FMO DATABASE

FMODB ID: NZ3JQ

Calculation Name: 2HQ4-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HQ4

Chain ID: A

ChEMBL ID:

UniProt ID: O59278

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	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	304
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1793865.788922
FMO2-HF: Nuclear repulsion	1727162.432427
FMO2-HF: Total energy	-66703.356496
FMO2-MP2: Total energy	-66900.405291

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:-8:ASP)

Summations of interaction energy for fragment #1(A:-8:ASP)

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.
-8.045	-6.398	4.559	-2.957	-3.251	-0.001

Interaction energy analysis for fragmet #1(A:-8:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.129 / q_NPA : 0.004

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	-7	LEU	0	-0.099	0.089	3.355	-0.522	0.060	0.031	-0.280	-0.333	0.001
5	A	-6	TYR	0	0.140	-0.071	3.814	-3.041	-1.667	-0.012	-0.848	-0.515	0.005
6	A	-6	TYR	0	-0.108	0.082	7.938	0.168	0.168	0.000	0.000	0.000	0.000
7	A	-5	PHE	0	0.026	-0.117	7.040	0.671	0.671	0.000	0.000	0.000	0.000
8	A	-5	PHE	0	-0.031	0.151	5.118	0.116	0.116	0.000	0.000	0.000	0.000
9	A	-4	GLN	0	0.140	-0.088	9.422	-0.237	-0.237	0.000	0.000	0.000	0.000
10	A	-4	GLN	0	-0.130	0.087	13.657	0.052	0.052	0.000	0.000	0.000	0.000
11	A	-3	GLY	0	0.063	-0.076	12.811	0.084	0.084	0.000	0.000	0.000	0.000
12	A	-2	GLY	0	-0.028	-0.028	14.082	0.053	0.053	0.000	0.000	0.000	0.000
13	A	-1	SER	0	-0.009	0.033	15.938	0.041	0.041	0.000	0.000	0.000	0.000
14	A	-1	SER	0	-0.061	0.045	14.980	0.022	0.022	0.000	0.000	0.000	0.000
15	A	0	GLY	0	0.032	-0.096	15.184	0.056	0.056	0.000	0.000	0.000	0.000
16	A	1	MET	0	0.105	-0.017	16.142	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	1	MET	0	-0.083	0.123	18.693	0.001	0.001	0.000	0.000	0.000	0.000
18	A	2	GLN	0	0.109	-0.109	16.741	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	2	GLN	0	-0.151	0.086	14.912	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	3	CYS	0	-0.015	-0.123	17.061	0.037	0.037	0.000	0.000	0.000	0.000
21	A	3	CYS	0	-0.257	0.187	17.486	0.000	0.000	0.000	0.000	0.000	0.000
22	A	4	GLU	0	0.164	-0.076	17.600	0.055	0.055	0.000	0.000	0.000	0.000
23	A	4	GLU	-1	-0.901	-0.799	17.493	-0.282	-0.282	0.000	0.000	0.000	0.000
24	A	5	GLU	0	0.135	-0.092	17.353	-0.054	-0.054	0.000	0.000	0.000	0.000
25	A	5	GLU	-1	-0.933	-0.800	17.673	-0.534	-0.534	0.000	0.000	0.000	0.000
26	A	6	LYS	0	0.020	-0.101	13.657	-0.047	-0.047	0.000	0.000	0.000	0.000
27	A	6	LYS	1	0.738	0.981	12.580	0.671	0.671	0.000	0.000	0.000	0.000
28	A	7	LEU	0	0.138	-0.098	12.251	-0.155	-0.155	0.000	0.000	0.000	0.000
29	A	7	LEU	0	-0.148	0.096	12.621	0.029	0.029	0.000	0.000	0.000	0.000
30	A	8	GLU	0	0.030	-0.117	12.284	0.091	0.091	0.000	0.000	0.000	0.000
31	A	8	GLU	-1	-0.875	-0.819	10.555	-1.381	-1.381	0.000	0.000	0.000	0.000
