FMO DATABASE

FMODB ID: J4M79

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1796571.378235
FMO2-HF: Nuclear repulsion	1729867.496488
FMO2-HF: Total energy	-66703.881747
FMO2-MP2: Total energy	-66900.852238

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.
-6.888	-5.741	6.557	-3.402	-4.3	0.003

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 : 0.130 / 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	-0.087	0.096	3.116	-0.732	-0.076	0.097	-0.315	-0.438	0.002
5	A	-6	TYR	0	0.147	-0.073	3.859	-2.303	-1.075	-0.007	-0.725	-0.496	0.004
6	A	-6	TYR	0	-0.107	0.087	8.125	0.141	0.141	0.000	0.000	0.000	0.000
7	A	-5	PHE	0	-0.012	-0.138	7.220	0.707	0.707	0.000	0.000	0.000	0.000
8	A	-5	PHE	0	-0.012	0.151	5.083	0.075	0.075	0.000	0.000	0.000	0.000
9	A	-4	GLN	0	0.142	-0.073	9.402	-0.256	-0.256	0.000	0.000	0.000	0.000
10	A	-4	GLN	0	-0.127	0.088	13.858	0.051	0.051	0.000	0.000	0.000	0.000
11	A	-3	GLY	0	0.045	-0.084	12.815	0.105	0.105	0.000	0.000	0.000	0.000
12	A	-2	GLY	0	-0.011	-0.009	14.024	0.049	0.049	0.000	0.000	0.000	0.000
13	A	-1	SER	0	-0.027	0.026	15.909	0.035	0.035	0.000	0.000	0.000	0.000
14	A	-1	SER	0	-0.067	0.038	14.892	0.029	0.029	0.000	0.000	0.000	0.000
15	A	0	GLY	0	0.050	-0.110	15.192	0.063	0.063	0.000	0.000	0.000	0.000
16	A	1	MET	0	0.078	-0.018	16.241	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	1	MET	0	-0.075	0.121	18.400	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	2	GLN	0	0.121	-0.096	16.379	0.018	0.018	0.000	0.000	0.000	0.000
19	A	2	GLN	0	-0.142	0.088	14.913	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	3	CYS	0	0.009	-0.124	16.700	0.015	0.015	0.000	0.000	0.000	0.000
21	A	3	CYS	0	-0.258	0.202	17.194	0.001	0.001	0.000	0.000	0.000	0.000
22	A	4	GLU	0	0.130	-0.094	17.278	0.040	0.040	0.000	0.000	0.000	0.000
23	A	4	GLU	-1	-0.841	-0.769	17.098	-0.163	-0.163	0.000	0.000	0.000	0.000
24	A	5	GLU	0	0.123	-0.085	17.259	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	5	GLU	-1	-0.922	-0.797	17.362	-0.453	-0.453	0.000	0.000	0.000	0.000
26	A	6	LYS	0	0.011	-0.105	13.896	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	6	LYS	1	0.725	0.983	12.874	0.570	0.570	0.000	0.000	0.000	0.000
28	A	7	LEU	0	0.141	-0.097	12.192	-0.103	-0.103	0.000	0.000	0.000	0.000
29	A	7	LEU	0	-0.151	0.091	12.382	0.027	0.027	0.000	0.000	0.000	0.000
30	A	8	GLU	0	0.078	-0.114	11.981	0.041	0.041	0.000	0.000	0.000	0.000
31	A	8	GLU	-1	-0.902	-0.818	10.779	-1.061	-1.061	0.000	0.000	0.000	0.000
32	A	9	VAL	0	0.026	-0.119	11.970	0.077	0.077	0.000	0.000	0.000	0.000
33	A	9	VAL	0	-0.055	0.120	14.572	0.012	0.012	0.000	0.000	0.000	0.000
34	A	10	PHE	0	0.146	-0.073	13.250	-0.072	-0.072	0.000	0.000	0.000	0.000
35	A	10	PHE	0	-0.117	0.085	10.549	0.000	0.000	0.000	0.000	0.000	0.000
36	A	11	GLU	0	0.120	-0.067	14.494	0.084	0.084	0.000	0.000	0.000	0.000
37	A	11	GLU	-1	-0.976	-0.854	16.467	0.041	0.041	0.000	0.000	0.000	0.000
