FMO DATABASE

FMODB ID: QNG2Y

Calculation Name: 3VJZ-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3VJZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K0P4

Base Structure: X-ray

Registration Date: 2025-07-09

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	OptH
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	311
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1666543.867062
FMO2-HF: Nuclear repulsion	1602280.135542
FMO2-HF: Total energy	-64263.731521
FMO2-MP2: Total energy	-64452.874831

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-10.055	-6.127	3.107	-3.809	-3.224	-0.028

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.081 / q_NPA : 0.011

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	1	MET	0	-0.045	0.128	4.225	-0.088	0.193	0.000	-0.116	-0.165	0.000
5	A	2	THR	0	0.054	-0.055	3.857	-2.139	-1.167	-0.006	-0.562	-0.403	0.003
6	A	2	THR	0	-0.029	0.071	4.694	0.352	0.409	-0.001	-0.019	-0.036	0.000
7	A	3	ALA	0	0.083	-0.070	6.563	0.216	0.216	0.000	0.000	0.000	0.000
8	A	3	ALA	0	-0.062	0.083	9.505	0.061	0.061	0.000	0.000	0.000	0.000
9	A	4	LEU	0	-0.003	-0.126	8.843	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	4	LEU	0	-0.028	0.138	9.756	0.004	0.004	0.000	0.000	0.000	0.000
11	A	5	THR	0	-0.009	-0.107	11.385	0.015	0.015	0.000	0.000	0.000	0.000
12	A	5	THR	0	-0.014	0.101	12.679	0.031	0.031	0.000	0.000	0.000	0.000
13	A	6	LEU	0	0.059	-0.112	14.141	0.021	0.021	0.000	0.000	0.000	0.000
14	A	6	LEU	0	-0.082	0.098	15.363	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	7	PRO	0	0.045	-0.080	16.154	0.032	0.032	0.000	0.000	0.000	0.000
16	A	8	GLU	0	0.122	-0.018	18.492	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	8	GLU	-1	-0.919	-0.825	22.220	0.023	0.023	0.000	0.000	0.000	0.000
18	A	9	ASP	0	0.005	-0.077	21.747	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	9	ASP	-1	-0.923	-0.851	21.781	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	10	ILE	0	0.167	-0.058	21.891	0.002	0.002	0.000	0.000	0.000	0.000
21	A	10	ILE	0	-0.092	0.091	18.787	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	11	ARG	0	-0.009	-0.135	23.153	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	11	ARG	1	0.806	0.997	24.495	0.002	0.002	0.000	0.000	0.000	0.000
24	A	12	GLN	0	-0.017	-0.107	26.076	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	12	GLN	0	-0.171	0.065	26.505	0.003	0.003	0.000	0.000	0.000	0.000
26	A	13	GLN	0	0.124	-0.055	26.684	0.006	0.006	0.000	0.000	0.000	0.000
27	A	13	GLN	0	0.013	0.117	22.526	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	14	GLU	0	0.098	-0.090	27.928	0.002	0.002	0.000	0.000	0.000	0.000
29	A	14	GLU	-1	-1.010	-0.851	31.045	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	15	PRO	0	-0.028	-0.125	29.166	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	16	SER	0	0.057	-0.009	29.055	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	16	SER	0	-0.023	0.077	30.453	0.000	0.000	0.000	0.000	0.000	0.000
