FMO DATABASE

FMODB ID: R91V8

Calculation Name: 1H6K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1H6K

Chain ID: A

ChEMBL ID:

UniProt ID: Q09161

Base Structure: X-ray

Registration Date: 2023-06-21

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	728
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-18994688.267724
FMO2-HF: Nuclear repulsion	18695315.846804
FMO2-HF: Total energy	-299372.42092
FMO2-MP2: Total energy	-300237.369233

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:27:THR)

Summations of interaction energy for fragment #1(A:27:THR)

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.
-17.901	-11.534	8.878	-6.434	-8.81	-0.05

Interaction energy analysis for fragmet #1(A:27:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.016

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	29	ASP	-1	-0.824	-0.927	2.253	-12.646	-8.298	2.537	-3.290	-3.594	-0.026
4	A	30	HIS	0	-0.028	-0.004	3.293	0.446	1.343	0.062	-0.271	-0.688	0.001
5	A	31	LEU	0	0.042	0.015	4.017	-0.260	0.150	0.001	-0.103	-0.308	0.000
6	A	32	GLU	-1	-0.856	-0.930	6.769	-1.160	-1.160	0.000	0.000	0.000	0.000
7	A	33	SER	0	-0.011	0.004	7.693	0.195	0.195	0.000	0.000	0.000	0.000
8	A	34	LEU	0	-0.026	-0.017	7.980	0.044	0.044	0.000	0.000	0.000	0.000
9	A	35	ILE	0	0.025	0.013	10.563	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	36	CYS	0	-0.043	-0.020	11.881	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	37	LYS	1	0.918	0.957	11.199	-0.056	-0.056	0.000	0.000	0.000	0.000
12	A	38	VAL	0	-0.003	0.013	15.079	0.028	0.028	0.000	0.000	0.000	0.000
13	A	39	GLY	0	0.023	-0.006	16.696	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	40	GLU	-1	-0.884	-0.920	17.899	0.007	0.007	0.000	0.000	0.000	0.000
15	A	41	LYS	1	0.907	0.944	20.617	-0.108	-0.108	0.000	0.000	0.000	0.000
16	A	42	SER	0	0.000	-0.005	19.443	0.020	0.020	0.000	0.000	0.000	0.000
17	A	43	ALA	0	-0.011	-0.005	21.413	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	44	CYS	0	-0.026	-0.004	21.284	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	45	SER	0	0.030	-0.016	23.248	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	46	LEU	0	0.035	0.030	21.794	0.016	0.016	0.000	0.000	0.000	0.000
21	A	47	GLU	-1	-0.785	-0.884	21.894	0.081	0.081	0.000	0.000	0.000	0.000
22	A	48	SER	0	0.003	0.004	21.477	0.009	0.009	0.000	0.000	0.000	0.000
23	A	49	ASN	0	-0.079	-0.043	18.116	0.053	0.053	0.000	0.000	0.000	0.000
24	A	50	LEU	0	-0.027	-0.007	17.428	0.025	0.025	0.000	0.000	0.000	0.000
25	A	51	GLU	-1	-0.755	-0.876	17.946	0.098	0.098	0.000	0.000	0.000	0.000
26	A	52	GLY	0	-0.020	-0.001	17.110	0.011	0.011	0.000	0.000	0.000	0.000
27	A	53	LEU	0	-0.020	-0.017	11.553	0.052	0.052	0.000	0.000	0.000	0.000
28	A	54	ALA	0	0.015	-0.006	13.363	0.019	0.019	0.000	0.000	0.000	0.000
29	A	55	GLY	0	0.017	0.011	14.894	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	56	VAL	0	-0.051	-0.022	9.026	0.006	0.006	0.000	0.000	0.000	0.000
31	A	57	LEU	0	0.018	-0.009	9.358	0.003	0.003	0.000	0.000	0.000	0.000
32	A	58	GLU	-1	-0.873	-0.927	10.949	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	59	ALA	0	-0.023	-0.011	10.589	-0.083	-0.083	0.000	0.000	0.000	0.000
34	A	60	ASP	-1	-0.853	-0.924	5.650	0.946	0.946	0.000	0.000	0.000	0.000
35	A	61	LEU	0	-0.055	-0.024	8.000	-0.331	-0.331	0.000	0.000	0.000	0.000
36	A	62	PRO	0	-0.041	-0.025	9.857	-0.103	-0.103	0.000	0.000	0.000	0.000
37	A	63	ASN	0	-0.042	-0.020	6.083	0.130	0.130	0.000	0.000	0.000	0.000
38	A	64	TYR	0	0.037	0.022	2.036	-8.568	-7.856	6.278	-2.770	-4.220	-0.025
39	A	65	LYS	1	0.861	0.927	7.139	0.453	0.453	0.000	0.000	0.000	0.000
40	A	66	SER	0	-0.002	-0.006	9.660	0.036	0.036	0.000	0.000	0.000	0.000
41	A	67	LYS	1	0.796	0.905	5.987	1.757	1.757	0.000	0.000	0.000	0.000
42	A	68	ILE	0	0.033	0.012	8.554	0.054	0.054	0.000	0.000	0.000	0.000
43	A	69	LEU	0	0.002	0.006	10.831	0.042	0.042	0.000	0.000	0.000	0.000
44	A	70	ARG	1	0.852	0.919	7.924	1.140	1.140	0.000	0.000	0.000	0.000
45	A	71	LEU	0	0.000	0.023	8.594	0.034	0.034	0.000	0.000	0.000	0.000
46	A	72	LEU	0	0.018	0.007	12.907	0.048	0.048	0.000	0.000	0.000	0.000
47	A	73	CYS	0	-0.028	-0.014	15.844	0.034	0.034	0.000	0.000	0.000	0.000
48	A	74	THR	0	-0.047	-0.032	15.101	0.021	0.021	0.000	0.000	0.000	0.000
49	A	75	VAL	0	-0.003	-0.011	15.532	0.021	0.021	0.000	0.000	0.000	0.000
50	A	76	ALA	0	-0.030	-0.001	18.222	0.026	0.026	0.000	0.000	0.000	0.000
51	A	77	ARG	1	0.834	0.892	18.760	0.264	0.264	0.000	0.000	0.000	0.000
52	A	78	LEU	0	-0.009	-0.003	17.793	0.009	0.009	0.000	0.000	0.000	0.000
53	A	79	LEU	0	-0.013	0.004	17.982	0.011	0.011	0.000	0.000	0.000	0.000
54	A	80	PRO	0	0.006	0.009	21.966	0.013	0.013	0.000	0.000	0.000	0.000
55	A	81	GLU	-1	-0.758	-0.869	23.551	-0.077	-0.077	0.000	0.000	0.000	0.000
56	A	82	LYS	1	0.801	0.895	18.032	0.023	0.023	0.000	0.000	0.000	0.000
57	A	83	LEU	0	0.003	0.013	23.087	0.005	0.005	0.000	0.000	0.000	0.000
58	A	84	THR	0	-0.027	-0.021	24.029	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	85	ILE	0	-0.001	0.022	20.178	0.010	0.010	0.000	0.000	0.000	0.000
60	A	86	TYR	0	-0.018	-0.037	16.358	0.003	0.003	0.000	0.000	0.000	0.000
61	A	87	THR	0	-0.024	-0.031	20.557	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	88	THR	0	0.050	-0.001	22.969	0.000	0.000	0.000	0.000	0.000	0.000
63	A	89	LEU	0	-0.024	0.000	15.038	0.003	0.003	0.000	0.000	0.000	0.000
64	A	90	VAL	0	-0.003	-0.008	18.458	0.002	0.002	0.000	0.000	0.000	0.000
65	A	91	GLY	0	0.030	0.010	19.712	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	92	LEU	0	-0.004	0.001	19.687	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	93	LEU	0	-0.017	-0.011	14.038	0.003	0.003	0.000	0.000	0.000	0.000
68	A	94	ASN	0	-0.031	-0.009	18.211	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	95	ALA	0	-0.016	-0.011	21.262	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	96	ARG	1	0.763	0.874	17.337	-0.106	-0.106	0.000	0.000	0.000	0.000
71	A	97	ASN	0	-0.021	-0.018	16.686	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	98	TYR	0	0.094	0.049	19.584	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	99	ASN	0	-0.017	-0.021	20.279	0.004	0.004	0.000	0.000	0.000	0.000
74	A	100	PHE	0	0.047	0.023	13.930	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	101	GLY	0	0.057	0.022	18.258	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	102	GLY	0	-0.015	-0.003	20.933	0.001	0.001	0.000	0.000	0.000	0.000
77	A	103	GLU	-1	-0.806	-0.894	17.388	-0.285	-0.285	0.000	0.000	0.000	0.000
78	A	104	PHE	0	-0.021	-0.020	17.024	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	105	VAL	0	0.023	0.015	19.415	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	106	GLU	-1	-0.845	-0.900	21.701	-0.213	-0.213	0.000	0.000	0.000	0.000
81	A	107	ALA	0	-0.060	-0.030	18.144	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	108	MET	0	0.024	0.017	20.181	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	109	ILE	0	-0.012	-0.003	22.324	0.006	0.006	0.000	0.000	0.000	0.000
84	A	110	ARG	1	0.818	0.883	19.422	0.251	0.251	0.000	0.000	0.000	0.000
