FMO DATABASE

FMODB ID: 89M7Y

Calculation Name: 3NFT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NFT

Chain ID: A

ChEMBL ID:

UniProt ID: Q63K37

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3144699.731722
FMO2-HF: Nuclear repulsion	3044135.844868
FMO2-HF: Total energy	-100563.886854
FMO2-MP2: Total energy	-100860.204753

3D Structure

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:1034:ALA)

Summations of interaction energy for fragment #1(A:1034: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.
-10.67	-5.779	12.347	-6.904	-10.337	-0.028

Interaction energy analysis for fragmet #1(A:1034:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : 0.005

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].
3	A	1036	THR	0	-0.062	-0.057	3.802	-0.974	1.649	-0.020	-1.440	-1.164	0.005
4	A	1037	ASP	-1	-0.826	-0.920	3.360	-1.055	-0.419	0.034	-0.307	-0.363	-0.002
5	A	1038	ASP	-1	-0.848	-0.919	5.618	0.714	0.714	0.000	0.000	0.000	0.000
6	A	1039	ASP	-1	-0.764	-0.846	2.114	-1.573	-1.419	3.298	-1.711	-1.741	-0.008
7	A	1040	LEU	0	-0.006	-0.006	2.405	-0.314	1.007	2.246	-1.086	-2.481	-0.006
8	A	1041	ARG	1	0.808	0.902	3.305	0.157	-0.221	0.050	0.459	-0.131	0.000
9	A	1042	ALA	0	-0.028	-0.008	5.469	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	1043	ALA	0	-0.043	-0.004	3.053	-0.273	0.028	0.055	-0.090	-0.267	0.000
11	A	1044	GLY	0	-0.023	-0.018	5.046	-0.233	-0.245	-0.001	-0.002	0.015	0.000
12	A	1045	VAL	0	-0.037	-0.018	6.065	-0.324	-0.324	0.000	0.000	0.000	0.000
13	A	1046	ASP	-1	-0.756	-0.870	7.375	0.293	0.293	0.000	0.000	0.000	0.000
14	A	1047	ARG	1	0.882	0.911	10.014	0.072	0.072	0.000	0.000	0.000	0.000
15	A	1048	ARG	1	0.855	0.897	12.143	-0.244	-0.244	0.000	0.000	0.000	0.000
16	A	1049	VAL	0	-0.007	0.005	13.923	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	1050	PRO	0	-0.008	-0.001	14.459	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	1051	GLU	-1	-0.710	-0.825	14.918	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	1052	GLN	0	-0.008	0.000	18.131	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	1053	LYS	1	0.807	0.892	19.933	-0.181	-0.181	0.000	0.000	0.000	0.000
21	A	1054	LEU	0	-0.010	-0.010	19.761	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	1055	GLY	0	0.024	0.022	22.397	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	1056	ALA	0	0.029	0.013	24.166	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	1057	ALA	0	-0.013	-0.004	25.865	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	1058	ILE	0	-0.023	-0.020	25.683	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	1059	ASP	-1	-0.883	-0.938	28.092	0.024	0.024	0.000	0.000	0.000	0.000
27	A	1060	GLU	-1	-0.811	-0.865	30.166	0.050	0.050	0.000	0.000	0.000	0.000
28	A	1061	PHE	0	-0.033	-0.017	31.715	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	1062	ALA	0	-0.005	-0.005	32.851	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	1063	SER	0	-0.116	-0.063	34.477	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	1064	LEU	0	-0.056	-0.004	36.385	0.000	0.000	0.000	0.000	0.000	0.000
32	A	1065	ARG	1	0.928	0.949	38.672	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	1066	LEU	0	0.035	0.030	42.255	0.003	0.003	0.000	0.000	0.000	0.000
34	A	1067	PRO	0	0.026	0.013	45.528	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	1068	ASP	-1	-0.793	-0.874	48.649	0.008	0.008	0.000	0.000	0.000	0.000
36	A	1069	ARG	1	0.801	0.897	50.752	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	1070	ILE	0	0.018	0.017	50.791	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	1071	ASP	-1	-0.818	-0.917	53.385	0.007	0.007	0.000	0.000	0.000	0.000
