FMO DATABASE

FMODB ID: GYN11

Calculation Name: 3VSK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VSK

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptHSide
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	633
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13259547.675162
FMO2-HF: Nuclear repulsion	13012020.923319
FMO2-HF: Total energy	-247526.751843
FMO2-MP2: Total energy	-248250.287408

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:46:ALA)

Summations of interaction energy for fragment #1(A:46:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.178	-4.605	12.116	-5.203	-6.485	-0.024

Interaction energy analysis for fragmet #1(A:46:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.001

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	48	GLY	0	0.059	0.045	3.818	-1.779	-0.360	-0.011	-0.657	-0.750	0.002
4	A	49	SER	0	-0.046	-0.068	6.070	0.403	0.403	0.000	0.000	0.000	0.000
5	A	50	HIS	0	0.025	0.049	9.513	-0.051	-0.051	0.000	0.000	0.000	0.000
6	A	51	TYR	0	0.018	-0.004	12.884	0.057	0.057	0.000	0.000	0.000	0.000
7	A	52	LYS	1	0.829	0.918	15.964	-0.114	-0.114	0.000	0.000	0.000	0.000
8	A	53	GLN	0	-0.003	-0.008	18.456	0.002	0.002	0.000	0.000	0.000	0.000
9	A	54	ILE	0	0.047	0.025	20.367	0.009	0.009	0.000	0.000	0.000	0.000
10	A	55	ILE	0	-0.026	0.001	22.763	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	56	LYS	1	0.912	0.953	25.831	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	57	ASN	0	-0.027	-0.014	28.259	0.002	0.002	0.000	0.000	0.000	0.000
13	A	58	ASP	-1	-0.886	-0.937	30.691	0.029	0.029	0.000	0.000	0.000	0.000
14	A	59	GLU	-1	-0.768	-0.903	30.688	0.024	0.024	0.000	0.000	0.000	0.000
15	A	60	ASN	0	-0.072	-0.021	26.968	0.007	0.007	0.000	0.000	0.000	0.000
16	A	61	ILE	0	0.029	0.017	22.783	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	62	THR	0	-0.017	0.001	20.991	0.010	0.010	0.000	0.000	0.000	0.000
18	A	63	VAL	0	-0.026	-0.018	16.820	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	64	ASN	0	0.017	0.007	16.917	0.027	0.027	0.000	0.000	0.000	0.000
20	A	65	GLU	-1	-0.804	-0.883	11.834	0.023	0.023	0.000	0.000	0.000	0.000
21	A	66	SER	0	-0.048	-0.016	13.447	0.055	0.055	0.000	0.000	0.000	0.000
22	A	67	VAL	0	0.002	0.001	8.642	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	68	PRO	0	-0.030	-0.008	6.754	0.011	0.011	0.000	0.000	0.000	0.000
24	A	69	ARG	1	0.839	0.896	9.843	0.050	0.050	0.000	0.000	0.000	0.000
25	A	70	GLY	0	0.011	0.022	10.841	0.000	0.000	0.000	0.000	0.000	0.000
26	A	71	ARG	1	0.767	0.860	9.832	-0.069	-0.069	0.000	0.000	0.000	0.000
27	A	72	ILE	0	0.015	0.017	13.137	0.037	0.037	0.000	0.000	0.000	0.000
28	A	73	LEU	0	0.006	0.006	13.374	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	74	ASP	-1	-0.689	-0.857	17.697	0.017	0.017	0.000	0.000	0.000	0.000
30	A	75	ARG	1	0.772	0.870	20.326	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	76	ASN	0	-0.145	-0.087	21.747	0.007	0.007	0.000	0.000	0.000	0.000
32	A	77	GLY	0	-0.015	-0.009	17.526	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	78	LYS	1	0.866	0.946	16.664	0.014	0.014	0.000	0.000	0.000	0.000
34	A	79	VAL	0	0.019	-0.004	13.212	0.019	0.019	0.000	0.000	0.000	0.000
35	A	80	LEU	0	-0.036	-0.023	16.200	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	81	VAL	0	-0.025	-0.010	16.004	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	82	ASP	-1	-0.803	-0.894	10.307	-0.201	-0.201	0.000	0.000	0.000	0.000
38	A	83	ASN	0	-0.061	-0.048	9.445	0.039	0.039	0.000	0.000	0.000	0.000
39	A	84	ALA	0	0.019	0.016	10.681	-0.068	-0.068	0.000	0.000	0.000	0.000
40	A	85	SER	0	0.005	0.006	9.476	0.037	0.037	0.000	0.000	0.000	0.000
41	A	86	LYS	1	0.832	0.919	11.536	0.124	0.124	0.000	0.000	0.000	0.000
42	A	87	MET	0	0.013	0.018	15.187	0.012	0.012	0.000	0.000	0.000	0.000
43	A	88	ALA	0	-0.007	-0.007	17.589	0.009	0.009	0.000	0.000	0.000	0.000
44	A	89	ILE	0	-0.022	-0.025	20.826	0.005	0.005	0.000	0.000	0.000	0.000
45	A	90	THR	0	0.040	0.011	23.984	0.003	0.003	0.000	0.000	0.000	0.000
46	A	91	TYR	0	-0.011	-0.010	27.138	0.000	0.000	0.000	0.000	0.000	0.000
47	A	92	THR	0	0.012	0.018	30.635	0.003	0.003	0.000	0.000	0.000	0.000
48	A	93	ARG	1	0.849	0.926	32.942	0.024	0.024	0.000	0.000	0.000	0.000
49	A	94	GLY	0	0.053	0.025	36.506	0.002	0.002	0.000	0.000	0.000	0.000
50	A	95	ARG	1	0.958	0.967	39.015	0.018	0.018	0.000	0.000	0.000	0.000
51	A	96	LYS	1	0.894	0.938	42.216	0.013	0.013	0.000	0.000	0.000	0.000
52	A	97	THR	0	0.012	0.023	38.969	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	98	THR	0	-0.036	-0.049	42.231	0.000	0.000	0.000	0.000	0.000	0.000
54	A	99	GLN	0	0.073	0.023	41.618	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	100	SER	0	0.000	-0.013	42.305	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	101	GLU	-1	-0.813	-0.857	40.221	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	102	MET	0	-0.013	-0.008	37.461	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	103	LEU	0	0.019	0.014	37.180	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	104	ASP	-1	-0.886	-0.937	38.092	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	105	THR	0	-0.046	-0.021	32.965	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	106	ALA	0	0.034	0.006	33.370	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	107	GLU	-1	-0.842	-0.900	33.528	-0.052	-0.052	0.000	0.000	0.000	0.000
63	A	108	LYS	1	0.867	0.960	29.888	0.065	0.065	0.000	0.000	0.000	0.000
64	A	109	LEU	0	0.027	-0.009	27.330	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	110	SER	0	-0.054	-0.045	29.122	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	111	LYS	1	0.797	0.894	30.124	0.052	0.052	0.000	0.000	0.000	0.000
67	A	112	LEU	0	-0.055	-0.008	25.813	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	113	ILE	0	0.002	0.013	23.471	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	114	LYS	1	0.978	0.993	24.161	0.124	0.124	0.000	0.000	0.000	0.000
70	A	115	MET	0	-0.009	-0.010	25.851	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	116	ASP	-1	-0.815	-0.927	27.306	-0.071	-0.071	0.000	0.000	0.000	0.000
72	A	117	THR	0	-0.049	-0.029	29.075	0.004	0.004	0.000	0.000	0.000	0.000
