FMO DATABASE

FMODB ID: VR8N1

Calculation Name: 3ZHE-B-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZHE

Chain ID: B

ChEMBL ID:

UniProt ID: G5EF47

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	392
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6740865.983315
FMO2-HF: Nuclear repulsion	6579893.652942
FMO2-HF: Total energy	-160972.330373
FMO2-MP2: Total energy	-161435.406717

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.
-9.583	-4.198	5.921	-3.743	-7.561	0

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 : -0.009 / q_NPA : -0.001

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	ASP	-1	-0.817	-0.919	3.683	-5.977	-3.046	0.003	-1.632	-1.302	0.007
4	B	4	GLU	-1	-0.954	-0.969	6.393	0.648	0.648	0.000	0.000	0.000	0.000
5	B	5	TRP	0	0.052	0.013	2.600	-1.108	0.988	1.087	-0.807	-2.377	-0.005
6	B	6	GLU	-1	-0.795	-0.830	3.824	-1.034	-0.586	0.003	-0.101	-0.350	0.000
7	B	7	GLN	0	0.005	0.001	5.038	0.272	0.312	0.000	-0.002	-0.038	0.000
8	B	8	LEU	0	-0.013	-0.014	7.678	0.191	0.191	0.000	0.000	0.000	0.000
9	B	9	THR	0	-0.019	-0.057	5.855	0.296	0.296	0.000	0.000	0.000	0.000
10	B	10	VAL	0	-0.061	-0.025	8.291	0.044	0.044	0.000	0.000	0.000	0.000
11	B	11	GLU	-1	-0.894	-0.966	10.663	0.012	0.012	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.026	-0.006	10.069	0.029	0.029	0.000	0.000	0.000	0.000
13	B	13	ARG	1	0.781	0.853	7.576	0.207	0.207	0.000	0.000	0.000	0.000
14	B	14	LYS	1	0.940	0.970	13.588	0.146	0.146	0.000	0.000	0.000	0.000
15	B	15	ILE	0	-0.013	0.024	16.102	-0.006	-0.006	0.000	0.000	0.000	0.000
16	B	16	PRO	0	0.034	0.042	18.195	0.015	0.015	0.000	0.000	0.000	0.000
17	B	17	ARG	1	0.818	0.877	17.653	-0.091	-0.091	0.000	0.000	0.000	0.000
18	B	18	GLY	0	0.055	0.018	21.918	-0.015	-0.015	0.000	0.000	0.000	0.000
19	B	19	THR	0	0.013	0.014	24.600	0.016	0.016	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.825	-0.915	27.016	0.104	0.104	0.000	0.000	0.000	0.000
21	B	21	ALA	0	-0.057	-0.025	23.140	0.003	0.003	0.000	0.000	0.000	0.000
22	B	22	ALA	0	0.020	0.007	21.646	0.016	0.016	0.000	0.000	0.000	0.000
23	B	23	PRO	0	0.063	0.017	21.128	0.029	0.029	0.000	0.000	0.000	0.000
24	B	24	GLN	0	-0.033	-0.013	19.730	0.012	0.012	0.000	0.000	0.000	0.000
25	B	25	TYR	0	0.045	0.018	13.761	0.017	0.017	0.000	0.000	0.000	0.000
26	B	26	LEU	0	-0.001	0.007	16.607	0.056	0.056	0.000	0.000	0.000	0.000
27	B	27	ARG	1	1.001	0.989	17.527	-0.125	-0.125	0.000	0.000	0.000	0.000
28	B	28	HIS	0	-0.045	-0.010	11.833	0.019	0.019	0.000	0.000	0.000	0.000
29	B	29	LEU	0	0.006	-0.003	12.182	0.084	0.084	0.000	0.000	0.000	0.000
30	B	30	MET	0	-0.024	0.002	13.492	0.096	0.096	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.958	0.994	13.028	-0.149	-0.149	0.000	0.000	0.000	0.000
32	B	32	MET	0	-0.026	-0.011	7.668	-0.017	-0.017	0.000	0.000	0.000	0.000
33	B	33	PHE	0	-0.023	-0.016	10.059	0.300	0.300	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.019	-0.011	11.960	0.088	0.088	0.000	0.000	0.000	0.000
35	B	35	ALA	0	-0.032	-0.010	9.422	-0.006	-0.006	0.000	0.000	0.000	0.000
36	B	36	ASP	-1	-0.888	-0.947	5.780	3.437	3.598	0.000	-0.006	-0.154	0.000
37	B	37	PHE	0	0.058	0.031	8.208	0.296	0.296	0.000	0.000	0.000	0.000
38	B	38	GLU	-1	-0.766	-0.876	6.948	0.801	0.801	0.000	0.000	0.000	0.000
39	B	39	THR	0	0.026	0.002	2.498	-0.337	-1.637	4.714	-0.949	-2.465	-0.004
40	B	40	ALA	0	-0.026	-0.006	4.844	-0.301	-0.258	0.000	-0.006	-0.036	0.000
41	B	41	VAL	0	-0.036	-0.013	7.752	-0.281	-0.281	0.000	0.000	0.000	0.000
42	B	42	SER	0	-0.038	0.004	4.709	-0.268	-0.187	0.000	-0.006	-0.074	0.000
43	B	43	LYS	1	0.925	0.961	2.849	-3.906	-3.021	0.114	-0.234	-0.765	0.002
44	B	44	ARG	1	0.843	0.909	6.900	-0.727	-0.727	0.000	0.000	0.000	0.000