85	A	111	GLN	0	0.011	0.005	18.999	0.008	0.008	0.000	0.000	0.000	0.000
86	A	112	LEU	0	0.009	0.022	22.646	0.005	0.005	0.000	0.000	0.000	0.000
87	A	113	LYS	1	0.882	0.948	26.263	0.141	0.141	0.000	0.000	0.000	0.000
88	A	114	GLU	-1	-0.810	-0.892	23.820	-0.174	-0.174	0.000	0.000	0.000	0.000
89	A	115	SER	0	-0.009	-0.012	24.585	0.000	0.000	0.000	0.000	0.000	0.000
90	A	116	LEU	0	-0.050	-0.029	26.528	0.008	0.008	0.000	0.000	0.000	0.000
91	A	117	LYS	1	0.794	0.889	27.947	0.170	0.170	0.000	0.000	0.000	0.000
92	A	118	ALA	0	0.002	0.007	26.735	0.005	0.005	0.000	0.000	0.000	0.000
93	A	119	ASN	0	0.019	0.013	28.844	0.006	0.006	0.000	0.000	0.000	0.000
94	A	120	ASN	0	-0.018	-0.001	25.932	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	121	TYR	0	0.062	0.002	28.678	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	122	ASN	0	-0.019	-0.014	29.340	0.004	0.004	0.000	0.000	0.000	0.000
97	A	123	GLU	-1	-0.794	-0.869	23.506	-0.189	-0.189	0.000	0.000	0.000	0.000
98	A	124	ALA	0	0.023	0.014	26.703	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	125	VAL	0	-0.023	-0.001	28.541	0.004	0.004	0.000	0.000	0.000	0.000
100	A	126	TYR	0	-0.031	-0.011	25.786	0.005	0.005	0.000	0.000	0.000	0.000
101	A	127	LEU	0	0.046	0.022	22.297	0.004	0.004	0.000	0.000	0.000	0.000
102	A	128	VAL	0	0.020	0.008	26.003	0.004	0.004	0.000	0.000	0.000	0.000
103	A	129	ARG	1	0.804	0.897	29.097	0.071	0.071	0.000	0.000	0.000	0.000
104	A	130	PHE	0	0.026	0.001	20.731	0.007	0.007	0.000	0.000	0.000	0.000
105	A	131	LEU	0	-0.024	-0.022	25.561	0.006	0.006	0.000	0.000	0.000	0.000
106	A	132	SER	0	0.018	-0.015	27.562	0.008	0.008	0.000	0.000	0.000	0.000
107	A	133	ASP	-1	-0.760	-0.851	27.895	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	134	LEU	0	0.004	-0.003	23.057	0.006	0.006	0.000	0.000	0.000	0.000
109	A	135	VAL	0	-0.061	-0.009	27.188	0.003	0.003	0.000	0.000	0.000	0.000
110	A	136	ASN	0	-0.034	-0.045	30.449	0.004	0.004	0.000	0.000	0.000	0.000
111	A	137	CYS	0	-0.065	-0.009	25.691	0.008	0.008	0.000	0.000	0.000	0.000
112	A	138	HIS	0	-0.005	-0.011	27.122	0.003	0.003	0.000	0.000	0.000	0.000
113	A	139	VAL	0	0.003	0.006	23.500	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	140	ILE	0	-0.059	-0.031	26.196	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	141	ALA	0	0.039	0.020	29.198	0.007	0.007	0.000	0.000	0.000	0.000
116	A	142	ALA	0	0.097	0.042	32.781	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	143	PRO	0	0.012	-0.017	35.169	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	144	SER	0	-0.019	-0.009	32.557	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	145	MET	0	-0.002	0.008	31.522	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	146	VAL	0	-0.021	0.001	34.526	0.001	0.001	0.000	0.000	0.000	0.000
121	A	147	ALA	0	0.062	0.038	36.790	0.000	0.000	0.000	0.000	0.000	0.000
122	A	148	MET	0	-0.048	-0.014	30.052	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	149	PHE	0	0.011	-0.009	34.318	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	150	GLU	-1	-0.902	-0.955	38.210	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	151	ASN	0	-0.031	-0.021	36.797	0.004	0.004	0.000	0.000	0.000	0.000
126	A	152	PHE	0	-0.046	-0.018	32.479	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	153	VAL	0	0.010	0.003	38.693	0.001	0.001	0.000	0.000	0.000	0.000
128	A	154	SER	0	-0.060	-0.022	41.310	0.002	0.002	0.000	0.000	0.000	0.000
129	A	155	VAL	0	0.044	0.026	39.035	0.001	0.001	0.000	0.000	0.000	0.000
130	A	156	THR	0	-0.127	-0.084	42.470	0.002	0.002	0.000	0.000	0.000	0.000
131	A	157	GLN	0	-0.003	-0.010	45.381	0.003	0.003	0.000	0.000	0.000	0.000
132	A	158	GLU	-1	-0.752	-0.836	41.435	-0.071	-0.071	0.000	0.000	0.000	0.000
133	A	159	GLU	-1	-0.910	-0.953	46.312	-0.045	-0.045	0.000	0.000	0.000	0.000
134	A	160	ASP	-1	-0.918	-0.957	47.812	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	161	VAL	0	-0.070	-0.021	43.511	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	162	PRO	0	0.012	0.000	42.951	0.003	0.003	0.000	0.000	0.000	0.000
137	A	163	GLN	0	0.021	-0.001	44.565	0.001	0.001	0.000	0.000	0.000	0.000
138	A	164	VAL	0	0.004	-0.002	40.980	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	165	ARG	1	0.740	0.839	37.751	0.077	0.077	0.000	0.000	0.000	0.000
140	A	166	ARG	1	0.779	0.891	40.091	0.052	0.052	0.000	0.000	0.000	0.000
141	A	167	ASP	-1	-0.721	-0.810	41.672	-0.050	-0.050	0.000	0.000	0.000	0.000
142	A	168	TRP	0	-0.009	0.007	31.931	0.000	0.000	0.000	0.000	0.000	0.000
143	A	169	TYR	0	0.037	0.009	34.833	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	170	VAL	0	0.039	0.023	37.931	0.001	0.001	0.000	0.000	0.000	0.000
145	A	171	TYR	0	0.020	0.001	34.635	0.004	0.004	0.000	0.000	0.000	0.000
146	A	172	ALA	0	-0.001	0.015	33.627	0.002	0.002	0.000	0.000	0.000	0.000
147	A	173	PHE	0	0.025	0.020	34.801	0.000	0.000	0.000	0.000	0.000	0.000
148	A	174	LEU	0	0.021	0.006	37.128	0.003	0.003	0.000	0.000	0.000	0.000
149	A	175	SER	0	-0.038	-0.032	35.220	0.002	0.002	0.000	0.000	0.000	0.000
150	A	176	SER	0	0.002	-0.021	33.167	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	177	LEU	0	-0.041	0.000	34.607	0.003	0.003	0.000	0.000	0.000	0.000
152	A	178	PRO	0	-0.015	-0.003	35.689	0.004	0.004	0.000	0.000	0.000	0.000
153	A	179	TRP	0	0.007	0.013	30.181	0.002	0.002	0.000	0.000	0.000	0.000
154	A	180	VAL	0	0.053	0.044	33.349	0.004	0.004	0.000	0.000	0.000	0.000
155	A	181	GLY	0	-0.001	-0.002	35.127	0.001	0.001	0.000	0.000	0.000	0.000
156	A	182	LYS	1	0.838	0.903	38.670	0.014	0.014	0.000	0.000	0.000	0.000
157	A	183	GLU	-1	-0.787	-0.883	34.964	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	184	LEU	0	-0.023	-0.032	35.372	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	185	TYR	0	-0.059	-0.045	39.116	0.001	0.001	0.000	0.000	0.000	0.000
160	A	186	GLU	-1	-0.855	-0.925	40.940	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	187	LYS	1	0.798	0.910	37.188	0.027	0.027	0.000	0.000	0.000	0.000
162	A	188	LYS	1	0.834	0.901	40.773	0.038	0.038	0.000	0.000	0.000	0.000
163	A	189	ASP	-1	-0.802	-0.885	43.359	-0.028	-0.028	0.000	0.000	0.000	0.000
164	A	190	ALA	0	-0.023	-0.015	45.946	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	191	GLU	-1	-0.830	-0.894	43.954	-0.037	-0.037	0.000	0.000	0.000	0.000
166	A	192	MET	0	0.034	0.022	40.185	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	193	ASP	-1	-0.752	-0.861	44.387	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	194	ARG	1	0.829	0.918	47.345	0.036	0.036	0.000	0.000	0.000	0.000
169	A	195	ILE	0	0.029	0.033	41.087	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	196	PHE	0	-0.004	0.003	42.686	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	197	ALA	0	0.027	0.018	46.907	0.000	0.000	0.000	0.000	0.000	0.000
172	A	198	ASN	0	-0.037	-0.024	47.049	0.000	0.000	0.000	0.000	0.000	0.000
173	A	199	THR	0	0.025	0.000	44.233	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	200	GLU	-1	-0.820	-0.903	46.684	-0.028	-0.028	0.000	0.000	0.000	0.000
175	A	201	SER	0	-0.057	-0.035	49.907	0.000	0.000	0.000	0.000	0.000	0.000