33	A	17	ALA	0	0.023	-0.090	26.811	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	17	ALA	0	0.037	0.139	26.410	0.002	0.002	0.000	0.000	0.000	0.000
35	A	18	LEU	0	0.172	-0.059	24.940	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	18	LEU	0	-0.137	0.090	24.143	0.001	0.001	0.000	0.000	0.000	0.000
37	A	19	LEU	0	0.013	-0.115	24.117	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	19	LEU	0	-0.085	0.080	27.006	0.000	0.000	0.000	0.000	0.000	0.000
39	A	20	TYR	0	0.065	-0.096	24.051	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	20	TYR	0	-0.074	0.104	23.106	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	21	THR	0	0.019	-0.066	20.821	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	21	THR	0	-0.017	0.050	19.590	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	22	LEU	0	0.086	-0.062	19.480	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	22	LEU	0	-0.113	0.084	20.273	0.002	0.002	0.000	0.000	0.000	0.000
45	A	23	VAL	0	0.005	-0.103	19.610	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	23	VAL	0	-0.057	0.070	22.590	0.002	0.002	0.000	0.000	0.000	0.000
47	A	24	SER	0	0.027	-0.108	19.095	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	24	SER	0	-0.001	0.090	18.607	0.001	0.001	0.000	0.000	0.000	0.000
49	A	25	ALA	0	0.066	-0.053	15.422	-0.067	-0.067	0.000	0.000	0.000	0.000
50	A	25	ALA	0	-0.050	0.087	15.545	0.009	0.009	0.000	0.000	0.000	0.000
51	A	26	TYR	0	0.052	-0.111	14.928	-0.079	-0.079	0.000	0.000	0.000	0.000
52	A	26	TYR	0	-0.072	0.083	17.276	0.020	0.020	0.000	0.000	0.000	0.000
53	A	27	LEU	0	0.066	-0.090	16.126	-0.060	-0.060	0.000	0.000	0.000	0.000
54	A	27	LEU	0	-0.086	0.111	17.797	0.011	0.011	0.000	0.000	0.000	0.000
55	A	28	GLU	0	0.135	-0.098	13.707	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	28	GLU	-1	-0.928	-0.832	10.961	-0.819	-0.819	0.000	0.000	0.000	0.000
57	A	29	HIS	0	0.097	-0.126	11.219	-0.159	-0.159	0.000	0.000	0.000	0.000
58	A	29	HIS	0	-0.156	0.081	10.207	0.121	0.121	0.000	0.000	0.000	0.000
59	A	30	THR	0	-0.009	-0.077	12.086	-0.155	-0.155	0.000	0.000	0.000	0.000
60	A	30	THR	0	-0.097	0.017	16.400	0.032	0.032	0.000	0.000	0.000	0.000
61	A	31	ALA	0	0.062	-0.095	14.248	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	31	ALA	0	-0.071	0.106	14.442	0.016	0.016	0.000	0.000	0.000	0.000
63	A	32	GLN	0	0.064	-0.113	9.945	0.038	0.038	0.000	0.000	0.000	0.000
64	A	32	GLN	0	-0.080	0.105	7.961	-0.200	-0.200	0.000	0.000	0.000	0.000
65	A	33	THR	0	-0.008	-0.085	8.979	-0.262	-0.262	0.000	0.000	0.000	0.000
66	A	33	THR	0	-0.026	0.103	7.830	0.052	0.052	0.000	0.000	0.000	0.000
67	A	34	GLY	0	-0.047	-0.114	9.820	0.037	0.037	0.000	0.000	0.000	0.000
68	A	35	ASP	0	0.042	0.015	13.319	0.067	0.067	0.000	0.000	0.000	0.000
69	A	35	ASP	-1	-0.842	-0.791	15.365	-0.509	-0.509	0.000	0.000	0.000	0.000
70	A	36	GLU	0	0.222	-0.119	11.156	0.082	0.082	0.000	0.000	0.000	0.000
71	A	36	GLU	-1	-1.033	-0.807	8.985	-1.750	-1.750	0.000	0.000	0.000	0.000
72	A	37	SER	0	-0.047	-0.084	12.334	0.016	0.016	0.000	0.000	0.000	0.000
73	A	37	SER	0	-0.080	0.019	15.862	0.009	0.009	0.000	0.000	0.000	0.000
