FMO DATABASE

FMODB ID: 98352

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	589
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11363700.183395
FMO2-HF: Nuclear repulsion	11131539.6139
FMO2-HF: Total energy	-232160.569496
FMO2-MP2: Total energy	-232836.032533

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.
-31.024	-23.301	4.035	-5.087	-6.671	-0.047

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 : -0.041 / q_NPA : -0.026

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	0.021	0.003	2.705	-0.131	3.004	0.160	-1.480	-1.815	-0.002
4	B	4	VAL	0	-0.084	-0.044	5.289	1.923	1.994	-0.001	-0.009	-0.061	0.000
5	B	5	SER	0	0.028	0.027	8.893	-0.168	-0.168	0.000	0.000	0.000	0.000
6	B	6	VAL	0	-0.023	-0.020	10.766	0.297	0.297	0.000	0.000	0.000	0.000
7	B	7	LYS	1	0.828	0.891	14.159	0.615	0.615	0.000	0.000	0.000	0.000
8	B	8	ARG	1	0.898	0.946	16.673	0.779	0.779	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.831	-0.903	17.800	-0.591	-0.591	0.000	0.000	0.000	0.000
10	B	10	LEU	0	-0.036	-0.017	20.288	0.055	0.055	0.000	0.000	0.000	0.000
11	B	11	LEU	0	0.029	0.020	15.113	0.048	0.048	0.000	0.000	0.000	0.000
12	B	12	PHE	0	0.037	0.014	18.483	0.056	0.056	0.000	0.000	0.000	0.000
13	B	13	GLN	0	-0.054	-0.027	22.019	0.039	0.039	0.000	0.000	0.000	0.000
14	B	14	ALA	0	-0.044	-0.024	21.570	0.043	0.043	0.000	0.000	0.000	0.000
15	B	15	LEU	0	0.037	0.031	18.745	0.034	0.034	0.000	0.000	0.000	0.000
16	B	16	GLY	0	0.001	0.030	23.112	0.044	0.044	0.000	0.000	0.000	0.000
17	B	17	ARG	1	0.729	0.821	23.947	0.515	0.515	0.000	0.000	0.000	0.000
18	B	18	THR	0	-0.006	0.019	23.459	-0.055	-0.055	0.000	0.000	0.000	0.000
19	B	19	TYR	0	-0.009	-0.007	19.962	0.042	0.042	0.000	0.000	0.000	0.000
20	B	20	THR	0	-0.009	-0.016	21.464	0.003	0.003	0.000	0.000	0.000	0.000
21	B	21	ASP	-1	-0.800	-0.889	16.513	-0.881	-0.881	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.874	-0.939	16.340	-0.745	-0.745	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.829	-0.873	17.628	-0.507	-0.507	0.000	0.000	0.000	0.000
24	B	24	PHE	0	0.005	-0.016	13.520	0.025	0.025	0.000	0.000	0.000	0.000
25	B	25	ASP	-1	-0.833	-0.920	11.501	-1.588	-1.588	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.932	-0.956	13.683	-0.633	-0.633	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.053	-0.033	16.150	0.031	0.031	0.000	0.000	0.000	0.000
28	B	28	CYS	0	-0.060	-0.035	10.972	-0.058	-0.058	0.000	0.000	0.000	0.000
29	B	29	PHE	0	0.027	0.024	12.119	0.051	0.051	0.000	0.000	0.000	0.000
30	B	30	GLU	-1	-0.859	-0.914	13.200	-0.380	-0.380	0.000	0.000	0.000	0.000
31	B	31	PHE	0	-0.053	-0.042	13.147	0.137	0.137	0.000	0.000	0.000	0.000
32	B	32	GLY	0	-0.026	-0.005	11.424	0.061	0.061	0.000	0.000	0.000	0.000
33	B	33	LEU	0	-0.095	-0.048	8.569	-0.126	-0.126	0.000	0.000	0.000	0.000
34	B	34	GLU	-1	-0.911	-0.958	5.942	-2.320	-2.320	0.000	0.000	0.000	0.000
35	B	35	LEU	0	-0.039	-0.018	7.213	-0.845	-0.845	0.000	0.000	0.000	0.000
36	B	36	ASP	-1	-0.843	-0.914	3.838	-5.983	-5.672	0.004	-0.111	-0.204	-0.001
37	B	37	GLU	-1	-0.841	-0.881	6.380	-1.329	-1.329	0.000	0.000	0.000	0.000
38	B	38	ILE	0	-0.012	-0.010	9.182	-0.008	-0.008	0.000	0.000	0.000	0.000
39	B	39	THR	0	-0.064	-0.037	11.591	0.151	0.151	0.000	0.000	0.000	0.000
40	B	40	SER	0	-0.002	-0.033	14.407	-0.007	-0.007	0.000	0.000	0.000	0.000
41	B	41	GLU	-1	-0.902	-0.960	15.099	-0.807	-0.807	0.000	0.000	0.000	0.000
42	B	42	LYS	1	0.819	0.903	17.142	0.543	0.543	0.000	0.000	0.000	0.000
43	B	43	GLU	-1	-0.855	-0.927	16.135	-0.616	-0.616	0.000	0.000	0.000	0.000
44	B	44	ILE	0	0.011	0.016	10.354	0.053	0.053	0.000	0.000	0.000	0.000
45	B	45	ILE	0	0.060	0.037	14.493	0.078	0.078	0.000	0.000	0.000	0.000
46	B	46	SER	0	-0.083	-0.026	17.416	0.091	0.091	0.000	0.000	0.000	0.000
47	B	47	LYS	1	0.909	0.940	13.941	0.460	0.460	0.000	0.000	0.000	0.000
48	B	48	GLU	-1	-0.904	-0.945	13.763	-0.354	-0.354	0.000	0.000	0.000	0.000
49	B	49	GLN	0	-0.020	-0.008	18.021	0.052	0.052	0.000	0.000	0.000	0.000
50	B	50	GLY	0	-0.011	-0.003	20.957	0.014	0.014	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.073	-0.062	21.771	-0.008	-0.008	0.000	0.000	0.000	0.000
52	B	52	VAL	0	0.028	0.019	23.537	0.009	0.009	0.000	0.000	0.000	0.000
53	B	53	LYS	1	0.931	0.983	23.422	0.215	0.215	0.000	0.000	0.000	0.000
54	B	54	ALA	0	0.013	0.005	22.393	0.016	0.016	0.000	0.000	0.000	0.000
55	B	55	ALA	0	0.024	0.031	23.059	-0.041	-0.041	0.000	0.000	0.000	0.000
56	B	56	GLY	0	-0.019	-0.019	25.030	0.017	0.017	0.000	0.000	0.000	0.000
57	B	57	ALA	0	-0.019	-0.018	21.020	-0.009	-0.009	0.000	0.000	0.000	0.000
58	B	58	SER	0	-0.057	-0.035	19.774	-0.069	-0.069	0.000	0.000	0.000	0.000
59	B	59	ASP	-1	-0.814	-0.910	20.841	-0.429	-0.429	0.000	0.000	0.000	0.000
60	B	60	VAL	0	-0.051	-0.003	19.724	0.024	0.024	0.000	0.000	0.000	0.000
61	B	61	VAL	0	0.037	0.024	16.614	-0.028	-0.028	0.000	0.000	0.000	0.000
62	B	62	LEU	0	-0.047	-0.025	12.216	0.047	0.047	0.000	0.000	0.000	0.000
63	B	63	TYR	0	-0.026	-0.041	12.021	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	64	LYS	1	0.760	0.852	5.274	3.936	3.936	0.000	0.000	0.000	0.000
65	B	65	ILE	0	0.043	0.027	7.756	-0.118	-0.118	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.800	-0.891	2.510	-24.159	-20.363	3.874	-3.402	-4.268	-0.044
67	B	67	VAL	0	0.012	-0.003	4.245	1.940	2.107	-0.001	-0.017	-0.148	0.000
68	B	68	PRO	0	0.024	0.028	4.045	0.143	0.283	0.000	-0.048	-0.092	0.000
69	B	69	ALA	0	-0.010	-0.032	4.296	-0.033	0.070	-0.001	-0.020	-0.083	0.000
70	B	70	ASN	0	-0.070	-0.028	5.886	0.116	0.116	0.000	0.000	0.000	0.000
