FMO DATABASE

FMODB ID: QVZKY

Calculation Name: 5E31-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E31

Chain ID: A

ChEMBL ID:

UniProt ID: Q3XZN6

Base Structure: X-ray

Registration Date: 2023-09-23

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	641
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12758464.415938
FMO2-HF: Nuclear repulsion	12514577.059359
FMO2-HF: Total energy	-243887.35658
FMO2-MP2: Total energy	-244603.046017

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:38:GLU)

Summations of interaction energy for fragment #1(A:38:GLU)

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.
122.455	124.737	-0.031	-1.056	-1.195	0.004

Interaction energy analysis for fragmet #1(A:38:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.973 / q_NPA : -0.993

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	40	GLN	0	0.003	-0.012	3.808	-3.607	-1.325	-0.031	-1.056	-1.195	0.004
4	A	41	ALA	0	0.017	0.010	6.649	-1.659	-1.659	0.000	0.000	0.000	0.000
5	A	42	VAL	0	-0.016	-0.003	9.204	-1.371	-1.371	0.000	0.000	0.000	0.000
6	A	43	GLU	-1	-0.892	-0.925	10.250	17.749	17.749	0.000	0.000	0.000	0.000
7	A	44	ALA	0	0.002	-0.008	12.010	-1.301	-1.301	0.000	0.000	0.000	0.000
8	A	45	GLY	0	0.004	0.006	13.515	-1.139	-1.139	0.000	0.000	0.000	0.000
9	A	46	GLU	-1	-0.910	-0.979	13.832	16.728	16.728	0.000	0.000	0.000	0.000
10	A	47	LYS	1	1.011	1.013	16.331	-15.970	-15.970	0.000	0.000	0.000	0.000
11	A	48	THR	0	-0.014	-0.011	17.938	-0.875	-0.875	0.000	0.000	0.000	0.000
12	A	49	VAL	0	0.015	0.002	19.926	-0.726	-0.726	0.000	0.000	0.000	0.000
13	A	50	GLU	-1	-0.916	-0.955	20.218	12.749	12.749	0.000	0.000	0.000	0.000
14	A	51	GLN	0	-0.078	-0.052	21.209	-0.208	-0.208	0.000	0.000	0.000	0.000
15	A	52	PHE	0	-0.020	-0.021	24.023	-0.469	-0.469	0.000	0.000	0.000	0.000
16	A	53	VAL	0	0.036	0.016	25.666	-0.455	-0.455	0.000	0.000	0.000	0.000
17	A	54	GLN	0	-0.034	-0.011	25.297	-0.492	-0.492	0.000	0.000	0.000	0.000
18	A	55	ALA	0	-0.037	-0.012	28.363	-0.339	-0.339	0.000	0.000	0.000	0.000
19	A	56	LEU	0	0.002	0.002	30.206	-0.348	-0.348	0.000	0.000	0.000	0.000
20	A	57	ASN	0	-0.051	-0.015	31.016	-0.514	-0.514	0.000	0.000	0.000	0.000
21	A	58	LYS	1	0.933	0.962	32.235	-9.218	-9.218	0.000	0.000	0.000	0.000
22	A	59	GLY	0	0.042	0.042	34.793	-0.186	-0.186	0.000	0.000	0.000	0.000
23	A	60	ASP	-1	-0.880	-0.935	32.745	8.825	8.825	0.000	0.000	0.000	0.000
24	A	61	TYR	0	0.056	-0.014	32.774	0.357	0.357	0.000	0.000	0.000	0.000
25	A	62	ASN	0	-0.038	-0.021	33.317	0.027	0.027	0.000	0.000	0.000	0.000
26	A	63	LYS	1	0.968	1.002	27.491	-10.131	-10.131	0.000	0.000	0.000	0.000
27	A	64	ALA	0	-0.004	-0.006	28.604	0.386	0.386	0.000	0.000	0.000	0.000
28	A	65	ALA	0	-0.005	-0.009	28.601	0.281	0.281	0.000	0.000	0.000	0.000
29	A	66	GLU	-1	-0.897	-0.933	28.390	9.926	9.926	0.000	0.000	0.000	0.000
30	A	67	MET	0	-0.089	-0.019	24.304	0.451	0.451	0.000	0.000	0.000	0.000
31	A	68	THR	0	-0.071	-0.043	24.286	0.388	0.388	0.000	0.000	0.000	0.000
32	A	69	SER	0	-0.031	-0.021	22.959	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	70	LYS	1	0.860	0.906	25.458	-10.384	-10.384	0.000	0.000	0.000	0.000
34	A	71	LYS	1	0.809	0.912	27.984	-8.212	-8.212	0.000	0.000	0.000	0.000
35	A	72	ALA	0	-0.032	-0.026	27.905	-0.092	-0.092	0.000	0.000	0.000	0.000
36	A	73	ALA	0	-0.008	-0.001	29.223	0.089	0.089	0.000	0.000	0.000	0.000
37	A	74	ASN	0	-0.038	-0.015	24.613	-0.288	-0.288	0.000	0.000	0.000	0.000
38	A	75	LYS	1	0.835	0.904	21.664	-12.439	-12.439	0.000	0.000	0.000	0.000
39	A	76	SER	0	0.032	0.017	26.016	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	77	ALA	0	-0.013	-0.010	28.773	-0.143	-0.143	0.000	0.000	0.000	0.000
41	A	78	LEU	0	-0.083	-0.051	32.180	-0.342	-0.342	0.000	0.000	0.000	0.000
42	A	79	SER	0	-0.011	-0.041	32.514	0.253	0.253	0.000	0.000	0.000	0.000
43	A	80	GLU	-1	-0.701	-0.853	31.301	9.441	9.441	0.000	0.000	0.000	0.000
44	A	81	LYS	1	0.881	0.922	33.191	-7.463	-7.463	0.000	0.000	0.000	0.000
45	A	82	GLU	-1	-0.764	-0.836	36.538	7.980	7.980	0.000	0.000	0.000	0.000
46	A	83	ILE	0	-0.011	0.000	30.723	-0.130	-0.130	0.000	0.000	0.000	0.000
47	A	84	LEU	0	0.008	0.003	34.825	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	85	ASP	-1	-0.821	-0.899	36.074	7.342	7.342	0.000	0.000	0.000	0.000
49	A	86	LYS	1	0.928	0.979	36.737	-7.981	-7.981	0.000	0.000	0.000	0.000
50	A	87	TYR	0	0.003	-0.013	31.429	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	88	GLN	0	0.021	0.029	37.186	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	89	ASN	0	-0.060	-0.051	40.080	-0.286	-0.286	0.000	0.000	0.000	0.000
53	A	90	ILE	0	-0.016	0.003	38.971	-0.113	-0.113	0.000	0.000	0.000	0.000
54	A	91	TYR	0	-0.014	-0.042	33.588	0.003	0.003	0.000	0.000	0.000	0.000
55	A	92	GLY	0	-0.009	0.009	39.312	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	93	ALA	0	0.003	0.012	41.757	-0.119	-0.119	0.000	0.000	0.000	0.000
57	A	94	ALA	0	-0.015	-0.010	41.760	-0.133	-0.133	0.000	0.000	0.000	0.000
58	A	95	ASP	-1	-0.793	-0.879	42.216	7.032	7.032	0.000	0.000	0.000	0.000
59	A	96	VAL	0	-0.011	0.005	36.376	0.010	0.010	0.000	0.000	0.000	0.000
60	A	97	LYS	1	0.844	0.919	37.197	-7.030	-7.030	0.000	0.000	0.000	0.000
61	A	98	GLY	0	0.026	0.007	34.930	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	99	LEU	0	-0.029	-0.003	30.609	0.040	0.040	0.000	0.000	0.000	0.000
63	A	100	GLN	0	-0.052	-0.033	29.774	0.299	0.299	0.000	0.000	0.000	0.000
64	A	101	ILE	0	0.013	-0.002	23.524	-0.121	-0.121	0.000	0.000	0.000	0.000
65	A	102	SER	0	0.019	-0.004	25.341	0.047	0.047	0.000	0.000	0.000	0.000
66	A	103	ASN	0	-0.063	-0.040	23.027	-0.238	-0.238	0.000	0.000	0.000	0.000
67	A	104	LEU	0	0.023	0.024	19.085	0.017	0.017	0.000	0.000	0.000	0.000
68	A	105	LYS	1	0.969	1.002	17.955	-13.512	-13.512	0.000	0.000	0.000	0.000
69	A	106	VAL	0	0.009	-0.003	14.580	-0.494	-0.494	0.000	0.000	0.000	0.000
70	A	107	ASP	-1	-0.881	-0.919	13.608	17.970	17.970	0.000	0.000	0.000	0.000
71	A	108	LYS	1	0.887	0.948	8.930	-24.270	-24.270	0.000	0.000	0.000	0.000
72	A	109	LYS	1	0.889	0.958	13.100	-13.765	-13.765	0.000	0.000	0.000	0.000
73	A	110	ASP	-1	-0.848	-0.925	13.680	16.026	16.026	0.000	0.000	0.000	0.000
