FMO DATABASE

FMODB ID: G5GR1

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3141988.06536
FMO2-HF: Nuclear repulsion	3041425.289793
FMO2-HF: Total energy	-100562.775567
FMO2-MP2: Total energy	-100859.072617

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.
-10.182	-6.92	15.037	-7.559	-10.737	-0.031

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 : 0.011 / q_NPA : 0.010

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	-0.027	-0.009	3.620	-1.013	1.735	-0.018	-1.519	-1.210	0.005
4	A	1037	ASP	-1	-0.803	-0.910	3.259	-1.269	-0.536	0.051	-0.357	-0.428	-0.003
5	A	1038	ASP	-1	-0.969	-0.984	5.578	0.702	0.702	0.000	0.000	0.000	0.000
6	A	1039	ASP	-1	-0.781	-0.891	2.244	-0.604	-1.490	4.281	-1.671	-1.725	-0.006
7	A	1040	LEU	0	-0.024	-0.012	2.358	-0.128	0.797	3.067	-1.216	-2.776	-0.006
8	A	1041	ARG	1	0.885	0.945	3.360	0.150	-0.186	0.046	0.423	-0.132	0.000
9	A	1042	ALA	0	-0.013	0.004	5.384	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	1043	ALA	0	-0.037	-0.003	3.128	-0.227	0.048	0.039	-0.077	-0.238	0.000
11	A	1044	GLY	0	-0.036	-0.027	5.058	-0.199	-0.211	-0.001	-0.002	0.015	0.000
12	A	1045	VAL	0	-0.029	-0.015	5.983	-0.329	-0.329	0.000	0.000	0.000	0.000
13	A	1046	ASP	-1	-0.753	-0.880	7.451	0.292	0.292	0.000	0.000	0.000	0.000
14	A	1047	ARG	1	0.903	0.932	10.083	0.014	0.014	0.000	0.000	0.000	0.000
15	A	1048	ARG	1	0.850	0.899	12.143	-0.247	-0.247	0.000	0.000	0.000	0.000
16	A	1049	VAL	0	-0.002	0.011	14.065	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	1050	PRO	0	-0.026	-0.011	14.404	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	1051	GLU	-1	-0.715	-0.838	14.959	0.011	0.011	0.000	0.000	0.000	0.000
19	A	1052	GLN	0	0.007	0.002	18.187	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	1053	LYS	1	0.907	0.962	20.002	-0.189	-0.189	0.000	0.000	0.000	0.000
21	A	1054	LEU	0	0.014	0.000	19.820	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	1055	GLY	0	0.022	0.022	22.464	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	1056	ALA	0	0.028	0.012	24.227	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	1057	ALA	0	0.001	0.002	25.902	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	1058	ILE	0	-0.030	-0.021	25.548	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	1059	ASP	-1	-0.884	-0.939	28.271	0.035	0.035	0.000	0.000	0.000	0.000
27	A	1060	GLU	-1	-0.860	-0.923	30.229	0.059	0.059	0.000	0.000	0.000	0.000
28	A	1061	PHE	0	-0.024	-0.016	31.723	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	1062	ALA	0	0.018	0.007	32.908	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	1063	SER	0	-0.110	-0.055	34.527	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	1064	LEU	0	-0.058	-0.009	36.442	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	1065	ARG	1	0.922	0.950	38.731	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	1066	LEU	0	0.027	0.027	42.320	0.002	0.002	0.000	0.000	0.000	0.000
34	A	1067	PRO	0	0.024	0.010	45.544	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	1068	ASP	-1	-0.822	-0.898	48.716	0.012	0.012	0.000	0.000	0.000	0.000