32	A	9	VAL	0	0.057	-0.103	12.315	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	9	VAL	0	-0.066	0.118	15.031	0.013	0.013	0.000	0.000	0.000	0.000
34	A	10	PHE	0	0.149	-0.049	13.222	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	10	PHE	0	-0.152	0.082	10.551	0.001	0.001	0.000	0.000	0.000	0.000
36	A	11	GLU	0	0.165	-0.100	14.521	0.060	0.060	0.000	0.000	0.000	0.000
37	A	11	GLU	-1	-0.988	-0.849	16.636	-0.089	-0.089	0.000	0.000	0.000	0.000
38	A	12	ASN	0	0.011	-0.089	14.639	0.034	0.034	0.000	0.000	0.000	0.000
39	A	12	ASN	0	-0.139	0.039	13.029	-0.087	-0.087	0.000	0.000	0.000	0.000
40	A	13	GLY	0	0.020	-0.138	11.138	0.155	0.155	0.000	0.000	0.000	0.000
41	A	14	PHE	0	0.020	0.026	10.318	-0.093	-0.093	0.000	0.000	0.000	0.000
42	A	14	PHE	0	-0.056	0.087	11.152	0.070	0.070	0.000	0.000	0.000	0.000
43	A	15	LYS	0	0.166	-0.112	7.884	0.382	0.382	0.000	0.000	0.000	0.000
44	A	15	LYS	1	0.716	1.021	6.230	2.453	2.453	0.000	0.000	0.000	0.000
45	A	16	ASP	0	0.130	-0.065	8.550	-0.114	-0.114	0.000	0.000	0.000	0.000
46	A	16	ASP	-1	-0.874	-0.789	10.558	-0.374	-0.374	0.000	0.000	0.000	0.000
47	A	17	GLU	0	0.067	-0.133	8.779	0.085	0.085	0.000	0.000	0.000	0.000
48	A	17	GLU	-1	-0.917	-0.803	7.718	-2.262	-2.262	0.000	0.000	0.000	0.000
49	A	18	LYS	0	0.118	-0.082	9.726	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	18	LYS	1	0.707	0.973	14.123	0.298	0.298	0.000	0.000	0.000	0.000
51	A	19	PHE	0	-0.003	-0.119	12.020	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	19	PHE	0	-0.109	0.083	12.094	0.027	0.027	0.000	0.000	0.000	0.000
53	A	20	ASN	0	0.215	-0.009	7.748	0.206	0.206	0.000	0.000	0.000	0.000
54	A	20	ASN	0	-0.137	0.046	6.015	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	21	VAL	0	0.021	-0.122	7.538	0.496	0.496	0.000	0.000	0.000	0.000
56	A	21	VAL	0	-0.075	0.080	9.485	0.027	0.027	0.000	0.000	0.000	0.000
57	A	22	GLU	0	0.081	-0.114	4.783	-0.613	-0.591	-0.002	-0.008	-0.012	0.000
58	A	22	GLU	-1	-0.838	-0.766	2.716	-3.763	-2.571	1.006	-1.077	-1.121	-0.014
59	A	23	VAL	0	0.137	-0.092	6.207	0.933	0.933	0.000	0.000	0.000	0.000
60	A	23	VAL	0	-0.133	0.087	9.360	0.005	0.005	0.000	0.000	0.000	0.000
61	A	24	LYS	0	0.123	-0.079	8.436	-0.355	-0.355	0.000	0.000	0.000	0.000
62	A	24	LYS	1	0.740	1.006	7.444	-0.173	-0.173	0.000	0.000	0.000	0.000
63	A	25	PHE	0	-0.010	-0.096	10.360	0.238	0.238	0.000	0.000	0.000	0.000
64	A	25	PHE	0	-0.042	0.107	14.200	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	26	TYR	0	0.090	-0.079	13.739	-0.106	-0.106	0.000	0.000	0.000	0.000
66	A	26	TYR	0	-0.047	0.092	11.161	0.026	0.026	0.000	0.000	0.000	0.000
67	A	27	GLY	0	0.045	-0.100	16.223	0.034	0.034	0.000	0.000	0.000	0.000
68	A	28	ASN	0	0.102	0.030	19.906	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	28	ASN	0	-0.186	0.017	22.379	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	29	ASP	0	0.173	-0.082	19.866	0.044	0.044	0.000	0.000	0.000	0.000
71	A	29	ASP	-1	-0.900	-0.783	20.824	0.144	0.144	0.000	0.000	0.000	0.000