71	B	71	ARG	1	0.809	0.879	8.985	-0.072	-0.072	0.000	0.000	0.000	0.000
72	B	72	TYR	0	0.002	-0.020	10.206	-0.256	-0.256	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.880	-0.943	11.682	-0.420	-0.420	0.000	0.000	0.000	0.000
74	B	74	LEU	0	0.010	0.018	10.113	-0.055	-0.055	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.015	0.004	7.862	-0.269	-0.269	0.000	0.000	0.000	0.000
76	B	76	CYS	0	-0.069	-0.032	10.741	-0.054	-0.054	0.000	0.000	0.000	0.000
77	B	77	LEU	0	0.058	0.035	13.642	-0.029	-0.029	0.000	0.000	0.000	0.000
78	B	78	GLU	-1	-0.711	-0.810	16.184	-0.579	-0.579	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.046	0.005	14.852	0.051	0.051	0.000	0.000	0.000	0.000
80	B	80	LEU	0	0.009	0.008	10.738	0.078	0.078	0.000	0.000	0.000	0.000
81	B	81	VAL	0	-0.027	-0.009	14.765	0.059	0.059	0.000	0.000	0.000	0.000
82	B	82	ARG	1	0.781	0.860	18.546	0.372	0.372	0.000	0.000	0.000	0.000
83	B	83	GLY	0	0.015	0.008	16.404	0.059	0.059	0.000	0.000	0.000	0.000
84	B	84	LEU	0	0.033	0.013	14.927	0.056	0.056	0.000	0.000	0.000	0.000
85	B	85	GLN	0	-0.020	-0.011	18.173	0.040	0.040	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.078	-0.039	20.975	0.047	0.047	0.000	0.000	0.000	0.000
87	B	87	PHE	0	0.042	0.030	18.227	0.038	0.038	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.774	0.882	20.534	0.465	0.465	0.000	0.000	0.000	0.000
89	B	89	GLU	-1	-0.871	-0.934	23.164	-0.254	-0.254	0.000	0.000	0.000	0.000
90	B	90	ARG	1	0.789	0.884	24.623	0.422	0.422	0.000	0.000	0.000	0.000
91	B	91	ILE	0	-0.047	-0.022	24.322	0.012	0.012	0.000	0.000	0.000	0.000
92	B	92	LYS	1	0.940	0.977	26.080	0.139	0.139	0.000	0.000	0.000	0.000
93	B	93	ALA	0	0.074	0.033	24.236	-0.013	-0.013	0.000	0.000	0.000	0.000
94	B	94	PRO	0	-0.029	-0.004	23.644	0.024	0.024	0.000	0.000	0.000	0.000
95	B	95	VAL	0	-0.030	-0.023	25.785	0.010	0.010	0.000	0.000	0.000	0.000
96	B	96	TYR	0	0.023	0.030	21.051	-0.009	-0.009	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.948	0.969	26.991	0.096	0.096	0.000	0.000	0.000	0.000
98	B	98	ARG	1	0.892	0.936	29.421	-0.015	-0.015	0.000	0.000	0.000	0.000
99	B	99	VAL	0	-0.029	-0.019	31.196	0.007	0.007	0.000	0.000	0.000	0.000
100	B	100	MET	0	0.007	-0.002	34.804	0.004	0.004	0.000	0.000	0.000	0.000
101	B	101	PRO	0	0.005	0.023	36.471	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	102	ASP	-1	-0.805	-0.903	38.836	-0.049	-0.049	0.000	0.000	0.000	0.000
103	B	103	GLY	0	-0.027	-0.003	42.498	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.837	0.908	39.383	0.059	0.059	0.000	0.000	0.000	0.000
105	B	105	ILE	0	0.025	0.001	38.121	-0.003	-0.003	0.000	0.000	0.000	0.000
106	B	106	GLN	0	0.004	0.009	34.548	0.008	0.008	0.000	0.000	0.000	0.000
107	B	107	LYS	1	0.840	0.903	35.529	-0.015	-0.015	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.005	0.014	30.967	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	109	ILE	0	0.006	0.000	34.359	0.008	0.008	0.000	0.000	0.000	0.000
110	B	110	ILE	0	0.009	0.006	30.766	0.003	0.003	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.043	-0.048	34.658	0.001	0.001	0.000	0.000	0.000	0.000
112	B	112	GLU	-1	-0.804	-0.910	35.095	0.129	0.129	0.000	0.000	0.000	0.000
113	B	113	GLU	-1	-0.806	-0.859	35.589	0.093	0.093	0.000	0.000	0.000	0.000
114	B	114	THR	0	0.031	0.022	30.230	0.008	0.008	0.000	0.000	0.000	0.000
115	B	115	ALA	0	0.014	0.023	30.729	0.018	0.018	0.000	0.000	0.000	0.000
116	B	116	LYS	1	0.734	0.836	31.371	-0.133	-0.133	0.000	0.000	0.000	0.000
117	B	117	ILE	0	-0.089	-0.013	28.313	0.011	0.011	0.000	0.000	0.000	0.000
118	B	118	ARG	1	0.833	0.902	20.335	-0.234	-0.234	0.000	0.000	0.000	0.000
119	B	119	PRO	0	-0.005	0.009	26.007	-0.015	-0.015	0.000	0.000	0.000	0.000
120	B	120	PHE	0	0.028	0.017	24.522	-0.016	-0.016	0.000	0.000	0.000	0.000
121	B	121	ALA	0	0.011	-0.002	26.278	0.013	0.013	0.000	0.000	0.000	0.000
122	B	122	VAL	0	-0.044	-0.011	24.200	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	123	ALA	0	0.032	0.008	26.533	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	124	ALA	0	-0.004	0.002	26.980	0.003	0.003	0.000	0.000	0.000	0.000
125	B	125	VAL	0	0.009	0.015	28.879	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.006	-0.001	25.777	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	127	ARG	1	0.822	0.888	29.909	0.063	0.063	0.000	0.000	0.000	0.000
128	B	128	ASN	0	-0.040	-0.059	31.995	-0.006	-0.006	0.000	0.000	0.000	0.000
129	B	129	ILE	0	0.067	0.050	26.933	-0.007	-0.007	0.000	0.000	0.000	0.000
130	B	130	LYS	1	0.840	0.925	29.806	0.169	0.169	0.000	0.000	0.000	0.000
131	B	131	PHE	0	0.061	0.039	24.143	-0.030	-0.030	0.000	0.000	0.000	0.000
132	B	132	THR	0	-0.018	-0.028	26.063	0.007	0.007	0.000	0.000	0.000	0.000
133	B	133	LYS	1	0.897	0.954	25.107	0.377	0.377	0.000	0.000	0.000	0.000
134	B	134	ASP	-1	-0.719	-0.851	21.304	-0.485	-0.485	0.000	0.000	0.000	0.000
135	B	135	ARG	1	0.897	0.963	21.057	0.295	0.295	0.000	0.000	0.000	0.000
136	B	136	TYR	0	-0.054	-0.037	22.110	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	137	ASP	-1	-0.825	-0.916	19.009	-0.492	-0.492	0.000	0.000	0.000	0.000
138	B	138	SER	0	-0.019	-0.044	17.334	-0.072	-0.072	0.000	0.000	0.000	0.000
139	B	139	PHE	0	-0.023	-0.006	17.254	0.003	0.003	0.000	0.000	0.000	0.000
140	B	140	ILE	0	-0.016	-0.013	18.351	0.038	0.038	0.000	0.000	0.000	0.000
141	B	141	GLU	-1	-0.867	-0.922	11.601	-1.149	-1.149	0.000	0.000	0.000	0.000
142	B	142	LEU	0	0.010	-0.001	13.800	0.006	0.006	0.000	0.000	0.000	0.000
143	B	143	GLN	0	-0.022	0.002	14.391	0.071	0.071	0.000	0.000	0.000	0.000
144	B	144	GLU	-1	-0.744	-0.874	13.959	0.062	0.062	0.000	0.000	0.000	0.000
