FMO DATABASE

FMODB ID: GYQ31

Calculation Name: 2A3V-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A3V

Chain ID: B

ChEMBL ID:

UniProt ID: O68847

Base Structure: X-ray

Registration Date: 2023-09-26

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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4816341.155051
FMO2-HF: Nuclear repulsion	4686334.592892
FMO2-HF: Total energy	-130006.562159
FMO2-MP2: Total energy	-130389.994037

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.
-0.925	2.205	0.018	-1.689	-1.46	0.008

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 : 0.059 / q_NPA : 0.030

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	SER	0	0.012	-0.011	3.394	-2.697	0.433	0.018	-1.689	-1.460	0.008
4	B	4	GLN	0	0.096	0.031	6.137	0.623	0.623	0.000	0.000	0.000	0.000
5	B	5	PHE	0	0.032	0.029	7.748	0.181	0.181	0.000	0.000	0.000	0.000
6	B	6	LEU	0	0.018	0.008	8.457	0.144	0.144	0.000	0.000	0.000	0.000
7	B	7	LEU	0	-0.011	0.012	7.048	0.153	0.153	0.000	0.000	0.000	0.000
8	B	8	SER	0	0.057	0.017	9.133	0.030	0.030	0.000	0.000	0.000	0.000
9	B	9	VAL	0	-0.003	-0.005	12.388	0.015	0.015	0.000	0.000	0.000	0.000
10	B	10	ARG	1	0.910	0.952	10.210	-0.743	-0.743	0.000	0.000	0.000	0.000
11	B	11	GLU	-1	-0.866	-0.933	12.207	0.615	0.615	0.000	0.000	0.000	0.000
12	B	12	PHE	0	-0.004	0.007	14.964	-0.039	-0.039	0.000	0.000	0.000	0.000
13	B	13	MET	0	-0.039	-0.027	17.162	-0.018	-0.018	0.000	0.000	0.000	0.000
14	B	14	GLN	0	-0.009	-0.016	14.452	0.024	0.024	0.000	0.000	0.000	0.000
15	B	15	THR	0	0.032	0.034	18.754	-0.005	-0.005	0.000	0.000	0.000	0.000
16	B	16	ARG	1	0.811	0.908	20.596	-0.152	-0.152	0.000	0.000	0.000	0.000
17	B	17	TYR	0	0.025	0.023	22.476	-0.028	-0.028	0.000	0.000	0.000	0.000
18	B	18	TYR	0	-0.034	-0.003	21.066	-0.014	-0.014	0.000	0.000	0.000	0.000
19	B	19	ALA	0	0.020	0.005	21.810	0.026	0.026	0.000	0.000	0.000	0.000
20	B	20	LYS	1	0.903	0.929	15.679	-0.390	-0.390	0.000	0.000	0.000	0.000
21	B	21	LYS	1	0.857	0.901	18.328	-0.187	-0.187	0.000	0.000	0.000	0.000
22	B	22	THR	0	0.013	0.018	19.838	-0.020	-0.020	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.047	0.032	14.922	-0.029	-0.029	0.000	0.000	0.000	0.000
24	B	24	GLU	-1	-0.843	-0.915	14.468	0.327	0.327	0.000	0.000	0.000	0.000
25	B	25	ALA	0	-0.012	-0.004	15.469	-0.048	-0.048	0.000	0.000	0.000	0.000
26	B	26	TYR	0	0.037	-0.006	17.475	-0.039	-0.039	0.000	0.000	0.000	0.000
27	B	27	LEU	0	0.044	0.017	11.577	-0.042	-0.042	0.000	0.000	0.000	0.000
28	B	28	HIS	0	-0.045	-0.008	13.490	-0.126	-0.126	0.000	0.000	0.000	0.000
29	B	29	TRP	0	0.002	-0.020	14.507	-0.083	-0.083	0.000	0.000	0.000	0.000
30	B	30	ILE	0	0.049	0.037	14.218	-0.036	-0.036	0.000	0.000	0.000	0.000
31	B	31	THR	0	-0.036	-0.015	10.290	-0.131	-0.131	0.000	0.000	0.000	0.000
32	B	32	ARG	1	0.902	0.960	12.818	0.192	0.192	0.000	0.000	0.000	0.000
33	B	33	TYR	0	0.031	0.003	14.888	-0.024	-0.024	0.000	0.000	0.000	0.000
34	B	34	ILE	0	0.032	0.008	12.704	-0.017	-0.017	0.000	0.000	0.000	0.000
35	B	35	HIS	0	-0.065	-0.040	8.605	-0.007	-0.007	0.000	0.000	0.000	0.000
