FMO DATABASE

FMODB ID: 3J62L

Calculation Name: 3L4G-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L4G

Chain ID: B

ChEMBL ID:

UniProt ID: Q9Y285

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	589
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11366368.84085
FMO2-HF: Nuclear repulsion	11134218.420822
FMO2-HF: Total energy	-232150.420028
FMO2-MP2: Total energy	-232827.017343

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-40.161	-31.634	3.836	-5.642	-6.718	-0.065

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / q_NPA : -0.036

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	B	3	THR	0	0.113	0.080	2.811	-1.038	0.844	0.036	-0.739	-1.179	0.003
4	B	4	VAL	0	-0.090	-0.063	5.404	1.873	1.873	0.000	0.000	0.000	0.000
5	B	5	SER	0	0.002	0.013	9.009	-0.101	-0.101	0.000	0.000	0.000	0.000
6	B	6	VAL	0	-0.009	-0.007	11.045	0.308	0.308	0.000	0.000	0.000	0.000
7	B	7	LYS	1	0.924	0.963	14.377	0.615	0.615	0.000	0.000	0.000	0.000
8	B	8	ARG	1	1.013	1.022	17.159	0.828	0.828	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.875	-0.941	18.031	-0.610	-0.610	0.000	0.000	0.000	0.000
10	B	10	LEU	0	-0.029	-0.009	19.865	0.057	0.057	0.000	0.000	0.000	0.000
11	B	11	LEU	0	0.032	0.024	14.923	0.060	0.060	0.000	0.000	0.000	0.000
12	B	12	PHE	0	0.025	0.001	17.823	0.067	0.067	0.000	0.000	0.000	0.000
13	B	13	GLN	0	-0.039	-0.017	21.607	0.046	0.046	0.000	0.000	0.000	0.000
14	B	14	ALA	0	-0.061	-0.033	21.034	0.047	0.047	0.000	0.000	0.000	0.000
15	B	15	LEU	0	-0.069	-0.025	18.874	0.045	0.045	0.000	0.000	0.000	0.000
16	B	16	GLY	0	0.023	0.011	23.117	0.051	0.051	0.000	0.000	0.000	0.000
17	B	17	ARG	1	0.827	0.901	24.378	0.472	0.472	0.000	0.000	0.000	0.000
18	B	18	THR	0	-0.034	-0.005	23.668	-0.046	-0.046	0.000	0.000	0.000	0.000
19	B	19	TYR	0	-0.018	-0.021	19.466	0.066	0.066	0.000	0.000	0.000	0.000
20	B	20	THR	0	-0.058	-0.013	21.131	-0.013	-0.013	0.000	0.000	0.000	0.000
21	B	21	ASP	-1	-0.845	-0.952	17.203	-0.948	-0.948	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.890	-0.937	16.798	-0.760	-0.760	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.854	-0.949	18.282	-0.505	-0.505	0.000	0.000	0.000	0.000
24	B	24	PHE	0	-0.008	-0.015	13.126	0.039	0.039	0.000	0.000	0.000	0.000
25	B	25	ASP	-1	-0.868	-0.937	13.044	-1.377	-1.377	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.943	-0.961	14.554	-0.592	-0.592	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.042	-0.030	16.317	0.030	0.030	0.000	0.000	0.000	0.000
28	B	28	CYS	0	-0.062	-0.038	11.473	-0.053	-0.053	0.000	0.000	0.000	0.000
29	B	29	PHE	0	0.055	0.046	12.673	0.060	0.060	0.000	0.000	0.000	0.000
30	B	30	GLU	-1	-0.944	-0.973	13.632	-0.314	-0.314	0.000	0.000	0.000	0.000
31	B	31	PHE	0	-0.089	-0.062	12.774	0.151	0.151	0.000	0.000	0.000	0.000
32	B	32	GLY	0	-0.019	-0.005	11.181	0.052	0.052	0.000	0.000	0.000	0.000
33	B	33	LEU	0	-0.105	-0.044	8.489	-0.085	-0.085	0.000	0.000	0.000	0.000
34	B	34	GLU	-1	-0.886	-0.952	6.555	-2.351	-2.351	0.000	0.000	0.000	0.000
35	B	35	LEU	0	-0.027	-0.016	7.669	-0.811	-0.811	0.000	0.000	0.000	0.000
36	B	36	ASP	-1	-0.922	-0.945	4.047	-6.976	-6.724	0.001	-0.068	-0.185	0.000
37	B	37	GLU	-1	-0.935	-0.971	6.782	-2.142	-2.142	0.000	0.000	0.000	0.000
38	B	38	ILE	0	-0.027	-0.023	9.238	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	39	THR	0	0.001	0.014	11.749	0.181	0.181	0.000	0.000	0.000	0.000
40	B	40	SER	0	0.018	0.001	14.264	0.049	0.049	0.000	0.000	0.000	0.000
41	B	41	GLU	-1	-0.854	-0.949	15.893	-0.879	-0.879	0.000	0.000	0.000	0.000
42	B	42	LYS	1	0.934	0.958	17.254	0.587	0.587	0.000	0.000	0.000	0.000
43	B	43	GLU	-1	-0.962	-1.007	15.933	-0.830	-0.830	0.000	0.000	0.000	0.000
44	B	44	ILE	0	-0.011	0.018	11.093	-0.019	-0.019	0.000	0.000	0.000	0.000
45	B	45	ILE	0	0.123	0.078	14.052	0.041	0.041	0.000	0.000	0.000	0.000
46	B	46	SER	0	-0.106	-0.040	16.766	0.104	0.104	0.000	0.000	0.000	0.000
47	B	47	LYS	1	0.881	0.918	14.696	0.687	0.687	0.000	0.000	0.000	0.000
48	B	48	GLU	-1	-0.960	-0.972	13.319	-0.683	-0.683	0.000	0.000	0.000	0.000
49	B	49	GLN	0	-0.004	-0.007	17.511	0.074	0.074	0.000	0.000	0.000	0.000
50	B	50	GLY	0	-0.028	0.001	20.540	0.033	0.033	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.019	-0.038	21.748	-0.022	-0.022	0.000	0.000	0.000	0.000
52	B	52	VAL	0	0.012	0.041	22.834	0.028	0.028	0.000	0.000	0.000	0.000
53	B	53	LYS	1	0.919	0.933	23.858	0.324	0.324	0.000	0.000	0.000	0.000
54	B	54	ALA	0	0.057	0.056	21.670	0.029	0.029	0.000	0.000	0.000	0.000
55	B	55	ALA	0	-0.002	-0.008	22.844	-0.047	-0.047	0.000	0.000	0.000	0.000
56	B	56	GLY	0	0.023	-0.003	25.023	0.024	0.024	0.000	0.000	0.000	0.000
57	B	57	ALA	0	-0.006	0.011	21.273	0.007	0.007	0.000	0.000	0.000	0.000
58	B	58	SER	0	-0.050	-0.032	19.872	-0.089	-0.089	0.000	0.000	0.000	0.000
59	B	59	ASP	-1	-0.928	-0.963	20.908	-0.478	-0.478	0.000	0.000	0.000	0.000
60	B	60	VAL	0	-0.061	-0.025	19.750	0.007	0.007	0.000	0.000	0.000	0.000
61	B	61	VAL	0	0.044	0.028	16.736	-0.041	-0.041	0.000	0.000	0.000	0.000
62	B	62	LEU	0	-0.075	-0.046	13.435	0.073	0.073	0.000	0.000	0.000	0.000
63	B	63	TYR	0	0.014	0.014	11.941	-0.027	-0.027	0.000	0.000	0.000	0.000
64	B	64	LYS	1	0.903	0.963	6.561	3.178	3.178	0.000	0.000	0.000	0.000
65	B	65	ILE	0	0.041	0.010	7.512	-0.306	-0.306	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.808	-0.897	2.306	-28.704	-23.089	3.790	-4.560	-4.845	-0.068
67	B	67	VAL	0	0.011	-0.017	4.762	1.902	2.057	-0.001	-0.013	-0.140	0.000
68	B	68	PRO	0	0.048	0.040	3.744	-0.226	0.036	0.006	-0.113	-0.154	-0.001
69	B	69	ALA	0	-0.032	-0.029	3.803	-0.308	0.035	0.005	-0.148	-0.200	0.001
