FMO DATABASE

FMODB ID: NZVKQ

Calculation Name: 5B0U-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5B0U

Chain ID: A

ChEMBL ID:

UniProt ID: Q9GV45

Base Structure: X-ray

Registration Date: 2025-07-11

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	314
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1740780.226019
FMO2-HF: Nuclear repulsion	1674899.202392
FMO2-HF: Total energy	-65881.023627
FMO2-MP2: Total energy	-66075.880628

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:-1:GLU)

Summations of interaction energy for fragment #1(A:-1:GLU)

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.
6.708	8.512	0.003	-0.561	-1.246	0.001

Interaction energy analysis for fragmet #1(A:-1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.149 / q_NPA : 0.036

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	0	PHE	0	-0.112	0.074	3.315	-0.482	-0.405	0.013	0.257	-0.348	0.000
5	A	1	PHE	0	0.033	-0.084	3.856	1.334	2.651	-0.010	-0.693	-0.613	0.001
6	A	1	PHE	0	-0.082	0.084	4.807	-0.232	-0.094	-0.001	-0.029	-0.108	0.000
7	A	2	THR	0	0.015	-0.090	6.208	-0.127	-0.127	0.000	0.000	0.000	0.000
8	A	2	THR	0	-0.055	0.034	8.943	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	3	LEU	0	0.122	-0.101	9.926	-0.083	-0.083	0.000	0.000	0.000	0.000
10	A	3	LEU	0	-0.034	0.129	13.356	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	4	GLU	0	0.129	-0.109	12.716	-0.077	-0.077	0.000	0.000	0.000	0.000
12	A	4	GLU	-1	-1.001	-0.836	12.901	0.409	0.409	0.000	0.000	0.000	0.000
13	A	5	ASP	0	0.034	-0.124	9.480	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	5	ASP	-1	-0.849	-0.775	8.287	0.865	0.865	0.000	0.000	0.000	0.000
15	A	6	PHE	0	0.066	-0.090	10.950	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	6	PHE	0	-0.091	0.087	10.635	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	7	VAL	0	0.044	-0.109	13.575	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	7	VAL	0	-0.079	0.125	15.872	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	8	GLY	0	-0.008	-0.123	15.934	0.024	0.024	0.000	0.000	0.000	0.000
20	A	9	ASP	0	0.086	0.024	18.673	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	9	ASP	-1	-0.867	-0.772	22.359	0.075	0.075	0.000	0.000	0.000	0.000
22	A	10	TRP	0	0.075	-0.104	19.094	0.016	0.016	0.000	0.000	0.000	0.000
23	A	10	TRP	0	-0.126	0.101	12.765	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	11	ARG	0	0.099	-0.086	20.107	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	11	ARG	1	0.771	0.996	21.762	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	12	GLN	0	0.168	-0.061	20.994	0.000	0.000	0.000	0.000	0.000	0.000
27	A	12	GLN	0	-0.086	0.092	22.333	0.006	0.006	0.000	0.000	0.000	0.000
28	A	13	THR	0	-0.106	-0.136	20.906	0.013	0.013	0.000	0.000	0.000	0.000
29	A	13	THR	0	-0.014	0.080	19.014	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	14	ALA	0	0.153	-0.061	21.231	0.006	0.006	0.000	0.000	0.000	0.000
31	A	14	ALA	0	-0.062	0.106	20.624	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	15	GLY	0	-0.041	-0.124	21.836	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	16	TYR	0	0.055	-0.008	22.930	0.008	0.008	0.000	0.000	0.000	0.000
