FMO DATABASE

FMODB ID: 7ML1K

Calculation Name: 3PVI-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3PVI

Chain ID: A

ChEMBL ID:

UniProt ID: P23657

Base Structure: X-ray

Registration Date: 2025-07-10

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	292
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1519739.445504
FMO2-HF: Nuclear repulsion	1457352.38699
FMO2-HF: Total energy	-62387.058514
FMO2-MP2: Total energy	-62572.792938

3D Structure Molmil

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(A:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-1.006	0.599	0.013	-0.534	-1.085	0.006

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.093 / q_NPA : 0.022

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].
4	A	3	HIS	0	-0.065	0.118	4.572	-0.325	-0.012	0.000	-0.157	-0.157	0.000
5	A	4	PRO	0	0.030	-0.095	3.863	-2.210	-0.468	-0.006	-1.017	-0.719	0.006
6	A	5	ASP	0	0.127	0.010	6.361	-0.039	-0.039	0.000	0.000	0.000	0.000
7	A	5	ASP	-1	-0.959	-0.842	8.349	-0.978	-0.978	0.000	0.000	0.000	0.000
8	A	6	LEU	0	0.091	-0.097	4.994	0.848	0.891	-0.002	-0.002	-0.039	0.000
9	A	6	LEU	0	-0.065	0.103	3.348	0.139	-0.354	0.021	0.642	-0.170	0.000
10	A	7	ASN	0	0.081	-0.078	6.447	0.322	0.322	0.000	0.000	0.000	0.000
11	A	7	ASN	0	-0.148	0.032	6.767	0.164	0.164	0.000	0.000	0.000	0.000
12	A	8	LYS	0	0.092	-0.075	8.645	0.222	0.222	0.000	0.000	0.000	0.000
13	A	8	LYS	1	0.845	1.036	11.044	0.882	0.882	0.000	0.000	0.000	0.000
14	A	9	LEU	0	0.137	-0.060	10.051	0.142	0.142	0.000	0.000	0.000	0.000
15	A	9	LEU	0	-0.136	0.086	9.277	0.016	0.016	0.000	0.000	0.000	0.000
16	A	10	LEU	0	0.092	-0.102	10.178	0.229	0.229	0.000	0.000	0.000	0.000
17	A	10	LEU	0	-0.104	0.095	9.072	-0.045	-0.045	0.000	0.000	0.000	0.000
18	A	11	GLU	0	0.089	-0.106	11.582	0.123	0.123	0.000	0.000	0.000	0.000
19	A	11	GLU	-1	-1.012	-0.880	13.088	-0.764	-0.764	0.000	0.000	0.000	0.000
20	A	12	LEU	0	0.035	-0.103	14.242	0.068	0.068	0.000	0.000	0.000	0.000
21	A	12	LEU	0	-0.096	0.094	14.400	0.012	0.012	0.000	0.000	0.000	0.000
22	A	13	TRP	0	0.055	-0.097	14.712	0.068	0.068	0.000	0.000	0.000	0.000
23	A	13	TRP	0	-0.030	0.115	13.913	0.009	0.009	0.000	0.000	0.000	0.000
24	A	14	PRO	0	-0.007	-0.115	15.989	0.054	0.054	0.000	0.000	0.000	0.000
25	A	15	HIS	0	0.151	0.043	19.331	0.036	0.036	0.000	0.000	0.000	0.000
26	A	15	HIS	0	-0.093	0.081	18.783	0.024	0.024	0.000	0.000	0.000	0.000
27	A	16	ILE	0	0.078	-0.089	18.400	0.025	0.025	0.000	0.000	0.000	0.000
28	A	16	ILE	0	-0.134	0.076	15.879	0.004	0.004	0.000	0.000	0.000	0.000
29	A	17	GLN	0	0.074	-0.094	19.755	0.039	0.039	0.000	0.000	0.000	0.000
30	A	17	GLN	0	-0.152	0.054	19.640	0.002	0.002	0.000	0.000	0.000	0.000
31	A	18	GLU	0	0.123	-0.103	21.157	0.028	0.028	0.000	0.000	0.000	0.000
32	A	18	GLU	-1	-0.988	-0.848	23.801	-0.131	-0.131	0.000	0.000	0.000	0.000
33	A	19	TYR	0	0.072	-0.090	23.566	0.013	0.013	0.000	0.000	0.000	0.000
34	A	19	TYR	0	-0.152	0.052	23.139	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	20	GLN	0	0.084	-0.102	22.834	0.011	0.011	0.000	0.000	0.000	0.000
36	A	20	GLN	0	-0.072	0.103	22.054	0.017	0.017	0.000	0.000	0.000	0.000
37	A	21	ASP	0	0.107	-0.118	24.134	0.021	0.021	0.000	0.000	0.000	0.000
38	A	21	ASP	-1	-0.935	-0.794	25.008	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	22	LEU	0	0.115	-0.110	26.768	0.009	0.009	0.000	0.000	0.000	0.000
