FMO DATABASE

FMODB ID: QN6KY

Calculation Name: 4JQF-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4JQF

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H668

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	325
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1674378.877503
FMO2-HF: Nuclear repulsion	1606460.452275
FMO2-HF: Total energy	-67918.425228
FMO2-MP2: Total energy	-68114.379416

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:190:ALA)

Summations of interaction energy for fragment #1(A:190:ALA)

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.
-6.839	-3.59	0.352	-1.612	-1.989	0.004

Interaction energy analysis for fragmet #1(A:190:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.155 / q_NPA : 0.033

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	191	GLU	-1	-1.021	-0.857	4.068	-2.386	-1.994	0.000	-0.154	-0.238	0.000
5	A	192	ALA	0	0.139	-0.083	3.817	-2.090	-0.554	-0.008	-0.762	-0.766	0.001
6	A	192	ALA	0	-0.080	0.096	5.133	0.106	0.144	-0.001	-0.003	-0.034	0.000
7	A	193	LEU	0	0.052	-0.118	3.677	-1.856	-1.620	0.010	-0.028	-0.218	0.000
8	A	193	LEU	0	-0.086	0.088	2.780	-0.571	0.041	0.352	-0.417	-0.548	0.002
9	A	194	SER	0	0.025	-0.086	4.355	-0.265	-0.158	-0.001	-0.047	-0.058	0.000
10	A	194	SER	0	-0.053	0.063	3.836	-0.384	-0.056	0.000	-0.201	-0.127	0.001
11	A	195	ASN	0	0.035	-0.076	5.945	-0.126	-0.126	0.000	0.000	0.000	0.000
12	A	195	ASN	0	-0.129	0.068	8.625	0.004	0.004	0.000	0.000	0.000	0.000
13	A	196	PRO	0	0.048	-0.087	7.870	0.152	0.152	0.000	0.000	0.000	0.000
14	A	197	GLY	0	0.029	0.004	9.826	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	198	ALA	0	0.061	-0.006	11.798	-0.093	-0.093	0.000	0.000	0.000	0.000
16	A	198	ALA	0	-0.088	0.091	11.241	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	199	LEU	0	-0.023	-0.128	12.276	-0.065	-0.065	0.000	0.000	0.000	0.000
18	A	199	LEU	0	-0.080	0.096	9.059	0.084	0.084	0.000	0.000	0.000	0.000
19	A	200	ASP	0	0.080	-0.073	13.174	-0.112	-0.112	0.000	0.000	0.000	0.000
20	A	200	ASP	-1	-0.835	-0.772	15.218	0.872	0.872	0.000	0.000	0.000	0.000
21	A	201	LEU	0	0.127	-0.083	15.338	0.140	0.140	0.000	0.000	0.000	0.000
22	A	201	LEU	0	-0.082	0.105	17.989	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	202	PRO	0	0.005	-0.109	16.727	0.058	0.058	0.000	0.000	0.000	0.000
24	A	203	SER	0	0.088	0.017	13.103	0.028	0.028	0.000	0.000	0.000	0.000
25	A	203	SER	0	-0.070	0.036	12.016	0.045	0.045	0.000	0.000	0.000	0.000
26	A	204	LEU	0	0.074	-0.110	12.192	0.349	0.349	0.000	0.000	0.000	0.000
27	A	204	LEU	0	-0.120	0.119	11.677	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	205	THR	0	0.029	-0.097	13.101	0.130	0.130	0.000	0.000	0.000	0.000
29	A	205	THR	0	-0.061	0.061	16.930	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	206	SER	0	0.089	-0.065	13.480	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	206	SER	0	-0.037	0.088	12.282	-0.072	-0.072	0.000	0.000	0.000	0.000
32	A	207	LEU	0	0.040	-0.089	9.652	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	207	LEU	0	-0.066	0.108	6.484	0.088	0.088	0.000	0.000	0.000	0.000
34	A	208	LEU	0	0.082	-0.127	10.461	0.178	0.178	0.000	0.000	0.000	0.000
35	A	208	LEU	0	-0.085	0.127	13.262	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	209	SER	0	0.001	-0.092	12.630	-0.078	-0.078	0.000	0.000	0.000	0.000
