FMO DATABASE

FMODB ID: 89GGY

Calculation Name: 1UF2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UF2

Chain ID: A

ChEMBL ID:

UniProt ID: P22472

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	967
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-24894571.103898
FMO2-HF: Nuclear repulsion	24514198.406033
FMO2-HF: Total energy	-380372.697865
FMO2-MP2: Total energy	-381484.15313

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:50:GLN)

Summations of interaction energy for fragment #1(A:50:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.424	-2.31	0.059	-0.809	-1.363	0.001

Interaction energy analysis for fragmet #1(A:50:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.026

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	52	VAL	0	-0.046	-0.034	2.985	-1.386	0.365	0.062	-0.689	-1.124	0.001
4	A	53	VAL	0	-0.007	0.006	5.756	0.502	0.502	0.000	0.000	0.000	0.000
5	A	54	SER	0	0.009	0.010	9.550	0.150	0.150	0.000	0.000	0.000	0.000
6	A	55	ARG	1	0.929	0.957	11.948	0.880	0.880	0.000	0.000	0.000	0.000
7	A	56	THR	0	0.007	0.005	15.018	0.107	0.107	0.000	0.000	0.000	0.000
8	A	57	PRO	0	-0.050	-0.020	15.618	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	58	ILE	0	0.008	0.018	16.816	0.001	0.001	0.000	0.000	0.000	0.000
10	A	59	PRO	0	0.017	0.026	18.285	0.056	0.056	0.000	0.000	0.000	0.000
11	A	60	LEU	0	-0.014	-0.002	20.898	0.024	0.024	0.000	0.000	0.000	0.000
12	A	61	SER	0	-0.026	-0.017	24.478	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	62	LYS	1	0.931	0.965	26.663	0.320	0.320	0.000	0.000	0.000	0.000
14	A	63	ILE	0	-0.027	-0.001	30.312	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	64	GLY	0	0.048	0.027	33.168	0.006	0.006	0.000	0.000	0.000	0.000
16	A	65	LEU	0	-0.014	-0.015	37.021	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	66	GLN	0	0.025	-0.002	38.800	0.004	0.004	0.000	0.000	0.000	0.000
18	A	67	ASP	-1	-0.866	-0.931	35.053	-0.216	-0.216	0.000	0.000	0.000	0.000
19	A	68	VAL	0	-0.061	-0.012	36.253	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	69	LYS	1	0.788	0.890	36.664	0.180	0.180	0.000	0.000	0.000	0.000
21	A	70	LYS	1	0.838	0.905	38.308	0.147	0.147	0.000	0.000	0.000	0.000
22	A	71	LEU	0	-0.074	-0.049	39.309	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	72	PHE	0	-0.011	0.002	43.301	0.005	0.005	0.000	0.000	0.000	0.000
24	A	73	ASP	-1	-0.850	-0.910	47.084	-0.125	-0.125	0.000	0.000	0.000	0.000
25	A	74	ILE	0	-0.031	-0.034	49.206	0.004	0.004	0.000	0.000	0.000	0.000
26	A	75	ASN	0	-0.053	-0.020	52.502	0.000	0.000	0.000	0.000	0.000	0.000
27	A	76	VAL	0	-0.019	-0.014	55.714	0.000	0.000	0.000	0.000	0.000	0.000
28	A	77	ILE	0	-0.025	0.001	59.086	0.000	0.000	0.000	0.000	0.000	0.000
29	A	78	LYS	1	0.882	0.944	62.637	0.070	0.070	0.000	0.000	0.000	0.000
30	A	79	CYS	0	-0.038	0.003	65.485	0.001	0.001	0.000	0.000	0.000	0.000
31	A	80	GLY	0	0.083	0.037	67.920	0.001	0.001	0.000	0.000	0.000	0.000
32	A	81	SER	0	-0.025	-0.020	71.659	0.001	0.001	0.000	0.000	0.000	0.000
33	A	82	SER	0	0.008	0.009	74.392	0.000	0.000	0.000	0.000	0.000	0.000
34	A	83	LEU	0	-0.052	-0.024	76.225	0.001	0.001	0.000	0.000	0.000	0.000
35	A	84	ARG	1	0.882	0.924	78.326	0.043	0.043	0.000	0.000	0.000	0.000
36	A	85	ILE	0	0.019	0.023	78.129	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	86	VAL	0	-0.008	-0.011	74.252	0.000	0.000	0.000	0.000	0.000	0.000
38	A	87	ASP	-1	-0.906	-0.950	76.386	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	88	GLU	-1	-0.924	-0.967	72.759	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	89	PRO	0	-0.059	-0.012	69.678	0.000	0.000	0.000	0.000	0.000	0.000
41	A	90	GLN	0	0.051	0.016	66.673	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	91	VAL	0	0.009	0.011	63.008	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	92	THR	0	-0.056	-0.036	61.792	0.000	0.000	0.000	0.000	0.000	0.000
44	A	93	PHE	0	0.015	0.001	57.255	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	94	ILE	0	-0.009	-0.009	56.311	0.001	0.001	0.000	0.000	0.000	0.000
46	A	95	VAL	0	-0.024	-0.007	51.052	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	96	SER	0	0.057	0.015	50.830	0.004	0.004	0.000	0.000	0.000	0.000
48	A	97	TYR	0	-0.045	-0.048	46.285	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	98	ALA	0	0.014	0.027	43.645	0.003	0.003	0.000	0.000	0.000	0.000
50	A	99	LYS	1	0.842	0.888	44.866	0.102	0.102	0.000	0.000	0.000	0.000
51	A	100	ASP	-1	-0.842	-0.902	39.881	-0.159	-0.159	0.000	0.000	0.000	0.000
52	A	101	ILE	0	0.002	-0.003	38.964	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	102	TYR	0	0.032	0.009	34.409	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	103	ASP	-1	-0.821	-0.916	35.225	-0.160	-0.160	0.000	0.000	0.000	0.000
55	A	104	LYS	1	0.913	0.946	28.038	0.294	0.294	0.000	0.000	0.000	0.000
56	A	105	PHE	0	0.027	0.007	31.486	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	106	MET	0	-0.002	0.017	33.185	0.009	0.009	0.000	0.000	0.000	0.000
58	A	107	CYS	0	-0.040	-0.014	33.953	0.005	0.005	0.000	0.000	0.000	0.000
59	A	108	ILE	0	0.037	0.022	36.725	0.008	0.008	0.000	0.000	0.000	0.000
60	A	109	GLU	-1	-0.775	-0.887	39.828	-0.104	-0.104	0.000	0.000	0.000	0.000
61	A	110	HIS	0	-0.091	-0.047	36.183	0.006	0.006	0.000	0.000	0.000	0.000
62	A	111	ASP	-1	-0.823	-0.936	39.216	-0.098	-0.098	0.000	0.000	0.000	0.000
63	A	112	SER	0	0.010	0.005	36.176	0.000	0.000	0.000	0.000	0.000	0.000
64	A	113	ALA	0	-0.063	-0.017	37.691	0.001	0.001	0.000	0.000	0.000	0.000
65	A	114	TYR	0	-0.002	-0.008	39.867	0.007	0.007	0.000	0.000	0.000	0.000
66	A	115	GLU	-1	-0.854	-0.904	35.001	-0.102	-0.102	0.000	0.000	0.000	0.000
67	A	116	PRO	0	0.063	0.034	33.379	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	117	SER	0	0.026	0.006	30.229	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	118	LEU	0	0.009	0.004	30.030	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	119	THR	0	0.009	0.001	31.543	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	120	MET	0	0.007	0.014	25.685	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	121	HIS	0	0.006	0.001	26.546	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	122	ARG	1	0.846	0.909	27.485	0.132	0.132	0.000	0.000	0.000	0.000
74	A	123	VAL	0	0.014	0.005	24.623	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	124	ARG	1	0.818	0.895	19.314	0.396	0.396	0.000	0.000	0.000	0.000
76	A	125	VAL	0	-0.020	-0.004	24.241	-0.037	-0.037	0.000	0.000	0.000	0.000
77	A	126	ILE	0	0.017	0.033	26.794	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	127	TYR	0	0.049	0.012	21.726	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	128	SER	0	-0.090	-0.052	23.037	-0.038	-0.038	0.000	0.000	0.000	0.000
80	A	129	MET	0	0.009	-0.002	24.271	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	130	LEU	0	0.016	0.003	24.257	0.004	0.004	0.000	0.000	0.000	0.000
82	A	131	ASN	0	-0.024	-0.022	20.812	-0.042	-0.042	0.000	0.000	0.000	0.000
83	A	132	ASP	-1	-0.865	-0.942	24.256	-0.320	-0.320	0.000	0.000	0.000	0.000
84	A	133	TYR	0	0.009	0.003	27.168	0.022	0.022	0.000	0.000	0.000	0.000
85	A	134	CYS	0	-0.039	-0.003	27.640	0.003	0.003	0.000	0.000	0.000	0.000
86	A	135	ALA	0	0.018	0.017	24.529	0.004	0.004	0.000	0.000	0.000	0.000
87	A	136	LYS	1	0.791	0.904	26.453	0.329	0.329	0.000	0.000	0.000	0.000
88	A	137	MET	0	0.039	0.025	29.234	0.024	0.024	0.000	0.000	0.000	0.000
89	A	138	ILE	0	-0.005	0.002	31.331	0.001	0.001	0.000	0.000	0.000	0.000
90	A	139	SER	0	-0.021	-0.027	33.400	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	140	GLU	-1	-0.977	-0.976	35.450	-0.177	-0.177	0.000	0.000	0.000	0.000
92	A	141	VAL	0	0.025	0.008	38.551	0.000	0.000	0.000	0.000	0.000	0.000
93	A	142	PRO	0	-0.008	0.008	41.974	0.004	0.004	0.000	0.000	0.000	0.000
94	A	143	TYR	0	0.007	-0.006	43.995	0.007	0.007	0.000	0.000	0.000	0.000
95	A	144	GLU	-1	-0.852	-0.896	47.584	-0.110	-0.110	0.000	0.000	0.000	0.000
96	A	145	SER	0	-0.043	-0.032	50.594	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	146	SER	0	-0.003	0.004	53.686	0.003	0.003	0.000	0.000	0.000	0.000
98	A	147	PHE	0	0.051	0.023	56.869	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	148	VAL	0	-0.004	0.002	58.658	0.000	0.000	0.000	0.000	0.000	0.000
100	A	149	GLY	0	0.015	0.011	61.429	0.001	0.001	0.000	0.000	0.000	0.000
101	A	150	GLU	-1	-0.929	-0.975	64.025	-0.065	-0.065	0.000	0.000	0.000	0.000
102	A	151	LEU	0	-0.005	0.013	58.778	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	152	PRO	0	-0.009	0.002	57.223	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	153	VAL	0	-0.010	-0.012	54.851	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	154	LYS	1	0.902	0.939	49.773	0.109	0.109	0.000	0.000	0.000	0.000
106	A	155	SER	0	0.047	0.040	50.342	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	156	VAL	0	0.021	-0.005	46.639	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	157	THR	0	-0.061	-0.058	47.621	0.003	0.003	0.000	0.000	0.000	0.000
109	A	158	LEU	0	-0.014	-0.004	48.267	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	159	ASN	0	-0.004	-0.005	49.647	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	160	LYS	1	0.920	0.960	44.864	0.137	0.137	0.000	0.000	0.000	0.000
112	A	161	LEU	0	-0.021	-0.003	44.093	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	162	GLY	0	0.027	0.021	46.391	0.000	0.000	0.000	0.000	0.000	0.000