74	A	38	LEU	0	-0.061	-0.109	15.643	0.054	0.054	0.000	0.000	0.000	0.000
75	A	38	LEU	0	-0.048	0.091	15.376	0.016	0.016	0.000	0.000	0.000	0.000
76	A	39	SER	0	0.034	-0.092	17.503	0.053	0.053	0.000	0.000	0.000	0.000
77	A	39	SER	0	-0.072	0.053	18.718	0.015	0.015	0.000	0.000	0.000	0.000
78	A	40	CYS	0	0.058	-0.084	19.166	0.049	0.049	0.000	0.000	0.000	0.000
79	A	40	CYS	0	-0.167	0.045	19.212	0.012	0.012	0.000	0.000	0.000	0.000
80	A	41	LEU	0	0.048	-0.117	19.351	0.051	0.051	0.000	0.000	0.000	0.000
81	A	41	LEU	0	-0.060	0.092	18.211	0.003	0.003	0.000	0.000	0.000	0.000
82	A	42	SER	0	0.114	-0.040	19.365	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	42	SER	0	-0.039	0.054	22.716	0.001	0.001	0.000	0.000	0.000	0.000
84	A	43	ASP	0	0.154	-0.066	18.339	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	43	ASP	-1	-1.020	-0.851	17.535	-0.473	-0.473	0.000	0.000	0.000	0.000
86	A	44	ASP	0	0.099	-0.133	18.945	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	44	ASP	-1	-0.983	-0.852	22.836	-0.276	-0.276	0.000	0.000	0.000	0.000
88	A	45	GLN	0	0.095	-0.072	21.087	0.014	0.014	0.000	0.000	0.000	0.000
89	A	45	GLN	0	-0.070	0.075	21.193	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	46	HIS	0	0.050	-0.115	16.418	0.025	0.025	0.000	0.000	0.000	0.000
91	A	46	HIS	0	-0.146	0.076	14.170	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	47	THR	0	0.037	-0.082	16.426	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	47	THR	0	-0.060	0.068	18.462	0.000	0.000	0.000	0.000	0.000	0.000
94	A	48	LEU	0	0.083	-0.125	17.985	0.003	0.003	0.000	0.000	0.000	0.000
95	A	48	LEU	0	-0.100	0.114	21.292	0.005	0.005	0.000	0.000	0.000	0.000
96	A	49	THR	0	-0.025	-0.105	17.283	0.044	0.044	0.000	0.000	0.000	0.000
97	A	49	THR	0	-0.035	0.070	15.534	0.005	0.005	0.000	0.000	0.000	0.000
98	A	50	ALA	0	0.099	-0.029	14.629	0.019	0.019	0.000	0.000	0.000	0.000
99	A	50	ALA	0	-0.057	0.075	14.013	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	51	PHE	0	0.103	-0.104	15.357	0.014	0.014	0.000	0.000	0.000	0.000
101	A	51	PHE	0	-0.101	0.075	19.565	0.004	0.004	0.000	0.000	0.000	0.000
102	A	52	CYS	0	0.097	-0.084	18.433	0.028	0.028	0.000	0.000	0.000	0.000
103	A	52	CYS	0	-0.125	0.097	19.635	0.011	0.011	0.000	0.000	0.000	0.000
104	A	53	TYR	0	0.096	-0.054	15.275	0.053	0.053	0.000	0.000	0.000	0.000
105	A	53	TYR	0	-0.080	0.064	11.700	0.003	0.003	0.000	0.000	0.000	0.000
106	A	54	LEU	0	0.069	-0.092	16.170	0.024	0.024	0.000	0.000	0.000	0.000
107	A	54	LEU	0	-0.110	0.048	16.213	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	55	ASP	0	0.000	-0.116	16.897	0.028	0.028	0.000	0.000	0.000	0.000
109	A	55	ASP	-1	-0.833	-0.781	21.477	-0.161	-0.161	0.000	0.000	0.000	0.000
110	A	56	SER	0	0.073	-0.038	20.089	0.027	0.027	0.000	0.000	0.000	0.000
111	A	56	SER	0	-0.062	0.026	19.096	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	57	GLN	0	-0.007	-0.102	17.214	0.026	0.026	0.000	0.000	0.000	0.000
113	A	57	GLN	0	-0.028	0.105	15.395	0.028	0.028	0.000	0.000	0.000	0.000
114	A	58	VAL	0	0.048	-0.077	18.751	0.030	0.030	0.000	0.000	0.000	0.000