45	B	45	PHE	0	0.024	-0.013	7.338	-0.071	-0.071	0.000	0.000	0.000	0.000
46	B	46	ASP	-1	-0.755	-0.858	11.390	0.513	0.513	0.000	0.000	0.000	0.000
47	B	47	VAL	0	0.005	-0.001	14.044	-0.072	-0.072	0.000	0.000	0.000	0.000
48	B	48	LYS	1	0.922	0.964	10.420	-0.729	-0.729	0.000	0.000	0.000	0.000
49	B	49	PHE	0	0.016	0.011	15.275	-0.058	-0.058	0.000	0.000	0.000	0.000
50	B	50	TRP	0	0.042	0.002	17.196	-0.046	-0.046	0.000	0.000	0.000	0.000
51	B	51	ASN	0	0.017	0.012	17.147	-0.051	-0.051	0.000	0.000	0.000	0.000
52	B	52	LYS	1	0.900	0.957	18.375	-0.256	-0.256	0.000	0.000	0.000	0.000
53	B	53	LEU	0	-0.006	0.017	20.844	-0.027	-0.027	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.873	0.929	23.079	-0.187	-0.187	0.000	0.000	0.000	0.000
55	B	55	SER	0	-0.010	0.008	23.409	-0.016	-0.016	0.000	0.000	0.000	0.000
56	B	56	MET	0	0.014	0.001	24.850	-0.011	-0.011	0.000	0.000	0.000	0.000
57	B	57	MET	0	-0.045	-0.019	26.917	-0.009	-0.009	0.000	0.000	0.000	0.000
58	B	58	ASP	-1	-0.836	-0.895	28.084	0.142	0.142	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-0.964	-0.993	27.796	0.113	0.113	0.000	0.000	0.000	0.000
60	B	60	ILE	0	-0.024	-0.022	30.060	-0.010	-0.010	0.000	0.000	0.000	0.000
61	B	61	THR	0	-0.036	-0.028	32.754	-0.007	-0.007	0.000	0.000	0.000	0.000
62	B	62	LYS	1	0.888	0.930	32.036	-0.112	-0.112	0.000	0.000	0.000	0.000
63	B	63	ALA	0	-0.030	-0.012	34.726	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	64	MET	0	-0.034	-0.004	35.760	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	65	GLU	-1	-0.905	-0.954	38.971	0.059	0.059	0.000	0.000	0.000	0.000
66	B	66	ASN	0	-0.071	-0.027	38.689	0.003	0.003	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.790	-0.881	39.844	0.070	0.070	0.000	0.000	0.000	0.000
68	B	68	ARG	1	0.881	0.917	39.490	-0.083	-0.083	0.000	0.000	0.000	0.000
69	B	69	LEU	0	-0.018	-0.014	39.614	0.006	0.006	0.000	0.000	0.000	0.000
70	B	70	VAL	0	0.011	0.001	35.707	0.005	0.005	0.000	0.000	0.000	0.000
71	B	71	ASN	0	0.038	0.019	35.416	0.009	0.009	0.000	0.000	0.000	0.000
72	B	72	HIS	0	-0.028	-0.018	34.717	0.004	0.004	0.000	0.000	0.000	0.000
73	B	73	ASN	0	-0.044	0.000	34.584	0.011	0.011	0.000	0.000	0.000	0.000
74	B	74	VAL	0	0.069	0.024	29.834	0.009	0.009	0.000	0.000	0.000	0.000
75	B	75	GLN	0	0.006	0.000	30.288	0.011	0.011	0.000	0.000	0.000	0.000
76	B	76	ASN	0	0.009	-0.012	30.455	0.015	0.015	0.000	0.000	0.000	0.000
77	B	77	LEU	0	-0.003	0.016	27.778	0.009	0.009	0.000	0.000	0.000	0.000
78	B	78	ALA	0	0.006	-0.010	26.436	0.016	0.016	0.000	0.000	0.000	0.000
79	B	79	ILE	0	0.001	-0.012	25.978	0.019	0.019	0.000	0.000	0.000	0.000
80	B	80	GLY	0	0.011	0.015	27.005	0.012	0.012	0.000	0.000	0.000	0.000
81	B	81	PHE	0	0.007	-0.011	22.176	0.014	0.014	0.000	0.000	0.000	0.000
82	B	82	LEU	0	-0.022	-0.011	20.824	0.030	0.030	0.000	0.000	0.000	0.000
83	B	83	THR	0	-0.001	-0.003	22.412	0.022	0.022	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.872	-0.940	23.653	0.225	0.225	0.000	0.000	0.000	0.000
85	B	85	LEU	0	-0.082	-0.030	16.204	0.027	0.027	0.000	0.000	0.000	0.000
86	B	86	SER	0	-0.046	-0.032	19.275	0.043	0.043	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.014	-0.004	20.568	0.019	0.019	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.004	-0.004	18.879	0.004	0.004	0.000	0.000	0.000	0.000
89	B	89	VAL	0	-0.048	-0.019	15.425	0.038	0.038	0.000	0.000	0.000	0.000
90	B	90	HIS	0	-0.002	-0.005	17.629	0.029	0.029	0.000	0.000	0.000	0.000
91	B	91	TYR	0	-0.039	-0.018	20.270	-0.011	-0.011	0.000	0.000	0.000	0.000
92	B	92	HIS	0	0.004	0.006	16.364	0.005	0.005	0.000	0.000	0.000	0.000
93	B	93	TYR	0	-0.044	-0.021	11.620	0.082	0.082	0.000	0.000	0.000	0.000
94	B	94	GLU	-1	-0.947	-0.967	16.844	0.257	0.257	0.000	0.000	0.000	0.000