73	A	118	LYS	1	0.939	0.968	30.942	0.057	0.057	0.000	0.000	0.000	0.000
74	A	119	LYS	1	0.851	0.921	29.044	0.058	0.058	0.000	0.000	0.000	0.000
75	A	120	ILE	0	-0.069	-0.012	33.910	0.004	0.004	0.000	0.000	0.000	0.000
76	A	121	THR	0	-0.016	-0.035	36.920	0.001	0.001	0.000	0.000	0.000	0.000
77	A	122	GLU	-1	-0.852	-0.938	40.166	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	123	ARG	1	0.915	0.925	43.377	0.022	0.022	0.000	0.000	0.000	0.000
79	A	124	ASP	-1	-0.685	-0.796	38.513	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	125	LYS	1	0.936	0.988	40.261	0.036	0.036	0.000	0.000	0.000	0.000
81	A	126	LYS	1	0.823	0.908	43.160	0.024	0.024	0.000	0.000	0.000	0.000
82	A	127	ASP	-1	-0.819	-0.889	44.235	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	128	PHE	0	0.020	-0.006	39.426	0.000	0.000	0.000	0.000	0.000	0.000
84	A	129	TRP	0	0.048	0.020	43.904	0.001	0.001	0.000	0.000	0.000	0.000
85	A	130	ILE	0	-0.045	-0.023	46.674	0.001	0.001	0.000	0.000	0.000	0.000
86	A	131	GLN	0	-0.050	-0.026	42.118	0.002	0.002	0.000	0.000	0.000	0.000
87	A	132	LEU	0	0.007	0.015	42.455	0.000	0.000	0.000	0.000	0.000	0.000
88	A	133	HIS	0	-0.063	-0.029	46.546	0.000	0.000	0.000	0.000	0.000	0.000
89	A	134	PRO	0	0.091	0.039	49.741	0.001	0.001	0.000	0.000	0.000	0.000
90	A	135	LYS	1	0.914	0.945	52.449	0.024	0.024	0.000	0.000	0.000	0.000
91	A	136	LYS	1	0.898	0.952	50.007	0.030	0.030	0.000	0.000	0.000	0.000
92	A	137	ALA	0	0.024	0.019	52.527	0.001	0.001	0.000	0.000	0.000	0.000
93	A	138	LYS	1	0.997	0.992	54.651	0.020	0.020	0.000	0.000	0.000	0.000
94	A	139	ALA	0	-0.031	-0.003	57.648	0.001	0.001	0.000	0.000	0.000	0.000
95	A	140	MET	0	-0.015	0.005	54.306	0.000	0.000	0.000	0.000	0.000	0.000
96	A	141	MET	0	-0.060	-0.012	57.685	0.001	0.001	0.000	0.000	0.000	0.000
97	A	142	THR	0	0.032	0.016	60.878	0.000	0.000	0.000	0.000	0.000	0.000
98	A	143	LYS	1	0.944	0.974	63.970	0.013	0.013	0.000	0.000	0.000	0.000
99	A	144	GLU	-1	-0.761	-0.906	61.354	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	145	GLN	0	0.001	0.022	59.595	0.000	0.000	0.000	0.000	0.000	0.000
101	A	146	ALA	0	0.003	0.005	63.080	0.000	0.000	0.000	0.000	0.000	0.000
102	A	147	MET	0	0.012	0.001	65.570	0.000	0.000	0.000	0.000	0.000	0.000
103	A	148	LEU	0	-0.034	-0.012	59.622	0.000	0.000	0.000	0.000	0.000	0.000
104	A	149	ALA	0	-0.050	-0.025	63.773	0.000	0.000	0.000	0.000	0.000	0.000
105	A	150	ASP	-1	-0.875	-0.884	65.956	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	151	GLY	0	0.016	0.004	67.704	0.000	0.000	0.000	0.000	0.000	0.000
107	A	152	SER	0	-0.103	-0.085	67.963	0.000	0.000	0.000	0.000	0.000	0.000
108	A	153	ILE	0	-0.086	-0.013	61.989	0.000	0.000	0.000	0.000	0.000	0.000
109	A	154	LYS	1	0.963	0.961	60.561	0.009	0.009	0.000	0.000	0.000	0.000
110	A	155	GLN	0	0.022	-0.012	55.207	0.000	0.000	0.000	0.000	0.000	0.000
111	A	156	ASP	-1	-0.811	-0.890	55.728	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	157	GLN	0	0.025	0.010	56.620	0.000	0.000	0.000	0.000	0.000	0.000
113	A	158	TYR	0	-0.003	-0.011	56.223	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	159	ASP	-1	-0.809	-0.927	52.790	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	160	LYS	1	0.820	0.904	53.832	0.012	0.012	0.000	0.000	0.000	0.000
116	A	161	GLN	0	-0.019	-0.003	55.283	0.000	0.000	0.000	0.000	0.000	0.000
117	A	162	LEU	0	0.010	0.009	53.260	0.000	0.000	0.000	0.000	0.000	0.000
118	A	163	LEU	0	-0.001	-0.007	49.041	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	164	SER	0	-0.108	-0.049	52.397	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	165	LYS	1	0.835	0.907	54.970	0.016	0.016	0.000	0.000	0.000	0.000
121	A	166	ILE	0	-0.006	0.019	49.498	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	167	ARG	1	0.973	0.958	51.308	0.022	0.022	0.000	0.000	0.000	0.000
123	A	168	LYS	1	0.937	0.955	50.031	0.024	0.024	0.000	0.000	0.000	0.000
124	A	169	SER	0	0.054	0.036	49.964	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	170	GLN	0	0.004	0.006	45.378	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	171	LEU	0	-0.014	-0.025	44.658	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	172	ASP	-1	-0.849	-0.918	44.863	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	173	GLU	-1	-0.844	-0.940	42.104	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	174	LEU	0	-0.040	-0.035	40.185	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	175	SER	0	-0.031	-0.026	39.967	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	176	SER	0	-0.005	0.006	35.424	0.000	0.000	0.000	0.000	0.000	0.000
132	A	177	LYS	1	0.940	0.961	35.412	0.049	0.049	0.000	0.000	0.000	0.000
133	A	178	ASP	-1	-0.807	-0.882	36.155	-0.045	-0.045	0.000	0.000	0.000	0.000
134	A	179	LEU	0	-0.020	-0.016	35.945	0.000	0.000	0.000	0.000	0.000	0.000
135	A	180	GLN	0	-0.008	0.003	30.060	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	181	VAL	0	0.054	0.037	32.978	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	182	LEU	0	-0.013	-0.004	35.124	0.001	0.001	0.000	0.000	0.000	0.000
138	A	183	ALA	0	-0.034	-0.029	31.987	0.002	0.002	0.000	0.000	0.000	0.000
139	A	184	ILE	0	0.005	0.010	29.969	0.001	0.001	0.000	0.000	0.000	0.000
140	A	185	PHE	0	0.016	-0.002	32.353	0.003	0.003	0.000	0.000	0.000	0.000
141	A	186	ARG	1	0.793	0.880	33.928	0.041	0.041	0.000	0.000	0.000	0.000
142	A	187	GLU	-1	-0.754	-0.866	30.317	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	188	MET	0	-0.066	0.000	33.139	0.002	0.002	0.000	0.000	0.000	0.000
144	A	189	ASN	0	-0.046	-0.044	34.618	0.005	0.005	0.000	0.000	0.000	0.000
145	A	190	ALA	0	-0.041	-0.004	34.245	0.002	0.002	0.000	0.000	0.000	0.000
146	A	191	GLY	0	0.013	0.015	35.471	0.002	0.002	0.000	0.000	0.000	0.000
147	A	192	THR	0	-0.048	-0.055	36.091	0.000	0.000	0.000	0.000	0.000	0.000
148	A	193	VAL	0	-0.051	-0.033	36.611	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	194	LEU	0	-0.029	-0.008	36.150	0.001	0.001	0.000	0.000	0.000	0.000
150	A	195	ASP	-1	-0.840	-0.887	33.061	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	196	PRO	0	-0.004	-0.003	28.483	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	197	GLN	0	0.016	0.008	29.866	0.003	0.003	0.000	0.000	0.000	0.000