72	A	30	ALA	0	0.039	-0.111	17.737	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	30	ALA	0	-0.056	0.094	16.817	0.019	0.019	0.000	0.000	0.000	0.000
74	A	31	ARG	0	0.051	-0.124	18.013	0.038	0.038	0.000	0.000	0.000	0.000
75	A	31	ARG	1	0.810	1.043	18.096	-0.074	-0.074	0.000	0.000	0.000	0.000
76	A	32	LYS	0	0.115	-0.108	19.017	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	32	LYS	1	0.835	1.051	22.619	-0.094	-0.094	0.000	0.000	0.000	0.000
78	A	33	VAL	0	0.058	-0.073	18.323	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	33	VAL	0	-0.084	0.085	16.799	0.006	0.006	0.000	0.000	0.000	0.000
80	A	34	LEU	0	0.096	-0.092	15.414	0.024	0.024	0.000	0.000	0.000	0.000
81	A	34	LEU	0	-0.107	0.109	13.230	0.009	0.009	0.000	0.000	0.000	0.000
82	A	35	LEU	0	0.077	-0.109	16.156	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	35	LEU	0	-0.059	0.108	19.361	0.002	0.002	0.000	0.000	0.000	0.000
84	A	36	ALA	0	0.126	-0.081	19.086	-0.040	-0.040	0.000	0.000	0.000	0.000
85	A	36	ALA	0	-0.057	0.098	19.883	0.005	0.005	0.000	0.000	0.000	0.000
86	A	37	MET	0	0.033	-0.103	15.337	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	37	MET	0	-0.115	0.068	11.909	0.031	0.031	0.000	0.000	0.000	0.000
88	A	38	ILE	0	0.056	-0.096	16.133	0.004	0.004	0.000	0.000	0.000	0.000
89	A	38	ILE	0	-0.057	0.115	15.091	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	39	TYR	0	0.153	-0.091	16.951	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	39	TYR	0	-0.101	0.097	21.299	0.006	0.006	0.000	0.000	0.000	0.000
92	A	40	GLU	0	0.098	-0.110	19.399	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	40	GLU	-1	-0.925	-0.787	18.028	0.286	0.286	0.000	0.000	0.000	0.000
94	A	41	LEU	0	-0.039	-0.130	16.002	0.007	0.007	0.000	0.000	0.000	0.000
95	A	41	LEU	0	-0.106	0.079	12.883	0.016	0.016	0.000	0.000	0.000	0.000
96	A	42	TYR	0	0.080	-0.072	17.356	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	42	TYR	0	-0.129	0.041	14.845	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	43	LEU	0	0.117	-0.076	19.991	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	43	LEU	0	-0.114	0.094	22.397	0.006	0.006	0.000	0.000	0.000	0.000
100	A	44	PRO	0	-0.073	-0.163	20.906	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	45	GLU	0	0.081	0.006	22.550	0.006	0.006	0.000	0.000	0.000	0.000
102	A	45	GLU	-1	-0.892	-0.789	19.889	-0.215	-0.215	0.000	0.000	0.000	0.000
103	A	46	TYR	0	-0.006	-0.114	23.961	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	46	TYR	0	-0.135	0.062	21.936	0.005	0.005	0.000	0.000	0.000	0.000
105	A	47	GLY	0	0.024	-0.088	25.917	0.003	0.003	0.000	0.000	0.000	0.000
106	A	48	ARG	0	0.051	0.035	26.969	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	48	ARG	1	0.775	0.999	27.203	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	49	GLU	0	-0.107	-0.122	28.484	0.011	0.011	0.000	0.000	0.000	0.000
109	A	49	GLU	-1	-0.968	-0.877	30.930	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	50	TYR	0	0.320	-0.066	28.504	0.010	0.010	0.000	0.000	0.000	0.000