145	B	145	LYS	1	0.828	0.933	8.091	2.276	2.276	0.000	0.000	0.000	0.000
146	B	146	LEU	0	0.056	0.007	9.802	0.230	0.230	0.000	0.000	0.000	0.000
147	B	147	HIS	0	0.024	0.029	12.044	0.249	0.249	0.000	0.000	0.000	0.000
148	B	148	GLN	0	-0.105	-0.067	8.600	0.281	0.281	0.000	0.000	0.000	0.000
149	B	149	ASN	0	0.017	0.017	6.943	1.070	1.070	0.000	0.000	0.000	0.000
150	B	150	ILE	0	0.062	0.042	8.804	0.092	0.092	0.000	0.000	0.000	0.000
151	B	151	CYS	0	-0.082	-0.027	10.868	-0.061	-0.061	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.919	0.946	11.613	-1.006	-1.006	0.000	0.000	0.000	0.000
153	B	153	LYS	1	0.895	0.944	8.618	-1.182	-1.182	0.000	0.000	0.000	0.000
154	B	154	ARG	1	0.863	0.936	13.527	-0.145	-0.145	0.000	0.000	0.000	0.000
155	B	155	ALA	0	0.005	0.015	16.179	-0.050	-0.050	0.000	0.000	0.000	0.000
156	B	156	LEU	0	-0.048	-0.020	15.864	-0.026	-0.026	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.018	0.004	17.337	-0.046	-0.046	0.000	0.000	0.000	0.000
158	B	158	ALA	0	-0.031	-0.018	17.731	0.029	0.029	0.000	0.000	0.000	0.000
159	B	159	ILE	0	-0.007	-0.015	17.353	-0.004	-0.004	0.000	0.000	0.000	0.000
160	B	160	GLY	0	0.035	0.035	21.165	-0.022	-0.022	0.000	0.000	0.000	0.000
161	B	161	THR	0	-0.059	-0.050	22.712	0.004	0.004	0.000	0.000	0.000	0.000
162	B	162	HIS	0	-0.014	-0.007	25.444	-0.015	-0.015	0.000	0.000	0.000	0.000
163	B	163	ASP	-1	-0.774	-0.879	29.109	-0.111	-0.111	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.028	-0.019	31.730	0.011	0.011	0.000	0.000	0.000	0.000
165	B	165	ASP	-1	-0.869	-0.936	34.039	-0.087	-0.087	0.000	0.000	0.000	0.000
166	B	166	THR	0	-0.064	-0.040	34.477	0.005	0.005	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.048	-0.013	33.217	0.008	0.008	0.000	0.000	0.000	0.000
168	B	168	SER	0	-0.008	-0.007	37.777	-0.004	-0.004	0.000	0.000	0.000	0.000
169	B	169	GLY	0	0.023	0.004	39.623	0.005	0.005	0.000	0.000	0.000	0.000
170	B	170	PRO	0	-0.043	-0.036	38.620	0.000	0.000	0.000	0.000	0.000	0.000
171	B	171	PHE	0	0.051	0.045	34.254	0.002	0.002	0.000	0.000	0.000	0.000
172	B	172	THR	0	-0.064	-0.028	35.830	0.006	0.006	0.000	0.000	0.000	0.000
173	B	173	TYR	0	-0.034	-0.033	27.816	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	174	THR	0	0.028	-0.008	33.257	0.003	0.003	0.000	0.000	0.000	0.000
175	B	175	ALA	0	0.012	-0.001	32.272	0.005	0.005	0.000	0.000	0.000	0.000
176	B	176	LYS	1	0.923	0.955	33.869	-0.057	-0.057	0.000	0.000	0.000	0.000
177	B	177	ARG	1	0.880	0.936	34.862	-0.062	-0.062	0.000	0.000	0.000	0.000
178	B	178	PRO	0	0.072	0.033	33.181	-0.008	-0.008	0.000	0.000	0.000	0.000
179	B	179	SER	0	-0.003	-0.013	35.132	-0.006	-0.006	0.000	0.000	0.000	0.000
180	B	180	ASP	-1	-0.846	-0.896	37.912	0.050	0.050	0.000	0.000	0.000	0.000
181	B	181	ILE	0	0.010	-0.002	33.530	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	182	LYS	1	0.941	0.990	36.580	-0.029	-0.029	0.000	0.000	0.000	0.000
183	B	183	PHE	0	0.049	0.018	29.556	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	LYS	1	0.899	0.946	34.025	0.045	0.045	0.000	0.000	0.000	0.000
185	B	185	PRO	0	-0.001	0.012	28.682	-0.007	-0.007	0.000	0.000	0.000	0.000
186	B	186	LEU	0	-0.027	-0.024	25.063	-0.004	-0.004	0.000	0.000	0.000	0.000
187	B	187	ASN	0	0.050	0.021	26.800	-0.004	-0.004	0.000	0.000	0.000	0.000
188	B	188	LYS	1	0.845	0.933	26.345	0.018	0.018	0.000	0.000	0.000	0.000
189	B	189	THR	0	0.005	0.001	31.722	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	190	LYS	1	0.963	0.975	35.213	0.010	0.010	0.000	0.000	0.000	0.000
191	B	191	GLU	-1	-0.900	-0.949	35.591	0.000	0.000	0.000	0.000	0.000	0.000
192	B	192	TYR	0	-0.045	-0.026	34.308	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	193	THR	0	-0.029	-0.029	35.811	0.000	0.000	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.027	0.018	32.203	0.002	0.002	0.000	0.000	0.000	0.000
195	B	195	CYS	0	-0.056	-0.051	32.112	0.009	0.009	0.000	0.000	0.000	0.000
196	B	196	GLU	-1	-0.824	-0.880	33.806	0.040	0.040	0.000	0.000	0.000	0.000
197	B	197	LEU	0	0.007	-0.016	29.925	0.001	0.001	0.000	0.000	0.000	0.000
198	B	198	MET	0	0.017	0.017	26.814	0.009	0.009	0.000	0.000	0.000	0.000
199	B	199	ASN	0	-0.021	-0.019	28.935	0.016	0.016	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.021	-0.002	29.481	0.003	0.003	0.000	0.000	0.000	0.000
201	B	201	TYR	0	0.049	0.011	25.117	-0.012	-0.012	0.000	0.000	0.000	0.000
202	B	202	LYS	1	0.848	0.936	25.055	-0.140	-0.140	0.000	0.000	0.000	0.000
203	B	203	THR	0	-0.024	-0.022	25.771	0.014	0.014	0.000	0.000	0.000	0.000
204	B	204	ASP	-1	-0.790	-0.889	22.806	-0.014	-0.014	0.000	0.000	0.000	0.000
205	B	205	ASN	0	0.004	-0.019	20.177	0.042	0.042	0.000	0.000	0.000	0.000
206	B	206	HIS	0	-0.001	0.027	15.118	0.048	0.048	0.000	0.000	0.000	0.000
207	B	207	LEU	0	0.013	-0.024	18.465	0.045	0.045	0.000	0.000	0.000	0.000
208	B	208	LYS	1	0.891	0.958	20.949	-0.126	-0.126	0.000	0.000	0.000	0.000
209	B	209	HIS	0	-0.027	-0.007	16.950	0.063	0.063	0.000	0.000	0.000	0.000
210	B	210	TYR	0	0.017	0.000	14.403	0.048	0.048	0.000	0.000	0.000	0.000
211	B	211	LEU	0	-0.004	0.009	19.298	0.011	0.011	0.000	0.000	0.000	0.000
212	B	212	HIS	0	0.036	0.010	23.089	-0.005	-0.005	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.040	-0.006	17.458	0.011	0.011	0.000	0.000	0.000	0.000
214	B	214	ILE	0	-0.030	0.009	18.607	0.027	0.027	0.000	0.000	0.000	0.000
215	B	215	GLU	-1	-0.897	-0.982	22.460	0.162	0.162	0.000	0.000	0.000	0.000
216	B	216	ASN	0	-0.004	-0.001	26.160	-0.007	-0.007	0.000	0.000	0.000	0.000
217	B	217	LYS	1	0.899	0.973	25.345	-0.242	-0.242	0.000	0.000	0.000	0.000