114	A	163	ASP	-1	-0.813	-0.893	46.511	-0.129	-0.129	0.000	0.000	0.000	0.000
115	A	164	ARG	1	0.771	0.844	45.583	0.136	0.136	0.000	0.000	0.000	0.000
116	A	165	ASN	0	0.028	0.011	48.956	0.001	0.001	0.000	0.000	0.000	0.000
117	A	166	MET	0	0.006	-0.010	51.244	0.003	0.003	0.000	0.000	0.000	0.000
118	A	167	ASP	-1	-0.810	-0.905	53.746	-0.093	-0.093	0.000	0.000	0.000	0.000
119	A	168	ALA	0	0.018	0.018	54.499	0.004	0.004	0.000	0.000	0.000	0.000
120	A	169	LEU	0	-0.039	-0.022	52.688	0.003	0.003	0.000	0.000	0.000	0.000
121	A	170	ALA	0	0.001	-0.002	56.758	0.003	0.003	0.000	0.000	0.000	0.000
122	A	171	GLU	-1	-0.889	-0.960	59.089	-0.081	-0.081	0.000	0.000	0.000	0.000
123	A	172	HIS	0	-0.010	0.002	58.901	0.004	0.004	0.000	0.000	0.000	0.000
124	A	173	LEU	0	-0.049	-0.024	62.342	0.002	0.002	0.000	0.000	0.000	0.000
125	A	174	LEU	0	-0.011	0.014	64.973	0.000	0.000	0.000	0.000	0.000	0.000
126	A	175	PHE	0	0.000	0.009	68.656	0.001	0.001	0.000	0.000	0.000	0.000
127	A	176	GLU	-1	-0.908	-0.955	67.419	-0.064	-0.064	0.000	0.000	0.000	0.000
128	A	177	HIS	0	-0.004	-0.006	67.126	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	178	ASP	-1	-0.838	-0.919	66.567	-0.064	-0.064	0.000	0.000	0.000	0.000
130	A	179	VAL	0	0.002	0.016	62.080	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	180	VAL	0	0.045	0.019	62.656	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	181	ASN	0	-0.065	-0.036	63.413	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	182	ALA	0	0.041	0.021	60.435	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	183	GLN	0	-0.002	-0.011	58.692	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	184	ARG	1	0.756	0.862	58.596	0.070	0.070	0.000	0.000	0.000	0.000
136	A	185	GLU	-1	-0.824	-0.902	59.366	-0.079	-0.079	0.000	0.000	0.000	0.000
137	A	186	ASN	0	0.002	-0.002	55.053	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	187	ARG	1	0.900	0.948	54.420	0.083	0.083	0.000	0.000	0.000	0.000
139	A	188	ILE	0	-0.019	0.012	55.155	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	189	PHE	0	-0.018	-0.013	53.674	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	190	TYR	0	-0.013	-0.015	49.546	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	191	GLN	0	-0.064	-0.050	50.377	0.001	0.001	0.000	0.000	0.000	0.000
143	A	192	ARG	1	0.783	0.894	42.742	0.144	0.144	0.000	0.000	0.000	0.000
144	A	193	LYS	1	0.886	0.947	47.468	0.112	0.112	0.000	0.000	0.000	0.000
145	A	194	SER	0	0.055	0.026	46.747	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	195	ALA	0	-0.014	0.001	42.657	0.002	0.002	0.000	0.000	0.000	0.000
147	A	196	PRO	0	-0.031	-0.012	44.359	0.003	0.003	0.000	0.000	0.000	0.000
148	A	197	ALA	0	0.006	-0.013	41.933	0.004	0.004	0.000	0.000	0.000	0.000
149	A	198	VAL	0	-0.017	0.000	36.336	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	199	PRO	0	-0.014	0.011	36.150	0.001	0.001	0.000	0.000	0.000	0.000
151	A	200	VAL	0	0.009	0.001	30.834	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	201	ILE	0	0.000	0.007	33.736	0.006	0.006	0.000	0.000	0.000	0.000
153	A	202	PHE	0	0.002	0.016	28.015	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	203	GLY	0	-0.002	0.000	30.607	0.015	0.015	0.000	0.000	0.000	0.000
155	A	204	ASP	-1	-0.833	-0.881	28.423	-0.270	-0.270	0.000	0.000	0.000	0.000
156	A	205	ASP	-1	-0.860	-0.907	31.594	-0.138	-0.138	0.000	0.000	0.000	0.000
157	A	206	LEU	0	0.008	-0.007	31.096	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	207	GLU	-1	-0.865	-0.928	35.121	-0.122	-0.122	0.000	0.000	0.000	0.000
159	A	208	PRO	0	0.002	-0.013	37.975	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	209	ALA	0	0.017	0.013	39.557	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	210	VAL	0	0.003	-0.002	34.191	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	211	ARG	1	0.795	0.890	35.509	0.138	0.138	0.000	0.000	0.000	0.000
163	A	212	GLU	-1	-0.736	-0.826	33.862	-0.198	-0.198	0.000	0.000	0.000	0.000
164	A	213	ARG	1	0.889	0.936	36.956	0.150	0.150	0.000	0.000	0.000	0.000
165	A	214	ALA	0	0.060	0.020	40.503	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	215	ASN	0	-0.006	-0.012	42.458	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	216	LEU	0	-0.042	-0.004	38.178	0.004	0.004	0.000	0.000	0.000	0.000
168	A	217	TYR	0	-0.015	-0.029	35.370	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	218	HIS	0	-0.042	-0.042	41.045	0.017	0.017	0.000	0.000	0.000	0.000
170	A	219	ARG	1	0.803	0.891	42.069	0.121	0.121	0.000	0.000	0.000	0.000
171	A	220	TYR	0	0.011	-0.001	41.443	0.010	0.010	0.000	0.000	0.000	0.000
172	A	221	SER	0	0.005	0.009	44.638	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	222	VAL	0	-0.025	-0.025	43.100	0.003	0.003	0.000	0.000	0.000	0.000
174	A	223	PRO	0	0.030	0.029	46.443	0.001	0.001	0.000	0.000	0.000	0.000
175	A	224	TYR	0	-0.030	-0.037	41.470	0.003	0.003	0.000	0.000	0.000	0.000
176	A	225	HIS	0	0.089	0.056	45.084	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	226	GLN	0	0.073	0.023	42.440	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	227	ILE	0	-0.009	-0.013	41.007	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	228	GLU	-1	-0.720	-0.820	39.952	-0.150	-0.150	0.000	0.000	0.000	0.000
180	A	229	LEU	0	0.018	0.011	38.570	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	230	ALA	0	-0.022	-0.003	36.886	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	231	LEU	0	0.029	0.008	32.186	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	232	HIS	0	0.043	0.004	32.198	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	233	ALA	0	-0.017	0.008	33.008	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	234	LEU	0	0.017	0.005	30.626	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	235	ALA	0	0.029	0.022	28.757	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	236	ASN	0	-0.045	-0.037	28.899	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	237	ASP	-1	-0.830	-0.916	29.383	-0.267	-0.267	0.000	0.000	0.000	0.000
189	A	238	LEU	0	-0.011	-0.013	24.031	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	239	LEU	0	0.008	0.014	24.682	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	240	SER	0	-0.021	-0.018	25.880	-0.020	-0.020	0.000	0.000	0.000	0.000
192	A	241	ILE	0	-0.009	-0.018	23.176	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	242	GLN	0	-0.036	-0.030	20.033	-0.097	-0.097	0.000	0.000	0.000	0.000
194	A	243	TYR	0	-0.014	0.002	20.145	-0.041	-0.041	0.000	0.000	0.000	0.000
195	A	244	CYS	0	-0.030	0.012	23.754	0.032	0.032	0.000	0.000	0.000	0.000
196	A	245	HIS	0	0.084	0.060	25.951	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	246	PRO	0	0.001	-0.007	25.678	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	247	THR	0	0.050	0.010	26.641	0.005	0.005	0.000	0.000	0.000	0.000
199	A	248	VAL	0	-0.014	-0.003	25.814	0.011	0.011	0.000	0.000	0.000	0.000
200	A	249	VAL	0	0.020	-0.002	21.390	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	250	TYR	0	0.038	0.022	24.030	0.006	0.006	0.000	0.000	0.000	0.000
202	A	251	ASN	0	0.025	0.028	26.315	0.020	0.020	0.000	0.000	0.000	0.000
203	A	252	TYR	0	-0.007	0.016	19.108	0.021	0.021	0.000	0.000	0.000	0.000
204	A	253	LEU	0	0.000	-0.006	19.358	0.009	0.009	0.000	0.000	0.000	0.000
205	A	254	SER	0	-0.025	-0.023	23.268	0.027	0.027	0.000	0.000	0.000	0.000
206	A	255	SER	0	-0.044	-0.037	26.596	0.016	0.016	0.000	0.000	0.000	0.000
207	A	256	ARG	1	0.877	0.946	20.736	0.239	0.239	0.000	0.000	0.000	0.000
208	A	257	ALA	0	0.007	0.030	23.492	0.006	0.006	0.000	0.000	0.000	0.000
209	A	258	PRO	0	0.001	0.009	22.824	0.007	0.007	0.000	0.000	0.000	0.000
210	A	259	ASN	0	-0.011	-0.026	25.802	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	260	PHE	0	-0.020	-0.001	22.903	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	261	LEU	0	-0.042	-0.018	20.728	0.013	0.013	0.000	0.000	0.000	0.000
213	A	262	ARG	1	0.843	0.895	24.545	0.034	0.034	0.000	0.000	0.000	0.000
214	A	263	LEU	0	0.021	0.011	21.756	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	264	ASP	-1	-0.744	-0.881	23.609	-0.101	-0.101	0.000	0.000	0.000	0.000
216	A	265	ASP	-1	-0.795	-0.842	25.393	-0.076	-0.076	0.000	0.000	0.000	0.000
217	A	266	GLN	0	-0.038	-0.019	26.867	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	267	VAL	0	-0.026	-0.015	22.588	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	268	SER	0	-0.017	-0.029	25.750	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	269	LEU	0	0.002	0.022	28.244	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	270	LYS	1	0.926	0.987	25.746	0.265	0.265	0.000	0.000	0.000	0.000
222	A	271	LEU	0	-0.042	-0.038	23.408	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	272	THR	0	-0.014	-0.012	27.872	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	273	SER	0	-0.072	-0.051	31.394	0.003	0.003	0.000	0.000	0.000	0.000
225	A	274	ALA	0	-0.021	0.001	29.404	0.000	0.000	0.000	0.000	0.000	0.000
226	A	275	GLY	0	0.061	0.031	31.449	0.007	0.007	0.000	0.000	0.000	0.000
227	A	276	ILE	0	0.003	0.005	32.791	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	277	GLY	0	0.031	0.011	32.885	0.001	0.001	0.000	0.000	0.000	0.000
229	A	278	THR	0	-0.069	-0.027	28.669	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	279	LEU	0	-0.010	-0.011	25.697	0.005	0.005	0.000	0.000	0.000	0.000