70	B	70	ASN	0	-0.094	-0.068	5.194	-0.202	-0.184	-0.001	-0.001	-0.015	0.000
71	B	71	ARG	1	0.843	0.917	8.429	-0.497	-0.497	0.000	0.000	0.000	0.000
72	B	72	TYR	0	0.044	0.012	9.160	-0.174	-0.174	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.896	-0.955	11.285	-0.181	-0.181	0.000	0.000	0.000	0.000
74	B	74	LEU	0	0.008	-0.011	9.939	-0.093	-0.093	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.042	0.013	7.516	-0.290	-0.290	0.000	0.000	0.000	0.000
76	B	76	CYS	0	-0.026	0.016	10.837	-0.058	-0.058	0.000	0.000	0.000	0.000
77	B	77	LEU	0	0.083	0.039	13.991	-0.033	-0.033	0.000	0.000	0.000	0.000
78	B	78	GLU	-1	-0.774	-0.840	16.195	-0.509	-0.509	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.056	0.007	15.210	0.059	0.059	0.000	0.000	0.000	0.000
80	B	80	LEU	0	-0.002	0.011	10.732	0.095	0.095	0.000	0.000	0.000	0.000
81	B	81	VAL	0	-0.021	-0.003	14.673	0.041	0.041	0.000	0.000	0.000	0.000
82	B	82	ARG	1	0.834	0.931	18.341	0.299	0.299	0.000	0.000	0.000	0.000
83	B	83	GLY	0	0.016	-0.007	16.197	0.052	0.052	0.000	0.000	0.000	0.000
84	B	84	LEU	0	0.025	0.015	14.802	0.054	0.054	0.000	0.000	0.000	0.000
85	B	85	GLN	0	-0.022	0.007	17.980	0.028	0.028	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.044	-0.031	20.876	0.038	0.038	0.000	0.000	0.000	0.000
87	B	87	PHE	0	0.057	0.046	18.405	0.036	0.036	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.803	0.915	20.354	0.406	0.406	0.000	0.000	0.000	0.000
89	B	89	GLU	-1	-0.940	-0.981	23.121	-0.161	-0.161	0.000	0.000	0.000	0.000
90	B	90	ARG	1	0.860	0.956	23.814	0.372	0.372	0.000	0.000	0.000	0.000
91	B	91	ILE	0	-0.030	-0.027	23.834	0.003	0.003	0.000	0.000	0.000	0.000
92	B	92	LYS	1	0.925	0.983	25.929	0.095	0.095	0.000	0.000	0.000	0.000
93	B	93	ALA	0	0.056	0.019	23.659	-0.013	-0.013	0.000	0.000	0.000	0.000
94	B	94	PRO	0	-0.036	-0.004	23.347	0.020	0.020	0.000	0.000	0.000	0.000
95	B	95	VAL	0	-0.014	-0.015	25.284	0.014	0.014	0.000	0.000	0.000	0.000
96	B	96	TYR	0	0.044	0.034	21.263	-0.019	-0.019	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.957	0.980	26.931	0.044	0.044	0.000	0.000	0.000	0.000
98	B	98	ARG	1	0.944	0.990	29.401	-0.067	-0.067	0.000	0.000	0.000	0.000
99	B	99	VAL	0	-0.022	-0.024	30.985	0.006	0.006	0.000	0.000	0.000	0.000
100	B	100	MET	0	-0.018	-0.010	34.499	0.006	0.006	0.000	0.000	0.000	0.000
101	B	101	PRO	0	0.018	0.029	36.220	-0.006	-0.006	0.000	0.000	0.000	0.000
102	B	102	ASP	-1	-0.873	-0.941	38.357	-0.025	-0.025	0.000	0.000	0.000	0.000
103	B	103	GLY	0	-0.020	0.000	41.949	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.923	0.956	39.286	0.039	0.039	0.000	0.000	0.000	0.000
105	B	105	ILE	0	-0.004	0.001	37.691	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	106	GLN	0	0.011	-0.011	34.677	0.010	0.010	0.000	0.000	0.000	0.000
107	B	107	LYS	1	0.949	0.984	35.405	-0.048	-0.048	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.006	0.019	30.625	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	109	ILE	0	-0.004	-0.018	34.241	0.008	0.008	0.000	0.000	0.000	0.000
110	B	110	ILE	0	-0.011	0.002	30.578	0.002	0.002	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.008	-0.005	34.248	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	112	GLU	-1	-0.856	-0.954	35.055	0.151	0.151	0.000	0.000	0.000	0.000
113	B	113	GLU	-1	-0.981	-0.980	35.570	0.121	0.121	0.000	0.000	0.000	0.000
114	B	114	THR	0	0.021	0.015	30.366	0.007	0.007	0.000	0.000	0.000	0.000
115	B	115	ALA	0	0.054	0.012	30.913	0.020	0.020	0.000	0.000	0.000	0.000
116	B	116	LYS	1	0.951	0.968	30.320	-0.179	-0.179	0.000	0.000	0.000	0.000
117	B	117	ILE	0	-0.112	-0.035	27.689	0.015	0.015	0.000	0.000	0.000	0.000
118	B	118	ARG	1	0.837	0.921	20.555	-0.288	-0.288	0.000	0.000	0.000	0.000
119	B	119	PRO	0	0.014	-0.011	26.076	-0.017	-0.017	0.000	0.000	0.000	0.000
120	B	120	PHE	0	0.022	0.023	24.172	-0.022	-0.022	0.000	0.000	0.000	0.000
121	B	121	ALA	0	0.035	0.009	25.755	0.019	0.019	0.000	0.000	0.000	0.000
122	B	122	VAL	0	-0.042	-0.016	24.453	-0.009	-0.009	0.000	0.000	0.000	0.000
123	B	123	ALA	0	0.045	0.021	26.027	0.001	0.001	0.000	0.000	0.000	0.000
124	B	124	ALA	0	0.004	-0.020	27.035	0.004	0.004	0.000	0.000	0.000	0.000
125	B	125	VAL	0	0.009	0.052	28.283	-0.007	-0.007	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.043	0.024	25.095	0.003	0.003	0.000	0.000	0.000	0.000
127	B	127	ARG	1	0.840	0.891	29.475	0.030	0.030	0.000	0.000	0.000	0.000
128	B	128	ASN	0	-0.022	-0.051	32.188	-0.006	-0.006	0.000	0.000	0.000	0.000
129	B	129	ILE	0	0.055	0.046	26.558	-0.007	-0.007	0.000	0.000	0.000	0.000
130	B	130	LYS	1	0.898	0.954	29.962	0.155	0.155	0.000	0.000	0.000	0.000
131	B	131	PHE	0	0.057	0.048	23.978	-0.028	-0.028	0.000	0.000	0.000	0.000
132	B	132	THR	0	-0.056	-0.045	25.008	0.004	0.004	0.000	0.000	0.000	0.000
133	B	133	LYS	1	0.945	0.986	25.321	0.317	0.317	0.000	0.000	0.000	0.000
134	B	134	ASP	-1	-0.732	-0.877	21.327	-0.526	-0.526	0.000	0.000	0.000	0.000
135	B	135	ARG	1	0.918	0.965	21.378	0.295	0.295	0.000	0.000	0.000	0.000
136	B	136	TYR	0	-0.044	-0.044	22.222	0.010	0.010	0.000	0.000	0.000	0.000
137	B	137	ASP	-1	-0.841	-0.928	19.263	-0.462	-0.462	0.000	0.000	0.000	0.000
138	B	138	SER	0	-0.072	-0.056	17.569	-0.067	-0.067	0.000	0.000	0.000	0.000
139	B	139	PHE	0	-0.013	-0.027	17.512	0.014	0.014	0.000	0.000	0.000	0.000
140	B	140	ILE	0	-0.024	-0.010	18.548	0.054	0.054	0.000	0.000	0.000	0.000
141	B	141	GLU	-1	-0.923	-0.960	13.062	-0.913	-0.913	0.000	0.000	0.000	0.000
142	B	142	LEU	0	0.011	0.012	13.791	0.035	0.035	0.000	0.000	0.000	0.000
143	B	143	GLN	0	0.026	-0.001	14.170	0.110	0.110	0.000	0.000	0.000	0.000