38	A	12	ASN	0	0.026	-0.087	14.537	0.011	0.011	0.000	0.000	0.000	0.000
39	A	12	ASN	0	-0.140	0.036	12.695	-0.075	-0.075	0.000	0.000	0.000	0.000
40	A	13	GLY	0	0.002	-0.147	11.035	0.189	0.189	0.000	0.000	0.000	0.000
41	A	14	PHE	0	0.041	0.043	10.237	-0.151	-0.151	0.000	0.000	0.000	0.000
42	A	14	PHE	0	-0.070	0.078	10.957	0.068	0.068	0.000	0.000	0.000	0.000
43	A	15	LYS	0	0.158	-0.110	7.603	0.513	0.513	0.000	0.000	0.000	0.000
44	A	15	LYS	1	0.735	1.019	6.573	1.822	1.822	0.000	0.000	0.000	0.000
45	A	16	ASP	0	0.117	-0.066	8.073	-0.150	-0.150	0.000	0.000	0.000	0.000
46	A	16	ASP	-1	-0.872	-0.789	10.139	-0.107	-0.107	0.000	0.000	0.000	0.000
47	A	17	GLU	0	0.069	-0.129	8.777	0.102	0.102	0.000	0.000	0.000	0.000
48	A	17	GLU	-1	-0.929	-0.794	8.084	-1.751	-1.751	0.000	0.000	0.000	0.000
49	A	18	LYS	0	0.075	-0.105	10.019	-0.082	-0.082	0.000	0.000	0.000	0.000
50	A	18	LYS	1	0.703	0.972	14.116	0.177	0.177	0.000	0.000	0.000	0.000
51	A	19	PHE	0	0.021	-0.109	11.902	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	19	PHE	0	-0.087	0.092	12.013	0.030	0.030	0.000	0.000	0.000	0.000
53	A	20	ASN	0	0.153	-0.039	7.919	0.213	0.213	0.000	0.000	0.000	0.000
54	A	20	ASN	0	-0.129	0.054	5.625	0.302	0.302	0.000	0.000	0.000	0.000
55	A	21	VAL	0	0.047	-0.118	7.412	0.451	0.451	0.000	0.000	0.000	0.000
56	A	21	VAL	0	-0.084	0.088	9.032	0.012	0.012	0.000	0.000	0.000	0.000
57	A	22	GLU	0	0.127	-0.104	4.464	-0.863	-0.830	-0.001	-0.016	-0.015	0.000
58	A	22	GLU	-1	-0.869	-0.773	2.622	-2.018	-0.523	1.427	-1.621	-1.301	-0.017
59	A	23	VAL	0	0.109	-0.108	5.842	1.115	1.115	0.000	0.000	0.000	0.000
60	A	23	VAL	0	-0.124	0.092	9.132	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	24	LYS	0	0.121	-0.077	8.232	-0.416	-0.416	0.000	0.000	0.000	0.000
62	A	24	LYS	1	0.771	1.017	7.393	-0.651	-0.651	0.000	0.000	0.000	0.000
63	A	25	PHE	0	-0.005	-0.094	10.305	0.261	0.261	0.000	0.000	0.000	0.000
64	A	25	PHE	0	-0.040	0.108	14.159	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	26	TYR	0	0.092	-0.078	13.644	-0.114	-0.114	0.000	0.000	0.000	0.000
66	A	26	TYR	0	-0.041	0.096	11.175	0.032	0.032	0.000	0.000	0.000	0.000
67	A	27	GLY	0	0.043	-0.098	16.228	0.043	0.043	0.000	0.000	0.000	0.000
68	A	28	ASN	0	0.113	0.039	19.951	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	28	ASN	0	-0.167	0.027	22.609	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	29	ASP	0	0.149	-0.091	19.933	0.061	0.061	0.000	0.000	0.000	0.000
71	A	29	ASP	-1	-0.890	-0.778	20.415	0.285	0.285	0.000	0.000	0.000	0.000
72	A	30	ALA	0	0.052	-0.116	17.593	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	30	ALA	0	-0.042	0.104	16.722	0.023	0.023	0.000	0.000	0.000	0.000
74	A	31	ARG	0	0.038	-0.112	17.634	0.055	0.055	0.000	0.000	0.000	0.000
75	A	31	ARG	1	0.800	1.032	17.575	-0.210	-0.210	0.000	0.000	0.000	0.000
76	A	32	LYS	0	0.114	-0.091	18.692	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	32	LYS	1	0.786	1.036	22.565	-0.187	-0.187	0.000	0.000	0.000	0.000
