FMO DATABASE

FMODB ID: G6R71

Calculation Name: 2V3C-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V3C

Chain ID: D

ChEMBL ID:

UniProt ID: Q58440

Base Structure: X-ray

Registration Date: 2023-06-22

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	401
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6512499.916608
FMO2-HF: Nuclear repulsion	6357571.854442
FMO2-HF: Total energy	-154928.062166
FMO2-MP2: Total energy	-155385.887345

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(D:2:MET)

Summations of interaction energy for fragment #1(D:2: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.
-9.32	-8.618	26.328	-8.059	-18.972	-0.021

Interaction energy analysis for fragmet #1(D:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : 0.010

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	D	4	LYN	0	-0.009	-0.041	2.106	1.191	-0.741	9.331	-3.429	-3.970	-0.008
4	D	5	LEU	0	-0.061	-0.010	2.771	0.470	1.394	0.298	-0.305	-0.917	0.000
5	D	6	GLY	0	0.108	0.015	3.747	0.385	0.604	0.001	-0.046	-0.174	0.000
6	D	7	GLU	-1	-0.804	-0.876	5.708	-1.008	-1.008	0.000	0.000	0.000	0.000
7	D	8	ASN	0	0.029	-0.011	7.272	0.208	0.208	0.000	0.000	0.000	0.000
8	D	9	LEU	0	-0.025	0.034	7.543	0.269	0.269	0.000	0.000	0.000	0.000
9	D	10	ASN	0	-0.039	-0.030	9.239	0.314	0.314	0.000	0.000	0.000	0.000
10	D	11	LYS	1	0.858	0.922	10.814	1.017	1.017	0.000	0.000	0.000	0.000
11	D	12	ALA	0	-0.040	-0.046	12.226	0.089	0.089	0.000	0.000	0.000	0.000
12	D	13	LEU	0	0.002	-0.022	13.442	0.058	0.058	0.000	0.000	0.000	0.000
13	D	14	ASN	0	0.013	-0.003	14.430	0.007	0.007	0.000	0.000	0.000	0.000
14	D	15	LYN	0	-0.091	-0.022	16.155	-0.041	-0.041	0.000	0.000	0.000	0.000
15	D	16	LEU	0	-0.052	-0.031	18.857	0.044	0.044	0.000	0.000	0.000	0.000
16	D	17	LYN	0	0.018	0.035	15.390	0.037	0.037	0.000	0.000	0.000	0.000
17	D	18	ALA	0	-0.036	-0.037	19.706	0.016	0.016	0.000	0.000	0.000	0.000
18	D	19	ALA	0	0.014	0.017	22.901	0.011	0.011	0.000	0.000	0.000	0.000
19	D	20	ALA	0	0.027	0.014	26.009	0.012	0.012	0.000	0.000	0.000	0.000
20	D	21	PHE	0	0.039	0.017	26.971	-0.001	-0.001	0.000	0.000	0.000	0.000
21	D	22	VAL	0	-0.017	0.003	24.770	0.008	0.008	0.000	0.000	0.000	0.000
22	D	23	ASP	-1	-0.826	-0.911	26.998	0.043	0.043	0.000	0.000	0.000	0.000
23	D	24	LYS	1	0.951	0.963	27.053	-0.033	-0.033	0.000	0.000	0.000	0.000
24	D	25	LYS	1	1.000	0.988	25.791	-0.027	-0.027	0.000	0.000	0.000	0.000
25	D	26	LEU	0	0.051	0.033	23.051	0.015	0.015	0.000	0.000	0.000	0.000
26	D	27	ILE	0	0.001	0.035	21.619	-0.010	-0.010	0.000	0.000	0.000	0.000
27	D	28	LYS	1	0.827	0.868	20.962	-0.134	-0.134	0.000	0.000	0.000	0.000
28	D	29	GLU	-1	-0.955	-0.991	20.156	-0.079	-0.079	0.000	0.000	0.000	0.000
29	D	30	VAL	0	0.066	0.070	15.392	-0.007	-0.007	0.000	0.000	0.000	0.000
30	D	31	ILE	0	-0.041	0.004	16.445	0.035	0.035	0.000	0.000	0.000	0.000
31	D	32	LYS	1	0.827	0.910	18.079	-0.031	-0.031	0.000	0.000	0.000	0.000
32	D	33	ASP	-1	-0.882	-0.950	15.092	0.061	0.061	0.000	0.000	0.000	0.000
33	D	34	ILE	0	0.032	-0.003	11.435	0.033	0.033	0.000	0.000	0.000	0.000
34	D	35	GLN	0	0.045	-0.005	11.716	0.112	0.112	0.000	0.000	0.000	0.000
35	D	36	ARG	1	0.964	0.980	10.503	-0.214	-0.214	0.000	0.000	0.000	0.000
36	D	37	ALA	0	-0.065	-0.027	8.592	0.098	0.098	0.000	0.000	0.000	0.000
37	D	38	LEU	0	0.066	0.028	8.570	0.254	0.254	0.000	0.000	0.000	0.000
38	D	39	ILE	0	-0.017	-0.009	9.123	0.261	0.261	0.000	0.000	0.000	0.000
39	D	40	GLN	0	-0.059	-0.023	7.456	0.407	0.407	0.000	0.000	0.000	0.000
40	D	41	ALA	0	0.030	0.014	5.330	0.224	0.224	0.000	0.000	0.000	0.000
41	D	42	ASP	-1	-0.835	-0.864	7.136	1.609	1.609	0.000	0.000	0.000	0.000
42	D	43	VAL	0	0.027	0.041	8.491	0.019	0.019	0.000	0.000	0.000	0.000
43	D	44	ASN	0	-0.065	-0.041	11.131	-0.277	-0.277	0.000	0.000	0.000	0.000
