FMO DATABASE

FMODB ID: R8738

Calculation Name: 1U04-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U04

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U3D2

Base Structure: X-ray

Registration Date: 2023-09-24

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	722
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-19364334.259416
FMO2-HF: Nuclear repulsion	19069987.832401
FMO2-HF: Total energy	-294346.427016
FMO2-MP2: Total energy	-295216.044969

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-21.108	-16.412	9.23	-6.725	-7.2	-0.015

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.008

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	2	LYS	1	0.833	0.879	3.869	0.771	3.002	-0.015	-1.283	-0.932	0.005
4	A	3	ALA	0	-0.059	-0.035	6.659	0.964	0.964	0.000	0.000	0.000	0.000
5	A	4	ILE	0	0.068	0.047	9.044	-0.251	-0.251	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.053	-0.028	11.558	0.141	0.141	0.000	0.000	0.000	0.000
7	A	6	VAL	0	0.110	0.065	14.370	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.021	-0.018	16.523	0.015	0.015	0.000	0.000	0.000	0.000
9	A	8	ASN	0	-0.036	-0.033	19.017	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.004	-0.008	20.861	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.014	0.033	23.695	0.004	0.004	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.901	0.947	26.069	0.125	0.125	0.000	0.000	0.000	0.000
13	A	12	ILE	0	-0.007	-0.010	27.396	0.012	0.012	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.012	-0.007	30.903	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	14	LYS	1	1.004	0.982	32.867	0.105	0.105	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.817	0.895	34.450	0.046	0.046	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.023	-0.005	34.702	0.004	0.004	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.075	-0.033	34.081	0.000	0.000	0.000	0.000	0.000	0.000
19	A	18	PRO	0	-0.024	0.002	38.168	0.002	0.002	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.909	-0.959	41.819	-0.058	-0.058	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.820	0.903	44.296	0.047	0.047	0.000	0.000	0.000	0.000
22	A	21	ILE	0	-0.048	-0.021	40.144	0.001	0.001	0.000	0.000	0.000	0.000
23	A	22	TYR	0	0.010	-0.010	44.788	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.005	-0.009	44.691	0.000	0.000	0.000	0.000	0.000	0.000
25	A	24	TYR	0	0.032	0.009	47.216	0.002	0.002	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.822	0.903	48.219	0.047	0.047	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.017	0.017	50.289	0.002	0.002	0.000	0.000	0.000	0.000
28	A	39	TYR	0	0.009	-0.033	50.812	0.001	0.001	0.000	0.000	0.000	0.000
29	A	40	SER	0	-0.059	-0.040	46.314	0.000	0.000	0.000	0.000	0.000	0.000
30	A	41	ILE	0	0.126	0.082	45.348	0.000	0.000	0.000	0.000	0.000	0.000
31	A	42	TYR	0	0.003	-0.011	40.404	0.000	0.000	0.000	0.000	0.000	0.000
32	A	43	ARG	1	0.835	0.923	44.579	0.018	0.018	0.000	0.000	0.000	0.000
33	A	44	LEU	0	0.099	0.069	46.977	0.000	0.000	0.000	0.000	0.000	0.000
34	A	45	ALA	0	0.042	0.028	43.894	0.000	0.000	0.000	0.000	0.000	0.000
35	A	46	TYR	0	-0.018	-0.013	41.308	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	47	GLU	-1	-0.849	-0.914	44.496	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	48	ASN	0	0.023	0.019	47.994	0.001	0.001	0.000	0.000	0.000	0.000
38	A	49	VAL	0	-0.057	-0.014	43.256	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	50	GLY	0	0.076	0.042	42.751	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	51	ILE	0	-0.115	-0.051	38.045	0.001	0.001	0.000	0.000	0.000	0.000
41	A	52	VAL	0	0.025	0.005	40.702	0.001	0.001	0.000	0.000	0.000	0.000
42	A	53	ILE	0	0.007	-0.006	39.683	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	54	ASP	-1	-0.789	-0.875	39.840	-0.062	-0.062	0.000	0.000	0.000	0.000
44	A	55	PRO	0	-0.050	-0.037	40.186	0.004	0.004	0.000	0.000	0.000	0.000
45	A	56	GLU	-1	-0.823	-0.886	42.444	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	57	ASN	0	-0.059	-0.054	45.096	0.005	0.005	0.000	0.000	0.000	0.000
47	A	58	LEU	0	-0.032	-0.009	46.583	0.001	0.001	0.000	0.000	0.000	0.000
48	A	59	ILE	0	0.030	0.026	44.675	0.001	0.001	0.000	0.000	0.000	0.000
49	A	60	ILE	0	-0.033	-0.030	44.221	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	61	ALA	0	0.008	0.005	42.142	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	62	THR	0	-0.009	-0.011	43.231	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	63	THR	0	-0.018	-0.030	42.332	0.000	0.000	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.854	0.935	45.497	0.037	0.037	0.000	0.000	0.000	0.000
54	A	65	GLU	-1	-0.908	-0.952	49.195	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	66	LEU	0	-0.089	-0.037	50.208	0.001	0.001	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.884	-0.935	52.564	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	68	TYR	0	-0.126	-0.100	53.867	0.000	0.000	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.962	-0.967	55.824	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	70	GLY	0	-0.016	-0.017	57.977	0.001	0.001	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.899	-0.931	56.162	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	72	PHE	0	-0.012	-0.023	53.553	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	73	ILE	0	0.016	0.016	53.160	0.001	0.001	0.000	0.000	0.000	0.000
63	A	74	PRO	0	-0.006	-0.011	52.143	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	75	GLU	-1	-0.840	-0.911	48.752	-0.049	-0.049	0.000	0.000	0.000	0.000
65	A	76	GLY	0	0.012	0.012	50.203	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	77	GLU	-1	-0.839	-0.888	48.170	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	78	ILE	0	-0.053	-0.014	42.212	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	79	SER	0	0.014	-0.027	41.152	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	80	PHE	0	0.055	0.001	33.939	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	81	SER	0	-0.034	-0.031	36.239	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	82	GLU	-1	-0.804	-0.851	36.463	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	83	LEU	0	-0.032	0.004	36.850	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	84	ARG	1	0.885	0.917	32.117	0.100	0.100	0.000	0.000	0.000	0.000
74	A	85	ASN	0	0.104	0.040	27.631	0.012	0.012	0.000	0.000	0.000	0.000
75	A	86	ASP	-1	-0.854	-0.907	30.757	-0.116	-0.116	0.000	0.000	0.000	0.000
76	A	87	TYR	0	-0.070	-0.056	31.617	0.005	0.005	0.000	0.000	0.000	0.000
77	A	88	GLN	0	0.068	0.055	32.333	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	89	SER	0	0.015	-0.008	29.760	0.002	0.002	0.000	0.000	0.000	0.000
79	A	90	LYS	1	0.839	0.936	31.871	0.086	0.086	0.000	0.000	0.000	0.000
80	A	91	LEU	0	0.048	0.031	34.620	0.006	0.006	0.000	0.000	0.000	0.000
81	A	92	VAL	0	0.051	0.029	32.353	0.005	0.005	0.000	0.000	0.000	0.000
82	A	93	LEU	0	-0.013	-0.006	32.579	0.005	0.005	0.000	0.000	0.000	0.000
83	A	94	ARG	1	0.719	0.841	34.860	0.042	0.042	0.000	0.000	0.000	0.000