34	A	16	TYR	0	-0.050	0.113	23.585	0.001	0.001	0.000	0.000	0.000	0.000
35	A	17	ASN	0	0.043	-0.032	24.801	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	17	ASN	0	-0.108	0.043	26.318	0.006	0.006	0.000	0.000	0.000	0.000
37	A	18	LEU	0	0.211	-0.074	25.826	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	18	LEU	0	-0.121	0.100	23.700	0.001	0.001	0.000	0.000	0.000	0.000
39	A	19	ASP	0	0.145	-0.094	26.821	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	19	ASP	-1	-0.935	-0.811	29.386	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	20	GLN	0	0.097	-0.111	30.390	0.005	0.005	0.000	0.000	0.000	0.000
42	A	20	GLN	0	-0.022	0.124	30.605	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	21	VAL	0	0.062	-0.104	28.016	0.004	0.004	0.000	0.000	0.000	0.000
44	A	21	VAL	0	-0.107	0.106	26.360	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	22	LEU	0	0.079	-0.102	29.553	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	22	LEU	0	-0.060	0.110	27.621	0.001	0.001	0.000	0.000	0.000	0.000
47	A	23	GLU	0	0.101	-0.097	30.952	0.003	0.003	0.000	0.000	0.000	0.000
48	A	23	GLU	-1	-0.992	-0.840	34.299	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	24	GLN	0	0.024	-0.120	33.622	0.005	0.005	0.000	0.000	0.000	0.000
50	A	24	GLN	0	-0.135	0.074	30.404	0.000	0.000	0.000	0.000	0.000	0.000
51	A	25	GLY	0	-0.017	-0.107	31.881	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	26	GLY	0	-0.022	-0.020	32.773	0.002	0.002	0.000	0.000	0.000	0.000
53	A	27	VAL	0	-0.054	-0.032	32.929	0.005	0.005	0.000	0.000	0.000	0.000
54	A	27	VAL	0	-0.077	0.094	30.947	0.000	0.000	0.000	0.000	0.000	0.000
55	A	28	SER	0	0.115	-0.070	32.923	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	28	SER	0	-0.027	0.070	35.132	0.000	0.000	0.000	0.000	0.000	0.000
57	A	29	SER	0	0.057	-0.057	33.372	0.003	0.003	0.000	0.000	0.000	0.000
58	A	29	SER	0	-0.032	0.073	32.377	0.002	0.002	0.000	0.000	0.000	0.000
59	A	30	LEU	0	0.113	-0.078	34.444	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	30	LEU	0	-0.080	0.097	37.258	0.000	0.000	0.000	0.000	0.000	0.000
61	A	31	PHE	0	0.043	-0.094	35.255	0.001	0.001	0.000	0.000	0.000	0.000
62	A	31	PHE	0	-0.057	0.088	33.704	0.000	0.000	0.000	0.000	0.000	0.000
63	A	32	GLN	0	0.180	-0.071	34.900	0.002	0.002	0.000	0.000	0.000	0.000
64	A	32	GLN	0	-0.178	0.059	33.286	0.000	0.000	0.000	0.000	0.000	0.000
65	A	33	ASN	0	0.072	-0.076	35.907	0.000	0.000	0.000	0.000	0.000	0.000
66	A	33	ASN	0	-0.121	0.066	37.700	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	34	LEU	0	0.000	-0.100	39.239	0.000	0.000	0.000	0.000	0.000	0.000
68	A	34	LEU	0	-0.096	0.079	40.493	0.001	0.001	0.000	0.000	0.000	0.000
69	A	35	GLY	0	0.057	-0.096	38.784	0.002	0.002	0.000	0.000	0.000	0.000
70	A	36	VAL	0	0.054	0.000	38.379	0.000	0.000	0.000	0.000	0.000	0.000
71	A	36	VAL	0	-0.090	0.099	37.367	0.000	0.000	0.000	0.000	0.000	0.000
72	A	37	SER	0	0.085	-0.089	34.982	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	37	SER	0	-0.028	0.094	35.226	0.000	0.000	0.000	0.000	0.000	0.000
74	A	38	VAL	0	-0.007	-0.098	33.158	0.004	0.004	0.000	0.000	0.000	0.000