37	A	209	SER	0	-0.069	0.047	13.723	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	210	GLU	0	0.095	-0.092	10.368	-0.275	-0.275	0.000	0.000	0.000	0.000
39	A	210	GLU	-1	-0.924	-0.789	9.753	1.273	1.273	0.000	0.000	0.000	0.000
40	A	211	LYS	0	0.056	-0.118	10.177	-0.107	-0.107	0.000	0.000	0.000	0.000
41	A	211	LYS	1	0.759	0.996	6.204	-2.276	-2.276	0.000	0.000	0.000	0.000
42	A	212	ALA	0	0.130	-0.081	10.909	-0.165	-0.165	0.000	0.000	0.000	0.000
43	A	212	ALA	0	-0.069	0.098	15.416	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	213	LYS	0	0.104	-0.086	14.227	-0.145	-0.145	0.000	0.000	0.000	0.000
45	A	213	LYS	1	0.757	1.012	12.634	-0.979	-0.979	0.000	0.000	0.000	0.000
46	A	214	GLU	0	0.045	-0.131	11.707	-0.168	-0.168	0.000	0.000	0.000	0.000
47	A	214	GLU	-1	-0.860	-0.773	8.570	1.785	1.785	0.000	0.000	0.000	0.000
48	A	215	PHE	0	0.162	-0.049	13.173	-0.117	-0.117	0.000	0.000	0.000	0.000
49	A	215	PHE	0	-0.094	0.086	14.374	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	216	LEU	0	0.088	-0.097	15.221	-0.092	-0.092	0.000	0.000	0.000	0.000
51	A	216	LEU	0	-0.098	0.087	18.106	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	217	MET	0	0.058	-0.104	16.880	-0.071	-0.071	0.000	0.000	0.000	0.000
53	A	217	MET	0	-0.137	0.073	16.035	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	218	GLU	0	0.039	-0.146	16.095	-0.057	-0.057	0.000	0.000	0.000	0.000
55	A	218	GLU	-1	-0.990	-0.839	12.603	0.411	0.411	0.000	0.000	0.000	0.000
56	A	219	ASN	0	0.000	-0.087	17.294	-0.057	-0.057	0.000	0.000	0.000	0.000
57	A	219	ASN	0	-0.159	0.042	17.024	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	220	ARG	0	0.124	-0.071	20.168	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	220	ARG	1	0.706	0.969	21.853	-0.169	-0.169	0.000	0.000	0.000	0.000
60	A	221	VAL	0	0.084	-0.123	21.744	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	221	VAL	0	-0.084	0.116	20.956	0.003	0.003	0.000	0.000	0.000	0.000
62	A	222	GLN	0	0.119	-0.096	23.474	0.020	0.020	0.000	0.000	0.000	0.000
63	A	222	GLN	0	-0.106	0.083	27.313	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	223	SER	0	0.006	-0.106	26.675	0.012	0.012	0.000	0.000	0.000	0.000
65	A	223	SER	0	-0.035	0.073	28.730	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	224	PHE	0	0.026	-0.073	24.338	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	224	PHE	0	-0.080	0.079	22.250	0.014	0.014	0.000	0.000	0.000	0.000
68	A	225	TYR	0	0.146	-0.069	25.878	0.008	0.008	0.000	0.000	0.000	0.000
69	A	225	TYR	0	-0.108	0.078	27.404	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	226	GLN	0	0.126	-0.078	23.517	0.012	0.012	0.000	0.000	0.000	0.000
71	A	226	GLN	0	-0.140	0.062	22.698	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	227	GLN	0	0.020	-0.141	22.699	0.035	0.035	0.000	0.000	0.000	0.000
73	A	227	GLN	0	-0.096	0.076	25.930	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	228	GLU	0	0.065	-0.114	23.438	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	228	GLU	-1	-0.893	-0.805	23.451	0.220	0.220	0.000	0.000	0.000	0.000
76	A	229	LEU	0	0.047	-0.102	19.397	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	229	LEU	0	-0.059	0.100	18.421	0.014	0.014	0.000	0.000	0.000	0.000