74	A	111	ASP	-1	-0.858	-0.931	10.803	22.730	22.730	0.000	0.000	0.000	0.000
75	A	112	SER	0	-0.019	-0.006	12.539	1.004	1.004	0.000	0.000	0.000	0.000
76	A	113	THR	0	-0.020	-0.009	15.015	-1.041	-1.041	0.000	0.000	0.000	0.000
77	A	114	TYR	0	0.007	-0.008	10.082	1.329	1.329	0.000	0.000	0.000	0.000
78	A	115	SER	0	-0.086	-0.052	15.869	-1.075	-1.075	0.000	0.000	0.000	0.000
79	A	116	PHE	0	0.054	0.018	17.589	0.602	0.602	0.000	0.000	0.000	0.000
80	A	117	SER	0	-0.051	-0.033	20.061	-0.672	-0.672	0.000	0.000	0.000	0.000
81	A	118	TYR	0	0.040	0.024	22.246	0.549	0.549	0.000	0.000	0.000	0.000
82	A	119	LYS	1	0.861	0.926	24.896	-10.427	-10.427	0.000	0.000	0.000	0.000
83	A	120	ALA	0	0.035	0.010	28.035	0.255	0.255	0.000	0.000	0.000	0.000
84	A	121	LYS	1	0.867	0.955	30.610	-8.366	-8.366	0.000	0.000	0.000	0.000
85	A	122	MET	0	0.000	0.005	33.493	0.161	0.161	0.000	0.000	0.000	0.000
86	A	123	ASN	0	0.003	-0.009	36.041	-0.098	-0.098	0.000	0.000	0.000	0.000
87	A	124	THR	0	0.011	-0.004	39.566	0.032	0.032	0.000	0.000	0.000	0.000
88	A	125	SER	0	0.028	0.031	42.198	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	126	LEU	0	-0.018	-0.012	44.998	-0.156	-0.156	0.000	0.000	0.000	0.000
90	A	127	GLY	0	0.027	0.023	44.477	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	128	GLU	-1	-0.861	-0.938	38.374	7.868	7.868	0.000	0.000	0.000	0.000
92	A	129	LEU	0	-0.032	-0.008	37.836	-0.060	-0.060	0.000	0.000	0.000	0.000
93	A	130	LYS	1	0.872	0.933	35.892	-7.627	-7.627	0.000	0.000	0.000	0.000
94	A	131	ASP	-1	-0.891	-0.943	33.784	8.107	8.107	0.000	0.000	0.000	0.000
95	A	132	LEU	0	0.031	0.042	32.678	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	133	SER	0	-0.021	-0.027	28.514	0.377	0.377	0.000	0.000	0.000	0.000
97	A	134	TYR	0	0.015	0.007	27.589	-0.153	-0.153	0.000	0.000	0.000	0.000
98	A	135	LYS	1	0.926	0.945	24.705	-9.640	-9.640	0.000	0.000	0.000	0.000
99	A	136	GLY	0	0.019	0.015	23.464	-0.439	-0.439	0.000	0.000	0.000	0.000
100	A	137	THR	0	-0.042	-0.017	20.360	0.497	0.497	0.000	0.000	0.000	0.000
101	A	138	LEU	0	0.021	0.021	16.959	-0.404	-0.404	0.000	0.000	0.000	0.000
102	A	139	ASP	-1	-0.806	-0.887	18.633	14.175	14.175	0.000	0.000	0.000	0.000
103	A	140	ARG	1	0.853	0.916	11.914	-20.576	-20.576	0.000	0.000	0.000	0.000
104	A	141	ASN	0	-0.028	-0.039	16.471	0.480	0.480	0.000	0.000	0.000	0.000
105	A	142	ASP	-1	-0.881	-0.926	16.982	14.952	14.952	0.000	0.000	0.000	0.000
106	A	143	GLY	0	-0.051	-0.019	14.300	-0.356	-0.356	0.000	0.000	0.000	0.000
107	A	144	GLN	0	-0.007	-0.001	15.301	0.425	0.425	0.000	0.000	0.000	0.000
108	A	145	THR	0	-0.006	-0.017	15.572	0.812	0.812	0.000	0.000	0.000	0.000
109	A	146	THR	0	-0.003	0.023	17.950	-0.605	-0.605	0.000	0.000	0.000	0.000
110	A	147	ILE	0	0.044	0.014	20.877	0.412	0.412	0.000	0.000	0.000	0.000
111	A	148	ASN	0	-0.020	0.004	21.429	-0.536	-0.536	0.000	0.000	0.000	0.000
112	A	149	TRP	0	0.042	0.016	24.917	-0.232	-0.232	0.000	0.000	0.000	0.000
113	A	150	GLN	0	0.023	-0.007	28.157	-0.447	-0.447	0.000	0.000	0.000	0.000
114	A	151	PRO	0	0.042	0.011	30.562	0.060	0.060	0.000	0.000	0.000	0.000
115	A	152	ASN	0	-0.027	-0.001	29.449	0.070	0.070	0.000	0.000	0.000	0.000
116	A	153	LEU	0	-0.011	-0.002	26.601	0.152	0.152	0.000	0.000	0.000	0.000
117	A	154	VAL	0	-0.039	0.029	30.567	0.009	0.009	0.000	0.000	0.000	0.000
118	A	155	PHE	0	0.087	0.023	34.138	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	156	PRO	0	0.023	0.015	32.033	0.029	0.029	0.000	0.000	0.000	0.000
120	A	157	GLU	-1	-0.890	-0.940	33.358	7.827	7.827	0.000	0.000	0.000	0.000
121	A	158	MET	0	-0.015	0.031	35.318	-0.135	-0.135	0.000	0.000	0.000	0.000
122	A	159	GLU	-1	-0.934	-0.964	34.732	8.261	8.261	0.000	0.000	0.000	0.000
123	A	160	GLY	0	0.009	-0.004	35.958	-0.210	-0.210	0.000	0.000	0.000	0.000
124	A	161	ASN	0	-0.069	-0.049	37.816	0.150	0.150	0.000	0.000	0.000	0.000
125	A	162	ASP	-1	-0.750	-0.863	39.322	7.310	7.310	0.000	0.000	0.000	0.000
126	A	163	LYS	1	0.790	0.875	40.889	-6.554	-6.554	0.000	0.000	0.000	0.000
127	A	164	VAL	0	0.018	0.005	40.419	0.057	0.057	0.000	0.000	0.000	0.000
128	A	165	SER	0	-0.068	-0.012	43.605	-0.115	-0.115	0.000	0.000	0.000	0.000
129	A	166	LEU	0	0.052	0.013	45.398	0.094	0.094	0.000	0.000	0.000	0.000
130	A	167	THR	0	-0.042	-0.007	47.907	-0.116	-0.116	0.000	0.000	0.000	0.000
131	A	168	THR	0	0.041	0.017	49.731	0.081	0.081	0.000	0.000	0.000	0.000
132	A	169	GLN	0	-0.025	-0.013	52.322	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	170	GLU	-1	-0.924	-0.971	53.522	5.729	5.729	0.000	0.000	0.000	0.000
134	A	171	ALA	0	-0.001	0.008	55.472	-0.103	-0.103	0.000	0.000	0.000	0.000
135	A	172	ALA	0	-0.018	-0.009	57.216	0.036	0.036	0.000	0.000	0.000	0.000
136	A	173	ARG	1	0.774	0.865	55.219	-5.420	-5.420	0.000	0.000	0.000	0.000
137	A	174	GLY	0	0.017	0.022	59.447	-0.075	-0.075	0.000	0.000	0.000	0.000
138	A	175	ASN	0	-0.026	-0.019	62.332	0.065	0.065	0.000	0.000	0.000	0.000
139	A	176	ILE	0	0.021	0.022	61.951	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	177	ILE	0	0.003	-0.002	66.134	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	178	ASP	-1	-0.736	-0.882	69.932	4.169	4.169	0.000	0.000	0.000	0.000
142	A	179	ARG	1	0.819	0.884	72.773	-4.034	-4.034	0.000	0.000	0.000	0.000
143	A	180	ASN	0	-0.091	-0.059	75.623	-0.071	-0.071	0.000	0.000	0.000	0.000
144	A	181	GLY	0	-0.051	-0.025	73.802	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	182	GLU	-1	-0.915	-0.946	73.535	4.139	4.139	0.000	0.000	0.000	0.000
146	A	183	PRO	0	-0.007	0.004	69.235	0.054	0.054	0.000	0.000	0.000	0.000
147	A	184	LEU	0	-0.038	-0.029	67.807	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	185	ALA	0	0.000	-0.006	62.882	0.054	0.054	0.000	0.000	0.000	0.000
149	A	186	THR	0	-0.022	-0.021	64.624	-0.037	-0.037	0.000	0.000	0.000	0.000
150	A	187	THR	0	0.015	0.009	62.126	0.107	0.107	0.000	0.000	0.000	0.000
151	A	188	GLY	0	-0.025	-0.019	63.619	-0.095	-0.095	0.000	0.000	0.000	0.000
152	A	189	LYS	1	0.795	0.880	63.911	-4.721	-4.721	0.000	0.000	0.000	0.000
153	A	190	LEU	0	0.012	0.004	60.180	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	191	LYS	1	0.894	0.951	63.375	-4.626	-4.626	0.000	0.000	0.000	0.000
