FMO DATABASE

FMODB ID: 8N2LY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-13267704.592178
FMO2-HF: Nuclear repulsion	13020174.455207
FMO2-HF: Total energy	-247530.136971
FMO2-MP2: Total energy	-248253.233959

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.
-3.718	-4.414	11.003	-4.61	-5.696	-0.032

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 : 0.029 / q_NPA : 0.002

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	0.033	0.035	3.812	-0.885	0.416	-0.001	-0.525	-0.775	0.002
4	A	49	SER	0	-0.067	-0.075	5.409	0.270	0.270	0.000	0.000	0.000	0.000
5	A	50	HIS	0	0.011	0.029	9.200	-0.006	-0.006	0.000	0.000	0.000	0.000
6	A	51	TYR	0	-0.012	-0.020	12.420	0.036	0.036	0.000	0.000	0.000	0.000
7	A	52	LYS	1	0.847	0.921	15.741	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	53	GLN	0	0.012	0.017	18.342	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	54	ILE	0	0.024	0.012	20.081	0.011	0.011	0.000	0.000	0.000	0.000
10	A	55	ILE	0	-0.030	-0.016	22.555	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	56	LYS	1	0.860	0.925	25.635	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	57	ASN	0	-0.001	0.006	27.976	0.001	0.001	0.000	0.000	0.000	0.000
13	A	58	ASP	-1	-0.861	-0.921	30.481	0.032	0.032	0.000	0.000	0.000	0.000
14	A	59	GLU	-1	-0.747	-0.854	30.838	0.039	0.039	0.000	0.000	0.000	0.000
15	A	60	ASN	0	-0.026	-0.019	27.111	0.011	0.011	0.000	0.000	0.000	0.000
16	A	61	ILE	0	0.011	0.008	22.746	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	62	THR	0	0.013	0.014	21.193	0.014	0.014	0.000	0.000	0.000	0.000
18	A	63	VAL	0	-0.031	-0.021	16.793	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	64	ASN	0	0.035	0.020	16.671	0.034	0.034	0.000	0.000	0.000	0.000
20	A	65	GLU	-1	-0.778	-0.870	11.727	0.050	0.050	0.000	0.000	0.000	0.000
21	A	66	SER	0	-0.033	-0.005	13.187	0.044	0.044	0.000	0.000	0.000	0.000
22	A	67	VAL	0	-0.002	0.003	8.460	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	68	PRO	0	-0.025	-0.006	6.422	0.051	0.051	0.000	0.000	0.000	0.000
24	A	69	ARG	1	0.847	0.901	9.619	0.186	0.186	0.000	0.000	0.000	0.000
25	A	70	GLY	0	-0.010	0.027	11.050	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	71	ARG	1	0.758	0.839	9.658	0.374	0.374	0.000	0.000	0.000	0.000
27	A	72	ILE	0	-0.002	0.000	13.282	0.052	0.052	0.000	0.000	0.000	0.000
28	A	73	LEU	0	0.005	0.007	13.885	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	74	ASP	-1	-0.660	-0.838	18.085	-0.069	-0.069	0.000	0.000	0.000	0.000
30	A	75	ARG	1	0.811	0.884	20.688	0.032	0.032	0.000	0.000	0.000	0.000
31	A	76	ASN	0	-0.128	-0.096	22.007	0.017	0.017	0.000	0.000	0.000	0.000
32	A	77	GLY	0	0.006	0.003	17.832	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	78	LYS	1	0.762	0.891	16.915	0.062	0.062	0.000	0.000	0.000	0.000
34	A	79	VAL	0	0.027	0.005	13.327	0.016	0.016	0.000	0.000	0.000	0.000
35	A	80	LEU	0	-0.036	-0.020	16.355	0.006	0.006	0.000	0.000	0.000	0.000
36	A	81	VAL	0	-0.013	-0.008	15.937	0.004	0.004	0.000	0.000	0.000	0.000
37	A	82	ASP	-1	-0.808	-0.897	10.071	-0.587	-0.587	0.000	0.000	0.000	0.000
38	A	83	ASN	0	-0.049	-0.044	9.429	0.107	0.107	0.000	0.000	0.000	0.000
39	A	84	ALA	0	0.012	0.018	10.804	-0.066	-0.066	0.000	0.000	0.000	0.000
40	A	85	SER	0	-0.019	0.000	8.825	0.028	0.028	0.000	0.000	0.000	0.000
41	A	86	LYS	1	0.822	0.906	10.885	0.232	0.232	0.000	0.000	0.000	0.000
42	A	87	MET	0	-0.002	0.005	14.550	0.013	0.013	0.000	0.000	0.000	0.000
43	A	88	ALA	0	0.020	0.023	17.292	0.010	0.010	0.000	0.000	0.000	0.000
44	A	89	ILE	0	-0.035	-0.022	20.236	0.008	0.008	0.000	0.000	0.000	0.000
45	A	90	THR	0	0.019	-0.002	23.388	0.001	0.001	0.000	0.000	0.000	0.000
46	A	91	TYR	0	0.000	-0.012	26.563	0.002	0.002	0.000	0.000	0.000	0.000
47	A	92	THR	0	0.007	0.003	29.971	0.001	0.001	0.000	0.000	0.000	0.000
48	A	93	ARG	1	0.823	0.902	32.256	0.043	0.043	0.000	0.000	0.000	0.000
49	A	94	GLY	0	0.042	0.028	35.754	0.002	0.002	0.000	0.000	0.000	0.000
50	A	95	ARG	1	0.933	0.943	38.171	0.027	0.027	0.000	0.000	0.000	0.000
51	A	96	LYS	1	0.908	0.954	41.589	0.020	0.020	0.000	0.000	0.000	0.000
52	A	97	THR	0	0.011	0.022	38.422	0.001	0.001	0.000	0.000	0.000	0.000
53	A	98	THR	0	-0.051	-0.056	41.789	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	99	GLN	0	0.071	0.008	40.670	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	100	SER	0	0.012	0.001	41.500	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	101	GLU	-1	-0.772	-0.843	39.495	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	102	MET	0	-0.041	0.010	37.175	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	103	LEU	0	0.016	0.005	36.738	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	104	ASP	-1	-0.917	-0.951	37.541	-0.046	-0.046	0.000	0.000	0.000	0.000
60	A	105	THR	0	-0.021	-0.021	32.722	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	106	ALA	0	0.013	-0.003	32.994	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	107	GLU	-1	-0.825	-0.903	33.308	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	108	LYS	1	0.868	0.951	29.707	0.063	0.063	0.000	0.000	0.000	0.000
64	A	109	LEU	0	0.027	0.005	26.695	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	110	SER	0	-0.011	-0.025	28.856	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	111	LYS	1	0.759	0.877	29.975	0.053	0.053	0.000	0.000	0.000	0.000
67	A	112	LEU	0	-0.043	-0.015	26.218	0.000	0.000	0.000	0.000	0.000	0.000
68	A	113	ILE	0	-0.028	-0.009	23.381	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	114	LYS	1	0.994	1.008	24.287	0.135	0.135	0.000	0.000	0.000	0.000
70	A	115	MET	0	-0.006	-0.004	25.324	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	116	ASP	-1	-0.815	-0.903	27.291	-0.095	-0.095	0.000	0.000	0.000	0.000
72	A	117	THR	0	-0.020	-0.020	28.941	0.003	0.003	0.000	0.000	0.000	0.000
73	A	118	LYS	1	0.921	0.956	31.078	0.084	0.084	0.000	0.000	0.000	0.000
74	A	119	LYS	1	0.863	0.929	28.856	0.089	0.089	0.000	0.000	0.000	0.000
75	A	120	ILE	0	-0.043	0.007	33.874	0.004	0.004	0.000	0.000	0.000	0.000
76	A	121	THR	0	-0.020	-0.052	36.859	0.002	0.002	0.000	0.000	0.000	0.000