153	A	198	MET	0	-0.004	0.009	23.174	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	199	ILE	0	-0.030	-0.011	26.709	0.002	0.002	0.000	0.000	0.000	0.000
155	A	200	LYS	1	0.822	0.890	22.456	0.119	0.119	0.000	0.000	0.000	0.000
156	A	201	ASN	0	0.009	-0.012	18.876	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	202	GLU	-1	-0.894	-0.947	18.848	-0.139	-0.139	0.000	0.000	0.000	0.000
158	A	203	ASP	-1	-0.885	-0.940	13.846	-0.248	-0.248	0.000	0.000	0.000	0.000
159	A	204	VAL	0	-0.053	-0.005	13.612	0.012	0.012	0.000	0.000	0.000	0.000
160	A	205	SER	0	-0.038	-0.065	11.271	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	206	GLU	-1	-0.859	-0.955	8.490	-0.559	-0.559	0.000	0.000	0.000	0.000
162	A	207	LYS	1	0.906	0.934	11.243	0.428	0.428	0.000	0.000	0.000	0.000
163	A	208	GLU	-1	-0.819	-0.861	14.103	-0.225	-0.225	0.000	0.000	0.000	0.000
164	A	209	TYR	0	0.022	0.002	14.945	0.033	0.033	0.000	0.000	0.000	0.000
165	A	210	ALA	0	-0.017	-0.004	15.834	0.028	0.028	0.000	0.000	0.000	0.000
166	A	211	ALA	0	-0.019	0.013	17.567	0.019	0.019	0.000	0.000	0.000	0.000
167	A	212	VAL	0	0.014	-0.018	19.753	0.018	0.018	0.000	0.000	0.000	0.000
168	A	213	SER	0	0.018	0.013	19.459	0.019	0.019	0.000	0.000	0.000	0.000
169	A	214	GLN	0	0.013	0.017	21.659	0.010	0.010	0.000	0.000	0.000	0.000
170	A	215	GLN	0	-0.038	-0.026	24.409	0.013	0.013	0.000	0.000	0.000	0.000
171	A	216	LEU	0	-0.012	-0.014	22.729	0.007	0.007	0.000	0.000	0.000	0.000
172	A	217	SER	0	-0.026	-0.034	24.486	0.007	0.007	0.000	0.000	0.000	0.000
173	A	218	LYS	1	0.924	0.980	27.131	0.061	0.061	0.000	0.000	0.000	0.000
174	A	219	LEU	0	-0.045	-0.016	29.931	0.005	0.005	0.000	0.000	0.000	0.000
175	A	220	PRO	0	0.058	0.035	31.333	0.000	0.000	0.000	0.000	0.000	0.000
176	A	221	GLY	0	0.016	-0.005	32.763	0.000	0.000	0.000	0.000	0.000	0.000
177	A	222	VAL	0	-0.039	-0.019	26.857	0.000	0.000	0.000	0.000	0.000	0.000
178	A	223	ASN	0	-0.027	-0.004	25.546	0.004	0.004	0.000	0.000	0.000	0.000
179	A	224	THR	0	0.021	0.010	20.981	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	225	SER	0	-0.013	0.001	19.359	0.010	0.010	0.000	0.000	0.000	0.000
181	A	226	MET	0	0.011	0.024	12.082	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	227	ASP	-1	-0.795	-0.916	15.312	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	228	TRP	0	-0.054	-0.025	7.491	-0.072	-0.072	0.000	0.000	0.000	0.000
184	A	229	ASP	-1	-0.789	-0.880	13.834	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	230	ARG	1	0.742	0.846	13.324	-0.095	-0.095	0.000	0.000	0.000	0.000
186	A	231	LYS	1	0.875	0.937	11.155	0.270	0.270	0.000	0.000	0.000	0.000
187	A	232	TYR	0	0.042	-0.010	16.557	0.009	0.009	0.000	0.000	0.000	0.000
188	A	233	PRO	0	0.007	0.021	16.278	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	234	TYR	0	-0.002	-0.007	19.107	0.001	0.001	0.000	0.000	0.000	0.000
190	A	235	GLY	0	-0.018	-0.013	21.824	0.008	0.008	0.000	0.000	0.000	0.000
191	A	236	ASP	-1	-0.854	-0.959	23.604	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	237	THR	0	-0.086	-0.030	25.452	0.004	0.004	0.000	0.000	0.000	0.000
193	A	238	LEU	0	0.055	0.021	24.974	0.004	0.004	0.000	0.000	0.000	0.000
194	A	239	ARG	1	0.898	0.975	22.892	0.033	0.033	0.000	0.000	0.000	0.000
195	A	240	GLY	0	0.058	0.042	25.490	0.005	0.005	0.000	0.000	0.000	0.000
196	A	241	ILE	0	-0.035	-0.022	25.923	0.006	0.006	0.000	0.000	0.000	0.000
197	A	242	PHE	0	-0.011	-0.026	21.500	0.009	0.009	0.000	0.000	0.000	0.000
198	A	243	GLY	0	0.010	0.007	22.764	0.013	0.013	0.000	0.000	0.000	0.000
199	A	244	ASP	-1	-0.861	-0.912	22.352	0.007	0.007	0.000	0.000	0.000	0.000
200	A	245	VAL	0	-0.029	-0.025	17.862	0.013	0.013	0.000	0.000	0.000	0.000
201	A	246	SER	0	-0.050	-0.022	21.132	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	247	THR	0	-0.026	-0.039	21.342	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	248	PRO	0	0.023	-0.011	19.503	0.008	0.008	0.000	0.000	0.000	0.000
204	A	249	ALA	0	-0.024	0.002	21.920	0.006	0.006	0.000	0.000	0.000	0.000
205	A	250	GLU	-1	-0.819	-0.864	25.404	0.022	0.022	0.000	0.000	0.000	0.000
206	A	251	GLY	0	0.059	0.028	24.424	0.002	0.002	0.000	0.000	0.000	0.000
207	A	252	ILE	0	-0.035	-0.010	24.019	0.003	0.003	0.000	0.000	0.000	0.000
208	A	253	PRO	0	0.009	0.010	25.635	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	254	LYS	1	0.999	1.001	28.742	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	255	GLU	-1	-0.892	-0.938	31.460	0.039	0.039	0.000	0.000	0.000	0.000
211	A	256	LEU	0	0.025	0.014	27.661	0.003	0.003	0.000	0.000	0.000	0.000
212	A	257	THR	0	-0.069	-0.065	29.987	0.007	0.007	0.000	0.000	0.000	0.000
213	A	258	GLU	-1	-0.874	-0.934	30.344	0.075	0.075	0.000	0.000	0.000	0.000
214	A	259	HIS	0	0.070	0.045	26.759	0.009	0.009	0.000	0.000	0.000	0.000
215	A	260	TYR	0	0.011	-0.015	24.142	0.011	0.011	0.000	0.000	0.000	0.000
216	A	261	LEU	0	-0.037	-0.032	26.821	0.009	0.009	0.000	0.000	0.000	0.000
217	A	262	SER	0	-0.045	-0.009	28.908	0.008	0.008	0.000	0.000	0.000	0.000
218	A	263	LYS	1	0.853	0.927	25.693	-0.108	-0.108	0.000	0.000	0.000	0.000
219	A	264	GLY	0	-0.010	-0.005	25.100	0.017	0.017	0.000	0.000	0.000	0.000
220	A	265	TYR	0	-0.127	-0.081	20.462	0.010	0.010	0.000	0.000	0.000	0.000
221	A	266	SER	0	0.025	0.023	22.933	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	267	ARG	1	0.944	0.941	24.474	-0.054	-0.054	0.000	0.000	0.000	0.000
223	A	268	ASN	0	0.009	0.004	23.020	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	269	ASP	-1	-0.812	-0.893	19.837	0.131	0.131	0.000	0.000	0.000	0.000
225	A	270	ARG	1	0.828	0.911	17.368	0.004	0.004	0.000	0.000	0.000	0.000
226	A	271	VAL	0	-0.017	-0.004	19.240	0.024	0.024	0.000	0.000	0.000	0.000
227	A	272	GLY	0	0.003	0.002	21.107	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	273	LYS	1	0.832	0.889	22.191	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	274	SER	0	-0.043	-0.021	25.457	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	275	TYR	0	0.090	0.023	25.770	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	276	LEU	0	0.006	0.037	21.606	0.010	0.010	0.000	0.000	0.000	0.000
