FMO DATABASE

FMODB ID: RYG78

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1673973.426905
FMO2-HF: Nuclear repulsion	1609707.673919
FMO2-HF: Total energy	-64265.752986
FMO2-MP2: Total energy	-64454.723984

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.
-11.319	-10.248	11.476	-6.479	-6.069	-0.063

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 : 0.074 / q_NPA : 0.019

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	-0.080	0.137	3.629	-0.293	0.085	0.002	-0.161	-0.219	0.000
5	A	2	THR	0	0.068	-0.037	3.839	-1.697	-0.610	-0.007	-0.550	-0.530	0.003
6	A	2	THR	0	-0.052	0.052	4.920	0.216	0.263	-0.001	-0.012	-0.034	0.000
7	A	3	ALA	0	0.128	-0.068	6.350	0.086	0.086	0.000	0.000	0.000	0.000
8	A	3	ALA	0	-0.071	0.085	9.617	0.043	0.043	0.000	0.000	0.000	0.000
9	A	4	LEU	0	0.005	-0.129	8.508	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	4	LEU	0	-0.049	0.127	9.464	0.005	0.005	0.000	0.000	0.000	0.000
11	A	5	THR	0	-0.045	-0.087	11.198	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	5	THR	0	-0.025	0.072	12.561	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	6	LEU	0	0.146	-0.079	13.734	0.043	0.043	0.000	0.000	0.000	0.000
14	A	6	LEU	0	-0.081	0.096	15.341	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	7	PRO	0	0.021	-0.093	15.291	0.012	0.012	0.000	0.000	0.000	0.000
16	A	8	GLU	0	0.137	0.019	18.027	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	8	GLU	-1	-0.942	-0.814	21.967	0.074	0.074	0.000	0.000	0.000	0.000
18	A	9	ASP	0	0.064	-0.101	21.607	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	9	ASP	-1	-0.923	-0.837	21.417	0.071	0.071	0.000	0.000	0.000	0.000
20	A	10	ILE	0	0.114	-0.065	21.206	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	10	ILE	0	-0.086	0.099	18.065	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	11	ARG	0	0.020	-0.142	22.458	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	11	ARG	1	0.753	0.967	24.132	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	12	GLN	0	-0.025	-0.092	25.558	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	12	GLN	0	-0.117	0.069	25.941	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	13	GLN	0	0.143	-0.070	25.998	0.003	0.003	0.000	0.000	0.000	0.000
27	A	13	GLN	0	-0.017	0.139	21.778	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	14	GLU	0	0.096	-0.092	27.220	0.000	0.000	0.000	0.000	0.000	0.000
29	A	14	GLU	-1	-1.000	-0.850	30.400	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	15	PRO	0	-0.018	-0.120	28.705	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	16	SER	0	0.011	0.009	28.489	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	16	SER	0	-0.041	0.049	30.105	0.001	0.001	0.000	0.000	0.000	0.000
33	A	17	ALA	0	0.099	-0.089	26.115	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	17	ALA	0	-0.015	0.153	25.917	0.002	0.002	0.000	0.000	0.000	0.000
35	A	18	LEU	0	0.202	-0.056	24.321	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	18	LEU	0	-0.170	0.083	23.774	0.000	0.000	0.000	0.000	0.000	0.000