77	A	122	GLU	-1	-0.813	-0.898	40.147	-0.039	-0.039	0.000	0.000	0.000	0.000
78	A	123	ARG	1	0.911	0.935	43.648	0.036	0.036	0.000	0.000	0.000	0.000
79	A	124	ASP	-1	-0.701	-0.807	38.389	-0.051	-0.051	0.000	0.000	0.000	0.000
80	A	125	LYS	1	0.897	0.953	39.651	0.053	0.053	0.000	0.000	0.000	0.000
81	A	126	LYS	1	0.801	0.914	42.839	0.037	0.037	0.000	0.000	0.000	0.000
82	A	127	ASP	-1	-0.806	-0.892	43.706	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	128	PHE	0	0.001	-0.004	39.041	0.001	0.001	0.000	0.000	0.000	0.000
84	A	129	TRP	0	0.035	-0.002	43.391	0.002	0.002	0.000	0.000	0.000	0.000
85	A	130	ILE	0	-0.032	-0.033	46.117	0.002	0.002	0.000	0.000	0.000	0.000
86	A	131	GLN	0	-0.059	-0.025	41.633	0.002	0.002	0.000	0.000	0.000	0.000
87	A	132	LEU	0	0.016	0.013	42.089	0.001	0.001	0.000	0.000	0.000	0.000
88	A	133	HIS	0	-0.048	-0.003	46.187	0.001	0.001	0.000	0.000	0.000	0.000
89	A	134	PRO	0	0.072	0.031	49.395	0.001	0.001	0.000	0.000	0.000	0.000
90	A	135	LYS	1	0.916	0.948	52.241	0.027	0.027	0.000	0.000	0.000	0.000
91	A	136	LYS	1	0.874	0.930	49.464	0.036	0.036	0.000	0.000	0.000	0.000
92	A	137	ALA	0	0.017	0.009	52.253	0.001	0.001	0.000	0.000	0.000	0.000
93	A	138	LYS	1	0.981	0.985	54.328	0.024	0.024	0.000	0.000	0.000	0.000
94	A	139	ALA	0	-0.003	0.011	57.562	0.001	0.001	0.000	0.000	0.000	0.000
95	A	140	MET	0	-0.033	-0.004	53.678	0.001	0.001	0.000	0.000	0.000	0.000
96	A	141	MET	0	-0.008	0.030	57.009	0.000	0.000	0.000	0.000	0.000	0.000
97	A	142	THR	0	0.018	0.017	60.231	0.001	0.001	0.000	0.000	0.000	0.000
98	A	143	LYS	1	0.955	0.975	63.424	0.019	0.019	0.000	0.000	0.000	0.000
99	A	144	GLU	-1	-0.764	-0.892	60.742	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	145	GLN	0	-0.010	-0.003	58.953	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	146	ALA	0	0.020	0.026	62.693	0.000	0.000	0.000	0.000	0.000	0.000
102	A	147	MET	0	0.019	0.001	65.136	0.000	0.000	0.000	0.000	0.000	0.000
103	A	148	LEU	0	-0.048	-0.022	59.034	0.000	0.000	0.000	0.000	0.000	0.000
104	A	149	ALA	0	-0.048	-0.024	63.487	0.000	0.000	0.000	0.000	0.000	0.000
105	A	150	ASP	-1	-0.881	-0.903	65.658	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	151	GLY	0	0.024	0.016	66.834	0.001	0.001	0.000	0.000	0.000	0.000
107	A	152	SER	0	-0.088	-0.064	67.134	0.000	0.000	0.000	0.000	0.000	0.000
108	A	153	ILE	0	-0.111	-0.044	61.606	0.000	0.000	0.000	0.000	0.000	0.000
109	A	154	LYS	1	0.962	0.970	59.651	0.019	0.019	0.000	0.000	0.000	0.000
110	A	155	GLN	0	0.010	-0.020	54.474	0.000	0.000	0.000	0.000	0.000	0.000
111	A	156	ASP	-1	-0.790	-0.875	55.021	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	157	GLN	0	0.011	0.011	56.045	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	158	TYR	0	0.053	0.008	55.529	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	159	ASP	-1	-0.827	-0.929	52.477	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	160	LYS	1	0.810	0.894	53.563	0.022	0.022	0.000	0.000	0.000	0.000
116	A	161	GLN	0	-0.023	-0.010	55.151	0.000	0.000	0.000	0.000	0.000	0.000
117	A	162	LEU	0	0.017	0.013	52.640	0.000	0.000	0.000	0.000	0.000	0.000
118	A	163	LEU	0	-0.010	-0.019	48.536	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	164	SER	0	-0.112	-0.055	52.188	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	165	LYS	1	0.802	0.880	54.900	0.024	0.024	0.000	0.000	0.000	0.000
121	A	166	ILE	0	-0.029	0.014	48.985	0.000	0.000	0.000	0.000	0.000	0.000
122	A	167	ARG	1	1.026	0.991	50.916	0.031	0.031	0.000	0.000	0.000	0.000
123	A	168	LYS	1	0.892	0.932	49.971	0.031	0.031	0.000	0.000	0.000	0.000
124	A	169	SER	0	0.028	0.019	49.623	0.000	0.000	0.000	0.000	0.000	0.000
125	A	170	GLN	0	0.017	0.005	45.181	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	171	LEU	0	-0.021	-0.018	44.394	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	172	ASP	-1	-0.814	-0.897	44.510	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	173	GLU	-1	-0.811	-0.933	41.341	-0.048	-0.048	0.000	0.000	0.000	0.000
129	A	174	LEU	0	-0.046	-0.033	39.932	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	175	SER	0	-0.031	-0.017	39.901	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	176	SER	0	0.009	-0.005	35.206	0.000	0.000	0.000	0.000	0.000	0.000
132	A	177	LYS	1	0.871	0.935	34.803	0.052	0.052	0.000	0.000	0.000	0.000
133	A	178	ASP	-1	-0.769	-0.854	35.561	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	179	LEU	0	0.023	0.001	35.899	0.000	0.000	0.000	0.000	0.000	0.000
135	A	180	GLN	0	-0.026	-0.014	29.733	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	181	VAL	0	0.031	0.020	32.726	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	182	LEU	0	-0.017	-0.003	34.922	0.000	0.000	0.000	0.000	0.000	0.000
138	A	183	ALA	0	-0.041	-0.035	31.353	0.001	0.001	0.000	0.000	0.000	0.000
139	A	184	ILE	0	-0.005	0.016	29.542	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	185	PHE	0	0.038	0.001	31.879	0.001	0.001	0.000	0.000	0.000	0.000
141	A	186	ARG	1	0.792	0.886	33.782	0.064	0.064	0.000	0.000	0.000	0.000
142	A	187	GLU	-1	-0.746	-0.866	29.743	-0.073	-0.073	0.000	0.000	0.000	0.000
143	A	188	MET	0	-0.056	-0.003	32.545	0.001	0.001	0.000	0.000	0.000	0.000
144	A	189	ASN	0	-0.006	-0.013	34.069	0.006	0.006	0.000	0.000	0.000	0.000
145	A	190	ALA	0	-0.059	-0.006	34.042	0.003	0.003	0.000	0.000	0.000	0.000
146	A	191	GLY	0	0.031	0.019	35.090	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	192	THR	0	-0.049	-0.040	36.129	0.001	0.001	0.000	0.000	0.000	0.000
148	A	193	VAL	0	-0.033	-0.027	36.764	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	194	LEU	0	-0.026	-0.014	35.852	0.002	0.002	0.000	0.000	0.000	0.000
150	A	195	ASP	-1	-0.811	-0.870	32.602	-0.035	-0.035	0.000	0.000	0.000	0.000
151	A	196	PRO	0	-0.005	-0.006	27.567	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	197	GLN	0	-0.004	-0.004	28.610	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	198	MET	0	-0.013	0.000	22.640	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	199	ILE	0	-0.017	-0.001	26.750	0.001	0.001	0.000	0.000	0.000	0.000
155	A	200	LYS	1	0.807	0.878	21.967	0.144	0.144	0.000	0.000	0.000	0.000