75	A	38	VAL	0	-0.054	0.094	31.398	0.000	0.000	0.000	0.000	0.000	0.000
76	A	39	THR	0	0.030	-0.111	29.323	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	39	THR	0	-0.039	0.086	27.723	0.001	0.001	0.000	0.000	0.000	0.000
78	A	40	PRO	0	-0.057	-0.112	26.125	0.006	0.006	0.000	0.000	0.000	0.000
79	A	41	ILE	0	0.101	0.016	24.606	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	41	ILE	0	-0.092	0.099	23.910	0.002	0.002	0.000	0.000	0.000	0.000
81	A	42	GLN	0	0.155	-0.082	22.157	0.005	0.005	0.000	0.000	0.000	0.000
82	A	42	GLN	0	-0.104	0.099	19.934	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	43	ARG	0	0.149	-0.067	21.293	0.006	0.006	0.000	0.000	0.000	0.000
84	A	43	ARG	1	0.692	0.936	22.843	-0.076	-0.076	0.000	0.000	0.000	0.000
85	A	44	ILE	0	0.050	-0.125	18.827	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	44	ILE	0	-0.089	0.112	17.177	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	45	VAL	0	0.042	-0.097	19.729	0.022	0.022	0.000	0.000	0.000	0.000
88	A	45	VAL	0	-0.081	0.090	21.501	0.000	0.000	0.000	0.000	0.000	0.000
89	A	46	LEU	0	0.156	-0.079	19.343	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	46	LEU	0	-0.028	0.128	16.199	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	47	SER	0	0.027	-0.114	20.025	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	47	SER	0	-0.077	0.077	22.824	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	48	GLY	0	-0.035	-0.096	22.190	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	49	GLU	0	0.091	0.015	20.447	0.014	0.014	0.000	0.000	0.000	0.000
95	A	49	GLU	-1	-0.987	-0.846	19.478	0.140	0.140	0.000	0.000	0.000	0.000
96	A	50	ASN	0	0.051	-0.102	18.150	0.038	0.038	0.000	0.000	0.000	0.000
97	A	50	ASN	0	-0.097	0.068	19.320	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	51	GLY	0	0.090	-0.087	19.196	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	52	LEU	0	0.009	-0.027	19.311	0.033	0.033	0.000	0.000	0.000	0.000
100	A	52	LEU	0	-0.055	0.104	16.174	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	53	LYS	0	0.127	-0.083	20.455	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	53	LYS	1	0.750	1.013	24.226	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	54	ILE	0	0.072	-0.087	22.285	0.016	0.016	0.000	0.000	0.000	0.000
104	A	54	ILE	0	-0.106	0.088	19.597	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	55	ASP	0	0.068	-0.097	23.365	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	55	ASP	-1	-0.897	-0.810	26.216	0.034	0.034	0.000	0.000	0.000	0.000
107	A	56	ILE	0	0.083	-0.086	25.466	0.008	0.008	0.000	0.000	0.000	0.000
108	A	56	ILE	0	-0.071	0.105	24.346	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	57	HIS	0	0.120	-0.061	27.046	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	57	HIS	0	-0.070	0.091	26.391	0.001	0.001	0.000	0.000	0.000	0.000
111	A	58	VAL	0	0.090	-0.107	28.980	0.001	0.001	0.000	0.000	0.000	0.000
112	A	58	VAL	0	-0.102	0.106	29.975	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	59	ILE	0	0.127	-0.091	30.840	0.001	0.001	0.000	0.000	0.000	0.000
114	A	59	ILE	0	-0.100	0.100	29.947	0.001	0.001	0.000	0.000	0.000	0.000