84	A	95	LEU	0	0.067	0.033	37.990	0.005	0.005	0.000	0.000	0.000	0.000
85	A	96	LEU	0	0.009	0.009	32.449	0.003	0.003	0.000	0.000	0.000	0.000
86	A	97	LYS	1	0.787	0.895	37.140	0.027	0.027	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.763	-0.867	39.601	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	99	ASN	0	-0.063	-0.033	39.050	0.003	0.003	0.000	0.000	0.000	0.000
89	A	100	GLY	0	0.020	0.017	40.408	0.002	0.002	0.000	0.000	0.000	0.000
90	A	101	ILE	0	-0.013	-0.008	34.227	0.004	0.004	0.000	0.000	0.000	0.000
91	A	102	GLY	0	0.041	0.001	36.399	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	103	GLU	-1	-0.831	-0.918	33.515	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	104	TYR	0	-0.013	0.009	36.095	0.007	0.007	0.000	0.000	0.000	0.000
94	A	105	GLU	-1	-0.806	-0.900	38.931	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	106	LEU	0	0.094	0.038	32.592	0.005	0.005	0.000	0.000	0.000	0.000
96	A	107	SER	0	-0.032	-0.028	35.274	0.007	0.007	0.000	0.000	0.000	0.000
97	A	108	LYS	1	0.827	0.906	36.481	0.004	0.004	0.000	0.000	0.000	0.000
98	A	109	LEU	0	0.032	0.028	35.991	0.004	0.004	0.000	0.000	0.000	0.000
99	A	110	LEU	0	0.037	0.027	31.322	0.005	0.005	0.000	0.000	0.000	0.000
100	A	111	ARG	1	0.819	0.906	34.709	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	112	LYS	1	0.800	0.894	37.512	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	113	PHE	0	0.007	0.007	33.627	0.004	0.004	0.000	0.000	0.000	0.000
103	A	114	ARG	1	0.802	0.892	29.249	-0.078	-0.078	0.000	0.000	0.000	0.000
104	A	115	LYS	1	0.982	0.998	34.319	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	116	PRO	0	-0.012	-0.018	36.915	0.004	0.004	0.000	0.000	0.000	0.000
106	A	117	LYS	1	0.929	0.990	36.143	-0.072	-0.072	0.000	0.000	0.000	0.000
107	A	118	THR	0	0.004	-0.001	39.468	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	119	PHE	0	-0.013	-0.024	35.732	0.004	0.004	0.000	0.000	0.000	0.000
109	A	120	GLY	0	0.048	0.032	41.277	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	121	ASP	-1	-0.798	-0.882	44.673	0.035	0.035	0.000	0.000	0.000	0.000
111	A	122	TYR	0	0.007	0.005	41.040	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	123	LYS	1	0.908	0.943	40.908	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	124	VAL	0	0.016	0.022	34.329	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	125	ILE	0	-0.017	-0.027	37.277	0.000	0.000	0.000	0.000	0.000	0.000
115	A	126	PRO	0	0.021	0.022	33.108	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	127	SER	0	-0.077	-0.057	33.352	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	128	VAL	0	0.029	0.007	30.599	0.005	0.005	0.000	0.000	0.000	0.000
118	A	129	GLU	-1	-0.863	-0.921	27.793	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	130	MET	0	-0.055	-0.020	29.386	0.001	0.001	0.000	0.000	0.000	0.000
120	A	131	SER	0	-0.046	-0.019	27.673	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	132	VAL	0	0.023	0.015	28.418	0.001	0.001	0.000	0.000	0.000	0.000
122	A	133	ILE	0	-0.062	-0.031	22.573	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	134	LYS	1	0.845	0.935	25.923	0.151	0.151	0.000	0.000	0.000	0.000
124	A	135	HIS	0	-0.017	-0.011	18.078	0.012	0.012	0.000	0.000	0.000	0.000
125	A	136	ASP	-1	-0.804	-0.915	22.436	-0.271	-0.271	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.996	-1.005	24.483	-0.153	-0.153	0.000	0.000	0.000	0.000
127	A	138	ASP	-1	-0.799	-0.856	25.273	-0.129	-0.129	0.000	0.000	0.000	0.000
128	A	139	PHE	0	-0.015	-0.028	26.465	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	140	TYR	0	-0.015	-0.019	23.712	0.005	0.005	0.000	0.000	0.000	0.000
130	A	141	LEU	0	0.026	0.021	26.671	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	142	VAL	0	-0.044	-0.025	23.787	0.001	0.001	0.000	0.000	0.000	0.000
132	A	143	ILE	0	0.055	0.019	25.827	0.007	0.007	0.000	0.000	0.000	0.000
133	A	144	HIS	0	-0.018	0.008	25.308	0.008	0.008	0.000	0.000	0.000	0.000
134	A	145	ILE	0	0.026	0.022	26.787	0.001	0.001	0.000	0.000	0.000	0.000
135	A	146	ILE	0	-0.016	0.023	27.799	0.006	0.006	0.000	0.000	0.000	0.000
136	A	147	HIS	0	-0.005	-0.039	28.503	0.006	0.006	0.000	0.000	0.000	0.000
137	A	148	GLN	0	0.014	0.032	33.067	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	149	ILE	0	0.017	0.009	34.199	0.003	0.003	0.000	0.000	0.000	0.000
139	A	150	GLN	0	0.020	0.012	38.185	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	151	SER	0	-0.004	-0.009	41.956	0.004	0.004	0.000	0.000	0.000	0.000
141	A	152	MET	0	-0.043	-0.039	44.492	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	153	LYS	1	0.896	0.958	47.701	-0.034	-0.034	0.000	0.000	0.000	0.000
143	A	154	THR	0	0.005	0.011	49.219	0.001	0.001	0.000	0.000	0.000	0.000
144	A	155	LEU	0	0.007	-0.012	48.553	0.001	0.001	0.000	0.000	0.000	0.000
145	A	156	TRP	0	-0.033	-0.024	50.951	0.001	0.001	0.000	0.000	0.000	0.000
146	A	157	GLU	-1	-0.800	-0.892	53.412	0.020	0.020	0.000	0.000	0.000	0.000
147	A	158	LEU	0	-0.107	-0.052	47.177	0.002	0.002	0.000	0.000	0.000	0.000
148	A	159	VAL	0	-0.050	-0.005	50.647	0.002	0.002	0.000	0.000	0.000	0.000
149	A	160	ASN	0	-0.032	-0.034	52.968	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	161	LYS	1	0.810	0.892	56.148	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	162	ASP	-1	-0.775	-0.879	56.906	0.020	0.020	0.000	0.000	0.000	0.000
152	A	163	PRO	0	-0.040	-0.029	56.267	0.000	0.000	0.000	0.000	0.000	0.000
153	A	164	LYS	1	0.796	0.883	54.515	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	165	GLU	-1	-0.832	-0.894	52.171	0.030	0.030	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.030	-0.024	51.763	0.001	0.001	0.000	0.000	0.000	0.000
156	A	167	GLU	-1	-0.879	-0.957	51.111	0.015	0.015	0.000	0.000	0.000	0.000
157	A	168	GLU	-1	-0.796	-0.883	49.974	0.026	0.026	0.000	0.000	0.000	0.000
158	A	169	PHE	0	0.002	0.019	45.290	0.002	0.002	0.000	0.000	0.000	0.000
159	A	170	LEU	0	-0.032	-0.034	46.236	0.000	0.000	0.000	0.000	0.000	0.000
160	A	171	MET	0	-0.033	-0.016	45.769	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	172	THR	0	-0.047	-0.036	43.984	0.001	0.001	0.000	0.000	0.000	0.000
162	A	173	HIS	1	0.874	0.939	40.955	-0.032	-0.032	0.000	0.000	0.000	0.000
163	A	174	LYS	1	0.903	0.980	41.176	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.844	-0.906	37.710	0.014	0.014	0.000	0.000	0.000	0.000
165	A	176	ASN	0	0.005	0.002	33.830	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	177	LEU	0	-0.074	-0.011	38.032	0.000	0.000	0.000	0.000	0.000	0.000
167	A	178	MET	0	-0.037	-0.011	38.170	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	179	LEU	0	0.021	0.008	42.562	0.003	0.003	0.000	0.000	0.000	0.000
169	A	180	LYS	1	0.836	0.907	42.093	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	181	ASP	-1	-0.750	-0.863	46.780	0.006	0.006	0.000	0.000	0.000	0.000
171	A	182	ILE	0	-0.020	-0.014	48.622	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	183	ALA	0	0.075	0.049	50.931	0.000	0.000	0.000	0.000	0.000	0.000