95	B	95	ILE	0	-0.060	-0.032	15.872	0.017	0.017	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.040	-0.018	18.166	-0.034	-0.034	0.000	0.000	0.000	0.000
97	B	97	ASN	0	0.015	0.009	21.331	0.000	0.000	0.000	0.000	0.000	0.000
98	B	98	TYR	0	0.018	-0.004	18.343	-0.004	-0.004	0.000	0.000	0.000	0.000
99	B	99	GLY	0	0.072	0.034	25.129	-0.007	-0.007	0.000	0.000	0.000	0.000
100	B	100	ASN	0	-0.057	-0.042	28.831	0.013	0.013	0.000	0.000	0.000	0.000
101	B	101	ASP	-1	-0.783	-0.888	30.708	0.160	0.160	0.000	0.000	0.000	0.000
102	B	102	ILE	0	-0.027	0.003	25.295	0.000	0.000	0.000	0.000	0.000	0.000
103	B	103	SER	0	0.004	0.007	29.361	-0.004	-0.004	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.997	0.973	28.506	-0.143	-0.143	0.000	0.000	0.000	0.000
105	B	105	GLN	0	0.027	0.024	29.047	0.008	0.008	0.000	0.000	0.000	0.000
106	B	106	LEU	0	0.034	0.028	24.579	0.007	0.007	0.000	0.000	0.000	0.000
107	B	107	THR	0	-0.047	-0.024	24.186	0.028	0.028	0.000	0.000	0.000	0.000
108	B	108	TRP	0	-0.017	-0.005	25.578	0.008	0.008	0.000	0.000	0.000	0.000
109	B	109	THR	0	-0.005	-0.025	28.322	0.001	0.001	0.000	0.000	0.000	0.000
110	B	110	PRO	0	0.011	-0.018	26.207	0.007	0.007	0.000	0.000	0.000	0.000
111	B	111	ASP	-1	-0.908	-0.945	27.216	0.140	0.140	0.000	0.000	0.000	0.000
112	B	112	VAL	0	-0.031	-0.005	27.355	-0.009	-0.009	0.000	0.000	0.000	0.000
113	B	113	PHE	0	-0.029	-0.012	23.888	0.009	0.009	0.000	0.000	0.000	0.000
114	B	114	LEU	0	0.023	0.010	25.020	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.029	-0.012	22.097	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	116	ARG	1	0.922	0.981	19.225	-0.266	-0.266	0.000	0.000	0.000	0.000
117	B	117	LYS	1	0.983	0.993	12.140	-0.648	-0.648	0.000	0.000	0.000	0.000
118	B	118	PRO	0	0.114	0.066	15.614	0.029	0.029	0.000	0.000	0.000	0.000
119	B	119	ILE	0	-0.008	0.007	13.346	0.087	0.087	0.000	0.000	0.000	0.000
120	B	120	LYS	1	0.786	0.870	9.855	-0.871	-0.871	0.000	0.000	0.000	0.000
121	B	121	SER	0	0.032	0.015	10.114	-0.105	-0.105	0.000	0.000	0.000	0.000
122	B	122	LYS	1	0.941	0.961	12.344	-0.325	-0.325	0.000	0.000	0.000	0.000
123	B	123	LYS	1	1.001	1.028	12.570	-0.366	-0.366	0.000	0.000	0.000	0.000
124	B	124	ASN	0	0.031	0.000	8.336	-0.050	-0.050	0.000	0.000	0.000	0.000
125	B	125	SER	0	0.004	-0.011	12.124	-0.023	-0.023	0.000	0.000	0.000	0.000
126	B	126	ARG	1	0.933	0.988	15.188	-0.303	-0.303	0.000	0.000	0.000	0.000
127	B	127	VAL	0	-0.012	-0.016	14.214	-0.025	-0.025	0.000	0.000	0.000	0.000
128	B	128	PHE	0	0.030	0.012	13.999	-0.011	-0.011	0.000	0.000	0.000	0.000
129	B	129	MET	0	0.018	0.000	15.907	-0.036	-0.036	0.000	0.000	0.000	0.000
130	B	130	ALA	0	0.038	0.021	19.351	-0.026	-0.026	0.000	0.000	0.000	0.000
131	B	131	TYR	0	0.027	0.022	17.644	-0.032	-0.032	0.000	0.000	0.000	0.000
132	B	132	VAL	0	0.008	-0.002	18.387	-0.024	-0.024	0.000	0.000	0.000	0.000
133	B	133	LEU	0	-0.006	-0.004	20.854	-0.026	-0.026	0.000	0.000	0.000	0.000
134	B	134	LEU	0	0.018	0.020	21.631	-0.022	-0.022	0.000	0.000	0.000	0.000
135	B	135	ARG	1	0.848	0.908	20.839	-0.286	-0.286	0.000	0.000	0.000	0.000
136	B	136	MET	0	0.033	0.016	24.077	-0.015	-0.015	0.000	0.000	0.000	0.000
137	B	137	GLY	0	0.044	0.022	26.471	-0.018	-0.018	0.000	0.000	0.000	0.000
138	B	138	ASP	-1	-0.819	-0.882	25.793	0.191	0.191	0.000	0.000	0.000	0.000
139	B	139	LEU	0	-0.071	-0.033	25.906	-0.014	-0.014	0.000	0.000	0.000	0.000
140	B	140	MET	0	-0.054	-0.021	29.460	-0.013	-0.013	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.918	0.969	29.737	-0.161	-0.161	0.000	0.000	0.000	0.000
142	B	142	TYR	0	-0.022	-0.005	27.619	-0.009	-0.009	0.000	0.000	0.000	0.000
143	B	143	LYS	1	0.906	0.968	33.624	-0.129	-0.129	0.000	0.000	0.000	0.000
144	B	144	GLU	-1	-0.873	-0.927	35.730	0.086	0.086	0.000	0.000	0.000	0.000