156	A	201	ASN	0	0.035	-0.004	18.579	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	202	GLU	-1	-0.889	-0.938	18.519	-0.175	-0.175	0.000	0.000	0.000	0.000
158	A	203	ASP	-1	-0.885	-0.955	13.427	-0.344	-0.344	0.000	0.000	0.000	0.000
159	A	204	VAL	0	-0.059	-0.015	13.163	0.031	0.031	0.000	0.000	0.000	0.000
160	A	205	SER	0	-0.005	-0.028	10.473	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	206	GLU	-1	-0.831	-0.942	8.483	-0.412	-0.412	0.000	0.000	0.000	0.000
162	A	207	LYS	1	0.890	0.924	11.191	0.341	0.341	0.000	0.000	0.000	0.000
163	A	208	GLU	-1	-0.850	-0.873	14.101	-0.234	-0.234	0.000	0.000	0.000	0.000
164	A	209	TYR	0	0.045	0.002	14.618	0.026	0.026	0.000	0.000	0.000	0.000
165	A	210	ALA	0	-0.020	-0.001	15.532	0.024	0.024	0.000	0.000	0.000	0.000
166	A	211	ALA	0	-0.002	0.019	17.253	0.018	0.018	0.000	0.000	0.000	0.000
167	A	212	VAL	0	-0.015	-0.019	19.316	0.014	0.014	0.000	0.000	0.000	0.000
168	A	213	SER	0	0.019	0.002	19.147	0.016	0.016	0.000	0.000	0.000	0.000
169	A	214	GLN	0	-0.010	0.004	21.202	0.010	0.010	0.000	0.000	0.000	0.000
170	A	215	GLN	0	-0.032	-0.031	23.955	0.011	0.011	0.000	0.000	0.000	0.000
171	A	216	LEU	0	0.000	-0.004	22.647	0.004	0.004	0.000	0.000	0.000	0.000
172	A	217	SER	0	-0.022	-0.027	23.925	0.005	0.005	0.000	0.000	0.000	0.000
173	A	218	LYS	1	0.922	0.981	26.662	0.051	0.051	0.000	0.000	0.000	0.000
174	A	219	LEU	0	-0.030	-0.006	29.531	0.004	0.004	0.000	0.000	0.000	0.000
175	A	220	PRO	0	0.035	0.017	31.272	0.000	0.000	0.000	0.000	0.000	0.000
176	A	221	GLY	0	0.035	0.009	32.539	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	222	VAL	0	-0.030	-0.001	26.756	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	223	ASN	0	-0.036	-0.015	25.297	0.005	0.005	0.000	0.000	0.000	0.000
179	A	224	THR	0	0.029	0.011	20.660	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	225	SER	0	-0.035	-0.016	19.061	0.008	0.008	0.000	0.000	0.000	0.000
181	A	226	MET	0	0.026	0.022	11.495	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	227	ASP	-1	-0.767	-0.887	14.804	-0.149	-0.149	0.000	0.000	0.000	0.000
183	A	228	TRP	0	-0.083	-0.040	6.899	-0.127	-0.127	0.000	0.000	0.000	0.000
184	A	229	ASP	-1	-0.787	-0.871	13.632	-0.137	-0.137	0.000	0.000	0.000	0.000
185	A	230	ARG	1	0.744	0.840	13.068	0.141	0.141	0.000	0.000	0.000	0.000
186	A	231	LYS	1	0.862	0.919	10.766	0.506	0.506	0.000	0.000	0.000	0.000
187	A	232	TYR	0	0.059	0.018	16.244	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	233	PRO	0	-0.043	-0.018	16.134	0.012	0.012	0.000	0.000	0.000	0.000
189	A	234	TYR	0	0.010	0.002	18.901	0.014	0.014	0.000	0.000	0.000	0.000
190	A	235	GLY	0	-0.022	-0.005	21.920	0.014	0.014	0.000	0.000	0.000	0.000
191	A	236	ASP	-1	-0.807	-0.934	23.421	-0.100	-0.100	0.000	0.000	0.000	0.000
192	A	237	THR	0	-0.076	-0.034	25.902	0.003	0.003	0.000	0.000	0.000	0.000
193	A	238	LEU	0	0.032	0.019	24.767	0.006	0.006	0.000	0.000	0.000	0.000
194	A	239	ARG	1	0.876	0.958	23.057	0.109	0.109	0.000	0.000	0.000	0.000
195	A	240	GLY	0	0.059	0.040	25.506	0.000	0.000	0.000	0.000	0.000	0.000
196	A	241	ILE	0	-0.030	-0.022	26.114	0.005	0.005	0.000	0.000	0.000	0.000
197	A	242	PHE	0	-0.002	-0.025	21.679	0.003	0.003	0.000	0.000	0.000	0.000
198	A	243	GLY	0	0.001	0.009	23.040	0.006	0.006	0.000	0.000	0.000	0.000
199	A	244	ASP	-1	-0.874	-0.908	22.209	-0.082	-0.082	0.000	0.000	0.000	0.000
200	A	245	VAL	0	-0.007	-0.013	17.995	0.011	0.011	0.000	0.000	0.000	0.000
201	A	246	SER	0	-0.042	-0.019	21.226	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	247	THR	0	-0.031	-0.039	20.826	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	248	PRO	0	0.001	-0.023	18.984	0.009	0.009	0.000	0.000	0.000	0.000
204	A	249	ALA	0	-0.016	0.018	21.459	0.007	0.007	0.000	0.000	0.000	0.000
205	A	250	GLU	-1	-0.789	-0.856	24.894	-0.045	-0.045	0.000	0.000	0.000	0.000
206	A	251	GLY	0	0.031	0.012	23.700	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	252	ILE	0	-0.038	-0.003	23.836	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	253	PRO	0	0.007	0.008	25.509	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	254	LYS	1	0.982	1.002	28.629	0.007	0.007	0.000	0.000	0.000	0.000
210	A	255	GLU	-1	-0.869	-0.945	31.078	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	256	LEU	0	-0.003	0.004	27.917	0.003	0.003	0.000	0.000	0.000	0.000
212	A	257	THR	0	-0.063	-0.057	29.918	0.004	0.004	0.000	0.000	0.000	0.000
213	A	258	GLU	-1	-0.845	-0.922	30.247	0.029	0.029	0.000	0.000	0.000	0.000
214	A	259	HIS	0	0.050	0.044	26.746	0.006	0.006	0.000	0.000	0.000	0.000
215	A	260	TYR	0	-0.018	-0.023	24.117	0.007	0.007	0.000	0.000	0.000	0.000
216	A	261	LEU	0	-0.014	-0.011	26.646	0.007	0.007	0.000	0.000	0.000	0.000
217	A	262	SER	0	-0.047	-0.029	28.822	0.008	0.008	0.000	0.000	0.000	0.000
218	A	263	LYS	1	0.822	0.904	24.987	-0.041	-0.041	0.000	0.000	0.000	0.000
219	A	264	GLY	0	-0.002	0.004	25.121	0.010	0.010	0.000	0.000	0.000	0.000
220	A	265	TYR	0	-0.117	-0.084	20.280	0.014	0.014	0.000	0.000	0.000	0.000
221	A	266	SER	0	-0.015	-0.018	22.726	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	267	ARG	1	0.956	0.948	24.255	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	268	ASN	0	0.010	0.012	22.896	0.000	0.000	0.000	0.000	0.000	0.000
224	A	269	ASP	-1	-0.787	-0.875	19.524	0.039	0.039	0.000	0.000	0.000	0.000
225	A	270	ARG	1	0.793	0.884	17.025	0.117	0.117	0.000	0.000	0.000	0.000
226	A	271	VAL	0	-0.019	0.001	18.905	0.005	0.005	0.000	0.000	0.000	0.000
227	A	272	GLY	0	0.016	0.008	21.146	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	273	LYS	1	0.829	0.894	22.392	0.064	0.064	0.000	0.000	0.000	0.000
229	A	274	SER	0	-0.029	-0.032	25.706	0.002	0.002	0.000	0.000	0.000	0.000
230	A	275	TYR	0	0.062	0.007	26.049	0.006	0.006	0.000	0.000	0.000	0.000
231	A	276	LEU	0	-0.005	0.020	21.672	0.007	0.007	0.000	0.000	0.000	0.000
232	A	277	GLU	-1	-0.760	-0.869	17.973	-0.091	-0.091	0.000	0.000	0.000	0.000
233	A	278	TYR	0	-0.067	-0.030	21.537	0.008	0.008	0.000	0.000	0.000	0.000
234	A	279	GLN	0	-0.022	-0.009	24.280	0.007	0.007	0.000	0.000	0.000	0.000