218	B	218	PRO	0	0.010	-0.003	31.257	-0.009	-0.009	0.000	0.000	0.000	0.000
219	B	219	LEU	0	-0.061	-0.033	33.235	-0.012	-0.012	0.000	0.000	0.000	0.000
220	B	220	TYR	0	0.014	-0.025	28.176	0.011	0.011	0.000	0.000	0.000	0.000
221	B	221	PRO	0	-0.020	0.017	26.838	-0.013	-0.013	0.000	0.000	0.000	0.000
222	B	222	VAL	0	-0.028	-0.036	29.718	-0.005	-0.005	0.000	0.000	0.000	0.000
223	B	223	ILE	0	0.024	0.011	28.629	0.005	0.005	0.000	0.000	0.000	0.000
224	B	224	TYR	0	-0.011	-0.001	32.517	-0.003	-0.003	0.000	0.000	0.000	0.000
225	B	225	ASP	-1	-0.678	-0.839	35.761	-0.009	-0.009	0.000	0.000	0.000	0.000
226	B	226	SER	0	-0.048	-0.018	37.865	0.004	0.004	0.000	0.000	0.000	0.000
227	B	227	ASN	0	-0.089	-0.050	40.568	0.001	0.001	0.000	0.000	0.000	0.000
228	B	228	GLY	0	-0.019	0.000	40.318	0.001	0.001	0.000	0.000	0.000	0.000
229	B	229	VAL	0	-0.018	-0.011	35.622	0.003	0.003	0.000	0.000	0.000	0.000
230	B	230	VAL	0	-0.042	-0.024	32.727	0.003	0.003	0.000	0.000	0.000	0.000
231	B	231	LEU	0	-0.005	0.008	30.460	-0.007	-0.007	0.000	0.000	0.000	0.000
232	B	232	SER	0	-0.029	-0.046	27.019	-0.008	-0.008	0.000	0.000	0.000	0.000
233	B	233	MET	0	-0.015	-0.002	27.738	0.006	0.006	0.000	0.000	0.000	0.000
234	B	234	PRO	0	0.002	-0.001	24.788	0.010	0.010	0.000	0.000	0.000	0.000
235	B	235	PRO	0	0.003	0.012	21.491	-0.004	-0.004	0.000	0.000	0.000	0.000
236	B	236	ILE	0	-0.045	-0.006	20.993	0.005	0.005	0.000	0.000	0.000	0.000
237	B	237	ILE	0	-0.035	-0.022	22.732	-0.021	-0.021	0.000	0.000	0.000	0.000
238	B	238	ASN	0	0.089	0.032	23.563	0.018	0.018	0.000	0.000	0.000	0.000
239	B	239	GLY	0	0.074	0.023	27.192	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	240	ASP	-1	-0.863	-0.907	30.274	-0.078	-0.078	0.000	0.000	0.000	0.000
241	B	241	HIS	0	-0.050	-0.032	31.775	-0.009	-0.009	0.000	0.000	0.000	0.000
242	B	242	SER	0	0.007	0.006	30.385	-0.004	-0.004	0.000	0.000	0.000	0.000
243	B	243	ARG	1	0.843	0.919	27.424	0.095	0.095	0.000	0.000	0.000	0.000
244	B	244	ILE	0	0.032	0.042	24.099	-0.008	-0.008	0.000	0.000	0.000	0.000
245	B	245	THR	0	-0.011	-0.009	27.351	-0.016	-0.016	0.000	0.000	0.000	0.000
246	B	246	VAL	0	0.000	-0.004	26.673	0.001	0.001	0.000	0.000	0.000	0.000
247	B	247	ASN	0	-0.016	-0.017	28.841	-0.013	-0.013	0.000	0.000	0.000	0.000
248	B	248	THR	0	-0.035	-0.022	29.790	0.007	0.007	0.000	0.000	0.000	0.000
249	B	249	ARG	1	0.801	0.912	31.466	0.132	0.132	0.000	0.000	0.000	0.000
250	B	250	ASN	0	-0.010	-0.007	32.086	0.005	0.005	0.000	0.000	0.000	0.000
251	B	251	ILE	0	0.028	0.025	26.170	0.001	0.001	0.000	0.000	0.000	0.000
252	B	252	PHE	0	-0.005	0.001	29.552	0.005	0.005	0.000	0.000	0.000	0.000
253	B	253	ILE	0	0.013	-0.008	23.493	-0.007	-0.007	0.000	0.000	0.000	0.000
254	B	254	GLU	-1	-0.781	-0.887	25.389	0.057	0.057	0.000	0.000	0.000	0.000
255	B	255	CYS	0	-0.008	0.005	22.161	-0.003	-0.003	0.000	0.000	0.000	0.000
256	B	256	THR	0	0.044	0.020	23.002	0.013	0.013	0.000	0.000	0.000	0.000
257	B	257	GLY	0	0.010	-0.008	22.176	0.023	0.023	0.000	0.000	0.000	0.000
258	B	258	THR	0	-0.015	-0.008	21.407	-0.017	-0.017	0.000	0.000	0.000	0.000
259	B	259	ASP	-1	-0.795	-0.856	18.965	0.451	0.451	0.000	0.000	0.000	0.000
260	B	260	PHE	0	0.047	0.017	21.290	-0.008	-0.008	0.000	0.000	0.000	0.000
261	B	261	THR	0	-0.013	-0.024	20.798	-0.028	-0.028	0.000	0.000	0.000	0.000
262	B	262	LYS	1	0.919	0.940	15.194	-0.633	-0.633	0.000	0.000	0.000	0.000
263	B	263	ALA	0	0.000	0.003	18.665	-0.026	-0.026	0.000	0.000	0.000	0.000
264	B	264	LYS	1	0.785	0.885	20.973	-0.177	-0.177	0.000	0.000	0.000	0.000
265	B	265	ILE	0	0.025	0.020	16.624	-0.031	-0.031	0.000	0.000	0.000	0.000
266	B	266	VAL	0	0.018	0.007	15.635	-0.036	-0.036	0.000	0.000	0.000	0.000
267	B	267	LEU	0	0.014	0.004	18.033	-0.058	-0.058	0.000	0.000	0.000	0.000
268	B	268	ASP	-1	-0.808	-0.927	21.028	-0.005	-0.005	0.000	0.000	0.000	0.000
269	B	269	ILE	0	0.002	0.002	14.697	-0.046	-0.046	0.000	0.000	0.000	0.000
270	B	270	ILE	0	0.013	0.006	18.057	-0.065	-0.065	0.000	0.000	0.000	0.000
271	B	271	VAL	0	-0.016	-0.018	19.368	-0.044	-0.044	0.000	0.000	0.000	0.000
272	B	272	THR	0	-0.011	0.007	19.670	-0.009	-0.009	0.000	0.000	0.000	0.000
273	B	273	MET	0	-0.041	0.019	15.133	-0.028	-0.028	0.000	0.000	0.000	0.000
274	B	274	PHE	0	0.048	0.007	18.102	-0.004	-0.004	0.000	0.000	0.000	0.000
275	B	275	SER	0	0.000	-0.015	22.635	0.001	0.001	0.000	0.000	0.000	0.000
276	B	276	GLU	-1	-0.877	-0.915	22.688	-0.366	-0.366	0.000	0.000	0.000	0.000
277	B	277	TYR	0	-0.074	-0.079	21.877	0.012	0.012	0.000	0.000	0.000	0.000
278	B	278	CYS	0	-0.025	0.019	27.392	0.010	0.010	0.000	0.000	0.000	0.000
279	B	279	GLU	-1	-0.813	-0.886	30.036	-0.138	-0.138	0.000	0.000	0.000	0.000
280	B	280	ASN	0	-0.062	-0.027	33.099	0.008	0.008	0.000	0.000	0.000	0.000
281	B	281	GLN	0	0.001	-0.012	28.150	0.013	0.013	0.000	0.000	0.000	0.000
282	B	282	PHE	0	0.001	-0.016	23.852	0.012	0.012	0.000	0.000	0.000	0.000
283	B	283	THR	0	-0.015	0.015	28.128	0.021	0.021	0.000	0.000	0.000	0.000
284	B	284	VAL	0	0.014	-0.004	26.472	-0.012	-0.012	0.000	0.000	0.000	0.000
285	B	285	GLU	-1	-0.843	-0.914	29.698	-0.047	-0.047	0.000	0.000	0.000	0.000
286	B	286	ALA	0	-0.028	-0.023	31.316	0.005	0.005	0.000	0.000	0.000	0.000
287	B	287	ALA	0	-0.008	0.003	31.466	-0.004	-0.004	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.803	-0.874	33.159	0.031	0.031	0.000	0.000	0.000	0.000
289	B	289	VAL	0	-0.005	0.003	30.015	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	290	VAL	0	-0.016	-0.014	33.395	0.004	0.004	0.000	0.000	0.000	0.000
291	B	291	PHE	0	0.036	0.013	29.802	0.005	0.005	0.000	0.000	0.000	0.000