115	A	58	VAL	0	-0.094	0.067	17.868	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	59	GLU	0	0.066	-0.137	20.239	0.020	0.020	0.000	0.000	0.000	0.000
117	A	59	GLU	-1	-0.943	-0.832	23.344	-0.112	-0.112	0.000	0.000	0.000	0.000
118	A	60	GLU	0	-0.010	-0.109	22.682	0.014	0.014	0.000	0.000	0.000	0.000
119	A	60	GLU	-1	-1.044	-0.875	22.705	-0.079	-0.079	0.000	0.000	0.000	0.000
120	A	61	GLY	0	0.039	-0.084	21.300	0.016	0.016	0.000	0.000	0.000	0.000
121	A	62	GLY	0	-0.067	-0.036	20.698	0.021	0.021	0.000	0.000	0.000	0.000
122	A	63	PHE	0	0.077	-0.033	17.047	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	63	PHE	0	-0.095	0.084	15.946	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	64	VAL	0	0.130	-0.088	15.648	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	64	VAL	0	-0.097	0.118	16.828	0.002	0.002	0.000	0.000	0.000	0.000
126	A	65	GLN	0	0.081	-0.130	15.592	0.026	0.026	0.000	0.000	0.000	0.000
127	A	65	GLN	0	-0.040	0.124	17.632	0.016	0.016	0.000	0.000	0.000	0.000
128	A	66	LEU	0	0.126	-0.075	14.698	0.000	0.000	0.000	0.000	0.000	0.000
129	A	66	LEU	0	-0.107	0.099	11.862	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	67	ILE	0	0.023	-0.123	11.419	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	67	ILE	0	-0.121	0.078	10.556	0.009	0.009	0.000	0.000	0.000	0.000
132	A	68	ALA	0	0.035	-0.100	10.937	0.021	0.021	0.000	0.000	0.000	0.000
133	A	68	ALA	0	-0.074	0.070	14.641	0.004	0.004	0.000	0.000	0.000	0.000
134	A	69	SER	0	-0.067	-0.096	12.364	0.053	0.053	0.000	0.000	0.000	0.000
135	A	69	SER	0	-0.040	0.060	13.669	0.008	0.008	0.000	0.000	0.000	0.000
136	A	70	GLY	0	0.081	-0.068	9.042	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	71	TYR	0	0.009	-0.035	6.686	0.001	0.001	0.000	0.000	0.000	0.000
138	A	71	TYR	0	-0.037	0.070	7.498	-0.049	-0.049	0.000	0.000	0.000	0.000
139	A	72	GLY	0	0.110	-0.068	7.722	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	73	GLU	0	0.036	-0.029	5.341	0.085	0.100	-0.002	-0.003	-0.011	0.000
141	A	73	GLU	-1	-0.907	-0.818	2.467	-4.432	-2.088	3.112	-3.023	-2.433	-0.031
142	A	74	TYR	0	0.042	-0.120	6.819	0.059	0.059	0.000	0.000	0.000	0.000
143	A	74	TYR	0	-0.043	0.114	3.847	-0.395	-0.136	0.004	-0.086	-0.176	0.000
144	A	75	ILE	0	0.036	-0.102	8.189	0.039	0.039	0.000	0.000	0.000	0.000
145	A	75	ILE	0	-0.069	0.120	10.849	0.013	0.013	0.000	0.000	0.000	0.000
146	A	76	PHE	0	0.045	-0.110	10.438	0.039	0.039	0.000	0.000	0.000	0.000
147	A	76	PHE	0	-0.095	0.084	10.800	0.020	0.020	0.000	0.000	0.000	0.000
148	A	77	ARG	0	-0.014	-0.156	9.090	0.115	0.115	0.000	0.000	0.000	0.000
149	A	77	ARG	1	0.872	1.079	7.377	0.083	0.083	0.000	0.000	0.000	0.000
150	A	78	ASN	0	0.079	-0.019	10.351	0.017	0.017	0.000	0.000	0.000	0.000
151	A	78	ASN	0	-0.029	0.088	8.780	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	79	PRO	0	0.009	-0.111	11.330	0.083	0.083	0.000	0.000	0.000	0.000
153	A	80	LEU	0	0.124	0.002	14.455	0.026	0.026	0.000	0.000	0.000	0.000
154	A	80	LEU	0	-0.004	0.153	14.534	0.001	0.001	0.000	0.000	0.000	0.000