176	A	202	TYR	0	0.024	-0.013	44.962	0.000	0.000	0.000	0.000	0.000	0.000
177	A	203	LEU	0	0.013	-0.011	45.626	0.000	0.000	0.000	0.000	0.000	0.000
178	A	204	LYS	1	0.817	0.887	49.374	0.029	0.029	0.000	0.000	0.000	0.000
179	A	205	ARG	1	0.813	0.905	49.968	0.043	0.043	0.000	0.000	0.000	0.000
180	A	206	ARG	1	0.678	0.818	45.093	0.043	0.043	0.000	0.000	0.000	0.000
181	A	207	GLN	0	0.060	0.024	50.729	0.003	0.003	0.000	0.000	0.000	0.000
182	A	208	LYS	1	0.835	0.877	49.405	0.033	0.033	0.000	0.000	0.000	0.000
183	A	209	THR	0	0.012	0.007	51.611	0.001	0.001	0.000	0.000	0.000	0.000
184	A	210	HIS	0	0.029	-0.005	46.611	0.001	0.001	0.000	0.000	0.000	0.000
185	A	211	VAL	0	-0.012	0.003	48.866	0.000	0.000	0.000	0.000	0.000	0.000
186	A	212	PRO	0	0.010	-0.003	49.927	0.000	0.000	0.000	0.000	0.000	0.000
187	A	213	MET	0	-0.054	0.004	47.809	0.000	0.000	0.000	0.000	0.000	0.000
188	A	214	LEU	0	-0.013	-0.026	44.131	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	215	GLN	0	-0.052	-0.020	46.396	0.000	0.000	0.000	0.000	0.000	0.000
190	A	216	VAL	0	0.008	-0.003	45.116	0.001	0.001	0.000	0.000	0.000	0.000
191	A	217	TRP	0	-0.011	-0.011	47.904	0.001	0.001	0.000	0.000	0.000	0.000
192	A	218	THR	0	0.020	0.000	51.842	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	219	ALA	0	-0.009	0.014	54.580	0.000	0.000	0.000	0.000	0.000	0.000
194	A	220	ASP	-1	-0.918	-0.962	54.511	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	221	LYS	1	0.909	0.956	55.777	0.013	0.013	0.000	0.000	0.000	0.000
196	A	222	PRO	0	0.009	0.000	53.363	0.000	0.000	0.000	0.000	0.000	0.000
197	A	223	HIS	0	0.003	-0.019	50.165	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	224	PRO	0	0.053	0.042	51.812	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	225	GLN	0	-0.046	-0.013	47.709	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	226	GLU	-1	-0.778	-0.865	47.136	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	227	GLU	-1	-0.679	-0.806	46.040	-0.044	-0.044	0.000	0.000	0.000	0.000
202	A	228	TYR	0	-0.059	-0.052	39.739	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	229	LEU	0	-0.030	-0.011	41.621	0.000	0.000	0.000	0.000	0.000	0.000
204	A	230	ASP	-1	-0.838	-0.885	44.156	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	231	CYS	0	-0.060	-0.030	44.818	0.002	0.002	0.000	0.000	0.000	0.000
206	A	232	LEU	0	-0.002	0.004	39.401	0.001	0.001	0.000	0.000	0.000	0.000
207	A	233	TRP	0	-0.018	-0.016	43.371	0.000	0.000	0.000	0.000	0.000	0.000
208	A	234	ALA	0	0.024	0.017	46.073	0.001	0.001	0.000	0.000	0.000	0.000
209	A	235	GLN	0	-0.044	-0.029	41.774	0.000	0.000	0.000	0.000	0.000	0.000
210	A	236	ILE	0	-0.011	-0.007	40.098	0.002	0.002	0.000	0.000	0.000	0.000
211	A	237	GLN	0	0.014	0.006	44.068	0.003	0.003	0.000	0.000	0.000	0.000
212	A	238	LYS	1	0.849	0.934	44.846	0.017	0.017	0.000	0.000	0.000	0.000
213	A	239	LEU	0	-0.047	-0.008	40.256	0.002	0.002	0.000	0.000	0.000	0.000
214	A	240	LYS	1	0.847	0.921	44.677	0.028	0.028	0.000	0.000	0.000	0.000
215	A	241	LYS	1	0.871	0.927	46.471	0.014	0.014	0.000	0.000	0.000	0.000
216	A	242	ASP	-1	-0.880	-0.919	46.246	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	243	ARG	1	0.920	0.941	46.078	0.011	0.011	0.000	0.000	0.000	0.000
218	A	244	TRP	0	0.035	0.013	41.287	0.000	0.000	0.000	0.000	0.000	0.000
219	A	245	GLN	0	-0.010	0.007	40.917	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	246	GLU	-1	-0.754	-0.849	36.623	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	247	ARG	1	0.924	0.948	39.758	0.006	0.006	0.000	0.000	0.000	0.000
222	A	248	HIS	0	0.036	0.008	33.595	0.005	0.005	0.000	0.000	0.000	0.000
223	A	249	ILE	0	0.021	0.011	31.763	0.002	0.002	0.000	0.000	0.000	0.000
224	A	250	LEU	0	0.006	0.015	29.876	0.003	0.003	0.000	0.000	0.000	0.000
225	A	251	ARG	1	0.786	0.866	29.598	0.013	0.013	0.000	0.000	0.000	0.000
226	A	252	PRO	0	0.043	0.013	25.374	0.003	0.003	0.000	0.000	0.000	0.000
227	A	253	TYR	0	0.022	-0.018	26.668	0.009	0.009	0.000	0.000	0.000	0.000
228	A	254	LEU	0	0.000	0.000	27.657	0.001	0.001	0.000	0.000	0.000	0.000
229	A	255	ALA	0	-0.054	-0.014	27.939	0.002	0.002	0.000	0.000	0.000	0.000
230	A	256	PHE	0	-0.040	-0.027	23.417	0.008	0.008	0.000	0.000	0.000	0.000
231	A	257	ASP	-1	-0.900	-0.935	28.103	0.003	0.003	0.000	0.000	0.000	0.000
232	A	258	SER	0	-0.040	-0.015	30.202	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	259	ILE	0	-0.050	-0.022	24.457	0.001	0.001	0.000	0.000	0.000	0.000
234	A	260	LEU	0	-0.040	-0.021	24.343	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	261	CYS	0	0.045	0.025	28.048	0.000	0.000	0.000	0.000	0.000	0.000
236	A	262	GLU	-1	-0.795	-0.910	30.232	-0.033	-0.033	0.000	0.000	0.000	0.000
237	A	263	ALA	0	-0.029	-0.008	31.047	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	264	LEU	0	-0.023	0.001	25.526	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	265	GLN	0	-0.028	0.009	27.015	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	266	HIS	1	0.797	0.903	23.920	0.089	0.089	0.000	0.000	0.000	0.000
241	A	267	ASN	0	0.031	0.011	28.842	0.005	0.005	0.000	0.000	0.000	0.000
242	A	268	LEU	0	0.021	0.008	28.068	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	269	PRO	0	-0.012	-0.006	26.897	0.005	0.005	0.000	0.000	0.000	0.000
244	A	270	PRO	0	0.011	0.008	30.220	0.000	0.000	0.000	0.000	0.000	0.000
245	A	271	PHE	0	0.034	-0.005	28.910	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	272	THR	0	0.031	0.029	33.211	0.006	0.006	0.000	0.000	0.000	0.000
247	A	273	PRO	0	0.007	0.017	34.307	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	274	PRO	0	0.002	-0.004	32.157	0.002	0.002	0.000	0.000	0.000	0.000
249	A	275	PRO	0	0.037	0.018	35.171	0.003	0.003	0.000	0.000	0.000	0.000
250	A	276	HIS	0	0.065	0.051	37.842	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	277	THR	0	-0.011	0.003	36.889	0.001	0.001	0.000	0.000	0.000	0.000
252	A	278	GLU	-1	-0.924	-0.968	40.026	-0.072	-0.072	0.000	0.000	0.000	0.000
253	A	279	ASP	-1	-0.922	-0.953	36.132	-0.096	-0.096	0.000	0.000	0.000	0.000
254	A	280	SER	0	-0.074	-0.029	36.438	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	281	VAL	0	-0.021	-0.019	35.582	0.006	0.006	0.000	0.000	0.000	0.000
256	A	282	TYR	0	0.030	-0.001	35.642	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	283	PRO	0	-0.026	-0.017	34.528	0.003	0.003	0.000	0.000	0.000	0.000
258	A	284	MET	0	0.017	0.025	37.219	0.004	0.004	0.000	0.000	0.000	0.000
259	A	285	PRO	0	-0.018	0.016	39.921	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	286	ARG	1	0.905	0.945	37.330	0.059	0.059	0.000	0.000	0.000	0.000
261	A	287	VAL	0	0.012	-0.003	42.456	0.001	0.001	0.000	0.000	0.000	0.000
262	A	288	ILE	0	-0.063	-0.031	41.602	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	289	PHE	0	0.014	0.004	42.439	0.002	0.002	0.000	0.000	0.000	0.000
264	A	290	ARG	1	0.731	0.824	42.203	0.022	0.022	0.000	0.000	0.000	0.000
265	A	291	MET	0	-0.022	-0.004	45.182	0.000	0.000	0.000	0.000	0.000	0.000
266	A	292	PHE	0	0.034	0.028	43.478	0.002	0.002	0.000	0.000	0.000	0.000