44	D	45	VAL	0	0.068	0.019	14.912	-0.026	-0.026	0.000	0.000	0.000	0.000
45	D	46	LYS	1	0.968	0.994	15.938	-0.483	-0.483	0.000	0.000	0.000	0.000
46	D	47	LEU	0	0.070	0.032	13.547	-0.094	-0.094	0.000	0.000	0.000	0.000
47	D	48	VAL	0	-0.031	0.017	13.023	-0.042	-0.042	0.000	0.000	0.000	0.000
48	D	49	LEU	0	-0.009	0.017	15.503	-0.094	-0.094	0.000	0.000	0.000	0.000
49	D	50	LYS	1	0.874	0.946	18.064	-0.662	-0.662	0.000	0.000	0.000	0.000
50	D	51	MET	0	0.158	0.083	13.943	-0.018	-0.018	0.000	0.000	0.000	0.000
51	D	52	SER	0	-0.104	-0.080	17.206	-0.066	-0.066	0.000	0.000	0.000	0.000
52	D	53	LYS	1	0.861	0.925	18.960	-0.377	-0.377	0.000	0.000	0.000	0.000
53	D	54	GLU	-1	-0.841	-0.895	20.595	0.238	0.238	0.000	0.000	0.000	0.000
54	D	55	ILE	0	0.045	0.030	16.147	-0.028	-0.028	0.000	0.000	0.000	0.000
55	D	56	GLU	-1	-0.784	-0.893	20.817	0.130	0.130	0.000	0.000	0.000	0.000
56	D	57	ARG	1	0.808	0.895	23.099	-0.227	-0.227	0.000	0.000	0.000	0.000
57	D	58	ARG	1	0.857	0.932	22.175	-0.182	-0.182	0.000	0.000	0.000	0.000
58	D	59	ALA	0	0.009	-0.025	23.669	-0.021	-0.021	0.000	0.000	0.000	0.000
59	D	60	LEU	0	-0.124	-0.046	25.057	-0.019	-0.019	0.000	0.000	0.000	0.000
60	D	61	GLU	-1	-0.969	-1.006	27.808	0.144	0.144	0.000	0.000	0.000	0.000
61	D	62	GLU	-1	-0.784	-0.870	27.363	0.135	0.135	0.000	0.000	0.000	0.000
62	D	63	LYS	1	0.786	0.947	26.754	-0.050	-0.050	0.000	0.000	0.000	0.000
63	D	64	THR	0	-0.021	-0.023	28.961	-0.006	-0.006	0.000	0.000	0.000	0.000
64	D	65	PRO	0	-0.057	-0.041	30.536	-0.001	-0.001	0.000	0.000	0.000	0.000
65	D	66	LYS	1	0.942	0.964	31.604	-0.034	-0.034	0.000	0.000	0.000	0.000
66	D	67	GLY	0	0.057	0.022	28.865	-0.003	-0.003	0.000	0.000	0.000	0.000
67	D	68	LEU	0	0.009	0.020	25.545	-0.004	-0.004	0.000	0.000	0.000	0.000
68	D	69	SER	0	-0.011	-0.026	27.282	-0.011	-0.011	0.000	0.000	0.000	0.000
69	D	70	LYS	1	0.925	0.956	23.793	0.089	0.089	0.000	0.000	0.000	0.000
70	D	71	LYS	1	0.835	0.922	22.404	0.149	0.149	0.000	0.000	0.000	0.000
71	D	72	GLU	-1	-0.703	-0.870	20.921	-0.096	-0.096	0.000	0.000	0.000	0.000
72	D	73	HIS	0	-0.045	0.009	21.937	0.022	0.022	0.000	0.000	0.000	0.000
73	D	74	ILE	0	0.031	-0.011	20.127	0.020	0.020	0.000	0.000	0.000	0.000
74	D	75	ILE	0	0.081	0.031	16.282	0.036	0.036	0.000	0.000	0.000	0.000
75	D	76	LYS	1	0.933	0.989	17.281	-0.094	-0.094	0.000	0.000	0.000	0.000
76	D	77	ILE	0	-0.020	-0.011	18.418	0.040	0.040	0.000	0.000	0.000	0.000
77	D	78	VAL	0	-0.047	-0.013	14.377	0.030	0.030	0.000	0.000	0.000	0.000
78	D	79	TYR	0	-0.069	-0.054	12.708	0.100	0.100	0.000	0.000	0.000	0.000
79	D	80	GLU	-1	-0.827	-0.908	14.451	0.261	0.261	0.000	0.000	0.000	0.000
80	D	81	GLU	-1	-0.811	-0.929	16.355	0.538	0.538	0.000	0.000	0.000	0.000
81	D	82	LEU	0	-0.139	-0.036	9.736	0.074	0.074	0.000	0.000	0.000	0.000
82	D	83	VAL	0	-0.022	-0.022	10.824	0.165	0.165	0.000	0.000	0.000	0.000
83	D	84	LYS	1	0.953	0.963	12.411	-0.320	-0.320	0.000	0.000	0.000	0.000
84	D	85	LEU	0	-0.132	-0.059	10.394	-0.001	-0.001	0.000	0.000	0.000	0.000
85	D	86	LEU	0	-0.035	-0.025	8.924	0.122	0.122	0.000	0.000	0.000	0.000
86	D	87	GLY	0	0.056	0.011	12.707	-0.096	-0.096	0.000	0.000	0.000	0.000
87	D	88	GLU	-1	-0.901	-0.950	14.683	0.678	0.678	0.000	0.000	0.000	0.000
88	D	89	GLU	-1	-0.700	-0.814	16.150	0.359	0.359	0.000	0.000	0.000	0.000
89	D	90	ALA	0	-0.096	-0.057	15.366	0.067	0.067	0.000	0.000	0.000	0.000
90	D	91	LYS	1	0.780	0.885	14.874	-0.517	-0.517	0.000	0.000	0.000	0.000
91	D	92	LYS	1	0.811	0.888	16.831	-0.388	-0.388	0.000	0.000	0.000	0.000
92	D	93	LEU	0	-0.051	-0.007	18.764	0.005	0.005	0.000	0.000	0.000	0.000
93	D	94	GLU	-1	-0.879	-0.920	21.549	0.258	0.258	0.000	0.000	0.000	0.000
94	D	95	LEU	0	0.056	0.002	22.097	0.000	0.000	0.000	0.000	0.000	0.000
95	D	96	ASN	0	-0.037	-0.007	25.946	-0.004	-0.004	0.000	0.000	0.000	0.000
96	D	97	PRO	0	0.038	0.026	28.909	-0.012	-0.012	0.000	0.000	0.000	0.000
