FMO DATABASE

FMODB ID: Q122Y

Calculation Name: 3ZHE-B-Xray372

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: 2023-06-20

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	391
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6762342.812824
FMO2-HF: Nuclear repulsion	6601386.675606
FMO2-HF: Total energy	-160956.137217
FMO2-MP2: Total energy	-161419.149109

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.
-30.048	-35.763	29.728	-11.677	-12.336	0.062

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 : 0.051 / q_NPA : 0.046

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	-0.835	-0.931	3.471	-4.615	-1.821	0.015	-1.439	-1.370	0.004
4	B	4	GLU	-1	-0.949	-0.966	6.201	0.786	0.786	0.000	0.000	0.000	0.000
5	B	5	TRP	0	0.040	0.020	2.772	1.715	4.225	0.623	-0.837	-2.296	-0.008
6	B	6	GLU	-1	-0.772	-0.864	3.417	2.451	3.294	0.018	-0.201	-0.660	-0.001
7	B	7	GLN	0	-0.006	-0.019	4.816	0.172	0.218	-0.001	-0.004	-0.041	0.000
8	B	8	LEU	0	0.012	-0.003	7.800	0.157	0.157	0.000	0.000	0.000	0.000
9	B	9	THR	0	0.033	-0.004	5.937	0.525	0.525	0.000	0.000	0.000	0.000
10	B	10	VAL	0	-0.048	-0.014	8.351	-0.185	-0.185	0.000	0.000	0.000	0.000
11	B	11	GLU	-1	-0.833	-0.907	10.732	0.460	0.460	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.025	-0.012	10.380	-0.072	-0.072	0.000	0.000	0.000	0.000
13	B	13	ARG	1	0.777	0.846	7.059	-1.364	-1.364	0.000	0.000	0.000	0.000
14	B	14	LYS	1	0.944	0.987	13.420	-0.387	-0.387	0.000	0.000	0.000	0.000
15	B	15	ILE	0	-0.016	0.019	15.909	-0.066	-0.066	0.000	0.000	0.000	0.000
16	B	16	PRO	0	0.042	0.036	18.350	0.060	0.060	0.000	0.000	0.000	0.000
17	B	17	ARG	1	0.833	0.889	16.968	-0.639	-0.639	0.000	0.000	0.000	0.000
18	B	18	GLY	0	0.067	0.032	22.168	-0.041	-0.041	0.000	0.000	0.000	0.000
19	B	19	THR	0	0.029	0.013	24.693	0.047	0.047	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.814	-0.916	26.621	0.345	0.345	0.000	0.000	0.000	0.000
21	B	21	ALA	0	-0.027	-0.003	22.995	0.002	0.002	0.000	0.000	0.000	0.000
22	B	22	ALA	0	-0.036	-0.026	22.104	0.069	0.069	0.000	0.000	0.000	0.000
23	B	23	PRO	0	0.063	0.011	21.567	0.067	0.067	0.000	0.000	0.000	0.000
24	B	24	GLN	0	-0.024	-0.014	19.934	0.033	0.033	0.000	0.000	0.000	0.000
25	B	25	TYR	0	0.037	0.011	14.074	0.079	0.079	0.000	0.000	0.000	0.000
26	B	26	LEU	0	-0.005	0.012	16.969	0.132	0.132	0.000	0.000	0.000	0.000
27	B	27	ARG	1	1.020	0.993	17.831	-0.391	-0.391	0.000	0.000	0.000	0.000
28	B	28	HIS	0	-0.077	-0.029	11.615	-0.131	-0.131	0.000	0.000	0.000	0.000
29	B	29	LEU	0	0.004	0.002	12.470	0.177	0.177	0.000	0.000	0.000	0.000
30	B	30	MET	0	-0.036	0.001	13.340	0.131	0.131	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.885	0.955	13.424	-0.625	-0.625	0.000	0.000	0.000	0.000
32	B	32	MET	0	-0.025	0.003	7.757	-0.205	-0.205	0.000	0.000	0.000	0.000
33	B	33	PHE	0	0.007	-0.010	10.035	0.296	0.296	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.003	0.001	11.931	-0.095	-0.095	0.000	0.000	0.000	0.000
35	B	35	ALA	0	-0.023	0.003	9.736	-0.147	-0.147	0.000	0.000	0.000	0.000
36	B	36	ASP	-1	-0.819	-0.910	5.320	1.306	1.306	0.000	0.000	0.000	0.000
37	B	37	PHE	0	0.044	0.021	7.935	0.640	0.640	0.000	0.000	0.000	0.000
38	B	38	GLU	-1	-0.774	-0.864	6.408	0.658	0.658	0.000	0.000	0.000	0.000
39	B	39	THR	0	-0.013	-0.042	2.825	-1.397	-1.402	3.566	-1.036	-2.525	-0.009
40	B	40	ALA	0	-0.004	0.007	4.601	0.939	1.058	-0.001	-0.009	-0.109	0.000
41	B	41	VAL	0	-0.019	-0.004	8.102	-0.098	-0.098	0.000	0.000	0.000	0.000
42	B	42	SER	0	-0.034	-0.010	5.258	-0.288	-0.288	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.821	0.910	2.113	-25.510	-37.532	25.508	-8.151	-5.335	0.076
44	B	44	ARG	1	0.873	0.907	8.376	-1.404	-1.404	0.000	0.000	0.000	0.000