78	A	33	VAL	0	0.052	-0.089	18.390	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	33	VAL	0	-0.078	0.089	17.089	0.007	0.007	0.000	0.000	0.000	0.000
80	A	34	LEU	0	0.088	-0.099	15.256	0.022	0.022	0.000	0.000	0.000	0.000
81	A	34	LEU	0	-0.098	0.103	12.846	0.013	0.013	0.000	0.000	0.000	0.000
82	A	35	LEU	0	0.107	-0.090	15.964	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	35	LEU	0	-0.068	0.112	19.150	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	36	ALA	0	0.123	-0.077	18.777	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	36	ALA	0	-0.066	0.094	19.799	0.002	0.002	0.000	0.000	0.000	0.000
86	A	37	MET	0	0.031	-0.106	15.055	-0.048	-0.048	0.000	0.000	0.000	0.000
87	A	37	MET	0	-0.134	0.065	11.846	0.036	0.036	0.000	0.000	0.000	0.000
88	A	38	ILE	0	0.054	-0.105	15.719	0.011	0.011	0.000	0.000	0.000	0.000
89	A	38	ILE	0	-0.054	0.115	14.667	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	39	TYR	0	0.164	-0.088	16.521	-0.048	-0.048	0.000	0.000	0.000	0.000
91	A	39	TYR	0	-0.129	0.080	20.977	0.003	0.003	0.000	0.000	0.000	0.000
92	A	40	GLU	0	0.097	-0.108	19.131	-0.048	-0.048	0.000	0.000	0.000	0.000
93	A	40	GLU	-1	-0.903	-0.760	18.095	0.428	0.428	0.000	0.000	0.000	0.000
94	A	41	LEU	0	-0.039	-0.136	15.700	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	41	LEU	0	-0.092	0.084	12.617	0.024	0.024	0.000	0.000	0.000	0.000
96	A	42	TYR	0	0.067	-0.073	17.062	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	42	TYR	0	-0.129	0.032	14.495	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	43	LEU	0	0.155	-0.061	19.763	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	43	LEU	0	-0.134	0.081	22.082	0.005	0.005	0.000	0.000	0.000	0.000
100	A	44	PRO	0	-0.085	-0.171	20.427	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	45	GLU	0	0.036	-0.003	22.526	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	45	GLU	-1	-0.878	-0.804	19.638	-0.103	-0.103	0.000	0.000	0.000	0.000
103	A	46	TYR	0	0.028	-0.107	23.707	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	46	TYR	0	-0.133	0.063	21.512	0.004	0.004	0.000	0.000	0.000	0.000
105	A	47	GLY	0	0.022	-0.081	25.645	0.000	0.000	0.000	0.000	0.000	0.000
106	A	48	ARG	0	0.048	0.020	26.078	0.004	0.004	0.000	0.000	0.000	0.000
107	A	48	ARG	1	0.763	0.985	27.127	-0.142	-0.142	0.000	0.000	0.000	0.000
108	A	49	GLU	0	0.071	-0.101	27.935	0.015	0.015	0.000	0.000	0.000	0.000
109	A	49	GLU	-1	-0.987	-0.869	30.860	0.019	0.019	0.000	0.000	0.000	0.000
110	A	50	TYR	0	0.126	-0.087	28.144	0.009	0.009	0.000	0.000	0.000	0.000
111	A	50	TYR	0	-0.047	0.116	27.548	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	51	VAL	0	0.133	-0.095	23.678	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	51	VAL	0	-0.138	0.100	21.674	0.003	0.003	0.000	0.000	0.000	0.000
114	A	52	TYR	0	0.103	-0.094	23.287	0.020	0.020	0.000	0.000	0.000	0.000
115	A	52	TYR	0	-0.046	0.111	22.055	0.005	0.005	0.000	0.000	0.000	0.000