144	B	144	GLU	-1	-0.831	-0.932	13.548	0.014	0.014	0.000	0.000	0.000	0.000
145	B	145	LYS	1	0.872	0.959	8.735	1.971	1.971	0.000	0.000	0.000	0.000
146	B	146	LEU	0	-0.001	-0.028	9.917	0.362	0.362	0.000	0.000	0.000	0.000
147	B	147	HIS	0	0.092	0.062	11.905	0.220	0.220	0.000	0.000	0.000	0.000
148	B	148	GLN	0	-0.154	-0.107	8.745	0.269	0.269	0.000	0.000	0.000	0.000
149	B	149	ASN	0	-0.034	-0.025	5.548	1.087	1.087	0.000	0.000	0.000	0.000
150	B	150	ILE	0	0.020	0.036	8.713	0.231	0.231	0.000	0.000	0.000	0.000
151	B	151	CYS	0	-0.082	-0.013	10.804	-0.126	-0.126	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.898	0.944	11.336	-1.200	-1.200	0.000	0.000	0.000	0.000
153	B	153	LYS	1	1.017	0.992	9.763	-1.301	-1.301	0.000	0.000	0.000	0.000
154	B	154	ARG	1	0.893	0.966	13.590	-0.215	-0.215	0.000	0.000	0.000	0.000
155	B	155	ALA	0	-0.028	0.004	16.025	-0.045	-0.045	0.000	0.000	0.000	0.000
156	B	156	LEU	0	-0.075	-0.031	15.163	-0.035	-0.035	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.028	0.034	17.160	-0.065	-0.065	0.000	0.000	0.000	0.000
158	B	158	ALA	0	-0.016	-0.015	17.537	0.033	0.033	0.000	0.000	0.000	0.000
159	B	159	ILE	0	-0.026	-0.018	17.040	-0.012	-0.012	0.000	0.000	0.000	0.000
160	B	160	GLY	0	0.058	0.024	20.769	-0.021	-0.021	0.000	0.000	0.000	0.000
161	B	161	THR	0	-0.060	-0.018	22.707	0.005	0.005	0.000	0.000	0.000	0.000
162	B	162	HIS	0	0.002	-0.013	25.193	-0.024	-0.024	0.000	0.000	0.000	0.000
163	B	163	ASP	-1	-0.802	-0.916	28.850	-0.094	-0.094	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.056	-0.031	31.592	0.007	0.007	0.000	0.000	0.000	0.000
165	B	165	ASP	-1	-0.911	-0.948	34.025	-0.065	-0.065	0.000	0.000	0.000	0.000
166	B	166	THR	0	-0.103	-0.052	34.310	0.004	0.004	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.015	-0.010	33.121	0.007	0.007	0.000	0.000	0.000	0.000
168	B	168	SER	0	-0.037	-0.017	37.740	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	169	GLY	0	0.037	-0.008	39.390	0.005	0.005	0.000	0.000	0.000	0.000
170	B	170	PRO	0	-0.018	-0.022	38.394	0.001	0.001	0.000	0.000	0.000	0.000
171	B	171	PHE	0	0.084	0.042	34.058	0.001	0.001	0.000	0.000	0.000	0.000
172	B	172	THR	0	-0.074	-0.030	35.566	0.007	0.007	0.000	0.000	0.000	0.000
173	B	173	TYR	0	-0.013	-0.009	27.403	0.000	0.000	0.000	0.000	0.000	0.000
174	B	174	THR	0	0.034	0.009	32.857	0.006	0.006	0.000	0.000	0.000	0.000
175	B	175	ALA	0	0.038	0.009	32.437	0.004	0.004	0.000	0.000	0.000	0.000
176	B	176	LYS	1	0.981	1.000	33.959	-0.071	-0.071	0.000	0.000	0.000	0.000
177	B	177	ARG	1	0.962	0.978	35.067	-0.076	-0.076	0.000	0.000	0.000	0.000
178	B	178	PRO	0	0.092	0.043	33.513	-0.007	-0.007	0.000	0.000	0.000	0.000
179	B	179	SER	0	-0.005	-0.035	35.016	-0.006	-0.006	0.000	0.000	0.000	0.000
180	B	180	ASP	-1	-0.994	-1.019	37.443	0.063	0.063	0.000	0.000	0.000	0.000
181	B	181	ILE	0	0.009	0.015	33.245	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	182	LYS	1	0.955	0.999	36.230	-0.031	-0.031	0.000	0.000	0.000	0.000
183	B	183	PHE	0	0.036	0.022	29.773	0.001	0.001	0.000	0.000	0.000	0.000
184	B	184	LYS	1	0.989	1.017	34.455	0.051	0.051	0.000	0.000	0.000	0.000
185	B	185	PRO	0	-0.022	-0.004	29.173	-0.006	-0.006	0.000	0.000	0.000	0.000
186	B	186	LEU	0	0.038	0.012	25.173	-0.008	-0.008	0.000	0.000	0.000	0.000
187	B	187	ASN	0	0.036	0.032	26.174	0.001	0.001	0.000	0.000	0.000	0.000
188	B	188	LYS	1	0.881	0.945	26.013	0.043	0.043	0.000	0.000	0.000	0.000
189	B	189	THR	0	-0.015	0.003	31.903	0.002	0.002	0.000	0.000	0.000	0.000
190	B	190	LYS	1	0.949	0.969	35.467	0.018	0.018	0.000	0.000	0.000	0.000
191	B	191	GLU	-1	-0.870	-0.958	36.246	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	192	TYR	0	-0.021	-0.003	34.147	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	193	THR	0	-0.025	0.002	36.016	0.002	0.002	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.062	0.047	32.191	0.001	0.001	0.000	0.000	0.000	0.000
195	B	195	CYS	0	-0.112	-0.072	32.352	0.006	0.006	0.000	0.000	0.000	0.000
196	B	196	GLU	-1	-0.902	-0.938	34.478	0.030	0.030	0.000	0.000	0.000	0.000
197	B	197	LEU	0	0.011	-0.011	29.624	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	198	MET	0	0.020	0.017	27.475	0.006	0.006	0.000	0.000	0.000	0.000
199	B	199	ASN	0	0.003	-0.030	28.374	0.012	0.012	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.036	0.013	29.248	-0.004	-0.004	0.000	0.000	0.000	0.000
201	B	201	TYR	0	0.104	0.032	25.465	-0.020	-0.020	0.000	0.000	0.000	0.000
202	B	202	LYS	1	0.855	0.975	25.384	-0.136	-0.136	0.000	0.000	0.000	0.000
203	B	203	THR	0	-0.005	-0.019	25.963	0.008	0.008	0.000	0.000	0.000	0.000
204	B	204	ASP	-1	-0.883	-0.949	23.085	-0.054	-0.054	0.000	0.000	0.000	0.000
205	B	205	ASN	0	-0.009	-0.021	19.978	0.042	0.042	0.000	0.000	0.000	0.000
206	B	206	HIS	0	-0.006	0.027	15.952	0.064	0.064	0.000	0.000	0.000	0.000
207	B	207	LEU	0	0.002	-0.024	18.382	0.050	0.050	0.000	0.000	0.000	0.000
208	B	208	LYS	1	0.931	0.977	20.572	-0.081	-0.081	0.000	0.000	0.000	0.000
209	B	209	HIS	0	-0.038	-0.013	16.944	0.079	0.079	0.000	0.000	0.000	0.000
210	B	210	TYR	0	0.035	-0.008	14.609	0.052	0.052	0.000	0.000	0.000	0.000
211	B	211	LEU	0	0.023	0.029	19.279	0.018	0.018	0.000	0.000	0.000	0.000
212	B	212	HIS	0	0.073	0.036	23.071	0.007	0.007	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.107	-0.032	17.701	0.016	0.016	0.000	0.000	0.000	0.000
214	B	214	ILE	0	-0.062	-0.025	18.916	0.042	0.042	0.000	0.000	0.000	0.000
215	B	215	GLU	-1	-0.898	-0.976	22.672	0.178	0.178	0.000	0.000	0.000	0.000
216	B	216	ASN	0	-0.017	-0.033	26.297	0.001	0.001	0.000	0.000	0.000	0.000
