FMO DATABASE

FMODB ID: ZN54N

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	OptHSide
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	-1667621.30069
FMO2-HF: Nuclear repulsion	1603355.727191
FMO2-HF: Total energy	-64265.573499
FMO2-MP2: Total energy	-64454.61966

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.
-10.589	-6.784	3.506	-3.966	-3.346	-0.031

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 : 0.038 / q_NPA : 0.007

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	-0.043	0.136	4.168	-0.055	0.236	0.000	-0.126	-0.164	0.000
5	A	2	THR	0	0.035	-0.035	3.857	-2.017	-1.091	-0.006	-0.532	-0.389	0.003
6	A	2	THR	0	-0.043	0.051	4.720	0.298	0.349	-0.001	-0.019	-0.031	0.000
7	A	3	ALA	0	0.111	-0.084	6.563	0.231	0.231	0.000	0.000	0.000	0.000
8	A	3	ALA	0	-0.075	0.090	9.438	0.063	0.063	0.000	0.000	0.000	0.000
9	A	4	LEU	0	0.001	-0.125	8.839	-0.072	-0.072	0.000	0.000	0.000	0.000
10	A	4	LEU	0	-0.031	0.135	9.692	0.006	0.006	0.000	0.000	0.000	0.000
11	A	5	THR	0	-0.020	-0.116	11.360	0.024	0.024	0.000	0.000	0.000	0.000
12	A	5	THR	0	-0.012	0.103	12.218	0.019	0.019	0.000	0.000	0.000	0.000
13	A	6	LEU	0	0.097	-0.093	14.104	0.018	0.018	0.000	0.000	0.000	0.000
14	A	6	LEU	0	-0.090	0.101	15.514	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	7	PRO	0	0.026	-0.090	15.922	0.032	0.032	0.000	0.000	0.000	0.000
16	A	8	GLU	0	0.131	0.003	18.468	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	8	GLU	-1	-0.943	-0.815	22.025	0.011	0.011	0.000	0.000	0.000	0.000
18	A	9	ASP	0	0.089	-0.109	21.738	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	9	ASP	-1	-0.961	-0.837	21.784	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	10	ILE	0	0.118	-0.059	21.844	0.003	0.003	0.000	0.000	0.000	0.000
21	A	10	ILE	0	-0.095	0.093	18.747	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	11	ARG	0	0.002	-0.129	23.117	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	11	ARG	1	0.777	0.974	24.452	0.015	0.015	0.000	0.000	0.000	0.000
24	A	12	GLN	0	-0.015	-0.094	26.040	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	12	GLN	0	-0.135	0.066	26.335	0.002	0.002	0.000	0.000	0.000	0.000
26	A	13	GLN	0	0.128	-0.071	26.650	0.006	0.006	0.000	0.000	0.000	0.000
27	A	13	GLN	0	-0.017	0.111	22.498	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	14	GLU	0	0.087	-0.088	27.898	0.002	0.002	0.000	0.000	0.000	0.000
29	A	14	GLU	-1	-1.001	-0.853	30.961	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	15	PRO	0	-0.010	-0.122	29.145	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	16	SER	0	0.011	0.013	29.040	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	16	SER	0	-0.040	0.052	30.652	0.002	0.002	0.000	0.000	0.000	0.000
33	A	17	ALA	0	0.135	-0.090	26.799	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	17	ALA	0	-0.005	0.156	26.446	0.002	0.002	0.000	0.000	0.000	0.000
35	A	18	LEU	0	0.175	-0.063	24.925	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	18	LEU	0	-0.153	0.089	24.051	0.001	0.001	0.000	0.000	0.000	0.000