97	D	98	LYS	1	0.948	0.967	31.619	-0.116	-0.116	0.000	0.000	0.000	0.000
98	D	99	LYS	1	0.853	0.905	33.532	-0.084	-0.084	0.000	0.000	0.000	0.000
99	D	100	GLN	0	0.075	0.074	31.550	0.001	0.001	0.000	0.000	0.000	0.000
100	D	101	ASN	0	-0.094	-0.082	28.119	-0.013	-0.013	0.000	0.000	0.000	0.000
101	D	102	VAL	0	0.007	0.017	27.135	0.009	0.009	0.000	0.000	0.000	0.000
102	D	103	ILE	0	0.060	0.060	21.341	0.011	0.011	0.000	0.000	0.000	0.000
103	D	104	LEU	0	0.003	-0.006	24.451	-0.017	-0.017	0.000	0.000	0.000	0.000
104	D	105	LEU	0	-0.027	-0.015	18.290	0.035	0.035	0.000	0.000	0.000	0.000
105	D	106	VAL	0	0.036	0.005	20.931	-0.018	-0.018	0.000	0.000	0.000	0.000
106	D	107	GLY	0	0.056	-0.020	18.889	0.059	0.059	0.000	0.000	0.000	0.000
107	D	108	ILE	0	0.041	0.023	17.111	-0.066	-0.066	0.000	0.000	0.000	0.000
108	D	109	GLN	0	0.007	0.009	19.768	-0.072	-0.072	0.000	0.000	0.000	0.000
109	D	110	GLY	0	-0.059	-0.036	17.447	0.044	0.044	0.000	0.000	0.000	0.000
110	D	111	SER	0	0.011	-0.001	14.366	0.030	0.030	0.000	0.000	0.000	0.000
111	D	112	GLY	0	0.022	-0.010	14.484	-0.058	-0.058	0.000	0.000	0.000	0.000
112	D	113	LYS	1	0.771	0.952	16.086	-0.238	-0.238	0.000	0.000	0.000	0.000
113	D	114	THR	0	0.017	0.028	18.290	-0.014	-0.014	0.000	0.000	0.000	0.000
114	D	115	THR	0	0.089	0.035	15.058	0.004	0.004	0.000	0.000	0.000	0.000
115	D	116	THR	0	-0.038	-0.034	13.453	-0.028	-0.028	0.000	0.000	0.000	0.000
116	D	117	ALA	0	0.037	0.016	15.630	0.012	0.012	0.000	0.000	0.000	0.000
117	D	118	ALA	0	-0.025	-0.030	17.945	-0.025	-0.025	0.000	0.000	0.000	0.000
118	D	119	LYS	1	0.791	0.919	10.507	0.180	0.180	0.000	0.000	0.000	0.000
119	D	120	LEU	0	-0.020	0.007	15.262	-0.031	-0.031	0.000	0.000	0.000	0.000
120	D	121	ALA	0	0.009	0.005	16.895	0.013	0.013	0.000	0.000	0.000	0.000
121	D	122	ARG	1	0.916	0.949	18.722	0.117	0.117	0.000	0.000	0.000	0.000
122	D	123	TYR	0	0.048	0.038	15.387	0.001	0.001	0.000	0.000	0.000	0.000
123	D	124	ILE	0	0.038	0.006	18.330	-0.006	-0.006	0.000	0.000	0.000	0.000
124	D	125	GLN	0	0.056	0.013	21.163	-0.011	-0.011	0.000	0.000	0.000	0.000
125	D	126	LYS	1	0.861	0.927	18.107	0.070	0.070	0.000	0.000	0.000	0.000
126	D	127	ARG	1	0.880	0.955	19.117	-0.159	-0.159	0.000	0.000	0.000	0.000
127	D	128	GLY	0	0.022	0.001	21.722	-0.010	-0.010	0.000	0.000	0.000	0.000
128	D	129	LEU	0	-0.032	-0.007	25.153	0.009	0.009	0.000	0.000	0.000	0.000
129	D	130	LYS	1	0.800	0.912	25.512	-0.053	-0.053	0.000	0.000	0.000	0.000
130	D	131	PRO	0	0.029	0.019	23.896	0.011	0.011	0.000	0.000	0.000	0.000
131	D	132	ALA	0	0.025	-0.032	26.348	-0.012	-0.012	0.000	0.000	0.000	0.000
132	D	133	LEU	0	-0.015	0.022	22.300	0.011	0.011	0.000	0.000	0.000	0.000
133	D	134	ILE	0	-0.032	0.004	26.448	-0.017	-0.017	0.000	0.000	0.000	0.000
134	D	135	ALA	0	0.044	0.030	26.979	0.017	0.017	0.000	0.000	0.000	0.000
135	D	136	ALA	0	0.058	0.015	27.986	0.006	0.006	0.000	0.000	0.000	0.000
136	D	137	ASP	-1	-0.767	-0.837	25.669	0.189	0.189	0.000	0.000	0.000	0.000
137	D	138	THR	0	-0.024	-0.001	28.140	-0.013	-0.013	0.000	0.000	0.000	0.000
138	D	139	TYR	0	0.040	0.023	23.949	0.006	0.006	0.000	0.000	0.000	0.000
139	D	140	ARG	1	0.925	0.919	23.852	-0.157	-0.157	0.000	0.000	0.000	0.000
140	D	141	PRO	0	0.056	0.031	28.018	-0.005	-0.005	0.000	0.000	0.000	0.000
141	D	142	ALA	0	-0.037	-0.008	26.063	-0.009	-0.009	0.000	0.000	0.000	0.000
142	D	143	ALA	0	-0.001	-0.002	23.593	-0.008	-0.008	0.000	0.000	0.000	0.000
143	D	144	TYR	0	-0.083	-0.080	24.110	-0.011	-0.011	0.000	0.000	0.000	0.000
144	D	145	GLU	-1	-0.751	-0.874	24.600	-0.047	-0.047	0.000	0.000	0.000	0.000
145	D	146	GLN	0	-0.073	-0.008	19.685	-0.029	-0.029	0.000	0.000	0.000	0.000
146	D	147	LEU	0	-0.001	-0.024	20.873	0.015	0.015	0.000	0.000	0.000	0.000
147	D	148	LYS	1	0.860	0.912	23.448	0.028	0.028	0.000	0.000	0.000	0.000