37	A	19	LEU	0	0.041	-0.105	23.537	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	19	LEU	0	-0.109	0.072	26.244	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	20	TYR	0	0.077	-0.108	23.417	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	20	TYR	0	-0.109	0.068	22.324	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	21	THR	0	0.056	-0.070	20.013	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	21	THR	0	-0.030	0.065	19.033	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	22	LEU	0	0.087	-0.079	18.812	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	22	LEU	0	-0.133	0.077	20.249	0.002	0.002	0.000	0.000	0.000	0.000
45	A	23	VAL	0	0.034	-0.112	19.018	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	23	VAL	0	-0.080	0.080	21.897	0.000	0.000	0.000	0.000	0.000	0.000
47	A	24	SER	0	0.016	-0.112	18.302	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	24	SER	0	-0.025	0.082	17.755	0.000	0.000	0.000	0.000	0.000	0.000
49	A	25	ALA	0	0.112	-0.067	14.708	-0.059	-0.059	0.000	0.000	0.000	0.000
50	A	25	ALA	0	-0.079	0.109	15.092	0.010	0.010	0.000	0.000	0.000	0.000
51	A	26	TYR	0	0.037	-0.108	14.374	-0.065	-0.065	0.000	0.000	0.000	0.000
52	A	26	TYR	0	-0.088	0.070	17.150	0.013	0.013	0.000	0.000	0.000	0.000
53	A	27	LEU	0	0.114	-0.075	15.840	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	27	LEU	0	-0.094	0.107	17.478	0.008	0.008	0.000	0.000	0.000	0.000
55	A	28	GLU	0	0.116	-0.087	13.176	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	28	GLU	-1	-0.874	-0.805	10.471	-0.640	-0.640	0.000	0.000	0.000	0.000
57	A	29	HIS	0	0.080	-0.089	10.798	-0.135	-0.135	0.000	0.000	0.000	0.000
58	A	29	HIS	0	-0.148	0.053	10.118	0.102	0.102	0.000	0.000	0.000	0.000
59	A	30	THR	0	0.009	-0.100	11.649	-0.123	-0.123	0.000	0.000	0.000	0.000
60	A	30	THR	0	-0.091	0.019	15.914	0.022	0.022	0.000	0.000	0.000	0.000
61	A	31	ALA	0	0.075	-0.083	13.660	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	31	ALA	0	-0.096	0.101	13.429	0.013	0.013	0.000	0.000	0.000	0.000
63	A	32	GLN	0	0.069	-0.129	9.019	0.012	0.012	0.000	0.000	0.000	0.000
64	A	32	GLN	0	-0.127	0.076	7.250	-0.083	-0.083	0.000	0.000	0.000	0.000
65	A	33	THR	0	-0.066	-0.075	8.738	-0.262	-0.262	0.000	0.000	0.000	0.000
66	A	33	THR	0	-0.053	0.046	8.311	-0.099	-0.099	0.000	0.000	0.000	0.000
67	A	34	GLY	0	0.011	-0.100	9.739	0.026	0.026	0.000	0.000	0.000	0.000
68	A	35	ASP	0	0.057	0.040	13.217	0.058	0.058	0.000	0.000	0.000	0.000
69	A	35	ASP	-1	-0.809	-0.765	15.409	-0.430	-0.430	0.000	0.000	0.000	0.000
70	A	36	GLU	0	0.181	-0.100	11.324	0.092	0.092	0.000	0.000	0.000	0.000
71	A	36	GLU	-1	-1.012	-0.842	9.146	-1.518	-1.518	0.000	0.000	0.000	0.000
72	A	37	SER	0	-0.054	-0.103	12.556	0.013	0.013	0.000	0.000	0.000	0.000
73	A	37	SER	0	-0.097	0.023	16.295	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	38	LEU	0	-0.037	-0.105	15.762	0.052	0.052	0.000	0.000	0.000	0.000
75	A	38	LEU	0	-0.098	0.084	14.645	0.016	0.016	0.000	0.000	0.000	0.000
76	A	39	SER	0	0.071	-0.073	17.513	0.047	0.047	0.000	0.000	0.000	0.000