173	A	184	SER	0	0.008	0.024	51.595	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	185	PRO	0	0.013	0.015	52.096	0.001	0.001	0.000	0.000	0.000	0.000
175	A	186	LEU	0	0.008	0.000	49.377	0.000	0.000	0.000	0.000	0.000	0.000
176	A	187	LYS	1	0.788	0.898	47.037	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	188	THR	0	0.021	0.014	46.502	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	VAL	0	0.025	0.010	41.890	0.002	0.002	0.000	0.000	0.000	0.000
179	A	190	TYR	0	-0.010	-0.016	45.110	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	191	LYS	1	0.911	0.946	38.627	0.004	0.004	0.000	0.000	0.000	0.000
181	A	192	PRO	0	0.040	0.024	44.507	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	193	CYS	0	-0.058	-0.016	46.358	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	194	PHE	0	0.055	0.015	45.058	0.002	0.002	0.000	0.000	0.000	0.000
184	A	195	GLU	-1	-0.803	-0.871	49.076	0.003	0.003	0.000	0.000	0.000	0.000
185	A	196	GLU	-1	-0.846	-0.903	48.063	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	197	TYR	0	-0.043	-0.037	45.210	0.001	0.001	0.000	0.000	0.000	0.000
187	A	198	THR	0	-0.023	0.012	46.550	0.002	0.002	0.000	0.000	0.000	0.000
188	A	199	LYS	1	0.845	0.886	41.264	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	200	LYS	1	0.962	0.983	47.049	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	201	PRO	0	-0.024	-0.009	49.793	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	202	LYS	1	0.823	0.887	50.901	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.025	-0.012	53.128	0.000	0.000	0.000	0.000	0.000	0.000
193	A	204	ASP	-1	-0.812	-0.890	55.981	0.004	0.004	0.000	0.000	0.000	0.000
194	A	205	HIS	0	0.014	-0.001	59.509	0.000	0.000	0.000	0.000	0.000	0.000
195	A	206	ASN	0	0.026	0.018	62.280	0.000	0.000	0.000	0.000	0.000	0.000
196	A	207	GLN	0	0.041	0.002	63.763	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	208	GLU	-1	-0.849	-0.918	65.594	0.004	0.004	0.000	0.000	0.000	0.000
198	A	209	ILE	0	-0.050	-0.011	59.986	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	210	VAL	0	-0.012	-0.007	60.613	0.000	0.000	0.000	0.000	0.000	0.000
200	A	211	LYS	1	0.993	0.990	62.082	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	212	TYR	0	0.026	0.013	61.565	0.000	0.000	0.000	0.000	0.000	0.000
202	A	213	TRP	0	0.009	-0.001	58.170	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	214	TYR	0	-0.010	-0.009	59.634	0.000	0.000	0.000	0.000	0.000	0.000
204	A	215	ASN	0	-0.020	-0.011	61.325	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	216	TYR	0	0.042	0.024	57.337	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	217	HIS	1	0.769	0.837	54.388	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	218	ILE	0	0.005	0.013	59.558	0.000	0.000	0.000	0.000	0.000	0.000
208	A	219	GLU	-1	-0.774	-0.881	62.534	0.002	0.002	0.000	0.000	0.000	0.000
209	A	220	ARG	1	0.906	0.961	57.891	0.004	0.004	0.000	0.000	0.000	0.000
210	A	221	TYR	0	-0.062	-0.041	54.497	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	222	TRP	0	-0.036	-0.023	55.270	0.000	0.000	0.000	0.000	0.000	0.000
212	A	223	ASN	0	-0.009	-0.009	61.804	0.001	0.001	0.000	0.000	0.000	0.000
213	A	224	THR	0	0.075	0.037	64.707	0.000	0.000	0.000	0.000	0.000	0.000
214	A	225	PRO	0	0.042	0.012	66.528	0.001	0.001	0.000	0.000	0.000	0.000
215	A	226	GLU	-1	-0.908	-0.946	65.131	0.006	0.006	0.000	0.000	0.000	0.000
216	A	227	ALA	0	-0.005	0.002	61.943	0.001	0.001	0.000	0.000	0.000	0.000
217	A	228	LYS	1	0.819	0.899	62.540	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	229	LEU	0	0.005	0.008	64.547	0.001	0.001	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.847	-0.899	57.723	0.012	0.012	0.000	0.000	0.000	0.000
220	A	231	PHE	0	0.052	0.015	58.136	0.001	0.001	0.000	0.000	0.000	0.000
221	A	232	TYR	0	-0.017	-0.022	60.649	0.001	0.001	0.000	0.000	0.000	0.000
222	A	233	ARG	1	0.915	0.958	61.251	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	234	LYS	1	0.760	0.876	54.551	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	235	PHE	0	-0.010	-0.009	54.242	0.001	0.001	0.000	0.000	0.000	0.000
225	A	236	GLY	0	0.063	0.059	58.992	0.000	0.000	0.000	0.000	0.000	0.000
226	A	237	GLN	0	-0.015	-0.011	62.600	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	238	VAL	0	-0.013	0.001	63.103	0.001	0.001	0.000	0.000	0.000	0.000
228	A	239	ASP	-1	-0.773	-0.874	61.340	0.015	0.015	0.000	0.000	0.000	0.000
229	A	240	LEU	0	-0.017	-0.016	62.472	0.000	0.000	0.000	0.000	0.000	0.000
230	A	241	LYS	1	0.977	0.997	62.925	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	242	GLN	0	-0.030	-0.030	58.159	0.001	0.001	0.000	0.000	0.000	0.000
232	A	243	PRO	0	-0.004	0.010	56.445	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	244	ALA	0	0.001	-0.009	57.186	0.000	0.000	0.000	0.000	0.000	0.000
234	A	245	ILE	0	0.002	-0.009	50.689	0.000	0.000	0.000	0.000	0.000	0.000
235	A	246	LEU	0	0.021	0.020	52.730	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	247	ALA	0	0.005	-0.005	48.782	0.001	0.001	0.000	0.000	0.000	0.000
237	A	248	LYN	0	0.028	-0.003	45.082	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	249	PHE	0	-0.003	0.001	45.876	0.001	0.001	0.000	0.000	0.000	0.000
239	A	250	ALA	0	-0.028	-0.008	41.223	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	251	SER	0	0.024	0.017	40.221	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	252	LYS	1	0.815	0.894	40.414	0.018	0.018	0.000	0.000	0.000	0.000
242	A	253	ILE	0	0.025	0.019	37.143	0.000	0.000	0.000	0.000	0.000	0.000
243	A	254	LYS	1	0.852	0.903	39.982	0.041	0.041	0.000	0.000	0.000	0.000
244	A	255	LYS	1	1.019	1.008	43.508	0.024	0.024	0.000	0.000	0.000	0.000
245	A	256	ASN	0	-0.014	0.005	46.532	0.000	0.000	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.912	0.958	41.844	0.014	0.014	0.000	0.000	0.000	0.000
247	A	258	ASN	0	0.088	0.040	47.693	0.001	0.001	0.000	0.000	0.000	0.000
248	A	259	TYR	0	0.026	0.003	49.983	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	260	LYS	1	0.941	0.975	51.081	0.007	0.007	0.000	0.000	0.000	0.000
250	A	261	ILE	0	-0.028	-0.006	50.288	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	262	TYR	0	-0.007	-0.022	53.370	0.000	0.000	0.000	0.000	0.000	0.000
252	A	263	LEU	0	-0.050	-0.023	49.795	0.000	0.000	0.000	0.000	0.000	0.000
253	A	264	LEU	0	0.038	0.024	54.291	0.000	0.000	0.000	0.000	0.000	0.000
254	A	265	PRO	0	0.035	0.020	53.071	0.000	0.000	0.000	0.000	0.000	0.000
255	A	266	GLN	0	0.003	-0.011	53.695	0.001	0.001	0.000	0.000	0.000	0.000
256	A	267	LEU	0	-0.030	-0.012	54.854	0.000	0.000	0.000	0.000	0.000	0.000
257	A	268	VAL	0	-0.041	-0.016	49.588	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	269	VAL	0	0.016	0.015	45.913	0.002	0.002	0.000	0.000	0.000	0.000
259	A	270	PRO	0	0.026	0.017	43.956	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	271	THR	0	-0.068	-0.051	39.939	0.001	0.001	0.000	0.000	0.000	0.000
261	A	272	TYR	0	0.054	0.034	36.970	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	273	ASN	0	0.004	-0.009	33.375	0.001	0.001	0.000	0.000	0.000	0.000