155	A	192	GLN	0	0.040	0.022	56.486	0.051	0.051	0.000	0.000	0.000	0.000
156	A	193	LEU	0	0.018	0.006	58.593	-0.056	-0.056	0.000	0.000	0.000	0.000
157	A	194	GLY	0	0.032	-0.006	57.363	0.113	0.113	0.000	0.000	0.000	0.000
158	A	195	VAL	0	-0.016	-0.006	55.395	-0.094	-0.094	0.000	0.000	0.000	0.000
159	A	196	VAL	0	0.010	0.018	57.046	0.052	0.052	0.000	0.000	0.000	0.000
160	A	197	PRO	0	0.023	0.008	53.743	-0.063	-0.063	0.000	0.000	0.000	0.000
161	A	198	SER	0	-0.032	-0.036	56.238	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	199	LYS	1	0.782	0.884	58.568	-5.117	-5.117	0.000	0.000	0.000	0.000
163	A	200	LEU	0	0.030	0.019	55.590	-0.062	-0.062	0.000	0.000	0.000	0.000
164	A	201	GLY	0	0.062	0.055	59.538	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	202	ASP	-1	-0.875	-0.950	56.462	5.671	5.671	0.000	0.000	0.000	0.000
166	A	203	GLY	0	-0.038	-0.025	55.178	-0.054	-0.054	0.000	0.000	0.000	0.000
167	A	204	GLY	0	0.018	0.002	56.260	0.029	0.029	0.000	0.000	0.000	0.000
168	A	205	GLU	-1	-0.867	-0.929	58.199	5.026	5.026	0.000	0.000	0.000	0.000
169	A	206	LYS	1	0.868	0.947	53.842	-5.707	-5.707	0.000	0.000	0.000	0.000
170	A	207	THR	0	-0.021	-0.016	54.449	0.063	0.063	0.000	0.000	0.000	0.000
171	A	208	ALA	0	-0.035	-0.025	56.421	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	209	ASN	0	-0.001	-0.022	59.697	-0.095	-0.095	0.000	0.000	0.000	0.000
173	A	210	ILE	0	0.003	0.007	53.321	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	211	LYS	1	0.797	0.879	54.123	-5.735	-5.735	0.000	0.000	0.000	0.000
175	A	212	ALA	0	0.014	0.006	58.216	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	213	ILE	0	-0.010	-0.001	57.945	-0.050	-0.050	0.000	0.000	0.000	0.000
177	A	214	ALA	0	0.003	0.000	55.952	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	215	SER	0	-0.060	-0.026	57.743	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	216	SER	0	-0.027	-0.026	60.851	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	217	PHE	0	-0.006	-0.002	59.521	-0.076	-0.076	0.000	0.000	0.000	0.000
181	A	218	ASP	-1	-0.869	-0.917	58.231	5.239	5.239	0.000	0.000	0.000	0.000
182	A	219	LEU	0	-0.022	0.006	53.756	0.094	0.094	0.000	0.000	0.000	0.000
183	A	220	THR	0	0.034	0.001	49.334	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	221	GLU	-1	-0.762	-0.873	51.482	5.845	5.845	0.000	0.000	0.000	0.000
185	A	222	ASP	-1	-0.912	-0.943	46.205	6.572	6.572	0.000	0.000	0.000	0.000
186	A	223	ALA	0	0.015	0.019	47.797	0.074	0.074	0.000	0.000	0.000	0.000
187	A	224	ILE	0	0.021	0.003	49.066	0.029	0.029	0.000	0.000	0.000	0.000
188	A	225	ASN	0	-0.033	-0.047	48.127	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	226	GLN	0	-0.024	-0.015	43.114	0.040	0.040	0.000	0.000	0.000	0.000
190	A	227	ALA	0	0.000	0.026	46.415	0.083	0.083	0.000	0.000	0.000	0.000
191	A	228	ILE	0	-0.037	-0.025	48.885	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	229	SER	0	-0.085	-0.041	45.075	0.053	0.053	0.000	0.000	0.000	0.000
193	A	230	GLN	0	-0.047	-0.019	43.571	0.190	0.190	0.000	0.000	0.000	0.000
194	A	231	SER	0	0.007	-0.030	42.936	-0.151	-0.151	0.000	0.000	0.000	0.000
195	A	232	TRP	0	-0.011	-0.003	45.456	-0.105	-0.105	0.000	0.000	0.000	0.000
196	A	233	VAL	0	-0.035	0.002	48.346	-0.161	-0.161	0.000	0.000	0.000	0.000
197	A	234	GLN	0	0.035	0.017	50.372	0.095	0.095	0.000	0.000	0.000	0.000
198	A	235	PRO	0	-0.002	-0.009	53.012	-0.069	-0.069	0.000	0.000	0.000	0.000
199	A	236	ASP	-1	-0.839	-0.904	55.594	5.157	5.157	0.000	0.000	0.000	0.000
200	A	237	TYR	0	-0.041	-0.014	53.046	-0.125	-0.125	0.000	0.000	0.000	0.000
201	A	238	PHE	0	-0.005	0.008	56.900	0.008	0.008	0.000	0.000	0.000	0.000
202	A	239	VAL	0	-0.009	-0.009	51.921	0.071	0.071	0.000	0.000	0.000	0.000
203	A	240	PRO	0	-0.025	0.001	52.985	-0.061	-0.061	0.000	0.000	0.000	0.000
204	A	241	LEU	0	-0.036	-0.029	52.897	0.117	0.117	0.000	0.000	0.000	0.000
205	A	242	LYS	1	0.904	0.950	54.410	-5.217	-5.217	0.000	0.000	0.000	0.000
206	A	243	ILE	0	0.005	0.016	56.891	-0.069	-0.069	0.000	0.000	0.000	0.000
207	A	244	ILE	0	-0.054	-0.035	59.541	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	245	ASP	-1	-0.881	-0.937	62.260	4.928	4.928	0.000	0.000	0.000	0.000
209	A	246	GLY	0	0.069	0.030	64.718	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	247	ALA	0	-0.062	-0.036	67.919	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	248	THR	0	0.013	0.006	66.391	0.064	0.064	0.000	0.000	0.000	0.000
212	A	249	PRO	0	-0.016	0.016	65.278	-0.079	-0.079	0.000	0.000	0.000	0.000
213	A	250	GLU	-1	-0.927	-0.975	68.275	4.526	4.526	0.000	0.000	0.000	0.000
214	A	251	LEU	0	-0.008	-0.001	64.509	0.081	0.081	0.000	0.000	0.000	0.000
215	A	252	PRO	0	-0.002	0.009	62.908	-0.035	-0.035	0.000	0.000	0.000	0.000
216	A	253	ALA	0	0.048	0.015	64.030	0.026	0.026	0.000	0.000	0.000	0.000
217	A	254	GLY	0	0.008	-0.003	60.890	0.078	0.078	0.000	0.000	0.000	0.000
218	A	255	ALA	0	-0.030	-0.011	60.849	0.073	0.073	0.000	0.000	0.000	0.000
219	A	256	THR	0	-0.043	-0.030	61.638	-0.116	-0.116	0.000	0.000	0.000	0.000
220	A	257	ILE	0	0.028	0.010	62.089	0.079	0.079	0.000	0.000	0.000	0.000
221	A	258	GLN	0	-0.059	-0.018	60.379	-0.093	-0.093	0.000	0.000	0.000	0.000
222	A	259	GLU	-1	-0.881	-0.948	62.960	4.736	4.736	0.000	0.000	0.000	0.000
223	A	260	VAL	0	-0.045	-0.026	59.086	0.003	0.003	0.000	0.000	0.000	0.000
224	A	261	ASP	-1	-0.839	-0.896	60.875	4.850	4.850	0.000	0.000	0.000	0.000
225	A	262	GLY	0	0.036	0.019	59.162	0.107	0.107	0.000	0.000	0.000	0.000
226	A	263	ARG	1	0.754	0.848	58.668	-5.172	-5.172	0.000	0.000	0.000	0.000
227	A	264	TYR	0	0.001	-0.003	60.562	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	265	TYR	0	0.016	-0.023	59.582	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	266	PRO	0	-0.006	0.000	65.508	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	267	LEU	0	-0.031	-0.010	68.953	-0.052	-0.052	0.000	0.000	0.000	0.000
231	A	268	GLY	0	0.008	0.006	66.328	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	269	GLU	-1	-0.852	-0.959	65.949	4.604	4.604	0.000	0.000	0.000	0.000
233	A	270	ALA	0	0.006	0.032	66.966	0.006	0.006	0.000	0.000	0.000	0.000