145	B	145	ASN	0	-0.024	-0.005	35.970	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	146	TYR	0	0.081	0.012	35.937	0.009	0.009	0.000	0.000	0.000	0.000
147	B	147	PRO	0	0.063	0.039	36.295	0.005	0.005	0.000	0.000	0.000	0.000
148	B	148	LYS	1	0.834	0.906	33.835	-0.121	-0.121	0.000	0.000	0.000	0.000
149	B	149	ALA	0	0.000	0.007	31.839	0.009	0.009	0.000	0.000	0.000	0.000
150	B	150	GLN	0	-0.021	-0.011	31.571	0.007	0.007	0.000	0.000	0.000	0.000
151	B	151	GLU	-1	-0.799	-0.882	32.732	0.135	0.135	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.046	-0.030	27.529	0.005	0.005	0.000	0.000	0.000	0.000
153	B	153	TYR	0	-0.019	-0.038	27.627	0.010	0.010	0.000	0.000	0.000	0.000
154	B	154	GLU	-1	-0.849	-0.919	28.476	0.141	0.141	0.000	0.000	0.000	0.000
155	B	155	GLN	0	-0.022	-0.010	27.415	0.017	0.017	0.000	0.000	0.000	0.000
156	B	156	SER	0	-0.053	-0.036	23.341	0.008	0.008	0.000	0.000	0.000	0.000
157	B	157	CYS	0	-0.020	-0.001	24.282	0.010	0.010	0.000	0.000	0.000	0.000
158	B	158	ARG	1	0.873	0.930	26.194	-0.175	-0.175	0.000	0.000	0.000	0.000
159	B	159	ILE	0	-0.114	-0.047	20.944	0.006	0.006	0.000	0.000	0.000	0.000
160	B	160	ASN	0	-0.020	-0.047	19.164	0.006	0.006	0.000	0.000	0.000	0.000
161	B	161	PRO	0	0.068	0.056	22.146	0.002	0.002	0.000	0.000	0.000	0.000
162	B	162	ALA	0	-0.022	0.006	20.547	-0.009	-0.009	0.000	0.000	0.000	0.000
163	B	163	ASP	-1	-0.890	-0.958	19.883	0.304	0.304	0.000	0.000	0.000	0.000
164	B	164	GLY	0	0.065	0.019	22.108	-0.013	-0.013	0.000	0.000	0.000	0.000
165	B	165	ALA	0	0.009	0.004	23.075	-0.015	-0.015	0.000	0.000	0.000	0.000
166	B	166	VAL	0	0.010	-0.002	23.707	-0.013	-0.013	0.000	0.000	0.000	0.000
167	B	167	TRP	0	0.006	-0.008	26.291	-0.017	-0.017	0.000	0.000	0.000	0.000
168	B	168	ASN	0	0.059	0.016	28.209	-0.016	-0.016	0.000	0.000	0.000	0.000
169	B	169	GLN	0	-0.041	-0.023	27.059	-0.017	-0.017	0.000	0.000	0.000	0.000
170	B	170	LEU	0	0.021	0.013	29.966	-0.008	-0.008	0.000	0.000	0.000	0.000
171	B	171	GLY	0	0.052	0.027	32.373	-0.009	-0.009	0.000	0.000	0.000	0.000
172	B	172	LEU	0	-0.059	-0.031	31.204	-0.009	-0.009	0.000	0.000	0.000	0.000
173	B	173	ILE	0	-0.013	-0.010	33.499	-0.007	-0.007	0.000	0.000	0.000	0.000
174	B	174	SER	0	-0.007	-0.004	36.026	-0.008	-0.008	0.000	0.000	0.000	0.000
175	B	175	SER	0	-0.019	-0.006	37.874	-0.007	-0.007	0.000	0.000	0.000	0.000
176	B	176	LEU	0	-0.061	-0.020	36.742	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	177	GLY	0	-0.036	-0.001	40.305	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	178	ALA	0	-0.011	-0.008	42.438	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	179	LYS	1	0.833	0.917	40.009	-0.101	-0.101	0.000	0.000	0.000	0.000
180	B	180	ASN	0	0.033	-0.016	41.422	0.007	0.007	0.000	0.000	0.000	0.000
181	B	181	LEU	0	0.025	0.025	41.508	0.002	0.002	0.000	0.000	0.000	0.000
182	B	182	GLU	-1	-0.741	-0.861	38.933	0.100	0.100	0.000	0.000	0.000	0.000
183	B	183	SER	0	-0.019	-0.021	37.348	0.008	0.008	0.000	0.000	0.000	0.000
184	B	184	VAL	0	0.022	0.015	36.693	0.006	0.006	0.000	0.000	0.000	0.000
185	B	185	TYR	0	0.057	0.036	34.439	0.005	0.005	0.000	0.000	0.000	0.000
186	B	186	PHE	0	0.003	-0.003	33.096	0.007	0.007	0.000	0.000	0.000	0.000
187	B	187	HIS	0	-0.027	-0.020	32.253	0.013	0.013	0.000	0.000	0.000	0.000
188	B	188	THR	0	-0.001	-0.003	32.378	0.003	0.003	0.000	0.000	0.000	0.000
189	B	189	ARG	1	0.788	0.887	29.219	-0.138	-0.138	0.000	0.000	0.000	0.000
190	B	190	ALA	0	-0.036	-0.027	28.166	0.010	0.010	0.000	0.000	0.000	0.000
191	B	191	LEU	0	-0.046	-0.015	27.774	0.010	0.010	0.000	0.000	0.000	0.000
192	B	192	HIS	0	0.007	-0.001	28.883	0.007	0.007	0.000	0.000	0.000	0.000
193	B	193	ALA	0	-0.013	0.010	25.374	0.002	0.002	0.000	0.000	0.000	0.000
194	B	194	THR	0	-0.009	-0.018	21.207	0.001	0.001	0.000	0.000	0.000	0.000