111	A	50	TYR	0	-0.053	0.125	27.582	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	51	VAL	0	0.091	-0.127	24.074	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	51	VAL	0	-0.146	0.111	22.112	0.000	0.000	0.000	0.000	0.000	0.000
114	A	52	TYR	0	0.129	-0.092	24.010	0.014	0.014	0.000	0.000	0.000	0.000
115	A	52	TYR	0	-0.049	0.108	22.189	0.009	0.009	0.000	0.000	0.000	0.000
116	A	53	PRO	0	-0.002	-0.095	18.648	0.002	0.002	0.000	0.000	0.000	0.000
117	A	54	PHE	0	0.102	0.033	20.125	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	54	PHE	0	-0.100	0.067	21.187	0.008	0.008	0.000	0.000	0.000	0.000
119	A	55	GLU	0	0.040	-0.132	21.505	0.015	0.015	0.000	0.000	0.000	0.000
120	A	55	GLU	-1	-0.888	-0.798	25.512	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	56	CYS	0	0.165	-0.084	22.096	0.013	0.013	0.000	0.000	0.000	0.000
122	A	57	ALA	0	0.153	-0.086	19.246	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	57	ALA	0	-0.092	0.086	18.618	0.004	0.004	0.000	0.000	0.000	0.000
124	A	58	LYS	0	-0.015	-0.140	20.289	0.010	0.010	0.000	0.000	0.000	0.000
125	A	58	LYS	1	0.734	0.991	23.360	0.008	0.008	0.000	0.000	0.000	0.000
126	A	59	GLU	0	0.095	-0.089	23.415	0.019	0.019	0.000	0.000	0.000	0.000
127	A	59	GLU	-1	-1.033	-0.846	24.845	-0.112	-0.112	0.000	0.000	0.000	0.000
128	A	60	PHE	0	0.052	-0.092	21.073	0.009	0.009	0.000	0.000	0.000	0.000
129	A	60	PHE	0	-0.106	0.081	17.480	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	61	TRP	0	0.014	-0.110	21.381	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	61	TRP	0	-0.160	0.036	15.423	0.030	0.030	0.000	0.000	0.000	0.000
132	A	62	ASN	0	0.193	-0.028	22.313	0.022	0.022	0.000	0.000	0.000	0.000
133	A	62	ASN	0	-0.154	0.047	26.492	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	63	ILE	0	0.023	-0.137	24.563	0.011	0.011	0.000	0.000	0.000	0.000
135	A	63	ILE	0	-0.136	0.077	21.924	0.008	0.008	0.000	0.000	0.000	0.000
136	A	64	TYR	0	0.152	-0.076	25.914	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	64	TYR	0	-0.164	0.047	29.926	0.003	0.003	0.000	0.000	0.000	0.000
138	A	65	LEU	0	0.046	-0.119	25.840	0.015	0.015	0.000	0.000	0.000	0.000
139	A	65	LEU	0	-0.153	0.061	23.219	0.005	0.005	0.000	0.000	0.000	0.000
140	A	66	GLU	0	0.163	-0.098	27.140	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	66	GLU	-1	-0.912	-0.731	30.613	0.015	0.015	0.000	0.000	0.000	0.000
142	A	67	GLY	0	0.064	-0.092	26.364	0.013	0.013	0.000	0.000	0.000	0.000
143	A	68	GLU	0	0.029	-0.060	27.400	0.015	0.015	0.000	0.000	0.000	0.000
144	A	68	GLU	-1	-0.886	-0.785	30.949	0.029	0.029	0.000	0.000	0.000	0.000
145	A	69	GLU	0	-0.007	-0.150	28.623	0.006	0.006	0.000	0.000	0.000	0.000
146	A	69	GLU	-1	-0.860	-0.829	27.731	0.088	0.088	0.000	0.000	0.000	0.000
147	A	70	ILE	0	-0.034	-0.112	24.685	0.021	0.021	0.000	0.000	0.000	0.000
148	A	70	ILE	0	-0.107	0.121	22.592	0.004	0.004	0.000	0.000	0.000	0.000
149	A	71	GLN	0	0.082	-0.114	25.772	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	71	GLN	0	-0.120	0.066	28.361	0.004	0.004	0.000	0.000	0.000	0.000