148	D	149	GLN	0	0.100	0.050	26.102	0.009	0.009	0.000	0.000	0.000	0.000
149	D	150	LEU	0	-0.044	-0.013	18.639	-0.014	-0.014	0.000	0.000	0.000	0.000
150	D	151	ALA	0	0.021	0.007	23.014	0.005	0.005	0.000	0.000	0.000	0.000
151	D	152	GLU	-1	-0.957	-0.972	25.663	-0.014	-0.014	0.000	0.000	0.000	0.000
152	D	153	LYS	1	0.854	0.953	21.413	0.132	0.132	0.000	0.000	0.000	0.000
153	D	154	ILE	0	-0.064	-0.055	21.647	-0.023	-0.023	0.000	0.000	0.000	0.000
154	D	155	HIS	0	0.031	0.029	25.480	0.002	0.002	0.000	0.000	0.000	0.000
155	D	156	VAL	0	-0.027	0.001	24.364	0.009	0.009	0.000	0.000	0.000	0.000
156	D	157	PRO	0	0.088	0.054	27.842	0.003	0.003	0.000	0.000	0.000	0.000
157	D	158	ILE	0	0.006	-0.005	26.806	0.012	0.012	0.000	0.000	0.000	0.000
158	D	159	TYR	0	0.006	-0.027	29.872	-0.006	-0.006	0.000	0.000	0.000	0.000
159	D	160	GLY	0	0.002	0.008	30.628	0.007	0.007	0.000	0.000	0.000	0.000
160	D	161	ASP	-1	-0.810	-0.922	32.711	0.070	0.070	0.000	0.000	0.000	0.000
161	D	162	GLU	-1	-0.916	-0.929	30.922	0.091	0.091	0.000	0.000	0.000	0.000
162	D	163	THR	0	-0.077	-0.019	35.306	-0.006	-0.006	0.000	0.000	0.000	0.000
163	D	164	ARG	1	0.904	0.954	38.494	-0.088	-0.088	0.000	0.000	0.000	0.000
164	D	165	THR	0	0.037	0.011	34.521	0.001	0.001	0.000	0.000	0.000	0.000
165	D	166	LYS	1	0.886	0.924	35.889	-0.120	-0.120	0.000	0.000	0.000	0.000
166	D	167	SER	0	0.141	0.065	31.258	-0.005	-0.005	0.000	0.000	0.000	0.000
167	D	168	PRO	0	-0.003	-0.019	33.337	-0.006	-0.006	0.000	0.000	0.000	0.000
168	D	169	VAL	0	-0.053	-0.033	35.501	-0.004	-0.004	0.000	0.000	0.000	0.000
169	D	170	ASP	-1	-0.815	-0.862	33.680	0.092	0.092	0.000	0.000	0.000	0.000
170	D	171	ILE	0	-0.028	-0.013	31.330	-0.003	-0.003	0.000	0.000	0.000	0.000
171	D	172	VAL	0	-0.006	-0.013	33.699	-0.005	-0.005	0.000	0.000	0.000	0.000
172	D	173	LYS	1	0.836	0.908	36.992	-0.074	-0.074	0.000	0.000	0.000	0.000
173	D	174	GLU	-1	-0.810	-0.904	33.840	0.069	0.069	0.000	0.000	0.000	0.000
174	D	175	GLY	0	-0.035	-0.024	32.054	-0.001	-0.001	0.000	0.000	0.000	0.000
175	D	176	MET	0	-0.060	-0.030	32.881	0.001	0.001	0.000	0.000	0.000	0.000
176	D	177	GLU	-1	-0.811	-0.878	36.157	0.052	0.052	0.000	0.000	0.000	0.000
177	D	178	LYS	1	0.767	0.893	30.458	-0.076	-0.076	0.000	0.000	0.000	0.000
178	D	179	PHE	0	-0.013	-0.021	34.584	-0.001	-0.001	0.000	0.000	0.000	0.000
179	D	180	LYS	1	0.870	0.928	36.156	-0.052	-0.052	0.000	0.000	0.000	0.000
180	D	181	LYS	1	0.915	0.924	35.851	-0.035	-0.035	0.000	0.000	0.000	0.000
181	D	182	ALA	0	-0.017	-0.005	30.562	-0.005	-0.005	0.000	0.000	0.000	0.000
182	D	183	ASP	-1	-0.837	-0.892	28.812	0.067	0.067	0.000	0.000	0.000	0.000
183	D	184	VAL	0	0.063	0.044	26.344	0.003	0.003	0.000	0.000	0.000	0.000
184	D	185	LEU	0	-0.034	-0.002	26.346	0.002	0.002	0.000	0.000	0.000	0.000
185	D	186	ILE	0	0.028	0.003	21.730	0.014	0.014	0.000	0.000	0.000	0.000
186	D	187	ILE	0	-0.018	-0.005	25.123	-0.020	-0.020	0.000	0.000	0.000	0.000
187	D	188	ASP	-1	-0.738	-0.884	22.196	0.233	0.233	0.000	0.000	0.000	0.000
188	D	189	THR	0	0.001	-0.023	24.229	-0.008	-0.008	0.000	0.000	0.000	0.000
189	D	190	ALA	0	0.035	0.033	22.660	-0.007	-0.007	0.000	0.000	0.000	0.000
190	D	191	GLY	0	-0.045	0.003	22.702	-0.026	-0.026	0.000	0.000	0.000	0.000
191	D	192	ARG	1	0.838	0.903	22.651	-0.148	-0.148	0.000	0.000	0.000	0.000
192	D	193	HIS	0	0.033	0.019	23.724	-0.023	-0.023	0.000	0.000	0.000	0.000
193	D	194	LYS	1	0.900	0.921	18.043	-0.514	-0.514	0.000	0.000	0.000	0.000
194	D	195	GLU	-1	-0.858	-0.917	21.987	0.444	0.444	0.000	0.000	0.000	0.000
195	D	196	GLU	-1	-0.819	-0.930	20.635	0.572	0.572	0.000	0.000	0.000	0.000
196	D	197	LYS	1	0.859	0.929	23.356	-0.387	-0.387	0.000	0.000	0.000	0.000
197	D	198	GLY	0	0.037	0.015	26.708	-0.009	-0.009	0.000	0.000	0.000	0.000
198	D	199	LEU	0	0.122	0.050	20.855	-0.024	-0.024	0.000	0.000	0.000	0.000