235	A	280	TYR	0	-0.051	-0.068	20.023	0.015	0.015	0.000	0.000	0.000	0.000
236	A	281	GLU	-1	-0.662	-0.774	19.600	0.017	0.017	0.000	0.000	0.000	0.000
237	A	282	ASP	-1	-0.863	-0.927	19.109	0.071	0.071	0.000	0.000	0.000	0.000
238	A	283	VAL	0	-0.083	-0.050	17.229	0.028	0.028	0.000	0.000	0.000	0.000
239	A	284	LEU	0	0.028	0.024	15.265	0.027	0.027	0.000	0.000	0.000	0.000
240	A	285	ARG	1	0.909	0.970	14.477	-0.124	-0.124	0.000	0.000	0.000	0.000
241	A	286	GLY	0	0.055	0.026	11.918	0.038	0.038	0.000	0.000	0.000	0.000
242	A	287	LYS	1	0.893	0.944	12.462	-0.345	-0.345	0.000	0.000	0.000	0.000
243	A	288	LYS	1	0.839	0.912	12.164	-0.034	-0.034	0.000	0.000	0.000	0.000
244	A	289	LYS	1	0.894	0.941	9.852	-0.161	-0.161	0.000	0.000	0.000	0.000
245	A	290	GLU	-1	-0.890	-0.954	12.892	0.056	0.056	0.000	0.000	0.000	0.000
246	A	291	MET	0	-0.024	0.007	14.744	0.058	0.058	0.000	0.000	0.000	0.000
247	A	292	LYS	1	0.857	0.922	17.660	-0.143	-0.143	0.000	0.000	0.000	0.000
248	A	293	TYR	0	0.018	0.008	16.450	0.018	0.018	0.000	0.000	0.000	0.000
249	A	294	THR	0	-0.019	-0.008	22.836	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	295	THR	0	-0.006	-0.019	26.152	0.003	0.003	0.000	0.000	0.000	0.000
251	A	296	ASP	-1	-0.847	-0.884	28.426	0.039	0.039	0.000	0.000	0.000	0.000
252	A	297	LYS	1	0.922	0.923	31.396	-0.040	-0.040	0.000	0.000	0.000	0.000
253	A	298	SER	0	-0.066	-0.038	32.546	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	299	GLY	0	-0.014	-0.006	29.451	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	300	LYS	1	0.861	0.935	27.417	-0.043	-0.043	0.000	0.000	0.000	0.000
256	A	301	VAL	0	0.020	-0.003	22.352	0.002	0.002	0.000	0.000	0.000	0.000
257	A	302	THR	0	-0.074	-0.045	25.643	0.001	0.001	0.000	0.000	0.000	0.000
258	A	303	SER	0	0.018	0.009	24.561	0.008	0.008	0.000	0.000	0.000	0.000
259	A	304	SER	0	-0.007	-0.011	19.475	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	305	GLU	-1	-0.828	-0.890	19.683	0.150	0.150	0.000	0.000	0.000	0.000
261	A	306	VAL	0	0.009	-0.010	14.292	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	307	LEU	0	-0.010	0.001	17.149	0.002	0.002	0.000	0.000	0.000	0.000
263	A	308	ASN	0	-0.017	-0.023	14.173	0.016	0.016	0.000	0.000	0.000	0.000
264	A	309	PRO	0	0.017	0.019	11.064	-0.027	-0.027	0.000	0.000	0.000	0.000
265	A	310	GLY	0	0.015	0.004	9.351	-0.052	-0.052	0.000	0.000	0.000	0.000
266	A	311	ALA	0	-0.052	-0.026	8.537	0.311	0.311	0.000	0.000	0.000	0.000
267	A	312	ARG	1	0.889	0.931	3.437	1.210	1.771	0.006	-0.236	-0.331	0.000
268	A	313	GLY	0	0.001	0.021	8.776	0.068	0.068	0.000	0.000	0.000	0.000
269	A	314	GLN	0	-0.051	-0.024	10.593	0.020	0.020	0.000	0.000	0.000	0.000
270	A	315	ASP	-1	-0.764	-0.862	11.031	-0.239	-0.239	0.000	0.000	0.000	0.000
271	A	316	LEU	0	-0.039	-0.017	13.356	0.039	0.039	0.000	0.000	0.000	0.000
272	A	317	LYS	1	0.858	0.950	17.132	0.015	0.015	0.000	0.000	0.000	0.000
273	A	318	LEU	0	0.015	0.002	19.270	0.017	0.017	0.000	0.000	0.000	0.000
274	A	319	THR	0	-0.054	-0.050	22.735	0.000	0.000	0.000	0.000	0.000	0.000
275	A	320	ILE	0	0.034	0.027	25.436	0.000	0.000	0.000	0.000	0.000	0.000
276	A	321	ASP	-1	-0.789	-0.870	24.938	-0.075	-0.075	0.000	0.000	0.000	0.000
277	A	322	ILE	0	0.006	-0.016	22.947	0.004	0.004	0.000	0.000	0.000	0.000
278	A	323	ASP	-1	-0.815	-0.878	25.995	-0.096	-0.096	0.000	0.000	0.000	0.000
279	A	324	LEU	0	-0.011	-0.005	28.314	0.004	0.004	0.000	0.000	0.000	0.000
280	A	325	GLN	0	-0.024	-0.024	28.097	0.004	0.004	0.000	0.000	0.000	0.000
281	A	326	LYS	1	0.858	0.915	25.912	0.098	0.098	0.000	0.000	0.000	0.000
282	A	327	GLU	-1	-0.788	-0.907	30.436	-0.050	-0.050	0.000	0.000	0.000	0.000
283	A	328	VAL	0	-0.012	0.003	33.258	0.004	0.004	0.000	0.000	0.000	0.000
284	A	329	GLU	-1	-0.805	-0.916	31.273	-0.050	-0.050	0.000	0.000	0.000	0.000
285	A	330	ALA	0	-0.021	-0.001	34.352	0.002	0.002	0.000	0.000	0.000	0.000
286	A	331	LEU	0	0.016	-0.005	36.104	0.003	0.003	0.000	0.000	0.000	0.000
287	A	332	LEU	0	-0.007	0.011	36.340	0.003	0.003	0.000	0.000	0.000	0.000
288	A	333	ASP	-1	-0.846	-0.925	37.681	-0.044	-0.044	0.000	0.000	0.000	0.000
289	A	334	LYS	1	0.795	0.889	38.908	0.047	0.047	0.000	0.000	0.000	0.000
290	A	335	GLN	0	0.080	0.027	42.015	0.001	0.001	0.000	0.000	0.000	0.000
291	A	336	ILE	0	-0.009	-0.009	40.391	0.002	0.002	0.000	0.000	0.000	0.000
292	A	337	LYS	1	0.804	0.888	44.249	0.032	0.032	0.000	0.000	0.000	0.000
293	A	338	LYS	1	0.823	0.933	45.912	0.029	0.029	0.000	0.000	0.000	0.000
294	A	339	LEU	0	0.012	0.033	47.724	0.001	0.001	0.000	0.000	0.000	0.000
295	A	340	ARG	1	1.002	1.004	49.446	0.026	0.026	0.000	0.000	0.000	0.000
296	A	341	SER	0	-0.074	-0.064	50.511	0.001	0.001	0.000	0.000	0.000	0.000
297	A	342	GLN	0	0.028	0.022	52.123	0.000	0.000	0.000	0.000	0.000	0.000
298	A	343	GLY	0	0.063	0.038	54.744	0.001	0.001	0.000	0.000	0.000	0.000
299	A	344	ALA	0	0.004	-0.014	50.951	0.000	0.000	0.000	0.000	0.000	0.000
300	A	345	LYS	1	0.866	0.927	50.218	0.021	0.021	0.000	0.000	0.000	0.000
301	A	346	ASP	-1	-0.789	-0.882	50.719	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	347	MET	0	-0.009	0.022	46.735	0.000	0.000	0.000	0.000	0.000	0.000
303	A	348	ASP	-1	-0.771	-0.848	45.800	-0.023	-0.023	0.000	0.000	0.000	0.000
304	A	349	ASN	0	-0.044	-0.038	42.185	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	350	ALA	0	-0.008	0.006	41.315	0.002	0.002	0.000	0.000	0.000	0.000
306	A	351	MET	0	-0.045	0.001	38.729	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	352	MET	0	-0.002	0.001	37.717	0.001	0.001	0.000	0.000	0.000	0.000
308	A	353	VAL	0	-0.005	-0.002	35.324	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	354	VAL	0	0.042	0.018	34.334	0.002	0.002	0.000	0.000	0.000	0.000
310	A	355	GLN	0	0.031	0.033	33.895	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	356	ASN	0	0.026	0.017	33.483	0.003	0.003	0.000	0.000	0.000	0.000
312	A	357	PRO	0	-0.024	-0.012	35.265	0.002	0.002	0.000	0.000	0.000	0.000
313	A	358	LYS	1	0.912	0.961	36.999	0.006	0.006	0.000	0.000	0.000	0.000
314	A	359	ASN	0	-0.035	-0.014	30.602	0.001	0.001	0.000	0.000	0.000	0.000
315	A	360	GLY	0	0.012	0.015	32.521	0.002	0.002	0.000	0.000	0.000	0.000