231	A	280	MET	0	-0.020	-0.002	20.991	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	281	PRO	0	0.029	0.014	17.922	0.023	0.023	0.000	0.000	0.000	0.000
233	A	282	ARG	1	0.731	0.824	19.778	0.345	0.345	0.000	0.000	0.000	0.000
234	A	283	PRO	0	-0.045	-0.016	18.806	-0.063	-0.063	0.000	0.000	0.000	0.000
235	A	284	VAL	0	-0.016	-0.012	16.396	0.038	0.038	0.000	0.000	0.000	0.000
236	A	285	VAL	0	-0.001	-0.012	17.995	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	286	GLN	0	-0.025	-0.028	19.455	0.027	0.027	0.000	0.000	0.000	0.000
238	A	287	LEU	0	0.008	0.022	19.400	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	288	LEU	0	0.004	0.004	14.231	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	289	ASP	-1	-0.774	-0.860	17.779	-0.106	-0.106	0.000	0.000	0.000	0.000
241	A	290	TYR	0	-0.004	-0.043	15.020	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	291	ASP	-1	-0.801	-0.876	16.319	0.014	0.014	0.000	0.000	0.000	0.000
243	A	292	LEU	0	-0.036	-0.016	15.161	0.031	0.031	0.000	0.000	0.000	0.000
244	A	293	VAL	0	-0.020	-0.007	12.083	0.012	0.012	0.000	0.000	0.000	0.000
245	A	294	TYR	0	-0.046	-0.044	13.773	0.061	0.061	0.000	0.000	0.000	0.000
246	A	295	MET	0	-0.045	-0.008	15.937	0.013	0.013	0.000	0.000	0.000	0.000
247	A	296	SER	0	-0.032	-0.037	11.193	0.005	0.005	0.000	0.000	0.000	0.000
248	A	297	PRO	0	0.023	0.010	12.357	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	298	LEU	0	0.008	0.013	5.272	0.078	0.078	0.000	0.000	0.000	0.000
250	A	299	ALA	0	0.030	0.016	8.016	-0.032	-0.032	0.000	0.000	0.000	0.000
251	A	300	LEU	0	0.033	0.018	9.382	0.008	0.008	0.000	0.000	0.000	0.000
252	A	301	ASN	0	-0.030	-0.017	7.292	0.086	0.086	0.000	0.000	0.000	0.000
253	A	302	ASN	0	-0.040	-0.043	4.158	0.477	0.584	-0.001	-0.012	-0.094	0.000
254	A	303	LEU	0	-0.019	0.007	7.567	0.108	0.108	0.000	0.000	0.000	0.000
255	A	304	ALA	0	0.037	0.011	10.902	0.066	0.066	0.000	0.000	0.000	0.000
256	A	305	SER	0	-0.033	-0.019	7.460	0.169	0.169	0.000	0.000	0.000	0.000
257	A	306	ARG	1	0.798	0.885	5.833	0.407	0.407	0.000	0.000	0.000	0.000
258	A	307	LEU	0	-0.013	-0.006	10.750	0.005	0.005	0.000	0.000	0.000	0.000
259	A	308	LEU	0	0.024	0.001	14.130	-0.025	-0.025	0.000	0.000	0.000	0.000
260	A	309	ARG	1	0.863	0.939	6.833	-2.984	-2.984	0.000	0.000	0.000	0.000
261	A	310	LYS	1	0.809	0.916	13.659	-0.340	-0.340	0.000	0.000	0.000	0.000
262	A	311	ILE	0	-0.048	-0.006	15.712	-0.083	-0.083	0.000	0.000	0.000	0.000
263	A	312	SER	0	-0.007	0.001	19.078	0.034	0.034	0.000	0.000	0.000	0.000
264	A	313	LEU	0	-0.007	-0.013	21.292	-0.042	-0.042	0.000	0.000	0.000	0.000
265	A	314	HIS	0	-0.004	0.012	25.092	0.026	0.026	0.000	0.000	0.000	0.000
266	A	315	LEU	0	0.002	-0.009	27.482	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	316	VAL	0	-0.025	-0.004	30.645	0.007	0.007	0.000	0.000	0.000	0.000
268	A	317	MET	0	-0.011	-0.012	31.352	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	318	GLN	0	-0.012	-0.002	36.188	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	319	MET	0	0.010	-0.001	38.409	0.012	0.012	0.000	0.000	0.000	0.000
271	A	320	VAL	0	0.036	0.010	37.124	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	321	THR	0	0.033	0.018	40.028	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	322	ALA	0	-0.004	0.003	43.172	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	323	VAL	0	0.020	0.016	41.213	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	324	GLN	0	-0.035	-0.040	42.554	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	325	GLN	0	-0.076	-0.051	45.669	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	326	ASP	-1	-0.776	-0.845	47.287	0.096	0.096	0.000	0.000	0.000	0.000
278	A	327	LEU	0	-0.001	-0.011	44.911	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	328	GLY	0	0.013	-0.001	49.115	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	329	GLU	-1	-0.885	-0.922	51.098	0.080	0.080	0.000	0.000	0.000	0.000
281	A	330	VAL	0	-0.056	-0.021	51.569	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	331	VAL	0	-0.065	-0.039	51.308	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	332	SER	0	-0.043	-0.012	54.172	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	333	VAL	0	-0.026	-0.019	51.003	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	334	SER	0	0.002	0.014	54.434	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	335	SER	0	0.005	-0.016	54.547	0.001	0.001	0.000	0.000	0.000	0.000
287	A	336	ASN	0	-0.016	0.003	55.198	0.004	0.004	0.000	0.000	0.000	0.000
288	A	337	VAL	0	-0.028	-0.013	56.306	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	338	THR	0	0.011	0.013	51.702	0.004	0.004	0.000	0.000	0.000	0.000
290	A	339	ASN	0	0.011	-0.016	52.530	0.000	0.000	0.000	0.000	0.000	0.000
291	A	340	PRO	0	-0.028	-0.004	49.961	0.004	0.004	0.000	0.000	0.000	0.000
292	A	341	ALA	0	0.054	0.021	48.769	0.005	0.005	0.000	0.000	0.000	0.000
293	A	342	SER	0	0.034	0.022	48.893	0.005	0.005	0.000	0.000	0.000	0.000
294	A	343	ALA	0	0.007	-0.006	47.522	0.004	0.004	0.000	0.000	0.000	0.000
295	A	344	CYS	0	-0.087	-0.039	44.536	0.007	0.007	0.000	0.000	0.000	0.000
296	A	345	LEU	0	0.050	0.024	43.258	0.009	0.009	0.000	0.000	0.000	0.000
297	A	346	VAL	0	-0.014	0.003	42.924	0.005	0.005	0.000	0.000	0.000	0.000
298	A	347	ARG	1	0.882	0.933	39.854	-0.145	-0.145	0.000	0.000	0.000	0.000
299	A	348	MET	0	-0.039	0.010	38.394	0.010	0.010	0.000	0.000	0.000	0.000
300	A	349	ASN	0	-0.017	-0.012	33.450	0.015	0.015	0.000	0.000	0.000	0.000
301	A	350	VAL	0	0.051	0.014	31.197	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	351	GLN	0	0.041	0.021	26.355	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	352	GLY	0	0.052	0.033	28.938	0.022	0.022	0.000	0.000	0.000	0.000
304	A	353	VAL	0	-0.003	0.002	30.479	0.008	0.008	0.000	0.000	0.000	0.000
305	A	354	GLN	0	-0.010	-0.010	26.328	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	355	THR	0	-0.013	-0.014	25.917	0.028	0.028	0.000	0.000	0.000	0.000
307	A	356	LEU	0	-0.033	-0.015	26.724	0.008	0.008	0.000	0.000	0.000	0.000
308	A	357	ALA	0	0.023	0.006	28.105	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	358	VAL	0	0.012	-0.001	21.606	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	359	PHE	0	-0.058	-0.016	23.386	0.010	0.010	0.000	0.000	0.000	0.000
311	A	360	ILE	0	0.005	-0.003	24.884	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	361	ALA	0	0.020	0.008	23.168	-0.014	-0.014	0.000	0.000	0.000	0.000
313	A	362	GLN	0	0.048	0.027	20.086	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	363	SER	0	-0.025	-0.017	21.586	-0.016	-0.016	0.000	0.000	0.000	0.000
315	A	364	MET	0	-0.043	0.005	23.772	-0.028	-0.028	0.000	0.000	0.000	0.000
316	A	365	LEU	0	0.002	0.008	18.753	-0.025	-0.025	0.000	0.000	0.000	0.000
317	A	366	ASN	0	0.045	-0.006	17.612	-0.029	-0.029	0.000	0.000	0.000	0.000
318	A	367	PRO	0	-0.027	0.013	20.879	0.029	0.029	0.000	0.000	0.000	0.000
319	A	368	ASN	0	-0.034	-0.030	19.377	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	369	ILE	0	-0.029	-0.005	15.556	0.011	0.011	0.000	0.000	0.000	0.000
321	A	370	SER	0	-0.042	-0.046	18.268	0.030	0.030	0.000	0.000	0.000	0.000
322	A	371	TYR	0	0.008	0.009	20.786	-0.040	-0.040	0.000	0.000	0.000	0.000
323	A	372	GLY	0	0.004	-0.003	23.975	0.034	0.034	0.000	0.000	0.000	0.000
324	A	373	MET	0	-0.059	-0.026	26.688	-0.029	-0.029	0.000	0.000	0.000	0.000
325	A	374	ILE	0	-0.002	-0.013	29.301	0.006	0.006	0.000	0.000	0.000	0.000
326	A	375	SER	0	-0.013	-0.019	32.543	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	376	GLY	0	0.063	0.026	34.647	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	377	LEU	0	0.002	0.009	35.972	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	378	THR	0	0.014	-0.011	39.419	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	379	LEU	0	0.018	0.014	42.787	0.000	0.000	0.000	0.000	0.000	0.000
331	A	380	ASP	-1	-0.737	-0.837	45.384	0.096	0.096	0.000	0.000	0.000	0.000
332	A	381	CYS	0	-0.064	-0.005	40.982	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	382	PHE	0	0.062	0.016	42.179	0.001	0.001	0.000	0.000	0.000	0.000
334	A	383	SER	0	0.007	-0.018	45.923	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	384	ASN	0	-0.089	-0.030	44.321	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	385	PHE	0	0.046	0.005	45.646	0.005	0.005	0.000	0.000	0.000	0.000
337	A	386	ILE	0	0.039	0.034	43.330	0.001	0.001	0.000	0.000	0.000	0.000
338	A	387	TYR	0	-0.021	-0.030	37.478	0.001	0.001	0.000	0.000	0.000	0.000
339	A	388	GLY	0	0.037	0.017	41.220	0.004	0.004	0.000	0.000	0.000	0.000
340	A	389	ALA	0	0.010	0.005	42.548	0.000	0.000	0.000	0.000	0.000	0.000
341	A	390	CYS	0	-0.042	-0.018	38.797	0.001	0.001	0.000	0.000	0.000	0.000
342	A	391	LEU	0	0.025	0.008	36.760	0.006	0.006	0.000	0.000	0.000	0.000
343	A	392	MET	0	-0.048	-0.017	38.145	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	393	LEU	0	-0.003	-0.004	38.843	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	394	PHE	0	0.022	0.003	30.162	0.000	0.000	0.000	0.000	0.000	0.000
346	A	395	GLN	0	0.015	-0.001	34.239	0.000	0.000	0.000	0.000	0.000	0.000
347	A	396	ALA	0	0.010	0.007	35.210	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	397	LEU	0	-0.049	-0.019	31.958	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	398	ILE	0	-0.005	0.000	29.568	0.012	0.012	0.000	0.000	0.000	0.000
350	A	399	PRO	0	0.028	0.028	27.422	-0.013	-0.013	0.000	0.000	0.000	0.000