45	B	45	PHE	0	-0.002	-0.023	8.162	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	46	ASP	-1	-0.759	-0.852	12.135	1.083	1.083	0.000	0.000	0.000	0.000
47	B	47	VAL	0	-0.006	0.005	15.146	-0.144	-0.144	0.000	0.000	0.000	0.000
48	B	48	LYS	1	0.888	0.944	10.217	-2.777	-2.777	0.000	0.000	0.000	0.000
49	B	49	PHE	0	0.006	-0.001	15.943	-0.114	-0.114	0.000	0.000	0.000	0.000
50	B	50	TRP	0	0.047	0.013	17.705	-0.106	-0.106	0.000	0.000	0.000	0.000
51	B	51	ASN	0	0.034	0.007	19.062	-0.110	-0.110	0.000	0.000	0.000	0.000
52	B	52	LYS	1	0.837	0.938	18.709	-0.773	-0.773	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.013	0.014	21.316	-0.063	-0.063	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.811	0.887	23.586	-0.461	-0.461	0.000	0.000	0.000	0.000
55	B	55	SER	0	-0.011	0.003	24.204	-0.037	-0.037	0.000	0.000	0.000	0.000
56	B	56	MET	0	-0.016	-0.011	25.235	-0.021	-0.021	0.000	0.000	0.000	0.000
57	B	57	MET	0	-0.014	-0.003	27.509	-0.025	-0.025	0.000	0.000	0.000	0.000
58	B	58	ASP	-1	-0.772	-0.850	29.127	0.360	0.360	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-0.872	-0.931	28.230	0.352	0.352	0.000	0.000	0.000	0.000
60	B	60	ILE	0	-0.006	-0.006	30.594	-0.022	-0.022	0.000	0.000	0.000	0.000
61	B	61	THR	0	-0.037	-0.030	33.313	-0.021	-0.021	0.000	0.000	0.000	0.000
62	B	62	LYS	1	0.756	0.851	30.373	-0.363	-0.363	0.000	0.000	0.000	0.000
63	B	63	ALA	0	-0.039	-0.009	34.891	-0.013	-0.013	0.000	0.000	0.000	0.000
64	B	64	MET	0	-0.016	0.003	35.759	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	65	GLU	-1	-0.903	-0.955	39.598	0.180	0.180	0.000	0.000	0.000	0.000
66	B	66	ASN	0	-0.021	-0.005	39.019	0.005	0.005	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.776	-0.877	40.072	0.183	0.183	0.000	0.000	0.000	0.000
68	B	68	ARG	1	0.813	0.890	39.817	-0.187	-0.187	0.000	0.000	0.000	0.000
69	B	69	LEU	0	-0.033	-0.022	40.144	0.008	0.008	0.000	0.000	0.000	0.000
70	B	70	VAL	0	0.020	-0.002	36.432	0.010	0.010	0.000	0.000	0.000	0.000
71	B	71	ASN	0	0.010	0.001	35.650	0.023	0.023	0.000	0.000	0.000	0.000
72	B	72	HIS	0	-0.009	-0.021	35.039	0.005	0.005	0.000	0.000	0.000	0.000
73	B	73	ASN	0	-0.042	-0.001	34.562	0.020	0.020	0.000	0.000	0.000	0.000
74	B	74	VAL	0	0.044	0.021	29.971	0.016	0.016	0.000	0.000	0.000	0.000
75	B	75	GLN	0	0.043	0.021	30.481	0.019	0.019	0.000	0.000	0.000	0.000
76	B	76	ASN	0	-0.021	-0.015	30.883	0.016	0.016	0.000	0.000	0.000	0.000
77	B	77	LEU	0	0.008	0.019	28.034	0.010	0.010	0.000	0.000	0.000	0.000
78	B	78	ALA	0	0.005	-0.004	26.526	0.029	0.029	0.000	0.000	0.000	0.000
79	B	79	ILE	0	0.006	-0.004	26.255	0.029	0.029	0.000	0.000	0.000	0.000
80	B	80	GLY	0	0.015	0.032	27.405	0.007	0.007	0.000	0.000	0.000	0.000
81	B	81	PHE	0	0.017	-0.006	21.909	0.024	0.024	0.000	0.000	0.000	0.000
82	B	82	LEU	0	-0.017	-0.013	21.201	0.056	0.056	0.000	0.000	0.000	0.000
83	B	83	THR	0	-0.011	-0.019	22.700	0.013	0.013	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.884	-0.945	23.273	0.395	0.395	0.000	0.000	0.000	0.000
85	B	85	LEU	0	-0.085	-0.038	16.193	0.032	0.032	0.000	0.000	0.000	0.000
86	B	86	SER	0	-0.037	-0.036	18.830	0.052	0.052	0.000	0.000	0.000	0.000
87	B	87	LEU	0	0.005	0.009	20.363	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.004	-0.004	18.639	-0.021	-0.021	0.000	0.000	0.000	0.000
89	B	89	VAL	0	-0.037	-0.017	14.833	0.007	0.007	0.000	0.000	0.000	0.000
90	B	90	HIS	0	0.020	-0.010	17.179	-0.051	-0.051	0.000	0.000	0.000	0.000
91	B	91	TYR	0	-0.012	0.008	20.014	-0.050	-0.050	0.000	0.000	0.000	0.000
92	B	92	HIS	0	-0.001	0.001	15.905	-0.050	-0.050	0.000	0.000	0.000	0.000
93	B	93	TYR	0	-0.027	-0.012	11.351	-0.050	-0.050	0.000	0.000	0.000	0.000
94	B	94	GLU	-1	-0.918	-0.947	16.456	0.101	0.101	0.000	0.000	0.000	0.000