37	A	19	LEU	0	0.029	-0.106	24.102	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	19	LEU	0	-0.103	0.075	26.885	0.001	0.001	0.000	0.000	0.000	0.000
39	A	20	TYR	0	0.076	-0.109	24.046	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	20	TYR	0	-0.104	0.073	23.035	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	21	THR	0	0.049	-0.065	20.811	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	21	THR	0	-0.037	0.076	19.663	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	22	LEU	0	0.096	-0.081	19.470	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	22	LEU	0	-0.123	0.083	20.475	0.003	0.003	0.000	0.000	0.000	0.000
45	A	23	VAL	0	0.036	-0.111	19.607	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	23	VAL	0	-0.085	0.083	22.609	0.002	0.002	0.000	0.000	0.000	0.000
47	A	24	SER	0	0.016	-0.121	19.099	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	24	SER	0	-0.015	0.086	18.663	0.002	0.002	0.000	0.000	0.000	0.000
49	A	25	ALA	0	0.105	-0.058	15.418	-0.068	-0.068	0.000	0.000	0.000	0.000
50	A	25	ALA	0	-0.066	0.105	15.544	0.009	0.009	0.000	0.000	0.000	0.000
51	A	26	TYR	0	0.029	-0.107	14.931	-0.083	-0.083	0.000	0.000	0.000	0.000
52	A	26	TYR	0	-0.083	0.074	17.410	0.019	0.019	0.000	0.000	0.000	0.000
53	A	27	LEU	0	0.107	-0.085	16.140	-0.060	-0.060	0.000	0.000	0.000	0.000
54	A	27	LEU	0	-0.091	0.113	17.920	0.010	0.010	0.000	0.000	0.000	0.000
55	A	28	GLU	0	0.107	-0.088	13.701	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	28	GLU	-1	-0.868	-0.804	11.117	-0.875	-0.875	0.000	0.000	0.000	0.000
57	A	29	HIS	0	0.063	-0.096	11.242	-0.164	-0.164	0.000	0.000	0.000	0.000
58	A	29	HIS	0	-0.149	0.050	10.319	0.136	0.136	0.000	0.000	0.000	0.000
59	A	30	THR	0	0.039	-0.093	12.113	-0.150	-0.150	0.000	0.000	0.000	0.000
60	A	30	THR	0	-0.097	0.019	16.403	0.032	0.032	0.000	0.000	0.000	0.000
61	A	31	ALA	0	0.058	-0.097	14.229	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	31	ALA	0	-0.084	0.107	14.455	0.016	0.016	0.000	0.000	0.000	0.000
63	A	32	GLN	0	0.085	-0.122	10.001	0.042	0.042	0.000	0.000	0.000	0.000
64	A	32	GLN	0	-0.134	0.079	8.198	-0.128	-0.128	0.000	0.000	0.000	0.000
65	A	33	THR	0	-0.042	-0.068	9.009	-0.259	-0.259	0.000	0.000	0.000	0.000
66	A	33	THR	0	-0.040	0.075	7.685	0.023	0.023	0.000	0.000	0.000	0.000
67	A	34	GLY	0	-0.015	-0.111	9.810	0.045	0.045	0.000	0.000	0.000	0.000
68	A	35	ASP	0	0.057	0.040	13.318	0.069	0.069	0.000	0.000	0.000	0.000
69	A	35	ASP	-1	-0.848	-0.797	15.549	-0.504	-0.504	0.000	0.000	0.000	0.000
70	A	36	GLU	0	0.203	-0.102	11.066	0.086	0.086	0.000	0.000	0.000	0.000
71	A	36	GLU	-1	-1.023	-0.843	8.861	-1.722	-1.722	0.000	0.000	0.000	0.000
72	A	37	SER	0	-0.036	-0.093	12.295	0.014	0.014	0.000	0.000	0.000	0.000
73	A	37	SER	0	-0.093	0.017	16.003	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	38	LEU	0	-0.046	-0.102	15.609	0.059	0.059	0.000	0.000	0.000	0.000
75	A	38	LEU	0	-0.083	0.089	14.802	0.017	0.017	0.000	0.000	0.000	0.000
76	A	39	SER	0	0.051	-0.085	17.452	0.056	0.056	0.000	0.000	0.000	0.000