316	A	361	ASP	-1	-0.825	-0.910	29.229	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	362	ILE	0	0.011	0.006	29.963	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	363	LEU	0	-0.017	-0.008	29.331	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	364	ALA	0	-0.028	0.001	30.933	0.002	0.002	0.000	0.000	0.000	0.000
320	A	365	LEU	0	0.017	0.026	29.919	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	366	ALA	0	0.016	-0.008	33.486	0.004	0.004	0.000	0.000	0.000	0.000
322	A	367	GLY	0	0.029	0.030	35.256	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	368	LYS	1	0.952	0.980	37.789	0.040	0.040	0.000	0.000	0.000	0.000
324	A	369	GLN	0	0.009	-0.014	40.402	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	370	ILE	0	0.022	0.017	41.250	0.002	0.002	0.000	0.000	0.000	0.000
326	A	371	ASN	0	-0.062	-0.030	44.486	0.000	0.000	0.000	0.000	0.000	0.000
327	A	372	LYS	1	0.915	0.941	47.213	0.024	0.024	0.000	0.000	0.000	0.000
328	A	373	SER	0	-0.001	-0.015	45.444	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	374	GLY	0	-0.004	-0.006	44.865	0.001	0.001	0.000	0.000	0.000	0.000
330	A	375	LYS	1	0.887	0.958	35.747	0.051	0.051	0.000	0.000	0.000	0.000
331	A	376	MET	0	0.052	0.036	37.807	0.002	0.002	0.000	0.000	0.000	0.000
332	A	377	THR	0	-0.072	-0.031	34.902	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	378	ASP	-1	-0.818	-0.904	32.288	-0.056	-0.056	0.000	0.000	0.000	0.000
334	A	379	TYR	0	-0.085	-0.073	34.420	0.001	0.001	0.000	0.000	0.000	0.000
335	A	380	ASP	-1	-0.737	-0.846	29.609	-0.049	-0.049	0.000	0.000	0.000	0.000
336	A	381	ILE	0	0.010	-0.003	30.634	0.004	0.004	0.000	0.000	0.000	0.000
337	A	382	GLY	0	-0.013	0.007	33.175	0.004	0.004	0.000	0.000	0.000	0.000
338	A	383	THR	0	-0.019	-0.036	34.069	0.004	0.004	0.000	0.000	0.000	0.000
339	A	384	PHE	0	0.011	-0.019	31.039	0.003	0.003	0.000	0.000	0.000	0.000
340	A	385	THR	0	0.032	0.015	34.637	0.003	0.003	0.000	0.000	0.000	0.000
341	A	386	SER	0	-0.039	0.014	37.378	0.001	0.001	0.000	0.000	0.000	0.000
342	A	387	GLN	0	0.035	0.026	40.524	0.000	0.000	0.000	0.000	0.000	0.000
343	A	388	PHE	0	0.040	0.007	41.508	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	389	ALA	0	0.035	0.023	46.849	0.001	0.001	0.000	0.000	0.000	0.000
345	A	390	VAL	0	0.024	0.014	48.077	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	391	GLY	0	0.040	0.023	50.009	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	392	SER	0	0.002	-0.035	52.629	0.001	0.001	0.000	0.000	0.000	0.000
348	A	393	SER	0	0.045	0.036	48.824	0.000	0.000	0.000	0.000	0.000	0.000
349	A	394	VAL	0	0.020	0.023	49.875	0.000	0.000	0.000	0.000	0.000	0.000
350	A	395	LYS	1	0.802	0.919	51.548	0.009	0.009	0.000	0.000	0.000	0.000
351	A	396	GLY	0	0.062	0.037	52.229	0.000	0.000	0.000	0.000	0.000	0.000
352	A	397	GLY	0	0.026	0.007	51.217	0.001	0.001	0.000	0.000	0.000	0.000
353	A	398	THR	0	-0.024	-0.013	51.931	0.001	0.001	0.000	0.000	0.000	0.000
354	A	399	LEU	0	0.010	0.013	55.456	0.001	0.001	0.000	0.000	0.000	0.000
355	A	400	LEU	0	0.015	0.011	50.567	0.001	0.001	0.000	0.000	0.000	0.000
356	A	401	ALA	0	0.028	0.013	54.695	0.001	0.001	0.000	0.000	0.000	0.000
357	A	402	GLY	0	0.002	0.007	55.958	0.001	0.001	0.000	0.000	0.000	0.000
358	A	403	TYR	0	0.005	-0.017	56.371	0.000	0.000	0.000	0.000	0.000	0.000
359	A	404	GLN	0	-0.001	0.000	52.518	0.001	0.001	0.000	0.000	0.000	0.000
360	A	405	ASN	0	-0.033	-0.023	57.547	0.001	0.001	0.000	0.000	0.000	0.000
361	A	406	LYS	1	0.817	0.907	60.275	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	407	ALA	0	0.011	0.026	62.541	0.000	0.000	0.000	0.000	0.000	0.000
363	A	408	ILE	0	-0.023	-0.010	60.616	0.000	0.000	0.000	0.000	0.000	0.000
364	A	409	LYS	1	0.932	0.972	63.393	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	410	VAL	0	0.019	0.003	59.283	0.000	0.000	0.000	0.000	0.000	0.000
366	A	411	GLY	0	-0.002	-0.004	61.859	0.000	0.000	0.000	0.000	0.000	0.000
367	A	412	GLU	-1	-0.848	-0.917	63.764	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	413	THR	0	0.059	0.017	66.053	0.000	0.000	0.000	0.000	0.000	0.000
369	A	414	MET	0	-0.069	-0.018	68.361	0.000	0.000	0.000	0.000	0.000	0.000
370	A	415	VAL	0	0.069	0.024	69.054	0.000	0.000	0.000	0.000	0.000	0.000
371	A	416	ASP	-1	-0.852	-0.921	67.029	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	417	GLU	-1	-0.791	-0.882	70.130	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	418	PRO	0	-0.061	-0.045	70.185	0.000	0.000	0.000	0.000	0.000	0.000
374	A	419	LEU	0	-0.027	-0.003	68.336	0.000	0.000	0.000	0.000	0.000	0.000
375	A	420	HIS	0	0.015	-0.001	71.993	0.000	0.000	0.000	0.000	0.000	0.000
376	A	421	PHE	0	0.015	0.004	69.530	0.000	0.000	0.000	0.000	0.000	0.000
377	A	422	GLN	0	0.022	0.002	74.656	0.000	0.000	0.000	0.000	0.000	0.000
378	A	423	GLY	0	-0.004	0.015	74.989	0.000	0.000	0.000	0.000	0.000	0.000
379	A	424	GLY	0	-0.014	-0.001	71.666	0.000	0.000	0.000	0.000	0.000	0.000
380	A	425	LEU	0	0.007	-0.014	71.341	0.000	0.000	0.000	0.000	0.000	0.000
381	A	426	THR	0	-0.005	0.016	66.578	0.000	0.000	0.000	0.000	0.000	0.000
382	A	427	LYS	1	0.888	0.941	67.566	0.007	0.007	0.000	0.000	0.000	0.000
383	A	428	ARG	1	0.860	0.931	64.602	0.006	0.006	0.000	0.000	0.000	0.000
384	A	429	SER	0	0.048	-0.004	60.800	0.000	0.000	0.000	0.000	0.000	0.000
385	A	430	TYR	0	-0.032	-0.021	63.557	0.000	0.000	0.000	0.000	0.000	0.000
386	A	431	PHE	0	0.015	0.024	65.449	0.000	0.000	0.000	0.000	0.000	0.000
387	A	432	ASN	0	-0.003	-0.009	67.182	0.000	0.000	0.000	0.000	0.000	0.000
388	A	433	LYS	1	0.910	0.961	70.531	0.008	0.008	0.000	0.000	0.000	0.000
389	A	434	ASN	0	0.049	0.018	74.362	0.000	0.000	0.000	0.000	0.000	0.000
390	A	435	GLY	0	0.040	0.032	73.007	0.000	0.000	0.000	0.000	0.000	0.000
391	A	436	HIS	0	-0.034	-0.061	73.564	0.000	0.000	0.000	0.000	0.000	0.000
392	A	437	VAL	0	-0.013	0.008	69.881	0.000	0.000	0.000	0.000	0.000	0.000
393	A	438	SER	0	0.027	0.014	70.729	0.000	0.000	0.000	0.000	0.000	0.000
394	A	439	ILE	0	-0.018	-0.002	64.065	0.000	0.000	0.000	0.000	0.000	0.000
395	A	440	ASN	0	-0.002	-0.007	62.983	0.000	0.000	0.000	0.000	0.000	0.000