36	A	1069	ARG	1	0.805	0.900	50.812	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	1070	ILE	0	0.009	0.015	50.847	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	1071	ASP	-1	-0.919	-0.972	53.428	0.009	0.009	0.000	0.000	0.000	0.000
39	A	1072	GLY	0	-0.008	-0.012	56.694	0.000	0.000	0.000	0.000	0.000	0.000
40	A	1073	ARG	1	0.925	0.970	53.799	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	1074	PHE	0	-0.006	-0.014	51.836	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	1075	VAL	0	-0.037	-0.016	47.931	0.000	0.000	0.000	0.000	0.000	0.000
43	A	1076	ASP	-1	-0.879	-0.945	47.680	0.029	0.029	0.000	0.000	0.000	0.000
44	A	1077	GLY	0	0.000	0.005	45.573	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	1078	ARG	1	0.819	0.906	35.705	-0.047	-0.047	0.000	0.000	0.000	0.000
46	A	1079	ARG	1	0.862	0.905	40.469	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	1080	ALA	0	0.018	0.018	35.066	0.001	0.001	0.000	0.000	0.000	0.000
48	A	1081	ASN	0	-0.006	0.008	32.686	0.004	0.004	0.000	0.000	0.000	0.000
49	A	1082	LEU	0	0.010	-0.020	32.701	0.004	0.004	0.000	0.000	0.000	0.000
50	A	1083	THR	0	-0.003	-0.008	30.560	0.006	0.006	0.000	0.000	0.000	0.000
51	A	1084	VAL	0	0.020	0.027	27.513	0.011	0.011	0.000	0.000	0.000	0.000
52	A	1085	PHE	0	0.007	-0.003	26.699	0.006	0.006	0.000	0.000	0.000	0.000
53	A	1086	ASP	-1	-0.879	-0.931	26.501	0.118	0.118	0.000	0.000	0.000	0.000
54	A	1087	ASP	-1	-0.920	-0.955	24.138	0.164	0.164	0.000	0.000	0.000	0.000
55	A	1088	ALA	0	-0.024	-0.022	22.231	0.021	0.021	0.000	0.000	0.000	0.000
56	A	1089	ARG	1	0.812	0.891	21.572	-0.105	-0.105	0.000	0.000	0.000	0.000
57	A	1090	VAL	0	-0.053	-0.036	21.149	0.019	0.019	0.000	0.000	0.000	0.000
58	A	1091	ALA	0	0.012	0.009	18.158	0.034	0.034	0.000	0.000	0.000	0.000
59	A	1092	VAL	0	0.022	0.019	17.055	0.039	0.039	0.000	0.000	0.000	0.000
60	A	1093	ARG	1	0.906	0.959	17.159	-0.167	-0.167	0.000	0.000	0.000	0.000
61	A	1094	GLY	0	-0.033	-0.017	16.672	0.030	0.030	0.000	0.000	0.000	0.000
62	A	1095	HIS	0	0.021	0.012	10.133	0.146	0.146	0.000	0.000	0.000	0.000
63	A	1096	ALA	0	0.065	0.041	12.318	0.073	0.073	0.000	0.000	0.000	0.000
64	A	1097	ARG	1	0.901	0.946	13.559	-0.299	-0.299	0.000	0.000	0.000	0.000
65	A	1098	ALA	0	0.009	0.016	10.103	0.062	0.062	0.000	0.000	0.000	0.000
66	A	1099	GLN	0	0.010	-0.001	8.708	0.235	0.235	0.000	0.000	0.000	0.000
67	A	1100	ARG	1	0.931	0.972	9.435	-0.229	-0.229	0.000	0.000	0.000	0.000
68	A	1101	ASN	0	0.015	-0.002	10.948	-0.059	-0.059	0.000	0.000	0.000	0.000
69	A	1102	LEU	0	-0.035	-0.010	3.123	-0.629	-0.098	0.042	-0.174	-0.398	0.001
70	A	1103	LEU	0	0.014	0.000	7.344	0.091	0.091	0.000	0.000	0.000	0.000
71	A	1104	GLU	-1	-0.906	-0.954	8.956	0.401	0.401	0.000	0.000	0.000	0.000
72	A	1105	ARG	1	0.861	0.936	5.927	-2.731	-2.731	0.000	0.000	0.000	0.000
73	A	1106	LEU	0	0.023	0.012	3.402	-0.505	-0.194	0.016	-0.083	-0.243	0.000
74	A	1107	GLU	-1	-0.840	-0.923	7.536	-0.073	-0.073	0.000	0.000	0.000	0.000
75	A	1108	THR	0	-0.063	-0.046	11.144	-0.109	-0.109	0.000	0.000	0.000	0.000