40	A	22	LEU	0	-0.105	0.108	28.076	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	23	ALA	0	0.077	-0.094	27.254	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	23	ALA	0	-0.059	0.098	26.511	0.002	0.002	0.000	0.000	0.000	0.000
43	A	24	LEU	0	0.029	-0.112	27.919	0.007	0.007	0.000	0.000	0.000	0.000
44	A	24	LEU	0	-0.086	0.108	26.090	0.001	0.001	0.000	0.000	0.000	0.000
45	A	25	LYS	0	0.059	-0.090	29.451	0.006	0.006	0.000	0.000	0.000	0.000
46	A	25	LYS	1	0.750	1.000	31.721	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	26	HIS	0	-0.064	-0.139	31.924	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	26	HIS	0	-0.055	0.100	32.054	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	27	GLY	0	0.115	-0.054	32.774	0.002	0.002	0.000	0.000	0.000	0.000
50	A	28	ILE	0	0.087	-0.006	29.373	0.010	0.010	0.000	0.000	0.000	0.000
51	A	28	ILE	0	-0.130	0.101	27.234	0.000	0.000	0.000	0.000	0.000	0.000
52	A	29	ASN	0	0.122	-0.084	27.377	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	29	ASN	0	-0.092	0.055	27.144	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	30	ASP	0	0.164	-0.077	23.510	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	30	ASP	-1	-0.941	-0.807	21.845	0.193	0.193	0.000	0.000	0.000	0.000
56	A	31	ILE	0	0.014	-0.117	22.978	0.004	0.004	0.000	0.000	0.000	0.000
57	A	31	ILE	0	-0.068	0.112	20.594	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	32	PHE	0	0.016	-0.110	19.635	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	32	PHE	0	-0.056	0.102	17.457	0.007	0.007	0.000	0.000	0.000	0.000
60	A	33	GLN	0	0.073	-0.123	21.013	0.022	0.022	0.000	0.000	0.000	0.000
61	A	33	GLN	0	-0.094	0.102	21.733	0.008	0.008	0.000	0.000	0.000	0.000
62	A	34	GLY	0	0.045	-0.087	23.604	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	35	ASN	0	-0.027	0.019	25.500	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	35	ASN	0	-0.094	0.054	26.657	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	36	GLY	0	0.143	-0.056	26.203	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	37	GLY	0	0.059	0.008	24.695	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	38	LYS	0	0.022	0.007	25.703	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	38	LYS	1	0.779	1.007	25.356	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	39	LEU	0	0.154	-0.076	28.283	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	39	LEU	0	-0.094	0.113	29.991	0.001	0.001	0.000	0.000	0.000	0.000
71	A	40	LEU	0	0.122	-0.111	29.635	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	40	LEU	0	-0.084	0.122	28.315	0.001	0.001	0.000	0.000	0.000	0.000
73	A	41	GLN	0	0.015	-0.098	30.552	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	41	GLN	0	0.000	0.108	28.748	0.008	0.008	0.000	0.000	0.000	0.000
75	A	42	VAL	0	0.132	-0.055	32.151	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	42	VAL	0	-0.110	0.079	32.673	0.001	0.001	0.000	0.000	0.000	0.000
77	A	43	LEU	0	0.045	-0.095	34.345	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	43	LEU	0	-0.070	0.107	33.715	0.001	0.001	0.000	0.000	0.000	0.000
79	A	44	LEU	0	0.090	-0.092	34.852	0.000	0.000	0.000	0.000	0.000	0.000