217	B	217	LYS	1	0.915	0.998	26.233	-0.279	-0.279	0.000	0.000	0.000	0.000
218	B	218	PRO	0	-0.017	-0.015	31.307	-0.011	-0.011	0.000	0.000	0.000	0.000
219	B	219	LEU	0	-0.058	-0.017	32.858	-0.012	-0.012	0.000	0.000	0.000	0.000
220	B	220	TYR	0	0.020	-0.014	29.914	0.015	0.015	0.000	0.000	0.000	0.000
221	B	221	PRO	0	-0.018	0.016	26.695	-0.011	-0.011	0.000	0.000	0.000	0.000
222	B	222	VAL	0	-0.029	-0.033	29.875	-0.010	-0.010	0.000	0.000	0.000	0.000
223	B	223	ILE	0	0.037	0.011	28.043	0.008	0.008	0.000	0.000	0.000	0.000
224	B	224	TYR	0	-0.029	-0.002	32.346	-0.006	-0.006	0.000	0.000	0.000	0.000
225	B	225	ASP	-1	-0.657	-0.861	35.425	0.013	0.013	0.000	0.000	0.000	0.000
226	B	226	SER	0	-0.033	0.027	37.880	0.002	0.002	0.000	0.000	0.000	0.000
227	B	227	ASN	0	-0.124	-0.055	40.009	0.000	0.000	0.000	0.000	0.000	0.000
228	B	228	GLY	0	-0.009	0.008	40.432	0.000	0.000	0.000	0.000	0.000	0.000
229	B	229	VAL	0	-0.073	-0.029	35.830	0.001	0.001	0.000	0.000	0.000	0.000
230	B	230	VAL	0	-0.019	-0.019	32.551	0.006	0.006	0.000	0.000	0.000	0.000
231	B	231	LEU	0	-0.015	-0.004	30.433	-0.008	-0.008	0.000	0.000	0.000	0.000
232	B	232	SER	0	0.006	0.003	26.880	-0.009	-0.009	0.000	0.000	0.000	0.000
233	B	233	MET	0	-0.016	0.003	27.468	0.007	0.007	0.000	0.000	0.000	0.000
234	B	234	PRO	0	-0.052	-0.046	25.136	0.011	0.011	0.000	0.000	0.000	0.000
235	B	235	PRO	0	0.026	0.046	21.646	-0.003	-0.003	0.000	0.000	0.000	0.000
236	B	236	ILE	0	-0.012	0.016	21.324	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	237	ILE	0	-0.055	-0.028	22.929	-0.025	-0.025	0.000	0.000	0.000	0.000
238	B	238	ASN	0	0.036	-0.020	23.262	0.015	0.015	0.000	0.000	0.000	0.000
239	B	239	GLY	0	0.059	-0.009	26.986	-0.006	-0.006	0.000	0.000	0.000	0.000
240	B	240	ASP	-1	-1.015	-1.014	30.198	-0.087	-0.087	0.000	0.000	0.000	0.000
241	B	241	HIS	0	-0.010	0.005	31.514	-0.013	-0.013	0.000	0.000	0.000	0.000
242	B	242	SER	0	-0.006	0.004	30.187	-0.006	-0.006	0.000	0.000	0.000	0.000
243	B	243	ARG	1	0.945	0.979	27.838	0.107	0.107	0.000	0.000	0.000	0.000
244	B	244	ILE	0	0.055	0.034	24.889	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	245	THR	0	-0.027	-0.016	27.274	-0.025	-0.025	0.000	0.000	0.000	0.000
246	B	246	VAL	0	0.028	0.008	27.249	0.010	0.010	0.000	0.000	0.000	0.000
247	B	247	ASN	0	-0.049	-0.029	29.178	-0.007	-0.007	0.000	0.000	0.000	0.000
248	B	248	THR	0	-0.006	0.030	29.827	0.007	0.007	0.000	0.000	0.000	0.000
249	B	249	ARG	1	0.959	1.000	31.632	0.113	0.113	0.000	0.000	0.000	0.000
250	B	250	ASN	0	-0.041	-0.011	32.047	0.007	0.007	0.000	0.000	0.000	0.000
251	B	251	ILE	0	0.084	0.050	26.058	0.001	0.001	0.000	0.000	0.000	0.000
252	B	252	PHE	0	-0.015	-0.029	29.550	0.009	0.009	0.000	0.000	0.000	0.000
253	B	253	ILE	0	-0.011	-0.019	23.130	-0.006	-0.006	0.000	0.000	0.000	0.000
254	B	254	GLU	-1	-0.828	-0.924	25.175	0.098	0.098	0.000	0.000	0.000	0.000
255	B	255	CYS	0	-0.016	0.007	21.410	-0.004	-0.004	0.000	0.000	0.000	0.000
256	B	256	THR	0	0.078	0.047	23.152	0.016	0.016	0.000	0.000	0.000	0.000
257	B	257	GLY	0	-0.007	-0.032	22.049	0.025	0.025	0.000	0.000	0.000	0.000
258	B	258	THR	0	-0.025	-0.020	21.181	-0.017	-0.017	0.000	0.000	0.000	0.000
259	B	259	ASP	-1	-0.857	-0.922	19.112	0.579	0.579	0.000	0.000	0.000	0.000
260	B	260	PHE	0	0.044	0.006	21.186	0.000	0.000	0.000	0.000	0.000	0.000
261	B	261	THR	0	-0.015	-0.015	20.963	-0.020	-0.020	0.000	0.000	0.000	0.000
262	B	262	LYS	1	0.989	1.004	14.813	-0.928	-0.928	0.000	0.000	0.000	0.000
263	B	263	ALA	0	0.052	0.014	18.483	-0.017	-0.017	0.000	0.000	0.000	0.000
264	B	264	LYS	1	0.828	0.928	20.419	-0.300	-0.300	0.000	0.000	0.000	0.000
265	B	265	ILE	0	0.028	0.032	16.214	-0.032	-0.032	0.000	0.000	0.000	0.000
266	B	266	VAL	0	0.015	-0.007	16.218	-0.041	-0.041	0.000	0.000	0.000	0.000
267	B	267	LEU	0	-0.017	-0.010	17.812	-0.065	-0.065	0.000	0.000	0.000	0.000
268	B	268	ASP	-1	-0.807	-0.930	20.372	0.097	0.097	0.000	0.000	0.000	0.000
269	B	269	ILE	0	0.033	0.010	14.619	-0.055	-0.055	0.000	0.000	0.000	0.000
270	B	270	ILE	0	0.026	0.011	17.900	-0.077	-0.077	0.000	0.000	0.000	0.000
271	B	271	VAL	0	-0.025	-0.024	19.426	-0.052	-0.052	0.000	0.000	0.000	0.000
272	B	272	THR	0	-0.054	-0.019	19.469	-0.033	-0.033	0.000	0.000	0.000	0.000
273	B	273	MET	0	-0.074	-0.007	14.639	-0.028	-0.028	0.000	0.000	0.000	0.000
274	B	274	PHE	0	0.069	0.015	18.335	-0.028	-0.028	0.000	0.000	0.000	0.000
275	B	275	SER	0	-0.038	0.018	22.518	-0.007	-0.007	0.000	0.000	0.000	0.000
276	B	276	GLU	-1	-0.871	-0.930	22.821	-0.312	-0.312	0.000	0.000	0.000	0.000
277	B	277	TYR	0	-0.095	-0.095	21.956	0.006	0.006	0.000	0.000	0.000	0.000
278	B	278	CYS	0	-0.043	0.001	27.375	0.006	0.006	0.000	0.000	0.000	0.000
279	B	279	GLU	-1	-0.945	-0.969	30.027	-0.104	-0.104	0.000	0.000	0.000	0.000
280	B	280	ASN	0	-0.083	-0.042	33.328	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	281	GLN	0	-0.043	-0.037	27.842	0.017	0.017	0.000	0.000	0.000	0.000
282	B	282	PHE	0	0.007	-0.013	23.632	0.009	0.009	0.000	0.000	0.000	0.000
283	B	283	THR	0	-0.008	0.014	27.986	0.023	0.023	0.000	0.000	0.000	0.000
284	B	284	VAL	0	-0.003	-0.012	25.919	-0.008	-0.008	0.000	0.000	0.000	0.000
285	B	285	GLU	-1	-0.916	-0.967	29.207	-0.016	-0.016	0.000	0.000	0.000	0.000
286	B	286	ALA	0	-0.039	-0.037	31.300	0.008	0.008	0.000	0.000	0.000	0.000
287	B	287	ALA	0	0.020	0.036	30.927	-0.008	-0.008	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.907	-0.955	32.763	0.071	0.071	0.000	0.000	0.000	0.000
289	B	289	VAL	0	-0.013	0.007	29.833	-0.002	-0.002	0.000	0.000	0.000	0.000
290	B	290	VAL	0	-0.005	-0.011	33.269	0.003	0.003	0.000	0.000	0.000	0.000