76	A	1109	GLU	-1	-0.948	-0.981	6.620	0.118	0.118	0.000	0.000	0.000	0.000
77	A	1110	LEU	0	-0.031	-0.013	9.873	-0.135	-0.135	0.000	0.000	0.000	0.000
78	A	1111	LEU	0	-0.072	-0.030	12.052	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	1112	GLY	0	-0.054	0.000	13.600	0.000	0.000	0.000	0.000	0.000	0.000
80	A	1122	GLY	0	0.030	0.014	34.812	0.000	0.000	0.000	0.000	0.000	0.000
81	A	1123	GLY	0	-0.031	-0.032	31.511	0.001	0.001	0.000	0.000	0.000	0.000
82	A	1124	ILE	0	-0.004	-0.006	25.794	0.002	0.002	0.000	0.000	0.000	0.000
83	A	1125	GLN	0	-0.051	-0.017	26.323	0.009	0.009	0.000	0.000	0.000	0.000
84	A	1126	PRO	0	0.029	0.006	21.025	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	1127	ASP	-1	-0.848	-0.915	19.096	-0.172	-0.172	0.000	0.000	0.000	0.000
86	A	1128	PRO	0	-0.003	-0.018	19.691	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	1129	ILE	0	-0.019	-0.004	15.353	0.005	0.005	0.000	0.000	0.000	0.000
88	A	1130	LEU	0	0.025	0.023	14.555	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	1131	GLN	0	-0.006	-0.009	15.552	0.018	0.018	0.000	0.000	0.000	0.000
90	A	1132	GLY	0	0.016	0.014	17.550	0.011	0.011	0.000	0.000	0.000	0.000
91	A	1133	LEU	0	0.003	-0.010	11.280	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	1134	VAL	0	0.031	0.021	13.023	0.006	0.006	0.000	0.000	0.000	0.000
93	A	1135	ASP	-1	-0.887	-0.937	14.671	-0.055	-0.055	0.000	0.000	0.000	0.000
94	A	1136	VAL	0	-0.066	-0.030	12.221	0.017	0.017	0.000	0.000	0.000	0.000
95	A	1137	ILE	0	0.006	0.006	9.694	0.019	0.019	0.000	0.000	0.000	0.000
96	A	1138	GLY	0	-0.012	-0.003	12.604	0.072	0.072	0.000	0.000	0.000	0.000
97	A	1139	GLN	0	-0.051	-0.031	16.098	0.038	0.038	0.000	0.000	0.000	0.000
98	A	1140	GLY	0	0.032	0.012	12.859	0.012	0.012	0.000	0.000	0.000	0.000
99	A	1141	LYS	1	0.841	0.911	13.633	-0.205	-0.205	0.000	0.000	0.000	0.000
100	A	1142	SER	0	-0.019	0.003	15.167	0.024	0.024	0.000	0.000	0.000	0.000
101	A	1143	ASP	-1	-0.799	-0.911	15.861	-0.056	-0.056	0.000	0.000	0.000	0.000
102	A	1144	ILE	0	-0.050	-0.014	11.296	0.008	0.008	0.000	0.000	0.000	0.000
103	A	1145	ASP	-1	-0.894	-0.945	15.585	0.220	0.220	0.000	0.000	0.000	0.000
104	A	1146	ALA	0	-0.038	-0.025	18.732	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	1147	TYR	0	-0.038	-0.077	17.904	0.005	0.005	0.000	0.000	0.000	0.000
106	A	1148	ALA	0	0.005	0.017	17.880	0.000	0.000	0.000	0.000	0.000	0.000
107	A	1149	THR	0	-0.053	-0.029	19.681	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	1150	ILE	0	-0.004	-0.012	22.899	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	1151	VAL	0	0.028	0.009	20.546	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	1152	GLU	-1	-0.820	-0.874	23.100	0.133	0.133	0.000	0.000	0.000	0.000
111	A	1153	GLY	0	0.011	-0.005	24.558	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	1154	LEU	0	0.033	-0.006	26.559	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	1155	THR	0	-0.007	-0.005	24.886	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	1156	LYS	1	0.934	0.976	27.514	-0.085	-0.085	0.000	0.000	0.000	0.000