396	A	441	ASP	-1	-0.688	-0.814	59.454	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	442	LYS	1	0.901	0.946	57.813	0.004	0.004	0.000	0.000	0.000	0.000
398	A	443	GLN	0	0.075	0.021	59.121	0.000	0.000	0.000	0.000	0.000	0.000
399	A	444	ALA	0	-0.021	-0.003	60.951	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	445	LEU	0	-0.027	-0.011	54.553	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	446	MET	0	0.016	0.020	56.947	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	447	HIS	0	0.011	-0.002	58.305	0.000	0.000	0.000	0.000	0.000	0.000
403	A	448	SER	0	-0.014	-0.003	57.255	0.000	0.000	0.000	0.000	0.000	0.000
404	A	449	SER	0	0.005	0.017	58.734	0.000	0.000	0.000	0.000	0.000	0.000
405	A	450	ASN	0	0.079	0.018	60.077	0.000	0.000	0.000	0.000	0.000	0.000
406	A	451	VAL	0	-0.015	0.015	62.033	0.000	0.000	0.000	0.000	0.000	0.000
407	A	452	TYR	0	0.011	-0.016	61.950	0.001	0.001	0.000	0.000	0.000	0.000
408	A	453	MET	0	-0.022	0.000	58.004	0.001	0.001	0.000	0.000	0.000	0.000
409	A	454	PHE	0	0.062	0.025	61.724	0.000	0.000	0.000	0.000	0.000	0.000
410	A	455	LYS	1	0.845	0.934	64.386	0.003	0.003	0.000	0.000	0.000	0.000
411	A	456	THR	0	-0.019	-0.017	60.573	0.000	0.000	0.000	0.000	0.000	0.000
412	A	457	ALA	0	0.033	0.018	61.641	0.001	0.001	0.000	0.000	0.000	0.000
413	A	458	LEU	0	0.029	0.023	63.029	0.000	0.000	0.000	0.000	0.000	0.000
414	A	459	LYS	1	0.828	0.902	65.948	0.001	0.001	0.000	0.000	0.000	0.000
415	A	460	LEU	0	-0.066	-0.029	59.413	0.001	0.001	0.000	0.000	0.000	0.000
416	A	461	ALA	0	-0.038	-0.038	64.039	0.001	0.001	0.000	0.000	0.000	0.000
417	A	462	GLY	0	-0.043	-0.004	66.218	0.000	0.000	0.000	0.000	0.000	0.000
418	A	463	ASP	-1	-0.862	-0.938	69.193	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	464	PRO	0	-0.016	-0.027	70.175	0.000	0.000	0.000	0.000	0.000	0.000
420	A	465	TYR	0	0.005	0.004	70.697	0.000	0.000	0.000	0.000	0.000	0.000
421	A	466	TYR	0	0.030	0.023	72.347	0.000	0.000	0.000	0.000	0.000	0.000
422	A	467	SER	0	-0.025	-0.031	75.906	0.000	0.000	0.000	0.000	0.000	0.000
423	A	468	GLY	0	0.014	0.011	76.589	0.000	0.000	0.000	0.000	0.000	0.000
424	A	469	MET	0	-0.016	0.036	71.836	0.000	0.000	0.000	0.000	0.000	0.000
425	A	470	ALA	0	-0.021	-0.021	75.268	0.000	0.000	0.000	0.000	0.000	0.000
426	A	471	LEU	0	-0.002	0.000	67.516	0.000	0.000	0.000	0.000	0.000	0.000
427	A	472	PRO	0	0.009	0.009	68.066	0.000	0.000	0.000	0.000	0.000	0.000
428	A	473	SER	0	0.027	-0.003	68.745	0.000	0.000	0.000	0.000	0.000	0.000
429	A	474	ASP	-1	-0.824	-0.873	65.493	0.001	0.001	0.000	0.000	0.000	0.000
430	A	475	ILE	0	-0.011	0.005	61.760	0.000	0.000	0.000	0.000	0.000	0.000
431	A	476	SER	0	0.001	-0.025	61.359	0.000	0.000	0.000	0.000	0.000	0.000
432	A	477	SER	0	-0.064	-0.027	60.274	0.000	0.000	0.000	0.000	0.000	0.000
433	A	478	PRO	0	0.019	0.002	60.303	0.000	0.000	0.000	0.000	0.000	0.000
434	A	479	ALA	0	0.088	0.047	58.161	0.000	0.000	0.000	0.000	0.000	0.000
435	A	480	GLN	0	0.018	0.011	56.002	0.001	0.001	0.000	0.000	0.000	0.000
436	A	481	LYS	1	0.840	0.937	55.549	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	482	LEU	0	0.022	0.013	55.766	0.000	0.000	0.000	0.000	0.000	0.000
438	A	483	ARG	1	0.786	0.847	52.259	0.001	0.001	0.000	0.000	0.000	0.000
439	A	484	ARG	1	0.883	0.932	51.243	-0.006	-0.006	0.000	0.000	0.000	0.000
440	A	485	GLY	0	0.009	0.020	51.096	0.001	0.001	0.000	0.000	0.000	0.000
441	A	486	LEU	0	0.009	0.005	50.156	0.000	0.000	0.000	0.000	0.000	0.000
442	A	487	ASN	0	0.031	-0.007	47.002	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	488	GLN	0	-0.049	-0.017	45.797	0.001	0.001	0.000	0.000	0.000	0.000
444	A	489	VAL	0	0.007	0.006	45.527	0.000	0.000	0.000	0.000	0.000	0.000
445	A	490	GLY	0	0.046	0.016	43.172	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	491	LEU	0	-0.083	-0.025	43.994	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	492	GLY	0	0.078	0.035	45.549	0.001	0.001	0.000	0.000	0.000	0.000
448	A	493	VAL	0	-0.079	-0.045	42.609	0.001	0.001	0.000	0.000	0.000	0.000
449	A	494	LYS	1	0.842	0.931	36.867	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	495	THR	0	-0.048	-0.047	36.778	0.001	0.001	0.000	0.000	0.000	0.000
451	A	496	GLY	0	0.025	-0.007	35.434	0.002	0.002	0.000	0.000	0.000	0.000
452	A	497	ILE	0	-0.006	0.022	30.586	0.003	0.003	0.000	0.000	0.000	0.000
453	A	498	ASP	-1	-0.737	-0.824	26.293	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	499	LEU	0	-0.008	-0.018	26.746	-0.006	-0.006	0.000	0.000	0.000	0.000
455	A	500	PRO	0	0.024	0.040	28.306	0.003	0.003	0.000	0.000	0.000	0.000
456	A	501	ASN	0	-0.022	-0.032	31.307	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	502	GLU	-1	-0.719	-0.823	34.597	-0.004	-0.004	0.000	0.000	0.000	0.000
458	A	503	THR	0	-0.047	-0.036	36.330	0.003	0.003	0.000	0.000	0.000	0.000
459	A	504	ARG	1	0.946	0.972	40.196	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	505	GLY	0	0.098	0.053	42.972	0.000	0.000	0.000	0.000	0.000	0.000
461	A	506	GLN	0	-0.100	-0.042	45.854	0.000	0.000	0.000	0.000	0.000	0.000
462	A	507	ILE	0	-0.064	-0.037	47.292	0.000	0.000	0.000	0.000	0.000	0.000
463	A	508	GLU	-1	-0.790	-0.846	51.091	-0.004	-0.004	0.000	0.000	0.000	0.000
464	A	509	PRO	0	0.002	-0.012	54.312	0.000	0.000	0.000	0.000	0.000	0.000
465	A	510	LEU	0	-0.028	-0.005	57.247	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	511	THR	0	-0.017	-0.013	59.364	0.000	0.000	0.000	0.000	0.000	0.000
467	A	512	ASN	0	0.075	0.022	62.819	0.000	0.000	0.000	0.000	0.000	0.000
468	A	513	ASN	0	0.021	0.021	62.651	0.000	0.000	0.000	0.000	0.000	0.000
469	A	514	PRO	0	0.056	0.008	63.124	0.000	0.000	0.000	0.000	0.000	0.000
470	A	515	GLY	0	0.014	0.024	64.198	0.000	0.000	0.000	0.000	0.000	0.000
471	A	516	ASN	0	0.079	0.030	59.263	0.000	0.000	0.000	0.000	0.000	0.000
472	A	517	TYR	0	-0.058	-0.038	59.074	0.000	0.000	0.000	0.000	0.000	0.000
473	A	518	LEU	0	-0.005	-0.002	60.184	0.000	0.000	0.000	0.000	0.000	0.000
474	A	519	ASP	-1	-0.851	-0.918	58.794	-0.006	-0.006	0.000	0.000	0.000	0.000
475	A	520	LEU	0	-0.050	-0.010	53.466	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	521	SER	0	-0.089	-0.066	55.760	0.000	0.000	0.000	0.000	0.000	0.000