291	B	291	PHE	0	0.020	0.002	29.333	0.007	0.007	0.000	0.000	0.000	0.000
292	B	292	PRO	0	0.048	0.036	33.784	-0.009	-0.009	0.000	0.000	0.000	0.000
293	B	293	ASN	0	-0.051	-0.039	36.394	-0.013	-0.013	0.000	0.000	0.000	0.000
294	B	294	GLY	0	0.040	0.025	38.159	-0.005	-0.005	0.000	0.000	0.000	0.000
295	B	295	LYS	1	0.888	0.953	37.446	-0.104	-0.104	0.000	0.000	0.000	0.000
296	B	296	SER	0	0.005	-0.007	36.544	0.006	0.006	0.000	0.000	0.000	0.000
297	B	297	HIS	0	-0.045	-0.012	32.409	-0.003	-0.003	0.000	0.000	0.000	0.000
298	B	298	THR	0	-0.026	-0.013	32.676	-0.002	-0.002	0.000	0.000	0.000	0.000
299	B	299	PHE	0	-0.035	0.021	27.075	0.016	0.016	0.000	0.000	0.000	0.000
300	B	300	PRO	0	0.087	0.016	25.129	-0.016	-0.016	0.000	0.000	0.000	0.000
301	B	301	GLU	-1	-0.973	-1.014	25.561	0.177	0.177	0.000	0.000	0.000	0.000
302	B	302	LEU	0	0.023	0.008	23.962	0.014	0.014	0.000	0.000	0.000	0.000
303	B	303	ALA	0	-0.033	-0.008	23.916	-0.014	-0.014	0.000	0.000	0.000	0.000
304	B	304	TYR	0	0.029	0.012	24.388	-0.005	-0.005	0.000	0.000	0.000	0.000
305	B	305	ARG	1	0.822	0.921	21.078	-0.269	-0.269	0.000	0.000	0.000	0.000
306	B	306	LYS	1	0.950	0.978	26.535	-0.060	-0.060	0.000	0.000	0.000	0.000
307	B	307	GLU	-1	-0.942	-0.946	24.744	0.230	0.230	0.000	0.000	0.000	0.000
308	B	308	MET	0	-0.019	0.032	28.258	-0.018	-0.018	0.000	0.000	0.000	0.000
309	B	309	VAL	0	0.020	-0.018	25.838	0.017	0.017	0.000	0.000	0.000	0.000
310	B	310	ARG	1	0.909	0.962	29.241	-0.113	-0.113	0.000	0.000	0.000	0.000
311	B	311	ALA	0	0.108	0.056	30.094	0.008	0.008	0.000	0.000	0.000	0.000
312	B	312	ASP	-1	-0.898	-0.962	30.239	0.065	0.065	0.000	0.000	0.000	0.000
313	B	313	LEU	0	-0.113	-0.050	27.021	0.007	0.007	0.000	0.000	0.000	0.000
314	B	314	ILE	0	0.088	0.030	24.563	0.010	0.010	0.000	0.000	0.000	0.000
315	B	315	ASN	0	0.038	0.029	26.234	-0.004	-0.004	0.000	0.000	0.000	0.000
316	B	316	LYS	1	0.906	0.942	28.146	-0.122	-0.122	0.000	0.000	0.000	0.000
317	B	317	LYS	1	0.858	0.930	24.238	-0.188	-0.188	0.000	0.000	0.000	0.000
318	B	318	VAL	0	0.038	0.035	22.286	0.016	0.016	0.000	0.000	0.000	0.000
319	B	319	GLY	0	-0.034	-0.006	24.299	-0.002	-0.002	0.000	0.000	0.000	0.000
320	B	320	ILE	0	-0.003	0.006	25.095	-0.014	-0.014	0.000	0.000	0.000	0.000
321	B	321	ARG	1	0.896	0.930	28.673	-0.012	-0.012	0.000	0.000	0.000	0.000
322	B	322	GLU	-1	-0.852	-0.908	28.489	-0.050	-0.050	0.000	0.000	0.000	0.000
323	B	323	THR	0	-0.001	-0.008	31.571	0.012	0.012	0.000	0.000	0.000	0.000
324	B	324	PRO	0	0.075	0.028	31.957	-0.005	-0.005	0.000	0.000	0.000	0.000
325	B	325	GLU	-1	-0.944	-0.974	31.677	-0.037	-0.037	0.000	0.000	0.000	0.000
326	B	326	ASN	0	0.022	-0.014	30.469	-0.014	-0.014	0.000	0.000	0.000	0.000
327	B	327	LEU	0	0.011	0.007	27.344	-0.008	-0.008	0.000	0.000	0.000	0.000
328	B	328	ALA	0	0.017	0.007	26.831	0.000	0.000	0.000	0.000	0.000	0.000
329	B	329	LYS	1	0.943	0.977	27.133	0.064	0.064	0.000	0.000	0.000	0.000
330	B	330	LEU	0	-0.027	0.003	23.528	-0.017	-0.017	0.000	0.000	0.000	0.000
331	B	331	LEU	0	0.028	0.009	22.407	-0.013	-0.013	0.000	0.000	0.000	0.000
332	B	332	THR	0	-0.008	-0.001	22.535	0.002	0.002	0.000	0.000	0.000	0.000
333	B	333	ARG	1	0.830	0.934	21.886	0.193	0.193	0.000	0.000	0.000	0.000
334	B	334	MET	0	0.018	0.021	15.798	-0.048	-0.048	0.000	0.000	0.000	0.000
335	B	335	TYR	0	-0.032	-0.021	17.393	0.033	0.033	0.000	0.000	0.000	0.000
336	B	336	LEU	0	-0.007	0.002	19.407	0.021	0.021	0.000	0.000	0.000	0.000
337	B	337	LYS	1	0.957	0.981	22.632	0.001	0.001	0.000	0.000	0.000	0.000
338	B	338	SER	0	-0.013	-0.005	25.855	0.026	0.026	0.000	0.000	0.000	0.000
339	B	339	GLU	-1	-0.976	-0.979	28.252	-0.011	-0.011	0.000	0.000	0.000	0.000
340	B	340	VAL	0	-0.019	0.004	31.984	0.012	0.012	0.000	0.000	0.000	0.000
341	B	341	ILE	0	0.005	0.000	33.796	-0.003	-0.003	0.000	0.000	0.000	0.000
342	B	342	GLY	0	0.013	0.016	36.730	0.004	0.004	0.000	0.000	0.000	0.000
343	B	343	ASP	-1	-0.914	-0.955	39.755	0.041	0.041	0.000	0.000	0.000	0.000
344	B	344	GLY	0	-0.037	-0.048	37.113	0.003	0.003	0.000	0.000	0.000	0.000
345	B	345	ASN	0	-0.003	0.031	36.136	0.002	0.002	0.000	0.000	0.000	0.000
346	B	346	GLN	0	-0.016	-0.046	33.414	0.005	0.005	0.000	0.000	0.000	0.000
347	B	347	ILE	0	0.000	0.001	28.910	-0.011	-0.011	0.000	0.000	0.000	0.000
348	B	348	GLU	-1	-0.901	-0.965	30.295	0.068	0.068	0.000	0.000	0.000	0.000
349	B	349	ILE	0	-0.005	-0.012	24.040	-0.012	-0.012	0.000	0.000	0.000	0.000
350	B	350	GLU	-1	-0.950	-0.991	26.413	0.038	0.038	0.000	0.000	0.000	0.000
351	B	351	ILE	0	-0.025	-0.023	20.589	-0.013	-0.013	0.000	0.000	0.000	0.000
352	B	352	PRO	0	-0.005	-0.007	20.642	0.008	0.008	0.000	0.000	0.000	0.000
353	B	353	PRO	0	-0.016	0.000	20.461	0.027	0.027	0.000	0.000	0.000	0.000
354	B	354	THR	0	-0.033	-0.019	17.398	0.041	0.041	0.000	0.000	0.000	0.000
355	B	355	ARG	1	0.895	0.961	13.131	0.040	0.040	0.000	0.000	0.000	0.000
356	B	356	ALA	0	-0.040	-0.022	15.663	0.012	0.012	0.000	0.000	0.000	0.000
357	B	357	ASP	-1	-0.860	-0.941	12.592	0.429	0.429	0.000	0.000	0.000	0.000
358	B	358	ILE	0	0.047	0.038	14.662	0.026	0.026	0.000	0.000	0.000	0.000
359	B	359	ILE	0	-0.044	-0.010	16.864	-0.035	-0.035	0.000	0.000	0.000	0.000
360	B	360	HIS	0	-0.007	-0.004	19.478	-0.019	-0.019	0.000	0.000	0.000	0.000
361	B	361	ALA	0	0.049	0.019	20.885	-0.012	-0.012	0.000	0.000	0.000	0.000
362	B	362	CYS	0	-0.073	-0.070	19.903	-0.042	-0.042	0.000	0.000	0.000	0.000
363	B	363	ASP	-1	-0.764	-0.878	15.889	0.515	0.515	0.000	0.000	0.000	0.000
364	B	364	ILE	0	-0.023	-0.001	18.078	-0.037	-0.037	0.000	0.000	0.000	0.000
365	B	365	VAL	0	-0.059	-0.030	20.584	-0.040	-0.040	0.000	0.000	0.000	0.000