77	A	39	SER	0	-0.072	0.048	18.892	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	40	CYS	0	0.058	-0.099	19.131	0.050	0.050	0.000	0.000	0.000	0.000
79	A	40	CYS	0	-0.159	0.056	19.207	0.006	0.006	0.000	0.000	0.000	0.000
80	A	41	LEU	0	0.025	-0.111	19.310	0.050	0.050	0.000	0.000	0.000	0.000
81	A	41	LEU	0	-0.074	0.087	18.415	0.002	0.002	0.000	0.000	0.000	0.000
82	A	42	SER	0	0.115	-0.023	19.309	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	42	SER	0	-0.043	0.039	22.698	0.001	0.001	0.000	0.000	0.000	0.000
84	A	43	ASP	0	0.170	-0.075	18.264	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	43	ASP	-1	-1.008	-0.855	17.571	-0.476	-0.476	0.000	0.000	0.000	0.000
86	A	44	ASP	0	0.045	-0.111	18.993	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	44	ASP	-1	-0.948	-0.857	23.056	-0.278	-0.278	0.000	0.000	0.000	0.000
88	A	45	GLN	0	0.157	-0.083	21.129	0.012	0.012	0.000	0.000	0.000	0.000
89	A	45	GLN	0	-0.112	0.079	21.232	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	46	HIS	0	0.053	-0.106	16.452	0.025	0.025	0.000	0.000	0.000	0.000
91	A	46	HIS	0	-0.127	0.088	14.337	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	47	THR	0	0.014	-0.073	16.462	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	47	THR	0	-0.058	0.056	18.415	0.001	0.001	0.000	0.000	0.000	0.000
94	A	48	LEU	0	0.114	-0.083	18.022	0.000	0.000	0.000	0.000	0.000	0.000
95	A	48	LEU	0	-0.119	0.092	21.435	0.006	0.006	0.000	0.000	0.000	0.000
96	A	49	THR	0	-0.002	-0.126	17.363	0.041	0.041	0.000	0.000	0.000	0.000
97	A	49	THR	0	-0.056	0.065	15.774	0.007	0.007	0.000	0.000	0.000	0.000
98	A	50	ALA	0	0.148	-0.047	14.674	0.018	0.018	0.000	0.000	0.000	0.000
99	A	50	ALA	0	-0.096	0.100	14.072	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	51	PHE	0	0.083	-0.098	15.377	0.012	0.012	0.000	0.000	0.000	0.000
101	A	51	PHE	0	-0.113	0.063	19.465	0.005	0.005	0.000	0.000	0.000	0.000
102	A	52	CYS	0	0.122	-0.087	18.448	0.029	0.029	0.000	0.000	0.000	0.000
103	A	52	CYS	0	-0.116	0.101	19.649	0.005	0.005	0.000	0.000	0.000	0.000
104	A	53	TYR	0	0.101	-0.050	15.299	0.055	0.055	0.000	0.000	0.000	0.000
105	A	53	TYR	0	-0.075	0.070	11.700	0.008	0.008	0.000	0.000	0.000	0.000
106	A	54	LEU	0	0.093	-0.084	16.176	0.026	0.026	0.000	0.000	0.000	0.000
107	A	54	LEU	0	-0.151	0.060	15.963	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	55	ASP	0	0.069	-0.123	16.893	0.029	0.029	0.000	0.000	0.000	0.000
109	A	55	ASP	-1	-0.893	-0.781	21.225	-0.180	-0.180	0.000	0.000	0.000	0.000
110	A	56	SER	0	0.084	-0.065	20.071	0.028	0.028	0.000	0.000	0.000	0.000
111	A	56	SER	0	-0.059	0.037	19.325	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	57	GLN	0	-0.010	-0.108	17.204	0.028	0.028	0.000	0.000	0.000	0.000
113	A	57	GLN	0	-0.036	0.119	15.379	0.025	0.025	0.000	0.000	0.000	0.000
114	A	58	VAL	0	0.039	-0.097	18.730	0.030	0.030	0.000	0.000	0.000	0.000
115	A	58	VAL	0	-0.091	0.082	17.833	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	59	GLU	0	0.099	-0.100	20.216	0.020	0.020	0.000	0.000	0.000	0.000