267	A	293	ASP	-1	-0.806	-0.875	47.429	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	294	TYR	0	0.001	-0.016	49.018	0.001	0.001	0.000	0.000	0.000	0.000
269	A	295	THR	0	-0.057	-0.051	49.981	0.002	0.002	0.000	0.000	0.000	0.000
270	A	296	ASP	-1	-0.791	-0.905	48.888	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	297	ASP	-1	-0.860	-0.943	45.966	0.006	0.006	0.000	0.000	0.000	0.000
272	A	298	PRO	0	-0.021	-0.002	49.270	0.001	0.001	0.000	0.000	0.000	0.000
273	A	299	GLU	-1	-0.962	-0.977	51.118	0.008	0.008	0.000	0.000	0.000	0.000
274	A	300	GLY	0	-0.018	0.009	47.222	0.002	0.002	0.000	0.000	0.000	0.000
275	A	301	PRO	0	-0.166	-0.081	42.841	0.000	0.000	0.000	0.000	0.000	0.000
276	A	302	VAL	0	0.057	0.007	45.607	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	303	MET	0	-0.023	0.017	44.217	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	304	PRO	0	-0.014	0.001	41.278	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	305	GLY	0	0.063	0.042	44.378	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	306	SER	0	0.065	0.029	45.237	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	307	HIS	0	-0.059	-0.038	45.115	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	308	SER	0	-0.042	-0.047	43.622	0.001	0.001	0.000	0.000	0.000	0.000
283	A	309	VAL	0	0.048	0.018	39.150	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	310	GLU	-1	-0.826	-0.922	38.520	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	311	ARG	1	0.736	0.835	38.384	0.015	0.015	0.000	0.000	0.000	0.000
286	A	312	PHE	0	0.032	0.022	35.448	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	313	VAL	0	-0.014	-0.012	33.060	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	314	ILE	0	-0.009	0.006	33.842	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	315	GLU	-1	-0.767	-0.853	34.419	-0.026	-0.026	0.000	0.000	0.000	0.000
290	A	316	GLU	-1	-0.818	-0.893	31.723	-0.065	-0.065	0.000	0.000	0.000	0.000
291	A	317	ASN	0	-0.008	0.009	30.066	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	318	LEU	0	0.041	0.025	29.734	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	319	HIS	1	0.850	0.906	31.037	0.041	0.041	0.000	0.000	0.000	0.000
294	A	320	CYS	0	-0.076	-0.035	27.085	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	321	ILE	0	0.001	0.009	26.365	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	322	ILE	0	-0.007	-0.014	26.713	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	323	LYS	1	0.731	0.845	23.307	0.103	0.103	0.000	0.000	0.000	0.000
298	A	324	SER	0	-0.046	-0.032	22.291	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	325	HIS	0	0.016	0.005	21.591	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	326	TRP	0	-0.024	-0.015	25.088	0.010	0.010	0.000	0.000	0.000	0.000
301	A	327	LYS	1	0.903	0.958	22.235	0.126	0.126	0.000	0.000	0.000	0.000
302	A	328	GLU	-1	-0.893	-0.926	22.674	-0.022	-0.022	0.000	0.000	0.000	0.000
303	A	329	ARG	1	0.882	0.919	26.042	0.012	0.012	0.000	0.000	0.000	0.000
304	A	330	LYN	0	0.028	0.006	26.645	0.002	0.002	0.000	0.000	0.000	0.000
305	A	331	THR	0	0.027	0.012	22.669	0.010	0.010	0.000	0.000	0.000	0.000
306	A	332	CYS	0	-0.042	-0.005	26.055	0.000	0.000	0.000	0.000	0.000	0.000
307	A	333	ALA	0	0.034	0.011	28.135	0.001	0.001	0.000	0.000	0.000	0.000
308	A	334	ALA	0	0.005	-0.006	27.253	0.002	0.002	0.000	0.000	0.000	0.000
309	A	335	GLN	0	-0.006	0.010	23.483	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	336	LEU	0	-0.008	-0.001	27.651	0.000	0.000	0.000	0.000	0.000	0.000
311	A	337	VAL	0	0.011	-0.010	31.160	0.001	0.001	0.000	0.000	0.000	0.000
312	A	338	SER	0	-0.088	-0.057	28.366	0.004	0.004	0.000	0.000	0.000	0.000
313	A	339	TYR	0	0.004	0.000	29.341	0.003	0.003	0.000	0.000	0.000	0.000
314	A	340	PRO	0	-0.012	0.004	28.108	0.002	0.002	0.000	0.000	0.000	0.000
315	A	341	GLY	0	0.041	-0.007	31.341	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	342	LYS	1	0.724	0.870	33.908	0.008	0.008	0.000	0.000	0.000	0.000
317	A	343	ASN	0	-0.049	-0.036	35.585	0.004	0.004	0.000	0.000	0.000	0.000
318	A	344	LYS	1	0.966	0.991	37.939	-0.015	-0.015	0.000	0.000	0.000	0.000
319	A	345	ILE	0	0.035	0.020	36.102	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	346	PRO	0	0.042	0.031	40.262	0.002	0.002	0.000	0.000	0.000	0.000
321	A	347	LEU	0	-0.027	-0.017	34.198	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	348	ASN	0	-0.006	-0.019	38.412	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	349	TYR	0	0.033	0.011	39.944	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	350	HIS	0	0.055	0.014	38.276	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	351	ILE	0	-0.009	0.000	34.846	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	352	VAL	0	-0.006	-0.005	37.295	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	353	GLU	-1	-0.697	-0.823	40.279	-0.019	-0.019	0.000	0.000	0.000	0.000
328	A	354	VAL	0	0.006	-0.002	34.533	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	355	ILE	0	-0.013	-0.013	35.169	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	356	PHE	0	-0.009	-0.010	37.655	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	357	ALA	0	0.001	0.012	38.960	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	358	GLU	-1	-0.806	-0.873	33.277	-0.054	-0.054	0.000	0.000	0.000	0.000
333	A	359	LEU	0	-0.040	-0.011	37.817	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	360	PHE	0	0.006	-0.022	40.082	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	361	GLN	0	0.005	0.001	36.236	0.000	0.000	0.000	0.000	0.000	0.000
336	A	362	LEU	0	-0.021	0.024	41.249	0.000	0.000	0.000	0.000	0.000	0.000
337	A	363	PRO	0	0.041	0.011	40.389	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	364	ALA	0	-0.007	-0.010	38.629	0.003	0.003	0.000	0.000	0.000	0.000
339	A	365	PRO	0	0.026	0.036	36.490	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	366	PRO	0	-0.026	-0.005	32.150	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	367	HIS	1	0.856	0.938	29.307	0.060	0.060	0.000	0.000	0.000	0.000
342	A	368	ILE	0	0.043	0.022	32.943	0.004	0.004	0.000	0.000	0.000	0.000
343	A	369	ASP	-1	-0.800	-0.918	35.151	-0.036	-0.036	0.000	0.000	0.000	0.000
344	A	370	VAL	0	-0.005	-0.012	35.978	0.003	0.003	0.000	0.000	0.000	0.000
345	A	371	MET	0	-0.042	0.009	31.424	0.005	0.005	0.000	0.000	0.000	0.000
346	A	372	TYR	0	0.049	-0.016	34.120	0.004	0.004	0.000	0.000	0.000	0.000
347	A	373	THR	0	0.028	0.016	36.583	0.003	0.003	0.000	0.000	0.000	0.000
348	A	374	THR	0	-0.062	-0.038	34.522	0.003	0.003	0.000	0.000	0.000	0.000
349	A	375	LEU	0	0.005	-0.005	31.570	0.004	0.004	0.000	0.000	0.000	0.000
350	A	376	LEU	0	0.042	0.021	34.602	0.004	0.004	0.000	0.000	0.000	0.000
351	A	377	ILE	0	0.023	0.025	37.747	0.004	0.004	0.000	0.000	0.000	0.000
352	A	378	GLU	-1	-0.801	-0.871	32.339	0.010	0.010	0.000	0.000	0.000	0.000
353	A	379	LEU	0	0.006	0.004	33.884	0.004	0.004	0.000	0.000	0.000	0.000
354	A	380	CYS	0	-0.058	-0.024	36.285	0.003	0.003	0.000	0.000	0.000	0.000
355	A	381	LYS	1	0.811	0.888	35.522	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	382	LEU	0	-0.029	0.004	31.930	0.004	0.004	0.000	0.000	0.000	0.000