232	A	277	GLU	-1	-0.757	-0.851	18.238	0.109	0.109	0.000	0.000	0.000	0.000
233	A	278	TYR	0	-0.040	-0.016	21.372	0.015	0.015	0.000	0.000	0.000	0.000
234	A	279	GLN	0	-0.027	-0.012	24.171	0.003	0.003	0.000	0.000	0.000	0.000
235	A	280	TYR	0	-0.073	-0.084	19.994	0.013	0.013	0.000	0.000	0.000	0.000
236	A	281	GLU	-1	-0.656	-0.785	19.496	0.188	0.188	0.000	0.000	0.000	0.000
237	A	282	ASP	-1	-0.942	-0.977	18.919	0.196	0.196	0.000	0.000	0.000	0.000
238	A	283	VAL	0	-0.062	-0.029	17.155	0.032	0.032	0.000	0.000	0.000	0.000
239	A	284	LEU	0	-0.005	0.019	15.022	0.066	0.066	0.000	0.000	0.000	0.000
240	A	285	ARG	1	0.922	0.987	14.055	-0.197	-0.197	0.000	0.000	0.000	0.000
241	A	286	GLY	0	0.057	0.021	12.173	0.070	0.070	0.000	0.000	0.000	0.000
242	A	287	LYS	1	0.893	0.944	12.866	-0.532	-0.532	0.000	0.000	0.000	0.000
243	A	288	LYS	1	0.874	0.948	12.378	-0.078	-0.078	0.000	0.000	0.000	0.000
244	A	289	LYS	1	0.864	0.912	10.019	-0.107	-0.107	0.000	0.000	0.000	0.000
245	A	290	GLU	-1	-0.901	-0.959	13.189	0.120	0.120	0.000	0.000	0.000	0.000
246	A	291	MET	0	-0.032	-0.003	15.019	0.038	0.038	0.000	0.000	0.000	0.000
247	A	292	LYS	1	0.881	0.938	17.893	-0.126	-0.126	0.000	0.000	0.000	0.000
248	A	293	TYR	0	0.018	-0.004	16.648	0.003	0.003	0.000	0.000	0.000	0.000
249	A	294	THR	0	0.002	0.002	22.982	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	295	THR	0	-0.027	-0.006	26.602	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	296	ASP	-1	-0.842	-0.908	28.507	0.015	0.015	0.000	0.000	0.000	0.000
252	A	297	LYS	1	0.948	0.966	31.653	-0.023	-0.023	0.000	0.000	0.000	0.000
253	A	298	SER	0	-0.115	-0.065	32.847	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	299	GLY	0	0.023	0.001	29.548	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	300	LYS	1	0.923	0.974	27.487	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	301	VAL	0	0.022	0.007	22.337	0.004	0.004	0.000	0.000	0.000	0.000
257	A	302	THR	0	-0.088	-0.051	25.653	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	303	SER	0	0.018	0.010	24.815	0.004	0.004	0.000	0.000	0.000	0.000
259	A	304	SER	0	-0.020	-0.024	19.878	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	305	GLU	-1	-0.828	-0.898	19.981	0.126	0.126	0.000	0.000	0.000	0.000
261	A	306	VAL	0	0.016	-0.005	14.365	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	307	LEU	0	-0.010	0.009	17.383	0.008	0.008	0.000	0.000	0.000	0.000
263	A	308	ASN	0	-0.009	-0.014	14.687	0.022	0.022	0.000	0.000	0.000	0.000
264	A	309	PRO	0	0.018	0.029	10.811	-0.035	-0.035	0.000	0.000	0.000	0.000
265	A	310	GLY	0	0.014	-0.002	9.492	-0.045	-0.045	0.000	0.000	0.000	0.000
266	A	311	ALA	0	-0.052	-0.030	8.827	0.237	0.237	0.000	0.000	0.000	0.000
267	A	312	ARG	1	0.890	0.923	3.409	-1.127	-0.259	0.008	-0.386	-0.489	0.001
268	A	313	GLY	0	0.017	0.026	8.505	-0.024	-0.024	0.000	0.000	0.000	0.000
269	A	314	GLN	0	-0.047	-0.024	10.357	0.083	0.083	0.000	0.000	0.000	0.000
270	A	315	ASP	-1	-0.757	-0.862	10.846	0.199	0.199	0.000	0.000	0.000	0.000
271	A	316	LEU	0	-0.060	-0.023	13.205	0.003	0.003	0.000	0.000	0.000	0.000
272	A	317	LYS	1	0.911	0.958	16.992	-0.114	-0.114	0.000	0.000	0.000	0.000
273	A	318	LEU	0	0.006	0.001	18.973	0.005	0.005	0.000	0.000	0.000	0.000
274	A	319	THR	0	-0.052	-0.037	22.424	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	320	ILE	0	0.025	0.022	24.932	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	321	ASP	-1	-0.813	-0.890	24.725	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	322	ILE	0	-0.004	-0.016	22.765	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	323	ASP	-1	-0.808	-0.889	25.967	-0.036	-0.036	0.000	0.000	0.000	0.000
279	A	324	LEU	0	-0.014	-0.004	28.210	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	325	GLN	0	-0.004	-0.005	28.039	0.004	0.004	0.000	0.000	0.000	0.000
281	A	326	LYS	1	0.869	0.918	26.310	0.034	0.034	0.000	0.000	0.000	0.000
282	A	327	GLU	-1	-0.860	-0.939	30.364	-0.017	-0.017	0.000	0.000	0.000	0.000
283	A	328	VAL	0	-0.020	0.009	33.347	0.001	0.001	0.000	0.000	0.000	0.000
284	A	329	GLU	-1	-0.847	-0.936	31.205	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	330	ALA	0	-0.007	0.003	34.497	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	331	LEU	0	-0.009	-0.020	36.133	0.000	0.000	0.000	0.000	0.000	0.000
287	A	332	LEU	0	-0.018	-0.006	36.759	0.001	0.001	0.000	0.000	0.000	0.000
288	A	333	ASP	-1	-0.849	-0.920	37.831	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	334	LYS	1	0.818	0.885	38.583	0.016	0.016	0.000	0.000	0.000	0.000
290	A	335	GLN	0	0.043	0.008	42.152	0.000	0.000	0.000	0.000	0.000	0.000
291	A	336	ILE	0	-0.033	-0.013	40.523	0.001	0.001	0.000	0.000	0.000	0.000
292	A	337	LYS	1	0.839	0.913	44.232	0.006	0.006	0.000	0.000	0.000	0.000
293	A	338	LYS	1	0.903	0.978	46.012	0.005	0.005	0.000	0.000	0.000	0.000
294	A	339	LEU	0	-0.057	0.022	47.806	0.000	0.000	0.000	0.000	0.000	0.000
295	A	340	ARG	1	1.012	1.007	49.186	0.009	0.009	0.000	0.000	0.000	0.000
296	A	341	SER	0	-0.057	-0.051	50.471	0.000	0.000	0.000	0.000	0.000	0.000
297	A	342	GLN	0	0.024	0.024	52.204	0.000	0.000	0.000	0.000	0.000	0.000
298	A	343	GLY	0	0.031	-0.006	54.698	0.001	0.001	0.000	0.000	0.000	0.000
299	A	344	ALA	0	0.002	-0.011	50.597	0.000	0.000	0.000	0.000	0.000	0.000
300	A	345	LYS	1	0.900	0.934	50.147	0.004	0.004	0.000	0.000	0.000	0.000
301	A	346	ASP	-1	-0.760	-0.883	50.177	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	347	MET	0	0.007	0.043	46.871	0.000	0.000	0.000	0.000	0.000	0.000
303	A	348	ASP	-1	-0.837	-0.898	45.739	0.003	0.003	0.000	0.000	0.000	0.000
304	A	349	ASN	0	-0.031	-0.033	42.273	0.000	0.000	0.000	0.000	0.000	0.000
305	A	350	ALA	0	-0.023	-0.006	41.478	0.000	0.000	0.000	0.000	0.000	0.000
306	A	351	MET	0	-0.028	0.002	38.945	0.000	0.000	0.000	0.000	0.000	0.000
307	A	352	MET	0	-0.008	-0.004	37.434	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	353	VAL	0	-0.007	0.004	34.949	0.001	0.001	0.000	0.000	0.000	0.000
309	A	354	VAL	0	0.021	0.001	34.173	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	355	GLN	0	0.047	0.050	33.584	0.001	0.001	0.000	0.000	0.000	0.000