78	A	230	GLU	0	0.051	-0.086	18.464	0.047	0.047	0.000	0.000	0.000	0.000
79	A	230	GLU	-1	-0.873	-0.824	21.055	0.318	0.318	0.000	0.000	0.000	0.000
80	A	231	MET	0	0.074	-0.094	20.178	0.001	0.001	0.000	0.000	0.000	0.000
81	A	231	MET	0	-0.141	0.071	22.550	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	232	VAL	0	0.082	-0.109	17.248	-0.059	-0.059	0.000	0.000	0.000	0.000
83	A	232	VAL	0	-0.115	0.108	15.381	0.003	0.003	0.000	0.000	0.000	0.000
84	A	233	GLU	0	0.134	-0.095	16.532	0.075	0.075	0.000	0.000	0.000	0.000
85	A	233	GLU	-1	-0.948	-0.807	14.609	0.201	0.201	0.000	0.000	0.000	0.000
86	A	234	SER	0	0.112	-0.042	12.204	0.007	0.007	0.000	0.000	0.000	0.000
87	A	234	SER	0	-0.057	0.060	11.130	0.012	0.012	0.000	0.000	0.000	0.000
88	A	235	LEU	0	0.009	-0.110	11.865	0.153	0.153	0.000	0.000	0.000	0.000
89	A	235	LEU	0	-0.077	0.092	12.306	0.008	0.008	0.000	0.000	0.000	0.000
90	A	236	LEU	0	0.142	-0.100	13.800	0.101	0.101	0.000	0.000	0.000	0.000
91	A	236	LEU	0	-0.101	0.114	17.276	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	237	SER	0	-0.035	-0.111	13.572	0.024	0.024	0.000	0.000	0.000	0.000
93	A	237	SER	0	-0.073	0.047	12.924	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	238	LEU	0	0.139	-0.087	10.896	-0.067	-0.067	0.000	0.000	0.000	0.000
95	A	238	LEU	0	-0.124	0.094	8.626	0.067	0.067	0.000	0.000	0.000	0.000
96	A	239	ALA	0	0.105	-0.116	11.651	0.072	0.072	0.000	0.000	0.000	0.000
97	A	239	ALA	0	-0.073	0.104	15.389	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	240	ASN	0	0.048	-0.063	14.849	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	240	ASN	0	-0.097	0.075	16.685	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	241	GLN	0	0.059	-0.108	15.474	-0.068	-0.068	0.000	0.000	0.000	0.000
101	A	241	GLN	0	-0.054	0.096	12.966	-0.071	-0.071	0.000	0.000	0.000	0.000
102	A	242	PRO	0	0.001	-0.121	16.461	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	243	VAL	0	0.076	0.017	18.296	-0.046	-0.046	0.000	0.000	0.000	0.000
104	A	243	VAL	0	-0.034	0.116	17.056	0.004	0.004	0.000	0.000	0.000	0.000
105	A	244	ILE	0	0.021	-0.115	19.308	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	244	ILE	0	-0.075	0.092	18.011	0.003	0.003	0.000	0.000	0.000	0.000
107	A	245	HIS	0	0.019	-0.110	20.792	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	245	HIS	0	-0.134	0.065	20.544	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	246	SER	0	-0.083	-0.151	23.306	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	246	SER	0	0.067	0.049	23.555	0.002	0.002	0.000	0.000	0.000	0.000
111	A	258	THR	0	0.043	0.068	29.548	0.000	0.000	0.000	0.000	0.000	0.000
112	A	258	THR	0	-0.062	0.012	30.347	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	259	THR	0	0.169	-0.065	26.074	0.020	0.020	0.000	0.000	0.000	0.000
114	A	259	THR	0	-0.015	0.099	24.756	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	260	SER	0	0.074	-0.029	25.190	0.027	0.027	0.000	0.000	0.000	0.000
116	A	260	SER	0	-0.043	0.056	28.231	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	261	LYS	0	0.064	-0.079	26.044	0.020	0.020	0.000	0.000	0.000	0.000
118	A	261	LYS	1	0.855	1.047	28.651	-0.189	-0.189	0.000	0.000	0.000	0.000
119	A	262	ALA	0	0.122	-0.083	24.193	0.015	0.015	0.000	0.000	0.000	0.000