151	A	72	ASP	0	0.076	-0.105	24.783	0.020	0.020	0.000	0.000	0.000	0.000
152	A	72	ASP	-1	-0.931	-0.809	23.960	0.183	0.183	0.000	0.000	0.000	0.000
153	A	73	GLU	0	0.103	-0.123	24.750	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	73	GLU	-1	-0.920	-0.795	24.819	0.221	0.221	0.000	0.000	0.000	0.000
155	A	74	GLU	0	0.038	-0.138	25.226	0.031	0.031	0.000	0.000	0.000	0.000
156	A	74	GLU	-1	-0.915	-0.812	27.101	0.255	0.255	0.000	0.000	0.000	0.000
157	A	75	PHE	0	0.010	-0.087	27.736	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	75	PHE	0	-0.149	0.055	26.881	0.000	0.000	0.000	0.000	0.000	0.000
159	A	76	GLN	0	0.089	-0.155	26.493	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	76	GLN	0	-0.047	0.138	24.392	0.011	0.011	0.000	0.000	0.000	0.000
161	A	77	LEU	0	-0.084	-0.109	26.584	0.010	0.010	0.000	0.000	0.000	0.000
162	A	77	LEU	0	-0.057	0.104	25.553	0.002	0.002	0.000	0.000	0.000	0.000
163	A	78	LYS	0	0.157	-0.090	27.320	0.015	0.015	0.000	0.000	0.000	0.000
164	A	78	LYS	1	0.877	1.074	29.719	-0.228	-0.228	0.000	0.000	0.000	0.000
165	A	79	PRO	0	0.035	-0.080	25.434	0.004	0.004	0.000	0.000	0.000	0.000
166	A	80	ILE	0	0.045	-0.022	26.634	-0.039	-0.039	0.000	0.000	0.000	0.000
167	A	80	ILE	0	-0.072	0.130	27.176	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	81	LYS	0	0.052	-0.110	27.409	0.029	0.029	0.000	0.000	0.000	0.000
169	A	81	LYS	1	0.821	1.042	29.407	-0.298	-0.298	0.000	0.000	0.000	0.000
170	A	82	PHE	0	0.148	-0.094	29.100	0.017	0.017	0.000	0.000	0.000	0.000
171	A	82	PHE	0	-0.068	0.121	30.248	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	83	THR	0	0.038	-0.094	27.784	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	83	THR	0	-0.043	0.088	25.661	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	84	SER	0	0.057	-0.058	28.959	0.011	0.011	0.000	0.000	0.000	0.000
175	A	84	SER	0	-0.021	0.068	31.672	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	85	GLU	0	0.134	-0.119	28.625	0.025	0.025	0.000	0.000	0.000	0.000
177	A	85	GLU	-1	-0.943	-0.815	29.507	0.269	0.269	0.000	0.000	0.000	0.000
178	A	86	GLN	0	0.071	-0.083	28.840	0.018	0.018	0.000	0.000	0.000	0.000
179	A	86	GLN	0	-0.076	0.101	32.490	0.000	0.000	0.000	0.000	0.000	0.000
180	A	87	VAL	0	0.074	-0.100	28.929	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	87	VAL	0	-0.086	0.095	27.036	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	88	ILE	0	0.068	-0.101	24.957	0.011	0.011	0.000	0.000	0.000	0.000
183	A	88	ILE	0	-0.041	0.124	23.468	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	89	LYS	0	0.169	-0.073	24.753	0.038	0.038	0.000	0.000	0.000	0.000
185	A	89	LYS	1	0.807	1.052	27.527	-0.287	-0.287	0.000	0.000	0.000	0.000
186	A	90	LYS	0	0.027	-0.138	26.610	0.005	0.005	0.000	0.000	0.000	0.000
187	A	90	LYS	1	0.775	1.016	28.695	-0.259	-0.259	0.000	0.000	0.000	0.000
188	A	91	LEU	0	0.064	-0.074	23.926	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	91	LEU	0	-0.059	0.103	22.873	0.003	0.003	0.000	0.000	0.000	0.000