311	A	356	ASN	0	0.030	0.013	33.138	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	357	PRO	0	-0.010	-0.008	34.944	0.004	0.004	0.000	0.000	0.000	0.000
313	A	358	LYS	1	0.886	0.947	36.543	-0.025	-0.025	0.000	0.000	0.000	0.000
314	A	359	ASN	0	-0.022	-0.013	30.484	0.001	0.001	0.000	0.000	0.000	0.000
315	A	360	GLY	0	0.003	0.016	32.092	0.005	0.005	0.000	0.000	0.000	0.000
316	A	361	ASP	-1	-0.805	-0.894	28.847	0.054	0.054	0.000	0.000	0.000	0.000
317	A	362	ILE	0	0.001	-0.008	29.319	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	363	LEU	0	-0.030	-0.036	28.810	0.001	0.001	0.000	0.000	0.000	0.000
319	A	364	ALA	0	-0.044	-0.004	30.476	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	365	LEU	0	0.011	0.049	30.291	0.004	0.004	0.000	0.000	0.000	0.000
321	A	366	ALA	0	0.025	0.001	33.328	0.000	0.000	0.000	0.000	0.000	0.000
322	A	367	GLY	0	0.084	0.057	35.376	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	368	LYS	1	0.930	0.974	37.871	0.003	0.003	0.000	0.000	0.000	0.000
324	A	369	GLN	0	0.026	-0.012	40.255	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	370	ILE	0	0.019	0.034	41.808	0.001	0.001	0.000	0.000	0.000	0.000
326	A	371	ASN	0	-0.059	-0.027	44.659	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	372	LYS	1	0.918	0.947	47.057	0.004	0.004	0.000	0.000	0.000	0.000
328	A	373	SER	0	-0.012	-0.013	45.449	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	374	GLY	0	0.002	-0.014	45.127	0.000	0.000	0.000	0.000	0.000	0.000
330	A	375	LYS	1	0.894	0.980	36.246	0.016	0.016	0.000	0.000	0.000	0.000
331	A	376	MET	0	0.031	0.003	38.406	0.002	0.002	0.000	0.000	0.000	0.000
332	A	377	THR	0	-0.034	-0.012	34.666	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	378	ASP	-1	-0.816	-0.894	32.304	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	379	TYR	0	-0.084	-0.060	34.348	0.001	0.001	0.000	0.000	0.000	0.000
335	A	380	ASP	-1	-0.735	-0.882	30.993	0.011	0.011	0.000	0.000	0.000	0.000
336	A	381	ILE	0	0.008	-0.011	30.830	0.003	0.003	0.000	0.000	0.000	0.000
337	A	382	GLY	0	-0.019	0.026	33.444	0.003	0.003	0.000	0.000	0.000	0.000
338	A	383	THR	0	0.004	-0.022	34.289	0.002	0.002	0.000	0.000	0.000	0.000
339	A	384	PHE	0	-0.016	-0.036	31.069	0.001	0.001	0.000	0.000	0.000	0.000
340	A	385	THR	0	-0.022	-0.038	34.668	0.001	0.001	0.000	0.000	0.000	0.000
341	A	386	SER	0	-0.044	-0.001	37.493	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	387	GLN	0	-0.025	0.006	40.725	0.000	0.000	0.000	0.000	0.000	0.000
343	A	388	PHE	0	0.062	0.009	41.562	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	389	ALA	0	0.029	0.023	46.685	0.001	0.001	0.000	0.000	0.000	0.000
345	A	390	VAL	0	0.005	0.012	47.869	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	391	GLY	0	0.040	0.023	49.636	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	392	SER	0	0.000	-0.019	52.711	0.001	0.001	0.000	0.000	0.000	0.000
348	A	393	SER	0	0.023	0.013	48.647	0.000	0.000	0.000	0.000	0.000	0.000
349	A	394	VAL	0	0.054	0.044	49.329	0.001	0.001	0.000	0.000	0.000	0.000
350	A	395	LYS	1	0.818	0.917	51.209	-0.010	-0.010	0.000	0.000	0.000	0.000
351	A	396	GLY	0	0.061	0.041	51.735	0.000	0.000	0.000	0.000	0.000	0.000
352	A	397	GLY	0	0.033	0.010	51.152	0.001	0.001	0.000	0.000	0.000	0.000
353	A	398	THR	0	-0.033	-0.021	51.792	0.001	0.001	0.000	0.000	0.000	0.000
354	A	399	LEU	0	0.032	0.031	55.285	0.000	0.000	0.000	0.000	0.000	0.000
355	A	400	LEU	0	0.055	0.032	50.534	0.000	0.000	0.000	0.000	0.000	0.000
356	A	401	ALA	0	0.014	0.004	54.376	0.001	0.001	0.000	0.000	0.000	0.000
357	A	402	GLY	0	-0.023	-0.011	55.690	0.000	0.000	0.000	0.000	0.000	0.000
358	A	403	TYR	0	-0.061	-0.056	56.157	0.000	0.000	0.000	0.000	0.000	0.000
359	A	404	GLN	0	0.013	0.007	52.348	0.001	0.001	0.000	0.000	0.000	0.000
360	A	405	ASN	0	-0.038	-0.011	57.556	0.001	0.001	0.000	0.000	0.000	0.000
361	A	406	LYS	1	0.842	0.921	59.945	-0.019	-0.019	0.000	0.000	0.000	0.000
362	A	407	ALA	0	-0.003	0.018	62.344	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	408	ILE	0	-0.003	0.000	60.192	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	409	LYS	1	0.944	0.977	62.651	-0.014	-0.014	0.000	0.000	0.000	0.000
365	A	410	VAL	0	0.009	-0.002	59.125	0.000	0.000	0.000	0.000	0.000	0.000
366	A	411	GLY	0	-0.014	-0.006	61.950	0.000	0.000	0.000	0.000	0.000	0.000
367	A	412	GLU	-1	-0.841	-0.916	63.921	0.011	0.011	0.000	0.000	0.000	0.000
368	A	413	THR	0	0.050	0.008	65.397	0.000	0.000	0.000	0.000	0.000	0.000
369	A	414	MET	0	-0.050	-0.018	67.962	0.000	0.000	0.000	0.000	0.000	0.000
370	A	415	VAL	0	0.053	0.014	68.503	0.000	0.000	0.000	0.000	0.000	0.000
371	A	416	ASP	-1	-0.892	-0.958	66.964	0.008	0.008	0.000	0.000	0.000	0.000
372	A	417	GLU	-1	-0.828	-0.908	69.627	0.006	0.006	0.000	0.000	0.000	0.000
373	A	418	PRO	0	-0.046	-0.025	70.032	0.000	0.000	0.000	0.000	0.000	0.000
374	A	419	LEU	0	-0.014	-0.001	68.195	0.000	0.000	0.000	0.000	0.000	0.000
375	A	420	HIS	0	0.008	-0.010	71.930	0.000	0.000	0.000	0.000	0.000	0.000
376	A	421	PHE	0	0.028	0.013	69.142	0.000	0.000	0.000	0.000	0.000	0.000
377	A	422	GLN	0	0.013	-0.004	74.300	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	423	GLY	0	-0.012	0.008	74.869	0.000	0.000	0.000	0.000	0.000	0.000
379	A	424	GLY	0	-0.014	0.000	71.116	0.000	0.000	0.000	0.000	0.000	0.000
380	A	425	LEU	0	0.035	0.002	71.221	0.000	0.000	0.000	0.000	0.000	0.000
381	A	426	THR	0	-0.005	0.007	66.115	0.000	0.000	0.000	0.000	0.000	0.000
382	A	427	LYS	1	0.850	0.933	67.700	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	428	ARG	1	0.916	0.971	64.647	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	429	SER	0	0.022	-0.014	60.682	0.000	0.000	0.000	0.000	0.000	0.000
385	A	430	TYR	0	-0.048	-0.038	63.231	0.000	0.000	0.000	0.000	0.000	0.000
386	A	431	PHE	0	0.013	0.022	65.244	0.000	0.000	0.000	0.000	0.000	0.000
387	A	432	ASN	0	0.028	0.003	67.045	0.000	0.000	0.000	0.000	0.000	0.000
388	A	433	LYS	1	0.917	0.963	70.376	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	434	ASN	0	0.070	0.027	74.123	0.000	0.000	0.000	0.000	0.000	0.000
390	A	435	GLY	0	0.030	0.044	72.490	0.000	0.000	0.000	0.000	0.000	0.000
391	A	436	HIS	0	-0.054	-0.067	73.497	0.000	0.000	0.000	0.000	0.000	0.000