120	A	262	ALA	0	-0.038	0.129	23.272	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	263	ILE	0	0.072	-0.095	21.238	0.047	0.047	0.000	0.000	0.000	0.000
122	A	263	ILE	0	-0.072	0.093	20.587	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	264	HIS	0	0.124	-0.062	21.697	0.046	0.046	0.000	0.000	0.000	0.000
124	A	264	HIS	0	-0.123	0.060	25.877	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	265	SER	0	0.109	-0.053	23.649	0.018	0.018	0.000	0.000	0.000	0.000
126	A	265	SER	0	-0.070	0.053	23.801	0.006	0.006	0.000	0.000	0.000	0.000
127	A	266	ILE	0	0.026	-0.092	19.158	0.002	0.002	0.000	0.000	0.000	0.000
128	A	266	ILE	0	-0.065	0.109	16.123	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	267	PHE	0	0.112	-0.089	18.978	0.078	0.078	0.000	0.000	0.000	0.000
130	A	267	PHE	0	-0.082	0.092	16.844	0.006	0.006	0.000	0.000	0.000	0.000
131	A	268	LYS	0	0.083	-0.085	20.006	0.033	0.033	0.000	0.000	0.000	0.000
132	A	268	LYS	1	0.805	1.048	24.449	-0.301	-0.301	0.000	0.000	0.000	0.000
133	A	269	ASN	0	0.094	-0.072	21.451	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	269	ASN	0	-0.127	0.048	20.883	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	270	ALA	0	0.140	-0.098	17.424	0.007	0.007	0.000	0.000	0.000	0.000
136	A	270	ALA	0	-0.092	0.101	16.634	0.014	0.014	0.000	0.000	0.000	0.000
137	A	271	ILE	0	0.075	-0.108	18.401	0.055	0.055	0.000	0.000	0.000	0.000
138	A	271	ILE	0	-0.101	0.096	20.134	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	272	GLN	0	0.098	-0.089	20.677	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	272	GLN	0	-0.089	0.099	22.914	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	273	LEU	0	0.102	-0.076	18.485	-0.058	-0.058	0.000	0.000	0.000	0.000
142	A	273	LEU	0	-0.081	0.090	16.594	0.030	0.030	0.000	0.000	0.000	0.000
143	A	274	LEU	0	0.050	-0.105	19.118	0.007	0.007	0.000	0.000	0.000	0.000
144	A	274	LEU	0	-0.101	0.083	15.881	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	275	GLN	0	0.024	-0.133	19.732	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	275	GLN	0	-0.063	0.088	23.952	0.004	0.004	0.000	0.000	0.000	0.000
147	A	276	GLU	0	0.042	-0.118	22.790	-0.044	-0.044	0.000	0.000	0.000	0.000
148	A	276	GLU	-1	-0.987	-0.832	22.002	0.485	0.485	0.000	0.000	0.000	0.000
149	A	277	LYS	0	-0.001	-0.129	19.998	-0.039	-0.039	0.000	0.000	0.000	0.000
150	A	277	LYS	1	0.804	1.040	14.854	-0.918	-0.918	0.000	0.000	0.000	0.000
151	A	278	GLY	0	0.021	-0.087	21.513	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	279	LEU	0	0.091	0.020	20.430	-0.051	-0.051	0.000	0.000	0.000	0.000
153	A	279	LEU	0	-0.084	0.099	17.779	0.015	0.015	0.000	0.000	0.000	0.000
154	A	280	VAL	0	-0.022	-0.114	21.962	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	280	VAL	0	-0.031	0.104	21.367	0.003	0.003	0.000	0.000	0.000	0.000
156	A	281	PHE	0	0.045	-0.081	24.071	0.010	0.010	0.000	0.000	0.000	0.000
157	A	281	PHE	0	-0.124	0.063	27.473	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	282	GLN	0	0.121	-0.121	27.621	0.001	0.001	0.000	0.000	0.000	0.000
159	A	282	GLN	0	-0.070	0.121	28.338	0.010	0.010	0.000	0.000	0.000	0.000
160	A	283	LYS	0	0.036	-0.107	30.447	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	283	LYS	1	0.819	1.031	32.694	-0.172	-0.172	0.000	0.000	0.000	0.000
162	A	284	ASP	0	0.122	-0.093	34.088	0.008	0.008	0.000	0.000	0.000	0.000