351	A	400	PRO	0	0.024	0.005	29.974	0.012	0.012	0.000	0.000	0.000	0.000
352	A	401	SER	0	0.013	0.002	25.891	0.001	0.001	0.000	0.000	0.000	0.000
353	A	402	ALA	0	-0.006	0.021	26.159	0.015	0.015	0.000	0.000	0.000	0.000
354	A	403	LEU	0	0.003	-0.002	27.245	0.018	0.018	0.000	0.000	0.000	0.000
355	A	404	THR	0	0.020	0.006	28.309	-0.010	-0.010	0.000	0.000	0.000	0.000
356	A	405	ALA	0	0.054	0.031	29.930	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	406	ARG	1	0.918	0.958	32.080	-0.182	-0.182	0.000	0.000	0.000	0.000
358	A	407	GLN	0	0.026	0.006	31.973	0.002	0.002	0.000	0.000	0.000	0.000
359	A	408	ARG	1	0.760	0.864	30.315	-0.150	-0.150	0.000	0.000	0.000	0.000
360	A	409	LEU	0	0.036	0.023	35.823	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	410	ASP	-1	-0.813	-0.884	36.989	0.138	0.138	0.000	0.000	0.000	0.000
362	A	411	ILE	0	-0.019	-0.004	35.656	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	412	ASN	0	-0.011	-0.004	39.786	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	413	ASN	0	0.051	0.022	42.162	-0.009	-0.009	0.000	0.000	0.000	0.000
365	A	414	ARG	1	0.782	0.891	40.272	-0.130	-0.130	0.000	0.000	0.000	0.000
366	A	415	PHE	0	0.006	0.005	43.942	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	416	ALA	0	0.025	0.006	45.719	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	417	TYR	0	-0.052	-0.039	47.547	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	418	PHE	0	0.004	-0.015	48.156	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	419	LEU	0	-0.030	-0.012	49.307	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	420	ILE	0	-0.011	-0.019	51.831	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	421	LYS	1	0.846	0.928	51.481	-0.093	-0.093	0.000	0.000	0.000	0.000
373	A	422	CYS	0	-0.062	-0.016	53.419	0.000	0.000	0.000	0.000	0.000	0.000
374	A	423	HIS	0	-0.016	-0.011	52.442	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	424	ALA	0	0.010	0.025	56.093	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	425	THR	0	0.010	-0.008	57.789	0.000	0.000	0.000	0.000	0.000	0.000
377	A	426	GLN	0	0.036	0.020	61.294	0.001	0.001	0.000	0.000	0.000	0.000
378	A	427	ALA	0	0.005	-0.009	63.263	0.000	0.000	0.000	0.000	0.000	0.000
379	A	428	THR	0	-0.021	-0.019	58.247	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	429	THR	0	0.047	0.012	57.736	0.000	0.000	0.000	0.000	0.000	0.000
381	A	430	ALA	0	0.000	0.008	59.523	0.000	0.000	0.000	0.000	0.000	0.000
382	A	431	ARG	1	0.756	0.845	58.892	-0.051	-0.051	0.000	0.000	0.000	0.000
383	A	432	LEU	0	0.015	0.005	55.638	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	433	VAL	0	0.015	0.012	57.413	0.001	0.001	0.000	0.000	0.000	0.000
385	A	434	ALA	0	-0.013	0.002	58.989	0.000	0.000	0.000	0.000	0.000	0.000
386	A	435	ASN	0	-0.103	-0.072	59.272	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	436	GLN	0	-0.037	-0.009	56.604	0.000	0.000	0.000	0.000	0.000	0.000
388	A	437	VAL	0	0.008	0.027	53.152	0.002	0.002	0.000	0.000	0.000	0.000
389	A	438	ILE	0	-0.040	-0.017	50.668	0.004	0.004	0.000	0.000	0.000	0.000
390	A	439	TYR	0	0.055	0.028	51.040	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	440	PRO	0	0.042	0.012	54.945	0.001	0.001	0.000	0.000	0.000	0.000
392	A	441	VAL	0	0.000	0.005	53.909	0.003	0.003	0.000	0.000	0.000	0.000
393	A	442	ASP	-1	-0.875	-0.939	53.967	0.073	0.073	0.000	0.000	0.000	0.000
394	A	443	ALA	0	0.014	0.032	54.302	0.001	0.001	0.000	0.000	0.000	0.000
395	A	444	ILE	0	-0.010	-0.033	49.422	0.002	0.002	0.000	0.000	0.000	0.000
396	A	445	ASP	-1	-0.827	-0.907	49.027	0.087	0.087	0.000	0.000	0.000	0.000
397	A	446	GLN	0	-0.038	-0.030	48.521	0.001	0.001	0.000	0.000	0.000	0.000
398	A	447	TRP	0	-0.035	-0.019	48.285	0.001	0.001	0.000	0.000	0.000	0.000
399	A	448	GLN	0	-0.088	-0.034	44.275	0.009	0.009	0.000	0.000	0.000	0.000
400	A	449	SER	0	-0.059	-0.064	40.363	-0.006	-0.006	0.000	0.000	0.000	0.000
401	A	450	ASN	0	0.003	0.003	42.047	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	451	GLY	0	0.023	0.005	40.878	0.001	0.001	0.000	0.000	0.000	0.000
403	A	452	ARG	1	0.845	0.924	41.904	-0.076	-0.076	0.000	0.000	0.000	0.000
404	A	453	ASP	-1	-0.756	-0.881	42.042	0.096	0.096	0.000	0.000	0.000	0.000
405	A	454	VAL	0	0.007	-0.010	43.934	-0.005	-0.005	0.000	0.000	0.000	0.000
406	A	455	LEU	0	-0.018	0.012	44.132	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	456	VAL	0	-0.002	-0.008	44.134	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	457	ALA	0	-0.018	-0.005	47.163	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	458	ILE	0	-0.001	-0.006	50.025	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	459	TYR	0	-0.043	-0.037	47.760	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	460	ASN	0	-0.053	-0.036	50.786	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	461	ASN	0	-0.034	-0.012	52.669	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	462	LEU	0	0.024	0.035	53.677	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	463	LEU	0	0.004	-0.002	57.064	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	464	PRO	0	0.013	-0.011	60.121	0.001	0.001	0.000	0.000	0.000	0.000
416	A	465	GLY	0	0.034	0.027	61.258	0.000	0.000	0.000	0.000	0.000	0.000
417	A	466	GLU	-1	-0.749	-0.815	59.030	0.053	0.053	0.000	0.000	0.000	0.000
418	A	467	LEU	0	0.012	-0.010	58.001	0.003	0.003	0.000	0.000	0.000	0.000
419	A	468	VAL	0	0.034	0.027	56.207	0.001	0.001	0.000	0.000	0.000	0.000
420	A	469	LEU	0	0.040	0.012	53.815	0.003	0.003	0.000	0.000	0.000	0.000
421	A	470	THR	0	0.012	-0.001	52.774	0.003	0.003	0.000	0.000	0.000	0.000
422	A	471	ASN	0	0.019	0.017	52.347	0.000	0.000	0.000	0.000	0.000	0.000
423	A	472	LEU	0	-0.006	0.010	50.071	0.002	0.002	0.000	0.000	0.000	0.000
424	A	473	ILE	0	0.016	0.005	47.595	0.004	0.004	0.000	0.000	0.000	0.000
425	A	474	GLN	0	-0.028	-0.002	47.291	0.001	0.001	0.000	0.000	0.000	0.000
426	A	475	THR	0	-0.010	-0.019	46.869	0.000	0.000	0.000	0.000	0.000	0.000
427	A	476	TYR	0	-0.037	-0.029	40.630	0.005	0.005	0.000	0.000	0.000	0.000
428	A	477	PHE	0	-0.022	-0.017	42.335	0.004	0.004	0.000	0.000	0.000	0.000
429	A	478	ARG	1	0.830	0.897	39.689	-0.086	-0.086	0.000	0.000	0.000	0.000
430	A	479	GLY	0	0.025	0.020	43.987	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	480	ASN	0	-0.036	-0.003	42.225	-0.007	-0.007	0.000	0.000	0.000	0.000
432	A	481	THR	0	0.033	0.017	46.197	0.002	0.002	0.000	0.000	0.000	0.000
433	A	482	ALA	0	0.032	0.016	47.406	0.003	0.003	0.000	0.000	0.000	0.000
434	A	483	GLN	0	0.068	0.020	47.577	0.003	0.003	0.000	0.000	0.000	0.000
435	A	484	GLN	0	0.024	0.021	44.804	0.002	0.002	0.000	0.000	0.000	0.000
436	A	485	ALA	0	0.003	0.000	43.272	0.003	0.003	0.000	0.000	0.000	0.000
437	A	486	ALA	0	-0.012	-0.015	42.677	0.004	0.004	0.000	0.000	0.000	0.000
438	A	487	GLU	-1	-0.839	-0.870	40.681	0.055	0.055	0.000	0.000	0.000	0.000
439	A	488	ILE	0	-0.016	-0.016	37.723	0.006	0.006	0.000	0.000	0.000	0.000
440	A	489	LEU	0	-0.067	-0.020	35.076	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	490	ILE	0	0.001	-0.013	30.119	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	491	PRO	0	0.011	0.015	34.267	0.006	0.006	0.000	0.000	0.000	0.000
443	A	492	ALA	0	0.029	0.017	33.807	0.003	0.003	0.000	0.000	0.000	0.000
444	A	493	ASP	-1	-0.874	-0.928	32.802	0.076	0.076	0.000	0.000	0.000	0.000
445	A	494	GLN	0	-0.080	-0.052	30.787	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	495	THR	0	-0.029	-0.018	28.612	0.005	0.005	0.000	0.000	0.000	0.000
447	A	496	SER	0	-0.062	-0.046	24.311	0.000	0.000	0.000	0.000	0.000	0.000
448	A	497	TYR	0	-0.088	-0.077	26.887	0.012	0.012	0.000	0.000	0.000	0.000
449	A	498	GLY	0	-0.006	0.020	29.468	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	499	ALA	0	-0.024	-0.022	32.680	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	500	ASN	0	0.006	0.001	33.823	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	501	GLU	-1	-0.679	-0.773	31.109	0.135	0.135	0.000	0.000	0.000	0.000
453	A	502	THR	0	0.036	0.003	35.052	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	503	ARG	1	0.851	0.891	37.340	-0.052	-0.052	0.000	0.000	0.000	0.000
455	A	504	ALA	0	0.016	0.016	39.378	0.004	0.004	0.000	0.000	0.000	0.000
456	A	505	LEU	0	-0.061	-0.007	35.858	0.005	0.005	0.000	0.000	0.000	0.000
457	A	506	SER	0	-0.004	-0.026	35.267	0.010	0.010	0.000	0.000	0.000	0.000
458	A	507	ALA	0	0.008	0.002	36.212	0.003	0.003	0.000	0.000	0.000	0.000
459	A	508	PRO	0	-0.028	0.015	38.281	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	509	TYR	0	0.014	0.005	33.789	0.009	0.009	0.000	0.000	0.000	0.000
461	A	510	LEU	0	-0.017	-0.009	31.041	-0.008	-0.008	0.000	0.000	0.000	0.000
462	A	511	PHE	0	0.003	-0.006	34.197	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	512	GLY	0	-0.015	0.014	36.584	-0.007	-0.007	0.000	0.000	0.000	0.000
464	A	513	ALA	0	-0.037	-0.016	34.466	-0.005	-0.005	0.000	0.000	0.000	0.000
465	A	514	PRO	0	0.038	0.010	34.953	0.008	0.008	0.000	0.000	0.000	0.000
466	A	515	ILE	0	0.037	0.000	29.014	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	516	ASN	0	0.000	-0.001	29.525	0.004	0.004	0.000	0.000	0.000	0.000
468	A	517	MET	0	-0.058	-0.026	30.413	-0.010	-0.010	0.000	0.000	0.000	0.000
469	A	518	LEU	0	-0.025	0.006	28.290	0.000	0.000	0.000	0.000	0.000	0.000
470	A	519	ALA	0	0.046	0.021	30.287	-0.006	-0.006	0.000	0.000	0.000	0.000