199	D	200	LEU	0	0.005	0.002	23.183	-0.018	-0.018	0.000	0.000	0.000	0.000
200	D	201	GLU	-1	-0.838	-0.916	26.430	0.204	0.204	0.000	0.000	0.000	0.000
201	D	202	GLU	-1	-0.994	-0.937	26.952	0.194	0.194	0.000	0.000	0.000	0.000
202	D	203	MET	0	-0.022	-0.057	23.728	0.005	0.005	0.000	0.000	0.000	0.000
203	D	204	LYS	1	0.890	0.953	28.654	-0.227	-0.227	0.000	0.000	0.000	0.000
204	D	205	GLN	0	-0.060	-0.027	30.847	-0.019	-0.019	0.000	0.000	0.000	0.000
205	D	206	ILE	0	-0.033	-0.014	30.491	-0.012	-0.012	0.000	0.000	0.000	0.000
206	D	207	LYS	1	0.948	0.985	30.114	-0.230	-0.230	0.000	0.000	0.000	0.000
207	D	208	GLU	-1	-0.906	-0.948	32.177	0.178	0.178	0.000	0.000	0.000	0.000
208	D	209	ILE	0	-0.093	-0.026	34.524	-0.013	-0.013	0.000	0.000	0.000	0.000
209	D	210	THR	0	-0.066	-0.058	30.764	-0.010	-0.010	0.000	0.000	0.000	0.000
210	D	211	ASN	0	-0.074	-0.034	33.066	0.002	0.002	0.000	0.000	0.000	0.000
211	D	212	PRO	0	-0.034	-0.009	27.421	-0.011	-0.011	0.000	0.000	0.000	0.000
212	D	213	ASP	-1	-0.851	-0.940	25.416	0.228	0.228	0.000	0.000	0.000	0.000
213	D	214	GLU	-1	-0.763	-0.863	21.672	0.432	0.432	0.000	0.000	0.000	0.000
214	D	215	ILE	0	-0.061	-0.053	22.914	-0.022	-0.022	0.000	0.000	0.000	0.000
215	D	216	ILE	0	-0.015	0.007	16.466	0.034	0.034	0.000	0.000	0.000	0.000
216	D	217	LEU	0	-0.014	-0.013	16.984	-0.011	-0.011	0.000	0.000	0.000	0.000
217	D	218	VAL	0	-0.015	-0.014	14.276	0.053	0.053	0.000	0.000	0.000	0.000
218	D	219	ILE	0	-0.012	-0.001	12.832	-0.020	-0.020	0.000	0.000	0.000	0.000
219	D	220	ASP	-1	-0.788	-0.870	10.267	0.876	0.876	0.000	0.000	0.000	0.000
220	D	221	GLY	0	0.130	-0.004	7.308	-0.016	-0.016	0.000	0.000	0.000	0.000
221	D	222	THR	0	0.030	0.010	7.803	0.026	0.026	0.000	0.000	0.000	0.000
222	D	223	ILE	0	-0.051	-0.012	8.632	0.056	0.056	0.000	0.000	0.000	0.000
223	D	224	GLY	0	-0.021	-0.023	9.031	-0.289	-0.289	0.000	0.000	0.000	0.000
224	D	225	GLN	0	0.105	0.062	10.000	0.007	0.007	0.000	0.000	0.000	0.000
225	D	226	GLN	0	-0.036	-0.001	12.632	-0.148	-0.148	0.000	0.000	0.000	0.000
226	D	227	ALA	0	0.015	-0.003	12.591	-0.148	-0.148	0.000	0.000	0.000	0.000
227	D	228	GLY	0	0.018	-0.021	14.698	-0.018	-0.018	0.000	0.000	0.000	0.000
228	D	229	ILE	0	-0.050	-0.039	15.830	-0.055	-0.055	0.000	0.000	0.000	0.000
229	D	230	GLN	0	-0.013	-0.011	15.569	-0.056	-0.056	0.000	0.000	0.000	0.000
230	D	231	ALA	0	0.074	0.065	15.793	-0.042	-0.042	0.000	0.000	0.000	0.000
231	D	232	LYS	1	0.828	0.896	17.796	-0.559	-0.559	0.000	0.000	0.000	0.000
232	D	233	ALA	0	-0.034	0.029	20.663	-0.059	-0.059	0.000	0.000	0.000	0.000
233	D	234	PHE	0	0.009	-0.009	19.732	-0.055	-0.055	0.000	0.000	0.000	0.000
234	D	235	LYS	1	0.891	0.954	20.609	-0.464	-0.464	0.000	0.000	0.000	0.000
235	D	236	GLU	-1	-0.925	-0.967	22.645	0.389	0.389	0.000	0.000	0.000	0.000
236	D	237	ALA	0	-0.043	-0.031	25.239	-0.021	-0.021	0.000	0.000	0.000	0.000
237	D	238	VAL	0	-0.097	-0.044	25.072	-0.041	-0.041	0.000	0.000	0.000	0.000
238	D	239	GLY	0	0.036	0.018	25.452	0.026	0.026	0.000	0.000	0.000	0.000
239	D	240	GLU	-1	-0.844	-0.923	23.759	0.349	0.349	0.000	0.000	0.000	0.000
240	D	241	ILE	0	-0.026	-0.002	24.627	0.000	0.000	0.000	0.000	0.000	0.000
241	D	242	GLY	0	0.010	-0.005	22.905	-0.025	-0.025	0.000	0.000	0.000	0.000
242	D	243	SER	0	-0.027	-0.018	18.031	0.053	0.053	0.000	0.000	0.000	0.000
243	D	244	ILE	0	0.017	0.018	14.194	0.007	0.007	0.000	0.000	0.000	0.000
244	D	245	ILE	0	-0.028	-0.012	11.350	0.004	0.004	0.000	0.000	0.000	0.000
245	D	246	VAL	0	-0.013	0.015	7.897	-0.108	-0.108	0.000	0.000	0.000	0.000
246	D	247	THR	0	-0.010	-0.037	8.516	0.102	0.102	0.000	0.000	0.000	0.000
247	D	248	LYS	1	0.782	0.931	7.180	-0.727	-0.727	0.000	0.000	0.000	0.000
248	D	249	LEU	0	-0.002	-0.008	2.261	0.259	0.150	3.913	-0.889	-2.916	0.001
249	D	250	ASP	-1	-0.885	-0.951	2.401	-5.413	-3.756	2.815	-1.552	-2.920	-0.015