155	A	81	ALA	0	0.112	-0.094	16.036	0.026	0.026	0.000	0.000	0.000	0.000
156	A	81	ALA	0	-0.033	0.111	18.135	0.006	0.006	0.000	0.000	0.000	0.000
157	A	82	ASP	0	0.018	-0.133	18.290	0.030	0.030	0.000	0.000	0.000	0.000
158	A	82	ASP	-1	-0.978	-0.846	18.787	-0.243	-0.243	0.000	0.000	0.000	0.000
159	A	83	SER	0	0.025	-0.140	18.759	0.037	0.037	0.000	0.000	0.000	0.000
160	A	83	SER	0	-0.026	0.109	17.740	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	84	LEU	0	0.104	-0.091	20.243	0.013	0.013	0.000	0.000	0.000	0.000
162	A	84	LEU	0	-0.024	0.129	19.573	0.007	0.007	0.000	0.000	0.000	0.000
163	A	85	ARG	0	0.059	-0.098	22.165	0.022	0.022	0.000	0.000	0.000	0.000
164	A	85	ARG	1	0.741	0.977	20.946	0.178	0.178	0.000	0.000	0.000	0.000
165	A	86	ARG	0	-0.065	-0.187	23.710	0.027	0.027	0.000	0.000	0.000	0.000
166	A	86	ARG	1	0.943	1.109	23.054	0.234	0.234	0.000	0.000	0.000	0.000
167	A	87	TRP	0	0.081	-0.096	25.077	0.012	0.012	0.000	0.000	0.000	0.000
168	A	87	TRP	0	-0.029	0.148	22.131	0.004	0.004	0.000	0.000	0.000	0.000
169	A	88	LYS	0	-0.121	-0.188	26.731	0.007	0.007	0.000	0.000	0.000	0.000
170	A	88	LYS	1	0.830	1.071	28.478	0.156	0.156	0.000	0.000	0.000	0.000
171	A	89	ILE	0	0.186	-0.078	25.874	0.018	0.018	0.000	0.000	0.000	0.000
172	A	89	ILE	0	-0.054	0.165	24.509	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	90	LYS	0	0.041	-0.145	25.303	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	90	LYS	1	0.777	1.032	26.567	0.149	0.149	0.000	0.000	0.000	0.000
175	A	91	ALA	0	0.097	-0.114	25.732	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	91	ALA	0	-0.046	0.155	27.519	0.002	0.002	0.000	0.000	0.000	0.000
177	A	92	VAL	0	0.098	-0.102	22.949	0.012	0.012	0.000	0.000	0.000	0.000
178	A	92	VAL	0	-0.027	0.149	20.862	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	93	PRO	0	-0.043	-0.120	20.664	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	94	LYS	0	0.118	0.031	21.103	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	94	LYS	1	0.798	1.015	25.158	0.090	0.090	0.000	0.000	0.000	0.000
182	A	95	VAL	0	0.068	-0.115	22.193	0.012	0.012	0.000	0.000	0.000	0.000
183	A	95	VAL	0	-0.065	0.140	20.783	0.000	0.000	0.000	0.000	0.000	0.000
184	A	96	LEU	0	0.047	-0.098	18.024	0.022	0.022	0.000	0.000	0.000	0.000
185	A	96	LEU	0	-0.051	0.110	16.115	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	97	ASP	0	0.168	-0.080	17.471	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	97	ASP	-1	-0.973	-0.816	19.415	-0.165	-0.165	0.000	0.000	0.000	0.000
188	A	98	LYS	0	-0.038	-0.141	19.030	0.012	0.012	0.000	0.000	0.000	0.000
189	A	98	LYS	1	0.861	1.059	21.798	0.047	0.047	0.000	0.000	0.000	0.000
190	A	99	ALA	0	0.069	-0.098	17.745	0.028	0.028	0.000	0.000	0.000	0.000
191	A	99	ALA	0	-0.034	0.122	16.962	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	100	LYS	0	0.126	-0.082	14.444	0.022	0.022	0.000	0.000	0.000	0.000
193	A	100	LYS	1	0.814	1.041	12.212	0.248	0.248	0.000	0.000	0.000	0.000
194	A	101	ALA	0	0.070	-0.112	14.634	0.021	0.021	0.000	0.000	0.000	0.000
195	A	101	ALA	0	-0.101	0.102	18.785	0.001	0.001	0.000	0.000	0.000	0.000