36	B	36	PHE	0	0.018	0.019	13.471	0.005	0.005	0.000	0.000	0.000	0.000
37	B	37	HIS	1	0.818	0.916	16.934	0.360	0.360	0.000	0.000	0.000	0.000
38	B	38	ASN	0	0.020	0.001	15.044	-0.041	-0.041	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.911	0.948	8.440	1.450	1.450	0.000	0.000	0.000	0.000
40	B	40	LYS	1	0.901	0.993	13.501	0.268	0.268	0.000	0.000	0.000	0.000
41	B	41	HIS	0	0.044	0.012	14.866	0.002	0.002	0.000	0.000	0.000	0.000
42	B	42	PRO	0	0.025	-0.005	15.899	0.030	0.030	0.000	0.000	0.000	0.000
43	B	43	SER	0	0.034	0.020	18.851	0.041	0.041	0.000	0.000	0.000	0.000
44	B	44	LEU	0	-0.033	-0.011	20.123	0.015	0.015	0.000	0.000	0.000	0.000
45	B	45	MET	0	-0.134	-0.036	18.539	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.093	0.037	23.594	0.015	0.015	0.000	0.000	0.000	0.000
47	B	47	ASP	-1	-0.758	-0.878	25.919	-0.119	-0.119	0.000	0.000	0.000	0.000
48	B	48	LYS	1	0.903	0.953	26.105	0.203	0.203	0.000	0.000	0.000	0.000
49	B	49	GLU	-1	-0.761	-0.903	23.020	-0.239	-0.239	0.000	0.000	0.000	0.000
50	B	50	VAL	0	0.001	0.000	23.243	-0.015	-0.015	0.000	0.000	0.000	0.000
51	B	51	GLU	-1	-0.875	-0.949	24.855	-0.117	-0.117	0.000	0.000	0.000	0.000
52	B	52	GLU	-1	-0.807	-0.890	25.210	-0.224	-0.224	0.000	0.000	0.000	0.000
53	B	53	PHE	0	-0.039	-0.021	18.670	-0.010	-0.010	0.000	0.000	0.000	0.000
54	B	54	LEU	0	-0.027	-0.021	23.335	0.003	0.003	0.000	0.000	0.000	0.000
55	B	55	THR	0	0.027	-0.001	25.706	0.011	0.011	0.000	0.000	0.000	0.000
56	B	56	TYR	0	-0.023	0.003	19.378	-0.012	-0.012	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.083	-0.038	20.487	0.005	0.005	0.000	0.000	0.000	0.000
58	B	58	ALA	0	-0.016	-0.002	24.368	0.011	0.011	0.000	0.000	0.000	0.000
59	B	59	VAL	0	0.006	0.003	27.933	0.011	0.011	0.000	0.000	0.000	0.000
60	B	60	GLN	0	-0.027	-0.019	25.190	-0.007	-0.007	0.000	0.000	0.000	0.000
61	B	61	GLY	0	0.091	0.027	23.698	-0.021	-0.021	0.000	0.000	0.000	0.000
62	B	62	LYS	1	0.830	0.929	24.523	0.134	0.134	0.000	0.000	0.000	0.000
63	B	63	VAL	0	0.022	0.029	23.342	0.013	0.013	0.000	0.000	0.000	0.000
64	B	64	ALA	0	0.006	0.003	26.419	0.008	0.008	0.000	0.000	0.000	0.000
65	B	65	THR	0	0.051	0.022	28.181	0.001	0.001	0.000	0.000	0.000	0.000
66	B	66	LYS	1	0.953	0.958	28.926	0.006	0.006	0.000	0.000	0.000	0.000
67	B	67	THR	0	-0.025	-0.002	23.517	0.003	0.003	0.000	0.000	0.000	0.000
68	B	68	GLN	0	0.058	0.027	24.474	-0.006	-0.006	0.000	0.000	0.000	0.000
69	B	69	SER	0	0.002	0.001	26.151	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	70	LEU	0	-0.055	-0.017	22.029	0.007	0.007	0.000	0.000	0.000	0.000
71	B	71	ALA	0	0.020	0.021	21.661	0.004	0.004	0.000	0.000	0.000	0.000
72	B	72	LEU	0	0.073	0.037	22.631	-0.007	-0.007	0.000	0.000	0.000	0.000
73	B	73	ASN	0	-0.006	0.000	24.937	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	74	SER	0	-0.067	-0.035	19.479	0.016	0.016	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.004	0.004	19.201	0.006	0.006	0.000	0.000	0.000	0.000
76	B	76	SER	0	0.050	0.010	22.080	0.000	0.000	0.000	0.000	0.000	0.000
77	B	77	PHE	0	-0.030	-0.022	18.962	0.010	0.010	0.000	0.000	0.000	0.000