115	A	60	ILE	0	0.062	-0.114	32.696	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	60	ILE	0	-0.071	0.099	34.990	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	61	PRO	0	0.033	-0.083	35.855	0.004	0.004	0.000	0.000	0.000	0.000
118	A	62	TYR	0	0.076	-0.013	38.668	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	62	TYR	0	-0.115	0.086	40.950	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	63	GLU	0	0.106	-0.082	41.974	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	63	GLU	-1	-0.987	-0.837	41.874	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	64	GLY	0	-0.072	-0.144	41.688	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	65	LEU	0	0.065	-0.019	42.948	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	65	LEU	0	-0.114	0.120	40.950	0.000	0.000	0.000	0.000	0.000	0.000
125	A	66	SER	0	0.026	-0.095	43.923	0.002	0.002	0.000	0.000	0.000	0.000
126	A	66	SER	0	-0.034	0.081	47.174	0.000	0.000	0.000	0.000	0.000	0.000
127	A	67	GLY	0	0.038	-0.090	46.425	0.000	0.000	0.000	0.000	0.000	0.000
128	A	68	ASP	0	0.035	-0.015	48.273	0.001	0.001	0.000	0.000	0.000	0.000
129	A	68	ASP	-1	-0.920	-0.843	48.452	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	69	GLN	0	0.053	-0.104	44.134	0.000	0.000	0.000	0.000	0.000	0.000
131	A	69	GLN	0	-0.031	0.108	42.977	0.001	0.001	0.000	0.000	0.000	0.000
132	A	70	MET	0	0.115	-0.094	43.411	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	70	MET	0	-0.066	0.135	42.598	0.000	0.000	0.000	0.000	0.000	0.000
134	A	71	GLY	0	0.030	-0.082	44.257	0.001	0.001	0.000	0.000	0.000	0.000
135	A	72	GLN	0	0.027	-0.024	44.616	0.001	0.001	0.000	0.000	0.000	0.000
136	A	72	GLN	0	-0.065	0.101	43.920	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	73	ILE	0	0.087	-0.098	40.623	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	73	ILE	0	-0.080	0.107	38.854	0.000	0.000	0.000	0.000	0.000	0.000
139	A	74	GLU	0	0.058	-0.138	40.926	0.000	0.000	0.000	0.000	0.000	0.000
140	A	74	GLU	-1	-0.989	-0.840	43.631	0.005	0.005	0.000	0.000	0.000	0.000
141	A	75	LYS	0	0.049	-0.087	43.118	0.002	0.002	0.000	0.000	0.000	0.000
142	A	75	LYS	1	0.799	1.009	45.578	0.003	0.003	0.000	0.000	0.000	0.000
143	A	76	ILE	0	0.053	-0.093	41.267	0.001	0.001	0.000	0.000	0.000	0.000
144	A	76	ILE	0	-0.106	0.095	39.160	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	77	PHE	0	0.036	-0.122	38.061	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	77	PHE	0	-0.052	0.098	35.792	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	78	LYS	0	0.057	-0.054	38.664	0.002	0.002	0.000	0.000	0.000	0.000
148	A	78	LYS	1	0.849	1.036	40.638	0.000	0.000	0.000	0.000	0.000	0.000
149	A	79	VAL	0	0.079	-0.128	38.849	0.000	0.000	0.000	0.000	0.000	0.000
150	A	79	VAL	0	-0.123	0.093	37.811	0.000	0.000	0.000	0.000	0.000	0.000
151	A	80	VAL	0	0.117	-0.098	37.860	0.000	0.000	0.000	0.000	0.000	0.000
152	A	80	VAL	0	-0.054	0.131	39.835	0.000	0.000	0.000	0.000	0.000	0.000
153	A	81	TYR	0	-0.012	-0.130	36.657	0.001	0.001	0.000	0.000	0.000	0.000
154	A	81	TYR	0	-0.091	0.076	35.507	0.003	0.003	0.000	0.000	0.000	0.000