196	A	102	LEU	0	0.069	-0.112	16.518	0.037	0.037	0.000	0.000	0.000	0.000
197	A	102	LEU	0	-0.077	0.114	17.622	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	103	TYR	0	0.074	-0.106	12.583	0.059	0.059	0.000	0.000	0.000	0.000
199	A	103	TYR	0	-0.124	0.031	7.159	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	104	GLU	0	0.029	-0.087	11.981	0.069	0.069	0.000	0.000	0.000	0.000
201	A	104	GLU	-1	-1.010	-0.880	11.196	0.014	0.014	0.000	0.000	0.000	0.000
202	A	105	GLN	0	0.052	-0.093	12.849	0.075	0.075	0.000	0.000	0.000	0.000
203	A	105	GLN	0	-0.183	0.068	16.639	-0.025	-0.025	0.000	0.000	0.000	0.000
204	A	106	HIS	0	0.013	-0.198	14.244	0.060	0.060	0.000	0.000	0.000	0.000
205	A	106	HIS	0	-0.058	0.119	15.311	0.022	0.022	0.000	0.000	0.000	0.000
206	A	107	GLY	0	0.068	-0.041	10.513	0.023	0.023	0.000	0.000	0.000	0.000
207	A	108	LYS	0	0.171	0.060	8.172	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	108	LYS	1	0.857	1.045	5.825	-1.534	-1.534	0.000	0.000	0.000	0.000
209	A	109	THR	0	-0.027	-0.082	9.057	0.115	0.115	0.000	0.000	0.000	0.000
210	A	109	THR	0	-0.018	0.043	13.769	0.018	0.018	0.000	0.000	0.000	0.000
211	A	110	ILE	0	0.123	-0.059	12.360	0.034	0.034	0.000	0.000	0.000	0.000
212	A	110	ILE	0	-0.046	0.107	12.529	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	111	GLU	0	0.075	-0.100	8.295	-0.081	-0.081	0.000	0.000	0.000	0.000
214	A	111	GLU	-1	-0.902	-0.800	6.132	0.428	0.428	0.000	0.000	0.000	0.000
215	A	112	THR	0	0.056	-0.046	9.792	0.025	0.025	0.000	0.000	0.000	0.000
216	A	112	THR	0	-0.108	0.005	9.511	0.076	0.076	0.000	0.000	0.000	0.000
217	A	113	LEU	0	0.055	-0.081	10.819	0.000	0.000	0.000	0.000	0.000	0.000
218	A	113	LEU	0	-0.114	0.064	14.702	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	114	ALA	0	0.043	-0.090	13.160	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	114	ALA	0	-0.006	0.097	12.278	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	115	ASP	0	0.007	-0.122	11.322	-0.100	-0.100	0.000	0.000	0.000	0.000
222	A	115	ASP	-1	-1.025	-0.857	10.420	0.730	0.730	0.000	0.000	0.000	0.000
223	A	116	GLY	0	-0.093	-0.126	12.551	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	117	GLY	0	-0.037	-0.028	15.571	-0.034	-0.034	0.000	0.000	0.000	0.000
225	A	118	ALA	0	0.043	-0.004	17.045	-0.035	-0.035	0.000	0.000	0.000	0.000
226	A	118	ALA	0	-0.071	0.088	17.074	0.002	0.002	0.000	0.000	0.000	0.000
227	A	119	ASP	0	0.049	-0.114	18.128	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	119	ASP	-1	-0.916	-0.817	21.954	0.092	0.092	0.000	0.000	0.000	0.000
229	A	120	ILE	0	0.041	-0.117	19.542	0.018	0.018	0.000	0.000	0.000	0.000
230	A	120	ILE	0	-0.007	0.135	17.404	0.002	0.002	0.000	0.000	0.000	0.000
231	A	121	PRO	0	0.018	-0.100	20.469	0.001	0.001	0.000	0.000	0.000	0.000
232	A	122	SER	0	0.074	0.006	22.879	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	122	SER	0	-0.089	0.070	22.053	0.002	0.002	0.000	0.000	0.000	0.000
234	A	123	LEU	0	0.049	-0.116	18.445	0.011	0.011	0.000	0.000	0.000	0.000
235	A	123	LEU	0	-0.049	0.105	15.845	0.002	0.002	0.000	0.000	0.000	0.000