250	D	251	GLY	0	0.095	0.064	2.957	-1.865	-2.424	0.071	1.137	-0.650	-0.007
251	D	252	SER	0	-0.037	-0.051	3.004	0.050	0.792	0.032	-0.282	-0.492	0.002
252	D	253	ALA	0	-0.011	0.032	2.631	2.407	4.279	0.896	-1.140	-1.628	0.004
253	D	254	LYS	1	0.823	0.878	3.705	-1.639	-1.580	-0.003	0.185	-0.241	0.000
254	D	255	GLY	0	0.091	0.042	3.649	-1.286	-1.012	0.004	-0.054	-0.224	0.000
255	D	256	GLY	0	0.009	0.007	4.088	-0.339	0.045	0.001	-0.068	-0.317	0.000
256	D	257	GLY	0	0.043	-0.047	4.724	-0.807	-0.771	-0.001	-0.010	-0.025	0.000
257	D	258	ALA	0	-0.123	0.007	6.490	-0.581	-0.581	0.000	0.000	0.000	0.000
258	D	259	LEU	0	-0.053	-0.023	4.205	-0.977	-0.638	0.022	-0.082	-0.279	0.000
259	D	260	SER	0	-0.007	0.022	7.694	-0.524	-0.524	0.000	0.000	0.000	0.000
260	D	261	ALA	0	-0.011	-0.009	9.815	-0.304	-0.304	0.000	0.000	0.000	0.000
261	D	262	VAL	0	0.030	0.009	12.338	0.008	0.008	0.000	0.000	0.000	0.000
262	D	263	ALA	0	0.081	0.088	13.955	-0.146	-0.146	0.000	0.000	0.000	0.000
263	D	264	GLU	-1	-1.015	-1.016	15.710	0.817	0.817	0.000	0.000	0.000	0.000
264	D	265	THR	0	-0.126	-0.090	17.004	-0.069	-0.069	0.000	0.000	0.000	0.000
265	D	266	LYS	1	0.975	0.997	18.512	-0.600	-0.600	0.000	0.000	0.000	0.000
266	D	267	ALA	0	0.019	0.017	16.097	-0.062	-0.062	0.000	0.000	0.000	0.000
267	D	268	PRO	0	-0.019	-0.017	15.623	0.114	0.114	0.000	0.000	0.000	0.000
268	D	269	ILE	0	0.019	-0.007	10.039	-0.064	-0.064	0.000	0.000	0.000	0.000
269	D	270	LYS	1	0.833	0.921	13.552	-0.522	-0.522	0.000	0.000	0.000	0.000
270	D	271	PHE	0	-0.033	-0.034	11.061	-0.093	-0.093	0.000	0.000	0.000	0.000
271	D	272	ILE	0	0.005	0.013	4.667	0.234	0.334	-0.001	-0.003	-0.096	0.000
272	D	273	GLY	0	-0.026	-0.050	7.546	-0.340	-0.340	0.000	0.000	0.000	0.000
273	D	274	ILE	0	-0.041	-0.037	3.735	-0.385	-0.110	0.003	-0.037	-0.241	0.000
274	D	275	GLY	0	0.084	0.065	6.410	-0.153	-0.153	0.000	0.000	0.000	0.000
275	D	276	GLU	-1	-0.979	-1.013	9.879	-0.591	-0.591	0.000	0.000	0.000	0.000
276	D	277	GLY	0	-0.034	-0.025	13.229	0.087	0.087	0.000	0.000	0.000	0.000
277	D	278	ILE	0	-0.089	-0.060	14.009	0.081	0.081	0.000	0.000	0.000	0.000
278	D	279	ASP	-1	-0.931	-0.977	14.026	-0.279	-0.279	0.000	0.000	0.000	0.000
279	D	280	ASP	-1	-0.764	-0.884	9.621	-0.708	-0.708	0.000	0.000	0.000	0.000
280	D	281	LEU	0	-0.117	-0.033	8.698	-0.085	-0.085	0.000	0.000	0.000	0.000
281	D	282	GLU	-1	-0.943	-0.972	8.970	-0.402	-0.402	0.000	0.000	0.000	0.000
282	D	283	PRO	0	-0.058	-0.049	9.910	0.090	0.090	0.000	0.000	0.000	0.000
283	D	284	PHE	0	0.052	0.020	7.534	0.088	0.088	0.000	0.000	0.000	0.000
284	D	285	ASP	-1	-0.777	-0.895	9.834	0.291	0.291	0.000	0.000	0.000	0.000
285	D	286	PRO	0	0.012	0.034	10.205	0.095	0.095	0.000	0.000	0.000	0.000
286	D	287	LYS	1	0.922	0.960	11.256	-0.450	-0.450	0.000	0.000	0.000	0.000
287	D	288	LYS	1	0.835	0.906	9.993	-0.363	-0.363	0.000	0.000	0.000	0.000
288	D	289	PHE	0	0.020	-0.006	2.507	0.076	-3.674	8.946	-1.453	-3.742	0.002
289	D	290	ILE	0	0.086	0.043	6.033	-0.328	-0.328	0.000	0.000	0.000	0.000
290	D	291	SER	0	0.049	0.022	7.998	-0.434	-0.434	0.000	0.000	0.000	0.000
291	D	292	ARG	1	0.827	0.912	6.405	0.284	0.284	0.000	0.000	0.000	0.000
292	D	293	LEU	0	-0.021	-0.024	3.976	-0.807	-0.636	0.000	-0.031	-0.140	0.000
293	D	294	LEU	0	-0.128	-0.059	8.019	0.039	0.039	0.000	0.000	0.000	0.000
294	D	295	GLY	0	0.036	0.066	11.642	0.066	0.066	0.000	0.000	0.000	0.000
295	D	296	MET	0	0.005	-0.019	14.235	0.055	0.055	0.000	0.000	0.000	0.000
296	D	297	GLY	0	0.004	0.012	16.302	-0.010	-0.010	0.000	0.000	0.000	0.000
297	D	298	ASP	-1	-0.918	-0.949	18.078	0.135	0.135	0.000	0.000	0.000	0.000
298	D	299	LEU	0	-0.046	-0.033	21.135	-0.019	-0.019	0.000	0.000	0.000	0.000
299	D	300	GLU	-1	-0.840	-0.894	23.727	0.112	0.112	0.000	0.000	0.000	0.000
300	D	301	SER	0	-0.072	-0.081	26.294	-0.011	-0.011	0.000	0.000	0.000	0.000