155	A	82	PRO	0	0.080	-0.072	37.557	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	83	VAL	0	0.037	0.002	35.480	0.003	0.003	0.000	0.000	0.000	0.000
157	A	83	VAL	0	-0.143	0.062	33.649	0.000	0.000	0.000	0.000	0.000	0.000
158	A	84	ASP	0	0.039	-0.069	36.538	0.004	0.004	0.000	0.000	0.000	0.000
159	A	84	ASP	-1	-0.836	-0.815	36.258	0.023	0.023	0.000	0.000	0.000	0.000
160	A	85	ASP	0	0.105	-0.118	38.800	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	85	ASP	-1	-0.992	-0.857	42.393	0.024	0.024	0.000	0.000	0.000	0.000
162	A	86	HIS	0	0.043	-0.097	40.096	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	86	HIS	0	-0.097	0.078	39.099	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	87	HIS	0	0.053	-0.093	36.663	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	87	HIS	0	-0.123	0.034	36.050	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	88	PHE	0	0.112	-0.052	37.577	0.004	0.004	0.000	0.000	0.000	0.000
167	A	88	PHE	0	-0.085	0.078	38.631	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	89	LYS	0	0.041	-0.086	33.849	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	89	LYS	1	0.819	1.009	30.669	-0.034	-0.034	0.000	0.000	0.000	0.000
170	A	90	VAL	0	0.070	-0.078	34.201	0.002	0.002	0.000	0.000	0.000	0.000
171	A	90	VAL	0	-0.035	0.104	33.955	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	91	ILE	0	0.066	-0.111	31.284	0.000	0.000	0.000	0.000	0.000	0.000
173	A	91	ILE	0	-0.084	0.088	29.739	0.001	0.001	0.000	0.000	0.000	0.000
174	A	92	LEU	0	0.010	-0.115	30.508	0.002	0.002	0.000	0.000	0.000	0.000
175	A	92	LEU	0	-0.052	0.106	30.072	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	93	HIS	0	0.116	-0.086	28.723	0.000	0.000	0.000	0.000	0.000	0.000
177	A	93	HIS	0	-0.109	0.087	26.824	0.000	0.000	0.000	0.000	0.000	0.000
178	A	94	TYR	0	0.073	-0.081	25.197	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	94	TYR	0	-0.166	0.012	22.622	0.001	0.001	0.000	0.000	0.000	0.000
180	A	95	GLY	0	0.081	-0.075	26.334	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	96	THR	0	0.003	0.005	24.854	0.005	0.005	0.000	0.000	0.000	0.000
182	A	96	THR	0	-0.044	0.047	25.352	0.005	0.005	0.000	0.000	0.000	0.000
183	A	97	LEU	0	0.013	-0.103	21.898	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	97	LEU	0	-0.070	0.082	20.183	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	98	VAL	0	0.159	-0.070	22.102	0.020	0.020	0.000	0.000	0.000	0.000
186	A	98	VAL	0	-0.093	0.115	23.200	0.000	0.000	0.000	0.000	0.000	0.000
187	A	99	ILE	0	0.070	-0.081	18.468	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	99	ILE	0	-0.128	0.079	16.595	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	100	ASP	0	0.051	-0.122	18.448	0.002	0.002	0.000	0.000	0.000	0.000
190	A	100	ASP	-1	-0.786	-0.739	22.002	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	101	GLY	0	-0.046	-0.122	20.788	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	102	VAL	0	-0.022	-0.051	21.546	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	102	VAL	0	-0.106	0.086	23.825	0.001	0.001	0.000	0.000	0.000	0.000