366	B	366	GLU	-1	-0.798	-0.860	12.750	0.444	0.444	0.000	0.000	0.000	0.000
367	B	367	ASP	-1	-0.783	-0.909	15.849	0.054	0.054	0.000	0.000	0.000	0.000
368	B	368	ALA	0	-0.027	-0.028	17.925	-0.054	-0.054	0.000	0.000	0.000	0.000
369	B	369	ALA	0	-0.032	-0.023	19.138	-0.034	-0.034	0.000	0.000	0.000	0.000
370	B	370	ILE	0	0.001	-0.013	13.763	-0.024	-0.024	0.000	0.000	0.000	0.000
371	B	371	ALA	0	-0.019	-0.006	17.829	-0.056	-0.056	0.000	0.000	0.000	0.000
372	B	372	TYR	0	-0.098	-0.066	20.489	-0.023	-0.023	0.000	0.000	0.000	0.000
373	B	373	GLY	0	0.071	0.058	20.129	-0.015	-0.015	0.000	0.000	0.000	0.000
374	B	374	TYR	0	0.042	-0.008	15.603	0.031	0.031	0.000	0.000	0.000	0.000
375	B	375	ASN	0	-0.051	-0.025	19.933	-0.005	-0.005	0.000	0.000	0.000	0.000
376	B	376	ASN	0	-0.025	-0.002	22.632	-0.005	-0.005	0.000	0.000	0.000	0.000
377	B	377	ILE	0	-0.041	-0.010	22.143	0.018	0.018	0.000	0.000	0.000	0.000
378	B	378	GLN	0	-0.051	-0.017	25.702	0.003	0.003	0.000	0.000	0.000	0.000
379	B	379	MET	0	0.019	0.003	25.273	0.019	0.019	0.000	0.000	0.000	0.000
380	B	380	THR	0	-0.017	0.000	27.526	0.001	0.001	0.000	0.000	0.000	0.000
381	B	381	LEU	0	0.043	-0.009	28.576	0.009	0.009	0.000	0.000	0.000	0.000
382	B	382	PRO	0	-0.032	0.006	28.612	-0.006	-0.006	0.000	0.000	0.000	0.000
383	B	383	LYS	1	0.955	0.966	31.314	-0.067	-0.067	0.000	0.000	0.000	0.000
384	B	384	THR	0	0.026	0.009	32.801	-0.005	-0.005	0.000	0.000	0.000	0.000
385	B	385	TYR	0	-0.024	-0.003	34.796	0.005	0.005	0.000	0.000	0.000	0.000
386	B	386	THR	0	0.013	0.000	33.478	0.006	0.006	0.000	0.000	0.000	0.000
387	B	387	ILE	0	-0.015	0.006	36.260	-0.004	-0.004	0.000	0.000	0.000	0.000
388	B	388	ALA	0	0.018	0.013	34.291	0.009	0.009	0.000	0.000	0.000	0.000
389	B	389	ASN	0	-0.009	-0.021	34.563	-0.014	-0.014	0.000	0.000	0.000	0.000
390	B	390	GLN	0	0.022	0.018	33.987	0.014	0.014	0.000	0.000	0.000	0.000
391	B	391	PHE	0	0.081	0.026	31.560	-0.004	-0.004	0.000	0.000	0.000	0.000
392	B	392	PRO	0	-0.005	-0.010	34.726	-0.001	-0.001	0.000	0.000	0.000	0.000
393	B	393	LEU	0	0.060	0.035	34.322	-0.006	-0.006	0.000	0.000	0.000	0.000
394	B	394	ASN	0	0.032	0.008	31.255	-0.003	-0.003	0.000	0.000	0.000	0.000
395	B	395	LYS	1	0.977	1.020	34.549	-0.126	-0.126	0.000	0.000	0.000	0.000
396	B	396	LEU	0	0.052	0.018	37.309	-0.006	-0.006	0.000	0.000	0.000	0.000
397	B	397	THR	0	-0.006	-0.026	34.327	-0.002	-0.002	0.000	0.000	0.000	0.000
398	B	398	GLU	-1	-0.891	-0.946	33.707	0.147	0.147	0.000	0.000	0.000	0.000
399	B	399	LEU	0	-0.043	-0.015	36.627	-0.009	-0.009	0.000	0.000	0.000	0.000
400	B	400	LEU	0	0.055	0.020	39.743	-0.005	-0.005	0.000	0.000	0.000	0.000
401	B	401	ARG	1	0.813	0.908	33.265	-0.151	-0.151	0.000	0.000	0.000	0.000
402	B	402	HIS	0	0.012	-0.005	37.233	-0.009	-0.009	0.000	0.000	0.000	0.000
403	B	403	ASP	-1	-0.881	-0.939	40.278	0.078	0.078	0.000	0.000	0.000	0.000
404	B	404	MET	0	-0.080	-0.021	40.041	-0.007	-0.007	0.000	0.000	0.000	0.000
405	B	405	ALA	0	-0.007	0.000	39.327	-0.005	-0.005	0.000	0.000	0.000	0.000
406	B	406	ALA	0	0.018	0.021	41.274	-0.006	-0.006	0.000	0.000	0.000	0.000
407	B	407	ALA	0	-0.092	-0.043	44.659	-0.006	-0.006	0.000	0.000	0.000	0.000
408	B	408	GLY	0	-0.039	-0.028	44.439	-0.001	-0.001	0.000	0.000	0.000	0.000
409	B	409	PHE	0	-0.072	-0.039	40.772	-0.002	-0.002	0.000	0.000	0.000	0.000
410	B	410	THR	0	-0.025	-0.029	35.946	-0.003	-0.003	0.000	0.000	0.000	0.000
411	B	411	GLU	-1	-0.877	-0.937	32.660	0.150	0.150	0.000	0.000	0.000	0.000
412	B	412	ALA	0	-0.028	-0.007	32.077	-0.005	-0.005	0.000	0.000	0.000	0.000
413	B	413	LEU	0	0.007	-0.010	25.491	0.008	0.008	0.000	0.000	0.000	0.000
414	B	414	THR	0	-0.093	-0.058	27.398	0.007	0.007	0.000	0.000	0.000	0.000
415	B	415	PHE	0	0.018	0.014	21.329	0.018	0.018	0.000	0.000	0.000	0.000
416	B	416	ALA	0	0.027	-0.023	24.665	-0.017	-0.017	0.000	0.000	0.000	0.000
417	B	417	LEU	0	-0.016	-0.007	21.467	0.002	0.002	0.000	0.000	0.000	0.000
418	B	418	CYS	0	-0.029	-0.014	25.573	-0.018	-0.018	0.000	0.000	0.000	0.000
419	B	419	SER	0	0.001	-0.015	27.808	0.012	0.012	0.000	0.000	0.000	0.000
420	B	420	GLN	0	0.070	0.015	29.939	-0.022	-0.022	0.000	0.000	0.000	0.000
421	B	421	GLU	-1	-0.881	-0.935	32.808	0.144	0.144	0.000	0.000	0.000	0.000
422	B	422	ASP	-1	-0.815	-0.906	31.313	0.175	0.175	0.000	0.000	0.000	0.000
423	B	423	ILE	0	-0.060	-0.058	32.894	-0.006	-0.006	0.000	0.000	0.000	0.000
424	B	424	ALA	0	0.004	0.002	35.653	0.000	0.000	0.000	0.000	0.000	0.000
425	B	425	ASP	-1	-0.786	-0.875	38.266	0.139	0.139	0.000	0.000	0.000	0.000
426	B	426	LYS	1	0.831	0.897	34.705	-0.150	-0.150	0.000	0.000	0.000	0.000
427	B	427	LEU	0	-0.083	-0.063	37.817	-0.007	-0.007	0.000	0.000	0.000	0.000
428	B	428	GLY	0	-0.005	0.016	41.531	-0.004	-0.004	0.000	0.000	0.000	0.000
429	B	429	VAL	0	-0.053	-0.037	41.401	-0.003	-0.003	0.000	0.000	0.000	0.000
430	B	430	ASP	-1	-0.769	-0.881	40.539	0.154	0.154	0.000	0.000	0.000	0.000
431	B	431	ILE	0	0.011	0.009	34.481	0.005	0.005	0.000	0.000	0.000	0.000
432	B	432	SER	0	-0.112	-0.052	37.051	0.010	0.010	0.000	0.000	0.000	0.000
433	B	433	ALA	0	-0.053	-0.036	39.515	0.001	0.001	0.000	0.000	0.000	0.000
434	B	434	THR	0	0.038	0.021	36.142	0.000	0.000	0.000	0.000	0.000	0.000
435	B	435	LYS	1	0.887	0.945	36.861	-0.184	-0.184	0.000	0.000	0.000	0.000
436	B	436	ALA	0	0.076	0.037	32.649	0.013	0.013	0.000	0.000	0.000	0.000
437	B	437	VAL	0	-0.002	-0.002	27.629	-0.001	-0.001	0.000	0.000	0.000	0.000
438	B	438	HIS	0	-0.002	-0.007	28.666	0.010	0.010	0.000	0.000	0.000	0.000
439	B	439	ILE	0	-0.021	-0.001	22.048	0.022	0.022	0.000	0.000	0.000	0.000