116	A	53	PRO	0	0.017	-0.091	18.296	0.002	0.002	0.000	0.000	0.000	0.000
117	A	54	PHE	0	0.109	0.035	19.571	0.005	0.005	0.000	0.000	0.000	0.000
118	A	54	PHE	0	-0.121	0.057	20.512	0.010	0.010	0.000	0.000	0.000	0.000
119	A	55	GLU	0	0.054	-0.118	20.909	0.020	0.020	0.000	0.000	0.000	0.000
120	A	55	GLU	-1	-0.912	-0.812	24.970	0.060	0.060	0.000	0.000	0.000	0.000
121	A	56	CYS	0	0.165	-0.081	21.691	0.008	0.008	0.000	0.000	0.000	0.000
122	A	57	ALA	0	0.159	-0.088	18.902	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	57	ALA	0	-0.100	0.082	18.219	0.009	0.009	0.000	0.000	0.000	0.000
124	A	58	LYS	0	-0.001	-0.148	19.955	0.019	0.019	0.000	0.000	0.000	0.000
125	A	58	LYS	1	0.722	1.002	23.191	-0.085	-0.085	0.000	0.000	0.000	0.000
126	A	59	GLU	0	0.081	-0.093	23.223	0.016	0.016	0.000	0.000	0.000	0.000
127	A	59	GLU	-1	-1.040	-0.856	24.534	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	60	PHE	0	0.061	-0.088	20.789	0.001	0.001	0.000	0.000	0.000	0.000
129	A	60	PHE	0	-0.107	0.078	17.237	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	61	TRP	0	0.020	-0.105	20.900	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	61	TRP	0	-0.142	0.035	15.003	0.025	0.025	0.000	0.000	0.000	0.000
132	A	62	ASN	0	0.185	-0.028	21.805	0.020	0.020	0.000	0.000	0.000	0.000
133	A	62	ASN	0	-0.153	0.048	26.051	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	63	ILE	0	0.017	-0.139	24.157	0.005	0.005	0.000	0.000	0.000	0.000
135	A	63	ILE	0	-0.121	0.087	21.469	0.010	0.010	0.000	0.000	0.000	0.000
136	A	64	TYR	0	0.155	-0.068	25.509	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	64	TYR	0	-0.155	0.047	29.670	0.003	0.003	0.000	0.000	0.000	0.000
138	A	65	LEU	0	0.059	-0.124	25.384	0.014	0.014	0.000	0.000	0.000	0.000
139	A	65	LEU	0	-0.141	0.073	22.793	0.007	0.007	0.000	0.000	0.000	0.000
140	A	66	GLU	0	0.116	-0.093	26.855	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	66	GLU	-1	-0.899	-0.746	29.792	0.084	0.084	0.000	0.000	0.000	0.000
142	A	67	GLY	0	0.075	-0.097	26.390	0.018	0.018	0.000	0.000	0.000	0.000
143	A	68	GLU	0	0.031	-0.061	27.465	0.017	0.017	0.000	0.000	0.000	0.000
144	A	68	GLU	-1	-0.910	-0.795	30.942	0.095	0.095	0.000	0.000	0.000	0.000
145	A	69	GLU	0	0.032	-0.123	28.103	0.001	0.001	0.000	0.000	0.000	0.000
146	A	69	GLU	-1	-0.827	-0.806	27.272	0.179	0.179	0.000	0.000	0.000	0.000
147	A	70	ILE	0	0.026	-0.108	24.534	0.022	0.022	0.000	0.000	0.000	0.000
148	A	70	ILE	0	-0.109	0.131	22.498	0.005	0.005	0.000	0.000	0.000	0.000
149	A	71	GLN	0	0.079	-0.117	25.517	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	71	GLN	0	-0.106	0.074	28.167	0.002	0.002	0.000	0.000	0.000	0.000
151	A	72	ASP	0	0.075	-0.082	24.515	0.028	0.028	0.000	0.000	0.000	0.000
152	A	72	ASP	-1	-0.905	-0.818	24.114	0.265	0.265	0.000	0.000	0.000	0.000
153	A	73	GLU	0	0.050	-0.148	24.982	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	73	GLU	-1	-0.880	-0.779	24.946	0.316	0.316	0.000	0.000	0.000	0.000