80	A	44	LEU	0	-0.088	0.098	32.589	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	45	ILE	0	0.044	-0.079	36.237	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	45	ILE	0	-0.118	0.064	34.556	0.000	0.000	0.000	0.000	0.000	0.000
83	A	46	THR	0	-0.082	-0.132	37.981	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	46	THR	0	-0.064	0.035	38.556	0.002	0.002	0.000	0.000	0.000	0.000
85	A	47	GLY	0	0.031	-0.084	39.757	0.000	0.000	0.000	0.000	0.000	0.000
86	A	48	LEU	0	0.079	0.017	39.958	0.000	0.000	0.000	0.000	0.000	0.000
87	A	48	LEU	0	-0.088	0.081	39.059	0.001	0.001	0.000	0.000	0.000	0.000
88	A	49	THR	0	-0.006	-0.110	38.346	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	49	THR	0	-0.017	0.090	38.846	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	50	VAL	0	0.062	-0.096	35.426	0.000	0.000	0.000	0.000	0.000	0.000
91	A	50	VAL	0	-0.099	0.096	33.456	0.000	0.000	0.000	0.000	0.000	0.000
92	A	51	LEU	0	0.082	-0.117	36.816	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	51	LEU	0	-0.034	0.150	39.877	0.000	0.000	0.000	0.000	0.000	0.000
94	A	52	PRO	0	-0.028	-0.115	36.317	0.006	0.006	0.000	0.000	0.000	0.000
95	A	53	GLY	0	-0.013	-0.029	36.519	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	54	ARG	0	0.073	0.031	37.374	0.000	0.000	0.000	0.000	0.000	0.000
97	A	54	ARG	1	0.716	0.999	31.646	-0.074	-0.074	0.000	0.000	0.000	0.000
98	A	55	GLU	0	0.077	-0.103	36.429	0.006	0.006	0.000	0.000	0.000	0.000
99	A	55	GLU	-1	-0.915	-0.786	37.240	0.086	0.086	0.000	0.000	0.000	0.000
100	A	56	GLY	0	-0.066	-0.158	33.323	0.010	0.010	0.000	0.000	0.000	0.000
101	A	57	ASN	0	0.066	0.031	33.505	0.000	0.000	0.000	0.000	0.000	0.000
102	A	57	ASN	0	-0.153	0.029	30.569	0.005	0.005	0.000	0.000	0.000	0.000
103	A	58	ASP	0	0.053	-0.093	34.294	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	58	ASP	-1	-0.812	-0.772	37.316	0.074	0.074	0.000	0.000	0.000	0.000
105	A	59	ALA	0	0.121	-0.100	37.615	0.003	0.003	0.000	0.000	0.000	0.000
106	A	59	ALA	0	-0.078	0.079	37.623	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	60	VAL	0	0.013	-0.098	39.527	0.000	0.000	0.000	0.000	0.000	0.000
108	A	60	VAL	0	-0.051	0.123	42.183	0.000	0.000	0.000	0.000	0.000	0.000
109	A	61	ASP	0	0.157	-0.060	42.277	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	61	ASP	-1	-0.849	-0.799	45.026	0.021	0.021	0.000	0.000	0.000	0.000
111	A	62	ASN	0	0.099	-0.076	44.946	0.002	0.002	0.000	0.000	0.000	0.000
112	A	62	ASN	0	-0.130	0.045	45.788	0.001	0.001	0.000	0.000	0.000	0.000
113	A	63	ALA	0	0.057	-0.103	47.411	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	63	ALA	0	-0.090	0.098	50.277	0.000	0.000	0.000	0.000	0.000	0.000
115	A	64	GLY	0	-0.047	-0.122	46.953	0.001	0.001	0.000	0.000	0.000	0.000
116	A	65	GLN	0	0.117	-0.008	47.667	0.003	0.003	0.000	0.000	0.000	0.000
117	A	65	GLN	0	-0.189	0.067	46.953	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	66	GLU	0	0.065	-0.108	43.827	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	66	GLU	-1	-0.921	-0.843	42.405	0.048	0.048	0.000	0.000	0.000	0.000
120	A	67	TYR	0	0.037	-0.100	42.126	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	67	TYR	0	-0.130	0.033	41.379	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	68	GLU	0	0.161	-0.045	39.380	0.003	0.003	0.000	0.000	0.000	0.000
123	A	68	GLU	-1	-0.919	-0.812	37.514	0.073	0.073	0.000	0.000	0.000	0.000