234	A	271	ALA	0	-0.017	-0.012	67.869	-0.037	-0.037	0.000	0.000	0.000	0.000
235	A	272	ALA	0	0.031	0.028	62.981	0.046	0.046	0.000	0.000	0.000	0.000
236	A	273	GLN	0	-0.026	-0.004	62.416	0.039	0.039	0.000	0.000	0.000	0.000
237	A	274	LEU	0	-0.009	0.012	62.618	0.048	0.048	0.000	0.000	0.000	0.000
238	A	275	ILE	0	-0.012	-0.016	62.610	0.052	0.052	0.000	0.000	0.000	0.000
239	A	276	GLY	0	-0.006	0.012	59.522	0.070	0.070	0.000	0.000	0.000	0.000
240	A	277	TYR	0	0.011	-0.004	53.639	-0.030	-0.030	0.000	0.000	0.000	0.000
241	A	278	VAL	0	0.015	0.011	54.772	0.078	0.078	0.000	0.000	0.000	0.000
242	A	279	GLY	0	0.038	0.026	51.630	-0.035	-0.035	0.000	0.000	0.000	0.000
243	A	280	ASP	-1	-0.860	-0.910	47.805	6.070	6.070	0.000	0.000	0.000	0.000
244	A	281	ILE	0	-0.033	0.001	44.716	0.041	0.041	0.000	0.000	0.000	0.000
245	A	282	THR	0	-0.010	-0.016	42.209	0.024	0.024	0.000	0.000	0.000	0.000
246	A	283	ALA	0	0.022	-0.006	37.915	-0.032	-0.032	0.000	0.000	0.000	0.000
247	A	284	GLU	-1	-0.815	-0.894	39.569	7.477	7.477	0.000	0.000	0.000	0.000
248	A	285	ASP	-1	-0.812	-0.904	40.981	6.526	6.526	0.000	0.000	0.000	0.000
249	A	286	ILE	0	-0.015	0.002	40.271	-0.074	-0.074	0.000	0.000	0.000	0.000
250	A	287	ASP	-1	-0.932	-0.965	36.944	8.099	8.099	0.000	0.000	0.000	0.000
251	A	288	LYS	1	0.773	0.902	39.848	-6.714	-6.714	0.000	0.000	0.000	0.000
252	A	289	ASN	0	-0.036	-0.035	42.996	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	290	PRO	0	0.058	0.037	41.135	-0.029	-0.029	0.000	0.000	0.000	0.000
254	A	291	GLU	-1	-0.810	-0.893	42.941	6.158	6.158	0.000	0.000	0.000	0.000
255	A	292	LEU	0	-0.077	-0.022	45.323	-0.136	-0.136	0.000	0.000	0.000	0.000
256	A	293	SER	0	0.034	0.007	44.955	0.177	0.177	0.000	0.000	0.000	0.000
257	A	294	SER	0	-0.071	-0.069	42.191	-0.065	-0.065	0.000	0.000	0.000	0.000
258	A	295	ASN	0	-0.026	-0.010	43.944	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	296	GLY	0	0.072	0.035	46.813	-0.075	-0.075	0.000	0.000	0.000	0.000
260	A	297	LYS	1	0.853	0.909	49.797	-5.808	-5.808	0.000	0.000	0.000	0.000
261	A	298	ILE	0	0.003	0.007	48.655	-0.027	-0.027	0.000	0.000	0.000	0.000
262	A	299	GLY	0	0.011	0.012	51.965	-0.026	-0.026	0.000	0.000	0.000	0.000
263	A	300	ARG	1	0.778	0.850	46.854	-6.205	-6.205	0.000	0.000	0.000	0.000
264	A	301	SER	0	0.044	0.011	53.520	0.026	0.026	0.000	0.000	0.000	0.000
265	A	302	GLY	0	0.071	0.042	56.564	-0.031	-0.031	0.000	0.000	0.000	0.000
266	A	303	LEU	0	0.006	-0.013	58.999	0.067	0.067	0.000	0.000	0.000	0.000
267	A	304	GLU	-1	-0.696	-0.777	57.707	5.239	5.239	0.000	0.000	0.000	0.000
268	A	305	MET	0	-0.044	-0.016	51.583	0.057	0.057	0.000	0.000	0.000	0.000
269	A	306	ALA	0	-0.029	-0.009	55.726	0.052	0.052	0.000	0.000	0.000	0.000
270	A	307	PHE	0	-0.005	-0.017	57.975	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	308	ASP	-1	-0.728	-0.821	52.956	5.764	5.764	0.000	0.000	0.000	0.000
272	A	309	LYS	1	0.836	0.897	50.815	-5.933	-5.933	0.000	0.000	0.000	0.000
273	A	310	ASP	-1	-0.829	-0.923	55.251	5.102	5.102	0.000	0.000	0.000	0.000
274	A	311	LEU	0	-0.041	-0.013	58.309	-0.052	-0.052	0.000	0.000	0.000	0.000
275	A	312	ARG	1	0.777	0.861	51.549	-5.908	-5.908	0.000	0.000	0.000	0.000
276	A	313	GLY	0	0.036	0.038	55.995	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	314	THR	0	-0.078	-0.054	52.034	0.108	0.108	0.000	0.000	0.000	0.000
278	A	315	THR	0	0.037	0.022	50.842	-0.124	-0.124	0.000	0.000	0.000	0.000
279	A	316	GLY	0	0.039	0.017	52.008	0.054	0.054	0.000	0.000	0.000	0.000
280	A	317	GLY	0	0.012	-0.005	51.280	0.028	0.028	0.000	0.000	0.000	0.000
281	A	318	LYS	1	0.766	0.873	48.259	-5.994	-5.994	0.000	0.000	0.000	0.000
282	A	319	LEU	0	0.014	0.030	41.491	0.011	0.011	0.000	0.000	0.000	0.000
283	A	320	SER	0	-0.005	-0.013	44.359	0.045	0.045	0.000	0.000	0.000	0.000
284	A	321	ILE	0	0.019	0.007	38.853	0.043	0.043	0.000	0.000	0.000	0.000
285	A	322	THR	0	0.025	0.010	43.087	-0.123	-0.123	0.000	0.000	0.000	0.000
286	A	323	ASP	-1	-0.799	-0.887	43.611	6.620	6.620	0.000	0.000	0.000	0.000
287	A	324	ALA	0	-0.065	-0.053	44.112	-0.047	-0.047	0.000	0.000	0.000	0.000
288	A	325	ASP	-1	-0.917	-0.948	45.491	6.157	6.157	0.000	0.000	0.000	0.000
289	A	326	GLY	0	-0.055	-0.020	47.793	-0.131	-0.131	0.000	0.000	0.000	0.000
290	A	327	VAL	0	-0.042	-0.015	48.597	-0.105	-0.105	0.000	0.000	0.000	0.000
291	A	328	GLU	-1	-0.861	-0.931	47.358	6.299	6.299	0.000	0.000	0.000	0.000
292	A	329	LYS	1	0.770	0.873	39.367	-7.508	-7.508	0.000	0.000	0.000	0.000
293	A	330	LYS	1	0.809	0.876	37.807	-7.679	-7.679	0.000	0.000	0.000	0.000
294	A	331	VAL	0	0.028	0.029	43.726	0.015	0.015	0.000	0.000	0.000	0.000
295	A	332	LEU	0	-0.086	-0.041	39.566	0.103	0.103	0.000	0.000	0.000	0.000
296	A	333	ILE	0	0.016	0.001	42.408	0.068	0.068	0.000	0.000	0.000	0.000
297	A	334	GLU	-1	-0.886	-0.953	45.522	5.932	5.932	0.000	0.000	0.000	0.000
298	A	335	HIS	0	-0.021	0.021	46.960	-0.104	-0.104	0.000	0.000	0.000	0.000
299	A	336	GLU	-1	-0.906	-0.951	51.667	5.294	5.294	0.000	0.000	0.000	0.000
300	A	337	VAL	0	-0.024	-0.018	55.404	0.028	0.028	0.000	0.000	0.000	0.000
301	A	338	GLN	0	-0.072	-0.034	55.797	-0.147	-0.147	0.000	0.000	0.000	0.000
302	A	339	ASN	0	0.021	0.015	57.888	0.123	0.123	0.000	0.000	0.000	0.000
303	A	340	GLY	0	0.022	0.027	59.661	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	341	LYS	1	0.790	0.895	60.218	-5.096	-5.096	0.000	0.000	0.000	0.000
305	A	342	ASP	-1	-0.787	-0.897	63.106	4.713	4.713	0.000	0.000	0.000	0.000
306	A	343	ILE	0	-0.059	-0.023	62.932	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	344	LYS	1	0.858	0.945	66.306	-4.193	-4.193	0.000	0.000	0.000	0.000
308	A	345	LEU	0	0.000	-0.002	66.717	0.001	0.001	0.000	0.000	0.000	0.000
309	A	346	THR	0	-0.021	-0.018	70.759	-0.043	-0.043	0.000	0.000	0.000	0.000
310	A	347	ILE	0	0.001	0.005	70.277	-0.063	-0.063	0.000	0.000	0.000	0.000
311	A	348	ASP	-1	-0.747	-0.814	73.583	3.942	3.942	0.000	0.000	0.000	0.000
312	A	349	ALA	0	0.043	-0.003	74.011	0.009	0.009	0.000	0.000	0.000	0.000
313	A	350	LYS	1	0.947	0.983	74.963	-3.867	-3.867	0.000	0.000	0.000	0.000
314	A	351	ALA	0	-0.021	0.003	77.550	-0.021	-0.021	0.000	0.000	0.000	0.000