301	D	302	LEU	0	-0.067	-0.023	29.403	-0.007	-0.007	0.000	0.000	0.000	0.000
302	D	303	LEU	0	-0.030	-0.013	30.231	-0.009	-0.009	0.000	0.000	0.000	0.000
303	D	304	GLU	-1	-0.884	-0.936	28.415	0.115	0.115	0.000	0.000	0.000	0.000
304	D	305	LYN	0	-0.055	-0.026	27.535	0.002	0.002	0.000	0.000	0.000	0.000
305	D	306	ALA	0	-0.019	0.009	25.529	-0.003	-0.003	0.000	0.000	0.000	0.000
306	D	307	GLU	-1	-0.821	-0.931	19.997	0.303	0.303	0.000	0.000	0.000	0.000
307	D	308	ASP	-1	-0.778	-0.872	23.171	0.178	0.178	0.000	0.000	0.000	0.000
308	D	309	MET	0	-0.049	-0.034	24.900	0.020	0.020	0.000	0.000	0.000	0.000
309	D	310	VAL	0	-0.056	-0.063	21.784	-0.007	-0.007	0.000	0.000	0.000	0.000
310	D	311	ASP	-1	-0.780	-0.867	19.645	0.466	0.466	0.000	0.000	0.000	0.000
311	D	312	GLU	-1	-0.771	-0.902	22.222	0.323	0.323	0.000	0.000	0.000	0.000
312	D	313	LYS	1	0.840	0.927	24.579	-0.207	-0.207	0.000	0.000	0.000	0.000
313	D	314	THR	0	0.105	0.040	22.599	-0.012	-0.012	0.000	0.000	0.000	0.000
314	D	315	GLH	0	-0.105	-0.061	19.673	0.019	0.019	0.000	0.000	0.000	0.000
315	D	316	GLU	-1	-0.927	-0.963	23.797	0.256	0.256	0.000	0.000	0.000	0.000
316	D	317	SER	0	-0.003	-0.027	26.393	-0.008	-0.008	0.000	0.000	0.000	0.000
317	D	318	ILE	0	-0.100	-0.048	19.731	0.006	0.006	0.000	0.000	0.000	0.000
318	D	319	ASP	-1	-0.879	-0.944	24.123	0.351	0.351	0.000	0.000	0.000	0.000
319	D	320	ALA	0	-0.004	0.039	25.424	-0.002	-0.002	0.000	0.000	0.000	0.000
320	D	321	ILE	0	-0.112	-0.059	22.701	-0.005	-0.005	0.000	0.000	0.000	0.000
321	D	322	MET	0	-0.043	-0.048	26.866	-0.019	-0.019	0.000	0.000	0.000	0.000
322	D	323	ARG	1	0.819	0.899	30.521	-0.229	-0.229	0.000	0.000	0.000	0.000
323	D	324	GLY	0	0.047	0.053	32.727	0.004	0.004	0.000	0.000	0.000	0.000
324	D	325	LYS	1	0.961	0.977	33.371	-0.186	-0.186	0.000	0.000	0.000	0.000
325	D	326	PHE	0	0.068	0.033	31.799	-0.018	-0.018	0.000	0.000	0.000	0.000
326	D	327	THR	0	-0.062	-0.035	36.582	0.007	0.007	0.000	0.000	0.000	0.000
327	D	328	LEU	0	0.009	-0.006	32.474	-0.010	-0.010	0.000	0.000	0.000	0.000
328	D	329	ASN	0	0.113	0.074	30.403	-0.003	-0.003	0.000	0.000	0.000	0.000
329	D	330	GLU	-1	-0.921	-0.977	33.462	0.150	0.150	0.000	0.000	0.000	0.000
330	D	331	LEU	0	-0.075	-0.011	35.339	-0.007	-0.007	0.000	0.000	0.000	0.000
331	D	332	MET	0	0.042	0.004	29.062	0.007	0.007	0.000	0.000	0.000	0.000
332	D	333	THR	0	0.088	0.064	32.352	-0.002	-0.002	0.000	0.000	0.000	0.000
333	D	334	GLN	0	-0.095	-0.049	33.324	-0.011	-0.011	0.000	0.000	0.000	0.000
334	D	335	LEU	0	-0.151	-0.091	31.589	-0.015	-0.015	0.000	0.000	0.000	0.000
335	D	336	GLU	-1	-0.936	-0.954	28.487	0.253	0.253	0.000	0.000	0.000	0.000
336	D	337	ALA	0	-0.023	-0.023	32.407	-0.001	-0.001	0.000	0.000	0.000	0.000
337	D	338	ILE	0	-0.104	-0.041	35.497	-0.010	-0.010	0.000	0.000	0.000	0.000
338	D	339	GLU	-1	-0.895	-0.943	31.348	0.139	0.139	0.000	0.000	0.000	0.000
339	D	365	LEU	0	-0.019	-0.023	40.855	-0.003	-0.003	0.000	0.000	0.000	0.000
340	D	366	THR	0	0.017	0.012	42.719	0.003	0.003	0.000	0.000	0.000	0.000
341	D	367	GLU	-1	-0.783	-0.880	42.555	0.085	0.085	0.000	0.000	0.000	0.000
342	D	368	ALA	0	0.015	-0.001	43.134	0.003	0.003	0.000	0.000	0.000	0.000
343	D	369	LYS	1	0.821	0.908	45.061	-0.095	-0.095	0.000	0.000	0.000	0.000
344	D	370	ILE	0	0.071	0.057	38.599	0.000	0.000	0.000	0.000	0.000	0.000
345	D	371	LYS	1	0.996	1.012	41.183	-0.085	-0.085	0.000	0.000	0.000	0.000
346	D	372	LYS	1	0.870	0.915	42.274	-0.077	-0.077	0.000	0.000	0.000	0.000
347	D	373	TYR	0	-0.001	-0.016	41.992	-0.005	-0.005	0.000	0.000	0.000	0.000
348	D	374	LYS	1	0.998	0.997	35.536	-0.128	-0.128	0.000	0.000	0.000	0.000
349	D	375	VAL	0	-0.031	-0.035	39.797	0.002	0.002	0.000	0.000	0.000	0.000
350	D	376	ILE	0	-0.020	0.002	42.193	-0.002	-0.002	0.000	0.000	0.000	0.000