124	A	69	LEU	0	0.042	-0.131	36.426	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	69	LEU	0	-0.103	0.129	35.486	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	70	LYS	0	0.074	-0.100	34.671	0.008	0.008	0.000	0.000	0.000	0.000
127	A	70	LYS	1	0.750	1.008	35.267	-0.078	-0.078	0.000	0.000	0.000	0.000
128	A	71	SER	0	0.003	-0.106	31.632	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	71	SER	0	0.042	0.090	30.994	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	72	ILE	0	-0.002	-0.106	31.066	0.011	0.011	0.000	0.000	0.000	0.000
131	A	72	ILE	0	-0.091	0.096	32.119	0.000	0.000	0.000	0.000	0.000	0.000
132	A	73	ASN	0	0.128	-0.059	27.990	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	73	ASN	0	-0.071	0.084	25.788	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	74	ILE	0	0.046	-0.111	29.497	0.009	0.009	0.000	0.000	0.000	0.000
135	A	74	ILE	0	-0.055	0.122	32.358	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	75	ASP	0	0.102	-0.088	28.502	0.000	0.000	0.000	0.000	0.000	0.000
137	A	75	ASP	-1	-0.909	-0.803	27.791	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	76	LEU	0	0.025	-0.131	27.609	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	76	LEU	0	-0.078	0.106	24.256	0.003	0.003	0.000	0.000	0.000	0.000
140	A	77	THR	0	0.043	-0.055	28.880	0.006	0.006	0.000	0.000	0.000	0.000
141	A	77	THR	0	-0.037	0.064	30.154	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	78	LYS	0	0.017	-0.124	32.131	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	78	LYS	1	0.830	1.056	33.445	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	79	GLY	0	0.057	-0.103	35.098	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	80	PHE	0	0.055	-0.007	34.781	0.007	0.007	0.000	0.000	0.000	0.000
146	A	80	PHE	0	-0.023	0.139	34.946	0.000	0.000	0.000	0.000	0.000	0.000
147	A	81	SER	0	0.020	-0.091	33.208	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	81	SER	0	0.004	0.076	31.599	0.001	0.001	0.000	0.000	0.000	0.000
149	A	82	THR	0	0.010	-0.046	34.631	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	82	THR	0	-0.080	0.028	38.363	0.001	0.001	0.000	0.000	0.000	0.000
151	A	83	HIS	0	0.174	-0.102	35.791	0.002	0.002	0.000	0.000	0.000	0.000
152	A	83	HIS	0	-0.002	0.142	37.525	0.000	0.000	0.000	0.000	0.000	0.000
153	A	84	HIS	0	0.077	-0.080	34.237	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	84	HIS	0	-0.121	0.066	31.570	0.011	0.011	0.000	0.000	0.000	0.000
155	A	85	HIS	0	0.019	-0.092	35.442	0.002	0.002	0.000	0.000	0.000	0.000
156	A	85	HIS	0	-0.066	0.100	34.719	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	86	MET	0	0.228	-0.077	38.898	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	86	MET	0	-0.164	0.099	40.182	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	87	ASN	0	0.020	-0.093	41.438	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	87	ASN	0	-0.024	0.078	42.987	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	88	PRO	0	0.085	-0.092	44.903	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	89	VAL	0	0.072	0.017	46.218	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	89	VAL	0	-0.056	0.103	45.259	0.000	0.000	0.000	0.000	0.000	0.000
164	A	90	ILE	0	0.064	-0.085	42.329	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	90	ILE	0	-0.094	0.082	40.426	0.000	0.000	0.000	0.000	0.000	0.000