263	A	274	ALA	0	0.048	0.012	31.522	0.002	0.002	0.000	0.000	0.000	0.000
264	A	275	GLU	-1	-0.822	-0.912	27.117	0.046	0.046	0.000	0.000	0.000	0.000
265	A	276	GLN	0	-0.109	-0.056	28.318	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	277	LEU	0	-0.036	-0.005	30.993	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	278	GLU	-1	-0.839	-0.902	30.186	0.048	0.048	0.000	0.000	0.000	0.000
268	A	279	SER	0	-0.033	-0.036	28.014	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	280	ASP	-1	-0.848	-0.901	30.158	0.073	0.073	0.000	0.000	0.000	0.000
270	A	281	VAL	0	-0.033	-0.004	33.430	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	282	ALA	0	-0.005	-0.026	34.286	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	283	LYS	1	0.825	0.912	32.809	-0.081	-0.081	0.000	0.000	0.000	0.000
273	A	284	GLU	-1	-0.740	-0.863	32.648	0.083	0.083	0.000	0.000	0.000	0.000
274	A	285	ILE	0	-0.013	-0.008	33.875	0.000	0.000	0.000	0.000	0.000	0.000
275	A	286	LEU	0	0.016	0.021	28.003	0.000	0.000	0.000	0.000	0.000	0.000
276	A	287	GLU	-1	-0.922	-0.975	29.017	0.113	0.113	0.000	0.000	0.000	0.000
277	A	288	TYR	0	-0.081	-0.059	29.109	0.006	0.006	0.000	0.000	0.000	0.000
278	A	289	THR	0	-0.001	0.007	29.864	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	290	LYS	1	0.922	0.973	23.055	-0.136	-0.136	0.000	0.000	0.000	0.000
280	A	291	LEU	0	-0.046	-0.013	25.350	0.014	0.014	0.000	0.000	0.000	0.000
281	A	292	MET	0	-0.010	0.013	20.185	0.003	0.003	0.000	0.000	0.000	0.000
282	A	293	PRO	0	-0.008	-0.010	17.378	-0.017	-0.017	0.000	0.000	0.000	0.000
283	A	294	GLU	-1	-0.776	-0.889	19.838	0.142	0.142	0.000	0.000	0.000	0.000
284	A	295	GLU	-1	-0.732	-0.841	22.195	0.110	0.110	0.000	0.000	0.000	0.000
285	A	296	ARG	1	0.790	0.885	22.332	-0.074	-0.074	0.000	0.000	0.000	0.000
286	A	297	LYS	1	0.803	0.897	20.410	-0.117	-0.117	0.000	0.000	0.000	0.000
287	A	298	GLU	-1	-0.872	-0.928	23.571	0.078	0.078	0.000	0.000	0.000	0.000
288	A	299	LEU	0	-0.040	-0.025	26.700	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	300	LEU	0	-0.040	-0.025	24.567	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	301	GLU	-1	-0.792	-0.897	24.463	0.052	0.052	0.000	0.000	0.000	0.000
291	A	302	ASN	0	-0.050	-0.032	28.560	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	303	ILE	0	-0.035	-0.020	30.862	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	304	LEU	0	-0.018	-0.014	27.740	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	305	ALA	0	-0.017	0.002	32.042	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	306	GLU	-1	-0.848	-0.904	34.193	0.016	0.016	0.000	0.000	0.000	0.000
296	A	307	VAL	0	-0.060	-0.041	34.551	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	308	ASP	-1	-0.912	-0.938	36.908	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	309	SER	0	-0.003	-0.017	37.727	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	310	ASP	-1	-0.800	-0.865	36.135	-0.042	-0.042	0.000	0.000	0.000	0.000
300	A	311	ILE	0	-0.009	-0.008	35.805	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	312	ILE	0	-0.037	-0.026	31.133	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	313	ASP	-1	-0.877	-0.941	28.457	-0.065	-0.065	0.000	0.000	0.000	0.000
303	A	314	LYS	1	0.964	0.977	30.420	0.025	0.025	0.000	0.000	0.000	0.000
304	A	315	SER	0	-0.009	-0.009	26.096	0.011	0.011	0.000	0.000	0.000	0.000
305	A	316	LEU	0	-0.039	-0.017	22.736	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	317	SER	0	-0.005	-0.016	21.372	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	318	GLU	-1	-0.935	-0.971	17.402	0.006	0.006	0.000	0.000	0.000	0.000
308	A	319	ILE	0	-0.036	-0.018	13.969	-0.031	-0.031	0.000	0.000	0.000	0.000
309	A	320	GLU	-1	-0.780	-0.883	10.643	-0.900	-0.900	0.000	0.000	0.000	0.000
310	A	321	VAL	0	-0.047	-0.026	8.461	-0.045	-0.045	0.000	0.000	0.000	0.000
311	A	322	GLU	-1	-0.725	-0.823	4.827	-3.344	-3.344	0.000	0.000	0.000	0.000
312	A	323	LYS	1	0.909	0.957	2.964	-5.234	-3.522	0.134	-0.766	-1.079	0.004
313	A	324	ILE	0	-0.010	-0.002	1.940	-9.070	-10.504	7.507	-3.468	-2.605	-0.038
314	A	325	ALA	0	0.040	0.009	2.708	-2.062	-0.084	1.494	-1.251	-2.222	0.010
315	A	326	GLN	0	0.021	-0.001	3.597	-1.940	-1.731	0.110	0.043	-0.362	0.004
316	A	327	GLU	-1	-0.826	-0.901	5.685	0.341	0.341	0.000	0.000	0.000	0.000
317	A	328	LEU	0	0.065	0.018	5.908	-0.288	-0.288	0.000	0.000	0.000	0.000
318	A	329	GLU	-1	-0.828	-0.890	8.443	0.797	0.797	0.000	0.000	0.000	0.000
319	A	330	ASN	0	-0.061	-0.036	10.104	-0.226	-0.226	0.000	0.000	0.000	0.000
320	A	331	LYS	1	0.866	0.936	10.897	-0.445	-0.445	0.000	0.000	0.000	0.000
321	A	332	ILE	0	0.002	0.024	14.535	-0.071	-0.071	0.000	0.000	0.000	0.000
322	A	333	ARG	1	0.876	0.924	17.043	-0.191	-0.191	0.000	0.000	0.000	0.000
323	A	334	VAL	0	0.030	0.007	19.835	-0.032	-0.032	0.000	0.000	0.000	0.000
324	A	335	ARG	1	0.864	0.913	23.160	-0.092	-0.092	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.716	-0.844	25.947	0.136	0.136	0.000	0.000	0.000	0.000
326	A	337	ASP	-1	-0.809	-0.904	29.128	0.104	0.104	0.000	0.000	0.000	0.000
327	A	338	LYS	1	0.739	0.864	30.929	-0.119	-0.119	0.000	0.000	0.000	0.000
328	A	339	GLY	0	0.027	0.005	28.936	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	340	ASN	0	-0.108	-0.042	25.564	0.011	0.011	0.000	0.000	0.000	0.000
330	A	341	SER	0	-0.001	-0.017	22.154	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	342	VAL	0	-0.027	-0.011	19.683	0.017	0.017	0.000	0.000	0.000	0.000
332	A	343	PRO	0	0.022	0.020	15.313	-0.027	-0.027	0.000	0.000	0.000	0.000
333	A	344	ILE	0	-0.005	0.005	17.661	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	345	SER	0	-0.079	-0.052	15.010	0.084	0.084	0.000	0.000	0.000	0.000
335	A	346	GLN	0	0.002	0.022	17.289	0.036	0.036	0.000	0.000	0.000	0.000
336	A	355	LEU	0	0.056	0.022	28.491	0.003	0.003	0.000	0.000	0.000	0.000
337	A	356	LEU	0	-0.043	-0.017	31.186	-0.010	-0.010	0.000	0.000	0.000	0.000
338	A	357	TRP	0	0.095	0.034	33.141	0.000	0.000	0.000	0.000	0.000	0.000
339	A	358	THR	0	0.037	0.016	34.301	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	359	ASN	0	-0.009	-0.004	30.599	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	360	TYR	0	0.046	0.023	34.731	0.003	0.003	0.000	0.000	0.000	0.000
342	A	361	SER	0	-0.065	-0.014	37.614	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	362	ARG	1	0.869	0.891	36.560	-0.098	-0.098	0.000	0.000	0.000	0.000
344	A	363	LYS	1	1.000	1.001	36.064	-0.100	-0.100	0.000	0.000	0.000	0.000
345	A	364	TYR	0	-0.013	-0.022	32.429	0.009	0.009	0.000	0.000	0.000	0.000
346	A	365	PRO	0	-0.047	-0.010	28.710	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	366	VAL	0	0.035	0.012	30.887	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	367	ILE	0	-0.024	-0.015	26.587	0.011	0.011	0.000	0.000	0.000	0.000
349	A	368	LEU	0	0.016	0.013	29.396	-0.011	-0.011	0.000	0.000	0.000	0.000
350	A	369	PRO	0	-0.011	-0.004	29.302	0.006	0.006	0.000	0.000	0.000	0.000
351	A	370	TYR	0	-0.009	0.010	24.356	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	371	GLU	-1	-0.770	-0.867	29.472	0.036	0.036	0.000	0.000	0.000	0.000