471	A	520	PRO	0	0.031	0.023	28.058	0.011	0.011	0.000	0.000	0.000	0.000
472	A	521	ASP	-1	-0.776	-0.869	27.567	0.072	0.072	0.000	0.000	0.000	0.000
473	A	522	ALA	0	-0.046	-0.030	28.014	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	523	ARG	1	0.783	0.850	29.290	-0.085	-0.085	0.000	0.000	0.000	0.000
475	A	524	LEU	0	0.008	0.011	25.271	-0.007	-0.007	0.000	0.000	0.000	0.000
476	A	525	SER	0	-0.029	0.001	26.600	-0.015	-0.015	0.000	0.000	0.000	0.000
477	A	526	THR	0	0.002	-0.014	27.014	-0.010	-0.010	0.000	0.000	0.000	0.000
478	A	527	TYR	0	0.058	0.020	23.978	-0.004	-0.004	0.000	0.000	0.000	0.000
479	A	528	LYS	1	0.816	0.910	19.657	-0.007	-0.007	0.000	0.000	0.000	0.000
480	A	529	ARG	1	0.847	0.901	23.188	0.030	0.030	0.000	0.000	0.000	0.000
481	A	530	ASP	-1	-0.874	-0.936	25.385	-0.107	-0.107	0.000	0.000	0.000	0.000
482	A	531	LEU	0	-0.087	-0.051	21.096	-0.026	-0.026	0.000	0.000	0.000	0.000
483	A	532	ALA	0	0.005	0.014	21.308	-0.041	-0.041	0.000	0.000	0.000	0.000
484	A	533	LEU	0	-0.029	-0.004	16.573	-0.030	-0.030	0.000	0.000	0.000	0.000
485	A	534	PRO	0	-0.027	-0.012	17.538	0.008	0.008	0.000	0.000	0.000	0.000
486	A	535	ASP	-1	-0.812	-0.885	20.508	-0.026	-0.026	0.000	0.000	0.000	0.000
487	A	536	ARG	1	0.789	0.882	16.126	0.030	0.030	0.000	0.000	0.000	0.000
488	A	537	SER	0	0.004	-0.003	22.483	-0.009	-0.009	0.000	0.000	0.000	0.000
489	A	538	PRO	0	0.030	0.015	22.325	0.004	0.004	0.000	0.000	0.000	0.000
490	A	539	ILE	0	-0.004	0.005	24.260	-0.019	-0.019	0.000	0.000	0.000	0.000
491	A	540	LEU	0	-0.038	-0.016	27.381	0.010	0.010	0.000	0.000	0.000	0.000
492	A	541	ILE	0	-0.030	-0.011	28.570	0.000	0.000	0.000	0.000	0.000	0.000
493	A	542	THR	0	-0.054	-0.049	31.046	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	543	THR	0	0.030	0.018	33.762	0.000	0.000	0.000	0.000	0.000	0.000
495	A	544	VAL	0	-0.031	-0.015	33.151	0.005	0.005	0.000	0.000	0.000	0.000
496	A	545	GLU	-1	-0.824	-0.890	36.422	0.053	0.053	0.000	0.000	0.000	0.000
497	A	546	GLY	0	-0.003	0.013	39.861	0.002	0.002	0.000	0.000	0.000	0.000
498	A	547	GLN	0	0.002	0.002	40.328	-0.005	-0.005	0.000	0.000	0.000	0.000
499	A	548	ASN	0	-0.010	-0.023	35.980	0.000	0.000	0.000	0.000	0.000	0.000
500	A	549	SER	0	-0.033	-0.027	38.018	0.006	0.006	0.000	0.000	0.000	0.000
501	A	550	ILE	0	-0.008	-0.001	33.855	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	551	SER	0	0.003	-0.009	37.352	0.002	0.002	0.000	0.000	0.000	0.000
503	A	552	ILE	0	-0.026	-0.023	37.754	0.008	0.008	0.000	0.000	0.000	0.000
504	A	553	GLU	-1	-0.878	-0.927	39.684	0.073	0.073	0.000	0.000	0.000	0.000
505	A	554	ASN	0	0.087	0.035	36.203	-0.007	-0.007	0.000	0.000	0.000	0.000
506	A	555	LEU	0	0.018	0.010	36.603	0.000	0.000	0.000	0.000	0.000	0.000
507	A	556	ARG	1	0.968	0.991	40.503	-0.074	-0.074	0.000	0.000	0.000	0.000
508	A	557	HIS	0	0.005	0.008	42.673	-0.004	-0.004	0.000	0.000	0.000	0.000
509	A	558	LYS	1	0.830	0.913	39.409	-0.114	-0.114	0.000	0.000	0.000	0.000
510	A	559	THR	0	0.021	0.003	43.447	0.001	0.001	0.000	0.000	0.000	0.000
511	A	560	GLY	0	0.001	0.005	45.711	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	561	LEU	0	-0.003	-0.003	44.080	-0.002	-0.002	0.000	0.000	0.000	0.000
513	A	562	ILE	0	-0.016	-0.009	42.979	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	563	ARG	1	0.866	0.914	47.478	-0.081	-0.081	0.000	0.000	0.000	0.000
515	A	564	ALA	0	-0.001	-0.002	50.802	-0.002	-0.002	0.000	0.000	0.000	0.000
516	A	565	MET	0	-0.041	-0.001	45.701	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	566	TYR	0	-0.058	-0.060	46.633	0.003	0.003	0.000	0.000	0.000	0.000
518	A	567	LEU	0	-0.034	-0.016	52.173	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	568	ASN	0	-0.004	0.015	54.702	-0.004	-0.004	0.000	0.000	0.000	0.000
520	A	569	GLY	0	0.002	0.014	56.568	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	570	PHE	0	-0.030	-0.031	53.020	0.003	0.003	0.000	0.000	0.000	0.000
522	A	571	VAL	0	-0.029	0.005	58.105	-0.003	-0.003	0.000	0.000	0.000	0.000
523	A	572	THR	0	-0.027	-0.037	57.837	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	573	GLN	0	-0.004	0.009	56.855	0.004	0.004	0.000	0.000	0.000	0.000
525	A	574	PRO	0	0.072	0.031	52.608	0.000	0.000	0.000	0.000	0.000	0.000
526	A	575	PRO	0	0.030	0.005	54.281	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	576	ALA	0	-0.011	-0.006	52.746	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	577	TRP	0	0.053	0.014	51.715	0.000	0.000	0.000	0.000	0.000	0.000
529	A	578	ILE	0	0.017	0.023	56.543	-0.002	-0.002	0.000	0.000	0.000	0.000
530	A	579	ARG	1	0.943	0.964	58.948	-0.074	-0.074	0.000	0.000	0.000	0.000
531	A	580	ASN	0	-0.024	-0.008	55.625	0.000	0.000	0.000	0.000	0.000	0.000
532	A	581	ALA	0	0.054	0.044	56.809	0.002	0.002	0.000	0.000	0.000	0.000
533	A	582	ASN	0	0.023	0.029	57.073	0.001	0.001	0.000	0.000	0.000	0.000
534	A	583	SER	0	0.038	0.019	54.547	0.002	0.002	0.000	0.000	0.000	0.000
535	A	584	ASN	0	-0.008	-0.016	52.509	0.004	0.004	0.000	0.000	0.000	0.000
536	A	585	THR	0	0.034	-0.001	52.428	0.002	0.002	0.000	0.000	0.000	0.000
537	A	586	ALA	0	-0.020	0.019	53.811	0.000	0.000	0.000	0.000	0.000	0.000
538	A	587	LEU	0	0.031	0.015	46.982	0.001	0.001	0.000	0.000	0.000	0.000
539	A	588	LEU	0	-0.014	-0.017	48.063	0.003	0.003	0.000	0.000	0.000	0.000
540	A	589	SER	0	-0.004	-0.019	49.354	0.000	0.000	0.000	0.000	0.000	0.000
541	A	590	ARG	1	0.828	0.880	47.842	-0.096	-0.096	0.000	0.000	0.000	0.000
542	A	591	PHE	0	0.005	-0.012	41.809	0.003	0.003	0.000	0.000	0.000	0.000
543	A	592	LEU	0	-0.046	-0.034	45.474	0.002	0.002	0.000	0.000	0.000	0.000
544	A	593	ASP	-1	-0.877	-0.924	46.889	0.080	0.080	0.000	0.000	0.000	0.000
545	A	594	ALA	0	-0.010	0.006	44.357	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	595	THR	0	-0.001	0.000	41.626	0.004	0.004	0.000	0.000	0.000	0.000
547	A	596	PRO	0	0.001	-0.008	40.566	0.006	0.006	0.000	0.000	0.000	0.000
548	A	597	ASN	0	0.014	0.008	39.652	-0.002	-0.002	0.000	0.000	0.000	0.000
549	A	598	LEU	0	-0.015	-0.014	35.926	0.008	0.008	0.000	0.000	0.000	0.000
550	A	599	LEU	0	0.001	0.012	35.240	0.008	0.008	0.000	0.000	0.000	0.000
551	A	600	GLY	0	0.026	0.010	34.523	0.001	0.001	0.000	0.000	0.000	0.000
552	A	601	ILE	0	-0.002	-0.005	29.929	0.011	0.011	0.000	0.000	0.000	0.000
553	A	602	TYR	0	0.018	0.005	30.265	0.005	0.005	0.000	0.000	0.000	0.000
554	A	603	GLH	0	-0.034	-0.044	31.025	0.000	0.000	0.000	0.000	0.000	0.000
555	A	604	ALA	0	-0.009	0.002	27.866	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	605	ILE	0	0.003	0.002	26.069	0.012	0.012	0.000	0.000	0.000	0.000
557	A	606	LEU	0	0.014	0.007	26.446	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	607	ALA	0	0.008	0.021	27.849	-0.016	-0.016	0.000	0.000	0.000	0.000
559	A	608	ASN	0	0.028	0.016	22.801	-0.025	-0.025	0.000	0.000	0.000	0.000
560	A	609	THR	0	-0.010	-0.020	23.590	0.003	0.003	0.000	0.000	0.000	0.000
561	A	610	TYR	0	0.046	0.012	23.317	-0.009	-0.009	0.000	0.000	0.000	0.000
562	A	611	ALA	0	-0.023	-0.006	19.286	-0.014	-0.014	0.000	0.000	0.000	0.000
563	A	612	ASN	0	0.001	-0.009	19.222	0.031	0.031	0.000	0.000	0.000	0.000
564	A	613	ALA	0	0.057	0.024	20.665	0.000	0.000	0.000	0.000	0.000	0.000
565	A	614	VAL	0	0.005	0.004	19.691	-0.026	-0.026	0.000	0.000	0.000	0.000
566	A	615	ASN	0	-0.024	-0.013	15.350	-0.016	-0.016	0.000	0.000	0.000	0.000
567	A	616	VAL	0	0.033	0.007	13.105	-0.011	-0.011	0.000	0.000	0.000	0.000
568	A	617	TYR	0	-0.019	-0.046	12.441	-0.011	-0.011	0.000	0.000	0.000	0.000
569	A	618	CYS	0	-0.049	-0.005	15.355	0.025	0.025	0.000	0.000	0.000	0.000
570	A	619	ASP	-1	-0.790	-0.883	19.098	0.026	0.026	0.000	0.000	0.000	0.000
571	A	620	SER	0	0.025	0.003	21.616	0.018	0.018	0.000	0.000	0.000	0.000
572	A	621	VAL	0	-0.009	0.007	24.333	0.003	0.003	0.000	0.000	0.000	0.000
573	A	622	TYR	0	-0.025	-0.034	24.058	0.013	0.013	0.000	0.000	0.000	0.000
574	A	623	ARG	1	0.826	0.897	20.997	-0.064	-0.064	0.000	0.000	0.000	0.000
575	A	624	ALA	0	0.008	-0.004	23.828	0.018	0.018	0.000	0.000	0.000	0.000
576	A	625	ASP	-1	-0.863	-0.932	23.644	0.103	0.103	0.000	0.000	0.000	0.000
577	A	626	ILE	0	0.000	0.003	18.964	0.009	0.009	0.000	0.000	0.000	0.000
578	A	627	PRO	0	0.015	0.020	19.851	0.008	0.008	0.000	0.000	0.000	0.000
579	A	628	ILE	0	0.041	0.030	20.952	0.022	0.022	0.000	0.000	0.000	0.000
580	A	629	GLU	-1	-0.859	-0.951	20.852	0.286	0.286	0.000	0.000	0.000	0.000
581	A	630	TRP	0	-0.022	-0.025	16.596	0.053	0.053	0.000	0.000	0.000	0.000
582	A	631	LYS	1	0.874	0.970	16.949	-0.161	-0.161	0.000	0.000	0.000	0.000
583	A	632	LEU	0	0.001	-0.001	14.590	0.014	0.014	0.000	0.000	0.000	0.000
584	A	633	HIS	0	-0.028	-0.013	18.810	-0.049	-0.049	0.000	0.000	0.000	0.000
585	A	634	GLN	0	0.010	0.010	21.911	0.058	0.058	0.000	0.000	0.000	0.000
586	A	635	SER	0	0.018	0.006	24.278	-0.023	-0.023	0.000	0.000	0.000	0.000
587	A	636	VAL	0	0.002	0.007	27.525	0.016	0.016	0.000	0.000	0.000	0.000
588	A	637	ASP	-1	-0.758	-0.859	30.086	0.179	0.179	0.000	0.000	0.000	0.000
589	A	638	PRO	0	0.016	0.008	33.831	0.002	0.002	0.000	0.000	0.000	0.000
590	A	639	GLN	0	-0.033	-0.032	36.101	-0.015	-0.015	0.000	0.000	0.000	0.000
591	A	640	ASP	-1	-0.823	-0.896	32.953	0.233	0.233	0.000	0.000	0.000	0.000
592	A	641	LEU	0	-0.043	-0.020	34.545	0.001	0.001	0.000	0.000	0.000	0.000
593	A	642	LEU	0	0.015	0.004	36.387	-0.009	-0.009	0.000	0.000	0.000	0.000