95	B	95	ILE	0	-0.056	-0.039	15.515	0.006	0.006	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.044	-0.016	18.075	-0.035	-0.035	0.000	0.000	0.000	0.000
97	B	97	ASN	0	-0.005	-0.002	21.298	0.019	0.019	0.000	0.000	0.000	0.000
98	B	98	TYR	0	0.020	-0.009	18.502	-0.011	-0.011	0.000	0.000	0.000	0.000
99	B	99	GLY	0	0.072	0.032	25.247	0.002	0.002	0.000	0.000	0.000	0.000
100	B	100	ASN	0	0.021	0.003	28.708	0.018	0.018	0.000	0.000	0.000	0.000
101	B	101	ASP	-1	-0.719	-0.820	31.044	0.218	0.218	0.000	0.000	0.000	0.000
102	B	102	ILE	0	-0.034	0.007	25.657	0.005	0.005	0.000	0.000	0.000	0.000
103	B	103	SER	0	0.009	0.001	28.916	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.932	0.950	28.229	-0.175	-0.175	0.000	0.000	0.000	0.000
105	B	105	GLN	0	0.049	0.021	28.817	0.009	0.009	0.000	0.000	0.000	0.000
106	B	106	LEU	0	0.019	0.021	24.451	0.014	0.014	0.000	0.000	0.000	0.000
107	B	107	THR	0	-0.051	-0.019	23.789	0.041	0.041	0.000	0.000	0.000	0.000
108	B	108	TRP	0	-0.021	-0.008	25.393	-0.007	-0.007	0.000	0.000	0.000	0.000
109	B	109	THR	0	-0.052	-0.051	28.070	0.002	0.002	0.000	0.000	0.000	0.000
110	B	110	PRO	0	0.012	-0.015	26.033	0.008	0.008	0.000	0.000	0.000	0.000
111	B	111	ASP	-1	-0.847	-0.896	27.095	0.120	0.120	0.000	0.000	0.000	0.000
112	B	112	VAL	0	-0.032	-0.005	27.372	-0.010	-0.010	0.000	0.000	0.000	0.000
113	B	113	PHE	0	-0.018	-0.002	23.483	0.020	0.020	0.000	0.000	0.000	0.000
114	B	114	LEU	0	0.046	0.013	24.083	-0.021	-0.021	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.026	-0.005	21.610	0.003	0.003	0.000	0.000	0.000	0.000
116	B	116	ARG	1	0.862	0.941	18.721	-0.245	-0.245	0.000	0.000	0.000	0.000
117	B	117	LYS	1	0.898	0.956	11.675	-0.510	-0.510	0.000	0.000	0.000	0.000
118	B	118	PRO	0	0.076	0.043	14.998	0.067	0.067	0.000	0.000	0.000	0.000
119	B	119	ILE	0	-0.024	0.002	12.974	0.013	0.013	0.000	0.000	0.000	0.000
120	B	120	LYS	1	0.817	0.886	9.487	-0.238	-0.238	0.000	0.000	0.000	0.000
121	B	121	SER	0	0.026	0.011	9.718	-0.066	-0.066	0.000	0.000	0.000	0.000
122	B	122	LYS	1	0.933	0.953	12.195	-0.017	-0.017	0.000	0.000	0.000	0.000
123	B	123	LYS	1	0.959	0.999	13.660	-0.479	-0.479	0.000	0.000	0.000	0.000
124	B	124	ASN	0	0.037	0.003	8.338	0.126	0.126	0.000	0.000	0.000	0.000
125	B	125	SER	0	0.012	-0.012	12.602	0.024	0.024	0.000	0.000	0.000	0.000
126	B	126	ARG	1	0.898	0.957	15.478	-0.323	-0.323	0.000	0.000	0.000	0.000
127	B	127	VAL	0	0.009	-0.007	14.712	-0.016	-0.016	0.000	0.000	0.000	0.000
128	B	128	PHE	0	0.025	0.010	14.397	0.010	0.010	0.000	0.000	0.000	0.000
129	B	129	MET	0	0.006	0.011	16.338	-0.042	-0.042	0.000	0.000	0.000	0.000
130	B	130	ALA	0	0.049	0.026	19.762	-0.028	-0.028	0.000	0.000	0.000	0.000
131	B	131	TYR	0	0.020	0.031	18.240	-0.041	-0.041	0.000	0.000	0.000	0.000
132	B	132	VAL	0	0.014	0.002	18.805	-0.015	-0.015	0.000	0.000	0.000	0.000
133	B	133	LEU	0	-0.018	-0.001	21.356	-0.035	-0.035	0.000	0.000	0.000	0.000
134	B	134	LEU	0	-0.003	0.008	22.633	-0.026	-0.026	0.000	0.000	0.000	0.000
135	B	135	ARG	1	0.863	0.912	22.043	-0.609	-0.609	0.000	0.000	0.000	0.000
136	B	136	MET	0	0.013	0.010	24.844	-0.014	-0.014	0.000	0.000	0.000	0.000
137	B	137	GLY	0	0.043	0.020	27.025	-0.031	-0.031	0.000	0.000	0.000	0.000
138	B	138	ASP	-1	-0.806	-0.884	26.873	0.407	0.407	0.000	0.000	0.000	0.000
139	B	139	LEU	0	-0.050	-0.022	26.265	-0.021	-0.021	0.000	0.000	0.000	0.000
140	B	140	MET	0	-0.037	-0.021	30.100	-0.023	-0.023	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.881	0.936	30.769	-0.346	-0.346	0.000	0.000	0.000	0.000
142	B	142	TYR	0	-0.030	-0.019	28.431	-0.014	-0.014	0.000	0.000	0.000	0.000
143	B	143	LYS	1	0.863	0.936	34.365	-0.264	-0.264	0.000	0.000	0.000	0.000
144	B	144	GLU	-1	-0.774	-0.861	36.194	0.186	0.186	0.000	0.000	0.000	0.000
145	B	145	ASN	0	-0.016	0.000	36.428	-0.012	-0.012	0.000	0.000	0.000	0.000