166	A	91	ILE	0	0.133	-0.072	43.429	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	91	ILE	0	-0.126	0.079	45.088	0.000	0.000	0.000	0.000	0.000	0.000
168	A	92	ALA	0	0.084	-0.122	45.953	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	92	ALA	0	-0.088	0.105	48.039	0.000	0.000	0.000	0.000	0.000	0.000
170	A	93	LYS	0	0.043	-0.111	44.048	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	93	LYS	1	0.743	0.980	40.868	-0.082	-0.082	0.000	0.000	0.000	0.000
172	A	94	TYR	0	0.030	-0.095	44.412	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	94	TYR	0	-0.118	0.063	38.434	0.002	0.002	0.000	0.000	0.000	0.000
174	A	95	ARG	0	0.071	-0.081	45.108	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	95	ARG	1	0.724	0.955	48.975	-0.047	-0.047	0.000	0.000	0.000	0.000
176	A	96	GLN	0	0.049	-0.078	48.280	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	96	GLN	0	-0.089	0.085	49.787	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	97	VAL	0	0.100	-0.113	45.495	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	97	VAL	0	-0.048	0.135	43.729	0.000	0.000	0.000	0.000	0.000	0.000
180	A	98	PRO	0	0.004	-0.099	45.876	0.001	0.001	0.000	0.000	0.000	0.000
181	A	99	TRP	0	0.059	-0.005	42.051	0.002	0.002	0.000	0.000	0.000	0.000
182	A	99	TRP	0	-0.118	0.044	39.374	0.003	0.003	0.000	0.000	0.000	0.000
183	A	100	ILE	0	0.037	-0.111	40.011	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	100	ILE	0	-0.038	0.136	38.406	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	101	PHE	0	0.034	-0.119	37.420	0.006	0.006	0.000	0.000	0.000	0.000
186	A	101	PHE	0	-0.076	0.086	38.104	0.002	0.002	0.000	0.000	0.000	0.000
187	A	102	ALA	0	0.135	-0.084	34.532	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	102	ALA	0	-0.050	0.129	33.780	0.000	0.000	0.000	0.000	0.000	0.000
189	A	103	ILE	0	0.071	-0.122	33.880	0.009	0.009	0.000	0.000	0.000	0.000
190	A	103	ILE	0	-0.092	0.093	34.672	0.000	0.000	0.000	0.000	0.000	0.000
191	A	104	TYR	0	0.093	-0.100	29.757	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	104	TYR	0	-0.106	0.075	28.832	0.006	0.006	0.000	0.000	0.000	0.000
193	A	105	ARG	0	0.096	-0.090	29.655	0.010	0.010	0.000	0.000	0.000	0.000
194	A	105	ARG	1	0.791	1.037	29.268	0.022	0.022	0.000	0.000	0.000	0.000
195	A	106	GLY	0	0.071	-0.095	25.401	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	107	ILE	0	-0.021	-0.033	24.614	0.021	0.021	0.000	0.000	0.000	0.000
197	A	107	ILE	0	-0.020	0.123	22.428	0.000	0.000	0.000	0.000	0.000	0.000
198	A	108	ALA	0	0.166	-0.076	25.993	0.000	0.000	0.000	0.000	0.000	0.000
199	A	108	ALA	0	-0.062	0.106	28.833	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	109	ILE	0	0.012	-0.123	29.161	0.007	0.007	0.000	0.000	0.000	0.000
201	A	109	ILE	0	-0.047	0.127	31.691	0.000	0.000	0.000	0.000	0.000	0.000
202	A	110	GLU	0	0.067	-0.103	32.333	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	110	GLU	-1	-0.931	-0.826	34.742	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	111	ALA	0	0.078	-0.105	35.577	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	111	ALA	0	-0.082	0.076	38.147	0.001	0.001	0.000	0.000	0.000	0.000
206	A	112	ILE	0	0.065	-0.106	36.496	0.004	0.004	0.000	0.000	0.000	0.000
207	A	112	ILE	0	-0.042	0.124	36.522	0.000	0.000	0.000	0.000	0.000	0.000