357	A	383	GLN	0	-0.010	-0.007	35.763	0.002	0.002	0.000	0.000	0.000	0.000
358	A	384	PRO	0	0.034	0.015	38.828	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	385	GLY	0	0.015	0.006	41.979	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	386	SER	0	-0.016	0.003	40.590	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	387	LEU	0	0.019	0.028	38.722	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	388	PRO	0	0.019	-0.006	41.924	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	389	GLN	0	0.011	-0.005	44.474	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	390	VAL	0	0.039	0.033	43.253	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	391	LEU	0	-0.013	-0.003	41.799	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	392	ALA	0	0.004	0.014	44.969	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	393	GLN	0	-0.004	-0.003	48.391	0.000	0.000	0.000	0.000	0.000	0.000
368	A	394	ALA	0	0.002	-0.014	45.699	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	395	THR	0	-0.044	-0.039	47.265	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	396	GLU	-1	-0.803	-0.907	49.100	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	397	MET	0	-0.071	-0.029	49.847	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	398	LEU	0	-0.044	-0.018	46.051	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	399	TYR	0	0.008	-0.042	50.664	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	400	MET	0	-0.039	-0.013	53.867	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	401	ARG	1	0.845	0.929	50.716	0.013	0.013	0.000	0.000	0.000	0.000
376	A	402	LEU	0	-0.017	-0.009	52.755	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	403	ASP	-1	-0.893	-0.953	55.014	-0.013	-0.013	0.000	0.000	0.000	0.000
378	A	404	THR	0	-0.036	-0.019	55.903	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	405	MET	0	-0.037	0.002	48.248	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	406	ASN	0	0.020	0.007	49.764	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	407	THR	0	0.015	-0.036	50.546	0.000	0.000	0.000	0.000	0.000	0.000
382	A	408	THR	0	-0.010	0.003	45.661	0.000	0.000	0.000	0.000	0.000	0.000
383	A	409	CYS	0	-0.050	0.009	45.688	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	410	VAL	0	0.042	0.020	47.355	0.001	0.001	0.000	0.000	0.000	0.000
385	A	411	ASP	-1	-0.750	-0.847	47.838	-0.023	-0.023	0.000	0.000	0.000	0.000
386	A	412	ARG	1	0.783	0.882	42.083	0.038	0.038	0.000	0.000	0.000	0.000
387	A	413	PHE	0	0.038	0.030	45.191	0.001	0.001	0.000	0.000	0.000	0.000
388	A	414	ILE	0	0.030	0.020	47.209	0.002	0.002	0.000	0.000	0.000	0.000
389	A	415	ASN	0	-0.059	-0.022	44.738	0.002	0.002	0.000	0.000	0.000	0.000
390	A	416	TRP	0	0.024	0.017	41.124	0.001	0.001	0.000	0.000	0.000	0.000
391	A	417	PHE	0	0.025	0.017	44.265	0.002	0.002	0.000	0.000	0.000	0.000
392	A	418	SER	0	0.002	-0.026	47.267	0.002	0.002	0.000	0.000	0.000	0.000
393	A	419	HIS	0	0.002	0.005	39.475	0.003	0.003	0.000	0.000	0.000	0.000
394	A	420	HIS	0	0.038	0.023	42.965	0.001	0.001	0.000	0.000	0.000	0.000
395	A	421	LEU	0	0.025	0.011	44.479	0.002	0.002	0.000	0.000	0.000	0.000
396	A	422	SER	0	-0.093	-0.050	45.278	0.002	0.002	0.000	0.000	0.000	0.000
397	A	423	ASN	0	-0.077	-0.050	41.309	0.003	0.003	0.000	0.000	0.000	0.000
398	A	424	PHE	0	-0.020	-0.002	42.135	0.003	0.003	0.000	0.000	0.000	0.000
399	A	425	GLN	0	-0.048	-0.023	46.967	0.000	0.000	0.000	0.000	0.000	0.000
400	A	426	PHE	0	0.014	0.000	49.601	0.000	0.000	0.000	0.000	0.000	0.000
401	A	427	ARG	1	0.920	0.966	51.010	-0.007	-0.007	0.000	0.000	0.000	0.000
402	A	428	TRP	0	0.041	0.002	50.023	0.000	0.000	0.000	0.000	0.000	0.000
403	A	429	SER	0	0.016	0.006	54.066	0.000	0.000	0.000	0.000	0.000	0.000
404	A	430	TRP	0	-0.017	-0.021	54.003	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	431	GLU	-1	-0.859	-0.937	58.651	0.000	0.000	0.000	0.000	0.000	0.000
406	A	432	ASP	-1	-0.844	-0.878	57.280	0.000	0.000	0.000	0.000	0.000	0.000
407	A	433	TRP	0	-0.084	-0.052	52.377	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	434	SER	0	-0.011	-0.039	60.034	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	435	ASP	-1	-0.785	-0.857	61.458	-0.007	-0.007	0.000	0.000	0.000	0.000
410	A	436	CYS	0	-0.068	-0.040	61.133	0.000	0.000	0.000	0.000	0.000	0.000
411	A	437	LEU	0	-0.015	-0.007	63.290	0.000	0.000	0.000	0.000	0.000	0.000
412	A	438	SER	0	-0.049	-0.011	66.257	0.000	0.000	0.000	0.000	0.000	0.000
413	A	439	GLN	0	-0.049	-0.020	62.391	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	440	ASP	-1	-0.833	-0.904	66.648	-0.011	-0.011	0.000	0.000	0.000	0.000
415	A	441	PRO	0	0.053	0.014	64.994	0.000	0.000	0.000	0.000	0.000	0.000
416	A	442	GLU	-1	-0.910	-0.958	62.880	-0.014	-0.014	0.000	0.000	0.000	0.000
417	A	443	SER	0	-0.031	-0.020	61.455	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	444	PRO	0	-0.003	-0.013	56.729	0.000	0.000	0.000	0.000	0.000	0.000
419	A	445	LYS	1	0.866	0.957	57.325	0.009	0.009	0.000	0.000	0.000	0.000
420	A	446	PRO	0	0.010	0.019	58.505	0.000	0.000	0.000	0.000	0.000	0.000
421	A	447	LYS	1	0.804	0.881	56.543	0.016	0.016	0.000	0.000	0.000	0.000
422	A	448	PHE	0	0.013	-0.002	50.659	0.000	0.000	0.000	0.000	0.000	0.000
423	A	449	VAL	0	0.033	0.012	55.144	0.000	0.000	0.000	0.000	0.000	0.000
424	A	450	ARG	1	0.875	0.939	56.953	0.011	0.011	0.000	0.000	0.000	0.000
425	A	451	GLU	-1	-0.812	-0.893	54.083	-0.016	-0.016	0.000	0.000	0.000	0.000
426	A	452	VAL	0	-0.005	-0.003	51.329	0.000	0.000	0.000	0.000	0.000	0.000
427	A	453	LEU	0	0.048	0.032	53.060	0.001	0.001	0.000	0.000	0.000	0.000
428	A	454	GLU	-1	-0.795	-0.894	54.883	-0.013	-0.013	0.000	0.000	0.000	0.000
429	A	455	LYS	1	0.765	0.855	47.743	0.019	0.019	0.000	0.000	0.000	0.000
430	A	456	CYS	0	-0.034	-0.024	50.751	0.000	0.000	0.000	0.000	0.000	0.000
431	A	457	MET	0	-0.020	0.016	52.106	0.001	0.001	0.000	0.000	0.000	0.000
432	A	458	ARG	1	0.700	0.833	50.239	0.016	0.016	0.000	0.000	0.000	0.000
433	A	459	LEU	0	-0.045	-0.012	46.106	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	460	SER	0	-0.030	-0.015	49.592	0.002	0.002	0.000	0.000	0.000	0.000
435	A	461	TYR	0	-0.005	-0.003	52.530	0.000	0.000	0.000	0.000	0.000	0.000
436	A	462	HIS	0	0.028	0.001	56.275	0.001	0.001	0.000	0.000	0.000	0.000
437	A	463	GLN	0	-0.021	-0.014	59.312	0.000	0.000	0.000	0.000	0.000	0.000
438	A	464	ARG	1	0.877	0.938	52.622	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	465	ILE	0	-0.029	-0.022	53.581	0.000	0.000	0.000	0.000	0.000	0.000
440	A	466	LEU	0	0.014	0.003	57.605	0.000	0.000	0.000	0.000	0.000	0.000
441	A	467	ASP	-1	-0.860	-0.921	60.051	0.002	0.002	0.000	0.000	0.000	0.000
442	A	468	ILE	0	-0.117	-0.050	54.586	0.001	0.001	0.000	0.000	0.000	0.000
443	A	469	VAL	0	-0.010	0.004	58.138	0.000	0.000	0.000	0.000	0.000	0.000
444	A	470	PRO	0	0.046	0.028	60.571	0.000	0.000	0.000	0.000	0.000	0.000
445	A	471	PRO	0	0.036	0.007	63.789	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	472	THR	0	-0.012	0.004	66.071	0.000	0.000	0.000	0.000	0.000	0.000