594	A	643	PHE	0	0.006	-0.008	35.268	-0.008	-0.008	0.000	0.000	0.000	0.000
595	A	644	GLY	0	0.027	0.012	35.918	0.000	0.000	0.000	0.000	0.000	0.000
596	A	645	VAL	0	-0.037	-0.019	36.597	-0.005	-0.005	0.000	0.000	0.000	0.000
597	A	646	PHE	0	0.011	0.004	40.155	-0.008	-0.008	0.000	0.000	0.000	0.000
598	A	647	GLY	0	0.049	0.032	38.230	-0.005	-0.005	0.000	0.000	0.000	0.000
599	A	648	ILE	0	-0.041	-0.015	33.860	0.002	0.002	0.000	0.000	0.000	0.000
600	A	649	VAL	0	0.014	0.011	36.700	-0.010	-0.010	0.000	0.000	0.000	0.000
601	A	650	PRO	0	-0.030	-0.011	36.765	0.006	0.006	0.000	0.000	0.000	0.000
602	A	651	GLN	0	0.035	0.034	34.818	-0.008	-0.008	0.000	0.000	0.000	0.000
603	A	652	TYR	0	-0.009	0.000	36.630	0.000	0.000	0.000	0.000	0.000	0.000
604	A	653	GLN	0	-0.015	-0.004	37.155	-0.007	-0.007	0.000	0.000	0.000	0.000
605	A	654	ILE	0	0.029	0.022	30.700	0.009	0.009	0.000	0.000	0.000	0.000
606	A	655	LEU	0	0.015	0.004	31.943	-0.009	-0.009	0.000	0.000	0.000	0.000
607	A	656	ASN	0	-0.005	-0.017	26.335	-0.015	-0.015	0.000	0.000	0.000	0.000
608	A	657	GLU	-1	-0.773	-0.858	25.412	0.071	0.071	0.000	0.000	0.000	0.000
609	A	658	ALA	0	-0.016	-0.001	20.325	0.001	0.001	0.000	0.000	0.000	0.000
610	A	659	VAL	0	0.026	0.003	17.954	-0.025	-0.025	0.000	0.000	0.000	0.000
611	A	660	PRO	0	0.009	0.007	18.033	0.055	0.055	0.000	0.000	0.000	0.000
612	A	661	ASP	-1	-0.779	-0.854	13.077	0.398	0.398	0.000	0.000	0.000	0.000
613	A	662	PHE	0	-0.022	-0.007	14.085	-0.093	-0.093	0.000	0.000	0.000	0.000
614	A	663	PHE	0	0.037	0.007	13.547	0.021	0.021	0.000	0.000	0.000	0.000
615	A	664	ALA	0	-0.034	0.001	9.803	-0.128	-0.128	0.000	0.000	0.000	0.000
616	A	665	GLY	0	-0.011	-0.020	8.182	0.216	0.216	0.000	0.000	0.000	0.000
617	A	666	GLY	0	-0.008	-0.005	9.197	-0.010	-0.010	0.000	0.000	0.000	0.000
618	A	667	GLU	-1	-0.758	-0.864	5.658	-1.108	-1.108	0.000	0.000	0.000	0.000
619	A	668	ASP	-1	-0.752	-0.856	5.377	-1.523	-1.523	0.000	0.000	0.000	0.000
620	A	669	ILE	0	-0.032	-0.003	8.060	0.171	0.171	0.000	0.000	0.000	0.000
621	A	670	LEU	0	0.003	0.010	11.617	0.076	0.076	0.000	0.000	0.000	0.000
622	A	671	ILE	0	0.017	0.007	7.616	0.065	0.065	0.000	0.000	0.000	0.000
623	A	672	LEU	0	-0.019	-0.002	10.882	0.113	0.113	0.000	0.000	0.000	0.000
624	A	673	GLN	0	0.043	0.010	12.926	0.037	0.037	0.000	0.000	0.000	0.000
625	A	674	LEU	0	0.003	0.001	13.871	0.047	0.047	0.000	0.000	0.000	0.000
626	A	675	ILE	0	0.005	0.004	11.278	0.050	0.050	0.000	0.000	0.000	0.000
627	A	676	ARG	1	0.752	0.848	15.579	0.181	0.181	0.000	0.000	0.000	0.000
628	A	677	ALA	0	0.009	0.008	18.588	0.023	0.023	0.000	0.000	0.000	0.000
629	A	678	VAL	0	0.018	0.015	18.092	0.021	0.021	0.000	0.000	0.000	0.000
630	A	679	TYR	0	-0.011	-0.026	19.775	0.025	0.025	0.000	0.000	0.000	0.000
631	A	680	ASP	-1	-0.794	-0.869	21.448	-0.144	-0.144	0.000	0.000	0.000	0.000
632	A	681	THR	0	-0.011	-0.010	23.462	0.016	0.016	0.000	0.000	0.000	0.000
633	A	682	LEU	0	-0.014	-0.010	22.634	0.011	0.011	0.000	0.000	0.000	0.000
634	A	683	SER	0	-0.069	-0.051	25.473	0.018	0.018	0.000	0.000	0.000	0.000
635	A	684	ASN	0	-0.033	-0.017	27.579	0.003	0.003	0.000	0.000	0.000	0.000
636	A	685	LYS	1	0.825	0.894	28.663	0.204	0.204	0.000	0.000	0.000	0.000
637	A	686	LEU	0	-0.048	0.006	28.712	0.005	0.005	0.000	0.000	0.000	0.000
638	A	687	GLY	0	-0.004	0.010	31.252	0.010	0.010	0.000	0.000	0.000	0.000
639	A	688	ARG	1	0.819	0.881	31.556	0.080	0.080	0.000	0.000	0.000	0.000
640	A	689	ASN	0	0.071	0.048	26.287	-0.018	-0.018	0.000	0.000	0.000	0.000
641	A	690	PRO	0	0.065	0.014	24.995	0.008	0.008	0.000	0.000	0.000	0.000
642	A	691	ALA	0	-0.010	-0.005	25.562	0.006	0.006	0.000	0.000	0.000	0.000
643	A	692	ASP	-1	-0.860	-0.900	27.339	-0.055	-0.055	0.000	0.000	0.000	0.000
644	A	693	ILE	0	-0.065	-0.030	30.097	0.005	0.005	0.000	0.000	0.000	0.000
645	A	694	PHE	0	0.003	-0.007	27.212	0.000	0.000	0.000	0.000	0.000	0.000
646	A	695	HIS	0	0.048	0.024	25.979	0.007	0.007	0.000	0.000	0.000	0.000
647	A	696	LEU	0	0.044	0.015	21.072	-0.011	-0.011	0.000	0.000	0.000	0.000
648	A	697	GLU	-1	-0.824	-0.903	19.846	-0.007	-0.007	0.000	0.000	0.000	0.000
649	A	698	GLU	-1	-0.833	-0.895	20.746	-0.130	-0.130	0.000	0.000	0.000	0.000
650	A	699	VAL	0	-0.017	-0.004	21.838	-0.024	-0.024	0.000	0.000	0.000	0.000
651	A	700	PHE	0	-0.017	-0.018	17.210	-0.023	-0.023	0.000	0.000	0.000	0.000
652	A	701	LYS	1	0.834	0.910	18.065	0.095	0.095	0.000	0.000	0.000	0.000
653	A	702	VAL	0	0.047	0.022	18.519	-0.048	-0.048	0.000	0.000	0.000	0.000
654	A	703	ILE	0	0.017	0.011	16.456	-0.042	-0.042	0.000	0.000	0.000	0.000
655	A	704	GLU	-1	-0.816	-0.908	13.546	-0.169	-0.169	0.000	0.000	0.000	0.000
656	A	705	GLU	-1	-0.835	-0.895	14.682	-0.450	-0.450	0.000	0.000	0.000	0.000
657	A	706	ILE	0	-0.017	0.010	17.072	-0.080	-0.080	0.000	0.000	0.000	0.000
658	A	707	VAL	0	0.018	-0.007	12.424	-0.062	-0.062	0.000	0.000	0.000	0.000
659	A	708	SER	0	-0.087	-0.053	12.681	-0.119	-0.119	0.000	0.000	0.000	0.000
660	A	709	VAL	0	-0.013	-0.008	13.693	-0.152	-0.152	0.000	0.000	0.000	0.000
661	A	710	LEU	0	-0.019	-0.010	15.939	-0.049	-0.049	0.000	0.000	0.000	0.000
662	A	711	VAL	0	-0.027	-0.019	10.432	-0.016	-0.016	0.000	0.000	0.000	0.000
663	A	712	GLN	0	-0.037	-0.016	11.349	-0.349	-0.349	0.000	0.000	0.000	0.000
664	A	713	GLN	0	0.011	0.016	4.199	0.393	0.596	-0.001	-0.105	-0.096	0.000
665	A	714	LYS	1	0.924	0.964	9.162	1.189	1.189	0.000	0.000	0.000	0.000
666	A	715	ILE	0	-0.018	-0.003	7.139	-0.039	-0.039	0.000	0.000	0.000	0.000
667	A	716	ASP	-1	-0.779	-0.886	9.075	0.303	0.303	0.000	0.000	0.000	0.000
668	A	717	VAL	0	0.019	-0.003	9.767	0.027	0.027	0.000	0.000	0.000	0.000
669	A	718	ARG	1	0.792	0.868	12.402	0.031	0.031	0.000	0.000	0.000	0.000
670	A	719	LYS	1	0.883	0.955	4.450	-1.046	-0.993	-0.001	-0.003	-0.049	0.000
671	A	720	TYR	0	-0.066	-0.046	5.694	0.189	0.189	0.000	0.000	0.000	0.000
672	A	721	PHE	0	-0.016	0.003	10.723	-0.024	-0.024	0.000	0.000	0.000	0.000
673	A	722	THR	0	0.050	0.039	12.146	-0.028	-0.028	0.000	0.000	0.000	0.000
674	A	723	GLU	-1	-0.821	-0.884	14.676	0.123	0.123	0.000	0.000	0.000	0.000
675	A	724	SER	0	-0.007	-0.008	16.312	-0.003	-0.003	0.000	0.000	0.000	0.000
676	A	725	MET	0	-0.033	0.003	12.803	0.017	0.017	0.000	0.000	0.000	0.000
677	A	726	ARG	1	0.840	0.916	13.454	-0.363	-0.363	0.000	0.000	0.000	0.000
678	A	727	SER	0	-0.010	0.008	15.814	-0.008	-0.008	0.000	0.000	0.000	0.000
679	A	728	GLY	0	0.039	0.003	13.873	-0.010	-0.010	0.000	0.000	0.000	0.000
680	A	729	SER	0	-0.015	-0.005	14.800	-0.033	-0.033	0.000	0.000	0.000	0.000
681	A	730	PHE	0	0.023	0.007	16.429	0.001	0.001	0.000	0.000	0.000	0.000
682	A	731	SER	0	0.009	-0.013	17.544	-0.029	-0.029	0.000	0.000	0.000	0.000
683	A	732	LYS	1	0.832	0.896	19.502	-0.016	-0.016	0.000	0.000	0.000	0.000
684	A	733	PRO	0	0.035	0.006	21.650	-0.018	-0.018	0.000	0.000	0.000	0.000
685	A	734	ARG	1	0.861	0.937	16.394	-0.159	-0.159	0.000	0.000	0.000	0.000
686	A	735	TRP	0	0.050	0.022	16.175	-0.020	-0.020	0.000	0.000	0.000	0.000
687	A	736	ASP	-1	-0.803	-0.888	19.381	-0.031	-0.031	0.000	0.000	0.000	0.000
688	A	737	ASN	0	-0.010	-0.014	22.132	-0.021	-0.021	0.000	0.000	0.000	0.000
689	A	738	PHE	0	0.008	0.005	15.811	-0.006	-0.006	0.000	0.000	0.000	0.000
690	A	739	LEU	0	-0.028	-0.005	20.115	-0.023	-0.023	0.000	0.000	0.000	0.000
691	A	740	ARG	1	0.873	0.935	22.558	0.009	0.009	0.000	0.000	0.000	0.000
692	A	741	ARG	1	0.800	0.881	20.571	0.109	0.109	0.000	0.000	0.000	0.000
693	A	742	PRO	0	0.014	0.018	24.002	-0.014	-0.014	0.000	0.000	0.000	0.000
694	A	743	VAL	0	0.015	-0.002	21.601	-0.003	-0.003	0.000	0.000	0.000	0.000
695	A	744	ALA	0	-0.008	0.004	22.622	0.005	0.005	0.000	0.000	0.000	0.000
696	A	745	GLN	0	-0.006	0.004	20.917	-0.004	-0.004	0.000	0.000	0.000	0.000
697	A	746	ARG	1	0.953	0.974	21.912	0.182	0.182	0.000	0.000	0.000	0.000
698	A	747	LEU	0	0.048	0.027	18.002	-0.011	-0.011	0.000	0.000	0.000	0.000
699	A	748	PRO	0	0.024	0.010	17.130	0.031	0.031	0.000	0.000	0.000	0.000
700	A	749	ASN	0	0.027	0.003	20.462	-0.008	-0.008	0.000	0.000	0.000	0.000
701	A	750	LEU	0	0.025	0.032	17.662	0.017	0.017	0.000	0.000	0.000	0.000
702	A	751	TYR	0	0.063	0.017	14.754	0.036	0.036	0.000	0.000	0.000	0.000
703	A	752	SER	0	0.003	0.006	20.364	0.030	0.030	0.000	0.000	0.000	0.000
704	A	753	VAL	0	0.007	0.019	23.519	0.024	0.024	0.000	0.000	0.000	0.000
705	A	754	ILE	0	0.017	0.011	20.320	0.015	0.015	0.000	0.000	0.000	0.000
706	A	755	MET	0	-0.011	-0.012	21.556	0.009	0.009	0.000	0.000	0.000	0.000
707	A	756	THR	0	-0.035	-0.021	24.229	0.030	0.030	0.000	0.000	0.000	0.000
708	A	757	GLN	0	-0.003	-0.009	27.008	0.032	0.032	0.000	0.000	0.000	0.000
709	A	758	ALA	0	0.011	0.011	25.142	0.011	0.011	0.000	0.000	0.000	0.000
710	A	759	ASP	-1	-0.816	-0.901	27.292	-0.196	-0.196	0.000	0.000	0.000	0.000
711	A	760	HIS	0	0.007	0.014	29.792	0.021	0.021	0.000	0.000	0.000	0.000
712	A	761	VAL	0	0.024	0.009	29.908	0.014	0.014	0.000	0.000	0.000	0.000
713	A	762	TYR	0	0.019	0.005	29.878	0.010	0.010	0.000	0.000	0.000	0.000
714	A	763	ASN	0	-0.057	-0.029	31.957	0.024	0.024	0.000	0.000	0.000	0.000
715	A	764	TYR	0	-0.026	-0.027	35.094	0.009	0.009	0.000	0.000	0.000	0.000
716	A	765	MET	0	-0.019	-0.010	32.851	0.007	0.007	0.000	0.000	0.000	0.000
717	A	766	THR	0	-0.012	-0.024	34.909	0.010	0.010	0.000	0.000	0.000	0.000
718	A	767	GLN	0	0.008	0.023	37.254	0.009	0.009	0.000	0.000	0.000	0.000