208	A	113	TYR	0	0.038	-0.108	38.880	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	113	TYR	0	-0.104	0.093	40.320	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	114	ARG	0	0.146	-0.081	41.380	0.004	0.004	0.000	0.000	0.000	0.000
211	A	114	ARG	1	0.757	0.995	44.073	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	115	LEU	0	0.072	-0.109	44.172	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	115	LEU	0	-0.117	0.088	43.545	0.001	0.001	0.000	0.000	0.000	0.000
214	A	116	GLU	0	0.108	-0.064	46.228	0.003	0.003	0.000	0.000	0.000	0.000
215	A	116	GLU	-1	-0.829	-0.757	49.081	0.023	0.023	0.000	0.000	0.000	0.000
216	A	117	PRO	0	0.063	-0.075	48.674	0.000	0.000	0.000	0.000	0.000	0.000
217	A	118	LYS	0	0.118	0.013	49.640	0.002	0.002	0.000	0.000	0.000	0.000
218	A	118	LYS	1	0.775	1.011	53.428	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	119	ASP	0	0.036	-0.098	50.104	0.000	0.000	0.000	0.000	0.000	0.000
220	A	119	ASP	-1	-0.889	-0.788	49.354	0.023	0.023	0.000	0.000	0.000	0.000
221	A	120	LEU	0	0.077	-0.137	46.894	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	120	LEU	0	-0.060	0.141	44.317	0.001	0.001	0.000	0.000	0.000	0.000
223	A	121	GLU	0	0.092	-0.103	47.786	0.004	0.004	0.000	0.000	0.000	0.000
224	A	121	GLU	-1	-0.860	-0.774	51.780	0.041	0.041	0.000	0.000	0.000	0.000
225	A	122	PHE	0	0.089	-0.084	50.520	0.002	0.002	0.000	0.000	0.000	0.000
226	A	122	PHE	0	-0.039	0.104	48.628	0.000	0.000	0.000	0.000	0.000	0.000
227	A	123	TYR	0	-0.002	-0.135	45.833	0.000	0.000	0.000	0.000	0.000	0.000
228	A	123	TYR	0	-0.085	0.083	44.375	0.001	0.001	0.000	0.000	0.000	0.000
229	A	124	TYR	0	0.067	-0.103	47.176	0.004	0.004	0.000	0.000	0.000	0.000
230	A	124	TYR	0	-0.042	0.117	44.714	0.002	0.002	0.000	0.000	0.000	0.000
231	A	125	ASP	0	0.162	-0.065	48.143	0.004	0.004	0.000	0.000	0.000	0.000
232	A	125	ASP	-1	-0.878	-0.760	51.953	0.040	0.040	0.000	0.000	0.000	0.000
233	A	126	LYS	0	0.067	-0.101	48.641	0.001	0.001	0.000	0.000	0.000	0.000
234	A	126	LYS	1	0.721	1.012	46.587	-0.044	-0.044	0.000	0.000	0.000	0.000
235	A	127	TRP	0	0.025	-0.102	45.789	0.001	0.001	0.000	0.000	0.000	0.000
236	A	127	TRP	0	-0.026	0.092	42.184	0.001	0.001	0.000	0.000	0.000	0.000
237	A	128	GLU	0	0.151	-0.087	46.888	0.004	0.004	0.000	0.000	0.000	0.000
238	A	128	GLU	-1	-0.913	-0.760	49.412	0.052	0.052	0.000	0.000	0.000	0.000
239	A	129	ARG	0	0.116	-0.093	49.707	0.002	0.002	0.000	0.000	0.000	0.000
240	A	129	ARG	1	0.740	0.977	51.809	-0.043	-0.043	0.000	0.000	0.000	0.000
241	A	130	LYS	0	0.092	-0.072	47.847	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	130	LYS	1	0.773	0.994	44.218	-0.071	-0.071	0.000	0.000	0.000	0.000
243	A	131	TRP	0	0.116	-0.078	47.627	0.001	0.001	0.000	0.000	0.000	0.000
244	A	131	TRP	0	-0.088	0.088	45.518	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	132	TYR	0	-0.012	-0.127	48.383	0.003	0.003	0.000	0.000	0.000	0.000
246	A	132	TYR	0	-0.120	0.041	53.145	0.000	0.000	0.000	0.000	0.000	0.000
247	A	133	SER	0	0.044	-0.094	51.944	0.001	0.001	0.000	0.000	0.000	0.000
248	A	133	SER	0	-0.062	0.056	51.317	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	134	ASP	0	0.009	-0.090	47.993	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	134	ASP	-1	-0.919	-0.805	46.562	0.072	0.072	0.000	0.000	0.000	0.000