155	A	74	GLU	0	0.063	-0.134	25.411	0.033	0.033	0.000	0.000	0.000	0.000
156	A	74	GLU	-1	-0.914	-0.795	26.377	0.331	0.331	0.000	0.000	0.000	0.000
157	A	75	PHE	0	-0.021	-0.091	27.650	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	75	PHE	0	-0.138	0.066	26.772	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	76	GLN	0	0.102	-0.143	26.528	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	76	GLN	0	-0.086	0.133	24.551	0.015	0.015	0.000	0.000	0.000	0.000
161	A	77	LEU	0	-0.005	-0.108	26.122	0.016	0.016	0.000	0.000	0.000	0.000
162	A	77	LEU	0	-0.055	0.107	24.921	0.002	0.002	0.000	0.000	0.000	0.000
163	A	78	LYS	0	0.119	-0.099	27.750	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	78	LYS	1	0.871	1.068	29.808	-0.256	-0.256	0.000	0.000	0.000	0.000
165	A	79	PRO	0	0.016	-0.087	24.653	0.009	0.009	0.000	0.000	0.000	0.000
166	A	80	ILE	0	0.036	-0.028	26.138	-0.044	-0.044	0.000	0.000	0.000	0.000
167	A	80	ILE	0	-0.069	0.122	26.603	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	81	LYS	0	0.033	-0.113	26.845	0.029	0.029	0.000	0.000	0.000	0.000
169	A	81	LYS	1	0.827	1.029	28.879	-0.318	-0.318	0.000	0.000	0.000	0.000
170	A	82	PHE	0	0.151	-0.085	28.843	0.010	0.010	0.000	0.000	0.000	0.000
171	A	82	PHE	0	-0.045	0.123	29.874	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	83	THR	0	0.005	-0.079	27.969	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	83	THR	0	-0.044	0.063	25.874	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	84	SER	0	0.056	-0.048	29.133	0.006	0.006	0.000	0.000	0.000	0.000
175	A	84	SER	0	-0.006	0.068	31.000	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	85	GLU	0	0.129	-0.108	28.379	0.028	0.028	0.000	0.000	0.000	0.000
177	A	85	GLU	-1	-0.948	-0.817	29.244	0.257	0.257	0.000	0.000	0.000	0.000
178	A	86	GLN	0	0.094	-0.096	28.344	0.022	0.022	0.000	0.000	0.000	0.000
179	A	86	GLN	0	-0.066	0.111	31.803	0.005	0.005	0.000	0.000	0.000	0.000
180	A	87	VAL	0	0.039	-0.108	28.315	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	87	VAL	0	-0.082	0.093	26.481	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	88	ILE	0	0.064	-0.101	24.348	0.020	0.020	0.000	0.000	0.000	0.000
183	A	88	ILE	0	-0.038	0.126	22.906	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	89	LYS	0	0.188	-0.056	24.263	0.039	0.039	0.000	0.000	0.000	0.000
185	A	89	LYS	1	0.723	1.006	27.656	-0.286	-0.286	0.000	0.000	0.000	0.000
186	A	90	LYS	0	0.023	-0.142	26.141	0.005	0.005	0.000	0.000	0.000	0.000
187	A	90	LYS	1	0.791	1.041	28.246	-0.281	-0.281	0.000	0.000	0.000	0.000
188	A	91	LEU	0	0.114	-0.072	23.312	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	91	LEU	0	-0.059	0.104	22.267	0.003	0.003	0.000	0.000	0.000	0.000
190	A	92	GLN	0	0.176	-0.076	21.332	0.043	0.043	0.000	0.000	0.000	0.000
191	A	92	GLN	0	-0.105	0.088	18.599	0.009	0.009	0.000	0.000	0.000	0.000