117	A	59	GLU	-1	-0.969	-0.848	23.515	-0.117	-0.117	0.000	0.000	0.000	0.000
118	A	60	GLU	0	0.003	-0.118	22.642	0.015	0.015	0.000	0.000	0.000	0.000
119	A	60	GLU	-1	-1.020	-0.871	22.621	-0.093	-0.093	0.000	0.000	0.000	0.000
120	A	61	GLY	0	0.040	-0.085	21.319	0.017	0.017	0.000	0.000	0.000	0.000
121	A	62	GLY	0	-0.047	-0.022	20.664	0.021	0.021	0.000	0.000	0.000	0.000
122	A	63	PHE	0	0.065	-0.012	17.018	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	63	PHE	0	-0.098	0.078	16.025	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	64	VAL	0	0.120	-0.092	15.609	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	64	VAL	0	-0.079	0.106	16.959	0.003	0.003	0.000	0.000	0.000	0.000
126	A	65	GLN	0	0.088	-0.101	15.600	0.020	0.020	0.000	0.000	0.000	0.000
127	A	65	GLN	0	-0.049	0.107	17.566	0.019	0.019	0.000	0.000	0.000	0.000
128	A	66	LEU	0	0.143	-0.055	14.665	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	66	LEU	0	-0.134	0.088	11.995	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	67	ILE	0	0.026	-0.110	11.380	-0.074	-0.074	0.000	0.000	0.000	0.000
131	A	67	ILE	0	-0.119	0.058	10.670	0.009	0.009	0.000	0.000	0.000	0.000
132	A	68	ALA	0	0.064	-0.111	10.941	0.008	0.008	0.000	0.000	0.000	0.000
133	A	68	ALA	0	-0.089	0.082	14.615	0.006	0.006	0.000	0.000	0.000	0.000
134	A	69	SER	0	-0.085	-0.114	12.348	0.050	0.050	0.000	0.000	0.000	0.000
135	A	69	SER	0	-0.031	0.053	13.571	0.011	0.011	0.000	0.000	0.000	0.000
136	A	70	GLY	0	0.070	-0.068	8.999	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	71	TYR	0	-0.015	-0.026	6.648	0.027	0.027	0.000	0.000	0.000	0.000
138	A	71	TYR	0	-0.033	0.096	7.214	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	72	GLY	0	0.136	-0.073	7.707	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	73	GLU	0	0.050	-0.023	5.333	0.105	0.120	-0.002	-0.003	-0.010	0.000
141	A	73	GLU	-1	-0.875	-0.789	2.486	-4.383	-2.241	3.497	-3.169	-2.470	-0.033
142	A	74	TYR	0	0.055	-0.102	6.811	0.087	0.087	0.000	0.000	0.000	0.000
143	A	74	TYR	0	-0.073	0.105	3.576	-0.591	-0.211	0.018	-0.117	-0.282	-0.001
144	A	75	ILE	0	0.060	-0.102	8.209	0.050	0.050	0.000	0.000	0.000	0.000
145	A	75	ILE	0	-0.102	0.104	11.055	0.011	0.011	0.000	0.000	0.000	0.000
146	A	76	PHE	0	0.075	-0.113	10.428	0.047	0.047	0.000	0.000	0.000	0.000
147	A	76	PHE	0	-0.110	0.090	10.772	0.021	0.021	0.000	0.000	0.000	0.000
148	A	77	ARG	0	-0.009	-0.094	9.135	0.117	0.117	0.000	0.000	0.000	0.000
149	A	77	ARG	1	0.818	0.995	6.215	0.049	0.049	0.000	0.000	0.000	0.000
150	A	78	ASN	0	0.090	-0.053	10.369	0.015	0.015	0.000	0.000	0.000	0.000
151	A	78	ASN	0	-0.022	0.098	8.748	-0.047	-0.047	0.000	0.000	0.000	0.000
152	A	79	PRO	0	-0.007	-0.115	11.366	0.083	0.083	0.000	0.000	0.000	0.000
153	A	80	LEU	0	0.123	0.006	14.481	0.030	0.030	0.000	0.000	0.000	0.000
154	A	80	LEU	0	-0.024	0.143	14.419	0.000	0.000	0.000	0.000	0.000	0.000
155	A	81	ALA	0	0.129	-0.091	16.063	0.029	0.029	0.000	0.000	0.000	0.000
156	A	81	ALA	0	-0.055	0.108	18.031	0.005	0.005	0.000	0.000	0.000	0.000