78	B	78	LEU	0	-0.072	-0.052	17.157	0.005	0.005	0.000	0.000	0.000	0.000
79	B	79	TYR	0	0.023	0.008	20.614	-0.019	-0.019	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.872	0.951	23.521	0.000	0.000	0.000	0.000	0.000	0.000
81	B	81	GLU	-1	-0.887	-0.956	22.661	0.025	0.025	0.000	0.000	0.000	0.000
82	B	82	ILE	0	-0.018	-0.002	17.188	0.004	0.004	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.001	0.000	18.295	-0.015	-0.015	0.000	0.000	0.000	0.000
84	B	84	LYS	1	0.884	0.954	22.262	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	85	THR	0	-0.008	0.000	25.196	-0.003	-0.003	0.000	0.000	0.000	0.000
86	B	86	PRO	0	-0.021	-0.020	26.649	-0.010	-0.010	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.036	0.000	25.012	-0.006	-0.006	0.000	0.000	0.000	0.000
88	B	88	SER	0	-0.008	-0.023	28.826	0.013	0.013	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.050	-0.009	28.120	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	90	GLU	-1	-0.853	-0.916	32.113	-0.048	-0.048	0.000	0.000	0.000	0.000
91	B	91	ILE	0	-0.023	-0.001	31.332	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	92	ARG	1	0.954	0.987	33.915	0.054	0.054	0.000	0.000	0.000	0.000
93	B	93	PHE	0	-0.103	-0.077	34.952	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	94	GLN	0	0.076	0.046	36.109	0.000	0.000	0.000	0.000	0.000	0.000
95	B	95	ARG	1	0.950	0.982	35.184	0.042	0.042	0.000	0.000	0.000	0.000
96	B	96	SER	0	0.093	0.024	36.761	0.000	0.000	0.000	0.000	0.000	0.000
97	B	97	GLN	0	0.059	0.044	32.598	0.003	0.003	0.000	0.000	0.000	0.000
98	B	98	LEU	0	-0.054	-0.063	35.262	0.005	0.005	0.000	0.000	0.000	0.000
99	B	99	GLU	-1	-0.921	-0.959	37.726	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	100	ARG	1	0.818	0.926	35.203	-0.008	-0.008	0.000	0.000	0.000	0.000
101	B	101	LYS	1	0.961	0.974	31.763	-0.014	-0.014	0.000	0.000	0.000	0.000
102	B	102	LEU	0	0.085	0.044	37.138	0.003	0.003	0.000	0.000	0.000	0.000
103	B	103	PRO	0	-0.053	-0.015	38.896	0.001	0.001	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.033	0.014	38.331	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	105	VAL	0	-0.026	-0.012	39.270	0.004	0.004	0.000	0.000	0.000	0.000
106	B	106	LEU	0	-0.013	-0.006	37.939	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	107	THR	0	0.041	-0.020	42.160	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	ARG	1	1.006	0.975	44.521	-0.030	-0.030	0.000	0.000	0.000	0.000
109	B	109	ASP	-1	-0.837	-0.895	45.820	0.032	0.032	0.000	0.000	0.000	0.000
110	B	110	GLU	-1	-0.684	-0.802	41.707	0.027	0.027	0.000	0.000	0.000	0.000
111	B	111	ILE	0	-0.052	-0.022	40.626	0.003	0.003	0.000	0.000	0.000	0.000
112	B	112	ARG	1	0.833	0.907	41.355	-0.030	-0.030	0.000	0.000	0.000	0.000
113	B	113	ARG	1	0.989	0.995	41.836	-0.027	-0.027	0.000	0.000	0.000	0.000
114	B	114	LEU	0	-0.054	-0.015	35.144	0.003	0.003	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.084	-0.071	37.790	0.005	0.005	0.000	0.000	0.000	0.000
116	B	116	GLU	-1	-0.929	-0.953	39.405	0.046	0.046	0.000	0.000	0.000	0.000
117	B	117	ILE	0	0.043	0.027	35.396	0.002	0.002	0.000	0.000	0.000	0.000