353	A	372	VAL	0	-0.010	-0.009	32.013	0.007	0.007	0.000	0.000	0.000	0.000
354	A	373	PRO	0	0.013	0.020	34.256	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	374	GLU	-1	-0.809	-0.890	36.953	0.027	0.027	0.000	0.000	0.000	0.000
356	A	375	LYS	1	0.831	0.903	40.099	-0.033	-0.033	0.000	0.000	0.000	0.000
357	A	376	PHE	0	-0.012	-0.023	37.386	0.000	0.000	0.000	0.000	0.000	0.000
358	A	377	ARG	1	0.827	0.907	38.565	-0.032	-0.032	0.000	0.000	0.000	0.000
359	A	378	LYS	1	0.923	0.968	43.862	-0.026	-0.026	0.000	0.000	0.000	0.000
360	A	379	ILE	0	-0.002	0.007	43.228	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	380	ARG	1	0.955	0.977	47.070	-0.027	-0.027	0.000	0.000	0.000	0.000
362	A	381	GLU	-1	-0.821	-0.901	47.831	0.040	0.040	0.000	0.000	0.000	0.000
363	A	382	ILE	0	0.014	0.011	42.277	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	383	PRO	0	-0.007	0.003	45.943	0.003	0.003	0.000	0.000	0.000	0.000
365	A	384	MET	0	0.012	0.027	41.218	0.001	0.001	0.000	0.000	0.000	0.000
366	A	385	PHE	0	0.009	-0.005	44.712	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	386	ILE	0	-0.010	-0.009	43.014	0.004	0.004	0.000	0.000	0.000	0.000
368	A	387	ILE	0	0.010	0.004	43.814	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	388	LEU	0	-0.030	-0.018	43.601	0.005	0.005	0.000	0.000	0.000	0.000
370	A	389	ASP	-1	-0.744	-0.872	44.082	0.058	0.058	0.000	0.000	0.000	0.000
371	A	390	SER	0	0.008	-0.007	45.890	0.002	0.002	0.000	0.000	0.000	0.000
372	A	391	GLY	0	0.008	0.011	47.908	0.000	0.000	0.000	0.000	0.000	0.000
373	A	392	LEU	0	-0.082	-0.042	41.623	0.003	0.003	0.000	0.000	0.000	0.000
374	A	393	LEU	0	0.032	0.025	44.706	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	394	ALA	0	0.087	0.032	45.795	0.002	0.002	0.000	0.000	0.000	0.000
376	A	395	ASP	-1	-0.845	-0.926	43.333	0.085	0.085	0.000	0.000	0.000	0.000
377	A	396	ILE	0	-0.039	-0.019	40.236	0.004	0.004	0.000	0.000	0.000	0.000
378	A	397	GLN	0	0.002	-0.006	42.060	0.002	0.002	0.000	0.000	0.000	0.000
379	A	398	ASN	0	-0.013	-0.014	44.076	0.000	0.000	0.000	0.000	0.000	0.000
380	A	399	PHE	0	-0.014	-0.002	35.597	0.001	0.001	0.000	0.000	0.000	0.000
381	A	400	ALA	0	0.025	0.010	39.482	0.003	0.003	0.000	0.000	0.000	0.000
382	A	401	THR	0	-0.043	-0.023	40.555	0.000	0.000	0.000	0.000	0.000	0.000
383	A	402	ASN	0	0.015	0.003	42.036	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	403	GLU	-1	-0.721	-0.828	35.021	0.128	0.128	0.000	0.000	0.000	0.000
385	A	404	PHE	0	0.007	-0.008	36.982	0.003	0.003	0.000	0.000	0.000	0.000
386	A	405	ARG	1	0.822	0.871	39.421	-0.069	-0.069	0.000	0.000	0.000	0.000
387	A	406	GLU	-1	-0.887	-0.926	37.733	0.088	0.088	0.000	0.000	0.000	0.000
388	A	407	LEU	0	-0.005	0.009	34.131	0.002	0.002	0.000	0.000	0.000	0.000
389	A	408	VAL	0	0.000	-0.007	36.613	0.000	0.000	0.000	0.000	0.000	0.000
390	A	409	LYS	1	0.824	0.896	39.120	-0.084	-0.084	0.000	0.000	0.000	0.000
391	A	410	SER	0	-0.060	-0.030	33.690	0.002	0.002	0.000	0.000	0.000	0.000
392	A	411	MET	0	-0.039	-0.019	35.042	0.001	0.001	0.000	0.000	0.000	0.000
393	A	412	TYR	0	-0.037	-0.018	36.364	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	413	TYR	0	0.014	0.015	34.277	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	443	GLU	-1	-0.838	-0.891	46.565	0.063	0.063	0.000	0.000	0.000	0.000
396	A	444	LYS	1	0.827	0.915	48.476	-0.046	-0.046	0.000	0.000	0.000	0.000
397	A	445	VAL	0	0.028	0.013	48.143	0.001	0.001	0.000	0.000	0.000	0.000
398	A	446	ILE	0	-0.029	0.001	48.435	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	447	THR	0	-0.025	-0.016	48.444	0.003	0.003	0.000	0.000	0.000	0.000
400	A	448	GLU	-1	-0.728	-0.845	49.497	0.042	0.042	0.000	0.000	0.000	0.000
401	A	449	ASP	-1	-0.805	-0.891	48.842	0.054	0.054	0.000	0.000	0.000	0.000
402	A	450	LEU	0	0.031	0.017	43.739	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	451	ASN	0	-0.032	-0.010	45.541	0.002	0.002	0.000	0.000	0.000	0.000
404	A	452	SER	0	-0.038	-0.018	46.906	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	453	ASP	-1	-0.765	-0.886	50.083	0.036	0.036	0.000	0.000	0.000	0.000
406	A	454	LYS	1	0.905	0.940	50.961	-0.033	-0.033	0.000	0.000	0.000	0.000
407	A	455	GLY	0	0.048	0.032	51.211	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	456	ILE	0	-0.053	-0.034	46.378	0.001	0.001	0.000	0.000	0.000	0.000
409	A	457	ILE	0	-0.015	-0.002	49.426	0.000	0.000	0.000	0.000	0.000	0.000
410	A	458	GLU	-1	-0.792	-0.887	52.609	0.036	0.036	0.000	0.000	0.000	0.000
411	A	459	VAL	0	-0.022	-0.013	46.939	0.000	0.000	0.000	0.000	0.000	0.000
412	A	460	VAL	0	-0.017	-0.013	48.103	0.000	0.000	0.000	0.000	0.000	0.000
413	A	461	GLU	-1	-0.884	-0.936	50.521	0.028	0.028	0.000	0.000	0.000	0.000
414	A	462	GLN	0	-0.025	-0.023	52.485	0.001	0.001	0.000	0.000	0.000	0.000
415	A	463	VAL	0	-0.041	-0.023	47.693	0.000	0.000	0.000	0.000	0.000	0.000
416	A	464	SER	0	-0.037	-0.029	50.858	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	465	SER	0	0.013	0.005	52.938	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	466	PHE	0	-0.001	-0.008	52.073	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	467	MET	0	-0.016	0.011	47.471	0.001	0.001	0.000	0.000	0.000	0.000
420	A	468	LYS	1	0.857	0.929	51.720	-0.030	-0.030	0.000	0.000	0.000	0.000
421	A	469	GLY	0	0.015	0.010	54.322	0.000	0.000	0.000	0.000	0.000	0.000
422	A	470	LYS	1	0.784	0.887	49.530	-0.036	-0.036	0.000	0.000	0.000	0.000
423	A	471	GLU	-1	-0.866	-0.922	46.246	0.031	0.031	0.000	0.000	0.000	0.000
424	A	472	LEU	0	-0.035	-0.027	41.068	0.000	0.000	0.000	0.000	0.000	0.000
425	A	473	GLY	0	0.053	0.024	44.404	0.000	0.000	0.000	0.000	0.000	0.000
426	A	474	LEU	0	-0.025	-0.017	38.453	0.002	0.002	0.000	0.000	0.000	0.000
427	A	475	ALA	0	0.004	0.009	41.145	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	476	PHE	0	-0.008	-0.006	36.792	0.004	0.004	0.000	0.000	0.000	0.000
429	A	477	ILE	0	0.007	0.006	39.170	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	478	ALA	0	0.006	0.015	38.954	0.006	0.006	0.000	0.000	0.000	0.000
431	A	479	ALA	0	0.031	-0.006	39.606	-0.005	-0.005	0.000	0.000	0.000	0.000
432	A	480	ARG	1	0.806	0.878	39.642	-0.053	-0.053	0.000	0.000	0.000	0.000
433	A	481	ASN	0	-0.025	-0.033	36.384	0.002	0.002	0.000	0.000	0.000	0.000
434	A	482	LYS	1	0.917	0.945	38.753	-0.066	-0.066	0.000	0.000	0.000	0.000
435	A	483	LEU	0	0.032	0.045	40.990	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	484	SER	0	0.000	-0.010	40.263	0.003	0.003	0.000	0.000	0.000	0.000
437	A	485	SER	0	0.011	-0.028	36.553	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	486	GLU	-1	-0.868	-0.918	38.605	0.037	0.037	0.000	0.000	0.000	0.000
439	A	487	LYS	1	0.879	0.920	41.695	-0.042	-0.042	0.000	0.000	0.000	0.000
440	A	488	PHE	0	0.029	0.005	38.299	0.001	0.001	0.000	0.000	0.000	0.000
441	A	489	GLU	-1	-0.816	-0.882	38.493	0.044	0.044	0.000	0.000	0.000	0.000
442	A	490	GLU	-1	-0.798	-0.869	40.502	0.031	0.031	0.000	0.000	0.000	0.000