315	A	352	GLN	0	-0.010	-0.025	70.302	-0.023	-0.023	0.000	0.000	0.000	0.000
316	A	353	LYS	1	0.834	0.899	74.202	-4.142	-4.142	0.000	0.000	0.000	0.000
317	A	354	THR	0	-0.014	-0.016	75.291	-0.023	-0.023	0.000	0.000	0.000	0.000
318	A	355	ALA	0	-0.020	-0.001	75.406	-0.022	-0.022	0.000	0.000	0.000	0.000
319	A	356	PHE	0	-0.007	0.002	69.386	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	357	ASP	-1	-0.823	-0.895	74.040	4.141	4.141	0.000	0.000	0.000	0.000
321	A	358	SER	0	-0.019	-0.025	76.336	-0.035	-0.035	0.000	0.000	0.000	0.000
322	A	359	LEU	0	-0.042	-0.016	72.920	-0.037	-0.037	0.000	0.000	0.000	0.000
323	A	360	GLY	0	-0.056	-0.030	75.450	0.015	0.015	0.000	0.000	0.000	0.000
324	A	361	GLY	0	-0.010	0.000	71.946	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	362	LYS	1	0.843	0.920	71.369	-4.179	-4.179	0.000	0.000	0.000	0.000
326	A	363	ALA	0	0.057	0.044	69.655	0.024	0.024	0.000	0.000	0.000	0.000
327	A	364	GLY	0	0.027	0.008	70.439	-0.078	-0.078	0.000	0.000	0.000	0.000
328	A	365	SER	0	-0.015	-0.013	70.667	0.083	0.083	0.000	0.000	0.000	0.000
329	A	366	THR	0	-0.003	0.007	72.447	-0.088	-0.088	0.000	0.000	0.000	0.000
330	A	367	VAL	0	-0.007	0.019	72.418	0.051	0.051	0.000	0.000	0.000	0.000
331	A	368	ALA	0	0.006	0.001	75.051	-0.063	-0.063	0.000	0.000	0.000	0.000
332	A	369	THR	0	0.002	-0.007	76.152	0.033	0.033	0.000	0.000	0.000	0.000
333	A	370	THR	0	0.084	0.051	78.708	-0.048	-0.048	0.000	0.000	0.000	0.000
334	A	371	PRO	0	-0.031	-0.024	80.590	0.030	0.030	0.000	0.000	0.000	0.000
335	A	372	LYS	1	0.873	0.944	81.611	-3.567	-3.567	0.000	0.000	0.000	0.000
336	A	373	THR	0	-0.064	-0.049	79.349	-0.017	-0.017	0.000	0.000	0.000	0.000
337	A	374	GLY	0	0.036	0.024	76.787	0.047	0.047	0.000	0.000	0.000	0.000
338	A	375	ASP	-1	-0.815	-0.863	75.597	4.109	4.109	0.000	0.000	0.000	0.000
339	A	376	LEU	0	0.001	0.004	70.758	-0.037	-0.037	0.000	0.000	0.000	0.000
340	A	377	LEU	0	0.022	0.013	74.193	0.026	0.026	0.000	0.000	0.000	0.000
341	A	378	ALA	0	-0.028	-0.009	73.740	0.010	0.010	0.000	0.000	0.000	0.000
342	A	379	LEU	0	0.007	-0.011	68.442	-0.014	-0.014	0.000	0.000	0.000	0.000
343	A	380	ALA	0	0.026	0.029	69.758	0.060	0.060	0.000	0.000	0.000	0.000
344	A	381	SER	0	-0.012	-0.012	66.283	-0.027	-0.027	0.000	0.000	0.000	0.000
345	A	382	SER	0	-0.016	0.006	68.575	0.025	0.025	0.000	0.000	0.000	0.000
346	A	383	PRO	0	0.071	0.030	66.056	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	384	SER	0	-0.050	-0.053	65.017	0.076	0.076	0.000	0.000	0.000	0.000
348	A	385	TYR	0	-0.017	-0.014	59.796	0.050	0.050	0.000	0.000	0.000	0.000
349	A	386	ASP	-1	-0.787	-0.906	62.516	4.845	4.845	0.000	0.000	0.000	0.000
350	A	387	PRO	0	-0.015	-0.010	60.505	0.085	0.085	0.000	0.000	0.000	0.000
351	A	388	ASN	0	0.001	-0.018	59.954	0.099	0.099	0.000	0.000	0.000	0.000
352	A	389	LYS	1	0.930	0.958	59.522	-5.034	-5.034	0.000	0.000	0.000	0.000
353	A	390	MET	0	-0.067	-0.010	54.594	0.086	0.086	0.000	0.000	0.000	0.000
354	A	391	THR	0	-0.095	-0.056	55.199	0.101	0.101	0.000	0.000	0.000	0.000
355	A	392	ASN	0	-0.094	-0.056	55.312	0.110	0.110	0.000	0.000	0.000	0.000
356	A	393	GLY	0	-0.010	0.013	53.285	0.010	0.010	0.000	0.000	0.000	0.000
357	A	394	ILE	0	-0.011	0.001	54.163	-0.053	-0.053	0.000	0.000	0.000	0.000
358	A	395	SER	0	-0.013	-0.039	53.257	0.114	0.114	0.000	0.000	0.000	0.000
359	A	396	GLN	0	0.042	-0.001	49.036	0.016	0.016	0.000	0.000	0.000	0.000
360	A	397	GLU	-1	-0.903	-0.939	52.066	5.593	5.593	0.000	0.000	0.000	0.000
361	A	398	ASP	-1	-0.817	-0.901	54.941	5.180	5.180	0.000	0.000	0.000	0.000
362	A	399	TYR	0	-0.092	-0.051	51.673	-0.068	-0.068	0.000	0.000	0.000	0.000
363	A	400	LYS	1	0.799	0.874	51.093	-5.856	-5.856	0.000	0.000	0.000	0.000
364	A	401	ALA	0	0.007	0.019	54.905	-0.046	-0.046	0.000	0.000	0.000	0.000
365	A	402	TYR	0	-0.007	0.007	58.026	-0.100	-0.100	0.000	0.000	0.000	0.000
366	A	403	GLU	-1	-0.899	-0.946	52.570	5.853	5.853	0.000	0.000	0.000	0.000
367	A	404	GLU	-1	-0.827	-0.903	54.303	5.707	5.707	0.000	0.000	0.000	0.000
368	A	405	ASN	0	0.002	0.025	57.947	-0.090	-0.090	0.000	0.000	0.000	0.000
369	A	406	PRO	0	0.027	0.010	61.636	0.024	0.024	0.000	0.000	0.000	0.000
370	A	407	GLU	-1	-0.923	-0.966	63.101	4.535	4.535	0.000	0.000	0.000	0.000
371	A	408	GLN	0	-0.099	-0.057	58.682	0.002	0.002	0.000	0.000	0.000	0.000
372	A	409	PRO	0	0.044	0.031	61.532	-0.025	-0.025	0.000	0.000	0.000	0.000
373	A	410	PHE	0	-0.010	-0.016	56.219	-0.035	-0.035	0.000	0.000	0.000	0.000
374	A	411	ILE	0	-0.013	0.015	60.090	0.023	0.023	0.000	0.000	0.000	0.000
375	A	412	SER	0	0.046	0.016	61.922	-0.077	-0.077	0.000	0.000	0.000	0.000
376	A	413	ARG	1	0.812	0.881	64.184	-4.696	-4.696	0.000	0.000	0.000	0.000
377	A	414	PHE	0	0.035	-0.007	65.514	-0.037	-0.037	0.000	0.000	0.000	0.000
378	A	415	ALA	0	-0.054	-0.039	64.281	-0.041	-0.041	0.000	0.000	0.000	0.000
379	A	416	THR	0	-0.021	-0.005	64.254	0.097	0.097	0.000	0.000	0.000	0.000
380	A	417	GLY	0	-0.034	-0.021	65.586	-0.078	-0.078	0.000	0.000	0.000	0.000
381	A	418	TYR	0	-0.028	-0.042	67.554	0.051	0.051	0.000	0.000	0.000	0.000
382	A	419	ALA	0	0.050	0.038	70.384	-0.022	-0.022	0.000	0.000	0.000	0.000
383	A	420	PRO	0	-0.058	-0.036	73.267	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	421	GLY	0	0.079	0.056	75.922	-0.035	-0.035	0.000	0.000	0.000	0.000
385	A	422	SER	0	0.019	0.009	78.637	-0.010	-0.010	0.000	0.000	0.000	0.000
386	A	423	THR	0	0.036	0.024	80.870	-0.054	-0.054	0.000	0.000	0.000	0.000
387	A	424	PHE	0	0.018	-0.007	77.796	-0.030	-0.030	0.000	0.000	0.000	0.000
388	A	425	LYN	0	-0.006	0.004	81.463	-0.026	-0.026	0.000	0.000	0.000	0.000
389	A	426	MET	0	-0.040	-0.006	82.598	-0.051	-0.051	0.000	0.000	0.000	0.000
390	A	427	ILE	0	-0.013	-0.004	80.481	-0.029	-0.029	0.000	0.000	0.000	0.000
391	A	428	THR	0	-0.023	-0.029	83.284	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	429	ALA	0	0.001	-0.005	84.754	-0.031	-0.031	0.000	0.000	0.000	0.000
393	A	430	ALA	0	0.001	-0.008	86.069	-0.038	-0.038	0.000	0.000	0.000	0.000
394	A	431	ILE	0	-0.013	0.001	81.844	-0.022	-0.022	0.000	0.000	0.000	0.000
395	A	432	GLY	0	0.005	-0.025	86.462	-0.017	-0.017	0.000	0.000	0.000	0.000
396	A	433	LEU	0	-0.032	0.000	89.416	-0.040	-0.040	0.000	0.000	0.000	0.000