194	A	103	THR	0	0.059	-0.099	24.895	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	103	THR	0	-0.069	0.050	25.166	0.005	0.005	0.000	0.000	0.000	0.000
196	A	104	PRO	0	-0.059	-0.124	25.801	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	105	ASN	0	0.052	0.006	25.953	0.010	0.010	0.000	0.000	0.000	0.000
198	A	105	ASN	0	-0.093	0.089	23.591	0.012	0.012	0.000	0.000	0.000	0.000
199	A	106	MET	0	0.135	-0.097	27.395	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	106	MET	0	-0.105	0.115	30.800	0.000	0.000	0.000	0.000	0.000	0.000
201	A	107	ILE	0	0.079	-0.099	27.460	0.008	0.008	0.000	0.000	0.000	0.000
202	A	107	ILE	0	-0.155	0.080	24.804	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	108	ASP	0	0.120	-0.114	28.411	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	108	ASP	-1	-0.930	-0.825	31.007	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	109	TYR	0	0.035	-0.096	29.161	0.001	0.001	0.000	0.000	0.000	0.000
206	A	109	TYR	0	-0.076	0.086	24.983	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	110	PHE	0	0.011	-0.111	30.467	0.002	0.002	0.000	0.000	0.000	0.000
208	A	110	PHE	0	-0.055	0.105	27.153	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	111	GLY	0	0.021	-0.103	32.358	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	112	ARG	0	0.010	-0.020	35.209	0.005	0.005	0.000	0.000	0.000	0.000
211	A	112	ARG	1	0.853	1.048	36.147	0.039	0.039	0.000	0.000	0.000	0.000
212	A	113	PRO	0	0.000	-0.106	32.618	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	114	TYR	0	0.010	0.008	31.160	0.001	0.001	0.000	0.000	0.000	0.000
214	A	114	TYR	0	-0.052	0.090	25.341	0.000	0.000	0.000	0.000	0.000	0.000
215	A	115	GLU	0	0.105	-0.124	29.850	0.004	0.004	0.000	0.000	0.000	0.000
216	A	115	GLU	-1	-0.992	-0.822	30.084	-0.040	-0.040	0.000	0.000	0.000	0.000
217	A	116	GLY	0	-0.015	-0.132	25.721	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	117	ILE	0	0.093	-0.003	24.388	0.014	0.014	0.000	0.000	0.000	0.000
219	A	117	ILE	0	-0.079	0.124	22.692	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	118	ALA	0	0.111	-0.103	20.562	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	118	ALA	0	-0.069	0.115	20.024	0.004	0.004	0.000	0.000	0.000	0.000
222	A	119	VAL	0	0.073	-0.110	17.644	0.030	0.030	0.000	0.000	0.000	0.000
223	A	119	VAL	0	-0.074	0.101	15.811	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	120	PHE	0	0.085	-0.091	13.713	-0.025	-0.025	0.000	0.000	0.000	0.000
225	A	120	PHE	0	-0.060	0.097	8.987	-0.019	-0.019	0.000	0.000	0.000	0.000
226	A	121	ASP	0	-0.006	-0.113	11.481	0.088	0.088	0.000	0.000	0.000	0.000
227	A	121	ASP	-1	-0.860	-0.804	10.018	-0.790	-0.790	0.000	0.000	0.000	0.000
228	A	122	GLY	0	0.013	-0.110	7.852	-0.141	-0.141	0.000	0.000	0.000	0.000
229	A	123	LYS	0	0.080	-0.023	6.470	-0.036	-0.036	0.000	0.000	0.000	0.000
230	A	123	LYS	1	0.738	0.984	3.750	5.690	5.962	0.001	-0.096	-0.177	0.000
231	A	124	LYS	0	0.103	-0.110	7.270	0.189	0.189	0.000	0.000	0.000	0.000
232	A	124	LYS	1	0.690	1.000	10.357	0.465	0.465	0.000	0.000	0.000	0.000
233	A	125	ILE	0	0.099	-0.100	10.924	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	125	ILE	0	-0.095	0.119	13.207	0.007	0.007	0.000	0.000	0.000	0.000