443	A	491	ILE	0	0.015	0.016	42.591	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	492	LYS	1	0.847	0.924	36.467	-0.058	-0.058	0.000	0.000	0.000	0.000
445	A	493	ARG	1	0.875	0.951	41.301	-0.033	-0.033	0.000	0.000	0.000	0.000
446	A	494	ARG	1	0.821	0.886	43.031	-0.036	-0.036	0.000	0.000	0.000	0.000
447	A	495	LEU	0	0.017	0.008	42.790	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	496	PHE	0	0.043	0.029	40.747	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	497	ASN	0	0.021	-0.016	43.642	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	498	LEU	0	-0.005	0.015	46.881	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	499	ASN	0	-0.058	-0.030	45.254	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	500	VAL	0	-0.024	-0.011	43.121	0.002	0.002	0.000	0.000	0.000	0.000
453	A	501	ILE	0	0.013	0.015	37.399	0.000	0.000	0.000	0.000	0.000	0.000
454	A	502	SER	0	0.028	0.007	38.735	0.002	0.002	0.000	0.000	0.000	0.000
455	A	503	GLN	0	0.002	0.006	32.116	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	504	VAL	0	-0.002	0.001	35.210	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	505	VAL	0	-0.001	-0.002	33.590	0.008	0.008	0.000	0.000	0.000	0.000
458	A	506	ASN	0	0.017	0.017	32.944	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	507	GLU	-1	-0.757	-0.891	35.719	0.091	0.091	0.000	0.000	0.000	0.000
460	A	508	ASP	-1	-0.841	-0.894	31.897	0.141	0.141	0.000	0.000	0.000	0.000
461	A	509	THR	0	-0.025	-0.014	31.184	0.011	0.011	0.000	0.000	0.000	0.000
462	A	510	LEU	0	-0.004	0.002	32.978	0.005	0.005	0.000	0.000	0.000	0.000
463	A	511	LYS	1	0.823	0.915	35.359	-0.100	-0.100	0.000	0.000	0.000	0.000
464	A	512	ASN	0	-0.045	-0.042	31.751	0.000	0.000	0.000	0.000	0.000	0.000
465	A	513	LYS	1	0.858	0.933	28.097	-0.146	-0.146	0.000	0.000	0.000	0.000
466	A	514	ARG	1	0.841	0.926	30.860	-0.111	-0.111	0.000	0.000	0.000	0.000
467	A	515	ASP	-1	-0.827	-0.901	31.318	0.178	0.178	0.000	0.000	0.000	0.000
468	A	516	LYS	1	0.959	0.967	26.239	-0.249	-0.249	0.000	0.000	0.000	0.000
469	A	517	TYR	0	-0.013	0.000	29.585	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	518	ASP	-1	-0.736	-0.831	34.711	0.105	0.105	0.000	0.000	0.000	0.000
471	A	519	ARG	1	1.007	1.005	36.439	-0.112	-0.112	0.000	0.000	0.000	0.000
472	A	520	ASN	0	-0.089	-0.053	37.720	-0.008	-0.008	0.000	0.000	0.000	0.000
473	A	521	ARG	1	0.806	0.912	33.269	-0.143	-0.143	0.000	0.000	0.000	0.000
474	A	522	LEU	0	-0.034	-0.011	31.382	0.004	0.004	0.000	0.000	0.000	0.000
475	A	523	ASP	-1	-0.831	-0.929	26.530	0.230	0.230	0.000	0.000	0.000	0.000
476	A	524	LEU	0	0.052	0.019	26.269	-0.004	-0.004	0.000	0.000	0.000	0.000
477	A	525	PHE	0	0.022	0.017	20.158	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	526	VAL	0	-0.005	-0.002	24.938	-0.005	-0.005	0.000	0.000	0.000	0.000
479	A	527	ARG	1	0.769	0.856	27.472	-0.142	-0.142	0.000	0.000	0.000	0.000
480	A	528	HIS	0	-0.019	-0.014	25.269	-0.010	-0.010	0.000	0.000	0.000	0.000
481	A	529	ASN	0	-0.042	-0.028	22.644	-0.012	-0.012	0.000	0.000	0.000	0.000
482	A	530	LEU	0	0.002	0.002	26.369	-0.012	-0.012	0.000	0.000	0.000	0.000
483	A	531	LEU	0	0.023	0.021	29.782	-0.010	-0.010	0.000	0.000	0.000	0.000
484	A	532	PHE	0	0.005	-0.011	22.981	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	533	GLN	0	0.008	0.015	27.534	-0.020	-0.020	0.000	0.000	0.000	0.000
486	A	534	VAL	0	0.005	0.012	29.722	-0.011	-0.011	0.000	0.000	0.000	0.000
487	A	535	LEU	0	0.029	-0.001	30.686	-0.008	-0.008	0.000	0.000	0.000	0.000
488	A	536	SER	0	-0.046	-0.025	28.655	-0.008	-0.008	0.000	0.000	0.000	0.000
489	A	537	LYS	1	0.807	0.901	30.598	-0.092	-0.092	0.000	0.000	0.000	0.000
490	A	538	LEU	0	-0.003	-0.001	33.924	-0.007	-0.007	0.000	0.000	0.000	0.000
491	A	539	GLY	0	0.054	0.029	32.459	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	540	VAL	0	-0.020	-0.009	31.172	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	541	LYS	1	0.834	0.946	27.738	-0.042	-0.042	0.000	0.000	0.000	0.000
494	A	542	TYR	0	0.010	-0.020	24.263	0.007	0.007	0.000	0.000	0.000	0.000
495	A	543	TYR	0	-0.033	-0.008	21.960	0.010	0.010	0.000	0.000	0.000	0.000
496	A	544	VAL	0	0.012	0.026	21.339	-0.021	-0.021	0.000	0.000	0.000	0.000
497	A	545	LEU	0	-0.018	-0.001	16.383	0.034	0.034	0.000	0.000	0.000	0.000
498	A	546	ASP	-1	-0.868	-0.922	15.183	0.226	0.226	0.000	0.000	0.000	0.000
499	A	547	TYR	0	-0.038	-0.065	12.950	0.010	0.010	0.000	0.000	0.000	0.000
500	A	548	ARG	1	0.905	0.944	16.553	-0.004	-0.004	0.000	0.000	0.000	0.000
501	A	549	PHE	0	-0.015	0.012	16.817	-0.020	-0.020	0.000	0.000	0.000	0.000
502	A	550	ASN	0	-0.025	-0.014	18.603	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	551	TYR	0	0.004	-0.010	19.285	-0.016	-0.016	0.000	0.000	0.000	0.000
504	A	552	ASP	-1	-0.802	-0.891	23.723	-0.050	-0.050	0.000	0.000	0.000	0.000
505	A	553	TYR	0	-0.004	-0.030	26.194	0.012	0.012	0.000	0.000	0.000	0.000
506	A	554	ILE	0	-0.044	-0.019	21.338	-0.014	-0.014	0.000	0.000	0.000	0.000
507	A	555	ILE	0	0.003	0.000	24.741	0.014	0.014	0.000	0.000	0.000	0.000
508	A	556	GLY	0	-0.026	-0.010	26.315	-0.010	-0.010	0.000	0.000	0.000	0.000
509	A	557	ILE	0	-0.006	-0.011	27.449	0.006	0.006	0.000	0.000	0.000	0.000
510	A	558	ASP	-1	-0.893	-0.944	29.920	-0.006	-0.006	0.000	0.000	0.000	0.000
511	A	559	VAL	0	-0.016	-0.007	32.544	0.000	0.000	0.000	0.000	0.000	0.000
512	A	560	ALA	0	-0.001	-0.010	35.654	0.000	0.000	0.000	0.000	0.000	0.000
513	A	561	PRO	0	0.017	0.012	38.363	0.002	0.002	0.000	0.000	0.000	0.000
514	A	562	MET	0	-0.080	-0.026	37.906	0.004	0.004	0.000	0.000	0.000	0.000
515	A	563	LYS	1	0.842	0.941	43.633	0.005	0.005	0.000	0.000	0.000	0.000
516	A	564	ARG	1	0.785	0.862	43.282	-0.013	-0.013	0.000	0.000	0.000	0.000
517	A	565	SER	0	0.011	-0.018	48.302	-0.002	-0.002	0.000	0.000	0.000	0.000
518	A	566	GLU	-1	-0.861	-0.904	49.882	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	567	GLY	0	0.044	0.031	47.114	0.000	0.000	0.000	0.000	0.000	0.000
520	A	568	TYR	0	-0.031	-0.050	46.184	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	569	ILE	0	0.020	0.035	40.668	-0.002	-0.002	0.000	0.000	0.000	0.000
522	A	570	GLY	0	0.062	0.022	41.229	0.001	0.001	0.000	0.000	0.000	0.000
523	A	571	GLY	0	-0.016	-0.027	37.128	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	572	SER	0	-0.071	-0.034	33.699	0.001	0.001	0.000	0.000	0.000	0.000
525	A	573	ALA	0	0.064	0.023	32.041	-0.006	-0.006	0.000	0.000	0.000	0.000
526	A	574	VAL	0	-0.044	-0.012	28.335	0.007	0.007	0.000	0.000	0.000	0.000
527	A	575	MET	0	0.007	0.021	28.388	-0.009	-0.009	0.000	0.000	0.000	0.000
528	A	576	PHE	0	0.004	-0.005	23.807	0.011	0.011	0.000	0.000	0.000	0.000
529	A	577	ASP	-1	-0.687	-0.849	25.226	0.016	0.016	0.000	0.000	0.000	0.000
530	A	578	SER	0	0.032	0.014	22.649	0.009	0.009	0.000	0.000	0.000	0.000
531	A	579	GLN	0	-0.008	0.004	21.369	-0.010	-0.010	0.000	0.000	0.000	0.000
532	A	580	GLY	0	0.007	0.012	21.085	0.020	0.020	0.000	0.000	0.000	0.000
533	A	581	TYR	0	-0.106	-0.063	22.027	0.015	0.015	0.000	0.000	0.000	0.000
534	A	582	ILE	0	-0.003	0.004	25.561	-0.014	-0.014	0.000	0.000	0.000	0.000