146	B	146	TYR	0	0.037	-0.011	36.401	0.014	0.014	0.000	0.000	0.000	0.000
147	B	147	PRO	0	0.033	0.020	36.722	0.007	0.007	0.000	0.000	0.000	0.000
148	B	148	LYS	1	0.815	0.876	33.965	-0.200	-0.200	0.000	0.000	0.000	0.000
149	B	149	ALA	0	-0.029	-0.003	32.228	0.016	0.016	0.000	0.000	0.000	0.000
150	B	150	GLN	0	-0.043	-0.030	31.938	0.014	0.014	0.000	0.000	0.000	0.000
151	B	151	GLU	-1	-0.767	-0.852	32.843	0.216	0.216	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.034	-0.021	28.320	0.008	0.008	0.000	0.000	0.000	0.000
153	B	153	TYR	0	-0.005	-0.034	28.009	0.016	0.016	0.000	0.000	0.000	0.000
154	B	154	GLU	-1	-0.834	-0.907	28.839	0.224	0.224	0.000	0.000	0.000	0.000
155	B	155	GLN	0	-0.059	-0.038	27.678	0.018	0.018	0.000	0.000	0.000	0.000
156	B	156	SER	0	-0.050	-0.050	23.733	0.007	0.007	0.000	0.000	0.000	0.000
157	B	157	CYS	0	-0.029	-0.006	24.679	0.012	0.012	0.000	0.000	0.000	0.000
158	B	158	ARG	1	0.832	0.877	26.527	-0.240	-0.240	0.000	0.000	0.000	0.000
159	B	159	ILE	0	-0.097	-0.026	21.347	-0.007	-0.007	0.000	0.000	0.000	0.000
160	B	160	ASN	0	-0.020	-0.026	19.631	0.011	0.011	0.000	0.000	0.000	0.000
161	B	161	PRO	0	0.075	0.045	22.501	0.030	0.030	0.000	0.000	0.000	0.000
162	B	162	ALA	0	-0.023	0.004	21.156	-0.007	-0.007	0.000	0.000	0.000	0.000
163	B	163	ASP	-1	-0.901	-0.951	20.759	0.608	0.608	0.000	0.000	0.000	0.000
164	B	164	GLY	0	0.078	0.028	22.913	-0.029	-0.029	0.000	0.000	0.000	0.000
165	B	165	ALA	0	0.013	0.007	24.094	-0.029	-0.029	0.000	0.000	0.000	0.000
166	B	166	VAL	0	0.008	-0.007	24.176	-0.021	-0.021	0.000	0.000	0.000	0.000
167	B	167	TRP	0	0.011	-0.006	26.887	-0.029	-0.029	0.000	0.000	0.000	0.000
168	B	168	ASN	0	0.051	0.013	29.155	-0.017	-0.017	0.000	0.000	0.000	0.000
169	B	169	GLN	0	-0.072	-0.018	28.126	-0.027	-0.027	0.000	0.000	0.000	0.000
170	B	170	LEU	0	0.043	0.029	30.830	-0.016	-0.016	0.000	0.000	0.000	0.000
171	B	171	GLY	0	0.063	0.046	33.321	-0.020	-0.020	0.000	0.000	0.000	0.000
172	B	172	LEU	0	-0.029	-0.007	32.353	-0.015	-0.015	0.000	0.000	0.000	0.000
173	B	173	ILE	0	-0.003	-0.007	34.483	-0.011	-0.011	0.000	0.000	0.000	0.000
174	B	174	SER	0	-0.017	-0.015	36.968	-0.017	-0.017	0.000	0.000	0.000	0.000
175	B	175	SER	0	-0.053	-0.042	38.510	-0.013	-0.013	0.000	0.000	0.000	0.000
176	B	176	LEU	0	-0.045	-0.020	37.534	-0.008	-0.008	0.000	0.000	0.000	0.000
177	B	177	GLY	0	-0.005	0.012	41.235	-0.008	-0.008	0.000	0.000	0.000	0.000
178	B	178	ALA	0	-0.001	-0.002	43.148	-0.008	-0.008	0.000	0.000	0.000	0.000
179	B	179	LYS	1	0.856	0.935	40.297	-0.181	-0.181	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.024	-0.044	42.258	0.010	0.010	0.000	0.000	0.000	0.000
181	B	181	LEU	0	0.043	0.035	42.476	0.005	0.005	0.000	0.000	0.000	0.000
182	B	182	GLU	-1	-0.734	-0.862	39.486	0.176	0.176	0.000	0.000	0.000	0.000
183	B	183	SER	0	-0.039	-0.028	38.106	0.014	0.014	0.000	0.000	0.000	0.000
184	B	184	VAL	0	0.034	0.020	37.559	0.013	0.013	0.000	0.000	0.000	0.000
185	B	185	TYR	0	0.019	0.014	35.387	0.010	0.010	0.000	0.000	0.000	0.000
186	B	186	PHE	0	-0.003	-0.007	33.208	0.012	0.012	0.000	0.000	0.000	0.000
187	B	187	HIS	0	-0.047	-0.035	33.031	0.032	0.032	0.000	0.000	0.000	0.000
188	B	188	THR	0	-0.003	-0.001	33.535	0.010	0.010	0.000	0.000	0.000	0.000
189	B	189	ARG	1	0.790	0.880	29.904	-0.228	-0.228	0.000	0.000	0.000	0.000
190	B	190	ALA	0	-0.050	-0.029	29.075	0.018	0.018	0.000	0.000	0.000	0.000
191	B	191	LEU	0	-0.025	-0.012	28.689	0.025	0.025	0.000	0.000	0.000	0.000
192	B	192	HIS	0	0.075	0.046	29.991	0.010	0.010	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.025	0.033	26.007	-0.009	-0.009	0.000	0.000	0.000	0.000
194	B	194	THR	0	-0.051	-0.040	21.917	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	195	MET	0	-0.088	-0.043	17.403	0.046	0.046	0.000	0.000	0.000	0.000