477	A	522	ILE	0	-0.088	-0.036	57.316	0.000	0.000	0.000	0.000	0.000	0.000
478	A	523	GLY	0	0.018	0.002	53.474	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	524	GLN	0	-0.068	-0.064	53.251	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	525	TYR	0	-0.003	-0.030	54.702	0.000	0.000	0.000	0.000	0.000	0.000
481	A	526	ASP	-1	-0.765	-0.853	50.801	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	527	THR	0	-0.012	-0.003	48.327	0.000	0.000	0.000	0.000	0.000	0.000
483	A	528	TYR	0	-0.016	-0.024	45.560	0.001	0.001	0.000	0.000	0.000	0.000
484	A	529	THR	0	-0.013	0.007	39.346	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	530	PRO	0	0.002	0.007	39.268	0.001	0.001	0.000	0.000	0.000	0.000
486	A	531	LEU	0	0.058	0.043	34.766	0.000	0.000	0.000	0.000	0.000	0.000
487	A	532	GLN	0	-0.030	-0.024	38.645	0.000	0.000	0.000	0.000	0.000	0.000
488	A	533	LEU	0	-0.012	-0.005	41.647	0.001	0.001	0.000	0.000	0.000	0.000
489	A	534	SER	0	-0.007	-0.016	38.116	0.000	0.000	0.000	0.000	0.000	0.000
490	A	535	GLN	0	-0.005	0.006	38.319	0.001	0.001	0.000	0.000	0.000	0.000
491	A	536	TYR	0	-0.001	-0.027	40.454	0.002	0.002	0.000	0.000	0.000	0.000
492	A	537	VAL	0	-0.007	-0.008	42.500	0.001	0.001	0.000	0.000	0.000	0.000
493	A	538	SER	0	-0.020	-0.020	39.452	0.000	0.000	0.000	0.000	0.000	0.000
494	A	539	THR	0	-0.045	-0.013	41.489	0.001	0.001	0.000	0.000	0.000	0.000
495	A	540	ILE	0	-0.024	-0.002	43.621	0.001	0.001	0.000	0.000	0.000	0.000
496	A	541	ALA	0	0.008	0.012	42.508	0.000	0.000	0.000	0.000	0.000	0.000
497	A	542	ASN	0	-0.023	-0.016	40.025	0.000	0.000	0.000	0.000	0.000	0.000
498	A	543	ASP	-1	-0.760	-0.865	43.223	0.001	0.001	0.000	0.000	0.000	0.000
499	A	544	GLY	0	0.010	-0.004	46.129	0.001	0.001	0.000	0.000	0.000	0.000
500	A	545	TYR	0	-0.025	-0.023	41.966	0.001	0.001	0.000	0.000	0.000	0.000
501	A	546	ARG	1	0.842	0.915	40.840	-0.005	-0.005	0.000	0.000	0.000	0.000
502	A	547	ILE	0	0.013	0.019	35.376	0.002	0.002	0.000	0.000	0.000	0.000
503	A	548	GLN	0	-0.015	0.005	32.529	0.000	0.000	0.000	0.000	0.000	0.000
504	A	549	PRO	0	-0.031	-0.014	33.656	0.000	0.000	0.000	0.000	0.000	0.000
505	A	550	HIS	1	0.777	0.866	27.369	0.004	0.004	0.000	0.000	0.000	0.000
506	A	551	ILE	0	0.061	0.023	25.461	-0.003	-0.003	0.000	0.000	0.000	0.000
507	A	552	GLY	0	0.040	0.028	23.368	-0.008	-0.008	0.000	0.000	0.000	0.000
508	A	553	LEU	0	-0.067	-0.026	22.661	0.005	0.005	0.000	0.000	0.000	0.000
509	A	554	THR	0	-0.023	-0.048	19.164	0.007	0.007	0.000	0.000	0.000	0.000
510	A	555	ILE	0	0.016	0.030	16.873	-0.015	-0.015	0.000	0.000	0.000	0.000
511	A	556	HIS	0	0.006	0.001	13.749	-0.007	-0.007	0.000	0.000	0.000	0.000
512	A	557	GLU	-1	-0.783	-0.877	11.082	0.552	0.552	0.000	0.000	0.000	0.000
513	A	558	SER	0	-0.041	-0.039	7.135	-0.109	-0.109	0.000	0.000	0.000	0.000
514	A	559	THR	0	-0.008	-0.042	5.431	0.063	0.063	0.000	0.000	0.000	0.000
515	A	560	ASN	0	-0.070	-0.059	1.929	-4.256	-7.046	10.999	-3.826	-4.382	-0.034
516	A	561	LYS	1	0.906	0.967	4.277	-0.004	0.228	-0.001	-0.023	-0.208	0.000
517	A	562	ASP	-1	-0.755	-0.826	6.646	-0.063	-0.063	0.000	0.000	0.000	0.000
518	A	563	GLU	-1	-0.871	-0.926	9.516	-0.418	-0.418	0.000	0.000	0.000	0.000
519	A	564	VAL	0	-0.027	-0.019	12.223	0.035	0.035	0.000	0.000	0.000	0.000
520	A	565	GLY	0	0.045	0.056	11.076	0.014	0.014	0.000	0.000	0.000	0.000
521	A	566	PRO	0	0.011	-0.001	11.593	-0.035	-0.035	0.000	0.000	0.000	0.000
522	A	567	LEU	0	-0.027	-0.017	14.652	0.007	0.007	0.000	0.000	0.000	0.000
523	A	568	LYS	1	0.818	0.892	14.967	-0.258	-0.258	0.000	0.000	0.000	0.000
524	A	569	LYS	1	0.948	0.963	18.517	-0.074	-0.074	0.000	0.000	0.000	0.000
525	A	570	LYS	1	0.906	0.960	21.447	-0.028	-0.028	0.000	0.000	0.000	0.000
526	A	571	ILE	0	-0.036	-0.001	22.391	0.006	0.006	0.000	0.000	0.000	0.000
527	A	572	ASN	0	-0.009	-0.020	25.816	-0.008	-0.008	0.000	0.000	0.000	0.000
528	A	573	GLY	0	0.073	0.043	29.513	0.000	0.000	0.000	0.000	0.000	0.000
529	A	574	THR	0	-0.032	-0.022	32.761	0.002	0.002	0.000	0.000	0.000	0.000
530	A	575	VAL	0	0.014	0.007	34.961	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	576	LEU	0	-0.028	-0.006	36.879	0.002	0.002	0.000	0.000	0.000	0.000
532	A	577	ASN	0	-0.051	-0.035	40.285	0.001	0.001	0.000	0.000	0.000	0.000
533	A	578	LYS	1	0.882	0.965	43.567	-0.007	-0.007	0.000	0.000	0.000	0.000
534	A	579	VAL	0	-0.028	0.001	46.161	0.000	0.000	0.000	0.000	0.000	0.000
535	A	580	ASN	0	-0.032	-0.009	49.015	0.001	0.001	0.000	0.000	0.000	0.000
536	A	581	ASN	0	-0.059	-0.050	52.132	0.000	0.000	0.000	0.000	0.000	0.000
537	A	582	THR	0	-0.026	-0.042	52.747	0.000	0.000	0.000	0.000	0.000	0.000
538	A	583	GLU	-1	-0.791	-0.915	50.982	0.003	0.003	0.000	0.000	0.000	0.000
539	A	584	LYS	1	0.939	0.964	53.809	-0.004	-0.004	0.000	0.000	0.000	0.000
540	A	585	GLU	-1	-0.816	-0.871	55.471	0.002	0.002	0.000	0.000	0.000	0.000
541	A	586	ILE	0	0.005	0.004	49.513	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	587	LYS	1	0.866	0.918	49.623	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	588	GLN	0	-0.023	-0.003	53.404	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	589	ILE	0	-0.010	0.003	51.436	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	590	GLN	0	-0.040	-0.027	48.059	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	591	GLU	-1	-0.811	-0.894	51.708	-0.007	-0.007	0.000	0.000	0.000	0.000
547	A	592	GLY	0	0.015	-0.004	55.029	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	593	PHE	0	-0.026	-0.028	48.339	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	594	LYS	1	0.914	0.957	52.095	0.007	0.007	0.000	0.000	0.000	0.000
550	A	595	MET	0	-0.026	0.005	53.007	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	596	ALA	0	-0.008	-0.005	53.607	0.000	0.000	0.000	0.000	0.000	0.000
552	A	597	PHE	0	-0.070	-0.035	47.542	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	598	ASN	0	0.031	-0.003	51.450	0.000	0.000	0.000	0.000	0.000	0.000
554	A	599	ASP	-1	-0.869	-0.927	54.899	-0.009	-0.009	0.000	0.000	0.000	0.000