351	D	377	ILE	0	0.046	0.010	38.901	-0.002	-0.002	0.000	0.000	0.000	0.000
352	D	378	SER	0	-0.023	-0.012	38.518	0.003	0.003	0.000	0.000	0.000	0.000
353	D	379	SER	0	-0.020	0.005	39.788	-0.005	-0.005	0.000	0.000	0.000	0.000
354	D	380	MET	0	-0.101	-0.039	41.000	-0.005	-0.005	0.000	0.000	0.000	0.000
355	D	381	THR	0	-0.045	-0.053	40.116	0.002	0.002	0.000	0.000	0.000	0.000
356	D	382	LYS	1	0.970	0.994	32.694	-0.171	-0.171	0.000	0.000	0.000	0.000
357	D	383	GLU	-1	-0.809	-0.922	37.648	0.142	0.142	0.000	0.000	0.000	0.000
358	D	384	GLU	-1	-0.841	-0.885	39.980	0.098	0.098	0.000	0.000	0.000	0.000
359	D	385	ARG	1	0.901	0.939	35.228	-0.144	-0.144	0.000	0.000	0.000	0.000
360	D	386	GLU	-1	-0.876	-0.928	34.317	0.194	0.194	0.000	0.000	0.000	0.000
361	D	387	ASN	0	0.011	0.007	37.427	0.008	0.008	0.000	0.000	0.000	0.000
362	D	388	PRO	0	0.032	0.034	40.162	-0.010	-0.010	0.000	0.000	0.000	0.000
363	D	389	LYS	1	0.949	0.969	43.159	-0.105	-0.105	0.000	0.000	0.000	0.000
364	D	390	ILE	0	-0.017	-0.011	43.746	-0.007	-0.007	0.000	0.000	0.000	0.000
365	D	391	ILE	0	-0.037	-0.015	43.821	-0.006	-0.006	0.000	0.000	0.000	0.000
366	D	392	LYS	1	1.014	0.997	48.073	-0.076	-0.076	0.000	0.000	0.000	0.000
367	D	393	ALA	0	0.105	0.036	51.774	0.000	0.000	0.000	0.000	0.000	0.000
368	D	394	SER	0	0.012	-0.006	53.322	-0.001	-0.001	0.000	0.000	0.000	0.000
369	D	395	ARG	1	0.915	0.956	45.558	-0.095	-0.095	0.000	0.000	0.000	0.000
370	D	396	ILE	0	0.017	0.023	49.419	0.001	0.001	0.000	0.000	0.000	0.000
371	D	397	ARG	1	0.870	0.928	50.897	-0.063	-0.063	0.000	0.000	0.000	0.000
372	D	398	ARG	1	0.827	0.907	44.508	-0.091	-0.091	0.000	0.000	0.000	0.000
373	D	399	ILE	0	0.067	0.039	45.616	-0.001	-0.001	0.000	0.000	0.000	0.000
374	D	400	ALA	0	0.096	0.064	48.030	-0.001	-0.001	0.000	0.000	0.000	0.000
375	D	401	ARG	1	1.000	0.978	49.822	-0.056	-0.056	0.000	0.000	0.000	0.000
376	D	402	GLY	0	0.029	0.016	47.766	-0.003	-0.003	0.000	0.000	0.000	0.000
377	D	403	SER	0	-0.200	-0.058	45.753	0.001	0.001	0.000	0.000	0.000	0.000
378	D	404	GLY	0	-0.012	-0.002	46.873	0.000	0.000	0.000	0.000	0.000	0.000
379	D	405	THR	0	-0.056	-0.028	47.844	-0.001	-0.001	0.000	0.000	0.000	0.000
380	D	406	THR	0	0.016	-0.023	50.780	-0.003	-0.003	0.000	0.000	0.000	0.000
381	D	407	GLU	-1	-0.794	-0.898	52.251	0.069	0.069	0.000	0.000	0.000	0.000
382	D	408	ASN	0	0.041	-0.006	53.133	0.006	0.006	0.000	0.000	0.000	0.000
383	D	409	ASP	-1	-0.806	-0.867	49.877	0.078	0.078	0.000	0.000	0.000	0.000
384	D	410	VAL	0	0.025	0.016	47.006	0.004	0.004	0.000	0.000	0.000	0.000
385	D	411	ARG	1	0.808	0.883	48.363	-0.067	-0.067	0.000	0.000	0.000	0.000
386	D	412	GLU	-1	-0.830	-0.904	49.138	0.094	0.094	0.000	0.000	0.000	0.000
387	D	413	VAL	0	0.032	0.024	43.469	0.004	0.004	0.000	0.000	0.000	0.000
388	D	414	LEU	0	-0.069	-0.037	45.137	0.006	0.006	0.000	0.000	0.000	0.000
389	D	415	ARG	1	0.886	0.938	46.936	-0.085	-0.085	0.000	0.000	0.000	0.000
390	D	416	TYR	0	-0.030	0.006	40.982	-0.002	-0.002	0.000	0.000	0.000	0.000
391	D	417	TYR	0	0.039	0.017	39.393	0.002	0.002	0.000	0.000	0.000	0.000
392	D	418	GLU	-1	-0.863	-0.918	43.253	0.130	0.130	0.000	0.000	0.000	0.000
393	D	419	THR	0	-0.022	-0.022	45.252	0.001	0.001	0.000	0.000	0.000	0.000
394	D	420	THR	0	-0.009	-0.020	39.208	0.005	0.005	0.000	0.000	0.000	0.000
395	D	421	LYS	1	0.853	0.918	40.143	-0.135	-0.135	0.000	0.000	0.000	0.000
396	D	422	ASN	0	-0.082	-0.024	41.181	0.009	0.009	0.000	0.000	0.000	0.000
397	D	423	ALA	0	-0.034	-0.025	41.973	-0.007	-0.007	0.000	0.000	0.000	0.000
398	D	424	ILE	0	0.023	0.015	35.921	0.004	0.004	0.000	0.000	0.000	0.000
399	D	425	ASP	-1	-0.847	-0.921	38.149	0.201	0.201	0.000	0.000	0.000	0.000
400	D	426	LYS	1	0.882	0.943	39.406	-0.160	-0.160	0.000	0.000	0.000	0.000
401	D	427	LEU	0	0.029	0.032	34.136	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:2:MET)