190	A	92	GLN	0	0.178	-0.065	21.785	0.033	0.033	0.000	0.000	0.000	0.000
191	A	92	GLN	0	-0.123	0.077	18.937	0.005	0.005	0.000	0.000	0.000	0.000
192	A	93	GLU	0	0.023	-0.127	22.622	0.024	0.024	0.000	0.000	0.000	0.000
193	A	93	GLU	-1	-0.896	-0.820	26.684	0.270	0.270	0.000	0.000	0.000	0.000
194	A	94	GLU	0	0.013	-0.135	23.674	-0.029	-0.029	0.000	0.000	0.000	0.000
195	A	94	GLU	-1	-0.840	-0.786	23.132	0.311	0.311	0.000	0.000	0.000	0.000
196	A	95	ILE	0	0.063	-0.081	19.690	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	95	ILE	0	-0.093	0.102	17.198	0.004	0.004	0.000	0.000	0.000	0.000
198	A	96	LYS	0	0.104	-0.081	20.104	0.010	0.010	0.000	0.000	0.000	0.000
199	A	96	LYS	1	0.861	1.039	22.523	-0.352	-0.352	0.000	0.000	0.000	0.000
200	A	97	LYS	0	0.055	-0.113	22.251	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	97	LYS	1	0.739	1.006	24.346	-0.292	-0.292	0.000	0.000	0.000	0.000
202	A	98	ILE	0	0.062	-0.079	19.679	-0.061	-0.061	0.000	0.000	0.000	0.000
203	A	98	ILE	0	-0.070	0.117	17.701	0.008	0.008	0.000	0.000	0.000	0.000
204	A	99	LYS	0	-0.038	-0.125	19.168	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	99	LYS	1	0.800	1.036	19.796	-0.260	-0.260	0.000	0.000	0.000	0.000
206	A	100	PRO	0	0.054	-0.091	13.887	-0.036	-0.036	0.000	0.000	0.000	0.000
207	A	101	PRO	0	-0.049	-0.027	10.959	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	102	LEU	0	0.084	0.008	10.887	-0.139	-0.139	0.000	0.000	0.000	0.000
209	A	102	LEU	0	-0.080	0.098	8.252	0.064	0.064	0.000	0.000	0.000	0.000
210	A	103	GLU	0	0.122	-0.123	12.414	-0.063	-0.063	0.000	0.000	0.000	0.000
211	A	103	GLU	-1	-0.953	-0.807	13.586	0.735	0.735	0.000	0.000	0.000	0.000
212	A	104	ILE	0	0.024	-0.110	12.743	0.295	0.295	0.000	0.000	0.000	0.000
213	A	104	ILE	0	-0.063	0.114	12.389	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	105	LYS	0	0.103	-0.112	14.952	-0.154	-0.154	0.000	0.000	0.000	0.000
215	A	105	LYS	1	0.806	1.085	16.431	-0.655	-0.655	0.000	0.000	0.000	0.000
216	A	106	ILE	0	0.127	-0.071	17.356	0.081	0.081	0.000	0.000	0.000	0.000
217	A	106	ILE	0	-0.123	0.070	18.526	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	107	GLU	0	0.027	-0.118	19.429	0.009	0.009	0.000	0.000	0.000	0.000
219	A	107	GLU	-1	-0.885	-0.821	20.463	0.605	0.605	0.000	0.000	0.000	0.000
220	A	108	GLU	0	0.029	-0.138	16.931	-0.096	-0.096	0.000	0.000	0.000	0.000
221	A	108	GLU	-1	-0.990	-0.839	15.266	1.088	1.088	0.000	0.000	0.000	0.000
222	A	109	ALA	0	0.042	-0.092	17.412	0.080	0.080	0.000	0.000	0.000	0.000
223	A	109	ALA	0	-0.077	0.087	17.591	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	110	LYS	0	0.142	-0.087	18.319	-0.090	-0.090	0.000	0.000	0.000	0.000
225	A	110	LYS	1	0.800	1.061	19.798	-0.511	-0.511	0.000	0.000	0.000	0.000
226	A	111	ILE	0	0.033	-0.108	20.655	0.036	0.036	0.000	0.000	0.000	0.000
227	A	111	ILE	0	-0.092	0.117	21.394	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	112	TYR	0	0.050	-0.148	23.346	-0.034	-0.034	0.000	0.000	0.000	0.000