118	B	118	VAL	0	-0.110	-0.036	33.216	0.006	0.006	0.000	0.000	0.000	0.000
119	B	119	ASP	-1	-0.777	-0.874	31.685	0.103	0.103	0.000	0.000	0.000	0.000
120	B	120	PRO	0	0.108	0.021	34.280	0.004	0.004	0.000	0.000	0.000	0.000
121	B	121	LYS	1	0.851	0.928	29.490	-0.111	-0.111	0.000	0.000	0.000	0.000
122	B	122	HIS	0	-0.047	-0.039	27.221	0.012	0.012	0.000	0.000	0.000	0.000
123	B	123	GLN	0	0.027	-0.005	32.099	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	124	LEU	0	0.022	0.050	34.994	-0.003	-0.003	0.000	0.000	0.000	0.000
125	B	125	PRO	0	0.001	-0.014	30.970	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	126	ILE	0	-0.001	-0.010	31.136	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	127	LYS	1	0.954	0.984	34.470	-0.068	-0.068	0.000	0.000	0.000	0.000
128	B	128	LEU	0	0.021	0.020	35.465	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	129	LEU	0	-0.084	-0.035	31.534	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	130	TYR	0	-0.063	-0.045	36.067	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	131	GLY	0	0.017	0.008	39.305	-0.004	-0.004	0.000	0.000	0.000	0.000
132	B	132	SER	0	-0.033	-0.047	39.192	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.062	0.029	38.947	0.000	0.000	0.000	0.000	0.000	0.000
134	B	134	LEU	0	-0.032	0.006	34.724	0.000	0.000	0.000	0.000	0.000	0.000
135	B	135	ARG	1	0.859	0.916	31.812	-0.068	-0.068	0.000	0.000	0.000	0.000
136	B	136	LEU	0	0.038	0.008	25.890	0.006	0.006	0.000	0.000	0.000	0.000
137	B	137	MET	0	-0.034	-0.034	23.850	0.006	0.006	0.000	0.000	0.000	0.000
138	B	138	GLU	-1	-0.788	-0.878	28.412	0.083	0.083	0.000	0.000	0.000	0.000
139	B	139	CYS	0	0.006	0.024	31.191	0.003	0.003	0.000	0.000	0.000	0.000
140	B	140	MET	0	-0.016	-0.021	26.372	0.009	0.009	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.862	0.931	25.024	-0.142	-0.142	0.000	0.000	0.000	0.000
142	B	142	LEU	0	0.055	0.053	29.444	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	143	ARG	1	0.820	0.884	29.181	-0.149	-0.149	0.000	0.000	0.000	0.000
144	B	144	VAL	0	0.014	0.015	34.125	-0.009	-0.009	0.000	0.000	0.000	0.000
145	B	145	GLN	0	0.001	0.005	36.781	-0.009	-0.009	0.000	0.000	0.000	0.000
146	B	146	ASP	-1	-0.871	-0.944	35.546	0.103	0.103	0.000	0.000	0.000	0.000
147	B	147	ILE	0	-0.054	-0.026	36.893	-0.005	-0.005	0.000	0.000	0.000	0.000
148	B	148	ASP	-1	-0.788	-0.862	40.669	0.067	0.067	0.000	0.000	0.000	0.000
149	B	149	PHE	0	0.008	-0.020	41.852	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	150	ASP	-1	-0.886	-0.905	46.652	0.060	0.060	0.000	0.000	0.000	0.000
151	B	151	TYR	0	0.003	-0.013	48.597	-0.004	-0.004	0.000	0.000	0.000	0.000
152	B	152	GLY	0	-0.098	-0.039	46.848	-0.002	-0.002	0.000	0.000	0.000	0.000
153	B	153	ALA	0	-0.001	-0.007	44.752	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	154	ILE	0	0.005	-0.004	38.040	0.005	0.005	0.000	0.000	0.000	0.000
155	B	155	ARG	1	0.837	0.914	40.164	-0.080	-0.080	0.000	0.000	0.000	0.000
156	B	156	ILE	0	-0.036	-0.027	35.263	0.007	0.007	0.000	0.000	0.000	0.000
157	B	157	TRP	0	0.037	0.011	35.323	-0.004	-0.004	0.000	0.000	0.000	0.000