292	B	292	PRO	0	0.045	0.013	34.107	-0.006	-0.006	0.000	0.000	0.000	0.000
293	B	293	ASN	0	-0.086	-0.045	36.817	-0.006	-0.006	0.000	0.000	0.000	0.000
294	B	294	GLY	0	0.043	0.033	38.637	-0.003	-0.003	0.000	0.000	0.000	0.000
295	B	295	LYS	1	0.890	0.950	37.600	-0.066	-0.066	0.000	0.000	0.000	0.000
296	B	296	SER	0	-0.003	-0.021	36.846	0.007	0.007	0.000	0.000	0.000	0.000
297	B	297	HIS	0	-0.044	-0.024	33.022	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	298	THR	0	-0.006	0.003	33.406	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	299	PHE	0	-0.023	0.015	27.668	0.008	0.008	0.000	0.000	0.000	0.000
300	B	300	PRO	0	0.094	0.041	25.698	-0.008	-0.008	0.000	0.000	0.000	0.000
301	B	301	GLU	-1	-0.844	-0.931	25.939	0.102	0.102	0.000	0.000	0.000	0.000
302	B	302	LEU	0	-0.042	-0.014	24.324	-0.003	-0.003	0.000	0.000	0.000	0.000
303	B	303	ALA	0	0.018	0.010	23.798	-0.009	-0.009	0.000	0.000	0.000	0.000
304	B	304	TYR	0	0.016	0.010	24.590	0.003	0.003	0.000	0.000	0.000	0.000
305	B	305	ARG	1	0.754	0.854	20.889	-0.137	-0.137	0.000	0.000	0.000	0.000
306	B	306	LYS	1	0.803	0.888	26.830	-0.003	-0.003	0.000	0.000	0.000	0.000
307	B	307	GLU	-1	-0.827	-0.870	24.993	0.123	0.123	0.000	0.000	0.000	0.000
308	B	308	MET	0	-0.027	-0.012	28.725	-0.016	-0.016	0.000	0.000	0.000	0.000
309	B	309	VAL	0	-0.008	-0.004	26.368	0.016	0.016	0.000	0.000	0.000	0.000
310	B	310	ARG	1	0.808	0.876	29.860	-0.041	-0.041	0.000	0.000	0.000	0.000
311	B	311	ALA	0	0.076	0.027	30.840	0.004	0.004	0.000	0.000	0.000	0.000
312	B	312	ASP	-1	-0.826	-0.903	30.664	0.014	0.014	0.000	0.000	0.000	0.000
313	B	313	LEU	0	-0.084	-0.033	27.617	0.005	0.005	0.000	0.000	0.000	0.000
314	B	314	ILE	0	0.082	0.035	24.764	0.010	0.010	0.000	0.000	0.000	0.000
315	B	315	ASN	0	0.055	0.030	26.583	-0.008	-0.008	0.000	0.000	0.000	0.000
316	B	316	LYS	1	0.890	0.942	28.495	-0.056	-0.056	0.000	0.000	0.000	0.000
317	B	317	LYS	1	0.847	0.917	24.275	-0.082	-0.082	0.000	0.000	0.000	0.000
318	B	318	VAL	0	0.055	0.035	22.658	0.012	0.012	0.000	0.000	0.000	0.000
319	B	319	GLY	0	-0.027	0.007	24.377	-0.005	-0.005	0.000	0.000	0.000	0.000
320	B	320	ILE	0	-0.007	0.002	25.942	-0.010	-0.010	0.000	0.000	0.000	0.000
321	B	321	ARG	1	0.885	0.919	29.130	0.032	0.032	0.000	0.000	0.000	0.000
322	B	322	GLU	-1	-0.734	-0.825	28.950	-0.099	-0.099	0.000	0.000	0.000	0.000
323	B	323	THR	0	0.008	0.013	31.833	0.011	0.011	0.000	0.000	0.000	0.000
324	B	324	PRO	0	0.025	0.005	32.114	-0.005	-0.005	0.000	0.000	0.000	0.000
325	B	325	GLU	-1	-0.846	-0.922	31.961	-0.084	-0.084	0.000	0.000	0.000	0.000
326	B	326	ASN	0	-0.013	-0.018	30.332	-0.012	-0.012	0.000	0.000	0.000	0.000
327	B	327	LEU	0	0.013	0.005	27.647	-0.011	-0.011	0.000	0.000	0.000	0.000
328	B	328	ALA	0	0.011	0.013	26.992	-0.004	-0.004	0.000	0.000	0.000	0.000
329	B	329	LYS	1	0.827	0.908	27.631	0.099	0.099	0.000	0.000	0.000	0.000
330	B	330	LEU	0	-0.028	-0.011	24.002	-0.017	-0.017	0.000	0.000	0.000	0.000
331	B	331	LEU	0	0.012	0.005	22.260	-0.017	-0.017	0.000	0.000	0.000	0.000
332	B	332	THR	0	-0.019	-0.023	22.781	-0.007	-0.007	0.000	0.000	0.000	0.000
333	B	333	ARG	1	0.758	0.863	22.482	0.272	0.272	0.000	0.000	0.000	0.000
334	B	334	MET	0	-0.004	0.021	15.600	-0.051	-0.051	0.000	0.000	0.000	0.000
335	B	335	TYR	0	0.011	-0.011	17.302	0.046	0.046	0.000	0.000	0.000	0.000
336	B	336	LEU	0	-0.006	0.014	19.578	0.029	0.029	0.000	0.000	0.000	0.000
337	B	337	LYS	1	0.821	0.930	22.904	0.057	0.057	0.000	0.000	0.000	0.000
338	B	338	SER	0	-0.014	-0.032	26.108	0.027	0.027	0.000	0.000	0.000	0.000
339	B	339	GLU	-1	-0.896	-0.950	28.685	-0.063	-0.063	0.000	0.000	0.000	0.000
340	B	340	VAL	0	-0.018	0.004	32.459	0.011	0.011	0.000	0.000	0.000	0.000
341	B	341	ILE	0	0.002	0.005	33.900	-0.002	-0.002	0.000	0.000	0.000	0.000
342	B	342	GLY	0	-0.010	-0.004	37.121	0.005	0.005	0.000	0.000	0.000	0.000
343	B	343	ASP	-1	-0.820	-0.913	38.724	0.000	0.000	0.000	0.000	0.000	0.000
344	B	344	GLY	0	-0.007	0.007	38.004	0.001	0.001	0.000	0.000	0.000	0.000
345	B	345	ASN	0	-0.051	-0.031	36.414	0.003	0.003	0.000	0.000	0.000	0.000
346	B	346	GLN	0	-0.036	-0.026	34.231	0.009	0.009	0.000	0.000	0.000	0.000
347	B	347	ILE	0	-0.027	-0.005	29.435	-0.009	-0.009	0.000	0.000	0.000	0.000
348	B	348	GLU	-1	-0.815	-0.901	30.857	0.001	0.001	0.000	0.000	0.000	0.000
349	B	349	ILE	0	0.003	-0.008	24.499	-0.012	-0.012	0.000	0.000	0.000	0.000
350	B	350	GLU	-1	-0.853	-0.928	26.901	-0.034	-0.034	0.000	0.000	0.000	0.000
351	B	351	ILE	0	0.000	-0.006	20.870	-0.019	-0.019	0.000	0.000	0.000	0.000
352	B	352	PRO	0	-0.005	-0.003	21.454	0.013	0.013	0.000	0.000	0.000	0.000
353	B	353	PRO	0	-0.021	-0.005	20.808	0.013	0.013	0.000	0.000	0.000	0.000
354	B	354	THR	0	-0.025	-0.017	17.445	0.034	0.034	0.000	0.000	0.000	0.000
355	B	355	ARG	1	0.838	0.917	14.731	0.236	0.236	0.000	0.000	0.000	0.000
356	B	356	ALA	0	-0.030	-0.024	16.392	0.034	0.034	0.000	0.000	0.000	0.000
357	B	357	ASP	-1	-0.842	-0.922	13.188	0.202	0.202	0.000	0.000	0.000	0.000
358	B	358	ILE	0	-0.008	0.018	15.173	0.038	0.038	0.000	0.000	0.000	0.000
359	B	359	ILE	0	-0.028	-0.022	17.207	-0.016	-0.016	0.000	0.000	0.000	0.000
360	B	360	HIS	0	-0.018	-0.012	19.997	-0.012	-0.012	0.000	0.000	0.000	0.000
361	B	361	ALA	0	0.033	0.011	21.419	-0.019	-0.019	0.000	0.000	0.000	0.000
362	B	362	CYS	0	-0.063	-0.054	20.328	-0.033	-0.033	0.000	0.000	0.000	0.000
363	B	363	ASP	-1	-0.739	-0.854	17.248	0.281	0.281	0.000	0.000	0.000	0.000
364	B	364	ILE	0	-0.006	0.001	18.514	-0.042	-0.042	0.000	0.000	0.000	0.000
365	B	365	VAL	0	-0.054	-0.033	21.088	-0.034	-0.034	0.000	0.000	0.000	0.000
366	B	366	GLU	-1	-0.805	-0.861	13.001	0.077	0.077	0.000	0.000	0.000	0.000