195	B	195	MET	0	-0.097	-0.038	16.114	0.011	0.011	0.000	0.000	0.000	0.000
196	B	196	GLU	-1	-0.948	-0.944	21.637	0.164	0.164	0.000	0.000	0.000	0.000
197	B	197	PHE	0	-0.024	-0.009	23.994	0.009	0.009	0.000	0.000	0.000	0.000
198	B	198	PRO	0	0.067	0.013	24.883	-0.012	-0.012	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.027	-0.021	27.736	-0.009	-0.009	0.000	0.000	0.000	0.000
200	B	200	ALA	0	0.032	0.020	29.632	-0.008	-0.008	0.000	0.000	0.000	0.000
201	B	201	SER	0	0.008	0.028	31.576	-0.009	-0.009	0.000	0.000	0.000	0.000
202	B	202	GLY	0	0.058	0.041	33.521	-0.007	-0.007	0.000	0.000	0.000	0.000
203	B	203	GLY	0	-0.008	0.001	34.392	-0.006	-0.006	0.000	0.000	0.000	0.000
204	B	204	LEU	0	0.025	0.005	34.993	-0.005	-0.005	0.000	0.000	0.000	0.000
205	B	205	THR	0	0.003	-0.010	37.510	-0.006	-0.006	0.000	0.000	0.000	0.000
206	B	206	ASN	0	-0.049	-0.039	38.913	-0.007	-0.007	0.000	0.000	0.000	0.000
207	B	207	ILE	0	-0.022	0.011	39.658	-0.004	-0.004	0.000	0.000	0.000	0.000
208	B	208	PHE	0	0.059	0.026	39.991	-0.004	-0.004	0.000	0.000	0.000	0.000
209	B	209	LYS	1	0.954	0.975	42.122	-0.074	-0.074	0.000	0.000	0.000	0.000
210	B	210	ASN	0	-0.100	-0.044	44.348	-0.005	-0.005	0.000	0.000	0.000	0.000
211	B	211	PHE	0	-0.036	-0.033	45.772	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	212	ALA	0	0.036	0.033	47.834	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	213	ASN	0	-0.031	-0.005	49.630	-0.003	-0.003	0.000	0.000	0.000	0.000
214	B	214	ARG	1	0.912	0.968	49.770	-0.061	-0.061	0.000	0.000	0.000	0.000
215	B	215	ASP	-1	-0.829	-0.937	54.365	0.041	0.041	0.000	0.000	0.000	0.000
216	B	216	ILE	0	0.020	0.003	53.433	0.000	0.000	0.000	0.000	0.000	0.000
217	B	217	SER	0	-0.032	-0.028	57.033	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	218	ARG	1	0.781	0.915	59.639	-0.041	-0.041	0.000	0.000	0.000	0.000
219	B	219	PRO	0	0.016	0.009	59.160	0.001	0.001	0.000	0.000	0.000	0.000
220	B	220	MET	0	-0.021	-0.002	54.471	0.002	0.002	0.000	0.000	0.000	0.000
221	B	221	PRO	0	-0.011	-0.011	52.569	0.000	0.000	0.000	0.000	0.000	0.000
222	B	222	ILE	0	0.089	0.040	51.256	0.000	0.000	0.000	0.000	0.000	0.000
223	B	223	LYS	1	0.932	0.956	47.144	-0.069	-0.069	0.000	0.000	0.000	0.000
224	B	224	ASP	-1	-0.854	-0.923	48.337	0.066	0.066	0.000	0.000	0.000	0.000
225	B	225	LEU	0	0.046	0.023	50.162	0.000	0.000	0.000	0.000	0.000	0.000
226	B	226	TYR	0	0.040	0.005	43.178	0.001	0.001	0.000	0.000	0.000	0.000
227	B	227	LEU	0	-0.037	-0.017	43.625	0.001	0.001	0.000	0.000	0.000	0.000
228	B	228	SER	0	-0.031	-0.042	47.038	0.001	0.001	0.000	0.000	0.000	0.000
229	B	229	CYS	0	-0.013	0.002	49.747	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	230	LEU	0	0.028	0.025	41.851	0.000	0.000	0.000	0.000	0.000	0.000
231	B	231	GLY	0	0.003	-0.006	45.409	0.001	0.001	0.000	0.000	0.000	0.000
232	B	232	ARG	1	0.736	0.840	46.436	-0.049	-0.049	0.000	0.000	0.000	0.000
233	B	233	ILE	0	0.013	0.026	45.589	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	234	HIS	0	-0.014	-0.001	40.342	0.003	0.003	0.000	0.000	0.000	0.000
235	B	235	PHE	0	-0.121	-0.066	43.631	0.001	0.001	0.000	0.000	0.000	0.000
236	B	236	LEU	0	0.041	0.029	46.724	-0.003	-0.003	0.000	0.000	0.000	0.000
237	B	237	LEU	0	-0.055	-0.034	49.093	-0.003	-0.003	0.000	0.000	0.000	0.000
238	B	238	GLU	-1	-0.949	-0.972	52.041	0.040	0.040	0.000	0.000	0.000	0.000
239	B	239	ILE	0	-0.038	-0.021	51.120	0.000	0.000	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.799	-0.885	55.219	0.043	0.043	0.000	0.000	0.000	0.000
241	B	241	ASP	-1	-0.867	-0.929	58.706	0.039	0.039	0.000	0.000	0.000	0.000
242	B	242	SER	0	0.000	0.008	56.442	0.000	0.000	0.000	0.000	0.000	0.000
243	B	243	SER	0	0.031	0.022	57.050	0.002	0.002	0.000	0.000	0.000	0.000