192	A	93	GLU	0	0.048	-0.103	22.406	0.010	0.010	0.000	0.000	0.000	0.000
193	A	93	GLU	-1	-0.867	-0.801	25.872	0.286	0.286	0.000	0.000	0.000	0.000
194	A	94	GLU	0	0.009	-0.122	23.485	-0.044	-0.044	0.000	0.000	0.000	0.000
195	A	94	GLU	-1	-0.849	-0.785	22.785	0.360	0.360	0.000	0.000	0.000	0.000
196	A	95	ILE	0	0.064	-0.095	19.458	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	95	ILE	0	-0.077	0.109	17.049	0.001	0.001	0.000	0.000	0.000	0.000
198	A	96	LYS	0	0.106	-0.081	20.018	0.015	0.015	0.000	0.000	0.000	0.000
199	A	96	LYS	1	0.818	1.022	22.567	-0.359	-0.359	0.000	0.000	0.000	0.000
200	A	97	LYS	0	0.068	-0.090	22.349	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	97	LYS	1	0.697	0.971	24.542	-0.335	-0.335	0.000	0.000	0.000	0.000
202	A	98	ILE	0	0.076	-0.091	19.779	-0.062	-0.062	0.000	0.000	0.000	0.000
203	A	98	ILE	0	-0.074	0.120	17.824	0.007	0.007	0.000	0.000	0.000	0.000
204	A	99	LYS	0	-0.015	-0.112	19.087	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	99	LYS	1	0.756	1.009	19.757	-0.343	-0.343	0.000	0.000	0.000	0.000
206	A	100	PRO	0	0.050	-0.089	13.694	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	101	PRO	0	-0.031	-0.020	10.923	-0.060	-0.060	0.000	0.000	0.000	0.000
208	A	102	LEU	0	0.082	0.000	10.788	-0.175	-0.175	0.000	0.000	0.000	0.000
209	A	102	LEU	0	-0.070	0.102	8.104	0.057	0.057	0.000	0.000	0.000	0.000
210	A	103	GLU	0	0.111	-0.108	12.328	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	103	GLU	-1	-0.922	-0.803	13.618	0.632	0.632	0.000	0.000	0.000	0.000
212	A	104	ILE	0	0.007	-0.115	12.410	0.295	0.295	0.000	0.000	0.000	0.000
213	A	104	ILE	0	-0.062	0.110	11.708	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	105	LYS	0	0.106	-0.095	14.600	-0.151	-0.151	0.000	0.000	0.000	0.000
215	A	105	LYS	1	0.774	1.059	15.845	-0.634	-0.634	0.000	0.000	0.000	0.000
216	A	106	ILE	0	0.124	-0.075	16.999	0.083	0.083	0.000	0.000	0.000	0.000
217	A	106	ILE	0	-0.113	0.069	17.947	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	107	GLU	0	0.017	-0.128	19.270	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	107	GLU	-1	-0.862	-0.810	19.921	0.594	0.594	0.000	0.000	0.000	0.000
220	A	108	GLU	0	0.002	-0.147	16.766	-0.096	-0.096	0.000	0.000	0.000	0.000
221	A	108	GLU	-1	-0.961	-0.833	15.027	0.963	0.963	0.000	0.000	0.000	0.000
222	A	109	ALA	0	0.086	-0.093	16.969	0.096	0.096	0.000	0.000	0.000	0.000
223	A	109	ALA	0	-0.094	0.093	17.323	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	110	LYS	0	0.122	-0.094	17.961	-0.107	-0.107	0.000	0.000	0.000	0.000
225	A	110	LYS	1	0.813	1.067	19.173	-0.546	-0.546	0.000	0.000	0.000	0.000
226	A	111	ILE	0	0.049	-0.100	20.143	0.046	0.046	0.000	0.000	0.000	0.000
227	A	111	ILE	0	-0.098	0.101	21.180	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	112	TYR	0	0.048	-0.138	22.882	-0.039	-0.039	0.000	0.000	0.000	0.000
229	A	112	TYR	0	-0.002	0.127	20.505	0.008	0.008	0.000	0.000	0.000	0.000