392	A	437	VAL	0	-0.025	0.007	69.717	0.000	0.000	0.000	0.000	0.000	0.000
393	A	438	SER	0	0.025	0.008	70.485	0.000	0.000	0.000	0.000	0.000	0.000
394	A	439	ILE	0	-0.036	-0.009	63.867	0.000	0.000	0.000	0.000	0.000	0.000
395	A	440	ASN	0	0.054	0.027	62.748	0.000	0.000	0.000	0.000	0.000	0.000
396	A	441	ASP	-1	-0.701	-0.833	59.647	0.012	0.012	0.000	0.000	0.000	0.000
397	A	442	LYS	1	0.911	0.947	57.934	-0.011	-0.011	0.000	0.000	0.000	0.000
398	A	443	GLN	0	0.026	0.001	58.869	0.000	0.000	0.000	0.000	0.000	0.000
399	A	444	ALA	0	0.015	0.021	60.772	0.000	0.000	0.000	0.000	0.000	0.000
400	A	445	LEU	0	-0.025	-0.005	54.623	0.000	0.000	0.000	0.000	0.000	0.000
401	A	446	MET	0	0.005	0.010	56.769	0.000	0.000	0.000	0.000	0.000	0.000
402	A	447	HIS	0	0.053	0.025	58.249	0.000	0.000	0.000	0.000	0.000	0.000
403	A	448	SER	0	-0.030	-0.001	56.890	0.000	0.000	0.000	0.000	0.000	0.000
404	A	449	SER	0	-0.018	-0.018	58.403	0.000	0.000	0.000	0.000	0.000	0.000
405	A	450	ASN	0	0.092	0.020	59.801	0.001	0.001	0.000	0.000	0.000	0.000
406	A	451	VAL	0	0.007	0.021	61.910	0.000	0.000	0.000	0.000	0.000	0.000
407	A	452	TYR	0	-0.010	-0.014	61.649	0.001	0.001	0.000	0.000	0.000	0.000
408	A	453	MET	0	-0.027	-0.013	58.323	0.001	0.001	0.000	0.000	0.000	0.000
409	A	454	PHE	0	0.056	0.024	61.400	0.000	0.000	0.000	0.000	0.000	0.000
410	A	455	LYS	1	0.880	0.962	64.099	-0.010	-0.010	0.000	0.000	0.000	0.000
411	A	456	THR	0	-0.007	-0.013	60.721	0.000	0.000	0.000	0.000	0.000	0.000
412	A	457	ALA	0	0.029	0.032	61.590	0.001	0.001	0.000	0.000	0.000	0.000
413	A	458	LEU	0	0.048	0.022	62.968	0.000	0.000	0.000	0.000	0.000	0.000
414	A	459	LYS	1	0.813	0.902	65.752	-0.012	-0.012	0.000	0.000	0.000	0.000
415	A	460	LEU	0	-0.082	-0.046	59.344	0.000	0.000	0.000	0.000	0.000	0.000
416	A	461	ALA	0	-0.072	-0.056	63.889	0.001	0.001	0.000	0.000	0.000	0.000
417	A	462	GLY	0	-0.052	-0.012	65.893	0.000	0.000	0.000	0.000	0.000	0.000
418	A	463	ASP	-1	-0.874	-0.948	68.917	0.011	0.011	0.000	0.000	0.000	0.000
419	A	464	PRO	0	-0.017	-0.022	70.078	0.000	0.000	0.000	0.000	0.000	0.000
420	A	465	TYR	0	0.032	0.014	70.621	0.000	0.000	0.000	0.000	0.000	0.000
421	A	466	TYR	0	0.024	0.020	72.301	0.000	0.000	0.000	0.000	0.000	0.000
422	A	467	SER	0	-0.040	-0.036	75.650	0.000	0.000	0.000	0.000	0.000	0.000
423	A	468	GLY	0	0.016	0.013	76.267	0.000	0.000	0.000	0.000	0.000	0.000
424	A	469	MET	0	0.005	0.056	71.556	0.000	0.000	0.000	0.000	0.000	0.000
425	A	470	ALA	0	-0.012	-0.029	74.686	0.000	0.000	0.000	0.000	0.000	0.000
426	A	471	LEU	0	-0.015	-0.009	67.457	0.000	0.000	0.000	0.000	0.000	0.000
427	A	472	PRO	0	0.020	0.020	67.548	0.000	0.000	0.000	0.000	0.000	0.000
428	A	473	SER	0	0.025	-0.003	68.548	0.000	0.000	0.000	0.000	0.000	0.000
429	A	474	ASP	-1	-0.834	-0.898	65.563	0.016	0.016	0.000	0.000	0.000	0.000
430	A	475	ILE	0	-0.040	-0.025	61.720	0.000	0.000	0.000	0.000	0.000	0.000
431	A	476	SER	0	0.011	-0.019	61.221	0.001	0.001	0.000	0.000	0.000	0.000
432	A	477	SER	0	-0.054	-0.025	60.286	0.001	0.001	0.000	0.000	0.000	0.000
433	A	478	PRO	0	0.040	0.028	60.348	0.001	0.001	0.000	0.000	0.000	0.000
434	A	479	ALA	0	0.077	0.051	58.203	0.001	0.001	0.000	0.000	0.000	0.000
435	A	480	GLN	0	-0.005	-0.004	55.803	0.002	0.002	0.000	0.000	0.000	0.000
436	A	481	LYS	1	0.908	0.963	55.433	-0.017	-0.017	0.000	0.000	0.000	0.000
437	A	482	LEU	0	0.015	0.005	55.513	0.001	0.001	0.000	0.000	0.000	0.000
438	A	483	ARG	1	0.774	0.840	52.202	-0.019	-0.019	0.000	0.000	0.000	0.000
439	A	484	ARG	1	0.897	0.951	51.103	-0.025	-0.025	0.000	0.000	0.000	0.000
440	A	485	GLY	0	0.016	0.011	50.780	0.001	0.001	0.000	0.000	0.000	0.000
441	A	486	LEU	0	0.013	0.005	50.024	0.001	0.001	0.000	0.000	0.000	0.000
442	A	487	ASN	0	0.031	-0.003	47.016	0.001	0.001	0.000	0.000	0.000	0.000
443	A	488	GLN	0	-0.040	-0.002	45.859	0.002	0.002	0.000	0.000	0.000	0.000
444	A	489	VAL	0	0.000	-0.004	45.273	0.001	0.001	0.000	0.000	0.000	0.000
445	A	490	GLY	0	0.018	-0.001	42.871	0.000	0.000	0.000	0.000	0.000	0.000
446	A	491	LEU	0	-0.085	-0.025	43.546	0.000	0.000	0.000	0.000	0.000	0.000
447	A	492	GLY	0	0.065	0.031	45.179	0.000	0.000	0.000	0.000	0.000	0.000
448	A	493	VAL	0	-0.056	-0.037	42.343	0.001	0.001	0.000	0.000	0.000	0.000
449	A	494	LYS	1	0.840	0.938	37.205	-0.044	-0.044	0.000	0.000	0.000	0.000
450	A	495	THR	0	-0.051	-0.056	36.583	0.002	0.002	0.000	0.000	0.000	0.000
451	A	496	GLY	0	0.023	-0.012	35.346	0.002	0.002	0.000	0.000	0.000	0.000
452	A	497	ILE	0	-0.009	0.020	30.583	0.005	0.005	0.000	0.000	0.000	0.000
453	A	498	ASP	-1	-0.756	-0.833	26.250	0.080	0.080	0.000	0.000	0.000	0.000
454	A	499	LEU	0	-0.013	-0.024	26.504	0.003	0.003	0.000	0.000	0.000	0.000
455	A	500	PRO	0	0.011	0.033	28.299	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	501	ASN	0	-0.012	-0.022	31.303	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	502	GLU	-1	-0.702	-0.812	34.656	0.038	0.038	0.000	0.000	0.000	0.000
458	A	503	THR	0	-0.033	-0.016	36.263	0.001	0.001	0.000	0.000	0.000	0.000
459	A	504	ARG	1	0.951	0.967	40.078	-0.029	-0.029	0.000	0.000	0.000	0.000
460	A	505	GLY	0	0.069	0.038	42.709	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	506	GLN	0	-0.082	-0.038	45.303	0.001	0.001	0.000	0.000	0.000	0.000
462	A	507	ILE	0	-0.066	-0.044	47.448	0.000	0.000	0.000	0.000	0.000	0.000
463	A	508	GLU	-1	-0.788	-0.853	50.745	0.016	0.016	0.000	0.000	0.000	0.000
464	A	509	PRO	0	0.011	-0.009	54.153	0.000	0.000	0.000	0.000	0.000	0.000
465	A	510	LEU	0	-0.024	-0.006	57.103	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	511	THR	0	-0.003	0.004	59.295	0.000	0.000	0.000	0.000	0.000	0.000
467	A	512	ASN	0	0.079	0.032	62.666	0.000	0.000	0.000	0.000	0.000	0.000
468	A	513	ASN	0	0.017	0.024	62.125	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	514	PRO	0	0.052	0.012	62.740	0.000	0.000	0.000	0.000	0.000	0.000
470	A	515	GLY	0	0.041	0.022	63.903	0.000	0.000	0.000	0.000	0.000	0.000
471	A	516	ASN	0	0.083	0.042	59.026	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	517	TYR	0	-0.059	-0.038	59.088	0.001	0.001	0.000	0.000	0.000	0.000
473	A	518	LEU	0	-0.021	-0.015	59.759	0.000	0.000	0.000	0.000	0.000	0.000