115	A	1157	TYR	0	0.033	0.006	30.087	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	1158	PHE	0	0.038	0.037	28.818	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	1159	GLN	0	-0.001	-0.018	30.402	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	1160	SER	0	-0.084	-0.053	32.480	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	1161	VAL	0	0.034	0.008	35.157	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	1162	ALA	0	0.042	0.019	34.437	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	1163	ASP	-1	-0.870	-0.920	36.391	0.058	0.058	0.000	0.000	0.000	0.000
122	A	1164	VAL	0	0.012	0.001	38.194	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	1165	MET	0	-0.021	-0.014	37.302	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	1166	SER	0	0.020	-0.001	38.997	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	1167	LYS	1	0.858	0.911	40.687	-0.056	-0.056	0.000	0.000	0.000	0.000
126	A	1168	LEU	0	-0.008	0.009	43.977	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	1169	GLN	0	-0.025	-0.025	42.580	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	1170	ASP	-1	-0.854	-0.896	47.219	0.038	0.038	0.000	0.000	0.000	0.000
129	A	1171	TYR	0	-0.081	-0.042	49.199	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	1172	ILE	0	-0.006	0.005	48.523	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	1173	SER	0	-0.024	-0.007	52.074	0.001	0.001	0.000	0.000	0.000	0.000
132	A	1174	ALA	0	0.042	0.027	54.693	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	1175	LYS	1	0.926	0.963	57.282	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	1176	ASP	-1	-0.899	-0.947	60.705	0.013	0.013	0.000	0.000	0.000	0.000
135	A	1177	ASP	-1	-0.870	-0.949	62.116	0.014	0.014	0.000	0.000	0.000	0.000
136	A	1178	LYS	1	0.917	0.954	60.783	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	1179	ASN	0	-0.090	-0.043	60.004	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	1180	MET	0	0.025	0.040	52.840	0.001	0.001	0.000	0.000	0.000	0.000
139	A	1181	LYS	1	0.928	0.963	56.792	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	1182	ILE	0	0.012	0.009	50.986	0.001	0.001	0.000	0.000	0.000	0.000
141	A	1183	ASP	-1	-0.895	-0.944	54.067	0.021	0.021	0.000	0.000	0.000	0.000
142	A	1184	GLY	0	0.041	0.006	52.351	0.001	0.001	0.000	0.000	0.000	0.000
143	A	1185	GLY	0	0.003	-0.010	52.105	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1186	LYS	1	0.922	0.956	51.763	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	1187	ILE	0	0.016	0.011	47.145	0.002	0.002	0.000	0.000	0.000	0.000
146	A	1188	LYS	1	0.902	0.968	47.626	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	1189	ALA	0	0.001	0.010	48.009	0.001	0.001	0.000	0.000	0.000	0.000
148	A	1190	LEU	0	-0.021	-0.007	44.943	0.002	0.002	0.000	0.000	0.000	0.000
149	A	1191	ILE	0	0.023	0.000	42.969	0.002	0.002	0.000	0.000	0.000	0.000
150	A	1192	GLN	0	-0.017	0.005	43.297	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	1193	GLN	0	0.004	0.009	42.788	0.001	0.001	0.000	0.000	0.000	0.000
152	A	1194	VAL	0	0.014	0.003	38.052	0.003	0.003	0.000	0.000	0.000	0.000