157	A	82	ASP	0	0.078	-0.122	18.312	0.031	0.031	0.000	0.000	0.000	0.000
158	A	82	ASP	-1	-0.959	-0.815	18.763	-0.258	-0.258	0.000	0.000	0.000	0.000
159	A	83	SER	0	-0.014	-0.144	18.778	0.039	0.039	0.000	0.000	0.000	0.000
160	A	83	SER	0	0.000	0.112	18.331	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	84	LEU	0	0.118	-0.079	20.273	0.015	0.015	0.000	0.000	0.000	0.000
162	A	84	LEU	0	-0.061	0.122	19.400	0.006	0.006	0.000	0.000	0.000	0.000
163	A	85	ARG	0	0.092	-0.113	22.192	0.024	0.024	0.000	0.000	0.000	0.000
164	A	85	ARG	1	0.697	0.948	20.535	0.197	0.197	0.000	0.000	0.000	0.000
165	A	86	ARG	0	-0.030	-0.148	23.745	0.028	0.028	0.000	0.000	0.000	0.000
166	A	86	ARG	1	0.937	1.098	22.647	0.249	0.249	0.000	0.000	0.000	0.000
167	A	87	TRP	0	0.023	-0.099	25.126	0.013	0.013	0.000	0.000	0.000	0.000
168	A	87	TRP	0	-0.039	0.129	21.811	0.004	0.004	0.000	0.000	0.000	0.000
169	A	88	LYS	0	-0.107	-0.160	26.764	0.007	0.007	0.000	0.000	0.000	0.000
170	A	88	LYS	1	0.869	1.062	28.923	0.160	0.160	0.000	0.000	0.000	0.000
171	A	89	ILE	0	0.195	-0.086	25.854	0.018	0.018	0.000	0.000	0.000	0.000
172	A	89	ILE	0	-0.052	0.172	24.636	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	90	LYS	0	0.041	-0.137	25.323	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	90	LYS	1	0.736	0.998	26.593	0.161	0.161	0.000	0.000	0.000	0.000
175	A	91	ALA	0	0.078	-0.093	25.741	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	91	ALA	0	-0.028	0.141	27.600	0.002	0.002	0.000	0.000	0.000	0.000
177	A	92	VAL	0	0.085	-0.099	22.906	0.012	0.012	0.000	0.000	0.000	0.000
178	A	92	VAL	0	-0.009	0.144	20.818	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	93	PRO	0	-0.037	-0.120	20.673	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	94	LYS	0	0.155	0.071	21.108	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	94	LYS	1	0.786	1.003	25.171	0.099	0.099	0.000	0.000	0.000	0.000
182	A	95	VAL	0	0.043	-0.119	22.185	0.011	0.011	0.000	0.000	0.000	0.000
183	A	95	VAL	0	-0.074	0.128	20.851	0.001	0.001	0.000	0.000	0.000	0.000
184	A	96	LEU	0	0.061	-0.101	18.042	0.021	0.021	0.000	0.000	0.000	0.000
185	A	96	LEU	0	-0.058	0.108	15.888	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	97	ASP	0	0.137	-0.104	17.464	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	97	ASP	-1	-0.925	-0.821	20.121	-0.171	-0.171	0.000	0.000	0.000	0.000
188	A	98	LYS	0	-0.027	-0.094	19.021	0.011	0.011	0.000	0.000	0.000	0.000
189	A	98	LYS	1	0.761	1.020	21.915	0.053	0.053	0.000	0.000	0.000	0.000
190	A	99	ALA	0	0.113	-0.098	17.818	0.028	0.028	0.000	0.000	0.000	0.000
191	A	99	ALA	0	-0.054	0.121	17.092	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	100	LYS	0	0.144	-0.077	14.427	0.020	0.020	0.000	0.000	0.000	0.000
193	A	100	LYS	1	0.729	0.992	12.348	0.268	0.268	0.000	0.000	0.000	0.000
194	A	101	ALA	0	0.075	-0.101	14.613	0.018	0.018	0.000	0.000	0.000	0.000
195	A	101	ALA	0	-0.102	0.093	18.770	0.001	0.001	0.000	0.000	0.000	0.000
196	A	102	LEU	0	0.055	-0.122	16.501	0.037	0.037	0.000	0.000	0.000	0.000