39	A	1072	GLY	0	-0.003	0.002	56.656	0.000	0.000	0.000	0.000	0.000	0.000
40	A	1073	ARG	1	0.807	0.899	53.435	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	1074	PHE	0	0.000	-0.015	51.984	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	1075	VAL	0	-0.030	-0.010	47.905	0.001	0.001	0.000	0.000	0.000	0.000
43	A	1076	ASP	-1	-0.882	-0.946	47.759	0.025	0.025	0.000	0.000	0.000	0.000
44	A	1077	GLY	0	-0.001	0.003	45.501	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	1078	ARG	1	0.750	0.846	34.845	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	1079	ARG	1	0.861	0.898	40.443	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	1080	ALA	0	0.024	0.016	35.111	0.001	0.001	0.000	0.000	0.000	0.000
48	A	1081	ASN	0	0.015	0.020	32.226	0.004	0.004	0.000	0.000	0.000	0.000
49	A	1082	LEU	0	0.029	-0.006	32.723	0.003	0.003	0.000	0.000	0.000	0.000
50	A	1083	THR	0	-0.008	-0.022	30.501	0.005	0.005	0.000	0.000	0.000	0.000
51	A	1084	VAL	0	0.010	0.015	27.363	0.011	0.011	0.000	0.000	0.000	0.000
52	A	1085	PHE	0	0.027	0.006	26.738	0.006	0.006	0.000	0.000	0.000	0.000
53	A	1086	ASP	-1	-0.873	-0.926	26.521	0.105	0.105	0.000	0.000	0.000	0.000
54	A	1087	ASP	-1	-0.821	-0.893	23.909	0.175	0.175	0.000	0.000	0.000	0.000
55	A	1088	ALA	0	0.010	0.003	22.264	0.018	0.018	0.000	0.000	0.000	0.000
56	A	1089	ARG	1	0.792	0.879	21.588	-0.093	-0.093	0.000	0.000	0.000	0.000
57	A	1090	VAL	0	-0.052	-0.029	21.214	0.014	0.014	0.000	0.000	0.000	0.000
58	A	1091	ALA	0	0.017	0.016	18.275	0.032	0.032	0.000	0.000	0.000	0.000
59	A	1092	VAL	0	0.026	0.018	17.070	0.033	0.033	0.000	0.000	0.000	0.000
60	A	1093	ARG	1	0.824	0.892	17.145	-0.144	-0.144	0.000	0.000	0.000	0.000
61	A	1094	GLY	0	-0.031	-0.014	16.675	0.027	0.027	0.000	0.000	0.000	0.000
62	A	1095	HIS	0	-0.002	0.003	10.298	0.140	0.140	0.000	0.000	0.000	0.000
63	A	1096	ALA	0	0.059	0.038	12.297	0.058	0.058	0.000	0.000	0.000	0.000
64	A	1097	ARG	1	0.905	0.948	13.504	-0.275	-0.275	0.000	0.000	0.000	0.000
65	A	1098	ALA	0	0.011	0.019	10.064	0.059	0.059	0.000	0.000	0.000	0.000
66	A	1099	GLN	0	0.007	-0.006	8.655	0.224	0.224	0.000	0.000	0.000	0.000
67	A	1100	ARG	1	0.836	0.909	9.350	-0.201	-0.201	0.000	0.000	0.000	0.000
68	A	1101	ASN	0	-0.002	-0.010	10.788	-0.060	-0.060	0.000	0.000	0.000	0.000
69	A	1102	LEU	0	-0.030	-0.012	3.090	-0.593	-0.069	0.051	-0.163	-0.413	0.001
70	A	1103	LEU	0	0.026	0.009	7.248	0.088	0.088	0.000	0.000	0.000	0.000
71	A	1104	GLU	-1	-0.821	-0.907	8.866	0.298	0.298	0.000	0.000	0.000	0.000
72	A	1105	ARG	1	0.859	0.942	5.979	-2.622	-2.622	0.000	0.000	0.000	0.000
73	A	1106	LEU	0	0.030	0.017	3.347	-0.438	-0.143	0.015	-0.072	-0.239	0.000
74	A	1107	GLU	-1	-0.828	-0.914	7.509	-0.077	-0.077	0.000	0.000	0.000	0.000
75	A	1108	THR	0	-0.066	-0.053	11.122	-0.090	-0.090	0.000	0.000	0.000	0.000
76	A	1109	GLU	-1	-0.949	-0.978	6.357	0.496	0.496	0.000	0.000	0.000	0.000
77	A	1110	LEU	0	-0.037	-0.015	9.815	-0.133	-0.133	0.000	0.000	0.000	0.000
78	A	1111	LEU	0	-0.063	-0.030	12.030	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	1112	GLY	0	-0.054	0.002	13.613	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	1122	GLY	0	0.032	0.015	34.768	0.000	0.000	0.000	0.000	0.000	0.000
81	A	1123	GLY	0	-0.026	-0.029	31.481	0.002	0.002	0.000	0.000	0.000	0.000
82	A	1124	ILE	0	-0.012	-0.003	25.866	0.001	0.001	0.000	0.000	0.000	0.000
83	A	1125	GLN	0	-0.047	-0.021	26.273	0.010	0.010	0.000	0.000	0.000	0.000