367	B	367	ASP	-1	-0.726	-0.864	15.992	-0.153	-0.153	0.000	0.000	0.000	0.000
368	B	368	ALA	0	-0.011	-0.008	18.063	-0.045	-0.045	0.000	0.000	0.000	0.000
369	B	369	ALA	0	-0.034	-0.023	19.216	-0.023	-0.023	0.000	0.000	0.000	0.000
370	B	370	ILE	0	-0.002	-0.003	13.777	-0.010	-0.010	0.000	0.000	0.000	0.000
371	B	371	ALA	0	0.025	0.019	17.932	-0.040	-0.040	0.000	0.000	0.000	0.000
372	B	372	TYR	0	-0.111	-0.073	20.674	-0.009	-0.009	0.000	0.000	0.000	0.000
373	B	373	GLY	0	0.092	0.070	19.969	-0.005	-0.005	0.000	0.000	0.000	0.000
374	B	374	TYR	0	0.004	-0.021	15.020	0.035	0.035	0.000	0.000	0.000	0.000
375	B	375	ASN	0	-0.021	-0.017	19.787	0.014	0.014	0.000	0.000	0.000	0.000
376	B	376	ASN	0	-0.036	-0.011	22.659	0.016	0.016	0.000	0.000	0.000	0.000
377	B	377	ILE	0	-0.045	-0.010	21.900	0.022	0.022	0.000	0.000	0.000	0.000
378	B	378	GLN	0	-0.034	-0.011	25.770	0.001	0.001	0.000	0.000	0.000	0.000
379	B	379	MET	0	0.025	0.008	25.294	0.018	0.018	0.000	0.000	0.000	0.000
380	B	380	THR	0	-0.024	-0.008	27.708	0.007	0.007	0.000	0.000	0.000	0.000
381	B	381	LEU	0	0.043	0.015	28.590	0.008	0.008	0.000	0.000	0.000	0.000
382	B	382	PRO	0	0.019	0.022	29.196	-0.005	-0.005	0.000	0.000	0.000	0.000
383	B	383	LYS	1	0.892	0.913	32.077	-0.041	-0.041	0.000	0.000	0.000	0.000
384	B	384	THR	0	0.010	0.020	33.403	-0.003	-0.003	0.000	0.000	0.000	0.000
385	B	385	TYR	0	0.011	0.007	35.179	0.007	0.007	0.000	0.000	0.000	0.000
386	B	386	THR	0	0.000	-0.007	34.423	0.005	0.005	0.000	0.000	0.000	0.000
387	B	387	ILE	0	-0.009	0.006	36.937	-0.003	-0.003	0.000	0.000	0.000	0.000
388	B	388	ALA	0	0.030	0.022	34.554	0.009	0.009	0.000	0.000	0.000	0.000
389	B	389	ASN	0	-0.026	-0.025	34.732	-0.008	-0.008	0.000	0.000	0.000	0.000
390	B	390	GLN	0	0.039	0.023	34.231	0.002	0.002	0.000	0.000	0.000	0.000
391	B	391	PHE	0	0.058	0.026	32.752	-0.006	-0.006	0.000	0.000	0.000	0.000
392	B	392	PRO	0	0.050	0.014	34.799	0.000	0.000	0.000	0.000	0.000	0.000
393	B	393	LEU	0	0.066	0.048	34.675	-0.005	-0.005	0.000	0.000	0.000	0.000
394	B	394	ASN	0	0.036	0.032	30.272	-0.001	-0.001	0.000	0.000	0.000	0.000
395	B	395	LYS	1	0.903	0.957	34.530	-0.119	-0.119	0.000	0.000	0.000	0.000
396	B	396	LEU	0	0.041	0.014	37.488	-0.006	-0.006	0.000	0.000	0.000	0.000
397	B	397	THR	0	-0.002	-0.023	33.924	-0.001	-0.001	0.000	0.000	0.000	0.000
398	B	398	GLU	-1	-0.798	-0.866	34.216	0.141	0.141	0.000	0.000	0.000	0.000
399	B	399	LEU	0	-0.033	-0.019	36.619	-0.007	-0.007	0.000	0.000	0.000	0.000
400	B	400	LEU	0	0.027	0.015	39.607	-0.006	-0.006	0.000	0.000	0.000	0.000
401	B	401	ARG	1	0.786	0.855	33.704	-0.155	-0.155	0.000	0.000	0.000	0.000
402	B	402	HIS	0	-0.039	-0.024	36.587	-0.009	-0.009	0.000	0.000	0.000	0.000
403	B	403	ASP	-1	-0.784	-0.886	40.193	0.078	0.078	0.000	0.000	0.000	0.000
404	B	404	MET	0	-0.020	0.006	40.092	-0.006	-0.006	0.000	0.000	0.000	0.000
405	B	405	ALA	0	0.004	0.005	39.159	-0.003	-0.003	0.000	0.000	0.000	0.000
406	B	406	ALA	0	-0.019	0.001	41.194	-0.006	-0.006	0.000	0.000	0.000	0.000
407	B	407	ALA	0	-0.043	-0.012	44.787	-0.005	-0.005	0.000	0.000	0.000	0.000
408	B	408	GLY	0	-0.017	-0.016	43.750	-0.001	-0.001	0.000	0.000	0.000	0.000
409	B	409	PHE	0	-0.065	-0.043	40.780	-0.002	-0.002	0.000	0.000	0.000	0.000
410	B	410	THR	0	-0.013	-0.013	35.644	-0.002	-0.002	0.000	0.000	0.000	0.000
411	B	411	GLU	-1	-0.829	-0.908	32.847	0.164	0.164	0.000	0.000	0.000	0.000
412	B	412	ALA	0	-0.015	-0.011	31.965	-0.003	-0.003	0.000	0.000	0.000	0.000
413	B	413	LEU	0	-0.006	-0.016	25.295	0.005	0.005	0.000	0.000	0.000	0.000
414	B	414	THR	0	-0.039	-0.008	27.303	0.008	0.008	0.000	0.000	0.000	0.000
415	B	415	PHE	0	0.022	0.009	21.655	0.016	0.016	0.000	0.000	0.000	0.000
416	B	416	ALA	0	0.030	0.003	24.131	-0.017	-0.017	0.000	0.000	0.000	0.000
417	B	417	LEU	0	-0.046	-0.018	21.531	0.000	0.000	0.000	0.000	0.000	0.000
418	B	418	CYS	0	-0.025	-0.014	25.703	-0.015	-0.015	0.000	0.000	0.000	0.000
419	B	419	SER	0	0.003	0.000	27.906	0.011	0.011	0.000	0.000	0.000	0.000
420	B	420	GLN	0	0.003	-0.026	29.963	-0.015	-0.015	0.000	0.000	0.000	0.000
421	B	421	GLU	-1	-0.802	-0.892	32.799	0.178	0.178	0.000	0.000	0.000	0.000
422	B	422	ASP	-1	-0.791	-0.877	31.150	0.214	0.214	0.000	0.000	0.000	0.000
423	B	423	ILE	0	-0.022	-0.032	32.866	-0.006	-0.006	0.000	0.000	0.000	0.000
424	B	424	ALA	0	-0.014	0.004	35.674	-0.003	-0.003	0.000	0.000	0.000	0.000
425	B	425	ASP	-1	-0.821	-0.907	37.656	0.162	0.162	0.000	0.000	0.000	0.000
426	B	426	LYS	1	0.786	0.875	34.112	-0.194	-0.194	0.000	0.000	0.000	0.000
427	B	427	LEU	0	-0.031	-0.027	37.974	-0.009	-0.009	0.000	0.000	0.000	0.000
428	B	428	GLY	0	0.001	0.013	41.487	-0.006	-0.006	0.000	0.000	0.000	0.000
429	B	429	VAL	0	-0.065	-0.033	41.135	-0.005	-0.005	0.000	0.000	0.000	0.000
430	B	430	ASP	-1	-0.777	-0.856	40.956	0.166	0.166	0.000	0.000	0.000	0.000
431	B	431	ILE	0	0.080	0.010	34.689	0.005	0.005	0.000	0.000	0.000	0.000
432	B	432	SER	0	-0.117	-0.066	37.235	0.010	0.010	0.000	0.000	0.000	0.000
433	B	433	ALA	0	-0.012	-0.010	39.246	0.003	0.003	0.000	0.000	0.000	0.000
434	B	434	THR	0	-0.018	-0.013	36.458	0.003	0.003	0.000	0.000	0.000	0.000
435	B	435	LYS	1	0.854	0.926	36.981	-0.189	-0.189	0.000	0.000	0.000	0.000
436	B	436	ALA	0	0.065	0.039	32.553	0.011	0.011	0.000	0.000	0.000	0.000
437	B	437	VAL	0	-0.004	-0.011	27.430	-0.003	-0.003	0.000	0.000	0.000	0.000
438	B	438	HIS	0	0.011	0.007	28.597	0.009	0.009	0.000	0.000	0.000	0.000
439	B	439	ILE	0	-0.017	0.001	22.240	0.016	0.016	0.000	0.000	0.000	0.000
440	B	440	SER	0	-0.011	-0.008	22.383	-0.031	-0.031	0.000	0.000	0.000	0.000