229	A	112	TYR	0	-0.019	0.126	20.687	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	113	LYS	0	0.150	-0.050	25.251	0.011	0.011	0.000	0.000	0.000	0.000
231	A	113	LYS	1	0.816	1.044	29.548	-0.264	-0.264	0.000	0.000	0.000	0.000
232	A	114	THR	0	-0.077	-0.140	27.288	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	114	THR	0	0.020	0.099	25.227	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	115	LYS	0	0.031	-0.113	28.532	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	115	LYS	1	0.927	1.076	31.166	-0.187	-0.187	0.000	0.000	0.000	0.000
236	A	116	GLU	0	0.036	-0.117	28.588	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	116	GLU	-1	-0.826	-0.724	27.335	0.261	0.261	0.000	0.000	0.000	0.000
238	A	117	GLY	0	0.047	-0.076	28.182	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	118	TYR	0	0.028	0.008	25.824	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	118	TYR	0	-0.066	0.066	25.177	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	119	LEU	0	0.163	-0.073	21.918	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	119	LEU	0	-0.119	0.107	19.470	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	120	ALA	0	0.073	-0.107	19.918	-0.037	-0.037	0.000	0.000	0.000	0.000
244	A	120	ALA	0	-0.059	0.097	19.282	0.000	0.000	0.000	0.000	0.000	0.000
245	A	121	VAL	0	0.084	-0.117	16.563	0.055	0.055	0.000	0.000	0.000	0.000
246	A	121	VAL	0	-0.111	0.098	15.906	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	122	GLY	0	0.065	-0.075	14.161	-0.106	-0.106	0.000	0.000	0.000	0.000
248	A	123	ASN	0	0.066	0.042	11.607	-0.046	-0.046	0.000	0.000	0.000	0.000
249	A	123	ASN	0	-0.068	0.056	9.486	-0.222	-0.222	0.000	0.000	0.000	0.000
250	A	124	TYR	0	0.054	-0.109	8.237	0.053	0.053	0.000	0.000	0.000	0.000
251	A	124	TYR	0	-0.083	0.069	7.443	0.125	0.125	0.000	0.000	0.000	0.000
252	A	125	PHE	0	0.123	-0.075	9.180	0.236	0.236	0.000	0.000	0.000	0.000
253	A	125	PHE	0	-0.045	0.096	11.567	-0.097	-0.097	0.000	0.000	0.000	0.000
254	A	126	ILE	0	0.052	-0.089	11.885	-0.064	-0.064	0.000	0.000	0.000	0.000
255	A	126	ILE	0	-0.076	0.096	14.211	-0.025	-0.025	0.000	0.000	0.000	0.000
256	A	127	LEU	0	0.133	-0.058	15.148	0.004	0.004	0.000	0.000	0.000	0.000
257	A	127	LEU	0	-0.109	0.086	17.970	0.001	0.001	0.000	0.000	0.000	0.000
258	A	128	ASP	0	0.051	-0.096	18.125	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	128	ASP	-1	-0.784	-0.771	19.446	0.436	0.436	0.000	0.000	0.000	0.000
260	A	129	PRO	0	-0.050	-0.133	20.735	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	130	ARG	0	0.046	0.006	23.048	-0.029	-0.029	0.000	0.000	0.000	0.000
262	A	130	ARG	1	0.696	0.958	23.091	-0.252	-0.252	0.000	0.000	0.000	0.000
263	A	131	GLY	0	0.017	-0.108	22.607	-0.029	-0.029	0.000	0.000	0.000	0.000
264	A	132	ARG	0	0.073	0.006	19.007	-0.023	-0.023	0.000	0.000	0.000	0.000
265	A	132	ARG	1	0.688	0.983	18.162	-0.354	-0.354	0.000	0.000	0.000	0.000