84	A	1126	PRO	0	0.034	0.008	20.938	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	1127	ASP	-1	-0.860	-0.919	19.000	-0.172	-0.172	0.000	0.000	0.000	0.000
86	A	1128	PRO	0	0.000	-0.020	19.698	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	1129	ILE	0	-0.022	-0.005	15.394	0.002	0.002	0.000	0.000	0.000	0.000
88	A	1130	LEU	0	0.022	0.022	14.517	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	1131	GLN	0	-0.020	-0.022	15.584	0.016	0.016	0.000	0.000	0.000	0.000
90	A	1132	GLY	0	0.023	0.019	17.566	0.007	0.007	0.000	0.000	0.000	0.000
91	A	1133	LEU	0	-0.006	-0.013	11.317	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	1134	VAL	0	0.024	0.016	13.029	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	1135	ASP	-1	-0.874	-0.926	14.670	-0.095	-0.095	0.000	0.000	0.000	0.000
94	A	1136	VAL	0	-0.060	-0.029	12.328	0.013	0.013	0.000	0.000	0.000	0.000
95	A	1137	ILE	0	0.007	0.009	9.494	0.003	0.003	0.000	0.000	0.000	0.000
96	A	1138	GLY	0	-0.001	0.003	12.568	0.068	0.068	0.000	0.000	0.000	0.000
97	A	1139	GLN	0	-0.071	-0.053	16.048	0.043	0.043	0.000	0.000	0.000	0.000
98	A	1140	GLY	0	0.041	0.014	12.795	0.013	0.013	0.000	0.000	0.000	0.000
99	A	1141	LYS	1	0.759	0.864	13.238	-0.177	-0.177	0.000	0.000	0.000	0.000
100	A	1142	SER	0	0.026	0.019	15.053	0.026	0.026	0.000	0.000	0.000	0.000
101	A	1143	ASP	-1	-0.812	-0.887	15.905	-0.100	-0.100	0.000	0.000	0.000	0.000
102	A	1144	ILE	0	-0.037	-0.007	11.189	0.012	0.012	0.000	0.000	0.000	0.000
103	A	1145	ASP	-1	-0.832	-0.904	15.506	0.180	0.180	0.000	0.000	0.000	0.000
104	A	1146	ALA	0	-0.026	-0.012	18.652	0.002	0.002	0.000	0.000	0.000	0.000
105	A	1147	TYR	0	-0.022	-0.051	17.796	0.011	0.011	0.000	0.000	0.000	0.000
106	A	1148	ALA	0	-0.002	0.014	17.811	0.004	0.004	0.000	0.000	0.000	0.000
107	A	1149	THR	0	-0.066	-0.043	19.635	0.005	0.005	0.000	0.000	0.000	0.000
108	A	1150	ILE	0	0.003	-0.007	22.734	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	1151	VAL	0	0.031	0.012	20.428	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	1152	GLU	-1	-0.746	-0.822	23.067	0.120	0.120	0.000	0.000	0.000	0.000
111	A	1153	GLY	0	0.032	0.005	24.534	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	1154	LEU	0	0.029	-0.005	26.498	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	1155	THR	0	-0.015	-0.018	24.881	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	1156	LYS	1	0.867	0.946	27.509	-0.073	-0.073	0.000	0.000	0.000	0.000
115	A	1157	TYR	0	0.059	0.016	30.077	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	1158	PHE	0	0.041	0.038	28.782	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	1159	GLN	0	-0.011	-0.021	30.645	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	1160	SER	0	-0.082	-0.050	32.489	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	1161	VAL	0	0.034	0.010	35.160	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	1162	ALA	0	0.047	0.022	34.432	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	1163	ASP	-1	-0.819	-0.888	36.411	0.050	0.050	0.000	0.000	0.000	0.000
122	A	1164	VAL	0	0.002	0.002	38.211	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	1165	MET	0	-0.016	-0.012	37.424	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	1166	SER	0	0.013	0.002	39.035	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	1167	LYS	1	0.812	0.877	40.593	-0.049	-0.049	0.000	0.000	0.000	0.000
126	A	1168	LEU	0	-0.012	0.007	44.101	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	1169	GLN	0	-0.020	-0.027	42.478	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	1170	ASP	-1	-0.839	-0.881	47.249	0.034	0.034	0.000	0.000	0.000	0.000