158	B	158	GLN	0	-0.094	-0.043	32.528	0.013	0.013	0.000	0.000	0.000	0.000
159	B	159	GLY	0	-0.002	-0.001	32.991	-0.005	-0.005	0.000	0.000	0.000	0.000
160	B	160	LYS	1	0.972	0.984	33.276	-0.104	-0.104	0.000	0.000	0.000	0.000
161	B	161	GLY	0	0.052	0.014	35.112	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	162	GLY	0	-0.016	-0.002	37.756	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.978	1.005	38.217	-0.057	-0.057	0.000	0.000	0.000	0.000
164	B	164	ASN	0	-0.033	-0.027	38.289	0.003	0.003	0.000	0.000	0.000	0.000
165	B	165	ARG	1	0.838	0.915	36.814	-0.069	-0.069	0.000	0.000	0.000	0.000
166	B	166	THR	0	0.019	0.010	41.206	0.006	0.006	0.000	0.000	0.000	0.000
167	B	167	VAL	0	-0.046	-0.004	40.044	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	168	THR	0	0.075	0.035	43.152	0.002	0.002	0.000	0.000	0.000	0.000
169	B	169	LEU	0	-0.010	0.017	41.971	0.004	0.004	0.000	0.000	0.000	0.000
170	B	170	ALA	0	0.025	0.023	43.634	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	171	LYS	1	1.016	0.979	44.811	-0.050	-0.050	0.000	0.000	0.000	0.000
172	B	172	GLU	-1	-0.929	-0.942	45.036	0.057	0.057	0.000	0.000	0.000	0.000
173	B	173	LEU	0	0.029	-0.009	40.083	0.002	0.002	0.000	0.000	0.000	0.000
174	B	174	TYR	0	-0.039	-0.038	42.361	0.004	0.004	0.000	0.000	0.000	0.000
175	B	175	PRO	0	0.037	0.025	43.382	0.004	0.004	0.000	0.000	0.000	0.000
176	B	176	HIS	0	0.098	0.037	39.420	0.003	0.003	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.015	-0.016	38.497	0.007	0.007	0.000	0.000	0.000	0.000
178	B	178	LYS	1	0.894	0.956	39.119	-0.069	-0.069	0.000	0.000	0.000	0.000
179	B	179	GLU	-1	-0.885	-0.934	38.691	0.093	0.093	0.000	0.000	0.000	0.000
180	B	180	GLN	0	-0.032	-0.027	32.116	0.007	0.007	0.000	0.000	0.000	0.000
181	B	181	ILE	0	0.002	0.000	35.400	0.008	0.008	0.000	0.000	0.000	0.000
182	B	182	ALA	0	0.013	0.013	37.021	0.005	0.005	0.000	0.000	0.000	0.000
183	B	183	LEU	0	-0.058	-0.029	31.714	0.005	0.005	0.000	0.000	0.000	0.000
184	B	184	ALA	0	-0.010	-0.009	32.512	0.010	0.010	0.000	0.000	0.000	0.000
185	B	185	LYS	1	0.843	0.900	33.107	-0.108	-0.108	0.000	0.000	0.000	0.000
186	B	186	ARG	1	0.974	0.993	34.046	-0.121	-0.121	0.000	0.000	0.000	0.000
187	B	187	TYR	0	-0.043	-0.028	27.990	0.009	0.009	0.000	0.000	0.000	0.000
188	B	188	TYR	0	-0.026	-0.037	31.027	0.005	0.005	0.000	0.000	0.000	0.000
189	B	189	ASP	-1	-0.767	-0.876	32.773	0.128	0.128	0.000	0.000	0.000	0.000
190	B	190	ARG	1	0.819	0.914	27.618	-0.201	-0.201	0.000	0.000	0.000	0.000
191	B	191	ASP	-1	-0.714	-0.845	27.752	0.240	0.240	0.000	0.000	0.000	0.000
192	B	192	LEU	0	-0.043	-0.009	30.220	0.008	0.008	0.000	0.000	0.000	0.000
193	B	193	HIS	0	-0.030	-0.007	32.442	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	194	GLN	0	0.012	-0.019	26.235	0.021	0.021	0.000	0.000	0.000	0.000
195	B	195	LYS	1	0.904	0.963	28.014	-0.187	-0.187	0.000	0.000	0.000	0.000
196	B	196	ASN	0	0.076	0.049	23.614	0.017	0.017	0.000	0.000	0.000	0.000
197	B	197	TYR	0	-0.025	-0.042	25.477	0.011	0.011	0.000	0.000	0.000	0.000
198	B	198	GLY	0	0.081	0.065	25.936	-0.016	-0.016	0.000	0.000	0.000	0.000