440	B	440	SER	0	-0.024	-0.015	22.752	-0.032	-0.032	0.000	0.000	0.000	0.000
441	B	441	ASN	0	-0.047	-0.028	21.555	0.024	0.024	0.000	0.000	0.000	0.000
442	B	442	PRO	0	0.004	0.017	21.036	0.041	0.041	0.000	0.000	0.000	0.000
443	B	443	LYS	1	0.954	0.966	14.808	-0.643	-0.643	0.000	0.000	0.000	0.000
444	B	444	THR	0	0.057	0.045	20.794	-0.043	-0.043	0.000	0.000	0.000	0.000
445	B	445	ALA	0	0.053	0.016	23.514	0.015	0.015	0.000	0.000	0.000	0.000
446	B	446	GLU	-1	-0.950	-0.989	24.749	0.222	0.222	0.000	0.000	0.000	0.000
447	B	447	PHE	0	-0.045	-0.033	19.429	0.032	0.032	0.000	0.000	0.000	0.000
448	B	448	GLN	0	0.051	0.034	24.143	0.016	0.016	0.000	0.000	0.000	0.000
449	B	449	VAL	0	0.008	0.006	26.909	0.011	0.011	0.000	0.000	0.000	0.000
450	B	450	ALA	0	0.015	0.009	26.456	0.008	0.008	0.000	0.000	0.000	0.000
451	B	451	ARG	1	0.789	0.890	28.058	-0.267	-0.267	0.000	0.000	0.000	0.000
452	B	452	THR	0	0.034	0.027	30.764	0.006	0.006	0.000	0.000	0.000	0.000
453	B	453	THR	0	-0.073	-0.068	33.883	-0.012	-0.012	0.000	0.000	0.000	0.000
454	B	454	LEU	0	0.035	0.008	32.430	0.010	0.010	0.000	0.000	0.000	0.000
455	B	455	LEU	0	0.015	0.024	34.872	-0.004	-0.004	0.000	0.000	0.000	0.000
456	B	456	PRO	0	0.040	0.010	33.794	-0.006	-0.006	0.000	0.000	0.000	0.000
457	B	457	GLY	0	0.033	0.000	32.036	-0.006	-0.006	0.000	0.000	0.000	0.000
458	B	458	LEU	0	0.055	0.021	32.726	-0.009	-0.009	0.000	0.000	0.000	0.000
459	B	459	LEU	0	-0.014	-0.005	35.348	-0.011	-0.011	0.000	0.000	0.000	0.000
460	B	460	LYS	1	0.921	0.960	29.878	-0.195	-0.195	0.000	0.000	0.000	0.000
461	B	461	THR	0	0.003	0.013	32.526	-0.004	-0.004	0.000	0.000	0.000	0.000
462	B	462	ILE	0	-0.033	-0.009	33.714	-0.010	-0.010	0.000	0.000	0.000	0.000
463	B	463	ALA	0	-0.005	0.008	35.121	-0.009	-0.009	0.000	0.000	0.000	0.000
464	B	464	ALA	0	-0.019	-0.011	32.108	-0.009	-0.009	0.000	0.000	0.000	0.000
465	B	465	ASN	0	-0.089	-0.054	33.241	-0.015	-0.015	0.000	0.000	0.000	0.000
466	B	466	ARG	1	0.914	0.936	36.359	-0.071	-0.071	0.000	0.000	0.000	0.000
467	B	467	LYS	1	0.916	0.960	34.978	-0.041	-0.041	0.000	0.000	0.000	0.000
468	B	468	MET	0	-0.054	-0.023	37.727	-0.007	-0.007	0.000	0.000	0.000	0.000
469	B	469	PRO	0	-0.017	-0.020	40.502	0.001	0.001	0.000	0.000	0.000	0.000
470	B	470	LEU	0	-0.017	-0.015	44.128	0.003	0.003	0.000	0.000	0.000	0.000
471	B	471	PRO	0	-0.023	0.023	45.962	0.002	0.002	0.000	0.000	0.000	0.000
472	B	472	LEU	0	0.044	0.020	39.049	0.000	0.000	0.000	0.000	0.000	0.000
473	B	473	LYS	1	0.900	0.954	41.765	-0.063	-0.063	0.000	0.000	0.000	0.000
474	B	474	LEU	0	0.035	0.027	36.097	0.000	0.000	0.000	0.000	0.000	0.000
475	B	475	PHE	0	0.048	0.000	37.091	-0.001	-0.001	0.000	0.000	0.000	0.000
476	B	476	GLU	-1	-0.798	-0.839	30.521	0.200	0.200	0.000	0.000	0.000	0.000
477	B	477	ILE	0	-0.002	-0.004	34.211	-0.003	-0.003	0.000	0.000	0.000	0.000
478	B	478	SER	0	-0.015	0.005	30.387	0.017	0.017	0.000	0.000	0.000	0.000
479	B	479	ASP	-1	-0.808	-0.911	29.397	0.257	0.257	0.000	0.000	0.000	0.000
480	B	480	ILE	0	-0.061	0.007	30.856	0.005	0.005	0.000	0.000	0.000	0.000
481	B	481	VAL	0	0.018	0.012	28.434	0.001	0.001	0.000	0.000	0.000	0.000
482	B	482	ILE	0	0.017	0.002	31.123	-0.014	-0.014	0.000	0.000	0.000	0.000
483	B	483	LYS	1	0.916	0.969	32.392	-0.226	-0.226	0.000	0.000	0.000	0.000
484	B	484	ASP	-1	-0.902	-0.975	33.840	0.201	0.201	0.000	0.000	0.000	0.000
485	B	485	SER	0	-0.040	-0.039	34.784	0.012	0.012	0.000	0.000	0.000	0.000
486	B	486	ASN	0	-0.030	-0.001	36.981	0.003	0.003	0.000	0.000	0.000	0.000
487	B	487	THR	0	-0.037	-0.031	32.433	0.003	0.003	0.000	0.000	0.000	0.000
488	B	488	ASP	-1	-0.870	-0.932	29.261	0.342	0.342	0.000	0.000	0.000	0.000
489	B	489	VAL	0	-0.006	0.005	25.836	0.012	0.012	0.000	0.000	0.000	0.000
490	B	490	GLY	0	-0.002	0.009	28.915	0.008	0.008	0.000	0.000	0.000	0.000
491	B	491	ALA	0	-0.062	-0.029	29.138	-0.015	-0.015	0.000	0.000	0.000	0.000
492	B	492	LYS	1	0.938	0.978	30.930	-0.218	-0.218	0.000	0.000	0.000	0.000
493	B	493	ASN	0	-0.034	-0.011	27.370	0.001	0.001	0.000	0.000	0.000	0.000
494	B	494	TYR	0	-0.053	-0.027	31.654	-0.016	-0.016	0.000	0.000	0.000	0.000
495	B	495	ARG	1	0.891	0.949	30.899	-0.217	-0.217	0.000	0.000	0.000	0.000
496	B	496	HIS	0	0.037	0.023	35.436	-0.015	-0.015	0.000	0.000	0.000	0.000
497	B	497	LEU	0	0.000	0.009	36.446	0.006	0.006	0.000	0.000	0.000	0.000
498	B	498	CYS	0	-0.059	-0.036	37.375	-0.005	-0.005	0.000	0.000	0.000	0.000
499	B	499	ALA	0	0.035	0.016	38.526	0.001	0.001	0.000	0.000	0.000	0.000
500	B	500	VAL	0	-0.021	-0.023	39.501	0.000	0.000	0.000	0.000	0.000	0.000
501	B	501	TYR	0	0.003	0.000	42.289	-0.005	-0.005	0.000	0.000	0.000	0.000
502	B	502	TYR	0	0.109	0.033	42.630	0.000	0.000	0.000	0.000	0.000	0.000
503	B	503	ASN	0	0.070	0.028	44.776	-0.005	-0.005	0.000	0.000	0.000	0.000
504	B	504	LYS	1	0.947	0.958	47.885	-0.037	-0.037	0.000	0.000	0.000	0.000
505	B	505	ASN	0	0.000	0.004	50.891	-0.003	-0.003	0.000	0.000	0.000	0.000
506	B	506	PRO	0	0.011	0.016	49.407	0.001	0.001	0.000	0.000	0.000	0.000
507	B	507	GLY	0	0.093	0.026	49.288	-0.003	-0.003	0.000	0.000	0.000	0.000
508	B	508	PHE	0	0.003	0.048	50.346	0.002	0.002	0.000	0.000	0.000	0.000
509	B	509	GLU	-1	-0.875	-0.936	51.651	0.060	0.060	0.000	0.000	0.000	0.000
510	B	510	ILE	0	0.006	0.018	49.531	0.000	0.000	0.000	0.000	0.000	0.000
511	B	511	ILE	0	-0.056	-0.023	45.177	0.002	0.002	0.000	0.000	0.000	0.000
512	B	512	HIS	0	-0.024	-0.011	48.963	0.005	0.005	0.000	0.000	0.000	0.000
513	B	513	GLY	0	0.034	0.008	51.589	0.001	0.001	0.000	0.000	0.000	0.000
514	B	514	LEU	0	-0.022	-0.002	43.961	0.000	0.000	0.000	0.000	0.000	0.000