244	B	244	VAL	0	0.076	0.032	58.173	0.001	0.001	0.000	0.000	0.000	0.000
245	B	245	HIS	0	-0.007	-0.013	55.464	0.002	0.002	0.000	0.000	0.000	0.000
246	B	246	LEU	0	-0.017	-0.021	51.978	0.002	0.002	0.000	0.000	0.000	0.000
247	B	247	GLN	0	0.012	0.018	53.516	0.003	0.003	0.000	0.000	0.000	0.000
248	B	248	LYS	1	1.017	1.017	54.847	-0.049	-0.049	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.051	-0.035	49.595	0.002	0.002	0.000	0.000	0.000	0.000
250	B	250	GLY	0	0.023	0.006	50.138	0.003	0.003	0.000	0.000	0.000	0.000
251	B	251	GLU	-1	-0.940	-0.983	50.522	0.050	0.050	0.000	0.000	0.000	0.000
252	B	252	GLU	-1	-0.984	-0.988	49.207	0.064	0.064	0.000	0.000	0.000	0.000
253	B	253	ALA	0	-0.036	-0.042	46.409	0.003	0.003	0.000	0.000	0.000	0.000
254	B	254	ALA	0	0.003	0.013	46.186	0.003	0.003	0.000	0.000	0.000	0.000
255	B	255	THR	0	-0.030	0.000	46.606	0.002	0.002	0.000	0.000	0.000	0.000
256	B	256	SER	0	0.037	0.016	43.783	0.004	0.004	0.000	0.000	0.000	0.000
257	B	257	LYS	1	0.921	0.931	35.731	-0.112	-0.112	0.000	0.000	0.000	0.000
258	B	258	GLU	-1	-1.005	-1.012	39.343	0.097	0.097	0.000	0.000	0.000	0.000
259	B	259	MET	0	-0.022	-0.002	40.771	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	260	ILE	0	0.068	0.046	40.269	0.000	0.000	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.003	-0.006	35.225	0.002	0.002	0.000	0.000	0.000	0.000
262	B	262	PRO	0	-0.043	-0.032	37.769	0.002	0.002	0.000	0.000	0.000	0.000
263	B	263	LEU	0	0.010	0.018	39.097	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	264	MET	0	0.012	0.020	36.430	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	265	SER	0	-0.026	-0.011	35.804	0.002	0.002	0.000	0.000	0.000	0.000
266	B	266	VAL	0	-0.031	-0.018	37.151	0.000	0.000	0.000	0.000	0.000	0.000
267	B	267	TYR	0	0.045	0.024	40.242	-0.004	-0.004	0.000	0.000	0.000	0.000
268	B	268	LYS	1	0.958	0.973	31.866	-0.108	-0.108	0.000	0.000	0.000	0.000
269	B	269	HIS	0	-0.096	-0.044	37.291	0.002	0.002	0.000	0.000	0.000	0.000
270	B	270	LEU	0	-0.005	-0.016	38.459	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	271	GLU	-1	-0.919	-0.930	39.949	0.067	0.067	0.000	0.000	0.000	0.000
272	B	272	ASP	-1	-0.942	-0.960	41.377	0.058	0.058	0.000	0.000	0.000	0.000
273	B	273	GLY	0	-0.040	-0.019	43.878	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	274	THR	0	-0.067	-0.084	46.848	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	275	GLU	-1	-0.911	-0.969	49.600	0.040	0.040	0.000	0.000	0.000	0.000
276	B	276	LEU	0	-0.062	-0.034	50.205	0.000	0.000	0.000	0.000	0.000	0.000
277	B	277	GLU	-1	-0.782	-0.852	44.070	0.058	0.058	0.000	0.000	0.000	0.000
278	B	278	GLN	0	0.023	0.027	48.337	0.003	0.003	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.948	0.987	50.762	-0.045	-0.045	0.000	0.000	0.000	0.000
280	B	280	ALA	0	-0.020	-0.013	47.585	0.001	0.001	0.000	0.000	0.000	0.000
281	B	281	VAL	0	0.042	0.010	45.574	0.002	0.002	0.000	0.000	0.000	0.000
282	B	282	GLU	-1	-0.880	-0.936	48.081	0.047	0.047	0.000	0.000	0.000	0.000
283	B	283	TYR	0	-0.016	-0.016	50.195	0.000	0.000	0.000	0.000	0.000	0.000
284	B	284	VAL	0	-0.032	-0.028	44.826	0.001	0.001	0.000	0.000	0.000	0.000
285	B	285	LYS	1	0.914	0.965	48.082	-0.046	-0.046	0.000	0.000	0.000	0.000
286	B	286	THR	0	-0.024	-0.004	49.796	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	287	ILE	0	-0.048	-0.023	48.120	0.000	0.000	0.000	0.000	0.000	0.000
288	B	288	TRP	0	-0.035	-0.018	41.117	0.002	0.002	0.000	0.000	0.000	0.000
289	B	289	CYS	0	0.026	0.018	48.148	0.000	0.000	0.000	0.000	0.000	0.000
290	B	290	THR	0	-0.046	-0.008	51.025	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	291	ALA	0	-0.011	-0.009	47.917	0.000	0.000	0.000	0.000	0.000	0.000
292	B	292	TYR	0	-0.001	-0.008	47.116	0.001	0.001	0.000	0.000	0.000	0.000