163	A	284	ASP	-1	-1.041	-0.840	37.559	0.153	0.153	0.000	0.000	0.000	0.000
164	A	285	ASP	0	0.033	-0.120	36.159	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	285	ASP	-1	-0.897	-0.842	34.543	0.183	0.183	0.000	0.000	0.000	0.000
166	A	286	GLY	0	-0.012	-0.109	37.171	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	287	PHE	0	0.012	-0.007	34.064	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	287	PHE	0	-0.119	0.084	33.265	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	288	ASP	0	0.226	-0.069	32.024	0.010	0.010	0.000	0.000	0.000	0.000
170	A	288	ASP	-1	-1.005	-0.840	31.173	0.236	0.236	0.000	0.000	0.000	0.000
171	A	289	ASN	0	0.043	-0.064	28.328	0.019	0.019	0.000	0.000	0.000	0.000
172	A	289	ASN	0	-0.098	0.048	28.120	0.015	0.015	0.000	0.000	0.000	0.000
173	A	290	LEU	0	0.163	-0.089	27.717	0.018	0.018	0.000	0.000	0.000	0.000
174	A	290	LEU	0	-0.131	0.098	29.187	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	291	TYR	0	0.028	-0.122	25.894	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	291	TYR	0	-0.054	0.111	25.328	0.009	0.009	0.000	0.000	0.000	0.000
177	A	292	TYR	0	0.081	-0.090	27.264	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	292	TYR	0	-0.068	0.077	28.821	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	293	VAL	0	0.150	-0.103	23.907	0.019	0.019	0.000	0.000	0.000	0.000
180	A	293	VAL	0	-0.101	0.122	22.256	0.003	0.003	0.000	0.000	0.000	0.000
181	A	294	THR	0	0.008	-0.095	24.596	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	294	THR	0	-0.028	0.061	24.586	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	295	ARG	0	0.139	-0.051	23.487	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	295	ARG	1	0.929	1.090	21.481	-0.241	-0.241	0.000	0.000	0.000	0.000
185	A	296	GLU	0	-0.015	-0.135	24.930	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	296	GLU	-1	-0.836	-0.723	24.285	0.182	0.182	0.000	0.000	0.000	0.000
187	A	297	ASP	0	0.148	-0.088	26.864	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	297	ASP	-1	-0.879	-0.820	29.685	0.173	0.173	0.000	0.000	0.000	0.000
189	A	298	LYS	0	0.106	-0.076	30.092	0.002	0.002	0.000	0.000	0.000	0.000
190	A	298	LYS	1	0.768	1.009	27.616	-0.163	-0.163	0.000	0.000	0.000	0.000
191	A	299	ASP	0	0.055	-0.113	32.149	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	299	ASP	-1	-0.867	-0.783	35.366	0.117	0.117	0.000	0.000	0.000	0.000
193	A	300	LEU	0	0.059	-0.109	32.624	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	300	LEU	0	-0.086	0.103	30.174	0.001	0.001	0.000	0.000	0.000	0.000
195	A	301	HIS	0	0.105	-0.114	31.846	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	301	HIS	0	-0.047	0.101	28.239	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	302	ARG	0	0.109	-0.062	32.777	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	302	ARG	1	0.765	0.993	35.358	-0.110	-0.110	0.000	0.000	0.000	0.000
199	A	303	LYS	0	0.047	-0.082	36.263	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	303	LYS	1	0.781	1.013	37.092	-0.117	-0.117	0.000	0.000	0.000	0.000
201	A	304	ILE	0	0.052	-0.103	34.796	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	304	ILE	0	-0.048	0.112	33.398	0.001	0.001	0.000	0.000	0.000	0.000