199	B	199	GLY	0	0.018	0.014	27.353	-0.015	-0.015	0.000	0.000	0.000	0.000
200	B	200	VAL	0	-0.082	-0.041	27.067	0.021	0.021	0.000	0.000	0.000	0.000
201	B	201	TRP	0	-0.028	-0.028	24.159	-0.026	-0.026	0.000	0.000	0.000	0.000
202	B	202	LEU	0	0.005	-0.002	26.739	-0.018	-0.018	0.000	0.000	0.000	0.000
203	B	203	PRO	0	-0.033	-0.011	28.848	0.003	0.003	0.000	0.000	0.000	0.000
204	B	204	THR	0	0.101	0.061	28.106	-0.009	-0.009	0.000	0.000	0.000	0.000
205	B	205	ALA	0	0.017	0.002	30.547	-0.004	-0.004	0.000	0.000	0.000	0.000
206	B	206	LEU	0	-0.029	-0.021	33.472	-0.006	-0.006	0.000	0.000	0.000	0.000
207	B	207	LYN	0	0.018	0.030	27.236	0.000	0.000	0.000	0.000	0.000	0.000
208	B	208	GLU	-1	-0.912	-0.954	33.019	0.100	0.100	0.000	0.000	0.000	0.000
209	B	209	LYS	1	0.961	0.986	35.040	-0.095	-0.095	0.000	0.000	0.000	0.000
210	B	210	TYR	0	-0.077	-0.047	36.959	-0.008	-0.008	0.000	0.000	0.000	0.000
211	B	211	PRO	0	0.107	0.053	35.066	0.007	0.007	0.000	0.000	0.000	0.000
212	B	212	ASN	0	0.007	-0.005	34.910	0.012	0.012	0.000	0.000	0.000	0.000
213	B	213	ALA	0	0.000	-0.004	35.352	0.004	0.004	0.000	0.000	0.000	0.000
214	B	214	PRO	0	-0.039	-0.017	30.729	0.002	0.002	0.000	0.000	0.000	0.000
215	B	215	TYR	0	0.010	-0.006	29.701	0.010	0.010	0.000	0.000	0.000	0.000
216	B	216	GLU	-1	-0.820	-0.855	33.976	0.106	0.106	0.000	0.000	0.000	0.000
217	B	217	PHE	0	0.005	-0.004	35.020	0.002	0.002	0.000	0.000	0.000	0.000
218	B	218	ARG	1	0.882	0.939	35.729	-0.099	-0.099	0.000	0.000	0.000	0.000
219	B	219	TRP	0	0.034	0.012	33.720	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	220	HIS	0	-0.005	0.014	30.755	0.021	0.021	0.000	0.000	0.000	0.000
221	B	221	TYR	0	-0.032	-0.023	25.757	-0.013	-0.013	0.000	0.000	0.000	0.000
222	B	222	LEU	0	0.034	0.029	30.787	0.002	0.002	0.000	0.000	0.000	0.000
223	B	223	PHE	0	0.017	0.002	29.339	-0.003	-0.003	0.000	0.000	0.000	0.000
224	B	224	PRO	0	-0.020	-0.005	27.230	0.014	0.014	0.000	0.000	0.000	0.000
225	B	225	SER	0	-0.012	0.000	21.332	-0.013	-0.013	0.000	0.000	0.000	0.000
226	B	226	PHE	0	0.049	0.017	23.082	-0.006	-0.006	0.000	0.000	0.000	0.000
227	B	227	GLN	0	-0.024	-0.022	17.820	-0.029	-0.029	0.000	0.000	0.000	0.000
228	B	228	LEU	0	-0.019	0.003	21.709	0.000	0.000	0.000	0.000	0.000	0.000
229	B	229	SER	0	-0.044	-0.028	17.229	0.052	0.052	0.000	0.000	0.000	0.000
230	B	230	LEU	0	0.049	0.029	15.610	-0.046	-0.046	0.000	0.000	0.000	0.000
231	B	231	ASP	-1	-0.814	-0.906	17.141	0.370	0.370	0.000	0.000	0.000	0.000
232	B	232	PRO	0	0.004	-0.015	15.459	0.006	0.006	0.000	0.000	0.000	0.000
233	B	233	GLU	-1	-0.890	-0.937	17.181	0.257	0.257	0.000	0.000	0.000	0.000
234	B	234	SER	0	-0.076	-0.048	20.053	-0.039	-0.039	0.000	0.000	0.000	0.000
235	B	235	ASP	-1	-0.898	-0.935	16.193	0.600	0.600	0.000	0.000	0.000	0.000
236	B	236	VAL	0	0.024	0.022	19.208	-0.024	-0.024	0.000	0.000	0.000	0.000
237	B	237	MET	0	-0.006	0.009	18.530	0.034	0.034	0.000	0.000	0.000	0.000
238	B	238	ARG	1	0.770	0.847	21.894	-0.303	-0.303	0.000	0.000	0.000	0.000
239	B	239	ARG	1	0.795	0.893	22.504	-0.215	-0.215	0.000	0.000	0.000	0.000