230	A	113	LYS	0	0.107	-0.048	24.886	0.013	0.013	0.000	0.000	0.000	0.000
231	A	113	LYS	1	0.804	1.026	28.876	-0.301	-0.301	0.000	0.000	0.000	0.000
232	A	114	THR	0	-0.071	-0.133	27.476	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	114	THR	0	0.024	0.087	25.372	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	115	LYS	0	0.048	-0.094	28.722	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	115	LYS	1	0.929	1.075	31.207	-0.225	-0.225	0.000	0.000	0.000	0.000
236	A	116	GLU	0	0.062	-0.114	28.542	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	116	GLU	-1	-0.828	-0.725	26.979	0.339	0.339	0.000	0.000	0.000	0.000
238	A	117	GLY	0	0.033	-0.091	28.167	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	118	TYR	0	0.017	0.015	26.040	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	118	TYR	0	-0.046	0.067	25.187	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	119	LEU	0	0.169	-0.072	22.169	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	119	LEU	0	-0.115	0.103	19.777	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	120	ALA	0	0.045	-0.103	19.744	-0.048	-0.048	0.000	0.000	0.000	0.000
244	A	120	ALA	0	-0.066	0.093	19.406	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	121	VAL	0	0.078	-0.110	16.188	0.074	0.074	0.000	0.000	0.000	0.000
246	A	121	VAL	0	-0.085	0.106	15.562	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	122	GLY	0	0.074	-0.073	13.780	-0.152	-0.152	0.000	0.000	0.000	0.000
248	A	123	ASN	0	0.059	0.041	11.145	0.056	0.056	0.000	0.000	0.000	0.000
249	A	123	ASN	0	-0.063	0.057	9.155	-0.238	-0.238	0.000	0.000	0.000	0.000
250	A	124	TYR	0	0.055	-0.108	7.727	0.098	0.098	0.000	0.000	0.000	0.000
251	A	124	TYR	0	-0.082	0.076	6.886	0.037	0.037	0.000	0.000	0.000	0.000
252	A	125	PHE	0	0.096	-0.076	8.645	0.376	0.376	0.000	0.000	0.000	0.000
253	A	125	PHE	0	-0.050	0.091	11.139	-0.111	-0.111	0.000	0.000	0.000	0.000
254	A	126	ILE	0	0.065	-0.085	11.641	-0.111	-0.111	0.000	0.000	0.000	0.000
255	A	126	ILE	0	-0.080	0.091	14.248	-0.028	-0.028	0.000	0.000	0.000	0.000
256	A	127	LEU	0	0.119	-0.065	15.164	0.026	0.026	0.000	0.000	0.000	0.000
257	A	127	LEU	0	-0.109	0.079	17.884	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	128	ASP	0	0.036	-0.093	18.171	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	128	ASP	-1	-0.798	-0.786	19.366	0.555	0.555	0.000	0.000	0.000	0.000
260	A	129	PRO	0	-0.045	-0.131	20.842	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	130	ARG	0	0.029	0.006	23.338	-0.038	-0.038	0.000	0.000	0.000	0.000
262	A	130	ARG	1	0.709	0.961	23.028	-0.341	-0.341	0.000	0.000	0.000	0.000
263	A	131	GLY	0	0.018	-0.097	22.895	-0.027	-0.027	0.000	0.000	0.000	0.000
264	A	132	ARG	0	0.042	-0.018	19.104	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	132	ARG	1	0.670	0.967	18.233	-0.475	-0.475	0.000	0.000	0.000	0.000
266	A	133	LEU	0	0.174	-0.079	16.027	0.012	0.012	0.000	0.000	0.000	0.000