397	A	434	ASP	-1	-0.833	-0.918	87.650	3.566	3.566	0.000	0.000	0.000	0.000
398	A	435	ASN	0	-0.075	-0.035	86.876	-0.054	-0.054	0.000	0.000	0.000	0.000
399	A	436	GLY	0	0.005	0.007	90.357	-0.016	-0.016	0.000	0.000	0.000	0.000
400	A	437	THR	0	-0.123	-0.092	89.928	-0.018	-0.018	0.000	0.000	0.000	0.000
401	A	438	ILE	0	-0.016	0.006	89.250	-0.008	-0.008	0.000	0.000	0.000	0.000
402	A	439	ASP	-1	-0.802	-0.886	93.520	3.184	3.184	0.000	0.000	0.000	0.000
403	A	440	PRO	0	-0.034	-0.032	96.350	0.004	0.004	0.000	0.000	0.000	0.000
404	A	441	ASN	0	-0.075	-0.055	97.408	-0.026	-0.026	0.000	0.000	0.000	0.000
405	A	442	GLU	-1	-0.922	-0.931	97.419	3.248	3.248	0.000	0.000	0.000	0.000
406	A	443	VAL	0	-0.011	-0.007	98.698	0.026	0.026	0.000	0.000	0.000	0.000
407	A	444	LEU	0	-0.030	-0.011	94.140	-0.017	-0.017	0.000	0.000	0.000	0.000
408	A	445	THR	0	-0.005	-0.004	98.267	-0.027	-0.027	0.000	0.000	0.000	0.000
409	A	446	ILE	0	-0.050	-0.024	93.310	0.026	0.026	0.000	0.000	0.000	0.000
410	A	447	ASN	0	-0.023	-0.023	96.484	-0.033	-0.033	0.000	0.000	0.000	0.000
411	A	448	GLY	0	0.034	0.032	94.969	0.030	0.030	0.000	0.000	0.000	0.000
412	A	449	LEU	0	0.001	-0.004	90.283	0.006	0.006	0.000	0.000	0.000	0.000
413	A	450	LYS	1	0.877	0.924	85.309	-3.661	-3.661	0.000	0.000	0.000	0.000
414	A	451	TRP	0	0.079	0.047	87.638	-0.028	-0.028	0.000	0.000	0.000	0.000
415	A	452	GLN	0	-0.052	-0.037	86.150	0.023	0.023	0.000	0.000	0.000	0.000
416	A	453	LYS	1	0.872	0.951	86.558	-3.709	-3.709	0.000	0.000	0.000	0.000
417	A	454	ASP	-1	-0.802	-0.884	87.823	3.608	3.608	0.000	0.000	0.000	0.000
418	A	455	SER	0	0.044	0.011	87.588	0.023	0.023	0.000	0.000	0.000	0.000
419	A	456	SER	0	-0.139	-0.082	84.317	0.050	0.050	0.000	0.000	0.000	0.000
420	A	457	TRP	0	0.002	-0.009	82.912	0.050	0.050	0.000	0.000	0.000	0.000
421	A	458	GLY	0	0.011	0.015	82.630	0.041	0.041	0.000	0.000	0.000	0.000
422	A	459	SER	0	-0.044	-0.033	81.254	-0.038	-0.038	0.000	0.000	0.000	0.000
423	A	460	TYR	0	-0.063	-0.038	79.887	-0.012	-0.012	0.000	0.000	0.000	0.000
424	A	461	GLN	0	-0.007	-0.019	82.691	-0.077	-0.077	0.000	0.000	0.000	0.000
425	A	462	VAL	0	0.049	0.046	83.628	0.031	0.031	0.000	0.000	0.000	0.000
426	A	463	THR	0	-0.030	-0.023	84.730	-0.048	-0.048	0.000	0.000	0.000	0.000
427	A	464	ARG	1	0.763	0.879	86.107	-3.362	-3.362	0.000	0.000	0.000	0.000
428	A	465	VAL	0	0.048	0.011	86.980	-0.007	-0.007	0.000	0.000	0.000	0.000
429	A	466	SER	0	0.021	0.010	89.564	-0.014	-0.014	0.000	0.000	0.000	0.000
430	A	467	ASP	-1	-0.906	-0.951	93.291	3.316	3.316	0.000	0.000	0.000	0.000
431	A	468	VAL	0	0.028	0.025	95.877	-0.042	-0.042	0.000	0.000	0.000	0.000
432	A	469	SER	0	0.004	0.003	97.373	0.008	0.008	0.000	0.000	0.000	0.000
433	A	470	GLN	0	-0.059	-0.033	99.749	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	471	VAL	0	0.012	-0.004	94.467	0.000	0.000	0.000	0.000	0.000	0.000
435	A	472	ASP	-1	-0.757	-0.832	97.414	3.233	3.233	0.000	0.000	0.000	0.000
436	A	473	LEU	0	0.029	0.010	91.324	0.030	0.030	0.000	0.000	0.000	0.000
437	A	474	LYS	1	0.889	0.933	93.931	-3.197	-3.197	0.000	0.000	0.000	0.000
438	A	475	THR	0	-0.059	-0.048	95.292	0.014	0.014	0.000	0.000	0.000	0.000
439	A	476	ALA	0	-0.020	-0.016	91.589	0.025	0.025	0.000	0.000	0.000	0.000
440	A	477	LEU	0	-0.057	-0.028	89.340	0.054	0.054	0.000	0.000	0.000	0.000
441	A	478	ILE	0	-0.013	0.000	91.046	0.035	0.035	0.000	0.000	0.000	0.000
442	A	479	TYR	0	-0.006	-0.027	92.611	0.012	0.012	0.000	0.000	0.000	0.000
443	A	480	SER	0	-0.050	-0.010	86.778	0.039	0.039	0.000	0.000	0.000	0.000
444	A	481	ASP	-1	-0.790	-0.894	88.380	3.513	3.513	0.000	0.000	0.000	0.000
445	A	482	ASN	0	0.039	-0.019	84.354	0.004	0.004	0.000	0.000	0.000	0.000
446	A	483	ILE	0	-0.039	-0.004	87.087	0.023	0.023	0.000	0.000	0.000	0.000
447	A	484	TYR	0	0.041	0.028	89.260	0.019	0.019	0.000	0.000	0.000	0.000
448	A	485	MET	0	0.041	0.024	86.151	-0.004	-0.004	0.000	0.000	0.000	0.000
449	A	486	ALA	0	-0.010	0.013	85.628	0.028	0.028	0.000	0.000	0.000	0.000
450	A	487	GLN	0	-0.046	-0.035	86.612	-0.011	-0.011	0.000	0.000	0.000	0.000
451	A	488	GLU	-1	-0.739	-0.877	89.660	3.421	3.421	0.000	0.000	0.000	0.000
452	A	489	THR	0	-0.032	-0.028	82.990	0.013	0.013	0.000	0.000	0.000	0.000
453	A	490	LEU	0	-0.050	-0.031	84.432	0.020	0.020	0.000	0.000	0.000	0.000
454	A	491	LYS	1	0.719	0.867	86.767	-3.382	-3.382	0.000	0.000	0.000	0.000
455	A	492	MET	0	-0.063	0.008	86.313	0.006	0.006	0.000	0.000	0.000	0.000
456	A	493	GLY	0	0.010	0.007	85.385	0.003	0.003	0.000	0.000	0.000	0.000
457	A	494	GLU	-1	-0.730	-0.870	77.095	4.113	4.113	0.000	0.000	0.000	0.000
458	A	495	LYS	1	0.944	0.970	81.129	-3.765	-3.765	0.000	0.000	0.000	0.000
459	A	496	LYS	1	0.916	0.974	82.251	-3.522	-3.522	0.000	0.000	0.000	0.000
460	A	497	PHE	0	0.078	0.039	79.999	0.003	0.003	0.000	0.000	0.000	0.000
461	A	498	ARG	1	0.895	0.918	73.210	-4.229	-4.229	0.000	0.000	0.000	0.000
462	A	499	THR	0	-0.040	-0.013	79.068	0.014	0.014	0.000	0.000	0.000	0.000
463	A	500	GLY	0	-0.023	-0.014	81.204	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	501	LEU	0	0.001	-0.013	77.291	0.011	0.011	0.000	0.000	0.000	0.000
465	A	502	ASP	-1	-0.911	-0.958	75.714	4.192	4.192	0.000	0.000	0.000	0.000
466	A	503	LYS	1	0.781	0.903	76.798	-3.745	-3.745	0.000	0.000	0.000	0.000
467	A	504	PHE	0	-0.027	-0.019	76.869	-0.011	-0.011	0.000	0.000	0.000	0.000
468	A	505	ILE	0	-0.002	-0.007	72.051	0.008	0.008	0.000	0.000	0.000	0.000
469	A	506	PHE	0	0.015	0.010	71.229	0.051	0.051	0.000	0.000	0.000	0.000
470	A	507	GLY	0	0.013	0.011	67.523	-0.017	-0.017	0.000	0.000	0.000	0.000
471	A	508	GLU	-1	-0.840	-0.892	66.970	4.379	4.379	0.000	0.000	0.000	0.000
472	A	509	ASP	-1	-0.905	-0.945	63.011	4.965	4.965	0.000	0.000	0.000	0.000
473	A	510	LEU	0	-0.057	-0.045	65.715	-0.046	-0.046	0.000	0.000	0.000	0.000
474	A	511	ASP	-1	-0.869	-0.912	65.694	4.718	4.718	0.000	0.000	0.000	0.000
475	A	512	LEU	0	-0.009	-0.016	65.389	-0.064	-0.064	0.000	0.000	0.000	0.000
476	A	513	PRO	0	-0.025	0.011	62.139	0.063	0.063	0.000	0.000	0.000	0.000
477	A	514	ILE	0	-0.025	-0.033	62.136	0.030	0.030	0.000	0.000	0.000	0.000
478	A	515	SER	0	0.022	0.016	58.633	0.011	0.011	0.000	0.000	0.000	0.000