236	A	124	ARG	0	0.052	-0.096	19.717	0.008	0.008	0.000	0.000	0.000	0.000
237	A	124	ARG	1	0.852	1.052	20.979	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	125	LYS	0	0.138	-0.047	21.848	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	125	LYS	1	0.806	1.035	24.587	-0.077	-0.077	0.000	0.000	0.000	0.000
240	A	126	GLN	0	0.039	-0.102	21.314	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	126	GLN	0	-0.125	0.064	19.948	0.003	0.003	0.000	0.000	0.000	0.000
242	A	127	PHE	0	0.039	-0.078	19.122	0.009	0.009	0.000	0.000	0.000	0.000
243	A	127	PHE	0	-0.147	0.062	17.078	0.014	0.014	0.000	0.000	0.000	0.000
244	A	128	PRO	0	0.105	-0.085	20.619	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	129	GLU	0	0.036	-0.049	22.190	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	129	GLU	-1	-0.865	-0.800	20.514	0.099	0.099	0.000	0.000	0.000	0.000
247	A	130	PHE	0	0.006	-0.115	20.129	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	130	PHE	0	-0.098	0.094	15.533	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	131	GLU	0	0.118	-0.115	21.299	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	131	GLU	-1	-1.020	-0.834	24.190	0.023	0.023	0.000	0.000	0.000	0.000
251	A	132	GLU	0	0.135	-0.114	24.541	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	132	GLU	-1	-1.044	-0.849	25.279	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	133	TRP	0	-0.024	-0.115	21.952	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	133	TRP	0	-0.056	0.084	21.292	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	134	ASP	0	0.142	-0.110	22.582	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	134	ASP	-1	-0.846	-0.776	21.202	-0.041	-0.041	0.000	0.000	0.000	0.000
257	A	135	GLY	0	-0.017	-0.084	23.389	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	136	ALA	0	0.261	-0.012	26.165	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	136	ALA	0	-0.168	0.133	25.162	0.000	0.000	0.000	0.000	0.000	0.000
260	A	137	TYR	0	-0.025	-0.136	22.912	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	137	TYR	0	-0.140	0.022	21.169	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	138	TYR	0	0.139	-0.050	24.229	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	138	TYR	0	-0.143	0.088	26.830	0.003	0.003	0.000	0.000	0.000	0.000
264	A	139	GLU	0	0.078	-0.122	26.863	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	139	GLU	-1	-1.031	-0.881	29.371	-0.051	-0.051	0.000	0.000	0.000	0.000
266	A	140	ALA	0	0.047	-0.100	26.185	0.002	0.002	0.000	0.000	0.000	0.000
267	A	140	ALA	0	-0.119	0.064	25.406	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	141	ALA	0	0.037	-0.170	25.969	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	141	ALA	0	0.019	0.188	24.940	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	142	GLU	0	0.077	-0.127	26.758	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	142	GLU	-1	-0.975	-0.819	30.318	-0.066	-0.066	0.000	0.000	0.000	0.000
272	A	143	GLN	0	0.051	-0.111	30.083	0.002	0.002	0.000	0.000	0.000	0.000