293	B	293	ARG	1	0.946	0.965	49.487	-0.045	-0.045	0.000	0.000	0.000	0.000
294	B	294	SER	0	-0.003	0.008	52.069	0.000	0.000	0.000	0.000	0.000	0.000
295	B	295	LEU	0	-0.021	-0.016	45.415	0.000	0.000	0.000	0.000	0.000	0.000
296	B	296	LEU	0	-0.010	0.002	49.322	0.001	0.001	0.000	0.000	0.000	0.000
297	B	297	LYS	1	0.939	0.978	51.405	-0.047	-0.047	0.000	0.000	0.000	0.000
298	B	298	THR	0	-0.028	-0.012	51.101	0.000	0.000	0.000	0.000	0.000	0.000
299	B	299	LEU	0	-0.070	-0.053	46.751	0.001	0.001	0.000	0.000	0.000	0.000
300	B	300	ASP	-1	-0.835	-0.922	50.827	0.047	0.047	0.000	0.000	0.000	0.000
301	B	301	ASP	-1	-0.800	-0.897	53.920	0.046	0.046	0.000	0.000	0.000	0.000
302	B	302	TYR	0	-0.084	-0.056	49.924	0.000	0.000	0.000	0.000	0.000	0.000
303	B	303	LYS	1	0.755	0.875	52.558	-0.047	-0.047	0.000	0.000	0.000	0.000
304	B	304	GLU	-1	-0.938	-0.964	53.660	0.041	0.041	0.000	0.000	0.000	0.000
305	B	305	GLU	-1	-1.024	-1.008	56.010	0.048	0.048	0.000	0.000	0.000	0.000
306	B	306	SER	0	-0.080	-0.041	54.527	0.001	0.001	0.000	0.000	0.000	0.000
307	B	307	LYS	1	0.922	0.983	50.567	-0.055	-0.055	0.000	0.000	0.000	0.000
308	B	308	LYS	1	0.952	0.976	44.734	-0.069	-0.069	0.000	0.000	0.000	0.000
309	B	309	LEU	0	0.113	0.040	44.236	0.002	0.002	0.000	0.000	0.000	0.000
310	B	310	ALA	0	-0.059	-0.060	42.614	0.002	0.002	0.000	0.000	0.000	0.000
311	B	311	ASP	-1	-0.975	-0.981	43.361	0.071	0.071	0.000	0.000	0.000	0.000
312	B	312	VAL	0	-0.003	0.008	44.923	0.000	0.000	0.000	0.000	0.000	0.000
313	B	313	PRO	0	-0.010	-0.002	39.597	0.001	0.001	0.000	0.000	0.000	0.000
314	B	314	HIS	0	-0.003	-0.024	37.866	-0.002	-0.002	0.000	0.000	0.000	0.000
315	B	315	LEU	0	0.044	0.029	40.770	0.001	0.001	0.000	0.000	0.000	0.000
316	B	316	LEU	0	0.053	0.032	41.627	-0.001	-0.001	0.000	0.000	0.000	0.000
317	B	317	HIS	0	-0.044	-0.035	34.919	0.001	0.001	0.000	0.000	0.000	0.000
318	B	318	ILE	0	-0.022	-0.003	39.346	0.002	0.002	0.000	0.000	0.000	0.000
319	B	319	LEU	0	0.079	0.047	41.562	0.000	0.000	0.000	0.000	0.000	0.000
320	B	320	ALA	0	0.011	-0.003	38.619	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	321	LEU	0	-0.056	-0.035	35.826	0.002	0.002	0.000	0.000	0.000	0.000
322	B	322	LEU	0	0.022	0.004	39.388	0.000	0.000	0.000	0.000	0.000	0.000
323	B	323	LEU	0	0.032	0.021	41.588	-0.002	-0.002	0.000	0.000	0.000	0.000
324	B	324	CYS	0	-0.106	-0.030	37.331	0.002	0.002	0.000	0.000	0.000	0.000
325	B	325	ALA	0	-0.026	-0.012	39.545	0.001	0.001	0.000	0.000	0.000	0.000
326	B	326	PRO	0	0.102	0.044	41.463	-0.002	-0.002	0.000	0.000	0.000	0.000
327	B	327	LYS	1	0.833	0.904	43.206	-0.062	-0.062	0.000	0.000	0.000	0.000
328	B	328	LEU	0	-0.055	-0.036	44.412	-0.002	-0.002	0.000	0.000	0.000	0.000
329	B	329	LEU	0	-0.003	-0.011	46.250	-0.001	-0.001	0.000	0.000	0.000	0.000
330	B	330	ARG	1	0.989	1.015	47.262	-0.050	-0.050	0.000	0.000	0.000	0.000
331	B	331	GLY	0	-0.062	-0.026	51.396	0.000	0.000	0.000	0.000	0.000	0.000
332	B	332	ILE	0	-0.094	-0.056	51.480	-0.001	-0.001	0.000	0.000	0.000	0.000
333	B	333	GLU	-1	-0.770	-0.887	52.267	0.044	0.044	0.000	0.000	0.000	0.000
334	B	334	ASP	-1	-0.835	-0.919	54.311	0.036	0.036	0.000	0.000	0.000	0.000
335	B	335	GLN	0	-0.060	-0.022	57.426	0.001	0.001	0.000	0.000	0.000	0.000
336	B	336	THR	0	-0.042	-0.022	53.280	0.001	0.001	0.000	0.000	0.000	0.000
337	B	337	GLU	-1	-0.850	-0.907	54.360	0.042	0.042	0.000	0.000	0.000	0.000
338	B	338	ASP	-1	-0.880	-0.938	55.043	0.039	0.039	0.000	0.000	0.000	0.000
339	B	339	GLU	-1	-0.927	-0.976	54.322	0.048	0.048	0.000	0.000	0.000	0.000
340	B	340	VAL	0	0.005	0.006	49.815	0.003	0.003	0.000	0.000	0.000	0.000
341	B	341	THR	0	0.043	0.026	51.193	0.002	0.002	0.000	0.000	0.000	0.000
342	B	342	SER	0	-0.032	-0.004	52.914	0.001	0.001	0.000	0.000	0.000	0.000