77	A	39	SER	0	-0.103	0.026	18.669	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	40	CYS	0	0.113	-0.113	19.297	0.043	0.043	0.000	0.000	0.000	0.000
79	A	40	CYS	0	-0.145	0.071	19.111	0.005	0.005	0.000	0.000	0.000	0.000
80	A	41	LEU	0	0.022	-0.113	19.312	0.042	0.042	0.000	0.000	0.000	0.000
81	A	41	LEU	0	-0.061	0.096	17.733	0.002	0.002	0.000	0.000	0.000	0.000
82	A	42	SER	0	0.106	-0.023	19.209	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	42	SER	0	-0.035	0.041	22.150	0.002	0.002	0.000	0.000	0.000	0.000
84	A	43	ASP	0	0.114	-0.083	17.555	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	43	ASP	-1	-0.983	-0.853	16.692	-0.401	-0.401	0.000	0.000	0.000	0.000
86	A	44	ASP	0	0.074	-0.094	18.126	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	44	ASP	-1	-0.904	-0.820	22.387	-0.218	-0.218	0.000	0.000	0.000	0.000
88	A	45	GLN	0	0.129	-0.100	20.222	0.014	0.014	0.000	0.000	0.000	0.000
89	A	45	GLN	0	-0.102	0.076	20.439	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	46	HIS	0	0.096	-0.088	15.598	0.025	0.025	0.000	0.000	0.000	0.000
91	A	46	HIS	0	-0.137	0.086	13.958	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	47	THR	0	0.024	-0.074	15.587	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	47	THR	0	-0.071	0.050	17.450	0.002	0.002	0.000	0.000	0.000	0.000
94	A	48	LEU	0	0.120	-0.087	17.032	0.010	0.010	0.000	0.000	0.000	0.000
95	A	48	LEU	0	-0.119	0.095	20.473	0.004	0.004	0.000	0.000	0.000	0.000
96	A	49	THR	0	-0.025	-0.113	16.535	0.038	0.038	0.000	0.000	0.000	0.000
97	A	49	THR	0	-0.069	0.070	15.068	0.005	0.005	0.000	0.000	0.000	0.000
98	A	50	ALA	0	0.178	-0.060	13.790	0.029	0.029	0.000	0.000	0.000	0.000
99	A	50	ALA	0	-0.103	0.101	13.151	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	51	PHE	0	0.067	-0.091	14.516	0.020	0.020	0.000	0.000	0.000	0.000
101	A	51	PHE	0	-0.108	0.065	18.759	0.004	0.004	0.000	0.000	0.000	0.000
102	A	52	CYS	0	0.140	-0.095	17.762	0.027	0.027	0.000	0.000	0.000	0.000
103	A	52	CYS	0	-0.124	0.102	19.004	0.001	0.001	0.000	0.000	0.000	0.000
104	A	53	TYR	0	0.080	-0.052	14.589	0.043	0.043	0.000	0.000	0.000	0.000
105	A	53	TYR	0	-0.080	0.060	11.341	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	54	LEU	0	0.107	-0.083	15.685	0.030	0.030	0.000	0.000	0.000	0.000
107	A	54	LEU	0	-0.146	0.062	15.346	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	55	ASP	0	0.095	-0.101	16.348	0.030	0.030	0.000	0.000	0.000	0.000
109	A	55	ASP	-1	-0.906	-0.770	20.653	-0.104	-0.104	0.000	0.000	0.000	0.000
110	A	56	SER	0	0.068	-0.093	19.747	0.023	0.023	0.000	0.000	0.000	0.000
111	A	56	SER	0	-0.050	0.049	18.804	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	57	GLN	0	-0.001	-0.108	16.821	0.020	0.020	0.000	0.000	0.000	0.000
113	A	57	GLN	0	-0.051	0.105	14.978	0.032	0.032	0.000	0.000	0.000	0.000
114	A	58	VAL	0	0.062	-0.088	18.332	0.027	0.027	0.000	0.000	0.000	0.000
115	A	58	VAL	0	-0.102	0.085	17.615	0.000	0.000	0.000	0.000	0.000	0.000
116	A	59	GLU	0	0.095	-0.109	19.889	0.019	0.019	0.000	0.000	0.000	0.000