240	B	240	HIS	0	0.013	0.011	20.613	-0.024	-0.024	0.000	0.000	0.000	0.000
241	B	241	HIS	1	0.854	0.930	23.424	-0.222	-0.222	0.000	0.000	0.000	0.000
242	B	242	MET	0	0.050	0.021	23.257	0.019	0.019	0.000	0.000	0.000	0.000
243	B	243	ASN	0	0.037	0.012	19.214	-0.017	-0.017	0.000	0.000	0.000	0.000
244	B	244	GLU	-1	-0.728	-0.877	21.498	0.207	0.207	0.000	0.000	0.000	0.000
245	B	245	THR	0	0.000	-0.002	19.527	-0.007	-0.007	0.000	0.000	0.000	0.000
246	B	246	VAL	0	-0.038	0.001	22.107	-0.016	-0.016	0.000	0.000	0.000	0.000
247	B	247	LEU	0	0.085	0.036	23.907	-0.013	-0.013	0.000	0.000	0.000	0.000
248	B	248	GLN	0	-0.037	-0.020	23.228	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	249	LYS	1	0.892	0.938	20.112	-0.180	-0.180	0.000	0.000	0.000	0.000
250	B	250	ALA	0	0.012	0.017	25.696	-0.009	-0.009	0.000	0.000	0.000	0.000
251	B	251	VAL	0	0.019	0.012	28.635	-0.007	-0.007	0.000	0.000	0.000	0.000
252	B	252	ARG	1	0.947	0.978	26.905	-0.042	-0.042	0.000	0.000	0.000	0.000
253	B	253	ARG	1	0.922	0.962	27.042	-0.105	-0.105	0.000	0.000	0.000	0.000
254	B	254	SER	0	0.049	0.010	30.622	-0.002	-0.002	0.000	0.000	0.000	0.000
255	B	255	ALA	0	0.011	-0.005	33.538	-0.004	-0.004	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.059	-0.025	32.369	-0.006	-0.006	0.000	0.000	0.000	0.000
257	B	257	GLU	-1	-0.913	-0.957	32.228	0.060	0.060	0.000	0.000	0.000	0.000
258	B	258	ALA	0	-0.035	-0.009	36.290	-0.002	-0.002	0.000	0.000	0.000	0.000
259	B	259	GLY	0	0.053	0.026	38.259	-0.002	-0.002	0.000	0.000	0.000	0.000
260	B	260	ILE	0	-0.120	-0.048	38.091	-0.003	-0.003	0.000	0.000	0.000	0.000
261	B	261	GLU	-1	-0.855	-0.923	37.881	0.019	0.019	0.000	0.000	0.000	0.000
262	B	262	LYS	1	0.776	0.888	37.889	-0.024	-0.024	0.000	0.000	0.000	0.000
263	B	263	THR	0	-0.009	-0.026	32.237	0.004	0.004	0.000	0.000	0.000	0.000
264	B	264	VAL	0	0.041	0.032	33.620	0.001	0.001	0.000	0.000	0.000	0.000
265	B	265	THR	0	-0.059	-0.042	30.014	0.005	0.005	0.000	0.000	0.000	0.000
266	B	266	CYS	0	0.043	0.006	29.672	0.001	0.001	0.000	0.000	0.000	0.000
267	B	267	HIS	0	-0.007	-0.007	30.647	0.002	0.002	0.000	0.000	0.000	0.000
268	B	268	THR	0	0.048	0.043	33.635	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	269	LEU	0	0.021	0.031	34.324	-0.003	-0.003	0.000	0.000	0.000	0.000
270	B	270	ARG	1	0.885	0.934	35.157	-0.057	-0.057	0.000	0.000	0.000	0.000
271	B	271	HIS	0	0.001	0.008	35.868	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	272	SER	0	0.029	-0.003	39.780	-0.004	-0.004	0.000	0.000	0.000	0.000
273	B	273	PHE	0	0.000	0.030	40.771	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	274	ALA	0	-0.009	-0.002	42.127	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	275	THR	0	0.021	-0.003	43.827	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	276	HIS	0	0.038	0.039	44.369	0.001	0.001	0.000	0.000	0.000	0.000
277	B	277	LEU	0	-0.035	-0.004	45.407	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	278	LEU	0	-0.015	-0.012	47.680	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	279	GLU	-1	-0.903	-0.950	49.394	0.024	0.024	0.000	0.000	0.000	0.000