479	A	516	MET	0	-0.025	0.000	60.604	-0.093	-0.093	0.000	0.000	0.000	0.000
480	A	517	ASN	0	0.029	0.025	60.417	0.097	0.097	0.000	0.000	0.000	0.000
481	A	518	PRO	0	0.025	0.021	62.941	-0.076	-0.076	0.000	0.000	0.000	0.000
482	A	519	ALA	0	-0.001	0.016	66.071	0.003	0.003	0.000	0.000	0.000	0.000
483	A	520	GLN	0	-0.009	-0.020	66.357	0.070	0.070	0.000	0.000	0.000	0.000
484	A	521	ILE	0	-0.011	-0.010	69.810	-0.041	-0.041	0.000	0.000	0.000	0.000
485	A	522	SER	0	-0.021	-0.033	71.287	-0.070	-0.070	0.000	0.000	0.000	0.000
486	A	523	ASN	0	-0.031	-0.023	66.460	0.059	0.059	0.000	0.000	0.000	0.000
487	A	524	GLU	-1	-0.938	-0.946	66.257	4.824	4.824	0.000	0.000	0.000	0.000
488	A	525	ASP	-1	-0.890	-0.951	68.927	4.501	4.501	0.000	0.000	0.000	0.000
489	A	526	SER	0	-0.124	-0.063	71.344	-0.077	-0.077	0.000	0.000	0.000	0.000
490	A	527	PHE	0	0.017	-0.007	73.024	0.039	0.039	0.000	0.000	0.000	0.000
491	A	528	ASN	0	-0.049	-0.026	72.704	-0.016	-0.016	0.000	0.000	0.000	0.000
492	A	529	SER	0	0.030	0.001	76.244	-0.017	-0.017	0.000	0.000	0.000	0.000
493	A	530	ASP	-1	-0.820	-0.898	78.300	3.781	3.781	0.000	0.000	0.000	0.000
494	A	531	ILE	0	-0.019	-0.003	78.731	-0.023	-0.023	0.000	0.000	0.000	0.000
495	A	532	LEU	0	0.032	0.038	73.523	-0.013	-0.013	0.000	0.000	0.000	0.000
496	A	533	LEU	0	-0.019	0.008	77.702	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	534	ALA	0	-0.004	-0.021	80.032	-0.021	-0.021	0.000	0.000	0.000	0.000
498	A	535	ASP	-1	-0.793	-0.879	78.429	3.958	3.958	0.000	0.000	0.000	0.000
499	A	536	THR	0	-0.051	-0.027	76.739	0.023	0.023	0.000	0.000	0.000	0.000
500	A	537	GLY	0	0.028	0.030	78.719	0.000	0.000	0.000	0.000	0.000	0.000
501	A	538	TYR	0	-0.089	-0.064	81.594	-0.050	-0.050	0.000	0.000	0.000	0.000
502	A	539	GLY	0	0.001	0.000	78.482	0.000	0.000	0.000	0.000	0.000	0.000
503	A	540	GLN	0	-0.003	-0.002	76.283	0.076	0.076	0.000	0.000	0.000	0.000
504	A	541	GLY	0	0.014	-0.009	74.995	0.017	0.017	0.000	0.000	0.000	0.000
505	A	542	GLU	-1	-0.860	-0.927	70.060	4.540	4.540	0.000	0.000	0.000	0.000
506	A	543	LEU	0	-0.019	0.031	70.685	0.046	0.046	0.000	0.000	0.000	0.000
507	A	544	LEU	0	-0.042	-0.016	66.219	0.023	0.023	0.000	0.000	0.000	0.000
508	A	545	ILE	0	-0.008	-0.012	69.876	0.018	0.018	0.000	0.000	0.000	0.000
509	A	546	ASN	0	0.028	0.010	66.646	-0.080	-0.080	0.000	0.000	0.000	0.000
510	A	547	PRO	0	0.027	0.009	69.747	-0.054	-0.054	0.000	0.000	0.000	0.000
511	A	548	ILE	0	0.033	0.020	68.210	-0.072	-0.072	0.000	0.000	0.000	0.000
512	A	549	GLN	0	0.021	-0.006	67.230	-0.080	-0.080	0.000	0.000	0.000	0.000
513	A	550	GLN	0	-0.054	-0.028	72.446	-0.108	-0.108	0.000	0.000	0.000	0.000
514	A	551	ALA	0	0.036	0.023	75.283	-0.067	-0.067	0.000	0.000	0.000	0.000
515	A	552	ALA	0	0.008	0.010	74.344	-0.051	-0.051	0.000	0.000	0.000	0.000
516	A	553	MET	0	-0.037	0.007	73.694	-0.074	-0.074	0.000	0.000	0.000	0.000
517	A	554	TYR	0	0.009	-0.009	78.216	-0.062	-0.062	0.000	0.000	0.000	0.000
518	A	555	SER	0	0.014	-0.006	79.626	-0.070	-0.070	0.000	0.000	0.000	0.000
519	A	556	VAL	0	0.035	0.030	81.630	-0.046	-0.046	0.000	0.000	0.000	0.000
520	A	557	PHE	0	-0.028	-0.023	83.932	-0.055	-0.055	0.000	0.000	0.000	0.000
521	A	558	ALA	0	-0.054	-0.018	84.791	-0.048	-0.048	0.000	0.000	0.000	0.000
522	A	559	ASN	0	-0.045	-0.048	82.871	-0.035	-0.035	0.000	0.000	0.000	0.000
523	A	560	ASN	0	-0.052	-0.045	86.528	-0.007	-0.007	0.000	0.000	0.000	0.000
524	A	561	GLY	0	0.075	0.040	86.271	-0.020	-0.020	0.000	0.000	0.000	0.000
525	A	562	THR	0	-0.069	-0.029	82.613	0.037	0.037	0.000	0.000	0.000	0.000
526	A	563	LEU	0	-0.018	-0.006	76.244	-0.010	-0.010	0.000	0.000	0.000	0.000
527	A	564	VAL	0	-0.002	-0.009	78.428	0.020	0.020	0.000	0.000	0.000	0.000
528	A	565	TYR	0	-0.100	-0.104	72.316	0.002	0.002	0.000	0.000	0.000	0.000
529	A	566	PRO	0	-0.009	-0.011	72.255	-0.017	-0.017	0.000	0.000	0.000	0.000
530	A	567	LYS	1	0.872	0.944	71.593	-4.063	-4.063	0.000	0.000	0.000	0.000
531	A	568	LEU	0	0.039	0.007	66.597	-0.030	-0.030	0.000	0.000	0.000	0.000
532	A	569	ILE	0	0.002	0.005	66.038	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	570	ALA	0	-0.005	-0.015	69.972	-0.043	-0.043	0.000	0.000	0.000	0.000
534	A	571	ASP	-1	-0.959	-0.972	70.232	4.400	4.400	0.000	0.000	0.000	0.000
535	A	572	LYS	1	0.869	0.927	67.769	-4.560	-4.560	0.000	0.000	0.000	0.000
536	A	573	GLU	-1	-0.943	-0.969	72.488	4.083	4.083	0.000	0.000	0.000	0.000
537	A	574	THR	0	-0.051	-0.027	74.682	0.027	0.027	0.000	0.000	0.000	0.000
538	A	575	LYS	1	0.966	1.002	71.241	-4.355	-4.355	0.000	0.000	0.000	0.000
539	A	576	ASP	-1	-0.842	-0.904	76.417	3.870	3.870	0.000	0.000	0.000	0.000
540	A	577	LYS	1	0.849	0.923	74.847	-4.143	-4.143	0.000	0.000	0.000	0.000
541	A	578	LYS	1	0.846	0.893	79.541	-3.843	-3.843	0.000	0.000	0.000	0.000
542	A	579	ASN	0	-0.044	-0.022	82.845	0.008	0.008	0.000	0.000	0.000	0.000
543	A	580	VAL	0	0.033	0.044	79.922	0.001	0.001	0.000	0.000	0.000	0.000
544	A	581	ILE	0	-0.034	-0.012	82.852	0.001	0.001	0.000	0.000	0.000	0.000
545	A	582	GLY	0	0.025	0.015	86.056	-0.009	-0.009	0.000	0.000	0.000	0.000
546	A	583	GLU	-1	-0.859	-0.934	89.689	3.407	3.407	0.000	0.000	0.000	0.000
547	A	584	THR	0	-0.003	-0.007	91.952	-0.010	-0.010	0.000	0.000	0.000	0.000
548	A	585	ALA	0	0.034	0.044	89.919	-0.022	-0.022	0.000	0.000	0.000	0.000
549	A	586	VAL	0	0.003	-0.001	88.316	-0.004	-0.004	0.000	0.000	0.000	0.000
550	A	587	GLN	0	-0.075	-0.049	90.963	-0.039	-0.039	0.000	0.000	0.000	0.000
551	A	588	THR	0	-0.027	-0.009	94.171	-0.044	-0.044	0.000	0.000	0.000	0.000
552	A	589	ILE	0	0.029	0.014	88.894	-0.012	-0.012	0.000	0.000	0.000	0.000
553	A	590	VAL	0	-0.006	0.003	90.135	0.000	0.000	0.000	0.000	0.000	0.000
554	A	591	PRO	0	-0.039	-0.027	92.490	0.000	0.000	0.000	0.000	0.000	0.000
555	A	592	ASP	-1	-0.757	-0.886	93.782	3.295	3.295	0.000	0.000	0.000	0.000
556	A	593	LEU	0	-0.026	-0.022	88.000	0.008	0.008	0.000	0.000	0.000	0.000
557	A	594	ARG	1	0.819	0.892	91.956	-3.311	-3.311	0.000	0.000	0.000	0.000
558	A	595	GLU	-1	-0.840	-0.900	94.365	3.200	3.200	0.000	0.000	0.000	0.000
559	A	596	VAL	0	-0.059	-0.017	89.611	-0.007	-0.007	0.000	0.000	0.000	0.000