515	B	515	LEU	0	0.000	-0.003	47.831	0.003	0.003	0.000	0.000	0.000	0.000
516	B	516	ASP	-1	-0.833	-0.922	48.803	0.076	0.076	0.000	0.000	0.000	0.000
517	B	517	ARG	1	0.879	0.956	48.416	-0.073	-0.073	0.000	0.000	0.000	0.000
518	B	518	ILE	0	0.045	0.000	43.877	0.001	0.001	0.000	0.000	0.000	0.000
519	B	519	MET	0	-0.031	-0.007	47.393	0.003	0.003	0.000	0.000	0.000	0.000
520	B	520	GLN	0	0.013	0.010	50.003	0.000	0.000	0.000	0.000	0.000	0.000
521	B	521	LEU	0	-0.074	-0.042	46.452	-0.002	-0.002	0.000	0.000	0.000	0.000
522	B	522	LEU	0	-0.096	-0.043	44.333	0.002	0.002	0.000	0.000	0.000	0.000
523	B	523	ASP	-1	-0.945	-0.955	48.242	0.081	0.081	0.000	0.000	0.000	0.000
524	B	524	VAL	0	-0.069	-0.030	49.335	0.001	0.001	0.000	0.000	0.000	0.000
525	B	525	PRO	0	-0.002	0.000	52.537	-0.002	-0.002	0.000	0.000	0.000	0.000
526	B	526	PRO	0	0.017	-0.011	55.593	0.003	0.003	0.000	0.000	0.000	0.000
527	B	527	GLY	0	-0.022	-0.012	57.161	-0.003	-0.003	0.000	0.000	0.000	0.000
528	B	528	GLU	-1	-0.934	-0.992	57.681	0.086	0.086	0.000	0.000	0.000	0.000
529	B	529	ASP	-1	-0.877	-0.930	59.087	0.069	0.069	0.000	0.000	0.000	0.000
530	B	530	LYS	1	0.932	0.973	59.394	-0.061	-0.061	0.000	0.000	0.000	0.000
531	B	531	GLY	0	-0.026	-0.018	56.590	0.001	0.001	0.000	0.000	0.000	0.000
532	B	532	GLY	0	-0.017	-0.008	54.272	0.003	0.003	0.000	0.000	0.000	0.000
533	B	533	TYR	0	-0.043	-0.037	51.914	0.004	0.004	0.000	0.000	0.000	0.000
534	B	534	VAL	0	-0.035	-0.021	53.463	-0.005	-0.005	0.000	0.000	0.000	0.000
535	B	535	ILE	0	0.031	0.022	52.712	0.004	0.004	0.000	0.000	0.000	0.000
536	B	536	LYS	1	0.896	0.955	53.925	-0.089	-0.089	0.000	0.000	0.000	0.000
537	B	537	ALA	0	-0.010	-0.009	54.244	0.003	0.003	0.000	0.000	0.000	0.000
538	B	538	SER	0	-0.011	-0.016	51.894	0.000	0.000	0.000	0.000	0.000	0.000
539	B	539	GLU	-1	-0.859	-0.937	52.074	0.082	0.082	0.000	0.000	0.000	0.000
540	B	540	GLY	0	0.015	-0.006	48.318	0.005	0.005	0.000	0.000	0.000	0.000
541	B	541	PRO	0	-0.013	0.010	45.340	-0.004	-0.004	0.000	0.000	0.000	0.000
542	B	542	ALA	0	0.018	0.013	43.733	0.001	0.001	0.000	0.000	0.000	0.000
543	B	543	PHE	0	-0.074	-0.035	44.808	0.000	0.000	0.000	0.000	0.000	0.000
544	B	544	PHE	0	-0.001	0.012	48.539	-0.002	-0.002	0.000	0.000	0.000	0.000
545	B	545	PRO	0	0.072	0.024	51.650	-0.001	-0.001	0.000	0.000	0.000	0.000
546	B	546	GLY	0	-0.014	0.000	54.452	-0.003	-0.003	0.000	0.000	0.000	0.000
547	B	547	ARG	1	0.871	0.939	52.908	-0.066	-0.066	0.000	0.000	0.000	0.000
548	B	548	CYS	0	0.012	0.021	49.499	0.003	0.003	0.000	0.000	0.000	0.000
549	B	549	ALA	0	0.002	0.003	50.714	-0.003	-0.003	0.000	0.000	0.000	0.000
550	B	550	GLU	-1	-0.892	-0.936	48.801	0.113	0.113	0.000	0.000	0.000	0.000
551	B	551	ILE	0	-0.025	-0.021	47.334	-0.005	-0.005	0.000	0.000	0.000	0.000
552	B	552	PHE	0	-0.026	0.001	49.060	0.006	0.006	0.000	0.000	0.000	0.000
553	B	553	ALA	0	0.056	0.020	49.212	-0.005	-0.005	0.000	0.000	0.000	0.000
554	B	554	ARG	1	0.917	0.973	47.704	-0.102	-0.102	0.000	0.000	0.000	0.000
555	B	555	GLY	0	0.014	0.015	49.612	0.004	0.004	0.000	0.000	0.000	0.000
556	B	556	GLN	0	-0.025	-0.016	43.979	0.003	0.003	0.000	0.000	0.000	0.000
557	B	557	SER	0	0.000	0.029	47.053	-0.001	-0.001	0.000	0.000	0.000	0.000
558	B	558	VAL	0	-0.029	-0.014	44.303	0.007	0.007	0.000	0.000	0.000	0.000
559	B	559	GLY	0	0.053	-0.004	43.720	0.008	0.008	0.000	0.000	0.000	0.000
560	B	560	LYS	1	0.919	1.000	40.528	-0.144	-0.144	0.000	0.000	0.000	0.000
561	B	561	LEU	0	0.020	0.010	45.510	0.002	0.002	0.000	0.000	0.000	0.000
562	B	562	GLY	0	0.040	-0.048	47.670	-0.003	-0.003	0.000	0.000	0.000	0.000
563	B	563	VAL	0	-0.063	-0.041	47.769	0.001	0.001	0.000	0.000	0.000	0.000
564	B	564	LEU	0	-0.028	-0.006	42.441	0.000	0.000	0.000	0.000	0.000	0.000
565	B	565	HIS	0	0.046	0.007	46.610	-0.006	-0.006	0.000	0.000	0.000	0.000
566	B	566	PRO	0	0.022	-0.016	46.548	0.003	0.003	0.000	0.000	0.000	0.000
567	B	567	ASP	-1	-0.864	-0.926	45.963	0.082	0.082	0.000	0.000	0.000	0.000
568	B	568	VAL	0	-0.006	0.009	42.094	0.002	0.002	0.000	0.000	0.000	0.000
569	B	569	ILE	0	-0.043	-0.004	41.904	0.004	0.004	0.000	0.000	0.000	0.000
570	B	570	THR	0	-0.013	-0.002	42.854	-0.002	-0.002	0.000	0.000	0.000	0.000
571	B	571	LYS	1	0.920	0.988	40.518	-0.103	-0.103	0.000	0.000	0.000	0.000
572	B	572	PHE	0	-0.081	-0.034	35.319	0.009	0.009	0.000	0.000	0.000	0.000
573	B	573	GLU	-1	-0.934	-0.965	36.936	0.084	0.084	0.000	0.000	0.000	0.000
574	B	574	LEU	0	-0.067	-0.004	38.981	-0.004	-0.004	0.000	0.000	0.000	0.000
575	B	575	THR	0	-0.042	-0.034	42.037	-0.003	-0.003	0.000	0.000	0.000	0.000
576	B	576	MET	0	-0.059	-0.013	45.286	-0.002	-0.002	0.000	0.000	0.000	0.000
577	B	577	PRO	0	0.003	0.034	46.173	0.004	0.004	0.000	0.000	0.000	0.000
578	B	578	CYS	0	0.005	-0.014	42.634	0.000	0.000	0.000	0.000	0.000	0.000
579	B	579	SER	0	-0.013	-0.012	46.263	0.000	0.000	0.000	0.000	0.000	0.000
580	B	580	SER	0	0.041	0.010	42.590	0.001	0.001	0.000	0.000	0.000	0.000
581	B	581	LEU	0	0.011	0.005	43.099	-0.004	-0.004	0.000	0.000	0.000	0.000
582	B	582	GLU	-1	-0.820	-0.903	37.788	0.165	0.165	0.000	0.000	0.000	0.000
583	B	583	ILE	0	0.039	0.029	41.896	-0.001	-0.001	0.000	0.000	0.000	0.000
584	B	584	ASN	0	0.078	0.032	38.958	0.013	0.013	0.000	0.000	0.000	0.000
585	B	585	ILE	0	-0.011	-0.028	37.617	-0.005	-0.005	0.000	0.000	0.000	0.000
586	B	586	GLY	0	-0.010	0.006	39.369	-0.001	-0.001	0.000	0.000	0.000	0.000
587	B	587	PRO	0	-0.027	-0.033	40.062	-0.001	-0.001	0.000	0.000	0.000	0.000
588	B	588	PHE	0	-0.017	-0.009	43.158	-0.006	-0.006	0.000	0.000	0.000	0.000
589	B	589	LEU	0	-0.033	0.011	38.579	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)