203	A	305	HIS	0	0.189	-0.068	35.918	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	305	HIS	0	-0.158	0.073	35.477	0.002	0.002	0.000	0.000	0.000	0.000
205	A	306	ARG	0	0.121	-0.064	36.972	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	306	ARG	1	0.750	0.989	40.779	-0.085	-0.085	0.000	0.000	0.000	0.000
207	A	307	ILE	0	0.043	-0.099	39.711	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	307	ILE	0	-0.098	0.081	38.668	0.000	0.000	0.000	0.000	0.000	0.000
209	A	308	ILE	0	0.082	-0.102	38.466	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	308	ILE	0	-0.068	0.110	35.455	0.001	0.001	0.000	0.000	0.000	0.000
211	A	309	GLN	0	0.091	-0.085	39.885	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	309	GLN	0	-0.104	0.068	40.069	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	310	GLN	0	-0.026	-0.080	42.164	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	310	GLN	0	-0.099	0.063	44.572	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	311	ASP	0	0.144	-0.055	43.550	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	311	ASP	-1	-0.851	-0.776	45.290	0.077	0.077	0.000	0.000	0.000	0.000
217	A	312	CYS	0	0.112	-0.097	43.136	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	312	CYS	0	-0.268	0.132	41.063	0.003	0.003	0.000	0.000	0.000	0.000
219	A	313	GLN	0	0.016	-0.121	43.903	0.000	0.000	0.000	0.000	0.000	0.000
220	A	313	GLN	0	-0.066	0.089	45.987	0.002	0.002	0.000	0.000	0.000	0.000
221	A	314	LYS	0	0.114	-0.120	47.108	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	314	LYS	1	0.713	0.997	44.437	-0.090	-0.090	0.000	0.000	0.000	0.000
223	A	315	PRO	0	-0.023	-0.105	48.875	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	316	ASN	0	0.095	0.056	51.216	0.002	0.002	0.000	0.000	0.000	0.000
225	A	316	ASN	0	-0.101	0.050	51.133	0.001	0.001	0.000	0.000	0.000	0.000
226	A	317	HIS	0	0.136	-0.055	52.505	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	317	HIS	0	-0.091	0.070	54.238	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	318	MET	0	0.015	-0.095	49.981	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	318	MET	0	-0.114	0.048	48.856	0.001	0.001	0.000	0.000	0.000	0.000
230	A	319	GLU	0	0.132	-0.080	46.579	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	319	GLU	-1	-1.008	-0.844	44.888	0.075	0.075	0.000	0.000	0.000	0.000
232	A	320	LYS	0	0.100	-0.090	45.644	0.003	0.003	0.000	0.000	0.000	0.000
233	A	320	LYS	1	0.757	1.010	45.205	-0.070	-0.070	0.000	0.000	0.000	0.000
234	A	321	GLY	0	0.087	-0.063	41.573	0.003	0.003	0.000	0.000	0.000	0.000
235	A	322	CYS	0	0.029	0.012	40.222	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	323	HIS	0	0.223	-0.036	38.452	0.003	0.003	0.000	0.000	0.000	0.000
237	A	323	HIS	0	-0.060	0.101	36.879	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	324	PHE	0	0.166	-0.071	34.697	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	324	PHE	0	-0.104	0.100	30.609	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	325	LEU	0	0.082	-0.118	35.827	0.005	0.005	0.000	0.000	0.000	0.000
241	A	325	LEU	0	-0.068	0.111	35.907	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	326	HIS	0	0.070	-0.070	37.828	0.001	0.001	0.000	0.000	0.000	0.000
243	A	326	HIS	0	-0.093	0.086	41.041	0.003	0.003	0.000	0.000	0.000	0.000