447	A	473	PHE	0	0.072	0.019	60.916	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	474	SER	0	-0.003	-0.008	63.277	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	475	ALA	0	-0.017	-0.011	64.853	0.000	0.000	0.000	0.000	0.000	0.000
450	A	476	LEU	0	-0.052	-0.021	61.200	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	477	CYS	0	-0.015	0.014	60.246	0.000	0.000	0.000	0.000	0.000	0.000
452	A	478	PRO	0	-0.023	-0.007	57.523	0.000	0.000	0.000	0.000	0.000	0.000
453	A	479	SER	0	0.038	0.006	60.554	0.001	0.001	0.000	0.000	0.000	0.000
454	A	480	ASN	0	0.040	0.008	61.423	0.000	0.000	0.000	0.000	0.000	0.000
455	A	481	PRO	0	-0.013	0.005	58.335	0.000	0.000	0.000	0.000	0.000	0.000
456	A	482	THR	0	-0.033	-0.035	60.995	0.000	0.000	0.000	0.000	0.000	0.000
457	A	483	CYS	0	-0.041	0.006	63.704	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	484	ILE	0	-0.003	0.005	64.640	0.001	0.001	0.000	0.000	0.000	0.000
459	A	485	TYR	0	0.013	-0.014	67.799	0.000	0.000	0.000	0.000	0.000	0.000
460	A	486	LYS	1	0.795	0.860	70.139	0.011	0.011	0.000	0.000	0.000	0.000
461	A	487	TYR	0	-0.039	-0.030	72.397	0.000	0.000	0.000	0.000	0.000	0.000
462	A	488	GLY	0	0.039	0.022	73.741	0.000	0.000	0.000	0.000	0.000	0.000
463	A	489	ASP	-1	-0.943	-0.955	74.478	-0.004	-0.004	0.000	0.000	0.000	0.000
464	A	490	GLU	-1	-1.008	-1.004	75.547	-0.005	-0.005	0.000	0.000	0.000	0.000
465	A	491	SER	0	-0.032	-0.018	76.665	0.000	0.000	0.000	0.000	0.000	0.000
466	A	492	SER	0	0.021	-0.004	78.708	0.000	0.000	0.000	0.000	0.000	0.000
467	A	493	ASN	0	0.019	-0.012	81.113	0.000	0.000	0.000	0.000	0.000	0.000
468	A	494	SER	0	0.006	0.010	82.683	0.000	0.000	0.000	0.000	0.000	0.000
469	A	495	LEU	0	-0.031	0.008	76.987	0.000	0.000	0.000	0.000	0.000	0.000
470	A	496	PRO	0	0.037	0.003	78.031	0.000	0.000	0.000	0.000	0.000	0.000
471	A	497	GLY	0	0.052	0.025	77.136	0.000	0.000	0.000	0.000	0.000	0.000
472	A	498	HIS	0	0.009	0.017	77.197	0.000	0.000	0.000	0.000	0.000	0.000
473	A	499	SER	0	0.043	0.011	77.738	0.000	0.000	0.000	0.000	0.000	0.000
474	A	500	VAL	0	0.051	0.030	74.852	0.000	0.000	0.000	0.000	0.000	0.000
475	A	501	ALA	0	0.012	0.012	73.449	0.000	0.000	0.000	0.000	0.000	0.000
476	A	502	LEU	0	0.030	0.012	73.420	0.000	0.000	0.000	0.000	0.000	0.000
477	A	503	CYS	0	-0.039	-0.026	75.196	0.000	0.000	0.000	0.000	0.000	0.000
478	A	504	LEU	0	0.020	0.005	70.363	0.000	0.000	0.000	0.000	0.000	0.000
479	A	505	ALA	0	0.009	0.009	70.681	0.000	0.000	0.000	0.000	0.000	0.000
480	A	506	VAL	0	-0.018	-0.014	71.105	0.000	0.000	0.000	0.000	0.000	0.000
481	A	507	ALA	0	0.033	0.031	71.508	0.000	0.000	0.000	0.000	0.000	0.000
482	A	508	PHE	0	0.015	-0.013	65.895	0.000	0.000	0.000	0.000	0.000	0.000
483	A	509	LYS	1	0.895	0.955	67.107	0.005	0.005	0.000	0.000	0.000	0.000
484	A	510	SER	0	-0.046	-0.028	68.688	0.001	0.001	0.000	0.000	0.000	0.000
485	A	511	LYS	1	0.864	0.932	62.817	0.005	0.005	0.000	0.000	0.000	0.000
486	A	512	ALA	0	0.045	0.039	66.320	0.000	0.000	0.000	0.000	0.000	0.000
487	A	513	THR	0	-0.042	-0.065	66.009	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	514	ASN	0	0.007	-0.034	61.959	0.001	0.001	0.000	0.000	0.000	0.000
489	A	515	ASP	-1	-0.880	-0.928	66.411	-0.012	-0.012	0.000	0.000	0.000	0.000
490	A	516	GLU	-1	-0.830	-0.885	69.699	-0.008	-0.008	0.000	0.000	0.000	0.000
491	A	517	ILE	0	-0.016	0.000	67.345	0.000	0.000	0.000	0.000	0.000	0.000
492	A	518	PHE	0	0.037	0.005	65.694	0.000	0.000	0.000	0.000	0.000	0.000
493	A	519	SER	0	-0.059	-0.039	70.866	0.000	0.000	0.000	0.000	0.000	0.000
494	A	520	ILE	0	0.013	0.017	73.056	0.000	0.000	0.000	0.000	0.000	0.000
495	A	521	LEU	0	0.003	0.009	69.319	0.000	0.000	0.000	0.000	0.000	0.000
496	A	522	LYS	1	0.883	0.944	73.862	0.010	0.010	0.000	0.000	0.000	0.000
497	A	523	ASP	-1	-0.904	-0.930	76.612	-0.009	-0.009	0.000	0.000	0.000	0.000
498	A	524	VAL	0	-0.059	-0.040	75.408	0.000	0.000	0.000	0.000	0.000	0.000
499	A	525	PRO	0	0.021	0.022	78.405	0.000	0.000	0.000	0.000	0.000	0.000
500	A	526	ASN	0	0.034	0.010	75.176	0.000	0.000	0.000	0.000	0.000	0.000
501	A	539	PHE	0	0.043	0.024	68.939	0.000	0.000	0.000	0.000	0.000	0.000
502	A	540	ASN	0	-0.019	-0.024	70.825	0.001	0.001	0.000	0.000	0.000	0.000
503	A	541	PRO	0	0.055	0.036	70.764	0.000	0.000	0.000	0.000	0.000	0.000
504	A	542	LEU	0	0.023	0.018	71.477	0.000	0.000	0.000	0.000	0.000	0.000
505	A	543	LYS	1	0.822	0.897	71.712	0.012	0.012	0.000	0.000	0.000	0.000
506	A	544	ILE	0	0.000	0.011	66.482	0.000	0.000	0.000	0.000	0.000	0.000
507	A	545	GLU	-1	-0.838	-0.898	68.400	-0.011	-0.011	0.000	0.000	0.000	0.000
508	A	546	VAL	0	-0.006	-0.010	69.996	0.000	0.000	0.000	0.000	0.000	0.000
509	A	547	PHE	0	0.004	0.003	63.681	0.001	0.001	0.000	0.000	0.000	0.000
510	A	548	VAL	0	-0.018	-0.017	63.693	0.000	0.000	0.000	0.000	0.000	0.000
511	A	549	GLN	0	0.055	0.024	65.560	0.001	0.001	0.000	0.000	0.000	0.000
512	A	550	THR	0	0.007	0.018	67.370	0.000	0.000	0.000	0.000	0.000	0.000
513	A	551	LEU	0	-0.034	0.001	62.227	0.001	0.001	0.000	0.000	0.000	0.000
514	A	552	LEU	0	-0.029	-0.021	60.314	0.000	0.000	0.000	0.000	0.000	0.000
515	A	553	HIS	0	0.068	0.031	62.942	0.000	0.000	0.000	0.000	0.000	0.000
516	A	554	LEU	0	-0.082	-0.037	65.022	0.001	0.001	0.000	0.000	0.000	0.000
517	A	555	ALA	0	-0.047	-0.014	59.907	0.001	0.001	0.000	0.000	0.000	0.000
518	A	556	ALA	0	0.014	0.005	59.730	0.000	0.000	0.000	0.000	0.000	0.000
519	A	557	LYS	1	0.853	0.933	58.473	0.003	0.003	0.000	0.000	0.000	0.000
520	A	558	SER	0	0.015	-0.009	54.582	0.000	0.000	0.000	0.000	0.000	0.000
521	A	559	PHE	0	0.090	0.037	50.622	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	560	SER	0	0.031	0.017	50.993	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	561	HIS	0	0.017	0.030	53.120	0.001	0.001	0.000	0.000	0.000	0.000
524	A	562	SER	0	0.060	0.037	56.190	0.000	0.000	0.000	0.000	0.000	0.000
525	A	563	PHE	0	-0.012	-0.022	49.422	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	564	SER	0	-0.024	-0.025	54.316	0.000	0.000	0.000	0.000	0.000	0.000
527	A	565	ALA	0	0.003	0.009	55.820	0.000	0.000	0.000	0.000	0.000	0.000
528	A	566	LEU	0	-0.015	-0.016	55.239	0.000	0.000	0.000	0.000	0.000	0.000
529	A	567	ALA	0	-0.019	-0.012	54.196	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	568	LYS	1	0.834	0.930	56.153	0.009	0.009	0.000	0.000	0.000	0.000
531	A	569	PHE	0	0.046	0.014	59.247	0.000	0.000	0.000	0.000	0.000	0.000
532	A	570	HIS	0	-0.032	-0.015	55.664	0.000	0.000	0.000	0.000	0.000	0.000
533	A	571	GLU	-1	-0.812	-0.895	59.389	-0.016	-0.016	0.000	0.000	0.000	0.000
534	A	572	VAL	0	-0.004	0.014	61.953	0.000	0.000	0.000	0.000	0.000	0.000
535	A	573	PHE	0	-0.001	-0.014	60.500	0.000	0.000	0.000	0.000	0.000	0.000
536	A	574	LYS	1	0.844	0.918	56.735	0.023	0.023	0.000	0.000	0.000	0.000
537	A	575	THR	0	0.009	0.003	61.400	0.000	0.000	0.000	0.000	0.000	0.000
538	A	576	LEU	0	-0.057	-0.035	65.114	0.000	0.000	0.000	0.000	0.000	0.000
539	A	577	ALA	0	-0.057	-0.030	61.928	0.000	0.000	0.000	0.000	0.000	0.000
540	A	578	GLU	-1	-0.937	-0.950	62.374	-0.021	-0.021	0.000	0.000	0.000	0.000