251	A	135	GLY	0	0.066	-0.087	48.768	0.004	0.004	0.000	0.000	0.000	0.000
252	A	136	HIS	0	-0.002	0.027	49.161	0.002	0.002	0.000	0.000	0.000	0.000
253	A	136	HIS	1	0.821	1.006	49.523	-0.065	-0.065	0.000	0.000	0.000	0.000
254	A	137	LYS	0	0.182	-0.052	45.464	0.003	0.003	0.000	0.000	0.000	0.000
255	A	137	LYS	1	0.704	0.986	43.591	-0.081	-0.081	0.000	0.000	0.000	0.000
256	A	138	ASP	0	0.119	-0.106	42.226	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	138	ASP	-1	-0.894	-0.781	41.392	0.092	0.092	0.000	0.000	0.000	0.000
258	A	139	ILE	0	0.031	-0.112	41.607	0.005	0.005	0.000	0.000	0.000	0.000
259	A	139	ILE	0	-0.128	0.088	41.022	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	140	ASN	0	0.184	-0.058	37.185	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	140	ASN	0	-0.123	0.074	34.024	0.001	0.001	0.000	0.000	0.000	0.000
262	A	141	ASN	0	0.048	-0.055	35.117	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	141	ASN	0	-0.128	0.050	32.758	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	142	PRO	0	0.063	-0.079	36.654	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	143	LYS	0	0.032	0.006	38.213	0.003	0.003	0.000	0.000	0.000	0.000
266	A	143	LYS	1	0.794	1.026	33.902	-0.093	-0.093	0.000	0.000	0.000	0.000
267	A	144	ILE	0	0.111	-0.103	38.886	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	144	ILE	0	-0.045	0.150	40.126	0.000	0.000	0.000	0.000	0.000	0.000
269	A	145	PRO	0	-0.048	-0.135	39.247	0.000	0.000	0.000	0.000	0.000	0.000
270	A	146	VAL	0	0.137	0.012	38.400	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	146	VAL	0	-0.094	0.104	36.249	0.000	0.000	0.000	0.000	0.000	0.000
272	A	147	LYS	0	0.133	-0.052	39.568	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	147	LYS	1	0.710	0.958	42.619	-0.017	-0.017	0.000	0.000	0.000	0.000
274	A	148	TYR	0	0.146	-0.066	42.876	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	148	TYR	0	-0.153	0.027	43.904	0.001	0.001	0.000	0.000	0.000	0.000
276	A	149	VAL	0	0.114	-0.085	41.669	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	149	VAL	0	-0.103	0.084	40.219	0.000	0.000	0.000	0.000	0.000	0.000
278	A	150	MET	0	0.071	-0.104	42.809	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	150	MET	0	-0.131	0.064	40.604	0.000	0.000	0.000	0.000	0.000	0.000
280	A	151	GLU	0	0.065	-0.090	43.680	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	151	GLU	-1	-0.882	-0.793	46.297	0.017	0.017	0.000	0.000	0.000	0.000
282	A	152	HIS	0	0.073	-0.075	46.902	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	152	HIS	0	-0.111	0.069	47.462	0.001	0.001	0.000	0.000	0.000	0.000
284	A	153	GLY	0	0.017	-0.092	45.564	0.001	0.001	0.000	0.000	0.000	0.000
285	A	154	THR	0	0.035	-0.004	46.641	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	154	THR	0	-0.027	0.100	47.403	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	155	LYS	0	0.072	-0.091	43.586	0.003	0.003	0.000	0.000	0.000	0.000
288	A	155	LYS	1	0.735	0.997	40.342	0.004	0.004	0.000	0.000	0.000	0.000
289	A	156	ILE	0	0.003	-0.114	42.883	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	156	ILE	0	-0.056	0.100	41.765	0.000	0.000	0.000	0.000	0.000	0.000
291	A	157	TYR	0	-0.063	-0.119	39.802	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	157	TYR	0	0.040	0.020	35.556	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)