535	A	583	ARG	1	0.729	0.826	27.764	-0.029	-0.029	0.000	0.000	0.000	0.000
536	A	584	LYS	1	0.851	0.930	30.824	-0.011	-0.011	0.000	0.000	0.000	0.000
537	A	585	ILE	0	-0.040	-0.011	31.826	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	586	VAL	0	0.034	0.025	34.025	0.001	0.001	0.000	0.000	0.000	0.000
539	A	587	PRO	0	-0.005	-0.006	36.291	0.000	0.000	0.000	0.000	0.000	0.000
540	A	588	ILE	0	-0.008	-0.002	35.431	-0.002	-0.002	0.000	0.000	0.000	0.000
541	A	589	LYS	1	0.795	0.877	39.792	0.005	0.005	0.000	0.000	0.000	0.000
542	A	590	ILE	0	-0.025	-0.006	42.174	-0.003	-0.003	0.000	0.000	0.000	0.000
543	A	591	GLY	0	0.009	0.003	45.037	0.002	0.002	0.000	0.000	0.000	0.000
544	A	592	GLU	-1	-0.908	-0.960	47.563	-0.008	-0.008	0.000	0.000	0.000	0.000
545	A	593	GLN	0	0.004	-0.004	43.857	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	594	ARG	1	0.961	0.974	48.190	0.021	0.021	0.000	0.000	0.000	0.000
547	A	595	GLY	0	0.029	0.016	48.355	0.000	0.000	0.000	0.000	0.000	0.000
548	A	596	GLU	-1	-0.969	-0.969	45.811	-0.016	-0.016	0.000	0.000	0.000	0.000
549	A	597	SER	0	-0.083	-0.065	41.720	-0.003	-0.003	0.000	0.000	0.000	0.000
550	A	598	VAL	0	0.018	0.026	39.608	0.001	0.001	0.000	0.000	0.000	0.000
551	A	599	ASP	-1	-0.809	-0.881	41.407	-0.039	-0.039	0.000	0.000	0.000	0.000
552	A	600	MET	0	-0.007	-0.024	35.290	0.002	0.002	0.000	0.000	0.000	0.000
553	A	601	ASN	0	-0.013	-0.025	38.401	-0.005	-0.005	0.000	0.000	0.000	0.000
554	A	602	GLU	-1	-0.863	-0.923	40.632	-0.021	-0.021	0.000	0.000	0.000	0.000
555	A	603	PHE	0	-0.006	0.004	34.608	0.001	0.001	0.000	0.000	0.000	0.000
556	A	604	PHE	0	0.001	-0.020	32.481	0.001	0.001	0.000	0.000	0.000	0.000
557	A	605	LYS	1	0.896	0.950	37.279	0.028	0.028	0.000	0.000	0.000	0.000
558	A	606	GLU	-1	-0.800	-0.893	40.234	-0.011	-0.011	0.000	0.000	0.000	0.000
559	A	607	MET	0	-0.053	-0.012	32.381	0.002	0.002	0.000	0.000	0.000	0.000
560	A	608	VAL	0	-0.011	0.000	35.834	0.002	0.002	0.000	0.000	0.000	0.000
561	A	609	ASP	-1	-0.797	-0.890	37.689	-0.021	-0.021	0.000	0.000	0.000	0.000
562	A	610	LYS	1	0.862	0.921	39.114	0.003	0.003	0.000	0.000	0.000	0.000
563	A	611	PHE	0	0.012	-0.017	32.387	0.004	0.004	0.000	0.000	0.000	0.000
564	A	612	LYS	1	0.812	0.908	37.244	0.021	0.021	0.000	0.000	0.000	0.000
565	A	613	GLU	-1	-0.882	-0.916	39.641	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	614	PHE	0	-0.032	-0.027	36.888	0.004	0.004	0.000	0.000	0.000	0.000
567	A	615	ASN	0	-0.079	-0.042	38.060	0.003	0.003	0.000	0.000	0.000	0.000
568	A	616	ILE	0	-0.041	-0.024	32.812	0.000	0.000	0.000	0.000	0.000	0.000
569	A	617	LYS	1	0.857	0.903	36.226	0.029	0.029	0.000	0.000	0.000	0.000
570	A	618	LEU	0	0.006	0.003	31.713	-0.002	-0.002	0.000	0.000	0.000	0.000
571	A	619	ASP	-1	-0.792	-0.877	33.939	-0.040	-0.040	0.000	0.000	0.000	0.000
572	A	620	ASN	0	-0.009	-0.003	35.157	0.007	0.007	0.000	0.000	0.000	0.000
573	A	621	LYS	1	0.795	0.930	30.600	0.035	0.035	0.000	0.000	0.000	0.000
574	A	622	LYS	1	0.899	0.963	22.391	0.147	0.147	0.000	0.000	0.000	0.000
575	A	623	ILE	0	-0.022	-0.020	26.294	0.006	0.006	0.000	0.000	0.000	0.000
576	A	624	LEU	0	-0.030	0.002	19.899	-0.013	-0.013	0.000	0.000	0.000	0.000
577	A	625	LEU	0	0.015	0.010	24.206	0.015	0.015	0.000	0.000	0.000	0.000
578	A	626	LEU	0	-0.019	-0.007	20.930	-0.014	-0.014	0.000	0.000	0.000	0.000
579	A	627	ARG	1	0.878	0.898	25.362	0.057	0.057	0.000	0.000	0.000	0.000
580	A	628	ASP	-1	-0.782	-0.881	25.663	-0.025	-0.025	0.000	0.000	0.000	0.000
581	A	629	GLY	0	-0.006	0.011	25.340	0.003	0.003	0.000	0.000	0.000	0.000
582	A	630	ARG	1	0.849	0.911	25.954	0.072	0.072	0.000	0.000	0.000	0.000
583	A	631	ILE	0	0.027	0.028	26.579	0.011	0.011	0.000	0.000	0.000	0.000
584	A	632	THR	0	-0.064	-0.061	29.429	-0.003	-0.003	0.000	0.000	0.000	0.000
585	A	633	ASN	0	0.005	-0.008	33.189	-0.006	-0.006	0.000	0.000	0.000	0.000
586	A	634	ASN	0	0.122	0.058	35.324	-0.004	-0.004	0.000	0.000	0.000	0.000
587	A	635	GLU	-1	-0.746	-0.824	32.330	-0.053	-0.053	0.000	0.000	0.000	0.000
588	A	636	GLU	-1	-0.776	-0.872	31.339	-0.106	-0.106	0.000	0.000	0.000	0.000
589	A	637	GLU	-1	-0.949	-0.992	33.329	-0.063	-0.063	0.000	0.000	0.000	0.000
590	A	638	GLY	0	0.055	0.031	36.856	0.001	0.001	0.000	0.000	0.000	0.000
591	A	639	LEU	0	-0.037	-0.038	29.924	0.000	0.000	0.000	0.000	0.000	0.000
592	A	640	LYS	1	0.811	0.905	33.978	0.080	0.080	0.000	0.000	0.000	0.000
593	A	641	TYR	0	0.026	0.012	35.843	0.001	0.001	0.000	0.000	0.000	0.000
594	A	642	ILE	0	-0.030	-0.007	33.848	0.001	0.001	0.000	0.000	0.000	0.000
595	A	643	SER	0	-0.048	-0.028	33.330	0.000	0.000	0.000	0.000	0.000	0.000
596	A	644	GLU	-1	-0.818	-0.928	35.259	-0.071	-0.071	0.000	0.000	0.000	0.000
597	A	645	MET	0	-0.071	-0.021	38.662	0.003	0.003	0.000	0.000	0.000	0.000
598	A	646	PHE	0	-0.017	-0.020	37.370	0.005	0.005	0.000	0.000	0.000	0.000
599	A	647	ASP	-1	-0.828	-0.902	36.796	-0.061	-0.061	0.000	0.000	0.000	0.000
600	A	648	ILE	0	-0.063	-0.019	31.237	0.000	0.000	0.000	0.000	0.000	0.000
601	A	649	GLU	-1	-0.868	-0.928	27.020	-0.137	-0.137	0.000	0.000	0.000	0.000
602	A	650	VAL	0	-0.001	-0.014	27.982	0.003	0.003	0.000	0.000	0.000	0.000
603	A	651	VAL	0	-0.012	-0.001	21.471	-0.010	-0.010	0.000	0.000	0.000	0.000
604	A	652	THR	0	-0.016	-0.024	24.389	0.013	0.013	0.000	0.000	0.000	0.000
605	A	653	MET	0	-0.031	-0.029	18.618	-0.025	-0.025	0.000	0.000	0.000	0.000
606	A	654	ASP	-1	-0.819	-0.901	23.338	-0.110	-0.110	0.000	0.000	0.000	0.000
607	A	655	VAL	0	0.010	-0.010	20.187	-0.022	-0.022	0.000	0.000	0.000	0.000
608	A	656	ILE	0	-0.014	-0.001	21.701	0.023	0.023	0.000	0.000	0.000	0.000
609	A	657	LYS	1	0.892	0.927	21.360	-0.002	-0.002	0.000	0.000	0.000	0.000
610	A	658	ASN	0	-0.025	-0.016	22.429	0.016	0.016	0.000	0.000	0.000	0.000
611	A	659	HIS	0	0.005	-0.008	19.316	-0.017	-0.017	0.000	0.000	0.000	0.000
612	A	660	PRO	0	0.076	0.050	23.628	0.010	0.010	0.000	0.000	0.000	0.000
613	A	661	VAL	0	0.004	0.027	18.366	0.013	0.013	0.000	0.000	0.000	0.000
614	A	662	ARG	1	0.776	0.852	18.530	0.028	0.028	0.000	0.000	0.000	0.000
615	A	663	ALA	0	0.064	0.032	14.443	-0.024	-0.024	0.000	0.000	0.000	0.000
616	A	664	PHE	0	-0.016	-0.009	16.151	0.038	0.038	0.000	0.000	0.000	0.000
617	A	665	ALA	0	0.067	0.035	11.917	0.049	0.049	0.000	0.000	0.000	0.000
618	A	666	ASN	0	-0.001	-0.005	13.397	-0.044	-0.044	0.000	0.000	0.000	0.000
619	A	667	MET	0	-0.044	-0.029	7.836	0.316	0.316	0.000	0.000	0.000	0.000
620	A	668	LYS	1	0.783	0.900	5.935	-1.616	-1.616	0.000	0.000	0.000	0.000
621	A	669	MET	0	0.001	0.006	6.239	-0.097	-0.097	0.000	0.000	0.000	0.000
622	A	670	TYR	0	-0.038	-0.040	5.532	0.540	0.540	0.000	0.000	0.000	0.000
623	A	671	PHE	0	0.035	0.020	8.976	-0.212	-0.212	0.000	0.000	0.000	0.000
624	A	672	ASN	0	-0.020	-0.018	11.691	0.104	0.104	0.000	0.000	0.000	0.000
625	A	673	LEU	0	0.048	0.016	15.193	0.005	0.005	0.000	0.000	0.000	0.000
626	A	674	GLY	0	0.072	0.046	18.470	0.027	0.027	0.000	0.000	0.000	0.000
627	A	675	GLY	0	-0.033	-0.006	20.268	0.021	0.021	0.000	0.000	0.000	0.000
628	A	676	ALA	0	-0.086	-0.038	19.383	-0.020	-0.020	0.000	0.000	0.000	0.000