197	A	102	LEU	0	-0.073	0.105	17.524	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	103	TYR	0	0.080	-0.093	12.594	0.062	0.062	0.000	0.000	0.000	0.000
199	A	103	TYR	0	-0.128	0.055	7.119	-0.035	-0.035	0.000	0.000	0.000	0.000
200	A	104	GLU	0	0.025	-0.091	12.032	0.064	0.064	0.000	0.000	0.000	0.000
201	A	104	GLU	-1	-0.909	-0.813	11.096	-0.087	-0.087	0.000	0.000	0.000	0.000
202	A	105	GLN	0	0.091	-0.096	12.904	0.077	0.077	0.000	0.000	0.000	0.000
203	A	105	GLN	0	-0.157	0.073	16.685	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	106	HIS	0	-0.064	-0.178	14.282	0.060	0.060	0.000	0.000	0.000	0.000
205	A	106	HIS	0	-0.066	0.090	15.451	0.023	0.023	0.000	0.000	0.000	0.000
206	A	107	GLY	0	0.099	-0.057	10.553	0.022	0.022	0.000	0.000	0.000	0.000
207	A	108	LYS	0	0.173	0.064	8.207	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	108	LYS	1	0.843	1.049	5.549	-1.837	-1.837	0.000	0.000	0.000	0.000
209	A	109	THR	0	-0.003	-0.077	9.082	0.110	0.110	0.000	0.000	0.000	0.000
210	A	109	THR	0	-0.035	0.050	13.728	0.018	0.018	0.000	0.000	0.000	0.000
211	A	110	ILE	0	0.122	-0.063	12.375	0.035	0.035	0.000	0.000	0.000	0.000
212	A	110	ILE	0	-0.051	0.096	12.506	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	111	GLU	0	0.091	-0.100	8.316	-0.071	-0.071	0.000	0.000	0.000	0.000
214	A	111	GLU	-1	-0.917	-0.801	6.380	0.378	0.378	0.000	0.000	0.000	0.000
215	A	112	THR	0	0.058	-0.052	9.788	0.021	0.021	0.000	0.000	0.000	0.000
216	A	112	THR	0	-0.119	-0.001	9.672	0.077	0.077	0.000	0.000	0.000	0.000
217	A	113	LEU	0	0.046	-0.080	10.804	0.003	0.003	0.000	0.000	0.000	0.000
218	A	113	LEU	0	-0.122	0.058	14.786	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	114	ALA	0	0.102	-0.088	13.152	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	114	ALA	0	-0.038	0.113	12.288	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	115	ASP	0	0.006	-0.125	11.221	-0.094	-0.094	0.000	0.000	0.000	0.000
222	A	115	ASP	-1	-1.036	-0.859	10.375	0.699	0.699	0.000	0.000	0.000	0.000
223	A	116	GLY	0	-0.086	-0.137	12.514	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	117	GLY	0	-0.039	-0.029	15.536	-0.030	-0.030	0.000	0.000	0.000	0.000
225	A	118	ALA	0	0.062	0.007	17.022	-0.032	-0.032	0.000	0.000	0.000	0.000
226	A	118	ALA	0	-0.095	0.089	17.066	0.003	0.003	0.000	0.000	0.000	0.000
227	A	119	ASP	0	0.053	-0.103	18.107	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	119	ASP	-1	-0.894	-0.800	21.980	0.080	0.080	0.000	0.000	0.000	0.000
229	A	120	ILE	0	0.053	-0.131	19.539	0.017	0.017	0.000	0.000	0.000	0.000
230	A	120	ILE	0	-0.026	0.149	17.309	0.002	0.002	0.000	0.000	0.000	0.000
231	A	121	PRO	0	0.052	-0.091	20.463	0.001	0.001	0.000	0.000	0.000	0.000
232	A	122	SER	0	0.028	-0.019	22.787	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	122	SER	0	-0.085	0.041	21.829	0.004	0.004	0.000	0.000	0.000	0.000
234	A	123	LEU	0	0.066	-0.093	18.465	0.012	0.012	0.000	0.000	0.000	0.000
235	A	123	LEU	0	-0.063	0.105	16.033	0.002	0.002	0.000	0.000	0.000	0.000
236	A	124	ARG	0	0.042	-0.124	19.720	0.007	0.007	0.000	0.000	0.000	0.000