266	A	133	LEU	0	0.168	-0.095	15.986	0.017	0.017	0.000	0.000	0.000	0.000
267	A	133	LEU	0	-0.144	0.101	14.101	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	134	PHE	0	0.021	-0.116	12.709	-0.081	-0.081	0.000	0.000	0.000	0.000
269	A	134	PHE	0	-0.082	0.085	12.206	-0.021	-0.021	0.000	0.000	0.000	0.000
270	A	135	ILE	0	0.133	-0.053	9.262	0.000	0.000	0.000	0.000	0.000	0.000
271	A	135	ILE	0	-0.107	0.084	8.148	-0.023	-0.023	0.000	0.000	0.000	0.000
272	A	136	PHE	0	0.068	-0.103	6.433	-0.454	-0.454	0.000	0.000	0.000	0.000
273	A	136	PHE	0	-0.113	0.073	7.579	-0.200	-0.200	0.000	0.000	0.000	0.000
274	A	137	ASN	0	0.100	-0.099	2.859	2.459	0.400	0.028	2.228	-0.197	-0.001
275	A	137	ASN	0	-0.093	0.097	2.248	-0.688	-0.432	3.507	-2.906	-0.858	0.008
276	A	138	LYS	0	0.070	-0.093	3.937	0.673	0.953	0.001	-0.066	-0.215	0.000
277	A	138	LYS	1	0.749	1.009	5.946	-0.738	-0.738	0.000	0.000	0.000	0.000
278	A	139	PRO	0	0.041	-0.103	6.823	-0.459	-0.459	0.000	0.000	0.000	0.000
279	A	140	SER	0	0.060	0.052	10.461	-0.130	-0.130	0.000	0.000	0.000	0.000
280	A	140	SER	0	-0.043	0.057	11.488	0.045	0.045	0.000	0.000	0.000	0.000
281	A	141	ILE	0	-0.017	-0.138	9.699	-0.332	-0.332	0.000	0.000	0.000	0.000
282	A	141	ILE	0	-0.034	0.131	7.815	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	142	ALA	0	0.168	-0.082	11.045	-0.145	-0.145	0.000	0.000	0.000	0.000
284	A	142	ALA	0	-0.081	0.107	13.324	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	143	ASN	0	0.057	-0.090	13.625	-0.091	-0.091	0.000	0.000	0.000	0.000
286	A	143	ASN	0	-0.094	0.048	16.371	0.060	0.060	0.000	0.000	0.000	0.000
287	A	144	LYS	0	0.088	-0.078	14.492	-0.087	-0.087	0.000	0.000	0.000	0.000
288	A	144	LYS	1	0.849	1.058	12.844	-0.316	-0.316	0.000	0.000	0.000	0.000
289	A	145	ILE	0	0.078	-0.060	14.779	-0.114	-0.114	0.000	0.000	0.000	0.000
290	A	145	ILE	0	-0.072	0.082	11.494	0.012	0.012	0.000	0.000	0.000	0.000
291	A	146	LEU	0	0.075	-0.117	15.862	-0.072	-0.072	0.000	0.000	0.000	0.000
292	A	146	LEU	0	-0.113	0.075	17.171	0.001	0.001	0.000	0.000	0.000	0.000
293	A	147	LYS	0	0.068	-0.108	18.789	-0.031	-0.031	0.000	0.000	0.000	0.000
294	A	147	LYS	1	0.747	1.013	19.726	-0.252	-0.252	0.000	0.000	0.000	0.000
295	A	148	TYR	0	0.006	-0.119	19.686	-0.040	-0.040	0.000	0.000	0.000	0.000
296	A	148	TYR	0	-0.064	0.091	18.373	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	149	ILE	0	0.069	-0.131	20.415	-0.043	-0.043	0.000	0.000	0.000	0.000
298	A	149	ILE	0	-0.080	0.106	18.456	0.011	0.011	0.000	0.000	0.000	0.000
299	A	150	TRP	0	0.065	-0.105	21.147	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	150	TRP	0	-0.058	0.115	23.585	0.006	0.006	0.000	0.000	0.000	0.000
301	A	151	LYS	0	0.074	-0.110	24.183	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	151	LYS	1	0.800	1.031	24.277	-0.177	-0.177	0.000	0.000	0.000	0.000
303	A	152	TRP	0	-0.125	-0.112	24.269	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	152	TRP	0	0.103	0.051	22.138	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-8:ASP)