244	A	327	ILE	0	0.121	-0.089	37.249	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	327	ILE	0	-0.059	0.109	35.807	0.000	0.000	0.000	0.000	0.000	0.000
246	A	328	LEU	0	0.135	-0.101	36.258	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	328	LEU	0	-0.113	0.104	33.698	0.001	0.001	0.000	0.000	0.000	0.000
248	A	329	ALA	0	0.033	-0.123	36.940	0.004	0.004	0.000	0.000	0.000	0.000
249	A	329	ALA	0	-0.084	0.106	41.156	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	330	CYS	0	0.044	-0.149	40.513	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	330	CYS	0	-0.142	0.104	40.689	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	331	ALA	0	0.138	-0.059	37.162	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	331	ALA	0	-0.043	0.114	36.528	0.002	0.002	0.000	0.000	0.000	0.000
254	A	332	ARG	0	0.022	-0.112	38.443	0.001	0.001	0.000	0.000	0.000	0.000
255	A	332	ARG	1	0.816	1.020	34.189	-0.181	-0.181	0.000	0.000	0.000	0.000
256	A	333	LEU	0	0.067	-0.090	39.161	0.001	0.001	0.000	0.000	0.000	0.000
257	A	333	LEU	0	-0.105	0.096	43.516	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	334	SER	0	-0.014	-0.109	41.717	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	334	SER	0	-0.091	0.039	41.601	0.000	0.000	0.000	0.000	0.000	0.000
260	A	335	ILE	0	-0.002	-0.082	38.015	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	335	ILE	0	-0.117	0.059	36.243	0.001	0.001	0.000	0.000	0.000	0.000
262	A	336	ARG	0	0.141	-0.101	36.189	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	336	ARG	1	0.744	1.019	32.211	-0.177	-0.177	0.000	0.000	0.000	0.000
264	A	337	PRO	0	0.070	-0.059	37.085	0.008	0.008	0.000	0.000	0.000	0.000
265	A	338	GLY	0	0.005	-0.003	35.316	0.001	0.001	0.000	0.000	0.000	0.000
266	A	339	LEU	0	0.122	0.006	32.820	0.017	0.017	0.000	0.000	0.000	0.000
267	A	339	LEU	0	-0.133	0.113	31.644	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	340	SER	0	0.031	-0.060	30.026	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	340	SER	0	0.018	0.085	28.219	0.002	0.002	0.000	0.000	0.000	0.000
270	A	341	GLU	0	0.151	-0.106	30.684	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	341	GLU	-1	-0.986	-0.830	30.494	0.210	0.210	0.000	0.000	0.000	0.000
272	A	342	ALA	0	0.095	-0.116	26.027	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	342	ALA	0	-0.033	0.148	24.980	0.005	0.005	0.000	0.000	0.000	0.000
274	A	343	VAL	0	0.138	-0.077	26.146	0.015	0.015	0.000	0.000	0.000	0.000
275	A	343	VAL	0	-0.138	0.072	26.778	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	344	LEU	0	0.090	-0.107	27.644	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	344	LEU	0	-0.112	0.093	31.240	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	345	GLN	0	0.078	-0.083	27.374	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	345	GLN	0	-0.128	0.062	25.870	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	346	GLN	0	0.107	-0.093	24.724	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	346	GLN	0	-0.140	0.074	21.841	0.017	0.017	0.000	0.000	0.000	0.000
282	A	347	VAL	0	0.059	-0.089	25.544	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	347	VAL	0	-0.126	0.050	28.761	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	348	LEU	0	0.052	-0.101	28.582	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	348	LEU	0	-0.094	0.084	29.624	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	349	GLU	0	0.144	-0.084	25.386	-0.024	-0.024	0.000	0.000	0.000	0.000