117	A	59	GLU	-1	-0.960	-0.846	23.272	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	60	GLU	0	0.042	-0.111	22.445	0.009	0.009	0.000	0.000	0.000	0.000
119	A	60	GLU	-1	-1.005	-0.865	22.256	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	61	GLY	0	0.006	-0.095	20.977	0.013	0.013	0.000	0.000	0.000	0.000
121	A	62	GLY	0	-0.036	-0.023	19.937	0.025	0.025	0.000	0.000	0.000	0.000
122	A	63	PHE	0	0.052	-0.010	16.100	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	63	PHE	0	-0.088	0.076	15.319	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	64	VAL	0	0.095	-0.095	14.706	0.010	0.010	0.000	0.000	0.000	0.000
125	A	64	VAL	0	-0.069	0.105	16.715	0.002	0.002	0.000	0.000	0.000	0.000
126	A	65	GLN	0	0.090	-0.110	15.097	0.046	0.046	0.000	0.000	0.000	0.000
127	A	65	GLN	0	-0.074	0.107	17.319	0.008	0.008	0.000	0.000	0.000	0.000
128	A	66	LEU	0	0.159	-0.045	14.066	0.010	0.010	0.000	0.000	0.000	0.000
129	A	66	LEU	0	-0.133	0.086	11.499	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	67	ILE	0	0.026	-0.105	10.429	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	67	ILE	0	-0.101	0.069	9.540	0.010	0.010	0.000	0.000	0.000	0.000
132	A	68	ALA	0	0.079	-0.110	10.183	0.089	0.089	0.000	0.000	0.000	0.000
133	A	68	ALA	0	-0.082	0.089	14.225	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	69	SER	0	-0.074	-0.126	12.328	0.065	0.065	0.000	0.000	0.000	0.000
135	A	69	SER	0	-0.019	0.073	13.238	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	70	GLY	0	0.044	-0.068	8.516	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	71	TYR	0	0.002	-0.041	6.196	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	71	TYR	0	-0.020	0.115	6.806	0.003	0.003	0.000	0.000	0.000	0.000
139	A	72	GLY	0	0.082	-0.083	7.272	-0.048	-0.048	0.000	0.000	0.000	0.000
140	A	73	GLU	0	0.062	-0.011	4.999	0.055	0.086	-0.002	-0.010	-0.020	0.000
141	A	73	GLU	-1	-0.864	-0.782	2.051	-4.808	-6.155	10.855	-5.154	-4.354	-0.060
142	A	74	TYR	0	0.069	-0.098	6.440	0.035	0.035	0.000	0.000	0.000	0.000
143	A	74	TYR	0	-0.076	0.092	2.817	-1.004	-0.171	0.630	-0.589	-0.875	-0.006
144	A	75	ILE	0	0.034	-0.106	7.482	0.030	0.030	0.000	0.000	0.000	0.000
145	A	75	ILE	0	-0.086	0.109	10.353	0.006	0.006	0.000	0.000	0.000	0.000
146	A	76	PHE	0	0.095	-0.093	9.886	0.031	0.031	0.000	0.000	0.000	0.000
147	A	76	PHE	0	-0.098	0.099	10.286	0.017	0.017	0.000	0.000	0.000	0.000
148	A	77	ARG	0	0.015	-0.085	9.041	0.107	0.107	0.000	0.000	0.000	0.000
149	A	77	ARG	1	0.808	0.989	5.404	-0.082	-0.082	0.000	0.000	0.000	0.000
150	A	78	ASN	0	0.094	-0.059	9.764	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	78	ASN	0	-0.041	0.088	8.408	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	79	PRO	0	0.010	-0.094	10.994	0.074	0.074	0.000	0.000	0.000	0.000
153	A	80	LEU	0	0.104	0.000	13.878	0.032	0.032	0.000	0.000	0.000	0.000
154	A	80	LEU	0	-0.044	0.137	13.642	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	81	ALA	0	0.145	-0.103	15.450	0.020	0.020	0.000	0.000	0.000	0.000