555	A	600	LYS	1	0.788	0.875	58.480	0.009	0.009	0.000	0.000	0.000	0.000
556	A	601	ASP	-1	-0.819	-0.885	60.683	-0.009	-0.009	0.000	0.000	0.000	0.000
557	A	602	GLY	0	-0.015	-0.002	57.272	0.000	0.000	0.000	0.000	0.000	0.000
558	A	603	THR	0	-0.014	-0.029	56.347	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	604	GLY	0	0.032	0.042	52.764	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	605	TYR	0	0.007	0.020	52.899	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	606	VAL	0	-0.035	-0.036	54.446	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	607	SER	0	-0.050	-0.027	49.441	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	608	PHE	0	-0.014	-0.024	45.735	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	609	LYS	1	0.882	0.961	50.635	0.016	0.016	0.000	0.000	0.000	0.000
565	A	610	ASP	-1	-0.790	-0.903	50.785	-0.015	-0.015	0.000	0.000	0.000	0.000
566	A	611	THR	0	-0.094	-0.047	46.978	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	612	VAL	0	0.008	0.008	43.051	0.001	0.001	0.000	0.000	0.000	0.000
568	A	613	VAL	0	0.002	0.011	43.268	0.001	0.001	0.000	0.000	0.000	0.000
569	A	614	PRO	0	0.014	0.026	46.032	0.000	0.000	0.000	0.000	0.000	0.000
570	A	615	THR	0	-0.031	-0.025	45.248	0.000	0.000	0.000	0.000	0.000	0.000
571	A	616	ALA	0	0.017	0.015	47.195	0.000	0.000	0.000	0.000	0.000	0.000
572	A	617	GLY	0	0.009	-0.023	47.296	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	618	LYS	1	0.744	0.888	48.996	0.011	0.011	0.000	0.000	0.000	0.000
574	A	619	THR	0	0.008	-0.018	49.733	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	620	GLY	0	0.001	0.009	51.062	0.001	0.001	0.000	0.000	0.000	0.000
576	A	621	THR	0	-0.036	-0.037	52.009	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	622	ALA	0	0.015	0.004	52.834	0.001	0.001	0.000	0.000	0.000	0.000
578	A	623	GLU	-1	-0.840	-0.904	54.541	-0.012	-0.012	0.000	0.000	0.000	0.000
579	A	624	VAL	0	-0.026	-0.004	52.657	0.001	0.001	0.000	0.000	0.000	0.000
580	A	625	PHE	0	0.022	0.007	55.916	0.000	0.000	0.000	0.000	0.000	0.000
581	A	626	GLN	0	-0.045	-0.027	50.081	0.000	0.000	0.000	0.000	0.000	0.000
582	A	627	ASN	0	-0.063	-0.056	51.806	0.000	0.000	0.000	0.000	0.000	0.000
583	A	628	GLY	0	0.054	0.029	55.888	0.000	0.000	0.000	0.000	0.000	0.000
584	A	629	GLU	-1	-0.911	-0.945	57.785	-0.014	-0.014	0.000	0.000	0.000	0.000
585	A	630	PRO	0	-0.031	-0.001	57.539	0.000	0.000	0.000	0.000	0.000	0.000
586	A	631	ARG	1	0.787	0.877	53.776	0.016	0.016	0.000	0.000	0.000	0.000
587	A	632	VAL	0	0.016	0.015	54.002	0.001	0.001	0.000	0.000	0.000	0.000
588	A	633	ASN	0	-0.002	-0.002	48.747	-0.002	-0.002	0.000	0.000	0.000	0.000
589	A	634	SER	0	-0.050	-0.019	49.550	0.001	0.001	0.000	0.000	0.000	0.000
590	A	635	THR	0	-0.040	-0.032	46.191	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	636	TYR	0	0.041	0.034	46.260	0.000	0.000	0.000	0.000	0.000	0.000
592	A	637	ILE	0	-0.016	-0.003	44.634	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	638	GLY	0	0.068	0.019	44.143	0.001	0.001	0.000	0.000	0.000	0.000
594	A	639	TYR	0	-0.049	-0.018	42.614	0.000	0.000	0.000	0.000	0.000	0.000
595	A	640	ALA	0	0.046	0.050	42.092	0.000	0.000	0.000	0.000	0.000	0.000
596	A	641	PRO	0	0.036	0.012	41.304	-0.001	-0.001	0.000	0.000	0.000	0.000
597	A	642	ILE	0	0.002	-0.030	44.420	0.001	0.001	0.000	0.000	0.000	0.000
598	A	643	ASP	-1	-0.933	-0.953	46.714	-0.006	-0.006	0.000	0.000	0.000	0.000
599	A	644	ASP	-1	-0.847	-0.924	40.841	-0.004	-0.004	0.000	0.000	0.000	0.000
600	A	645	PRO	0	-0.066	-0.013	41.833	-0.002	-0.002	0.000	0.000	0.000	0.000
601	A	646	LYS	1	0.927	0.937	35.541	0.017	0.017	0.000	0.000	0.000	0.000
602	A	647	LEU	0	-0.003	0.014	36.345	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	648	ALA	0	0.010	-0.003	38.186	0.002	0.002	0.000	0.000	0.000	0.000
604	A	649	PHE	0	0.009	0.002	38.476	-0.002	-0.002	0.000	0.000	0.000	0.000
605	A	650	SER	0	-0.048	-0.050	40.150	0.001	0.001	0.000	0.000	0.000	0.000
606	A	651	ILE	0	0.029	0.017	40.706	-0.002	-0.002	0.000	0.000	0.000	0.000
607	A	652	VAL	0	-0.025	-0.008	42.755	0.002	0.002	0.000	0.000	0.000	0.000
608	A	653	TYR	0	-0.006	-0.009	43.667	-0.003	-0.003	0.000	0.000	0.000	0.000
609	A	654	THR	0	-0.013	-0.029	45.591	0.001	0.001	0.000	0.000	0.000	0.000
610	A	655	ASN	0	0.000	-0.031	48.022	0.000	0.000	0.000	0.000	0.000	0.000
611	A	656	GLN	0	0.032	0.014	50.328	-0.002	-0.002	0.000	0.000	0.000	0.000
612	A	657	PRO	0	-0.054	-0.025	52.456	0.001	0.001	0.000	0.000	0.000	0.000
613	A	658	VAL	0	-0.049	-0.019	54.318	0.000	0.000	0.000	0.000	0.000	0.000
614	A	659	PRO	0	0.053	0.024	57.153	0.000	0.000	0.000	0.000	0.000	0.000
615	A	660	PRO	0	0.030	0.006	57.893	-0.001	-0.001	0.000	0.000	0.000	0.000
616	A	661	PRO	0	-0.028	-0.002	58.254	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	662	TRP	0	0.013	-0.010	57.234	0.000	0.000	0.000	0.000	0.000	0.000
618	A	663	LEU	0	-0.048	-0.018	52.263	-0.001	-0.001	0.000	0.000	0.000	0.000
619	A	664	THR	0	0.001	-0.004	51.481	0.001	0.001	0.000	0.000	0.000	0.000
620	A	665	GLY	0	0.034	0.015	48.057	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	666	GLY	0	0.024	0.002	46.392	-0.001	-0.001	0.000	0.000	0.000	0.000
622	A	667	ASP	-1	-0.743	-0.824	46.578	-0.025	-0.025	0.000	0.000	0.000	0.000
623	A	668	LEU	0	0.003	0.026	39.722	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	669	GLY	0	0.033	0.009	42.201	-0.001	-0.001	0.000	0.000	0.000	0.000
625	A	670	ARG	1	0.724	0.840	43.020	0.025	0.025	0.000	0.000	0.000	0.000
626	A	671	ASP	-1	-0.809	-0.905	42.636	-0.030	-0.030	0.000	0.000	0.000	0.000
627	A	672	VAL	0	0.018	-0.003	37.988	-0.002	-0.002	0.000	0.000	0.000	0.000
628	A	673	ILE	0	-0.047	-0.004	38.951	-0.001	-0.001	0.000	0.000	0.000	0.000
629	A	674	ASN	0	0.013	-0.020	41.057	0.001	0.001	0.000	0.000	0.000	0.000
630	A	675	TYR	0	-0.055	-0.021	31.794	-0.001	-0.001	0.000	0.000	0.000	0.000
631	A	676	TYR	0	-0.031	-0.032	32.638	0.000	0.000	0.000	0.000	0.000	0.000
632	A	677	PHE	0	-0.031	-0.011	37.025	0.001	0.001	0.000	0.000	0.000	0.000
633	A	678	LYS	1	0.820	0.946	36.388	0.048	0.048	0.000	0.000	0.000	0.000

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