237	A	124	ARG	1	0.703	0.958	21.292	0.019	0.019	0.000	0.000	0.000	0.000
238	A	125	LYS	0	0.100	-0.045	21.860	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	125	LYS	1	0.818	1.028	24.541	-0.065	-0.065	0.000	0.000	0.000	0.000
240	A	126	GLN	0	0.071	-0.104	21.332	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	126	GLN	0	-0.153	0.077	19.520	0.004	0.004	0.000	0.000	0.000	0.000
242	A	127	PHE	0	0.022	-0.075	19.121	0.010	0.010	0.000	0.000	0.000	0.000
243	A	127	PHE	0	-0.119	0.073	16.953	0.011	0.011	0.000	0.000	0.000	0.000
244	A	128	PRO	0	0.087	-0.096	20.643	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	129	GLU	0	0.062	-0.027	22.278	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	129	GLU	-1	-0.858	-0.801	21.194	0.081	0.081	0.000	0.000	0.000	0.000
247	A	130	PHE	0	0.007	-0.113	20.079	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	130	PHE	0	-0.087	0.094	15.513	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	131	GLU	0	0.089	-0.082	21.260	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	131	GLU	-1	-0.942	-0.810	24.223	0.004	0.004	0.000	0.000	0.000	0.000
251	A	132	GLU	0	0.151	-0.102	24.502	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	132	GLU	-1	-1.004	-0.862	25.154	-0.021	-0.021	0.000	0.000	0.000	0.000
253	A	133	TRP	0	0.019	-0.093	21.983	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	133	TRP	0	-0.067	0.097	21.322	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	134	ASP	0	0.101	-0.122	22.547	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	134	ASP	-1	-0.800	-0.755	21.230	-0.057	-0.057	0.000	0.000	0.000	0.000
257	A	135	GLY	0	0.018	-0.073	23.361	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	136	ALA	0	0.208	0.036	26.127	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	136	ALA	0	-0.134	0.077	25.140	0.000	0.000	0.000	0.000	0.000	0.000
260	A	137	TYR	0	-0.005	-0.124	22.878	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	137	TYR	0	-0.106	0.044	20.984	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	138	TYR	0	0.121	-0.041	24.215	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	138	TYR	0	-0.182	0.040	26.793	0.004	0.004	0.000	0.000	0.000	0.000
264	A	139	GLU	0	0.087	-0.116	26.847	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	139	GLU	-1	-1.033	-0.885	29.339	-0.060	-0.060	0.000	0.000	0.000	0.000
266	A	140	ALA	0	0.066	-0.098	26.216	0.003	0.003	0.000	0.000	0.000	0.000
267	A	140	ALA	0	-0.133	0.068	25.430	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	141	ALA	0	0.036	-0.141	25.942	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	141	ALA	0	0.000	0.147	24.920	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	142	GLU	0	0.086	-0.127	26.756	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	142	GLU	-1	-0.940	-0.778	30.362	-0.074	-0.074	0.000	0.000	0.000	0.000
272	A	143	GLN	0	0.056	-0.107	30.085	0.002	0.002	0.000	0.000	0.000	0.000
273	A	143	GLN	0	-0.193	0.034	29.980	0.008	0.008	0.000	0.000	0.000	0.000