129	A	1171	TYR	0	-0.065	-0.035	49.294	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	1172	ILE	0	-0.012	-0.001	48.543	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	1173	SER	0	-0.003	0.003	52.110	0.001	0.001	0.000	0.000	0.000	0.000
132	A	1174	ALA	0	0.029	0.020	54.716	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	1175	LYS	1	0.867	0.923	57.231	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	1176	ASP	-1	-0.826	-0.901	60.693	0.010	0.010	0.000	0.000	0.000	0.000
135	A	1177	ASP	-1	-0.815	-0.926	62.052	0.011	0.011	0.000	0.000	0.000	0.000
136	A	1178	LYS	1	0.822	0.906	60.740	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	1179	ASN	0	-0.048	-0.018	59.964	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	1180	MET	0	0.020	0.041	52.790	0.001	0.001	0.000	0.000	0.000	0.000
139	A	1181	LYS	1	0.844	0.909	56.847	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	1182	ILE	0	0.018	0.009	51.015	0.001	0.001	0.000	0.000	0.000	0.000
141	A	1183	ASP	-1	-0.842	-0.905	54.083	0.017	0.017	0.000	0.000	0.000	0.000
142	A	1184	GLY	0	0.051	0.011	52.360	0.001	0.001	0.000	0.000	0.000	0.000
143	A	1185	GLY	0	0.019	-0.001	52.106	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1186	LYS	1	0.845	0.905	51.771	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	1187	ILE	0	0.018	0.010	47.127	0.002	0.002	0.000	0.000	0.000	0.000
146	A	1188	LYS	1	0.874	0.951	47.625	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	1189	ALA	0	-0.002	0.007	47.998	0.000	0.000	0.000	0.000	0.000	0.000
148	A	1190	LEU	0	-0.022	-0.007	44.971	0.002	0.002	0.000	0.000	0.000	0.000
149	A	1191	ILE	0	0.018	-0.001	42.978	0.002	0.002	0.000	0.000	0.000	0.000
150	A	1192	GLN	0	-0.042	-0.033	43.282	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	1193	GLN	0	0.011	0.016	42.741	0.001	0.001	0.000	0.000	0.000	0.000
152	A	1194	VAL	0	0.015	0.007	38.018	0.002	0.002	0.000	0.000	0.000	0.000
153	A	1195	ILE	0	-0.040	-0.018	39.439	0.000	0.000	0.000	0.000	0.000	0.000
154	A	1196	ASP	-1	-0.889	-0.936	40.577	0.023	0.023	0.000	0.000	0.000	0.000
155	A	1197	HIS	0	-0.118	-0.063	38.625	0.003	0.003	0.000	0.000	0.000	0.000
156	A	1198	LEU	0	-0.041	0.000	35.717	0.004	0.004	0.000	0.000	0.000	0.000
157	A	1199	PRO	0	-0.021	-0.013	31.306	0.001	0.001	0.000	0.000	0.000	0.000
158	A	1200	THR	0	-0.019	-0.003	32.484	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	1201	MET	0	-0.069	-0.009	27.231	0.008	0.008	0.000	0.000	0.000	0.000
160	A	1202	GLN	0	-0.073	-0.030	28.076	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	1203	LEU	0	0.013	0.009	24.673	0.008	0.008	0.000	0.000	0.000	0.000
162	A	1204	PRO	0	0.040	0.024	21.538	0.004	0.004	0.000	0.000	0.000	0.000
163	A	1205	LYS	1	0.968	0.968	24.566	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	1206	GLY	0	0.000	-0.004	25.087	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1207	ALA	0	-0.019	0.015	24.854	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	1208	ASP	-1	-0.810	-0.903	25.378	-0.079	-0.079	0.000	0.000	0.000	0.000
167	A	1209	ILE	0	0.031	-0.003	27.277	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	1210	ALA	0	-0.006	0.001	29.735	0.001	0.001	0.000	0.000	0.000	0.000
169	A	1211	ARG	1	0.793	0.879	20.421	0.102	0.102	0.000	0.000	0.000	0.000
170	A	1212	TRP	0	0.050	0.008	20.346	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	1213	ARG	1	0.778	0.865	26.734	0.032	0.032	0.000	0.000	0.000	0.000
172	A	1214	LYS	1	0.916	0.960	28.397	0.088	0.088	0.000	0.000	0.000	0.000
173	A	1215	GLU	-1	-0.808	-0.849	21.209	-0.104	-0.104	0.000	0.000	0.000	0.000
174	A	1216	LEU	0	0.002	-0.006	24.372	0.002	0.002	0.000	0.000	0.000	0.000