560	A	597	VAL	0	-0.049	-0.008	91.159	0.016	0.016	0.000	0.000	0.000	0.000
561	A	598	GLN	0	0.007	-0.021	93.748	-0.042	-0.042	0.000	0.000	0.000	0.000
562	A	599	ASP	-1	-0.824	-0.899	97.077	3.177	3.177	0.000	0.000	0.000	0.000
563	A	600	VAL	0	-0.008	-0.001	97.181	0.025	0.025	0.000	0.000	0.000	0.000
564	A	601	ASN	0	-0.106	-0.061	97.062	0.020	0.020	0.000	0.000	0.000	0.000
565	A	602	GLY	0	0.003	0.015	94.155	0.029	0.029	0.000	0.000	0.000	0.000
566	A	603	THR	0	-0.029	-0.017	88.874	0.019	0.019	0.000	0.000	0.000	0.000
567	A	604	ALA	0	-0.004	-0.004	88.845	0.039	0.039	0.000	0.000	0.000	0.000
568	A	605	HIS	0	-0.007	0.010	90.441	-0.023	-0.023	0.000	0.000	0.000	0.000
569	A	606	SER	0	-0.018	-0.005	89.950	-0.016	-0.016	0.000	0.000	0.000	0.000
570	A	607	LEU	0	-0.012	-0.019	87.289	-0.005	-0.005	0.000	0.000	0.000	0.000
571	A	608	SER	0	-0.030	-0.013	91.633	-0.014	-0.014	0.000	0.000	0.000	0.000
572	A	609	ALA	0	-0.015	-0.006	94.568	-0.029	-0.029	0.000	0.000	0.000	0.000
573	A	610	LEU	0	-0.060	-0.024	89.384	-0.008	-0.008	0.000	0.000	0.000	0.000
574	A	611	GLY	0	-0.021	0.003	93.873	-0.008	-0.008	0.000	0.000	0.000	0.000
575	A	612	ILE	0	-0.043	-0.020	89.941	-0.008	-0.008	0.000	0.000	0.000	0.000
576	A	613	PRO	0	-0.019	-0.011	93.430	0.002	0.002	0.000	0.000	0.000	0.000
577	A	614	LEU	0	-0.007	-0.005	88.600	0.044	0.044	0.000	0.000	0.000	0.000
578	A	615	ALA	0	-0.003	0.011	89.916	-0.041	-0.041	0.000	0.000	0.000	0.000
579	A	616	ALA	0	-0.028	-0.027	87.438	0.043	0.043	0.000	0.000	0.000	0.000
580	A	617	LYS	1	0.878	0.932	85.386	-3.697	-3.697	0.000	0.000	0.000	0.000
581	A	618	THR	0	0.011	0.004	84.399	0.054	0.054	0.000	0.000	0.000	0.000
582	A	619	GLY	0	0.012	0.008	82.181	-0.019	-0.019	0.000	0.000	0.000	0.000
583	A	620	THR	0	-0.015	-0.002	80.189	0.012	0.012	0.000	0.000	0.000	0.000
584	A	621	ALA	0	0.041	0.010	75.957	-0.007	-0.007	0.000	0.000	0.000	0.000
585	A	622	GLU	-1	-0.943	-0.950	77.160	4.080	4.080	0.000	0.000	0.000	0.000
586	A	623	ILE	0	0.000	0.000	70.697	0.018	0.018	0.000	0.000	0.000	0.000
587	A	624	LYS	1	0.908	0.931	71.747	-4.152	-4.152	0.000	0.000	0.000	0.000
588	A	625	GLU	-1	-0.733	-0.875	68.865	4.666	4.666	0.000	0.000	0.000	0.000
589	A	626	LYS	1	0.844	0.933	66.172	-4.702	-4.702	0.000	0.000	0.000	0.000
590	A	627	GLN	0	-0.018	0.005	64.992	0.128	0.128	0.000	0.000	0.000	0.000
591	A	628	ASP	-1	-0.807	-0.888	67.933	4.514	4.514	0.000	0.000	0.000	0.000
592	A	629	GLU	-1	-0.985	-0.984	70.376	4.409	4.409	0.000	0.000	0.000	0.000
593	A	630	LYS	1	0.846	0.911	73.076	-4.208	-4.208	0.000	0.000	0.000	0.000
594	A	631	GLY	0	0.018	0.008	74.176	0.049	0.049	0.000	0.000	0.000	0.000
595	A	632	LYS	1	0.820	0.908	68.936	-4.576	-4.576	0.000	0.000	0.000	0.000
596	A	633	GLU	-1	-0.842	-0.937	74.758	3.914	3.914	0.000	0.000	0.000	0.000
597	A	634	ASN	0	-0.010	0.002	72.074	0.013	0.013	0.000	0.000	0.000	0.000
598	A	635	SER	0	0.022	0.011	76.463	-0.061	-0.061	0.000	0.000	0.000	0.000
599	A	636	PHE	0	0.026	-0.013	75.186	0.040	0.040	0.000	0.000	0.000	0.000
600	A	637	LEU	0	-0.022	-0.012	80.046	-0.064	-0.064	0.000	0.000	0.000	0.000
601	A	638	PHE	0	0.000	0.005	81.038	0.047	0.047	0.000	0.000	0.000	0.000
602	A	639	ALA	0	0.024	0.003	82.887	-0.052	-0.052	0.000	0.000	0.000	0.000
603	A	640	PHE	0	0.011	0.001	84.220	0.045	0.045	0.000	0.000	0.000	0.000
604	A	641	ASN	0	0.062	0.046	86.536	-0.062	-0.062	0.000	0.000	0.000	0.000
605	A	642	PRO	0	-0.016	-0.007	89.555	0.011	0.011	0.000	0.000	0.000	0.000
606	A	643	ASP	-1	-0.809	-0.889	91.711	3.282	3.282	0.000	0.000	0.000	0.000
607	A	644	ASN	0	-0.016	-0.010	90.124	0.018	0.018	0.000	0.000	0.000	0.000
608	A	645	GLN	0	-0.036	-0.016	87.436	0.037	0.037	0.000	0.000	0.000	0.000
609	A	646	GLY	0	0.026	0.021	86.418	0.040	0.040	0.000	0.000	0.000	0.000
610	A	647	TYR	0	0.000	-0.002	83.213	0.053	0.053	0.000	0.000	0.000	0.000
611	A	648	MET	0	-0.042	-0.019	81.006	-0.032	-0.032	0.000	0.000	0.000	0.000
612	A	649	MET	0	-0.016	0.007	79.706	0.036	0.036	0.000	0.000	0.000	0.000
613	A	650	VAL	0	-0.004	-0.001	76.966	-0.049	-0.049	0.000	0.000	0.000	0.000
614	A	651	SER	0	-0.046	-0.030	76.924	0.047	0.047	0.000	0.000	0.000	0.000
615	A	652	MET	0	0.002	0.007	71.165	-0.047	-0.047	0.000	0.000	0.000	0.000
616	A	653	LEU	0	-0.022	0.005	74.932	0.038	0.038	0.000	0.000	0.000	0.000
617	A	654	GLU	-1	-0.803	-0.884	68.738	4.558	4.558	0.000	0.000	0.000	0.000
618	A	655	ASN	0	-0.014	-0.015	72.540	-0.002	-0.002	0.000	0.000	0.000	0.000
619	A	656	LYS	1	0.783	0.897	74.463	-3.867	-3.867	0.000	0.000	0.000	0.000
620	A	657	GLU	-1	-0.809	-0.894	75.145	4.193	4.193	0.000	0.000	0.000	0.000
621	A	658	ASP	-1	-0.894	-0.958	79.343	3.826	3.826	0.000	0.000	0.000	0.000
622	A	659	ASP	-1	-0.919	-0.947	82.940	3.663	3.663	0.000	0.000	0.000	0.000
623	A	660	ASP	-1	-0.750	-0.834	79.645	3.921	3.921	0.000	0.000	0.000	0.000
624	A	661	SER	0	0.008	-0.014	81.698	-0.010	-0.010	0.000	0.000	0.000	0.000
625	A	662	ALA	0	0.060	0.031	79.633	0.001	0.001	0.000	0.000	0.000	0.000
626	A	663	THR	0	-0.001	-0.019	81.169	0.004	0.004	0.000	0.000	0.000	0.000
627	A	664	LYS	1	0.791	0.890	84.677	-3.679	-3.679	0.000	0.000	0.000	0.000
628	A	665	ARG	1	0.833	0.906	78.496	-4.014	-4.014	0.000	0.000	0.000	0.000
629	A	666	ALA	0	-0.006	0.000	82.345	0.022	0.022	0.000	0.000	0.000	0.000
630	A	667	SER	0	0.014	-0.007	83.648	-0.012	-0.012	0.000	0.000	0.000	0.000
631	A	668	GLU	-1	-0.859	-0.917	83.398	3.672	3.672	0.000	0.000	0.000	0.000
632	A	669	LEU	0	0.000	-0.009	79.037	-0.005	-0.005	0.000	0.000	0.000	0.000
633	A	670	LEU	0	0.032	0.009	82.850	-0.008	-0.008	0.000	0.000	0.000	0.000
634	A	671	GLN	0	-0.017	-0.007	85.802	-0.009	-0.009	0.000	0.000	0.000	0.000
635	A	672	TYR	0	-0.072	-0.056	81.086	-0.044	-0.044	0.000	0.000	0.000	0.000
636	A	673	LEU	0	0.016	-0.002	80.752	-0.005	-0.005	0.000	0.000	0.000	0.000
637	A	674	ASN	0	0.022	0.007	84.861	-0.018	-0.018	0.000	0.000	0.000	0.000
638	A	675	GLN	0	-0.045	-0.021	88.307	-0.062	-0.062	0.000	0.000	0.000	0.000
639	A	676	ASN	0	-0.089	-0.057	84.814	-0.032	-0.032	0.000	0.000	0.000	0.000
640	A	677	TYR	0	-0.035	-0.028	80.581	0.022	0.022	0.000	0.000	0.000	0.000
641	A	678	GLN	0	-0.039	-0.015	86.078	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:GLU)