235	A	126	THR	0	-0.004	-0.093	14.391	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	126	THR	0	-0.048	0.043	15.308	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	127	VAL	0	0.092	-0.097	17.249	0.010	0.010	0.000	0.000	0.000	0.000
238	A	127	VAL	0	-0.066	0.153	19.624	0.002	0.002	0.000	0.000	0.000	0.000
239	A	128	THR	0	-0.001	-0.092	20.961	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	128	THR	0	-0.051	0.043	21.700	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	129	GLY	0	0.028	-0.075	23.751	0.010	0.010	0.000	0.000	0.000	0.000
242	A	130	THR	0	-0.048	-0.010	27.560	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	130	THR	0	-0.013	0.070	31.176	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	131	LEU	0	0.156	-0.057	30.810	0.007	0.007	0.000	0.000	0.000	0.000
245	A	131	LEU	0	-0.080	0.103	29.909	0.000	0.000	0.000	0.000	0.000	0.000
246	A	132	TRP	0	0.162	-0.052	32.581	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	132	TRP	0	-0.089	0.085	36.234	0.001	0.001	0.000	0.000	0.000	0.000
248	A	133	ASN	0	-0.039	-0.106	35.949	0.003	0.003	0.000	0.000	0.000	0.000
249	A	133	ASN	0	-0.092	0.051	35.134	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	134	GLY	0	0.013	-0.101	35.794	0.000	0.000	0.000	0.000	0.000	0.000
251	A	135	ASN	0	0.079	0.022	33.099	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	135	ASN	0	-0.120	0.078	32.197	0.001	0.001	0.000	0.000	0.000	0.000
253	A	136	LYS	0	0.181	-0.081	29.740	0.005	0.005	0.000	0.000	0.000	0.000
254	A	136	LYS	1	0.776	1.053	25.377	0.138	0.138	0.000	0.000	0.000	0.000
255	A	137	ILE	0	0.050	-0.113	26.825	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	137	ILE	0	-0.079	0.115	25.585	0.001	0.001	0.000	0.000	0.000	0.000
257	A	138	ILE	0	0.121	-0.096	22.435	0.006	0.006	0.000	0.000	0.000	0.000
258	A	138	ILE	0	-0.124	0.069	20.408	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	139	ASP	0	0.013	-0.070	20.885	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	139	ASP	-1	-0.843	-0.776	20.922	-0.099	-0.099	0.000	0.000	0.000	0.000
261	A	140	GLU	0	0.137	-0.097	16.673	0.005	0.005	0.000	0.000	0.000	0.000
262	A	140	GLU	-1	-0.874	-0.785	15.588	-0.357	-0.357	0.000	0.000	0.000	0.000
263	A	141	ARG	0	0.100	-0.077	14.847	0.011	0.011	0.000	0.000	0.000	0.000
264	A	141	ARG	1	0.746	0.986	14.794	0.088	0.088	0.000	0.000	0.000	0.000
265	A	142	LEU	0	0.139	-0.072	10.791	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	142	LEU	0	-0.133	0.074	8.428	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	143	ILE	0	0.057	-0.103	8.715	0.031	0.031	0.000	0.000	0.000	0.000
268	A	143	ILE	0	-0.052	0.134	7.668	0.010	0.010	0.000	0.000	0.000	0.000
269	A	144	ASN	0	0.109	-0.084	7.264	-0.197	-0.197	0.000	0.000	0.000	0.000
270	A	144	ASN	0	-0.154	0.040	10.224	-0.075	-0.075	0.000	0.000	0.000	0.000
271	A	145	PRO	0	0.016	-0.114	6.108	0.109	0.109	0.000	0.000	0.000	0.000
272	A	146	ASP	0	0.030	0.002	7.103	0.133	0.133	0.000	0.000	0.000	0.000
273	A	146	ASP	-1	-0.855	-0.777	11.468	-0.080	-0.080	0.000	0.000	0.000	0.000
274	A	147	GLY	0	-0.042	-0.107	9.275	0.069	0.069	0.000	0.000	0.000	0.000