175	A	1217	GLY	0	-0.017	0.002	27.519	0.004	0.004	0.000	0.000	0.000	0.000
176	A	1218	ASP	-1	-0.907	-0.957	30.958	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	1219	ALA	0	0.012	0.014	31.440	0.004	0.004	0.000	0.000	0.000	0.000
178	A	1220	VAL	0	-0.041	-0.023	29.513	0.007	0.007	0.000	0.000	0.000	0.000
179	A	1221	SER	0	-0.005	0.009	32.806	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	1222	ILE	0	-0.008	-0.001	28.689	0.005	0.005	0.000	0.000	0.000	0.000
181	A	1223	SER	0	0.026	0.022	32.926	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	1224	ASP	-1	-0.801	-0.910	33.484	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	1225	SER	0	-0.040	-0.014	33.744	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	1226	GLY	0	0.046	0.021	30.076	0.004	0.004	0.000	0.000	0.000	0.000
185	A	1227	VAL	0	-0.018	0.004	29.821	0.005	0.005	0.000	0.000	0.000	0.000
186	A	1228	VAL	0	0.006	-0.003	27.879	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	1229	THR	0	0.000	-0.009	31.272	0.007	0.007	0.000	0.000	0.000	0.000
188	A	1230	ILE	0	0.061	0.019	31.146	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	1231	ASN	0	0.002	0.001	34.288	0.004	0.004	0.000	0.000	0.000	0.000
190	A	1232	PRO	0	0.028	0.014	37.104	0.001	0.001	0.000	0.000	0.000	0.000
191	A	1233	ASP	-1	-0.854	-0.940	39.114	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	1234	LYS	1	0.863	0.910	35.375	0.009	0.009	0.000	0.000	0.000	0.000
193	A	1235	LEU	0	0.030	0.012	38.283	0.001	0.001	0.000	0.000	0.000	0.000
194	A	1236	ILE	0	-0.008	0.001	41.668	0.001	0.001	0.000	0.000	0.000	0.000
195	A	1237	LYS	1	0.911	0.971	42.934	0.005	0.005	0.000	0.000	0.000	0.000
196	A	1238	MET	0	-0.026	0.010	39.878	0.001	0.001	0.000	0.000	0.000	0.000
197	A	1239	ARG	1	0.822	0.899	45.297	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	1240	ASP	-1	-0.837	-0.920	47.436	0.007	0.007	0.000	0.000	0.000	0.000
199	A	1241	SER	0	-0.064	-0.032	48.208	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	1242	LEU	0	-0.045	-0.001	47.980	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1243	PRO	0	-0.010	0.004	51.878	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	1244	PRO	0	0.023	0.005	54.753	0.001	0.001	0.000	0.000	0.000	0.000
203	A	1245	ASP	-1	-0.792	-0.886	55.696	0.019	0.019	0.000	0.000	0.000	0.000
204	A	1246	GLY	0	-0.036	-0.024	57.767	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	1247	THR	0	-0.031	-0.002	57.391	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1248	VAL	0	-0.014	-0.011	58.605	0.001	0.001	0.000	0.000	0.000	0.000
207	A	1249	TRP	0	-0.007	-0.005	53.137	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	1250	ASP	-1	-0.784	-0.867	59.201	0.005	0.005	0.000	0.000	0.000	0.000
209	A	1251	THR	0	0.033	-0.002	55.289	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1252	ALA	0	0.018	0.023	55.607	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1253	ARG	1	0.887	0.913	55.635	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	1254	TYR	0	-0.041	-0.037	49.399	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1255	GLN	0	0.012	-0.012	51.381	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	1256	ALA	0	-0.014	0.016	50.678	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	1257	TRP	0	-0.014	-0.013	48.031	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	1258	ASN	0	0.007	-0.005	46.613	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1259	THR	0	-0.014	-0.010	46.352	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1260	ALA	0	-0.018	-0.007	45.714	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1261	PHE	0	0.013	-0.007	42.762	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1262	SER	0	-0.006	-0.024	42.139	0.001	0.001	0.000	0.000	0.000	0.000