541	A	579	SER	0	-0.031	-0.043	63.290	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	580	ASP	-1	-0.819	-0.918	61.836	-0.024	-0.024	0.000	0.000	0.000	0.000
543	A	581	GLU	-1	-0.862	-0.914	63.889	-0.018	-0.018	0.000	0.000	0.000	0.000
544	A	582	GLY	0	0.028	0.013	66.025	0.001	0.001	0.000	0.000	0.000	0.000
545	A	583	LYS	1	0.806	0.896	59.368	0.025	0.025	0.000	0.000	0.000	0.000
546	A	584	LEU	0	-0.014	-0.007	62.117	0.000	0.000	0.000	0.000	0.000	0.000
547	A	585	HIS	0	0.018	0.007	63.819	0.000	0.000	0.000	0.000	0.000	0.000
548	A	586	VAL	0	0.010	0.004	61.367	0.001	0.001	0.000	0.000	0.000	0.000
549	A	587	LEU	0	-0.029	-0.011	57.847	0.001	0.001	0.000	0.000	0.000	0.000
550	A	588	ARG	1	0.855	0.903	61.837	0.016	0.016	0.000	0.000	0.000	0.000
551	A	589	VAL	0	0.014	0.009	65.088	0.001	0.001	0.000	0.000	0.000	0.000
552	A	590	MET	0	-0.049	-0.015	58.643	0.001	0.001	0.000	0.000	0.000	0.000
553	A	591	PHE	0	-0.024	-0.026	60.705	0.001	0.001	0.000	0.000	0.000	0.000
554	A	592	GLU	-1	-0.896	-0.935	63.052	-0.011	-0.011	0.000	0.000	0.000	0.000
555	A	593	VAL	0	-0.027	-0.004	63.791	0.001	0.001	0.000	0.000	0.000	0.000
556	A	594	TRP	0	0.032	-0.006	60.228	0.001	0.001	0.000	0.000	0.000	0.000
557	A	595	ARG	1	0.891	0.955	61.051	0.012	0.012	0.000	0.000	0.000	0.000
558	A	596	ASN	0	-0.010	0.005	61.992	0.000	0.000	0.000	0.000	0.000	0.000
559	A	597	HIS	0	-0.029	-0.019	55.045	0.000	0.000	0.000	0.000	0.000	0.000
560	A	598	PRO	0	0.042	0.014	55.354	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	599	GLN	0	-0.012	-0.001	49.448	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	600	MET	0	-0.003	0.010	52.992	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	601	ILE	0	0.037	0.022	55.247	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	602	ALA	0	0.008	0.003	51.051	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	603	VAL	0	-0.063	-0.030	49.396	-0.002	-0.002	0.000	0.000	0.000	0.000
566	A	604	LEU	0	0.008	0.004	51.625	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	605	VAL	0	0.077	0.033	53.250	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	606	ASP	-1	-0.805	-0.858	47.520	-0.029	-0.029	0.000	0.000	0.000	0.000
569	A	607	LYS	1	0.878	0.928	47.902	0.021	0.021	0.000	0.000	0.000	0.000
570	A	608	MET	0	0.009	0.024	51.770	0.000	0.000	0.000	0.000	0.000	0.000
571	A	609	ILE	0	0.024	0.018	49.849	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	610	ARG	1	0.794	0.866	43.310	0.031	0.031	0.000	0.000	0.000	0.000
573	A	611	THR	0	-0.033	-0.024	49.804	0.000	0.000	0.000	0.000	0.000	0.000
574	A	612	GLN	0	0.026	0.013	51.525	0.002	0.002	0.000	0.000	0.000	0.000
575	A	613	ILE	0	-0.012	0.016	54.650	0.001	0.001	0.000	0.000	0.000	0.000
576	A	614	VAL	0	-0.006	-0.003	55.472	0.001	0.001	0.000	0.000	0.000	0.000
577	A	615	ASP	-1	-0.772	-0.878	54.291	-0.028	-0.028	0.000	0.000	0.000	0.000
578	A	616	CYS	0	-0.045	-0.047	51.471	0.001	0.001	0.000	0.000	0.000	0.000
579	A	617	ALA	0	0.074	0.040	53.539	0.000	0.000	0.000	0.000	0.000	0.000
580	A	618	ALA	0	0.009	0.012	56.690	0.001	0.001	0.000	0.000	0.000	0.000
581	A	619	VAL	0	-0.019	-0.017	54.120	0.001	0.001	0.000	0.000	0.000	0.000
582	A	620	ALA	0	0.006	-0.003	55.033	0.001	0.001	0.000	0.000	0.000	0.000
583	A	621	ASN	0	-0.026	-0.027	56.735	0.001	0.001	0.000	0.000	0.000	0.000
584	A	622	TRP	0	0.016	0.006	56.515	0.001	0.001	0.000	0.000	0.000	0.000
585	A	623	ILE	0	-0.037	-0.007	55.451	0.001	0.001	0.000	0.000	0.000	0.000
586	A	624	PHE	0	-0.010	-0.002	56.578	0.000	0.000	0.000	0.000	0.000	0.000
587	A	625	SER	0	0.002	0.005	61.541	0.001	0.001	0.000	0.000	0.000	0.000
588	A	626	SER	0	-0.008	-0.013	64.590	0.000	0.000	0.000	0.000	0.000	0.000
589	A	627	GLU	-1	-0.804	-0.889	65.687	-0.016	-0.016	0.000	0.000	0.000	0.000
590	A	628	LEU	0	0.035	0.011	59.598	0.001	0.001	0.000	0.000	0.000	0.000
591	A	629	SER	0	-0.009	-0.013	63.194	0.000	0.000	0.000	0.000	0.000	0.000
592	A	630	ARG	1	0.926	0.959	65.149	0.012	0.012	0.000	0.000	0.000	0.000
593	A	631	ASP	-1	-0.830	-0.905	61.015	-0.013	-0.013	0.000	0.000	0.000	0.000
594	A	632	PHE	0	-0.019	0.003	59.576	0.000	0.000	0.000	0.000	0.000	0.000
595	A	633	THR	0	0.061	0.030	58.487	-0.001	-0.001	0.000	0.000	0.000	0.000
596	A	634	ARG	1	0.820	0.919	57.065	0.013	0.013	0.000	0.000	0.000	0.000
597	A	635	LEU	0	0.016	0.000	50.324	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	636	PHE	0	-0.016	-0.017	52.666	-0.002	-0.002	0.000	0.000	0.000	0.000
599	A	637	VAL	0	0.012	0.030	53.488	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	638	TRP	0	0.050	0.007	51.770	-0.002	-0.002	0.000	0.000	0.000	0.000
601	A	639	GLU	-1	-0.800	-0.874	48.543	-0.022	-0.022	0.000	0.000	0.000	0.000
602	A	640	ILE	0	-0.013	0.000	49.083	-0.002	-0.002	0.000	0.000	0.000	0.000
603	A	641	LEU	0	0.040	0.039	50.911	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	642	HIS	0	0.068	0.017	46.494	-0.003	-0.003	0.000	0.000	0.000	0.000
605	A	643	SER	0	-0.070	-0.034	46.173	-0.003	-0.003	0.000	0.000	0.000	0.000
606	A	644	THR	0	-0.032	-0.019	46.935	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	645	ILE	0	0.035	0.025	46.122	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	646	ARG	1	0.892	0.937	41.797	0.034	0.034	0.000	0.000	0.000	0.000
609	A	647	LYS	1	0.769	0.890	43.013	0.028	0.028	0.000	0.000	0.000	0.000
610	A	648	MET	0	0.001	0.031	44.679	-0.001	-0.001	0.000	0.000	0.000	0.000
611	A	649	ASN	0	0.066	0.024	42.114	-0.002	-0.002	0.000	0.000	0.000	0.000
612	A	650	LYS	1	0.923	0.958	37.643	0.051	0.051	0.000	0.000	0.000	0.000
613	A	651	HIS	0	-0.019	0.002	41.107	-0.003	-0.003	0.000	0.000	0.000	0.000
614	A	652	VAL	0	0.029	0.020	42.507	-0.001	-0.001	0.000	0.000	0.000	0.000
615	A	653	LEU	0	0.013	0.010	37.279	-0.002	-0.002	0.000	0.000	0.000	0.000
616	A	654	LYS	1	0.829	0.907	38.514	0.046	0.046	0.000	0.000	0.000	0.000
617	A	655	ILE	0	-0.013	-0.012	39.561	-0.001	-0.001	0.000	0.000	0.000	0.000
618	A	656	GLN	0	0.016	-0.013	39.415	-0.003	-0.003	0.000	0.000	0.000	0.000
619	A	657	LYS	1	0.835	0.910	32.402	0.080	0.080	0.000	0.000	0.000	0.000
620	A	658	GLU	-1	-0.840	-0.900	37.026	-0.052	-0.052	0.000	0.000	0.000	0.000
621	A	659	LEU	0	-0.015	-0.004	39.403	0.000	0.000	0.000	0.000	0.000	0.000
622	A	660	GLU	-1	-0.935	-0.963	33.979	-0.101	-0.101	0.000	0.000	0.000	0.000
623	A	661	GLU	-1	-0.796	-0.892	33.324	-0.083	-0.083	0.000	0.000	0.000	0.000
624	A	662	ALA	0	-0.059	-0.034	35.886	0.000	0.000	0.000	0.000	0.000	0.000
625	A	663	LYS	1	0.933	0.978	36.985	0.086	0.086	0.000	0.000	0.000	0.000
626	A	664	GLU	-1	-0.955	-0.962	30.917	-0.118	-0.118	0.000	0.000	0.000	0.000
627	A	665	LYS	1	0.851	0.930	35.260	0.066	0.066	0.000	0.000	0.000	0.000
628	A	690	GLU	-1	-0.864	-0.945	48.689	-0.043	-0.043	0.000	0.000	0.000	0.000
629	A	691	GLN	0	-0.038	-0.019	44.693	0.000	0.000	0.000	0.000	0.000	0.000
630	A	692	ILE	0	0.009	-0.006	41.215	0.000	0.000	0.000	0.000	0.000	0.000
631	A	693	GLU	-1	-0.902	-0.949	44.439	-0.047	-0.047	0.000	0.000	0.000	0.000
632	A	694	ARG	1	0.811	0.863	47.761	0.040	0.040	0.000	0.000	0.000	0.000
633	A	695	LEU	0	-0.034	-0.028	42.283	0.001	0.001	0.000	0.000	0.000	0.000
634	A	696	GLN	0	0.015	0.013	45.100	-0.001	-0.001	0.000	0.000	0.000	0.000