629	A	677	ILE	0	0.017	0.001	13.125	-0.039	-0.039	0.000	0.000	0.000	0.000
630	A	678	TYR	0	-0.008	0.002	14.089	0.105	0.105	0.000	0.000	0.000	0.000
631	A	679	LEU	0	0.039	0.012	10.297	-0.112	-0.112	0.000	0.000	0.000	0.000
632	A	680	ILE	0	-0.008	0.004	11.075	0.083	0.083	0.000	0.000	0.000	0.000
633	A	681	PRO	0	0.027	0.012	10.666	0.028	0.028	0.000	0.000	0.000	0.000
634	A	682	HIS	0	0.015	-0.010	11.224	0.139	0.139	0.000	0.000	0.000	0.000
635	A	683	LYS	1	0.868	0.962	10.996	-0.773	-0.773	0.000	0.000	0.000	0.000
636	A	684	LEU	0	0.031	0.015	12.975	-0.001	-0.001	0.000	0.000	0.000	0.000
637	A	685	LYS	1	0.948	0.955	13.089	-0.556	-0.556	0.000	0.000	0.000	0.000
638	A	686	GLN	0	0.009	0.011	17.313	0.003	0.003	0.000	0.000	0.000	0.000
639	A	687	ALA	0	-0.006	0.007	21.141	-0.014	-0.014	0.000	0.000	0.000	0.000
640	A	688	LYS	1	0.905	0.947	21.115	-0.116	-0.116	0.000	0.000	0.000	0.000
641	A	689	GLY	0	0.003	-0.017	22.029	-0.015	-0.015	0.000	0.000	0.000	0.000
642	A	690	THR	0	0.010	-0.012	18.418	0.029	0.029	0.000	0.000	0.000	0.000
643	A	691	PRO	0	-0.023	-0.018	14.404	-0.014	-0.014	0.000	0.000	0.000	0.000
644	A	692	ILE	0	0.013	0.008	17.162	-0.024	-0.024	0.000	0.000	0.000	0.000
645	A	693	PRO	0	-0.026	-0.007	15.373	0.009	0.009	0.000	0.000	0.000	0.000
646	A	694	ILE	0	0.020	0.026	15.985	0.011	0.011	0.000	0.000	0.000	0.000
647	A	695	LYS	1	0.884	0.957	16.317	0.113	0.113	0.000	0.000	0.000	0.000
648	A	696	LEU	0	0.009	0.010	15.126	0.023	0.023	0.000	0.000	0.000	0.000
649	A	697	ALA	0	-0.003	-0.022	18.871	-0.033	-0.033	0.000	0.000	0.000	0.000
650	A	698	LYS	1	0.946	0.965	21.559	0.146	0.146	0.000	0.000	0.000	0.000
651	A	699	LYS	1	0.873	0.928	18.365	0.313	0.313	0.000	0.000	0.000	0.000
652	A	700	ARG	1	0.772	0.893	23.014	0.125	0.125	0.000	0.000	0.000	0.000
653	A	701	ILE	0	-0.032	-0.006	24.857	-0.003	-0.003	0.000	0.000	0.000	0.000
654	A	702	ILE	0	-0.014	-0.006	26.714	0.002	0.002	0.000	0.000	0.000	0.000
655	A	703	LYS	1	0.898	0.939	27.503	0.150	0.150	0.000	0.000	0.000	0.000
656	A	704	ASN	0	0.026	0.019	32.452	-0.005	-0.005	0.000	0.000	0.000	0.000
657	A	705	GLY	0	0.036	0.033	35.418	0.002	0.002	0.000	0.000	0.000	0.000
658	A	706	LYS	1	0.783	0.893	34.721	0.079	0.079	0.000	0.000	0.000	0.000
659	A	707	VAL	0	-0.008	-0.013	30.054	-0.004	-0.004	0.000	0.000	0.000	0.000
660	A	708	GLU	-1	-0.801	-0.882	28.229	-0.148	-0.148	0.000	0.000	0.000	0.000
661	A	709	LYS	1	0.958	0.965	26.807	0.130	0.130	0.000	0.000	0.000	0.000
662	A	710	GLN	0	-0.010	-0.021	22.472	-0.007	-0.007	0.000	0.000	0.000	0.000
663	A	711	SER	0	0.045	0.029	18.699	0.010	0.010	0.000	0.000	0.000	0.000
664	A	712	ILE	0	-0.024	0.000	14.996	0.009	0.009	0.000	0.000	0.000	0.000
665	A	713	THR	0	-0.029	-0.039	14.059	-0.059	-0.059	0.000	0.000	0.000	0.000
666	A	714	ARG	1	0.878	0.879	5.943	2.450	2.450	0.000	0.000	0.000	0.000
667	A	715	GLN	0	0.043	0.017	10.421	0.019	0.019	0.000	0.000	0.000	0.000
668	A	716	ASP	-1	-0.776	-0.828	12.750	-0.268	-0.268	0.000	0.000	0.000	0.000
669	A	717	VAL	0	-0.006	-0.003	9.639	0.076	0.076	0.000	0.000	0.000	0.000
670	A	718	LEU	0	-0.006	0.006	9.016	0.099	0.099	0.000	0.000	0.000	0.000
671	A	719	ASP	-1	-0.778	-0.879	11.122	-0.051	-0.051	0.000	0.000	0.000	0.000
672	A	720	ILE	0	0.017	-0.006	14.767	0.060	0.060	0.000	0.000	0.000	0.000
673	A	721	PHE	0	-0.043	-0.011	9.541	0.070	0.070	0.000	0.000	0.000	0.000
674	A	722	ILE	0	0.010	0.001	12.042	0.073	0.073	0.000	0.000	0.000	0.000
675	A	723	LEU	0	0.010	0.002	14.775	0.022	0.022	0.000	0.000	0.000	0.000
676	A	724	THR	0	-0.074	-0.040	15.663	0.000	0.000	0.000	0.000	0.000	0.000
677	A	725	ARG	1	0.737	0.857	10.645	-0.473	-0.473	0.000	0.000	0.000	0.000
678	A	726	LEU	0	0.021	0.039	17.030	0.020	0.020	0.000	0.000	0.000	0.000
679	A	727	ASN	0	0.001	-0.024	20.256	-0.022	-0.022	0.000	0.000	0.000	0.000
680	A	728	TYR	0	-0.019	-0.031	22.101	-0.008	-0.008	0.000	0.000	0.000	0.000
681	A	729	GLY	0	0.064	0.045	23.475	-0.008	-0.008	0.000	0.000	0.000	0.000
682	A	730	SER	0	-0.030	-0.009	23.719	-0.007	-0.007	0.000	0.000	0.000	0.000
683	A	731	ILE	0	-0.013	-0.016	23.008	0.019	0.019	0.000	0.000	0.000	0.000
684	A	732	SER	0	-0.026	-0.014	22.384	-0.005	-0.005	0.000	0.000	0.000	0.000
685	A	733	ALA	0	0.060	0.051	18.643	-0.017	-0.017	0.000	0.000	0.000	0.000
686	A	734	ASP	-1	-0.931	-0.978	19.423	0.161	0.161	0.000	0.000	0.000	0.000
687	A	735	MET	0	-0.030	0.003	20.939	-0.021	-0.021	0.000	0.000	0.000	0.000
688	A	736	ARG	1	0.884	0.940	19.486	-0.034	-0.034	0.000	0.000	0.000	0.000
689	A	737	LEU	0	-0.011	-0.021	20.545	-0.025	-0.025	0.000	0.000	0.000	0.000
690	A	738	PRO	0	0.034	0.023	18.907	0.021	0.021	0.000	0.000	0.000	0.000
691	A	739	ALA	0	0.037	0.017	20.582	-0.005	-0.005	0.000	0.000	0.000	0.000
692	A	740	PRO	0	0.003	0.004	22.432	0.000	0.000	0.000	0.000	0.000	0.000
693	A	741	VAL	0	0.016	0.015	24.069	-0.001	-0.001	0.000	0.000	0.000	0.000
694	A	742	HIS	0	-0.028	-0.009	24.332	0.001	0.001	0.000	0.000	0.000	0.000
695	A	743	TYR	0	0.021	-0.020	24.103	0.003	0.003	0.000	0.000	0.000	0.000
696	A	744	ALA	0	0.058	0.046	28.757	0.001	0.001	0.000	0.000	0.000	0.000
697	A	745	HIS	0	0.017	0.009	29.415	0.006	0.006	0.000	0.000	0.000	0.000
698	A	746	LYS	1	0.903	0.956	29.368	-0.051	-0.051	0.000	0.000	0.000	0.000
699	A	747	PHE	0	0.021	0.010	32.080	0.002	0.002	0.000	0.000	0.000	0.000
700	A	748	ALA	0	0.051	0.028	34.246	-0.001	-0.001	0.000	0.000	0.000	0.000
701	A	749	ASN	0	-0.067	-0.062	33.557	0.000	0.000	0.000	0.000	0.000	0.000
702	A	750	ALA	0	0.005	0.008	36.340	0.001	0.001	0.000	0.000	0.000	0.000
703	A	751	ILE	0	-0.017	-0.009	38.251	0.000	0.000	0.000	0.000	0.000	0.000
704	A	752	ARG	1	0.856	0.911	36.100	-0.014	-0.014	0.000	0.000	0.000	0.000
705	A	753	ASN	0	-0.084	-0.047	38.662	-0.002	-0.002	0.000	0.000	0.000	0.000
706	A	754	GLU	-1	-0.797	-0.874	42.175	0.017	0.017	0.000	0.000	0.000	0.000
707	A	755	TRP	0	-0.044	-0.035	38.565	0.003	0.003	0.000	0.000	0.000	0.000
708	A	756	LYS	1	0.818	0.931	43.012	-0.033	-0.033	0.000	0.000	0.000	0.000
709	A	757	ILE	0	0.045	0.025	41.094	0.003	0.003	0.000	0.000	0.000	0.000
710	A	758	LYS	1	0.809	0.909	41.836	-0.029	-0.029	0.000	0.000	0.000	0.000
711	A	759	GLU	-1	-0.772	-0.892	40.722	0.008	0.008	0.000	0.000	0.000	0.000
712	A	760	GLU	-1	-0.776	-0.874	40.368	0.027	0.027	0.000	0.000	0.000	0.000
713	A	761	PHE	0	-0.021	-0.016	38.785	0.002	0.002	0.000	0.000	0.000	0.000
714	A	762	LEU	0	0.001	0.000	36.295	0.003	0.003	0.000	0.000	0.000	0.000
715	A	763	ALA	0	0.025	0.016	35.545	-0.001	-0.001	0.000	0.000	0.000	0.000
716	A	764	GLU	-1	-0.882	-0.937	35.099	0.029	0.029	0.000	0.000	0.000	0.000
717	A	765	GLY	0	-0.035	-0.012	31.893	0.005	0.005	0.000	0.000	0.000	0.000
718	A	766	PHE	0	-0.009	-0.011	32.005	0.007	0.007	0.000	0.000	0.000	0.000
719	A	767	LEU	0	0.030	0.019	28.171	-0.005	-0.005	0.000	0.000	0.000	0.000
720	A	768	TYR	0	-0.037	-0.036	32.808	0.004	0.004	0.000	0.000	0.000	0.000
721	A	769	PHE	0	0.015	0.022	32.372	0.003	0.003	0.000	0.000	0.000	0.000
722	A	770	VAL	0	-0.120	-0.059	29.285	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)