267	A	133	LEU	0	-0.151	0.091	14.332	-0.026	-0.026	0.000	0.000	0.000	0.000
268	A	134	PHE	0	0.051	-0.116	12.779	-0.049	-0.049	0.000	0.000	0.000	0.000
269	A	134	PHE	0	-0.085	0.088	12.271	-0.025	-0.025	0.000	0.000	0.000	0.000
270	A	135	ILE	0	0.070	-0.075	9.339	-0.089	-0.089	0.000	0.000	0.000	0.000
271	A	135	ILE	0	-0.098	0.078	8.228	-0.044	-0.044	0.000	0.000	0.000	0.000
272	A	136	PHE	0	0.084	-0.095	6.262	-0.379	-0.379	0.000	0.000	0.000	0.000
273	A	136	PHE	0	-0.100	0.082	7.508	-0.282	-0.282	0.000	0.000	0.000	0.000
274	A	137	ASN	0	0.092	-0.090	2.837	2.993	0.139	0.142	3.089	-0.377	0.001
275	A	137	ASN	0	-0.078	0.091	2.213	-0.499	-0.250	4.897	-3.721	-1.425	0.013
276	A	138	LYS	0	0.071	-0.088	3.906	-0.840	-0.500	0.002	-0.093	-0.248	0.000
277	A	138	LYS	1	0.740	1.008	5.833	-0.993	-0.993	0.000	0.000	0.000	0.000
278	A	139	PRO	0	0.038	-0.108	6.562	-0.432	-0.432	0.000	0.000	0.000	0.000
279	A	140	SER	0	0.048	0.055	10.199	-0.095	-0.095	0.000	0.000	0.000	0.000
280	A	140	SER	0	-0.051	0.051	11.323	0.052	0.052	0.000	0.000	0.000	0.000
281	A	141	ILE	0	0.024	-0.130	9.807	-0.378	-0.378	0.000	0.000	0.000	0.000
282	A	141	ILE	0	-0.033	0.137	7.908	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	142	ALA	0	0.170	-0.092	11.174	-0.156	-0.156	0.000	0.000	0.000	0.000
284	A	142	ALA	0	-0.075	0.111	13.182	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	143	ASN	0	0.049	-0.088	13.775	-0.117	-0.117	0.000	0.000	0.000	0.000
286	A	143	ASN	0	-0.098	0.052	15.675	0.071	0.071	0.000	0.000	0.000	0.000
287	A	144	LYS	0	0.065	-0.079	14.698	-0.109	-0.109	0.000	0.000	0.000	0.000
288	A	144	LYS	1	0.813	1.023	13.083	-0.486	-0.486	0.000	0.000	0.000	0.000
289	A	145	ILE	0	0.140	-0.042	14.833	-0.120	-0.120	0.000	0.000	0.000	0.000
290	A	145	ILE	0	-0.097	0.072	11.634	0.013	0.013	0.000	0.000	0.000	0.000
291	A	146	LEU	0	0.054	-0.120	15.934	-0.084	-0.084	0.000	0.000	0.000	0.000
292	A	146	LEU	0	-0.113	0.075	17.488	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	147	LYS	0	0.070	-0.098	19.013	-0.044	-0.044	0.000	0.000	0.000	0.000
294	A	147	LYS	1	0.750	1.001	19.841	-0.360	-0.360	0.000	0.000	0.000	0.000
295	A	148	TYR	0	0.000	-0.120	19.813	-0.053	-0.053	0.000	0.000	0.000	0.000
296	A	148	TYR	0	-0.062	0.082	18.300	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	149	ILE	0	0.082	-0.120	20.210	-0.044	-0.044	0.000	0.000	0.000	0.000
298	A	149	ILE	0	-0.104	0.097	18.391	0.011	0.011	0.000	0.000	0.000	0.000
299	A	150	TRP	0	0.082	-0.098	21.025	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	150	TRP	0	-0.068	0.105	23.234	0.005	0.005	0.000	0.000	0.000	0.000
301	A	151	LYS	0	0.071	-0.090	24.298	-0.024	-0.024	0.000	0.000	0.000	0.000
302	A	151	LYS	1	0.779	1.008	24.370	-0.267	-0.267	0.000	0.000	0.000	0.000
303	A	152	TRP	0	-0.105	-0.116	23.995	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	152	TRP	0	0.086	0.044	21.663	0.012	0.012	0.000	0.000	0.000	0.000

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