719	A	768	LEU	0	-0.002	-0.008	37.845	0.007	0.007	0.000	0.000	0.000	0.000
720	A	769	THR	0	-0.045	-0.049	39.256	0.002	0.002	0.000	0.000	0.000	0.000
721	A	770	HIS	0	-0.078	-0.036	41.296	0.009	0.009	0.000	0.000	0.000	0.000
722	A	771	ILE	0	-0.003	0.015	43.230	0.004	0.004	0.000	0.000	0.000	0.000
723	A	772	ILE	0	-0.027	0.006	41.242	-0.001	-0.001	0.000	0.000	0.000	0.000
724	A	773	PRO	0	0.009	-0.006	44.639	0.004	0.004	0.000	0.000	0.000	0.000
725	A	774	ILE	0	-0.032	-0.014	43.674	0.002	0.002	0.000	0.000	0.000	0.000
726	A	775	THR	0	-0.020	-0.010	47.800	0.001	0.001	0.000	0.000	0.000	0.000
727	A	776	ASP	-1	-0.794	-0.909	49.734	-0.070	-0.070	0.000	0.000	0.000	0.000
728	A	777	CYS	0	-0.130	-0.045	51.047	0.003	0.003	0.000	0.000	0.000	0.000
729	A	778	PHE	0	0.038	0.014	53.413	-0.002	-0.002	0.000	0.000	0.000	0.000
730	A	779	TYR	0	-0.050	-0.062	56.211	0.003	0.003	0.000	0.000	0.000	0.000
731	A	780	ILE	0	-0.004	0.003	59.552	-0.001	-0.001	0.000	0.000	0.000	0.000
732	A	781	VAL	0	-0.007	-0.004	62.132	0.002	0.002	0.000	0.000	0.000	0.000
733	A	782	LYS	1	0.793	0.875	65.660	0.037	0.037	0.000	0.000	0.000	0.000
734	A	783	ASN	0	-0.034	-0.031	67.837	-0.001	-0.001	0.000	0.000	0.000	0.000
735	A	784	SER	0	-0.005	-0.013	65.083	0.000	0.000	0.000	0.000	0.000	0.000
736	A	785	GLY	0	0.057	0.028	65.718	-0.001	-0.001	0.000	0.000	0.000	0.000
737	A	786	PHE	0	-0.011	-0.002	65.955	0.002	0.002	0.000	0.000	0.000	0.000
738	A	787	VAL	0	0.008	0.001	67.662	-0.001	-0.001	0.000	0.000	0.000	0.000
739	A	788	ASP	-1	-0.817	-0.882	69.822	-0.050	-0.050	0.000	0.000	0.000	0.000
740	A	789	ARG	1	0.902	0.923	71.548	0.043	0.043	0.000	0.000	0.000	0.000
741	A	790	GLY	0	0.010	-0.002	73.855	0.001	0.001	0.000	0.000	0.000	0.000
742	A	791	SER	0	-0.071	-0.038	71.242	0.000	0.000	0.000	0.000	0.000	0.000
743	A	792	THR	0	0.012	0.008	71.520	0.000	0.000	0.000	0.000	0.000	0.000
744	A	793	GLY	0	0.011	0.022	68.325	-0.002	-0.002	0.000	0.000	0.000	0.000
745	A	794	PRO	0	0.066	0.001	63.196	0.000	0.000	0.000	0.000	0.000	0.000
746	A	795	VAL	0	-0.026	0.002	62.138	-0.001	-0.001	0.000	0.000	0.000	0.000
747	A	796	ILE	0	-0.016	-0.008	64.917	0.002	0.002	0.000	0.000	0.000	0.000
748	A	797	ALA	0	-0.002	0.005	65.756	0.002	0.002	0.000	0.000	0.000	0.000
749	A	798	SER	0	-0.021	-0.018	61.317	-0.003	-0.003	0.000	0.000	0.000	0.000
750	A	799	SER	0	0.033	0.028	60.075	0.001	0.001	0.000	0.000	0.000	0.000
751	A	800	SER	0	-0.008	-0.026	60.231	0.001	0.001	0.000	0.000	0.000	0.000
752	A	801	VAL	0	-0.010	-0.015	62.649	0.002	0.002	0.000	0.000	0.000	0.000
753	A	802	TYR	0	0.061	0.035	62.952	-0.002	-0.002	0.000	0.000	0.000	0.000
754	A	803	GLU	-1	-0.821	-0.897	60.001	-0.059	-0.059	0.000	0.000	0.000	0.000
755	A	804	ASN	0	-0.023	-0.013	63.564	0.000	0.000	0.000	0.000	0.000	0.000
756	A	805	VAL	0	-0.014	-0.013	66.908	0.002	0.002	0.000	0.000	0.000	0.000
757	A	806	LEU	0	0.007	0.016	62.709	0.002	0.002	0.000	0.000	0.000	0.000
758	A	807	LYS	1	0.785	0.880	67.110	0.038	0.038	0.000	0.000	0.000	0.000
759	A	808	VAL	0	0.014	0.007	63.393	0.001	0.001	0.000	0.000	0.000	0.000
760	A	809	VAL	0	-0.053	-0.021	66.331	0.001	0.001	0.000	0.000	0.000	0.000
761	A	810	HIS	0	0.039	0.016	64.779	0.000	0.000	0.000	0.000	0.000	0.000
762	A	811	THR	0	-0.046	-0.041	59.479	-0.002	-0.002	0.000	0.000	0.000	0.000
763	A	812	ILE	0	-0.028	0.004	56.780	0.002	0.002	0.000	0.000	0.000	0.000
764	A	813	ALA	0	-0.015	-0.013	55.874	-0.002	-0.002	0.000	0.000	0.000	0.000
765	A	814	ASP	-1	-0.808	-0.899	51.580	-0.050	-0.050	0.000	0.000	0.000	0.000
766	A	815	PHE	0	0.060	-0.002	48.501	0.001	0.001	0.000	0.000	0.000	0.000
767	A	816	ASP	-1	-0.887	-0.934	49.882	-0.047	-0.047	0.000	0.000	0.000	0.000
768	A	817	ALA	0	-0.012	-0.015	52.725	0.003	0.003	0.000	0.000	0.000	0.000
769	A	818	ALA	0	-0.018	-0.013	54.803	0.002	0.002	0.000	0.000	0.000	0.000
770	A	819	ASN	0	0.000	-0.006	52.262	0.002	0.002	0.000	0.000	0.000	0.000
771	A	820	ALA	0	0.011	-0.002	55.478	0.002	0.002	0.000	0.000	0.000	0.000
772	A	821	LEU	0	-0.048	-0.029	57.761	0.002	0.002	0.000	0.000	0.000	0.000
773	A	822	ARG	1	0.803	0.873	58.065	0.041	0.041	0.000	0.000	0.000	0.000
774	A	823	LEU	0	-0.033	-0.016	55.368	0.002	0.002	0.000	0.000	0.000	0.000
775	A	824	GLN	0	0.014	0.020	59.984	0.002	0.002	0.000	0.000	0.000	0.000
776	A	825	ARG	1	0.887	0.948	61.381	0.029	0.029	0.000	0.000	0.000	0.000
777	A	826	ARG	1	0.819	0.891	65.748	0.029	0.029	0.000	0.000	0.000	0.000
778	A	827	ARG	1	0.844	0.905	69.492	0.019	0.019	0.000	0.000	0.000	0.000
779	A	828	VAL	0	-0.026	-0.002	72.564	0.000	0.000	0.000	0.000	0.000	0.000
780	A	829	ASP	-1	-0.739	-0.831	75.114	-0.023	-0.023	0.000	0.000	0.000	0.000
781	A	830	ASN	0	0.007	-0.012	77.183	0.001	0.001	0.000	0.000	0.000	0.000
782	A	831	THR	0	-0.088	-0.042	76.425	0.001	0.001	0.000	0.000	0.000	0.000
783	A	832	SER	0	-0.028	-0.024	73.289	-0.001	-0.001	0.000	0.000	0.000	0.000
784	A	833	TYR	0	-0.018	-0.030	65.856	0.001	0.001	0.000	0.000	0.000	0.000
785	A	834	THR	0	-0.013	-0.008	68.698	-0.001	-0.001	0.000	0.000	0.000	0.000
786	A	835	ASP	-1	-0.751	-0.862	63.451	-0.036	-0.036	0.000	0.000	0.000	0.000
787	A	836	SER	0	0.009	-0.005	63.849	0.000	0.000	0.000	0.000	0.000	0.000
788	A	837	LEU	0	-0.004	0.022	59.286	0.000	0.000	0.000	0.000	0.000	0.000
789	A	838	SER	0	-0.024	-0.054	63.358	-0.001	-0.001	0.000	0.000	0.000	0.000
790	A	839	ASP	-1	-0.808	-0.871	65.871	-0.030	-0.030	0.000	0.000	0.000	0.000
791	A	840	MET	0	-0.024	0.002	62.270	0.000	0.000	0.000	0.000	0.000	0.000
792	A	841	PHE	0	0.023	0.014	65.064	0.000	0.000	0.000	0.000	0.000	0.000
793	A	842	ASN	0	-0.008	-0.012	67.042	-0.001	-0.001	0.000	0.000	0.000	0.000
794	A	843	GLY	0	-0.006	0.004	70.476	0.000	0.000	0.000	0.000	0.000	0.000
795	A	844	LEU	0	-0.053	0.005	66.176	0.000	0.000	0.000	0.000	0.000	0.000
796	A	845	ARG	1	0.831	0.888	70.911	0.037	0.037	0.000	0.000	0.000	0.000
797	A	846	SER	0	0.016	0.006	72.149	-0.002	-0.002	0.000	0.000	0.000	0.000
798	A	847	ILE	0	0.032	0.020	72.511	0.001	0.001	0.000	0.000	0.000	0.000
799	A	848	SER	0	0.039	0.025	73.494	-0.001	-0.001	0.000	0.000	0.000	0.000
800	A	849	SER	0	0.076	0.018	71.783	-0.001	-0.001	0.000	0.000	0.000	0.000
801	A	850	SER	0	0.021	0.008	73.595	-0.001	-0.001	0.000	0.000	0.000	0.000
802	A	851	GLU	-1	-0.866	-0.932	76.029	-0.037	-0.037	0.000	0.000	0.000	0.000
803	A	852	PHE	0	-0.013	-0.016	70.326	0.000	0.000	0.000	0.000	0.000	0.000
804	A	853	VAL	0	-0.011	0.009	72.145	-0.001	-0.001	0.000	0.000	0.000	0.000
805	A	854	ARG	1	0.834	0.941	74.335	0.037	0.037	0.000	0.000	0.000	0.000
806	A	855	SER	0	-0.036	-0.047	77.297	-0.001	-0.001	0.000	0.000	0.000	0.000
807	A	856	VAL	0	-0.020	-0.015	79.445	0.001	0.001	0.000	0.000	0.000	0.000
808	A	857	ASN	0	-0.056	-0.037	82.114	0.000	0.000	0.000	0.000	0.000	0.000
809	A	858	GLY	0	0.046	0.026	80.228	0.000	0.000	0.000	0.000	0.000	0.000
810	A	859	ARG	1	0.808	0.888	73.183	0.046	0.046	0.000	0.000	0.000	0.000
811	A	860	SER	0	0.047	0.026	74.294	0.001	0.001	0.000	0.000	0.000	0.000
812	A	861	VAL	0	-0.055	-0.034	76.354	0.000	0.000	0.000	0.000	0.000	0.000
813	A	862	PHE	0	0.013	0.015	73.128	0.001	0.001	0.000	0.000	0.000	0.000
814	A	863	THR	0	0.000	-0.011	76.306	0.000	0.000	0.000	0.000	0.000	0.000
815	A	864	GLU	-1	-0.831	-0.878	75.798	-0.035	-0.035	0.000	0.000	0.000	0.000
816	A	865	GLY	0	-0.007	0.007	76.088	-0.001	-0.001	0.000	0.000	0.000	0.000
817	A	866	ARG	1	0.870	0.920	69.360	0.042	0.042	0.000	0.000	0.000	0.000
818	A	867	ILE	0	-0.018	-0.001	67.418	0.001	0.001	0.000	0.000	0.000	0.000
819	A	868	ASP	-1	-0.823	-0.901	68.776	-0.038	-0.038	0.000	0.000	0.000	0.000
820	A	869	ALA	0	0.020	0.007	64.479	-0.001	-0.001	0.000	0.000	0.000	0.000
821	A	870	ILE	0	0.013	0.011	61.225	0.001	0.001	0.000	0.000	0.000	0.000
822	A	871	LYS	1	0.877	0.940	56.125	0.058	0.058	0.000	0.000	0.000	0.000
823	A	872	VAL	0	0.001	-0.010	54.964	0.002	0.002	0.000	0.000	0.000	0.000
824	A	873	ASN	0	0.006	0.012	53.856	-0.004	-0.004	0.000	0.000	0.000	0.000
825	A	874	MET	0	-0.020	0.007	50.795	0.000	0.000	0.000	0.000	0.000	0.000
826	A	875	ARG	1	0.911	0.965	41.324	0.102	0.102	0.000	0.000	0.000	0.000
827	A	876	ALA	0	-0.002	0.005	48.627	0.001	0.001	0.000	0.000	0.000	0.000
828	A	877	LYS	1	0.870	0.918	43.617	0.105	0.105	0.000	0.000	0.000	0.000
829	A	878	PHE	0	0.008	0.005	48.662	0.003	0.003	0.000	0.000	0.000	0.000
830	A	879	ASP	-1	-0.851	-0.915	49.958	-0.096	-0.096	0.000	0.000	0.000	0.000
831	A	880	LEU	0	0.017	0.010	51.124	0.004	0.004	0.000	0.000	0.000	0.000
832	A	881	GLN	0	-0.002	0.002	52.308	-0.003	-0.003	0.000	0.000	0.000	0.000
833	A	882	PHE	0	0.053	0.024	53.759	0.003	0.003	0.000	0.000	0.000	0.000
834	A	883	ILE	0	-0.018	-0.011	57.502	-0.001	-0.001	0.000	0.000	0.000	0.000
835	A	884	THR	0	-0.031	-0.022	60.154	0.000	0.000	0.000	0.000	0.000	0.000
836	A	885	GLU	-1	-0.776	-0.851	62.723	-0.057	-0.057	0.000	0.000	0.000	0.000
837	A	886	GLU	-1	-0.776	-0.874	64.509	-0.065	-0.065	0.000	0.000	0.000	0.000
838	A	887	GLY	0	0.029	0.025	67.742	0.001	0.001	0.000	0.000	0.000	0.000
839	A	888	GLY	0	-0.003	0.008	70.288	0.002	0.002	0.000	0.000	0.000	0.000
840	A	889	TYR	0	-0.001	-0.007	71.143	-0.001	-0.001	0.000	0.000	0.000	0.000
841	A	890	SER	0	-0.043	-0.030	71.340	0.001	0.001	0.000	0.000	0.000	0.000
842	A	891	LYS	1	0.913	0.938	67.539	0.053	0.053	0.000	0.000	0.000	0.000
843	A	892	PRO	0	0.026	0.022	68.001	-0.001	-0.001	0.000	0.000	0.000	0.000