221	A	1263	GLY	0	0.030	0.034	40.901	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	1264	GLN	0	-0.035	-0.026	40.439	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	1265	LYS	1	0.871	0.938	37.141	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	1266	ASP	-1	-0.850	-0.934	36.615	0.005	0.005	0.000	0.000	0.000	0.000
225	A	1267	ASN	0	-0.034	-0.013	35.576	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	1268	ILE	0	0.003	0.009	33.857	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	1269	GLN	0	0.017	0.004	31.577	0.003	0.003	0.000	0.000	0.000	0.000
228	A	1270	ASN	0	-0.024	-0.008	30.793	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	1271	ASP	-1	-0.778	-0.859	30.293	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	1272	VAL	0	-0.024	-0.021	27.142	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	1273	GLN	0	-0.040	-0.038	25.318	0.010	0.010	0.000	0.000	0.000	0.000
232	A	1274	THR	0	0.001	-0.007	25.471	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	1275	LEU	0	-0.036	-0.030	24.790	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	1276	VAL	0	-0.006	0.002	21.346	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	1277	GLU	-1	-0.860	-0.904	20.660	-0.055	-0.055	0.000	0.000	0.000	0.000
236	A	1278	LYS	1	0.830	0.917	20.275	0.035	0.035	0.000	0.000	0.000	0.000
237	A	1279	TYR	0	0.022	0.007	15.651	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	1280	SER	0	-0.019	-0.021	16.354	0.003	0.003	0.000	0.000	0.000	0.000
239	A	1281	HIS	0	-0.033	-0.001	15.307	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	1282	GLN	0	0.035	0.020	13.779	-0.088	-0.088	0.000	0.000	0.000	0.000
241	A	1283	ASN	0	-0.027	-0.039	12.161	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	1284	SER	0	-0.016	-0.003	10.649	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	1285	ASN	0	-0.034	-0.032	10.796	-0.175	-0.175	0.000	0.000	0.000	0.000
244	A	1286	PHE	0	-0.015	0.006	6.076	-0.167	-0.167	0.000	0.000	0.000	0.000
245	A	1287	ASP	-1	-0.838	-0.938	6.271	-0.323	-0.323	0.000	0.000	0.000	0.000
246	A	1288	ASN	0	-0.051	-0.039	6.302	-0.709	-0.709	0.000	0.000	0.000	0.000
247	A	1289	LEU	0	0.006	0.016	8.355	-0.304	-0.304	0.000	0.000	0.000	0.000
248	A	1290	VAL	0	0.022	0.011	2.478	-0.688	-0.269	1.235	-0.428	-1.226	-0.002
249	A	1291	LYS	1	0.863	0.943	3.911	-0.852	-0.557	0.000	-0.178	-0.118	-0.001
250	A	1292	VAL	0	-0.025	-0.011	5.392	0.022	0.068	-0.001	-0.006	-0.039	0.000
251	A	1293	LEU	0	-0.005	-0.004	5.698	0.150	0.150	0.000	0.000	0.000	0.000
252	A	1294	SER	0	0.010	-0.009	2.197	-1.988	-3.461	5.386	-1.835	-2.077	-0.015
253	A	1295	GLY	0	0.006	0.010	4.412	0.749	0.889	-0.001	-0.045	-0.093	0.000
254	A	1296	ALA	0	-0.025	-0.011	7.502	0.465	0.465	0.000	0.000	0.000	0.000
255	A	1297	ILE	0	0.041	0.018	5.955	0.233	0.233	0.000	0.000	0.000	0.000
256	A	1298	SER	0	-0.007	0.013	7.200	0.282	0.282	0.000	0.000	0.000	0.000
257	A	1299	THR	0	-0.031	-0.027	8.812	0.247	0.247	0.000	0.000	0.000	0.000
258	A	1300	LEU	0	-0.040	-0.028	11.642	0.131	0.131	0.000	0.000	0.000	0.000
259	A	1301	THR	0	-0.044	-0.027	10.425	0.153	0.153	0.000	0.000	0.000	0.000
260	A	1302	ASP	-1	-0.937	-0.963	12.815	-0.492	-0.492	0.000	0.000	0.000	0.000
261	A	1303	THR	0	-0.133	-0.069	14.886	0.047	0.047	0.000	0.000	0.000	0.000
262	A	1304	ALA	0	-0.033	0.004	15.924	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1034:ALA)