287	A	349	GLU	-1	-0.906	-0.780	23.241	0.312	0.312	0.000	0.000	0.000	0.000
288	A	350	LEU	0	0.159	-0.058	26.074	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	350	LEU	0	-0.162	0.064	25.138	0.005	0.005	0.000	0.000	0.000	0.000
290	A	351	LEU	0	0.037	-0.111	26.852	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	351	LEU	0	-0.124	0.057	31.159	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	352	GLU	0	0.141	-0.069	29.495	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	352	GLU	-1	-0.892	-0.789	28.506	0.156	0.156	0.000	0.000	0.000	0.000
294	A	353	ASP	0	0.054	-0.144	26.151	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	353	ASP	-1	-1.028	-0.865	23.894	0.201	0.201	0.000	0.000	0.000	0.000
296	A	354	GLN	0	-0.063	-0.140	27.436	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	354	GLN	0	-0.127	0.049	28.557	0.009	0.009	0.000	0.000	0.000	0.000
298	A	355	SER	0	0.018	-0.061	30.092	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	355	SER	0	-0.071	0.065	31.177	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	356	ASP	0	0.085	-0.118	32.730	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	356	ASP	-1	-0.951	-0.821	33.274	0.105	0.105	0.000	0.000	0.000	0.000
302	A	357	ILE	0	-0.032	-0.122	33.583	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	357	ILE	0	-0.086	0.077	32.155	0.000	0.000	0.000	0.000	0.000	0.000
304	A	358	VAL	0	0.168	-0.071	33.572	0.005	0.005	0.000	0.000	0.000	0.000
305	A	358	VAL	0	-0.116	0.098	34.616	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	359	SER	0	0.070	-0.106	33.477	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	359	SER	0	-0.073	0.071	32.041	0.002	0.002	0.000	0.000	0.000	0.000
308	A	360	THR	0	-0.047	-0.088	34.743	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	360	THR	0	-0.047	0.047	38.735	0.001	0.001	0.000	0.000	0.000	0.000
310	A	361	MET	0	0.074	-0.089	36.872	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	361	MET	0	-0.114	0.066	38.609	0.000	0.000	0.000	0.000	0.000	0.000
312	A	362	GLU	0	0.153	-0.092	33.977	0.004	0.004	0.000	0.000	0.000	0.000
313	A	362	GLU	-1	-1.006	-0.836	32.449	0.160	0.160	0.000	0.000	0.000	0.000
314	A	363	HIS	0	-0.008	-0.087	33.366	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	363	HIS	0	-0.085	0.070	30.441	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	364	TYR	0	0.179	-0.083	34.340	0.002	0.002	0.000	0.000	0.000	0.000
317	A	364	TYR	0	-0.179	0.037	38.243	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	365	TYR	0	0.068	-0.099	36.033	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	365	TYR	0	-0.047	0.118	30.367	0.003	0.003	0.000	0.000	0.000	0.000
320	A	366	THR	0	0.023	-0.099	37.002	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	366	THR	0	0.002	0.075	39.680	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	367	ALA	0	0.156	-0.037	37.783	0.006	0.006	0.000	0.000	0.000	0.000
323	A	367	ALA	0	-0.088	0.084	40.386	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	368	PHE	0	-0.162	-0.173	37.316	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	368	PHE	0	0.056	0.055	34.332	-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:190:ALA)