635	A	697	GLU	-1	-0.712	-0.820	46.813	-0.039	-0.039	0.000	0.000	0.000	0.000
636	A	698	LYS	1	0.836	0.935	44.723	0.048	0.048	0.000	0.000	0.000	0.000
637	A	699	VAL	0	0.002	0.010	43.105	0.000	0.000	0.000	0.000	0.000	0.000
638	A	700	GLU	-1	-0.910	-0.945	46.303	-0.047	-0.047	0.000	0.000	0.000	0.000
639	A	701	SER	0	-0.027	-0.022	49.491	0.001	0.001	0.000	0.000	0.000	0.000
640	A	702	ALA	0	0.022	0.013	46.833	0.001	0.001	0.000	0.000	0.000	0.000
641	A	703	GLN	0	0.035	0.005	44.758	-0.002	-0.002	0.000	0.000	0.000	0.000
642	A	704	SER	0	-0.037	-0.024	48.214	0.001	0.001	0.000	0.000	0.000	0.000
643	A	705	GLU	-1	-0.891	-0.938	50.690	-0.035	-0.035	0.000	0.000	0.000	0.000
644	A	706	GLN	0	0.011	-0.030	43.845	0.001	0.001	0.000	0.000	0.000	0.000
645	A	707	LYS	1	0.907	0.955	49.483	0.044	0.044	0.000	0.000	0.000	0.000
646	A	708	ASN	0	0.024	-0.004	51.286	0.001	0.001	0.000	0.000	0.000	0.000
647	A	709	LEU	0	-0.011	0.002	49.723	0.002	0.002	0.000	0.000	0.000	0.000
648	A	710	PHE	0	-0.010	-0.012	46.648	0.001	0.001	0.000	0.000	0.000	0.000
649	A	711	LEU	0	0.011	0.006	52.598	0.001	0.001	0.000	0.000	0.000	0.000
650	A	712	VAL	0	-0.005	0.007	55.892	0.001	0.001	0.000	0.000	0.000	0.000
651	A	713	ILE	0	-0.007	-0.008	52.478	0.001	0.001	0.000	0.000	0.000	0.000
652	A	714	PHE	0	0.016	-0.007	51.010	0.001	0.001	0.000	0.000	0.000	0.000
653	A	715	GLN	0	0.041	0.028	56.850	0.001	0.001	0.000	0.000	0.000	0.000
654	A	716	ARG	1	0.859	0.918	59.455	0.023	0.023	0.000	0.000	0.000	0.000
655	A	717	PHE	0	0.021	0.000	54.563	0.001	0.001	0.000	0.000	0.000	0.000
656	A	718	ILE	0	0.030	0.021	58.969	0.001	0.001	0.000	0.000	0.000	0.000
657	A	719	MET	0	-0.013	0.025	61.803	0.001	0.001	0.000	0.000	0.000	0.000
658	A	720	ILE	0	0.008	-0.003	61.059	0.001	0.001	0.000	0.000	0.000	0.000
659	A	721	LEU	0	-0.009	-0.007	59.227	0.001	0.001	0.000	0.000	0.000	0.000
660	A	722	THR	0	0.004	-0.017	63.915	0.001	0.001	0.000	0.000	0.000	0.000
661	A	723	GLU	-1	-0.889	-0.916	66.639	-0.017	-0.017	0.000	0.000	0.000	0.000
662	A	724	HIS	0	-0.044	-0.030	66.101	0.001	0.001	0.000	0.000	0.000	0.000
663	A	725	LEU	0	-0.021	-0.013	64.124	0.001	0.001	0.000	0.000	0.000	0.000
664	A	726	VAL	0	0.016	0.008	68.545	0.000	0.000	0.000	0.000	0.000	0.000
665	A	727	ARG	1	0.843	0.919	69.418	0.016	0.016	0.000	0.000	0.000	0.000
666	A	728	CYS	0	-0.061	-0.026	69.955	0.001	0.001	0.000	0.000	0.000	0.000
667	A	729	GLU	-1	-0.923	-0.949	72.310	-0.015	-0.015	0.000	0.000	0.000	0.000
668	A	730	THR	0	-0.025	-0.020	74.110	0.001	0.001	0.000	0.000	0.000	0.000
669	A	731	ASP	-1	-0.949	-0.975	75.553	-0.013	-0.013	0.000	0.000	0.000	0.000
670	A	732	GLY	0	-0.043	-0.004	76.417	0.000	0.000	0.000	0.000	0.000	0.000
671	A	733	THR	0	-0.078	-0.050	72.302	0.001	0.001	0.000	0.000	0.000	0.000
672	A	734	SER	0	-0.043	-0.033	68.747	-0.001	-0.001	0.000	0.000	0.000	0.000
673	A	735	VAL	0	0.057	0.018	65.077	0.000	0.000	0.000	0.000	0.000	0.000
674	A	736	LEU	0	-0.037	-0.004	62.606	0.000	0.000	0.000	0.000	0.000	0.000
675	A	737	THR	0	0.060	0.032	65.274	0.000	0.000	0.000	0.000	0.000	0.000
676	A	738	PRO	0	0.037	0.007	62.121	-0.001	-0.001	0.000	0.000	0.000	0.000
677	A	739	TRP	0	0.039	0.022	61.206	-0.001	-0.001	0.000	0.000	0.000	0.000
678	A	740	TYR	0	0.027	0.014	61.108	-0.001	-0.001	0.000	0.000	0.000	0.000
679	A	741	LYS	1	0.833	0.898	55.119	0.019	0.019	0.000	0.000	0.000	0.000
680	A	742	ASN	0	0.027	0.007	56.706	-0.001	-0.001	0.000	0.000	0.000	0.000
681	A	743	CYS	0	-0.067	-0.023	56.768	-0.002	-0.002	0.000	0.000	0.000	0.000
682	A	744	ILE	0	0.031	0.012	57.137	-0.001	-0.001	0.000	0.000	0.000	0.000
683	A	745	GLU	-1	-0.746	-0.842	53.256	-0.024	-0.024	0.000	0.000	0.000	0.000
684	A	746	ARG	1	0.747	0.850	50.836	0.022	0.022	0.000	0.000	0.000	0.000
685	A	747	LEU	0	0.008	0.018	52.760	-0.002	-0.002	0.000	0.000	0.000	0.000
686	A	748	GLN	0	0.029	0.014	49.442	-0.001	-0.001	0.000	0.000	0.000	0.000
687	A	749	GLN	0	-0.018	-0.008	47.929	-0.002	-0.002	0.000	0.000	0.000	0.000
688	A	750	ILE	0	-0.067	-0.025	47.883	-0.002	-0.002	0.000	0.000	0.000	0.000
689	A	751	PHE	0	0.038	0.008	47.711	-0.002	-0.002	0.000	0.000	0.000	0.000
690	A	752	LEU	0	0.016	0.008	45.117	-0.003	-0.003	0.000	0.000	0.000	0.000
691	A	753	GLN	0	-0.029	-0.008	43.265	-0.003	-0.003	0.000	0.000	0.000	0.000
692	A	754	HIS	0	-0.033	-0.034	42.537	-0.004	-0.004	0.000	0.000	0.000	0.000
693	A	755	HIS	0	0.004	0.005	39.625	-0.004	-0.004	0.000	0.000	0.000	0.000
694	A	756	GLN	0	0.058	0.022	37.979	0.001	0.001	0.000	0.000	0.000	0.000
695	A	757	ILE	0	-0.047	-0.010	41.327	-0.002	-0.002	0.000	0.000	0.000	0.000
696	A	758	ILE	0	-0.011	0.001	43.675	0.001	0.001	0.000	0.000	0.000	0.000
697	A	759	GLN	0	0.033	-0.002	41.175	0.003	0.003	0.000	0.000	0.000	0.000
698	A	760	GLN	0	-0.002	0.009	44.203	0.000	0.000	0.000	0.000	0.000	0.000
699	A	761	TYR	0	-0.034	-0.033	46.235	0.002	0.002	0.000	0.000	0.000	0.000
700	A	762	MET	0	-0.008	0.019	48.370	0.002	0.002	0.000	0.000	0.000	0.000
701	A	763	VAL	0	0.104	0.055	51.018	0.002	0.002	0.000	0.000	0.000	0.000
702	A	764	THR	0	-0.005	0.000	53.325	0.001	0.001	0.000	0.000	0.000	0.000
703	A	765	LEU	0	0.006	0.007	51.424	0.002	0.002	0.000	0.000	0.000	0.000
704	A	766	GLU	-1	-0.891	-0.948	55.069	-0.038	-0.038	0.000	0.000	0.000	0.000
705	A	767	ASN	0	-0.051	-0.039	56.845	0.002	0.002	0.000	0.000	0.000	0.000
706	A	768	LEU	0	-0.052	-0.020	58.468	0.001	0.001	0.000	0.000	0.000	0.000
707	A	769	LEU	0	-0.071	-0.031	57.034	0.001	0.001	0.000	0.000	0.000	0.000
708	A	770	PHE	0	-0.038	-0.033	55.674	0.001	0.001	0.000	0.000	0.000	0.000
709	A	771	THR	0	0.057	0.037	58.942	0.000	0.000	0.000	0.000	0.000	0.000
710	A	772	ALA	0	0.004	-0.021	61.544	0.000	0.000	0.000	0.000	0.000	0.000
711	A	773	GLU	-1	-0.909	-0.941	63.267	-0.024	-0.024	0.000	0.000	0.000	0.000
712	A	774	LEU	0	-0.092	-0.022	60.040	0.001	0.001	0.000	0.000	0.000	0.000
713	A	775	ASP	-1	-0.709	-0.845	63.833	-0.023	-0.023	0.000	0.000	0.000	0.000
714	A	776	PRO	0	0.030	0.007	62.268	-0.001	-0.001	0.000	0.000	0.000	0.000
715	A	777	HIS	1	0.805	0.871	60.913	0.021	0.021	0.000	0.000	0.000	0.000
716	A	778	ILE	0	0.012	0.012	59.152	-0.001	-0.001	0.000	0.000	0.000	0.000
717	A	779	LEU	0	-0.012	0.005	57.938	-0.002	-0.002	0.000	0.000	0.000	0.000
718	A	780	ALA	0	0.024	0.010	57.028	-0.002	-0.002	0.000	0.000	0.000	0.000
719	A	781	VAL	0	-0.014	0.000	53.055	-0.001	-0.001	0.000	0.000	0.000	0.000
720	A	782	PHE	0	-0.007	-0.001	52.647	-0.002	-0.002	0.000	0.000	0.000	0.000
721	A	783	GLN	0	0.006	-0.007	52.445	-0.002	-0.002	0.000	0.000	0.000	0.000
722	A	784	GLN	0	-0.002	-0.010	50.976	-0.002	-0.002	0.000	0.000	0.000	0.000
723	A	785	PHE	0	-0.010	-0.014	45.803	-0.002	-0.002	0.000	0.000	0.000	0.000
724	A	786	CYS	0	0.017	0.010	47.611	-0.003	-0.003	0.000	0.000	0.000	0.000
725	A	787	ALA	0	-0.010	-0.011	47.928	-0.003	-0.003	0.000	0.000	0.000	0.000
726	A	788	LEU	0	-0.035	-0.010	43.839	-0.001	-0.001	0.000	0.000	0.000	0.000
727	A	789	GLN	0	-0.058	-0.054	40.061	-0.006	-0.006	0.000	0.000	0.000	0.000
728	A	790	ALA	0	0.012	0.038	44.254	-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:27:THR)