343	B	343	ILE	0	0.028	0.011	48.154	0.002	0.002	0.000	0.000	0.000	0.000
344	B	344	CYS	0	-0.054	-0.037	48.139	0.003	0.003	0.000	0.000	0.000	0.000
345	B	345	GLU	-1	-0.889	-0.933	48.755	0.046	0.046	0.000	0.000	0.000	0.000
346	B	346	TRP	0	-0.066	-0.036	49.398	0.001	0.001	0.000	0.000	0.000	0.000
347	B	347	LEU	0	-0.064	-0.036	44.111	0.002	0.002	0.000	0.000	0.000	0.000
348	B	348	LEU	0	-0.040	-0.025	45.558	0.002	0.002	0.000	0.000	0.000	0.000
349	B	349	CYS	0	-0.070	-0.013	46.913	0.000	0.000	0.000	0.000	0.000	0.000
350	B	350	ALA	0	-0.006	-0.019	45.312	0.000	0.000	0.000	0.000	0.000	0.000
351	B	351	ASN	0	0.013	0.006	45.544	0.001	0.001	0.000	0.000	0.000	0.000
352	B	352	CYS	0	-0.080	-0.015	42.658	0.001	0.001	0.000	0.000	0.000	0.000
353	B	353	ASP	-1	-0.874	-0.934	39.347	0.083	0.083	0.000	0.000	0.000	0.000
354	B	354	GLU	-1	-0.930	-0.977	37.599	0.076	0.076	0.000	0.000	0.000	0.000
355	B	355	LYS	1	0.830	0.898	32.356	-0.096	-0.096	0.000	0.000	0.000	0.000
356	B	356	ILE	0	0.064	0.065	36.048	-0.002	-0.002	0.000	0.000	0.000	0.000
357	B	357	LYS	1	0.831	0.903	31.050	-0.127	-0.127	0.000	0.000	0.000	0.000
358	B	358	ASP	-1	-0.706	-0.843	31.597	0.130	0.130	0.000	0.000	0.000	0.000
359	B	359	SER	0	-0.130	-0.067	32.433	-0.003	-0.003	0.000	0.000	0.000	0.000
360	B	360	ASP	-1	-0.775	-0.871	33.094	0.116	0.116	0.000	0.000	0.000	0.000
361	B	361	ALA	0	-0.051	-0.021	28.138	0.005	0.005	0.000	0.000	0.000	0.000
362	B	362	PHE	0	0.065	0.034	29.316	0.007	0.007	0.000	0.000	0.000	0.000
363	B	363	GLY	0	0.051	0.035	28.568	0.002	0.002	0.000	0.000	0.000	0.000
364	B	364	TYR	0	-0.107	-0.063	22.327	0.018	0.018	0.000	0.000	0.000	0.000
365	B	365	PHE	0	-0.019	-0.019	26.425	0.006	0.006	0.000	0.000	0.000	0.000
366	B	366	HIS	0	0.036	0.008	24.913	-0.009	-0.009	0.000	0.000	0.000	0.000
367	B	367	CYS	0	-0.043	0.005	29.327	-0.006	-0.006	0.000	0.000	0.000	0.000
368	B	368	LEU	0	0.004	0.003	32.609	-0.002	-0.002	0.000	0.000	0.000	0.000
369	B	369	GLN	0	0.059	0.029	28.723	-0.002	-0.002	0.000	0.000	0.000	0.000
370	B	370	ARG	1	0.837	0.903	32.272	-0.088	-0.088	0.000	0.000	0.000	0.000
371	B	371	ILE	0	0.078	0.043	32.907	-0.004	-0.004	0.000	0.000	0.000	0.000
372	B	372	GLN	0	-0.022	-0.005	28.657	0.013	0.013	0.000	0.000	0.000	0.000
373	B	373	TYR	0	0.031	0.037	29.248	-0.003	-0.003	0.000	0.000	0.000	0.000
374	B	374	PRO	0	-0.055	-0.050	28.837	0.005	0.005	0.000	0.000	0.000	0.000
375	B	375	LEU	0	0.052	0.023	31.414	-0.003	-0.003	0.000	0.000	0.000	0.000
376	B	376	THR	0	-0.061	-0.022	34.617	-0.001	-0.001	0.000	0.000	0.000	0.000
377	B	377	ARG	1	0.961	0.982	36.829	-0.069	-0.069	0.000	0.000	0.000	0.000
378	B	378	THR	0	0.085	0.036	40.058	-0.003	-0.003	0.000	0.000	0.000	0.000
379	B	379	GLN	0	-0.011	-0.016	34.099	-0.001	-0.001	0.000	0.000	0.000	0.000
380	B	380	LEU	0	0.017	0.015	39.274	0.000	0.000	0.000	0.000	0.000	0.000
381	B	381	ALA	0	0.064	0.030	41.062	-0.002	-0.002	0.000	0.000	0.000	0.000
382	B	382	GLN	0	-0.016	-0.017	40.871	0.000	0.000	0.000	0.000	0.000	0.000
383	B	383	LYS	1	0.798	0.902	39.346	-0.070	-0.070	0.000	0.000	0.000	0.000
384	B	384	LEU	0	0.046	0.000	42.471	-0.001	-0.001	0.000	0.000	0.000	0.000
385	B	385	VAL	0	0.039	0.019	45.859	-0.002	-0.002	0.000	0.000	0.000	0.000
386	B	386	GLU	-1	-0.887	-0.930	41.871	0.062	0.062	0.000	0.000	0.000	0.000
387	B	387	ILE	0	-0.099	-0.055	43.701	0.000	0.000	0.000	0.000	0.000	0.000
388	B	388	GLU	-1	-0.872	-0.948	47.116	0.044	0.044	0.000	0.000	0.000	0.000
389	B	389	ASP	-1	-0.980	-0.982	48.847	0.042	0.042	0.000	0.000	0.000	0.000
390	B	390	GLU	-1	-1.063	-1.014	45.763	0.051	0.051	0.000	0.000	0.000	0.000
391	B	391	ASP	-1	-0.935	-0.977	50.263	0.039	0.039	0.000	0.000	0.000	0.000
392	B	392	NME	0	-0.071	-0.022	53.973	-0.001	-0.001	0.000	0.000	0.000	0.000

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