844	A	893	PRO	0	0.029	0.041	63.776	-0.001	-0.001	0.000	0.000	0.000	0.000
845	A	894	ASN	0	-0.010	-0.015	60.071	0.003	0.003	0.000	0.000	0.000	0.000
846	A	895	VAL	0	-0.037	-0.013	60.562	-0.003	-0.003	0.000	0.000	0.000	0.000
847	A	896	LYS	1	0.859	0.919	52.768	0.084	0.084	0.000	0.000	0.000	0.000
848	A	897	LYS	1	0.805	0.893	59.002	0.053	0.053	0.000	0.000	0.000	0.000
849	A	898	LEU	0	0.003	0.010	55.436	-0.001	-0.001	0.000	0.000	0.000	0.000
850	A	899	MET	0	0.002	-0.008	59.310	0.002	0.002	0.000	0.000	0.000	0.000
851	A	900	PHE	0	0.058	0.005	60.201	-0.001	-0.001	0.000	0.000	0.000	0.000
852	A	901	SER	0	-0.014	-0.027	60.909	0.001	0.001	0.000	0.000	0.000	0.000
853	A	902	ASP	-1	-0.779	-0.870	57.007	-0.054	-0.054	0.000	0.000	0.000	0.000
854	A	903	PHE	0	0.027	0.007	54.444	-0.001	-0.001	0.000	0.000	0.000	0.000
855	A	904	LEU	0	-0.004	-0.001	56.479	0.000	0.000	0.000	0.000	0.000	0.000
856	A	905	SER	0	0.043	0.020	55.347	0.001	0.001	0.000	0.000	0.000	0.000
857	A	906	PHE	0	-0.027	0.001	48.963	0.000	0.000	0.000	0.000	0.000	0.000
858	A	907	LEU	0	0.024	0.004	52.298	-0.001	-0.001	0.000	0.000	0.000	0.000
859	A	908	ASP	-1	-0.832	-0.880	53.346	-0.041	-0.041	0.000	0.000	0.000	0.000
860	A	909	SER	0	-0.094	-0.059	50.502	0.002	0.002	0.000	0.000	0.000	0.000
861	A	910	HIS	1	0.847	0.901	45.948	0.063	0.063	0.000	0.000	0.000	0.000
862	A	911	LYS	1	0.890	0.957	49.559	0.041	0.041	0.000	0.000	0.000	0.000
863	A	912	SER	0	-0.037	-0.024	48.351	0.003	0.003	0.000	0.000	0.000	0.000
864	A	913	ASP	-1	-0.839	-0.888	45.206	-0.063	-0.063	0.000	0.000	0.000	0.000
865	A	914	TYR	0	-0.025	-0.020	38.129	0.000	0.000	0.000	0.000	0.000	0.000
866	A	915	ARG	1	0.869	0.923	37.001	0.083	0.083	0.000	0.000	0.000	0.000
867	A	916	PRO	0	-0.002	0.014	43.774	0.000	0.000	0.000	0.000	0.000	0.000
868	A	917	PRO	0	-0.023	0.008	44.763	-0.005	-0.005	0.000	0.000	0.000	0.000
869	A	918	LEU	0	-0.027	-0.001	43.784	0.002	0.002	0.000	0.000	0.000	0.000
870	A	919	LEU	0	-0.024	0.003	46.551	0.000	0.000	0.000	0.000	0.000	0.000
871	A	920	THR	0	-0.012	-0.016	47.916	-0.004	-0.004	0.000	0.000	0.000	0.000
872	A	921	VAL	0	-0.007	-0.004	50.206	0.003	0.003	0.000	0.000	0.000	0.000
873	A	922	PRO	0	-0.017	0.000	53.231	-0.003	-0.003	0.000	0.000	0.000	0.000
874	A	923	ILE	0	-0.018	-0.006	54.558	0.003	0.003	0.000	0.000	0.000	0.000
875	A	924	THR	0	0.014	0.009	56.315	-0.003	-0.003	0.000	0.000	0.000	0.000
876	A	925	ILE	0	-0.016	-0.005	58.120	0.003	0.003	0.000	0.000	0.000	0.000
877	A	926	GLY	0	0.047	0.022	60.451	-0.002	-0.002	0.000	0.000	0.000	0.000
878	A	927	LEU	0	0.003	-0.009	58.627	0.002	0.002	0.000	0.000	0.000	0.000
879	A	928	ASN	0	-0.042	-0.029	63.223	0.001	0.001	0.000	0.000	0.000	0.000
880	A	929	ASN	0	0.078	0.019	64.551	-0.002	-0.002	0.000	0.000	0.000	0.000
881	A	930	LEU	0	-0.057	-0.003	66.565	0.001	0.001	0.000	0.000	0.000	0.000
882	A	931	GLY	0	0.019	-0.006	69.194	0.001	0.001	0.000	0.000	0.000	0.000
883	A	932	GLU	-1	-0.894	-0.946	66.257	-0.064	-0.064	0.000	0.000	0.000	0.000
884	A	933	THR	0	-0.103	-0.055	69.655	0.002	0.002	0.000	0.000	0.000	0.000
885	A	934	ASN	0	-0.009	-0.010	72.881	0.002	0.002	0.000	0.000	0.000	0.000
886	A	935	SER	0	-0.014	-0.006	76.055	0.001	0.001	0.000	0.000	0.000	0.000
887	A	936	ASN	0	0.025	0.013	79.666	0.000	0.000	0.000	0.000	0.000	0.000
888	A	937	THR	0	-0.048	-0.017	82.409	0.001	0.001	0.000	0.000	0.000	0.000
889	A	938	LEU	0	0.027	0.014	82.538	-0.001	-0.001	0.000	0.000	0.000	0.000
890	A	939	ARG	1	0.937	0.948	79.253	0.043	0.043	0.000	0.000	0.000	0.000
891	A	940	MET	0	-0.020	0.004	76.573	0.000	0.000	0.000	0.000	0.000	0.000
892	A	941	ARG	1	0.881	0.925	82.190	0.036	0.036	0.000	0.000	0.000	0.000
893	A	942	SER	0	0.049	0.035	81.062	-0.002	-0.002	0.000	0.000	0.000	0.000
894	A	943	GLU	-1	-0.748	-0.881	79.764	-0.037	-0.037	0.000	0.000	0.000	0.000
895	A	944	ALA	0	0.015	0.009	78.673	-0.001	-0.001	0.000	0.000	0.000	0.000
896	A	945	ILE	0	-0.009	0.006	74.955	-0.001	-0.001	0.000	0.000	0.000	0.000
897	A	946	ASP	-1	-0.750	-0.832	74.529	-0.044	-0.044	0.000	0.000	0.000	0.000
898	A	947	GLU	-1	-0.980	-0.990	74.304	-0.040	-0.040	0.000	0.000	0.000	0.000
899	A	948	TYR	0	-0.066	-0.032	68.237	0.000	0.000	0.000	0.000	0.000	0.000
900	A	949	PHE	0	0.038	0.013	69.231	-0.001	-0.001	0.000	0.000	0.000	0.000
901	A	950	SER	0	-0.078	-0.044	69.651	-0.001	-0.001	0.000	0.000	0.000	0.000
902	A	951	SER	0	0.027	-0.009	66.910	0.000	0.000	0.000	0.000	0.000	0.000
903	A	952	TYR	0	-0.055	-0.059	62.907	-0.002	-0.002	0.000	0.000	0.000	0.000
904	A	953	VAL	0	-0.058	-0.014	65.316	-0.001	-0.001	0.000	0.000	0.000	0.000
905	A	954	GLY	0	0.002	-0.003	66.960	0.000	0.000	0.000	0.000	0.000	0.000
906	A	955	ALA	0	-0.018	0.005	62.071	0.000	0.000	0.000	0.000	0.000	0.000
907	A	956	GLN	0	-0.005	0.007	62.528	0.001	0.001	0.000	0.000	0.000	0.000
908	A	957	ILE	0	-0.033	-0.006	56.880	0.001	0.001	0.000	0.000	0.000	0.000
909	A	958	LEU	0	-0.029	-0.003	58.570	-0.001	-0.001	0.000	0.000	0.000	0.000
910	A	959	VAL	0	0.063	0.027	53.999	0.001	0.001	0.000	0.000	0.000	0.000
911	A	960	PRO	0	0.017	0.017	57.446	0.000	0.000	0.000	0.000	0.000	0.000
912	A	961	ILE	0	0.019	0.005	58.232	-0.003	-0.003	0.000	0.000	0.000	0.000
913	A	962	ASN	0	-0.004	-0.010	58.754	-0.001	-0.001	0.000	0.000	0.000	0.000
914	A	963	VAL	0	0.012	0.020	53.111	-0.001	-0.001	0.000	0.000	0.000	0.000
915	A	964	VAL	0	-0.043	-0.013	53.788	-0.004	-0.004	0.000	0.000	0.000	0.000
916	A	965	ASP	-1	-0.863	-0.909	51.641	-0.094	-0.094	0.000	0.000	0.000	0.000
917	A	966	THR	0	-0.044	-0.028	53.069	-0.002	-0.002	0.000	0.000	0.000	0.000
918	A	967	ARG	1	0.876	0.953	52.873	0.095	0.095	0.000	0.000	0.000	0.000
919	A	968	VAL	0	0.012	0.007	55.852	0.000	0.000	0.000	0.000	0.000	0.000
920	A	969	TYR	0	0.021	0.008	54.835	0.000	0.000	0.000	0.000	0.000	0.000
921	A	970	THR	0	0.017	0.005	60.117	-0.001	-0.001	0.000	0.000	0.000	0.000
922	A	971	GLU	-1	-0.920	-0.951	62.136	-0.069	-0.069	0.000	0.000	0.000	0.000
923	A	972	PHE	0	0.008	-0.012	56.273	-0.002	-0.002	0.000	0.000	0.000	0.000
924	A	973	SER	0	-0.019	-0.021	58.473	-0.004	-0.004	0.000	0.000	0.000	0.000
925	A	974	GLU	-1	-0.777	-0.872	57.698	-0.087	-0.087	0.000	0.000	0.000	0.000
926	A	975	LEU	0	-0.030	0.004	54.725	-0.003	-0.003	0.000	0.000	0.000	0.000
927	A	976	ARG	1	0.801	0.888	54.011	0.083	0.083	0.000	0.000	0.000	0.000
928	A	977	ASN	0	-0.043	-0.046	52.936	-0.006	-0.006	0.000	0.000	0.000	0.000
929	A	978	PHE	0	-0.055	-0.004	49.905	-0.004	-0.004	0.000	0.000	0.000	0.000
930	A	979	PHE	0	-0.022	-0.013	47.928	-0.006	-0.006	0.000	0.000	0.000	0.000
931	A	980	THR	0	-0.039	-0.018	48.907	0.000	0.000	0.000	0.000	0.000	0.000
932	A	981	GLY	0	0.039	0.026	44.953	-0.001	-0.001	0.000	0.000	0.000	0.000
933	A	982	ASP	-1	-0.864	-0.919	43.791	-0.133	-0.133	0.000	0.000	0.000	0.000
934	A	983	VAL	0	0.001	0.013	39.295	-0.008	-0.008	0.000	0.000	0.000	0.000
935	A	984	VAL	0	-0.007	-0.020	39.256	0.009	0.009	0.000	0.000	0.000	0.000
936	A	985	ILE	0	-0.013	0.003	36.383	-0.011	-0.011	0.000	0.000	0.000	0.000
937	A	986	ARG	1	0.772	0.855	34.481	0.219	0.219	0.000	0.000	0.000	0.000
938	A	987	ASP	-1	-0.810	-0.878	37.617	-0.157	-0.157	0.000	0.000	0.000	0.000
939	A	988	ASP	-1	-0.869	-0.916	36.297	-0.180	-0.180	0.000	0.000	0.000	0.000
940	A	989	PRO	0	-0.057	-0.046	32.336	-0.010	-0.010	0.000	0.000	0.000	0.000
941	A	990	PHE	0	0.017	0.007	29.356	0.004	0.004	0.000	0.000	0.000	0.000
942	A	991	ASP	-1	-0.855	-0.913	28.052	-0.306	-0.306	0.000	0.000	0.000	0.000
943	A	992	VAL	0	0.005	-0.010	22.656	-0.001	-0.001	0.000	0.000	0.000	0.000
944	A	993	TRP	0	-0.073	-0.051	23.560	-0.019	-0.019	0.000	0.000	0.000	0.000
945	A	994	ASP	-1	-0.868	-0.951	17.721	-0.734	-0.734	0.000	0.000	0.000	0.000
946	A	995	GLY	0	-0.012	0.001	17.494	-0.045	-0.045	0.000	0.000	0.000	0.000
947	A	996	VAL	0	-0.048	-0.032	18.555	0.055	0.055	0.000	0.000	0.000	0.000
948	A	997	LYS	1	0.922	0.956	16.199	0.385	0.385	0.000	0.000	0.000	0.000
949	A	998	ALA	0	0.039	0.029	18.512	0.057	0.057	0.000	0.000	0.000	0.000
950	A	999	THR	0	-0.054	-0.038	16.068	-0.047	-0.047	0.000	0.000	0.000	0.000
951	A	1000	TYR	0	-0.047	-0.039	18.436	0.014	0.014	0.000	0.000	0.000	0.000
952	A	1001	ILE	0	-0.001	-0.003	19.496	0.026	0.026	0.000	0.000	0.000	0.000
953	A	1002	PRO	0	0.003	0.005	21.467	-0.014	-0.014	0.000	0.000	0.000	0.000
954	A	1003	ILE	0	-0.018	0.003	24.414	-0.003	-0.003	0.000	0.000	0.000	0.000
955	A	1004	GLY	0	0.035	0.013	27.546	0.016	0.016	0.000	0.000	0.000	0.000
956	A	1005	VAL	0	-0.009	0.002	29.820	0.000	0.000	0.000	0.000	0.000	0.000
957	A	1006	HIS	1	0.775	0.850	27.612	-0.086	-0.086	0.000	0.000	0.000	0.000
958	A	1007	GLY	0	0.029	0.010	32.755	0.008	0.008	0.000	0.000	0.000	0.000
959	A	1008	VAL	0	-0.022	-0.001	30.038	-0.008	-0.008	0.000	0.000	0.000	0.000
960	A	1009	ARG	1	0.880	0.945	32.844	-0.015	-0.015	0.000	0.000	0.000	0.000
961	A	1010	LEU	0	-0.026	-0.016	30.856	0.000	0.000	0.000	0.000	0.000	0.000
962	A	1011	ASP	-1	-0.830	-0.912	32.071	0.021	0.021	0.000	0.000	0.000	0.000
963	A	1012	PRO	0	0.031	0.026	33.785	0.008	0.008	0.000	0.000	0.000	0.000
964	A	1013	ASN	0	-0.023	-0.030	32.521	0.001	0.001	0.000	0.000	0.000	0.000
965	A	1014	GLY	0	-0.014	0.001	35.810	-0.002	-0.002	0.000	0.000	0.000	0.000
966	A	1015	ASP	-1	-0.918	-0.956	37.877	0.028	0.028	0.000	0.000	0.000	0.000
967	A	1016	GLN	0	-0.044	-0.018	41.353	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:GLN)