474	A	519	ASP	-1	-0.825	-0.907	58.315	0.011	0.011	0.000	0.000	0.000	0.000
475	A	520	LEU	0	-0.033	-0.006	53.232	0.000	0.000	0.000	0.000	0.000	0.000
476	A	521	SER	0	-0.118	-0.058	55.279	0.000	0.000	0.000	0.000	0.000	0.000
477	A	522	ILE	0	-0.105	-0.052	56.732	0.000	0.000	0.000	0.000	0.000	0.000
478	A	523	GLY	0	0.037	-0.002	53.149	0.000	0.000	0.000	0.000	0.000	0.000
479	A	524	GLN	0	-0.065	-0.063	52.990	0.000	0.000	0.000	0.000	0.000	0.000
480	A	525	TYR	0	-0.018	-0.023	54.564	0.000	0.000	0.000	0.000	0.000	0.000
481	A	526	ASP	-1	-0.784	-0.862	50.268	0.019	0.019	0.000	0.000	0.000	0.000
482	A	527	THR	0	0.006	-0.001	47.658	0.000	0.000	0.000	0.000	0.000	0.000
483	A	528	TYR	0	-0.005	-0.014	45.224	0.001	0.001	0.000	0.000	0.000	0.000
484	A	529	THR	0	0.009	0.028	39.180	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	530	PRO	0	0.032	0.028	39.041	0.000	0.000	0.000	0.000	0.000	0.000
486	A	531	LEU	0	0.061	0.039	34.594	0.000	0.000	0.000	0.000	0.000	0.000
487	A	532	GLN	0	-0.006	-0.001	38.358	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	533	LEU	0	0.007	0.003	41.429	0.000	0.000	0.000	0.000	0.000	0.000
489	A	534	SER	0	-0.036	-0.033	38.019	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	535	GLN	0	-0.003	-0.007	37.930	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	536	TYR	0	0.008	-0.028	40.185	0.000	0.000	0.000	0.000	0.000	0.000
492	A	537	VAL	0	0.004	-0.005	42.642	0.000	0.000	0.000	0.000	0.000	0.000
493	A	538	SER	0	-0.025	-0.015	39.460	0.000	0.000	0.000	0.000	0.000	0.000
494	A	539	THR	0	-0.028	-0.002	41.543	0.000	0.000	0.000	0.000	0.000	0.000
495	A	540	ILE	0	-0.065	-0.017	43.340	0.000	0.000	0.000	0.000	0.000	0.000
496	A	541	ALA	0	0.027	0.015	42.389	0.000	0.000	0.000	0.000	0.000	0.000
497	A	542	ASN	0	-0.050	-0.019	39.648	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	543	ASP	-1	-0.770	-0.882	43.026	0.023	0.023	0.000	0.000	0.000	0.000
499	A	544	GLY	0	-0.005	-0.016	45.713	0.000	0.000	0.000	0.000	0.000	0.000
500	A	545	TYR	0	-0.025	-0.017	41.433	0.001	0.001	0.000	0.000	0.000	0.000
501	A	546	ARG	1	0.874	0.932	40.606	-0.038	-0.038	0.000	0.000	0.000	0.000
502	A	547	ILE	0	0.001	0.000	35.121	0.003	0.003	0.000	0.000	0.000	0.000
503	A	548	GLN	0	-0.003	0.001	32.405	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	549	PRO	0	-0.057	-0.021	33.098	0.003	0.003	0.000	0.000	0.000	0.000
505	A	550	HIS	1	0.789	0.864	26.971	-0.064	-0.064	0.000	0.000	0.000	0.000
506	A	551	ILE	0	0.061	0.014	25.415	-0.004	-0.004	0.000	0.000	0.000	0.000
507	A	552	GLY	0	0.041	0.038	23.276	0.000	0.000	0.000	0.000	0.000	0.000
508	A	553	LEU	0	-0.061	-0.020	22.447	-0.003	-0.003	0.000	0.000	0.000	0.000
509	A	554	THR	0	-0.025	-0.049	19.094	-0.007	-0.007	0.000	0.000	0.000	0.000
510	A	555	ILE	0	0.039	0.033	16.908	-0.005	-0.005	0.000	0.000	0.000	0.000
511	A	556	HIS	0	-0.008	-0.006	13.749	-0.034	-0.034	0.000	0.000	0.000	0.000
512	A	557	GLU	-1	-0.793	-0.891	11.386	0.795	0.795	0.000	0.000	0.000	0.000
513	A	558	SER	0	-0.046	-0.040	7.029	-0.016	-0.016	0.000	0.000	0.000	0.000
514	A	559	THR	0	-0.018	-0.028	5.344	0.081	0.081	0.000	0.000	0.000	0.000
515	A	560	ASN	0	-0.065	-0.044	2.042	-2.268	-5.360	12.119	-4.057	-4.970	-0.027
516	A	561	LYS	1	0.899	0.960	3.916	0.222	0.600	0.000	-0.103	-0.276	0.000
517	A	562	ASP	-1	-0.751	-0.847	6.156	0.226	0.226	0.000	0.000	0.000	0.000
518	A	563	GLU	-1	-0.897	-0.940	9.007	-0.133	-0.133	0.000	0.000	0.000	0.000
519	A	564	VAL	0	-0.030	-0.024	11.378	0.014	0.014	0.000	0.000	0.000	0.000
520	A	565	GLY	0	0.057	0.059	11.172	0.004	0.004	0.000	0.000	0.000	0.000
521	A	566	PRO	0	0.017	0.004	11.689	-0.070	-0.070	0.000	0.000	0.000	0.000
522	A	567	LEU	0	-0.040	-0.025	14.937	0.028	0.028	0.000	0.000	0.000	0.000
523	A	568	LYS	1	0.846	0.917	15.133	-0.426	-0.426	0.000	0.000	0.000	0.000
524	A	569	LYS	1	0.944	0.965	18.496	-0.173	-0.173	0.000	0.000	0.000	0.000
525	A	570	LYS	1	0.940	0.977	21.315	-0.085	-0.085	0.000	0.000	0.000	0.000
526	A	571	ILE	0	-0.040	-0.006	22.161	0.003	0.003	0.000	0.000	0.000	0.000
527	A	572	ASN	0	-0.018	-0.022	25.603	-0.012	-0.012	0.000	0.000	0.000	0.000
528	A	573	GLY	0	0.058	0.043	29.195	0.000	0.000	0.000	0.000	0.000	0.000
529	A	574	THR	0	-0.024	-0.012	32.272	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	575	VAL	0	0.022	0.009	34.455	-0.004	-0.004	0.000	0.000	0.000	0.000
531	A	576	LEU	0	-0.036	-0.016	36.755	0.002	0.002	0.000	0.000	0.000	0.000
532	A	577	ASN	0	-0.027	-0.007	39.877	0.001	0.001	0.000	0.000	0.000	0.000
533	A	578	LYS	1	0.882	0.953	43.303	-0.028	-0.028	0.000	0.000	0.000	0.000
534	A	579	VAL	0	-0.046	-0.008	45.899	0.000	0.000	0.000	0.000	0.000	0.000
535	A	580	ASN	0	-0.017	0.005	48.756	0.000	0.000	0.000	0.000	0.000	0.000
536	A	581	ASN	0	-0.060	-0.063	51.832	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	582	THR	0	-0.057	-0.057	52.621	0.001	0.001	0.000	0.000	0.000	0.000
538	A	583	GLU	-1	-0.783	-0.910	50.576	0.023	0.023	0.000	0.000	0.000	0.000
539	A	584	LYS	1	0.950	0.972	53.774	-0.019	-0.019	0.000	0.000	0.000	0.000
540	A	585	GLU	-1	-0.824	-0.867	55.336	0.019	0.019	0.000	0.000	0.000	0.000
541	A	586	ILE	0	0.011	0.002	49.464	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	587	LYS	1	0.867	0.929	49.656	-0.020	-0.020	0.000	0.000	0.000	0.000
543	A	588	GLN	0	-0.035	-0.003	53.312	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	589	ILE	0	-0.010	0.004	51.272	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	590	GLN	0	-0.020	-0.016	47.960	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	591	GLU	-1	-0.804	-0.886	51.709	0.009	0.009	0.000	0.000	0.000	0.000
547	A	592	GLY	0	0.001	-0.017	54.946	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	593	PHE	0	-0.038	-0.026	48.300	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	594	LYS	1	0.916	0.951	52.022	-0.010	-0.010	0.000	0.000	0.000	0.000
550	A	595	MET	0	-0.022	0.005	52.922	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	596	ALA	0	0.031	0.012	53.552	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	597	PHE	0	-0.104	-0.057	47.463	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	598	ASN	0	0.004	0.003	51.538	0.000	0.000	0.000	0.000	0.000	0.000