275	A	148	SER	0	0.013	0.015	10.272	0.028	0.028	0.000	0.000	0.000	0.000
276	A	148	SER	0	-0.063	0.036	12.581	-0.026	-0.026	0.000	0.000	0.000	0.000
277	A	149	LEU	0	0.137	-0.098	11.501	-0.034	-0.034	0.000	0.000	0.000	0.000
278	A	149	LEU	0	-0.149	0.094	13.518	0.003	0.003	0.000	0.000	0.000	0.000
279	A	150	LEU	0	0.131	-0.101	13.039	0.033	0.033	0.000	0.000	0.000	0.000
280	A	150	LEU	0	-0.143	0.087	13.514	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	151	PHE	0	0.102	-0.081	14.888	-0.030	-0.030	0.000	0.000	0.000	0.000
282	A	151	PHE	0	-0.139	0.078	18.002	0.009	0.009	0.000	0.000	0.000	0.000
283	A	152	ARG	0	0.125	-0.087	17.723	0.017	0.017	0.000	0.000	0.000	0.000
284	A	152	ARG	1	0.734	0.992	15.022	0.324	0.324	0.000	0.000	0.000	0.000
285	A	153	VAL	0	0.047	-0.107	19.520	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	153	VAL	0	-0.041	0.113	22.820	0.002	0.002	0.000	0.000	0.000	0.000
287	A	154	THR	0	0.025	-0.078	22.697	0.001	0.001	0.000	0.000	0.000	0.000
288	A	154	THR	0	-0.041	0.073	21.610	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	155	ILE	0	0.138	-0.076	24.366	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	155	ILE	0	-0.072	0.110	27.093	0.002	0.002	0.000	0.000	0.000	0.000
291	A	156	ASN	0	0.030	-0.097	28.039	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	156	ASN	0	-0.077	0.087	31.540	0.001	0.001	0.000	0.000	0.000	0.000
293	A	157	GLY	0	0.023	-0.106	26.795	0.001	0.001	0.000	0.000	0.000	0.000
294	A	158	VAL	0	0.053	-0.010	26.944	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	158	VAL	0	-0.073	0.120	28.620	0.001	0.001	0.000	0.000	0.000	0.000
296	A	159	THR	0	0.037	-0.095	23.634	0.007	0.007	0.000	0.000	0.000	0.000
297	A	159	THR	0	-0.041	0.072	21.516	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	160	GLY	0	0.017	-0.099	23.656	0.006	0.006	0.000	0.000	0.000	0.000
299	A	161	TRP	0	0.003	0.006	20.218	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	161	TRP	0	-0.062	0.083	19.392	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	162	ARG	0	0.107	-0.095	20.350	0.006	0.006	0.000	0.000	0.000	0.000
302	A	162	ARG	1	0.797	1.002	21.246	0.064	0.064	0.000	0.000	0.000	0.000
303	A	163	LEU	0	0.155	-0.057	17.394	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	163	LEU	0	-0.098	0.098	14.987	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	164	CYS	0	0.030	-0.138	16.960	0.010	0.010	0.000	0.000	0.000	0.000
306	A	164	CYS	0	-0.091	0.103	17.699	0.003	0.003	0.000	0.000	0.000	0.000
307	A	165	GLU	0	0.105	-0.074	16.329	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	165	GLU	-1	-0.888	-0.795	18.011	0.033	0.033	0.000	0.000	0.000	0.000
309	A	166	ARG	0	0.132	-0.098	16.457	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	166	ARG	1	0.780	1.042	11.693	-0.235	-0.235	0.000	0.000	0.000	0.000
311	A	167	ILE	0	0.039	-0.109	17.683	0.007	0.007	0.000	0.000	0.000	0.000
312	A	167	ILE	0	-0.096	0.083	21.958	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	168	LEU	0	-0.111	-0.153	18.971	0.019	0.019	0.000	0.000	0.000	0.000
314	A	168	LEU	0	0.080	0.056	20.133	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:GLU)