196	B	196	GLU	-1	-0.918	-0.942	23.082	0.314	0.314	0.000	0.000	0.000	0.000
197	B	197	PHE	0	-0.004	0.003	24.980	0.022	0.022	0.000	0.000	0.000	0.000
198	B	198	PRO	0	0.060	0.014	26.353	-0.025	-0.025	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.027	-0.021	29.388	-0.022	-0.022	0.000	0.000	0.000	0.000
200	B	200	ALA	0	0.028	0.022	31.159	-0.019	-0.019	0.000	0.000	0.000	0.000
201	B	201	SER	0	0.058	0.040	33.044	-0.019	-0.019	0.000	0.000	0.000	0.000
202	B	202	GLY	0	-0.018	0.008	34.902	-0.017	-0.017	0.000	0.000	0.000	0.000
203	B	203	GLY	0	-0.006	-0.005	35.841	-0.013	-0.013	0.000	0.000	0.000	0.000
204	B	204	LEU	0	0.006	0.001	36.300	-0.013	-0.013	0.000	0.000	0.000	0.000
205	B	205	THR	0	0.018	0.003	39.056	-0.015	-0.015	0.000	0.000	0.000	0.000
206	B	206	ASN	0	-0.054	-0.039	40.524	-0.016	-0.016	0.000	0.000	0.000	0.000
207	B	207	ILE	0	0.000	0.009	40.801	-0.009	-0.009	0.000	0.000	0.000	0.000
208	B	208	PHE	0	0.068	0.024	41.182	-0.009	-0.009	0.000	0.000	0.000	0.000
209	B	209	LYS	1	0.940	0.978	43.605	-0.174	-0.174	0.000	0.000	0.000	0.000
210	B	210	ASN	0	-0.070	-0.030	45.771	-0.011	-0.011	0.000	0.000	0.000	0.000
211	B	211	PHE	0	-0.031	-0.025	46.653	-0.003	-0.003	0.000	0.000	0.000	0.000
212	B	212	ALA	0	0.049	0.047	49.108	-0.006	-0.006	0.000	0.000	0.000	0.000
213	B	213	ASN	0	-0.036	-0.007	50.962	-0.008	-0.008	0.000	0.000	0.000	0.000
214	B	214	ARG	1	0.812	0.921	50.235	-0.127	-0.127	0.000	0.000	0.000	0.000
215	B	215	ASP	-1	-0.797	-0.894	55.531	0.084	0.084	0.000	0.000	0.000	0.000
216	B	216	ILE	0	0.012	-0.004	54.668	0.001	0.001	0.000	0.000	0.000	0.000
217	B	217	SER	0	-0.030	-0.022	58.166	-0.003	-0.003	0.000	0.000	0.000	0.000
218	B	218	ARG	1	0.782	0.877	60.507	-0.084	-0.084	0.000	0.000	0.000	0.000
219	B	219	PRO	0	-0.011	0.003	60.086	0.002	0.002	0.000	0.000	0.000	0.000
220	B	220	MET	0	-0.004	0.006	55.381	0.004	0.004	0.000	0.000	0.000	0.000
221	B	221	PRO	0	-0.011	-0.011	52.992	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	222	ILE	0	0.081	0.039	52.270	0.002	0.002	0.000	0.000	0.000	0.000
223	B	223	LYS	1	0.926	0.945	48.118	-0.125	-0.125	0.000	0.000	0.000	0.000
224	B	224	ASP	-1	-0.828	-0.897	48.974	0.127	0.127	0.000	0.000	0.000	0.000
225	B	225	LEU	0	0.043	0.018	51.100	0.002	0.002	0.000	0.000	0.000	0.000
226	B	226	TYR	0	0.044	0.001	43.997	0.002	0.002	0.000	0.000	0.000	0.000
227	B	227	LEU	0	-0.013	-0.002	44.399	0.003	0.003	0.000	0.000	0.000	0.000
228	B	228	SER	0	-0.059	-0.051	47.992	0.003	0.003	0.000	0.000	0.000	0.000
229	B	229	CYS	0	0.001	0.008	50.926	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	230	LEU	0	0.006	0.011	42.990	0.000	0.000	0.000	0.000	0.000	0.000
231	B	231	GLY	0	0.012	-0.003	46.564	0.004	0.004	0.000	0.000	0.000	0.000
232	B	232	ARG	1	0.713	0.816	47.585	-0.099	-0.099	0.000	0.000	0.000	0.000
233	B	233	ILE	0	0.013	0.013	46.517	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	234	HIS	0	-0.005	-0.006	41.621	0.007	0.007	0.000	0.000	0.000	0.000
235	B	235	PHE	0	-0.116	-0.059	44.410	0.006	0.006	0.000	0.000	0.000	0.000
236	B	236	LEU	0	0.045	0.034	47.260	-0.004	-0.004	0.000	0.000	0.000	0.000
237	B	237	LEU	0	-0.036	0.003	50.201	-0.006	-0.006	0.000	0.000	0.000	0.000
238	B	238	GLU	-1	-0.868	-0.922	53.161	0.082	0.082	0.000	0.000	0.000	0.000
239	B	239	ILE	0	-0.040	-0.022	52.287	0.002	0.002	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.778	-0.867	56.666	0.087	0.087	0.000	0.000	0.000	0.000
241	B	241	ASP	-1	-0.797	-0.893	60.307	0.073	0.073	0.000	0.000	0.000	0.000
242	B	242	SER	0	0.009	0.020	57.665	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	243	SER	0	-0.021	-0.017	57.970	0.002	0.002	0.000	0.000	0.000	0.000