156	A	81	ALA	0	-0.046	0.120	17.429	0.005	0.005	0.000	0.000	0.000	0.000
157	A	82	ASP	0	0.023	-0.117	17.851	0.030	0.030	0.000	0.000	0.000	0.000
158	A	82	ASP	-1	-0.950	-0.824	18.020	-0.196	-0.196	0.000	0.000	0.000	0.000
159	A	83	SER	0	0.002	-0.132	18.429	0.029	0.029	0.000	0.000	0.000	0.000
160	A	83	SER	0	0.011	0.104	17.898	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	84	LEU	0	0.125	-0.070	19.601	0.012	0.012	0.000	0.000	0.000	0.000
162	A	84	LEU	0	-0.076	0.109	18.616	0.006	0.006	0.000	0.000	0.000	0.000
163	A	85	ARG	0	0.107	-0.087	21.543	0.016	0.016	0.000	0.000	0.000	0.000
164	A	85	ARG	1	0.675	0.931	20.163	0.130	0.130	0.000	0.000	0.000	0.000
165	A	86	ARG	0	-0.007	-0.124	23.103	0.021	0.021	0.000	0.000	0.000	0.000
166	A	86	ARG	1	0.876	1.063	21.699	0.209	0.209	0.000	0.000	0.000	0.000
167	A	87	TRP	0	0.037	-0.103	24.156	0.013	0.013	0.000	0.000	0.000	0.000
168	A	87	TRP	0	-0.069	0.100	20.795	0.005	0.005	0.000	0.000	0.000	0.000
169	A	88	LYS	0	-0.015	-0.142	25.897	0.006	0.006	0.000	0.000	0.000	0.000
170	A	88	LYS	1	0.900	1.089	28.617	0.120	0.120	0.000	0.000	0.000	0.000
171	A	89	ILE	0	0.200	-0.069	25.190	0.015	0.015	0.000	0.000	0.000	0.000
172	A	89	ILE	0	-0.064	0.154	23.539	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	90	LYS	0	0.019	-0.126	25.507	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	90	LYS	1	0.662	0.944	26.181	0.113	0.113	0.000	0.000	0.000	0.000
175	A	91	ALA	0	0.071	-0.099	25.394	0.001	0.001	0.000	0.000	0.000	0.000
176	A	91	ALA	0	-0.041	0.145	27.088	0.001	0.001	0.000	0.000	0.000	0.000
177	A	92	VAL	0	0.055	-0.116	22.413	0.012	0.012	0.000	0.000	0.000	0.000
178	A	92	VAL	0	-0.029	0.145	20.328	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	93	PRO	0	-0.024	-0.130	20.301	0.000	0.000	0.000	0.000	0.000	0.000
180	A	94	LYS	0	0.149	0.068	20.799	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	94	LYS	1	0.786	1.002	24.952	0.049	0.049	0.000	0.000	0.000	0.000
182	A	95	VAL	0	0.059	-0.109	21.833	0.013	0.013	0.000	0.000	0.000	0.000
183	A	95	VAL	0	-0.094	0.125	20.341	0.001	0.001	0.000	0.000	0.000	0.000
184	A	96	LEU	0	0.065	-0.110	17.696	0.026	0.026	0.000	0.000	0.000	0.000
185	A	96	LEU	0	-0.062	0.113	15.487	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	97	ASP	0	0.120	-0.083	17.063	0.001	0.001	0.000	0.000	0.000	0.000
187	A	97	ASP	-1	-0.949	-0.832	20.176	-0.095	-0.095	0.000	0.000	0.000	0.000
188	A	98	LYS	0	-0.001	-0.109	18.367	0.012	0.012	0.000	0.000	0.000	0.000
189	A	98	LYS	1	0.808	1.029	21.238	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	99	ALA	0	0.130	-0.088	17.233	0.031	0.031	0.000	0.000	0.000	0.000
191	A	99	ALA	0	-0.063	0.119	16.526	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	100	LYS	0	0.153	-0.077	13.663	0.036	0.036	0.000	0.000	0.000	0.000
193	A	100	LYS	1	0.695	0.969	12.423	0.147	0.147	0.000	0.000	0.000	0.000
194	A	101	ALA	0	0.076	-0.103	13.967	0.035	0.035	0.000	0.000	0.000	0.000
195	A	101	ALA	0	-0.112	0.089	18.085	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	102	LEU	0	0.051	-0.120	15.914	0.035	0.035	0.000	0.000	0.000	0.000