554	A	599	ASP	-1	-0.872	-0.917	54.942	0.005	0.005	0.000	0.000	0.000	0.000
555	A	600	LYS	1	0.825	0.884	58.161	-0.004	-0.004	0.000	0.000	0.000	0.000
556	A	601	ASP	-1	-0.898	-0.939	60.294	0.004	0.004	0.000	0.000	0.000	0.000
557	A	602	GLY	0	0.001	0.009	57.263	0.000	0.000	0.000	0.000	0.000	0.000
558	A	603	THR	0	-0.064	-0.047	56.047	0.000	0.000	0.000	0.000	0.000	0.000
559	A	604	GLY	0	0.032	0.010	52.776	0.000	0.000	0.000	0.000	0.000	0.000
560	A	605	TYR	0	0.071	0.052	52.894	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	606	VAL	0	-0.031	-0.025	54.128	0.000	0.000	0.000	0.000	0.000	0.000
562	A	607	SER	0	-0.063	-0.055	49.334	0.000	0.000	0.000	0.000	0.000	0.000
563	A	608	PHE	0	-0.012	-0.024	45.487	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	609	LYS	1	0.845	0.951	50.347	0.000	0.000	0.000	0.000	0.000	0.000
565	A	610	ASP	-1	-0.829	-0.928	50.891	0.004	0.004	0.000	0.000	0.000	0.000
566	A	611	THR	0	-0.100	-0.044	47.078	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	612	VAL	0	-0.007	0.010	42.902	0.000	0.000	0.000	0.000	0.000	0.000
568	A	613	VAL	0	0.002	0.006	43.164	0.001	0.001	0.000	0.000	0.000	0.000
569	A	614	PRO	0	0.019	0.021	46.066	0.000	0.000	0.000	0.000	0.000	0.000
570	A	615	THR	0	-0.022	-0.015	45.214	0.001	0.001	0.000	0.000	0.000	0.000
571	A	616	ALA	0	0.019	0.024	47.142	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	617	GLY	0	0.008	-0.026	47.272	0.001	0.001	0.000	0.000	0.000	0.000
573	A	618	LYS	1	0.773	0.907	48.957	-0.010	-0.010	0.000	0.000	0.000	0.000
574	A	619	THR	0	0.008	0.005	49.815	0.000	0.000	0.000	0.000	0.000	0.000
575	A	620	GLY	0	0.042	0.024	50.775	0.001	0.001	0.000	0.000	0.000	0.000
576	A	621	THR	0	-0.065	-0.052	51.771	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	622	ALA	0	0.025	0.012	52.678	0.000	0.000	0.000	0.000	0.000	0.000
578	A	623	GLU	-1	-0.857	-0.909	54.545	0.006	0.006	0.000	0.000	0.000	0.000
579	A	624	VAL	0	-0.029	-0.003	52.449	0.001	0.001	0.000	0.000	0.000	0.000
580	A	625	PHE	0	-0.009	-0.022	55.665	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	626	GLN	0	-0.028	-0.036	50.091	0.000	0.000	0.000	0.000	0.000	0.000
582	A	627	ASN	0	-0.036	-0.027	52.261	0.000	0.000	0.000	0.000	0.000	0.000
583	A	628	GLY	0	0.027	0.036	56.510	0.000	0.000	0.000	0.000	0.000	0.000
584	A	629	GLU	-1	-0.917	-0.964	58.177	0.002	0.002	0.000	0.000	0.000	0.000
585	A	630	PRO	0	-0.045	0.002	57.329	0.000	0.000	0.000	0.000	0.000	0.000
586	A	631	ARG	1	0.792	0.897	53.707	-0.002	-0.002	0.000	0.000	0.000	0.000
587	A	632	VAL	0	0.029	0.013	53.847	0.001	0.001	0.000	0.000	0.000	0.000
588	A	633	ASN	0	-0.009	0.011	49.123	-0.002	-0.002	0.000	0.000	0.000	0.000
589	A	634	SER	0	-0.039	-0.013	49.647	0.000	0.000	0.000	0.000	0.000	0.000
590	A	635	THR	0	-0.037	-0.028	46.323	0.001	0.001	0.000	0.000	0.000	0.000
591	A	636	TYR	0	0.051	0.033	46.166	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	637	ILE	0	-0.017	0.000	44.027	0.001	0.001	0.000	0.000	0.000	0.000
593	A	638	GLY	0	0.064	0.017	44.065	-0.001	-0.001	0.000	0.000	0.000	0.000
594	A	639	TYR	0	-0.057	-0.025	42.387	0.002	0.002	0.000	0.000	0.000	0.000
595	A	640	ALA	0	0.029	0.038	41.835	-0.001	-0.001	0.000	0.000	0.000	0.000
596	A	641	PRO	0	0.067	0.021	40.932	0.001	0.001	0.000	0.000	0.000	0.000
597	A	642	ILE	0	0.002	-0.037	43.999	0.001	0.001	0.000	0.000	0.000	0.000
598	A	643	ASP	-1	-0.932	-0.959	46.667	0.014	0.014	0.000	0.000	0.000	0.000
599	A	644	ASP	-1	-0.845	-0.907	41.045	0.024	0.024	0.000	0.000	0.000	0.000
600	A	645	PRO	0	-0.066	-0.009	41.474	0.000	0.000	0.000	0.000	0.000	0.000
601	A	646	LYS	1	0.910	0.929	34.520	-0.016	-0.016	0.000	0.000	0.000	0.000
602	A	647	LEU	0	-0.024	0.003	36.080	0.001	0.001	0.000	0.000	0.000	0.000
603	A	648	ALA	0	0.006	0.002	37.804	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	649	PHE	0	0.014	0.008	38.148	0.000	0.000	0.000	0.000	0.000	0.000
605	A	650	SER	0	-0.049	-0.046	39.836	0.000	0.000	0.000	0.000	0.000	0.000
606	A	651	ILE	0	0.020	0.005	40.626	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	652	VAL	0	-0.023	-0.010	42.745	0.001	0.001	0.000	0.000	0.000	0.000
608	A	653	TYR	0	-0.008	-0.010	43.862	-0.001	-0.001	0.000	0.000	0.000	0.000
609	A	654	THR	0	-0.015	-0.027	45.590	0.001	0.001	0.000	0.000	0.000	0.000
610	A	655	ASN	0	-0.015	-0.042	47.970	-0.001	-0.001	0.000	0.000	0.000	0.000
611	A	656	GLN	0	0.019	-0.001	50.304	-0.002	-0.002	0.000	0.000	0.000	0.000
612	A	657	PRO	0	-0.050	-0.031	52.453	0.001	0.001	0.000	0.000	0.000	0.000
613	A	658	VAL	0	-0.041	-0.015	54.484	0.000	0.000	0.000	0.000	0.000	0.000
614	A	659	PRO	0	0.069	0.041	57.045	0.001	0.001	0.000	0.000	0.000	0.000
615	A	660	PRO	0	0.034	-0.007	58.232	0.000	0.000	0.000	0.000	0.000	0.000
616	A	661	PRO	0	-0.026	0.002	58.502	0.000	0.000	0.000	0.000	0.000	0.000
617	A	662	TRP	0	-0.021	-0.010	56.877	0.000	0.000	0.000	0.000	0.000	0.000
618	A	663	LEU	0	-0.031	-0.022	51.961	0.000	0.000	0.000	0.000	0.000	0.000
619	A	664	THR	0	0.049	0.026	51.925	0.001	0.001	0.000	0.000	0.000	0.000
620	A	665	GLY	0	0.039	0.027	48.307	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	666	GLY	0	0.018	0.009	46.561	0.000	0.000	0.000	0.000	0.000	0.000
622	A	667	ASP	-1	-0.732	-0.843	46.743	-0.002	-0.002	0.000	0.000	0.000	0.000
623	A	668	LEU	0	0.007	0.036	39.671	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	669	GLY	0	0.018	0.000	42.132	0.000	0.000	0.000	0.000	0.000	0.000
625	A	670	ARG	1	0.715	0.852	42.891	0.003	0.003	0.000	0.000	0.000	0.000
626	A	671	ASP	-1	-0.815	-0.906	42.259	-0.005	-0.005	0.000	0.000	0.000	0.000
627	A	672	VAL	0	0.036	-0.002	37.730	-0.001	-0.001	0.000	0.000	0.000	0.000
628	A	673	ILE	0	-0.044	-0.001	38.878	0.000	0.000	0.000	0.000	0.000	0.000
629	A	674	ASN	0	0.013	-0.023	40.846	0.001	0.001	0.000	0.000	0.000	0.000
630	A	675	TYR	0	-0.021	-0.007	31.883	-0.003	-0.003	0.000	0.000	0.000	0.000
631	A	676	TYR	0	-0.013	-0.031	32.437	0.000	0.000	0.000	0.000	0.000	0.000
632	A	677	PHE	0	-0.057	-0.021	36.679	0.001	0.001	0.000	0.000	0.000	0.000
633	A	678	LYS	1	0.891	0.988	36.503	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:ALA)