244	B	244	VAL	0	0.032	0.003	59.325	0.001	0.001	0.000	0.000	0.000	0.000
245	B	245	HIS	0	-0.062	-0.047	56.428	0.003	0.003	0.000	0.000	0.000	0.000
246	B	246	LEU	0	-0.008	-0.015	52.668	0.004	0.004	0.000	0.000	0.000	0.000
247	B	247	GLN	0	-0.023	0.008	54.418	0.000	0.000	0.000	0.000	0.000	0.000
248	B	248	LYS	1	0.998	1.008	55.397	-0.085	-0.085	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.060	-0.042	50.303	0.003	0.003	0.000	0.000	0.000	0.000
250	B	250	GLY	0	0.024	0.008	50.963	0.004	0.004	0.000	0.000	0.000	0.000
251	B	251	GLU	-1	-0.912	-0.970	51.479	0.079	0.079	0.000	0.000	0.000	0.000
252	B	252	GLU	-1	-0.923	-0.951	49.596	0.108	0.108	0.000	0.000	0.000	0.000
253	B	253	ALA	0	-0.019	-0.032	47.218	0.004	0.004	0.000	0.000	0.000	0.000
254	B	254	ALA	0	0.000	0.015	46.923	0.004	0.004	0.000	0.000	0.000	0.000
255	B	255	THR	0	0.009	0.010	47.400	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	256	SER	0	-0.055	-0.032	45.106	0.005	0.005	0.000	0.000	0.000	0.000
257	B	257	LYS	1	0.892	0.932	37.575	-0.162	-0.162	0.000	0.000	0.000	0.000
258	B	258	GLU	-1	-0.966	-1.004	40.062	0.159	0.159	0.000	0.000	0.000	0.000
259	B	259	MET	0	-0.036	-0.001	41.611	0.002	0.002	0.000	0.000	0.000	0.000
260	B	260	ILE	0	0.071	0.056	41.236	0.003	0.003	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.014	0.001	36.237	0.004	0.004	0.000	0.000	0.000	0.000
262	B	262	PRO	0	-0.031	-0.026	38.659	0.007	0.007	0.000	0.000	0.000	0.000
263	B	263	LEU	0	0.008	0.020	40.052	0.002	0.002	0.000	0.000	0.000	0.000
264	B	264	MET	0	0.031	0.027	37.250	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	265	SER	0	-0.048	-0.024	36.819	0.007	0.007	0.000	0.000	0.000	0.000
266	B	266	VAL	0	-0.037	-0.027	38.113	0.002	0.002	0.000	0.000	0.000	0.000
267	B	267	TYR	0	-0.007	-0.033	41.248	-0.004	-0.004	0.000	0.000	0.000	0.000
268	B	268	LYS	1	0.817	0.893	31.403	-0.226	-0.226	0.000	0.000	0.000	0.000
269	B	269	HIS	0	-0.084	-0.035	38.520	0.009	0.009	0.000	0.000	0.000	0.000
270	B	270	LEU	0	0.011	0.002	39.515	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	271	GLU	-1	-0.862	-0.879	40.415	0.111	0.111	0.000	0.000	0.000	0.000
272	B	272	ASP	-1	-0.912	-0.966	42.328	0.117	0.117	0.000	0.000	0.000	0.000
273	B	273	GLY	0	-0.050	-0.024	44.594	-0.004	-0.004	0.000	0.000	0.000	0.000
274	B	274	THR	0	-0.044	-0.032	47.585	-0.005	-0.005	0.000	0.000	0.000	0.000
275	B	275	GLU	-1	-0.927	-0.977	50.060	0.086	0.086	0.000	0.000	0.000	0.000
276	B	276	LEU	0	-0.039	-0.029	51.526	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	277	GLU	-1	-0.842	-0.899	45.577	0.122	0.122	0.000	0.000	0.000	0.000
278	B	278	GLN	0	0.022	0.017	49.316	0.002	0.002	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.831	0.903	51.558	-0.093	-0.093	0.000	0.000	0.000	0.000
280	B	280	ALA	0	-0.024	-0.005	48.452	0.000	0.000	0.000	0.000	0.000	0.000
281	B	281	VAL	0	0.048	0.016	46.475	0.002	0.002	0.000	0.000	0.000	0.000
282	B	282	GLU	-1	-0.834	-0.922	48.908	0.082	0.082	0.000	0.000	0.000	0.000
283	B	283	TYR	0	-0.018	-0.010	51.271	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	284	VAL	0	-0.015	-0.021	45.533	0.001	0.001	0.000	0.000	0.000	0.000
285	B	285	LYS	1	0.890	0.960	48.828	-0.078	-0.078	0.000	0.000	0.000	0.000
286	B	286	THR	0	-0.020	-0.011	50.489	-0.003	-0.003	0.000	0.000	0.000	0.000
287	B	287	ILE	0	-0.043	-0.005	48.763	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	288	TRP	0	-0.020	-0.013	41.929	0.002	0.002	0.000	0.000	0.000	0.000
289	B	289	CYS	0	0.027	0.016	49.078	-0.002	-0.002	0.000	0.000	0.000	0.000
290	B	290	THR	0	-0.039	-0.014	52.055	-0.004	-0.004	0.000	0.000	0.000	0.000
291	B	291	ALA	0	-0.008	-0.010	48.587	-0.002	-0.002	0.000	0.000	0.000	0.000
292	B	292	TYR	0	0.022	0.000	47.912	0.002	0.002	0.000	0.000	0.000	0.000