273	A	143	GLN	0	-0.181	0.065	30.135	0.007	0.007	0.000	0.000	0.000	0.000
274	A	144	ASP	0	0.028	-0.110	26.949	0.002	0.002	0.000	0.000	0.000	0.000
275	A	144	ASP	-1	-0.880	-0.834	26.247	-0.135	-0.135	0.000	0.000	0.000	0.000
276	A	145	LEU	0	0.128	-0.110	27.095	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	145	LEU	0	-0.071	0.132	25.127	0.000	0.000	0.000	0.000	0.000	0.000
278	A	146	PRO	0	-0.041	-0.122	28.014	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	147	LEU	0	0.088	0.031	30.339	0.001	0.001	0.000	0.000	0.000	0.000
280	A	147	LEU	0	-0.086	0.087	29.420	0.000	0.000	0.000	0.000	0.000	0.000
281	A	148	LEU	0	0.132	-0.114	26.483	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	148	LEU	0	-0.097	0.116	23.818	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	149	ALA	0	0.111	-0.146	27.684	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	149	ALA	0	-0.092	0.144	30.309	0.002	0.002	0.000	0.000	0.000	0.000
285	A	150	GLU	0	0.083	-0.119	30.115	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	150	GLU	-1	-1.046	-0.851	32.342	-0.108	-0.108	0.000	0.000	0.000	0.000
287	A	151	HIS	0	0.082	-0.113	28.962	0.006	0.006	0.000	0.000	0.000	0.000
288	A	151	HIS	0	-0.086	0.096	26.622	0.009	0.009	0.000	0.000	0.000	0.000
289	A	152	ILE	0	0.105	-0.099	28.978	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	152	ILE	0	-0.089	0.104	25.903	0.000	0.000	0.000	0.000	0.000	0.000
291	A	153	GLN	0	0.041	-0.138	29.579	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	153	GLN	0	-0.115	0.086	33.082	0.000	0.000	0.000	0.000	0.000	0.000
293	A	154	SER	0	-0.024	-0.095	32.876	0.005	0.005	0.000	0.000	0.000	0.000
294	A	154	SER	0	-0.056	0.066	32.962	0.003	0.003	0.000	0.000	0.000	0.000
295	A	155	ASN	0	0.010	-0.051	30.484	0.007	0.007	0.000	0.000	0.000	0.000
296	A	155	ASN	0	-0.176	0.023	29.803	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	156	TRP	0	0.175	-0.080	30.358	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	156	TRP	0	-0.111	0.109	30.717	0.000	0.000	0.000	0.000	0.000	0.000
299	A	157	GLU	0	0.041	-0.109	30.900	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	157	GLU	-1	-0.956	-0.856	32.294	-0.144	-0.144	0.000	0.000	0.000	0.000
301	A	158	THR	0	0.005	-0.104	27.939	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	158	THR	0	-0.054	0.069	25.916	0.004	0.004	0.000	0.000	0.000	0.000
303	A	159	PHE	0	0.017	-0.113	26.423	-0.021	-0.021	0.000	0.000	0.000	0.000
304	A	159	PHE	0	-0.093	0.087	23.654	0.000	0.000	0.000	0.000	0.000	0.000
305	A	160	ALA	0	0.141	-0.060	27.478	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	160	ALA	0	-0.064	0.067	31.675	0.003	0.003	0.000	0.000	0.000	0.000
307	A	161	HIS	0	0.033	-0.097	29.401	0.007	0.007	0.000	0.000	0.000	0.000
308	A	161	HIS	0	-0.120	0.086	28.487	0.009	0.009	0.000	0.000	0.000	0.000
309	A	162	ILE	0	0.049	-0.104	26.226	-0.017	-0.017	0.000	0.000	0.000	0.000
310	A	162	ILE	0	-0.066	0.116	25.003	0.000	0.000	0.000	0.000	0.000	0.000
311	A	163	GLY	0	0.000	-0.095	25.544	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)