441	B	441	ASN	0	-0.031	-0.025	21.154	0.012	0.012	0.000	0.000	0.000	0.000
442	B	442	PRO	0	0.016	0.029	20.937	0.045	0.045	0.000	0.000	0.000	0.000
443	B	443	LYS	1	0.955	0.956	14.552	-0.802	-0.802	0.000	0.000	0.000	0.000
444	B	444	THR	0	0.023	0.019	20.539	-0.036	-0.036	0.000	0.000	0.000	0.000
445	B	445	ALA	0	0.059	0.028	23.570	0.009	0.009	0.000	0.000	0.000	0.000
446	B	446	GLU	-1	-0.880	-0.942	25.402	0.264	0.264	0.000	0.000	0.000	0.000
447	B	447	PHE	0	-0.036	-0.022	18.524	0.031	0.031	0.000	0.000	0.000	0.000
448	B	448	GLN	0	0.031	0.018	24.057	0.010	0.010	0.000	0.000	0.000	0.000
449	B	449	VAL	0	0.003	0.005	26.861	0.002	0.002	0.000	0.000	0.000	0.000
450	B	450	ALA	0	0.025	0.022	26.428	0.012	0.012	0.000	0.000	0.000	0.000
451	B	451	ARG	1	0.733	0.840	27.958	-0.293	-0.293	0.000	0.000	0.000	0.000
452	B	452	THR	0	0.058	0.025	30.639	0.000	0.000	0.000	0.000	0.000	0.000
453	B	453	THR	0	-0.101	-0.085	34.024	-0.014	-0.014	0.000	0.000	0.000	0.000
454	B	454	LEU	0	0.049	0.007	32.097	0.011	0.011	0.000	0.000	0.000	0.000
455	B	455	LEU	0	0.008	0.019	34.677	-0.001	-0.001	0.000	0.000	0.000	0.000
456	B	456	PRO	0	0.042	0.008	33.990	-0.006	-0.006	0.000	0.000	0.000	0.000
457	B	457	GLY	0	0.019	0.011	32.110	0.000	0.000	0.000	0.000	0.000	0.000
458	B	458	LEU	0	0.001	0.012	32.850	-0.005	-0.005	0.000	0.000	0.000	0.000
459	B	459	LEU	0	0.002	0.000	35.474	-0.009	-0.009	0.000	0.000	0.000	0.000
460	B	460	LYS	1	0.848	0.903	29.457	-0.243	-0.243	0.000	0.000	0.000	0.000
461	B	461	THR	0	-0.027	-0.016	32.213	0.000	0.000	0.000	0.000	0.000	0.000
462	B	462	ILE	0	-0.014	-0.014	33.351	-0.010	-0.010	0.000	0.000	0.000	0.000
463	B	463	ALA	0	-0.014	-0.001	34.871	-0.009	-0.009	0.000	0.000	0.000	0.000
464	B	464	ALA	0	0.013	0.008	32.009	-0.008	-0.008	0.000	0.000	0.000	0.000
465	B	465	ASN	0	-0.091	-0.062	32.635	-0.015	-0.015	0.000	0.000	0.000	0.000
466	B	466	ARG	1	0.852	0.902	36.169	-0.108	-0.108	0.000	0.000	0.000	0.000
467	B	467	LYS	1	0.899	0.971	34.787	-0.089	-0.089	0.000	0.000	0.000	0.000
468	B	468	MET	0	-0.014	-0.012	37.760	-0.003	-0.003	0.000	0.000	0.000	0.000
469	B	469	PRO	0	-0.005	-0.011	40.710	-0.002	-0.002	0.000	0.000	0.000	0.000
470	B	470	LEU	0	-0.010	-0.006	43.962	0.004	0.004	0.000	0.000	0.000	0.000
471	B	471	PRO	0	-0.009	0.013	46.046	0.002	0.002	0.000	0.000	0.000	0.000
472	B	472	LEU	0	0.043	0.024	38.994	0.001	0.001	0.000	0.000	0.000	0.000
473	B	473	LYS	1	0.828	0.938	41.966	-0.082	-0.082	0.000	0.000	0.000	0.000
474	B	474	LEU	0	0.015	0.008	35.547	0.000	0.000	0.000	0.000	0.000	0.000
475	B	475	PHE	0	-0.001	-0.011	37.026	-0.002	-0.002	0.000	0.000	0.000	0.000
476	B	476	GLU	-1	-0.725	-0.810	30.549	0.241	0.241	0.000	0.000	0.000	0.000
477	B	477	ILE	0	-0.021	-0.005	34.192	-0.005	-0.005	0.000	0.000	0.000	0.000
478	B	478	SER	0	-0.005	-0.021	30.435	0.014	0.014	0.000	0.000	0.000	0.000
479	B	479	ASP	-1	-0.821	-0.876	29.105	0.263	0.263	0.000	0.000	0.000	0.000
480	B	480	ILE	0	-0.036	0.015	30.703	0.011	0.011	0.000	0.000	0.000	0.000
481	B	481	VAL	0	0.001	-0.009	28.323	-0.001	-0.001	0.000	0.000	0.000	0.000
482	B	482	ILE	0	0.000	-0.002	31.422	-0.007	-0.007	0.000	0.000	0.000	0.000
483	B	483	LYS	1	0.947	0.977	32.240	-0.234	-0.234	0.000	0.000	0.000	0.000
484	B	484	ASP	-1	-0.817	-0.916	34.014	0.190	0.190	0.000	0.000	0.000	0.000
485	B	485	SER	0	0.017	0.010	34.832	0.008	0.008	0.000	0.000	0.000	0.000
486	B	486	ASN	0	-0.041	-0.007	37.022	-0.003	-0.003	0.000	0.000	0.000	0.000
487	B	487	THR	0	-0.031	-0.035	32.088	0.002	0.002	0.000	0.000	0.000	0.000
488	B	488	ASP	-1	-0.877	-0.934	28.802	0.305	0.305	0.000	0.000	0.000	0.000
489	B	489	VAL	0	-0.015	-0.002	25.994	0.009	0.009	0.000	0.000	0.000	0.000
490	B	490	GLY	0	0.012	0.019	28.986	0.009	0.009	0.000	0.000	0.000	0.000
491	B	491	ALA	0	-0.042	-0.031	29.396	-0.009	-0.009	0.000	0.000	0.000	0.000
492	B	492	LYS	1	0.814	0.912	31.027	-0.204	-0.204	0.000	0.000	0.000	0.000
493	B	493	ASN	0	-0.017	-0.021	27.612	0.004	0.004	0.000	0.000	0.000	0.000
494	B	494	TYR	0	-0.064	-0.035	31.805	-0.019	-0.019	0.000	0.000	0.000	0.000
495	B	495	ARG	1	0.819	0.886	30.318	-0.221	-0.221	0.000	0.000	0.000	0.000
496	B	496	HIS	0	0.054	0.026	35.556	-0.013	-0.013	0.000	0.000	0.000	0.000
497	B	497	LEU	0	0.025	0.024	36.485	0.007	0.007	0.000	0.000	0.000	0.000
498	B	498	CYS	0	-0.064	-0.038	37.189	-0.005	-0.005	0.000	0.000	0.000	0.000
499	B	499	ALA	0	0.025	0.009	38.511	0.001	0.001	0.000	0.000	0.000	0.000
500	B	500	VAL	0	0.014	-0.003	39.408	-0.001	-0.001	0.000	0.000	0.000	0.000
501	B	501	TYR	0	0.031	0.020	42.157	-0.004	-0.004	0.000	0.000	0.000	0.000
502	B	502	TYR	0	0.072	0.038	42.477	0.000	0.000	0.000	0.000	0.000	0.000
503	B	503	ASN	0	0.049	0.024	44.764	-0.004	-0.004	0.000	0.000	0.000	0.000
504	B	504	LYS	1	0.917	0.934	47.747	-0.061	-0.061	0.000	0.000	0.000	0.000
505	B	505	ASN	0	-0.004	0.015	50.906	-0.002	-0.002	0.000	0.000	0.000	0.000
506	B	506	PRO	0	0.021	0.016	49.323	0.002	0.002	0.000	0.000	0.000	0.000
507	B	507	GLY	0	0.055	0.016	49.313	-0.003	-0.003	0.000	0.000	0.000	0.000
508	B	508	PHE	0	-0.021	-0.013	50.126	0.003	0.003	0.000	0.000	0.000	0.000
509	B	509	GLU	-1	-0.815	-0.909	51.760	0.073	0.073	0.000	0.000	0.000	0.000
510	B	510	ILE	0	-0.018	-0.008	49.332	0.001	0.001	0.000	0.000	0.000	0.000
511	B	511	ILE	0	-0.030	-0.015	45.102	0.002	0.002	0.000	0.000	0.000	0.000
512	B	512	HIS	0	-0.043	-0.027	48.881	0.004	0.004	0.000	0.000	0.000	0.000
513	B	513	GLY	0	0.021	0.008	51.524	0.001	0.001	0.000	0.000	0.000	0.000
514	B	514	LEU	0	-0.031	-0.018	43.910	0.000	0.000	0.000	0.000	0.000	0.000
515	B	515	LEU	0	0.027	0.014	47.852	0.003	0.003	0.000	0.000	0.000	0.000