293	B	293	ARG	1	0.949	0.967	50.331	-0.070	-0.070	0.000	0.000	0.000	0.000
294	B	294	SER	0	-0.016	0.005	52.668	-0.003	-0.003	0.000	0.000	0.000	0.000
295	B	295	LEU	0	-0.025	-0.003	46.101	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	296	LEU	0	-0.012	-0.003	49.642	0.000	0.000	0.000	0.000	0.000	0.000
297	B	297	LYS	1	0.860	0.927	52.173	-0.060	-0.060	0.000	0.000	0.000	0.000
298	B	298	THR	0	-0.033	-0.020	51.824	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	299	LEU	0	-0.070	-0.047	47.314	0.000	0.000	0.000	0.000	0.000	0.000
300	B	300	ASP	-1	-0.774	-0.855	51.621	0.053	0.053	0.000	0.000	0.000	0.000
301	B	301	ASP	-1	-0.822	-0.897	54.759	0.059	0.059	0.000	0.000	0.000	0.000
302	B	302	TYR	0	-0.092	-0.064	50.448	-0.001	-0.001	0.000	0.000	0.000	0.000
303	B	303	LYS	1	0.780	0.885	53.224	-0.051	-0.051	0.000	0.000	0.000	0.000
304	B	304	GLU	-1	-0.934	-0.955	54.453	0.047	0.047	0.000	0.000	0.000	0.000
305	B	305	GLU	-1	-0.940	-0.972	56.014	0.062	0.062	0.000	0.000	0.000	0.000
306	B	306	SER	0	-0.091	-0.040	55.404	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	307	LYS	1	0.841	0.934	51.091	-0.068	-0.068	0.000	0.000	0.000	0.000
308	B	308	LYS	1	0.923	0.962	45.292	-0.067	-0.067	0.000	0.000	0.000	0.000
309	B	309	LEU	0	0.098	0.046	44.443	0.004	0.004	0.000	0.000	0.000	0.000
310	B	310	ALA	0	-0.067	-0.061	43.085	0.004	0.004	0.000	0.000	0.000	0.000
311	B	311	ASP	-1	-0.952	-0.973	44.024	0.082	0.082	0.000	0.000	0.000	0.000
312	B	312	VAL	0	0.019	0.022	45.647	0.003	0.003	0.000	0.000	0.000	0.000
313	B	313	PRO	0	-0.007	-0.012	40.098	0.002	0.002	0.000	0.000	0.000	0.000
314	B	314	HIS	0	-0.014	-0.030	38.590	-0.004	-0.004	0.000	0.000	0.000	0.000
315	B	315	LEU	0	0.042	0.036	41.283	0.004	0.004	0.000	0.000	0.000	0.000
316	B	316	LEU	0	0.063	0.037	42.250	-0.001	-0.001	0.000	0.000	0.000	0.000
317	B	317	HIS	0	-0.049	-0.040	35.450	0.007	0.007	0.000	0.000	0.000	0.000
318	B	318	ILE	0	-0.026	-0.008	40.046	0.006	0.006	0.000	0.000	0.000	0.000
319	B	319	LEU	0	0.071	0.045	42.414	0.001	0.001	0.000	0.000	0.000	0.000
320	B	320	ALA	0	0.017	0.000	38.975	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	321	LEU	0	-0.060	-0.042	36.683	0.004	0.004	0.000	0.000	0.000	0.000
322	B	322	LEU	0	0.039	0.015	40.246	0.002	0.002	0.000	0.000	0.000	0.000
323	B	323	LEU	0	0.036	0.017	42.116	-0.002	-0.002	0.000	0.000	0.000	0.000
324	B	324	CYS	0	-0.119	-0.033	38.140	0.003	0.003	0.000	0.000	0.000	0.000
325	B	325	ALA	0	-0.001	0.001	40.147	0.004	0.004	0.000	0.000	0.000	0.000
326	B	326	PRO	0	0.100	0.047	42.419	-0.002	-0.002	0.000	0.000	0.000	0.000
327	B	327	LYS	1	0.862	0.933	44.720	-0.106	-0.106	0.000	0.000	0.000	0.000
328	B	328	LEU	0	-0.049	-0.024	44.954	-0.003	-0.003	0.000	0.000	0.000	0.000
329	B	329	LEU	0	-0.011	-0.017	46.584	-0.001	-0.001	0.000	0.000	0.000	0.000
330	B	330	ARG	1	0.826	0.909	47.595	-0.075	-0.075	0.000	0.000	0.000	0.000
331	B	331	GLY	0	-0.047	-0.032	51.958	0.002	0.002	0.000	0.000	0.000	0.000
332	B	332	ILE	0	-0.087	-0.054	52.339	-0.001	-0.001	0.000	0.000	0.000	0.000
333	B	333	GLU	-1	-0.748	-0.852	52.834	0.064	0.064	0.000	0.000	0.000	0.000
334	B	334	ASP	-1	-0.814	-0.918	55.004	0.048	0.048	0.000	0.000	0.000	0.000
335	B	335	GLN	0	-0.072	-0.024	58.105	0.001	0.001	0.000	0.000	0.000	0.000
336	B	336	THR	0	-0.101	-0.059	54.372	0.002	0.002	0.000	0.000	0.000	0.000
337	B	337	GLU	-1	-0.820	-0.883	55.444	0.047	0.047	0.000	0.000	0.000	0.000
338	B	338	ASP	-1	-0.890	-0.941	55.794	0.047	0.047	0.000	0.000	0.000	0.000
339	B	339	GLU	-1	-0.878	-0.961	54.792	0.062	0.062	0.000	0.000	0.000	0.000
340	B	340	VAL	0	-0.002	0.002	50.391	0.002	0.002	0.000	0.000	0.000	0.000
341	B	341	THR	0	-0.009	-0.014	51.742	0.001	0.001	0.000	0.000	0.000	0.000
342	B	342	SER	0	-0.033	-0.021	53.539	-0.002	-0.002	0.000	0.000	0.000	0.000