197	A	102	LEU	0	-0.090	0.108	16.786	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	103	TYR	0	0.057	-0.104	11.903	0.070	0.070	0.000	0.000	0.000	0.000
199	A	103	TYR	0	-0.115	0.064	6.103	-0.083	-0.083	0.000	0.000	0.000	0.000
200	A	104	GLU	0	0.049	-0.102	11.083	0.099	0.099	0.000	0.000	0.000	0.000
201	A	104	GLU	-1	-0.880	-0.799	10.308	0.030	0.030	0.000	0.000	0.000	0.000
202	A	105	GLN	0	0.063	-0.083	12.145	0.080	0.080	0.000	0.000	0.000	0.000
203	A	105	GLN	0	-0.137	0.066	16.046	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	106	HIS	0	-0.016	-0.143	13.886	0.063	0.063	0.000	0.000	0.000	0.000
205	A	106	HIS	0	-0.092	0.075	14.894	0.027	0.027	0.000	0.000	0.000	0.000
206	A	107	GLY	0	0.066	-0.077	9.864	0.039	0.039	0.000	0.000	0.000	0.000
207	A	108	LYS	0	0.127	0.017	8.064	0.062	0.062	0.000	0.000	0.000	0.000
208	A	108	LYS	1	0.788	1.037	4.528	-3.718	-3.676	-0.001	-0.003	-0.037	0.000
209	A	109	THR	0	-0.019	-0.061	8.996	0.174	0.174	0.000	0.000	0.000	0.000
210	A	109	THR	0	-0.025	0.048	13.764	0.015	0.015	0.000	0.000	0.000	0.000
211	A	110	ILE	0	0.146	-0.054	12.266	0.026	0.026	0.000	0.000	0.000	0.000
212	A	110	ILE	0	-0.057	0.092	12.014	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	111	GLU	0	0.085	-0.104	8.062	-0.160	-0.160	0.000	0.000	0.000	0.000
214	A	111	GLU	-1	-0.881	-0.788	5.550	1.572	1.572	0.000	0.000	0.000	0.000
215	A	112	THR	0	0.067	-0.053	9.529	0.005	0.005	0.000	0.000	0.000	0.000
216	A	112	THR	0	-0.108	0.010	9.979	0.094	0.094	0.000	0.000	0.000	0.000
217	A	113	LEU	0	0.030	-0.092	11.099	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	113	LEU	0	-0.111	0.066	14.732	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	114	ALA	0	0.082	-0.080	13.037	-0.054	-0.054	0.000	0.000	0.000	0.000
220	A	114	ALA	0	-0.037	0.115	12.071	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	115	ASP	0	0.021	-0.117	11.475	-0.136	-0.136	0.000	0.000	0.000	0.000
222	A	115	ASP	-1	-1.028	-0.856	10.594	0.896	0.896	0.000	0.000	0.000	0.000
223	A	116	GLY	0	-0.081	-0.140	12.742	-0.054	-0.054	0.000	0.000	0.000	0.000
224	A	117	GLY	0	-0.043	-0.030	15.782	-0.055	-0.055	0.000	0.000	0.000	0.000
225	A	118	ALA	0	0.071	-0.002	17.105	-0.052	-0.052	0.000	0.000	0.000	0.000
226	A	118	ALA	0	-0.094	0.086	17.082	0.003	0.003	0.000	0.000	0.000	0.000
227	A	119	ASP	0	0.036	-0.082	17.874	0.008	0.008	0.000	0.000	0.000	0.000
228	A	119	ASP	-1	-0.860	-0.791	21.982	0.164	0.164	0.000	0.000	0.000	0.000
229	A	120	ILE	0	0.061	-0.117	19.347	0.024	0.024	0.000	0.000	0.000	0.000
230	A	120	ILE	0	-0.045	0.145	17.057	0.001	0.001	0.000	0.000	0.000	0.000
231	A	121	PRO	0	0.049	-0.111	20.283	0.002	0.002	0.000	0.000	0.000	0.000
232	A	122	SER	0	0.007	-0.017	22.357	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	122	SER	0	-0.101	0.028	21.549	0.000	0.000	0.000	0.000	0.000	0.000
234	A	123	LEU	0	0.095	-0.086	18.050	0.004	0.004	0.000	0.000	0.000	0.000
235	A	123	LEU	0	-0.066	0.108	15.634	0.004	0.004	0.000	0.000	0.000	0.000
236	A	124	ARG	0	0.031	-0.127	19.297	0.013	0.013	0.000	0.000	0.000	0.000