516	B	516	ASP	-1	-0.785	-0.870	48.830	0.081	0.081	0.000	0.000	0.000	0.000
517	B	517	ARG	1	0.802	0.896	47.576	-0.081	-0.081	0.000	0.000	0.000	0.000
518	B	518	ILE	0	0.015	-0.005	44.212	0.001	0.001	0.000	0.000	0.000	0.000
519	B	519	MET	0	-0.048	-0.021	47.217	0.002	0.002	0.000	0.000	0.000	0.000
520	B	520	GLN	0	-0.004	-0.002	50.145	-0.001	-0.001	0.000	0.000	0.000	0.000
521	B	521	LEU	0	-0.054	-0.021	46.230	-0.002	-0.002	0.000	0.000	0.000	0.000
522	B	522	LEU	0	-0.087	-0.039	44.032	0.002	0.002	0.000	0.000	0.000	0.000
523	B	523	ASP	-1	-0.941	-0.958	48.119	0.079	0.079	0.000	0.000	0.000	0.000
524	B	524	VAL	0	-0.023	-0.004	49.459	0.001	0.001	0.000	0.000	0.000	0.000
525	B	525	PRO	0	0.020	0.016	52.726	-0.001	-0.001	0.000	0.000	0.000	0.000
526	B	526	PRO	0	0.019	0.012	56.104	0.002	0.002	0.000	0.000	0.000	0.000
527	B	527	GLY	0	0.009	-0.013	57.447	-0.004	-0.004	0.000	0.000	0.000	0.000
528	B	528	GLU	-1	-0.812	-0.898	57.130	0.085	0.085	0.000	0.000	0.000	0.000
529	B	529	ASP	-1	-0.857	-0.912	59.037	0.068	0.068	0.000	0.000	0.000	0.000
530	B	530	LYS	1	0.779	0.872	59.135	-0.066	-0.066	0.000	0.000	0.000	0.000
531	B	531	GLY	0	0.010	0.013	56.638	0.001	0.001	0.000	0.000	0.000	0.000
532	B	532	GLY	0	0.007	0.011	53.896	0.003	0.003	0.000	0.000	0.000	0.000
533	B	533	TYR	0	-0.058	-0.077	52.002	0.005	0.005	0.000	0.000	0.000	0.000
534	B	534	VAL	0	-0.034	-0.015	53.576	-0.005	-0.005	0.000	0.000	0.000	0.000
535	B	535	ILE	0	0.013	0.020	52.855	0.005	0.005	0.000	0.000	0.000	0.000
536	B	536	LYS	1	0.786	0.876	53.812	-0.090	-0.090	0.000	0.000	0.000	0.000
537	B	537	ALA	0	0.010	0.002	54.132	0.003	0.003	0.000	0.000	0.000	0.000
538	B	538	SER	0	-0.020	-0.013	51.779	-0.001	-0.001	0.000	0.000	0.000	0.000
539	B	539	GLU	-1	-0.804	-0.908	52.321	0.091	0.091	0.000	0.000	0.000	0.000
540	B	540	GLY	0	0.024	0.001	48.256	0.004	0.004	0.000	0.000	0.000	0.000
541	B	541	PRO	0	-0.021	-0.002	45.386	-0.003	-0.003	0.000	0.000	0.000	0.000
542	B	542	ALA	0	0.026	0.019	43.555	0.000	0.000	0.000	0.000	0.000	0.000
543	B	543	PHE	0	-0.037	-0.033	44.742	0.001	0.001	0.000	0.000	0.000	0.000
544	B	544	PHE	0	-0.014	-0.012	48.399	-0.002	-0.002	0.000	0.000	0.000	0.000
545	B	545	PRO	0	0.051	0.017	51.572	-0.001	-0.001	0.000	0.000	0.000	0.000
546	B	546	GLY	0	-0.031	-0.007	54.488	-0.003	-0.003	0.000	0.000	0.000	0.000
547	B	547	ARG	1	0.846	0.925	53.220	-0.075	-0.075	0.000	0.000	0.000	0.000
548	B	548	CYS	0	-0.012	0.002	50.217	0.005	0.005	0.000	0.000	0.000	0.000
549	B	549	ALA	0	-0.001	0.000	50.686	-0.004	-0.004	0.000	0.000	0.000	0.000
550	B	550	GLU	-1	-0.845	-0.890	48.678	0.117	0.117	0.000	0.000	0.000	0.000
551	B	551	ILE	0	-0.019	-0.005	47.937	-0.005	-0.005	0.000	0.000	0.000	0.000
552	B	552	PHE	0	0.024	0.004	48.935	0.005	0.005	0.000	0.000	0.000	0.000
553	B	553	ALA	0	0.032	0.001	48.891	-0.005	-0.005	0.000	0.000	0.000	0.000
554	B	554	ARG	1	0.858	0.937	47.586	-0.099	-0.099	0.000	0.000	0.000	0.000
555	B	555	GLY	0	0.011	0.019	50.173	0.002	0.002	0.000	0.000	0.000	0.000
556	B	556	GLN	0	-0.074	-0.040	43.907	0.003	0.003	0.000	0.000	0.000	0.000
557	B	557	SER	0	-0.020	-0.024	47.527	-0.002	-0.002	0.000	0.000	0.000	0.000
558	B	558	VAL	0	-0.021	-0.014	44.600	0.006	0.006	0.000	0.000	0.000	0.000
559	B	559	GLY	0	0.015	-0.006	43.751	0.008	0.008	0.000	0.000	0.000	0.000
560	B	560	LYS	1	0.852	0.945	40.109	-0.160	-0.160	0.000	0.000	0.000	0.000
561	B	561	LEU	0	0.023	0.008	45.560	0.003	0.003	0.000	0.000	0.000	0.000
562	B	562	GLY	0	0.034	0.014	47.334	-0.004	-0.004	0.000	0.000	0.000	0.000
563	B	563	VAL	0	-0.055	-0.023	47.336	0.002	0.002	0.000	0.000	0.000	0.000
564	B	564	LEU	0	-0.007	-0.002	42.417	0.001	0.001	0.000	0.000	0.000	0.000
565	B	565	HIS	0	0.036	0.019	46.584	-0.007	-0.007	0.000	0.000	0.000	0.000
566	B	566	PRO	0	0.036	-0.004	46.329	0.004	0.004	0.000	0.000	0.000	0.000
567	B	567	ASP	-1	-0.838	-0.897	45.736	0.107	0.107	0.000	0.000	0.000	0.000
568	B	568	VAL	0	0.007	0.015	41.849	0.004	0.004	0.000	0.000	0.000	0.000
569	B	569	ILE	0	-0.050	-0.015	41.540	0.005	0.005	0.000	0.000	0.000	0.000
570	B	570	THR	0	-0.043	-0.037	42.007	0.002	0.002	0.000	0.000	0.000	0.000
571	B	571	LYS	1	0.844	0.932	40.328	-0.122	-0.122	0.000	0.000	0.000	0.000
572	B	572	PHE	0	-0.064	-0.024	34.995	0.010	0.010	0.000	0.000	0.000	0.000
573	B	573	GLU	-1	-0.912	-0.945	36.239	0.128	0.128	0.000	0.000	0.000	0.000
574	B	574	LEU	0	-0.057	-0.002	38.440	-0.006	-0.006	0.000	0.000	0.000	0.000
575	B	575	THR	0	-0.034	-0.029	41.663	-0.003	-0.003	0.000	0.000	0.000	0.000
576	B	576	MET	0	-0.029	0.000	44.867	-0.006	-0.006	0.000	0.000	0.000	0.000
577	B	577	PRO	0	0.022	0.022	45.820	0.005	0.005	0.000	0.000	0.000	0.000
578	B	578	CYS	0	-0.029	-0.033	43.583	0.002	0.002	0.000	0.000	0.000	0.000
579	B	579	SER	0	-0.012	-0.008	46.122	-0.001	-0.001	0.000	0.000	0.000	0.000
580	B	580	SER	0	-0.030	-0.013	42.729	0.004	0.004	0.000	0.000	0.000	0.000
581	B	581	LEU	0	0.064	0.029	43.222	-0.005	-0.005	0.000	0.000	0.000	0.000
582	B	582	GLU	-1	-0.773	-0.857	37.925	0.181	0.181	0.000	0.000	0.000	0.000
583	B	583	ILE	0	0.023	0.019	41.506	-0.003	-0.003	0.000	0.000	0.000	0.000
584	B	584	ASN	0	0.040	0.021	39.574	0.009	0.009	0.000	0.000	0.000	0.000
585	B	585	ILE	0	0.035	-0.002	37.423	-0.007	-0.007	0.000	0.000	0.000	0.000
586	B	586	GLY	0	-0.017	0.001	39.645	-0.003	-0.003	0.000	0.000	0.000	0.000
587	B	587	PRO	0	-0.032	-0.027	40.200	-0.003	-0.003	0.000	0.000	0.000	0.000
588	B	588	PHE	0	-0.007	0.005	43.384	-0.007	-0.007	0.000	0.000	0.000	0.000
589	B	589	LEU	0	-0.020	0.007	38.920	-0.007	-0.007	0.000	0.000	0.000	0.000

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