343	B	343	ILE	0	0.018	-0.004	48.698	0.000	0.000	0.000	0.000	0.000	0.000
344	B	344	CYS	0	-0.061	-0.040	48.837	0.002	0.002	0.000	0.000	0.000	0.000
345	B	345	GLU	-1	-0.901	-0.934	49.511	0.042	0.042	0.000	0.000	0.000	0.000
346	B	346	TRP	0	-0.014	-0.009	49.935	0.000	0.000	0.000	0.000	0.000	0.000
347	B	347	LEU	0	-0.041	-0.020	44.431	0.001	0.001	0.000	0.000	0.000	0.000
348	B	348	LEU	0	-0.019	-0.019	45.983	0.000	0.000	0.000	0.000	0.000	0.000
349	B	349	CYS	0	-0.065	-0.008	47.817	-0.004	-0.004	0.000	0.000	0.000	0.000
350	B	350	ALA	0	0.036	0.015	46.544	0.001	0.001	0.000	0.000	0.000	0.000
351	B	351	ASN	0	-0.031	-0.016	46.566	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	352	CYS	0	-0.050	-0.017	43.551	0.002	0.002	0.000	0.000	0.000	0.000
353	B	353	ASP	-1	-0.822	-0.911	38.128	0.071	0.071	0.000	0.000	0.000	0.000
354	B	354	GLU	-1	-0.813	-0.872	38.512	0.057	0.057	0.000	0.000	0.000	0.000
355	B	355	LYS	1	0.745	0.843	33.341	-0.075	-0.075	0.000	0.000	0.000	0.000
356	B	356	ILE	0	0.092	0.075	36.826	-0.003	-0.003	0.000	0.000	0.000	0.000
357	B	357	LYS	1	0.781	0.878	31.027	-0.152	-0.152	0.000	0.000	0.000	0.000
358	B	358	ASP	-1	-0.708	-0.829	32.319	0.170	0.170	0.000	0.000	0.000	0.000
359	B	359	SER	0	-0.069	-0.033	33.459	-0.003	-0.003	0.000	0.000	0.000	0.000
360	B	360	ASP	-1	-0.730	-0.858	33.201	0.186	0.186	0.000	0.000	0.000	0.000
361	B	361	ALA	0	-0.032	0.000	28.662	0.015	0.015	0.000	0.000	0.000	0.000
362	B	362	PHE	0	0.054	0.029	29.943	0.018	0.018	0.000	0.000	0.000	0.000
363	B	363	GLY	0	0.064	0.046	29.361	-0.001	-0.001	0.000	0.000	0.000	0.000
364	B	364	TYR	0	-0.090	-0.062	22.712	0.027	0.027	0.000	0.000	0.000	0.000
365	B	365	PHE	0	-0.007	-0.020	27.468	0.015	0.015	0.000	0.000	0.000	0.000
366	B	366	HIS	0	0.032	0.013	26.741	-0.016	-0.016	0.000	0.000	0.000	0.000
367	B	367	CYS	0	-0.028	0.007	30.272	-0.004	-0.004	0.000	0.000	0.000	0.000
368	B	368	LEU	0	0.020	0.007	33.723	-0.007	-0.007	0.000	0.000	0.000	0.000
369	B	369	GLN	0	-0.012	0.006	29.940	-0.009	-0.009	0.000	0.000	0.000	0.000
370	B	370	ARG	1	0.846	0.908	33.409	-0.136	-0.136	0.000	0.000	0.000	0.000
371	B	371	ILE	0	0.067	0.050	34.048	-0.009	-0.009	0.000	0.000	0.000	0.000
372	B	372	GLN	0	-0.011	-0.006	30.005	0.021	0.021	0.000	0.000	0.000	0.000
373	B	373	TYR	0	0.002	0.001	30.123	-0.003	-0.003	0.000	0.000	0.000	0.000
374	B	374	PRO	0	-0.069	-0.049	29.538	0.003	0.003	0.000	0.000	0.000	0.000
375	B	375	LEU	0	0.044	0.023	32.116	-0.007	-0.007	0.000	0.000	0.000	0.000
376	B	376	THR	0	-0.015	-0.003	35.429	-0.003	-0.003	0.000	0.000	0.000	0.000
377	B	377	ARG	1	0.823	0.904	37.604	-0.056	-0.056	0.000	0.000	0.000	0.000
378	B	378	THR	0	0.054	0.001	41.121	0.000	0.000	0.000	0.000	0.000	0.000
379	B	379	GLN	0	-0.021	-0.026	34.975	0.003	0.003	0.000	0.000	0.000	0.000
380	B	380	LEU	0	-0.003	0.001	40.149	0.002	0.002	0.000	0.000	0.000	0.000
381	B	381	ALA	0	0.067	0.037	42.065	0.000	0.000	0.000	0.000	0.000	0.000
382	B	382	GLN	0	-0.026	-0.021	41.166	0.001	0.001	0.000	0.000	0.000	0.000
383	B	383	LYS	1	0.777	0.871	39.860	-0.087	-0.087	0.000	0.000	0.000	0.000
384	B	384	LEU	0	0.035	0.004	43.073	0.002	0.002	0.000	0.000	0.000	0.000
385	B	385	VAL	0	0.038	0.018	46.540	-0.001	-0.001	0.000	0.000	0.000	0.000
386	B	386	GLU	-1	-0.846	-0.910	42.243	0.077	0.077	0.000	0.000	0.000	0.000
387	B	387	ILE	0	-0.081	-0.042	44.792	0.001	0.001	0.000	0.000	0.000	0.000
388	B	388	GLU	-1	-0.849	-0.938	48.226	0.058	0.058	0.000	0.000	0.000	0.000
389	B	389	ASP	-1	-0.983	-0.988	49.309	0.046	0.046	0.000	0.000	0.000	0.000
390	B	390	GLU	-1	-0.934	-0.935	47.216	0.071	0.071	0.000	0.000	0.000	0.000
391	B	391	ASP	-1	-0.995	-0.986	51.012	0.049	0.049	0.000	0.000	0.000	0.000

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