237	A	124	ARG	1	0.675	0.945	20.804	-0.072	-0.072	0.000	0.000	0.000	0.000
238	A	125	LYS	0	0.104	-0.055	21.392	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	125	LYS	1	0.831	1.036	24.281	-0.125	-0.125	0.000	0.000	0.000	0.000
240	A	126	GLN	0	0.047	-0.110	20.839	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	126	GLN	0	-0.123	0.080	19.138	0.006	0.006	0.000	0.000	0.000	0.000
242	A	127	PHE	0	-0.031	-0.090	18.404	0.005	0.005	0.000	0.000	0.000	0.000
243	A	127	PHE	0	-0.095	0.073	16.711	0.018	0.018	0.000	0.000	0.000	0.000
244	A	128	PRO	0	0.130	-0.080	19.934	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	129	GLU	0	0.063	-0.020	21.444	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	129	GLU	-1	-0.870	-0.800	20.361	0.173	0.173	0.000	0.000	0.000	0.000
247	A	130	PHE	0	0.044	-0.105	18.964	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	130	PHE	0	-0.097	0.092	14.362	0.002	0.002	0.000	0.000	0.000	0.000
249	A	131	GLU	0	0.084	-0.091	20.136	-0.018	-0.018	0.000	0.000	0.000	0.000
250	A	131	GLU	-1	-0.922	-0.816	23.024	0.076	0.076	0.000	0.000	0.000	0.000
251	A	132	GLU	0	0.095	-0.096	23.521	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	132	GLU	-1	-0.966	-0.845	23.961	0.042	0.042	0.000	0.000	0.000	0.000
253	A	133	TRP	0	0.005	-0.098	21.209	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	133	TRP	0	-0.123	0.068	20.486	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	134	ASP	0	0.155	-0.097	21.966	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	134	ASP	-1	-0.805	-0.754	20.284	0.042	0.042	0.000	0.000	0.000	0.000
257	A	135	GLY	0	0.019	-0.083	22.641	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	136	ALA	0	0.197	0.031	25.585	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	136	ALA	0	-0.133	0.082	24.533	0.000	0.000	0.000	0.000	0.000	0.000
260	A	137	TYR	0	0.023	-0.119	22.572	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	137	TYR	0	-0.125	0.041	20.300	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	138	TYR	0	0.142	-0.043	23.873	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	138	TYR	0	-0.180	0.037	26.719	0.003	0.003	0.000	0.000	0.000	0.000
264	A	139	GLU	0	0.085	-0.117	26.808	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	139	GLU	-1	-1.031	-0.881	29.001	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	140	ALA	0	0.063	-0.112	25.837	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	140	ALA	0	-0.136	0.074	25.118	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	141	ALA	0	0.048	-0.132	25.904	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	141	ALA	0	-0.014	0.145	24.891	0.000	0.000	0.000	0.000	0.000	0.000
270	A	142	GLU	0	0.072	-0.134	26.557	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	142	GLU	-1	-0.930	-0.783	30.323	-0.030	-0.030	0.000	0.000	0.000	0.000
272	A	143	GLN	0	0.055	-0.098	29.743	0.000	0.000	0.000	0.000	0.000	0.000
273	A	143	GLN	0	-0.169	0.040	29.323	0.006	0.006	0.000	0.000	0.000	0.000