274	A	144	ASP	0	0.003	-0.106	26.983	0.003	0.003	0.000	0.000	0.000	0.000
275	A	144	ASP	-1	-0.878	-0.825	26.268	-0.145	-0.145	0.000	0.000	0.000	0.000
276	A	145	LEU	0	0.119	-0.103	27.108	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	145	LEU	0	-0.048	0.124	24.911	0.000	0.000	0.000	0.000	0.000	0.000
278	A	146	PRO	0	-0.032	-0.120	28.023	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	147	LEU	0	0.079	0.024	30.363	0.001	0.001	0.000	0.000	0.000	0.000
280	A	147	LEU	0	-0.082	0.092	29.457	0.000	0.000	0.000	0.000	0.000	0.000
281	A	148	LEU	0	0.124	-0.093	26.494	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	148	LEU	0	-0.099	0.105	23.823	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	149	ALA	0	0.104	-0.113	27.706	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	149	ALA	0	-0.081	0.115	30.236	0.002	0.002	0.000	0.000	0.000	0.000
285	A	150	GLU	0	0.087	-0.121	30.137	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	150	GLU	-1	-1.044	-0.852	32.449	-0.113	-0.113	0.000	0.000	0.000	0.000
287	A	151	HIS	0	0.065	-0.084	29.000	0.007	0.007	0.000	0.000	0.000	0.000
288	A	151	HIS	0	-0.076	0.081	26.204	0.011	0.011	0.000	0.000	0.000	0.000
289	A	152	ILE	0	0.104	-0.075	28.948	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	152	ILE	0	-0.087	0.083	25.825	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	153	GLN	0	0.044	-0.124	29.611	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	153	GLN	0	-0.114	0.078	33.014	0.001	0.001	0.000	0.000	0.000	0.000
293	A	154	SER	0	-0.017	-0.102	32.900	0.006	0.006	0.000	0.000	0.000	0.000
294	A	154	SER	0	-0.073	0.054	33.011	0.004	0.004	0.000	0.000	0.000	0.000
295	A	155	ASN	0	-0.014	-0.059	30.513	0.007	0.007	0.000	0.000	0.000	0.000
296	A	155	ASN	0	-0.167	0.014	29.801	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	156	TRP	0	0.210	-0.039	30.399	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	156	TRP	0	-0.125	0.079	31.022	0.000	0.000	0.000	0.000	0.000	0.000
299	A	157	GLU	0	0.045	-0.121	30.941	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	157	GLU	-1	-0.964	-0.852	32.252	-0.148	-0.148	0.000	0.000	0.000	0.000
301	A	158	THR	0	0.004	-0.109	27.947	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	158	THR	0	-0.036	0.072	25.831	0.003	0.003	0.000	0.000	0.000	0.000
303	A	159	PHE	0	0.005	-0.091	26.467	-0.022	-0.022	0.000	0.000	0.000	0.000
304	A	159	PHE	0	-0.096	0.085	23.629	0.001	0.001	0.000	0.000	0.000	0.000
305	A	160	ALA	0	0.194	-0.080	27.518	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	160	ALA	0	-0.104	0.098	31.658	0.003	0.003	0.000	0.000	0.000	0.000
307	A	161	HIS	0	0.023	-0.108	29.431	0.007	0.007	0.000	0.000	0.000	0.000
308	A	161	HIS	0	-0.115	0.089	28.145	0.010	0.010	0.000	0.000	0.000	0.000
309	A	162	ILE	0	0.057	-0.102	26.188	-0.017	-0.017	0.000	0.000	0.000	0.000
310	A	162	ILE	0	-0.072	0.118	24.744	0.000	0.000	0.000	0.000	0.000	0.000
311	A	163	GLY	0	0.002	-0.105	25.681	0.014	0.014	0.000	0.000	0.000	0.000

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