280	B	280	VAL	0	-0.090	-0.042	51.517	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	281	GLY	0	0.015	0.007	53.460	0.000	0.000	0.000	0.000	0.000	0.000
282	B	282	ALA	0	-0.053	-0.011	50.610	0.000	0.000	0.000	0.000	0.000	0.000
283	B	283	ASP	-1	-0.750	-0.881	52.682	0.022	0.022	0.000	0.000	0.000	0.000
284	B	284	ILE	0	0.011	-0.009	49.052	0.002	0.002	0.000	0.000	0.000	0.000
285	B	285	ARG	1	0.948	0.975	48.767	-0.020	-0.020	0.000	0.000	0.000	0.000
286	B	286	THR	0	0.048	0.025	48.939	0.002	0.002	0.000	0.000	0.000	0.000
287	B	287	VAL	0	-0.001	-0.005	45.077	0.003	0.003	0.000	0.000	0.000	0.000
288	B	288	GLN	0	-0.079	-0.058	44.807	0.001	0.001	0.000	0.000	0.000	0.000
289	B	289	GLU	-1	-0.945	-0.973	44.125	0.039	0.039	0.000	0.000	0.000	0.000
290	B	290	GLN	0	0.006	0.013	43.840	0.006	0.006	0.000	0.000	0.000	0.000
291	B	291	LEU	0	-0.061	-0.022	40.210	0.006	0.006	0.000	0.000	0.000	0.000
292	B	292	GLY	0	0.023	0.000	39.186	0.002	0.002	0.000	0.000	0.000	0.000
293	B	293	HIS	0	-0.066	-0.015	39.155	-0.001	-0.001	0.000	0.000	0.000	0.000
294	B	294	THR	0	0.078	0.042	40.965	0.001	0.001	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.811	-0.894	43.267	0.014	0.014	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.077	0.041	44.555	0.000	0.000	0.000	0.000	0.000	0.000
297	B	297	LYS	1	0.903	0.943	45.568	-0.012	-0.012	0.000	0.000	0.000	0.000
298	B	298	THR	0	-0.112	-0.059	39.883	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	299	THR	0	0.018	-0.028	43.025	0.000	0.000	0.000	0.000	0.000	0.000
300	B	300	GLN	0	0.017	0.001	44.675	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	301	ILE	0	0.015	0.025	41.272	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	302	TYR	0	-0.110	-0.079	38.923	0.000	0.000	0.000	0.000	0.000	0.000
303	B	303	THR	0	-0.017	-0.013	45.365	0.001	0.001	0.000	0.000	0.000	0.000
304	B	304	HIS	0	-0.052	-0.019	46.916	-0.003	-0.003	0.000	0.000	0.000	0.000
305	B	305	VAL	0	-0.005	0.000	46.141	-0.001	-0.001	0.000	0.000	0.000	0.000
306	B	306	LEU	0	0.003	0.005	48.574	0.000	0.000	0.000	0.000	0.000	0.000
307	B	307	ASP	-1	-0.821	-0.902	51.374	0.011	0.011	0.000	0.000	0.000	0.000
308	B	308	ARG	1	0.928	0.956	49.026	-0.006	-0.006	0.000	0.000	0.000	0.000
309	B	309	GLY	0	0.011	0.016	52.292	-0.002	-0.002	0.000	0.000	0.000	0.000
310	B	310	ALA	0	0.007	-0.004	52.988	0.000	0.000	0.000	0.000	0.000	0.000
311	B	311	SER	0	-0.025	-0.011	54.515	0.000	0.000	0.000	0.000	0.000	0.000
312	B	312	GLY	0	-0.034	-0.007	56.205	0.001	0.001	0.000	0.000	0.000	0.000
313	B	313	VAL	0	-0.051	-0.022	56.282	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	314	LEU	0	0.009	0.010	57.845	0.000	0.000	0.000	0.000	0.000	0.000
315	B	315	SER	0	0.012	0.004	57.670	-0.001	-0.001	0.000	0.000	0.000	0.000
316	B	316	PRO	0	0.064	0.010	59.299	0.000	0.000	0.000	0.000	0.000	0.000
317	B	317	LEU	0	0.014	0.012	58.641	0.000	0.000	0.000	0.000	0.000	0.000
318	B	318	SER	0	-0.057	-0.032	60.813	0.000	0.000	0.000	0.000	0.000	0.000
319	B	319	ARG	1	0.915	0.967	62.907	0.001	0.001	0.000	0.000	0.000	0.000
320	B	320	LEU	0	0.023	0.026	65.365	-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)