274	A	144	ASP	0	0.033	-0.116	26.373	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	144	ASP	-1	-0.839	-0.797	25.553	-0.091	-0.091	0.000	0.000	0.000	0.000
276	A	145	LEU	0	0.090	-0.109	26.628	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	145	LEU	0	-0.080	0.124	24.391	0.000	0.000	0.000	0.000	0.000	0.000
278	A	146	PRO	0	-0.006	-0.113	27.514	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	147	LEU	0	0.079	0.021	29.586	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	147	LEU	0	-0.092	0.088	28.720	0.000	0.000	0.000	0.000	0.000	0.000
281	A	148	LEU	0	0.124	-0.087	25.806	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	148	LEU	0	-0.095	0.104	23.192	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	149	ALA	0	0.106	-0.107	26.938	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	149	ALA	0	-0.090	0.111	29.848	0.002	0.002	0.000	0.000	0.000	0.000
285	A	150	GLU	0	0.081	-0.122	29.623	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	150	GLU	-1	-1.044	-0.854	31.712	-0.080	-0.080	0.000	0.000	0.000	0.000
287	A	151	HIS	0	0.067	-0.078	27.914	0.004	0.004	0.000	0.000	0.000	0.000
288	A	151	HIS	0	-0.088	0.075	25.167	0.010	0.010	0.000	0.000	0.000	0.000
289	A	152	ILE	0	0.107	-0.073	28.064	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	152	ILE	0	-0.086	0.084	24.964	0.000	0.000	0.000	0.000	0.000	0.000
291	A	153	GLN	0	0.049	-0.128	28.667	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	153	GLN	0	-0.115	0.072	32.262	0.002	0.002	0.000	0.000	0.000	0.000
293	A	154	SER	0	-0.020	-0.099	32.050	0.003	0.003	0.000	0.000	0.000	0.000
294	A	154	SER	0	-0.081	0.044	32.041	0.003	0.003	0.000	0.000	0.000	0.000
295	A	155	ASN	0	-0.015	-0.061	29.556	0.005	0.005	0.000	0.000	0.000	0.000
296	A	155	ASN	0	-0.153	0.014	28.885	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	156	TRP	0	0.226	-0.024	29.551	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	156	TRP	0	-0.119	0.073	30.217	0.001	0.001	0.000	0.000	0.000	0.000
299	A	157	GLU	0	0.041	-0.128	30.338	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	157	GLU	-1	-0.964	-0.850	31.281	-0.123	-0.123	0.000	0.000	0.000	0.000
301	A	158	THR	0	-0.039	-0.103	27.279	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	158	THR	0	-0.026	0.069	25.152	0.000	0.000	0.000	0.000	0.000	0.000
303	A	159	PHE	0	0.030	-0.081	25.615	-0.021	-0.021	0.000	0.000	0.000	0.000
304	A	159	PHE	0	-0.093	0.083	22.802	0.001	0.001	0.000	0.000	0.000	0.000
305	A	160	ALA	0	0.189	-0.076	26.745	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	160	ALA	0	-0.117	0.093	30.946	0.003	0.003	0.000	0.000	0.000	0.000
307	A	161	HIS	0	0.026	-0.103	28.891	0.005	0.005	0.000	0.000	0.000	0.000
308	A	161	HIS	0	-0.091	0.085	27.527	0.009	0.009	0.000	0.000	0.000	0.000
309	A	162	ILE	0	0.037	-0.107	25.446	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	162	ILE	0	-0.056	0.117	23.993	0.000	0.000	0.000	0.000	0.000	0.000
311	A	163	GLY	0	-0.067	-0.128	23.842	0.017	0.017	0.000	0.000	0.000	0.000

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