153	A	1195	ILE	0	-0.046	-0.020	39.463	0.001	0.001	0.000	0.000	0.000	0.000
154	A	1196	ASP	-1	-0.890	-0.948	40.613	0.031	0.031	0.000	0.000	0.000	0.000
155	A	1197	HIS	0	-0.125	-0.059	38.641	0.002	0.002	0.000	0.000	0.000	0.000
156	A	1198	LEU	0	-0.044	-0.002	35.669	0.005	0.005	0.000	0.000	0.000	0.000
157	A	1199	PRO	0	-0.023	-0.008	31.244	0.001	0.001	0.000	0.000	0.000	0.000
158	A	1200	THR	0	-0.023	-0.007	32.546	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	1201	MET	0	-0.068	-0.010	27.298	0.008	0.008	0.000	0.000	0.000	0.000
160	A	1202	GLN	0	-0.068	-0.023	28.142	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	1203	LEU	0	-0.005	-0.002	24.702	0.009	0.009	0.000	0.000	0.000	0.000
162	A	1204	PRO	0	0.058	0.032	21.735	0.002	0.002	0.000	0.000	0.000	0.000
163	A	1205	LYS	1	0.970	0.969	24.669	-0.048	-0.048	0.000	0.000	0.000	0.000
164	A	1206	GLY	0	-0.004	-0.007	25.158	0.001	0.001	0.000	0.000	0.000	0.000
165	A	1207	ALA	0	-0.020	0.012	24.956	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	1208	ASP	-1	-0.834	-0.919	25.475	-0.059	-0.059	0.000	0.000	0.000	0.000
167	A	1209	ILE	0	0.037	0.007	27.350	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	1210	ALA	0	-0.001	0.002	29.835	0.001	0.001	0.000	0.000	0.000	0.000
169	A	1211	ARG	1	0.888	0.958	20.329	0.065	0.065	0.000	0.000	0.000	0.000
170	A	1212	TRP	0	0.045	0.004	20.573	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	1213	ARG	1	0.821	0.901	26.818	0.016	0.016	0.000	0.000	0.000	0.000
172	A	1214	LYS	1	0.908	0.954	28.488	0.070	0.070	0.000	0.000	0.000	0.000
173	A	1215	GLU	-1	-0.856	-0.869	21.753	-0.073	-0.073	0.000	0.000	0.000	0.000
174	A	1216	LEU	0	-0.003	-0.007	24.429	0.003	0.003	0.000	0.000	0.000	0.000
175	A	1217	GLY	0	-0.015	0.006	27.574	0.003	0.003	0.000	0.000	0.000	0.000
176	A	1218	ASP	-1	-0.923	-0.964	31.009	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	1219	ALA	0	0.034	0.021	31.515	0.003	0.003	0.000	0.000	0.000	0.000
178	A	1220	VAL	0	-0.046	-0.023	29.694	0.007	0.007	0.000	0.000	0.000	0.000
179	A	1221	SER	0	-0.024	0.000	32.858	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	1222	ILE	0	-0.005	-0.001	28.816	0.005	0.005	0.000	0.000	0.000	0.000
181	A	1223	SER	0	0.029	0.013	33.004	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	1224	ASP	-1	-0.819	-0.920	33.577	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	1225	SER	0	-0.054	-0.025	33.827	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	1226	GLY	0	0.046	0.019	30.173	0.005	0.005	0.000	0.000	0.000	0.000
185	A	1227	VAL	0	-0.021	0.005	29.907	0.007	0.007	0.000	0.000	0.000	0.000
186	A	1228	VAL	0	0.011	-0.002	28.022	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	1229	THR	0	-0.007	-0.012	31.341	0.006	0.006	0.000	0.000	0.000	0.000
188	A	1230	ILE	0	0.068	0.021	31.631	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	1231	ASN	0	0.012	0.012	34.332	0.003	0.003	0.000	0.000	0.000	0.000
190	A	1232	PRO	0	0.020	0.008	37.146	0.001	0.001	0.000	0.000	0.000	0.000
191	A	1233	ASP	-1	-0.855	-0.929	38.941	0.006	0.006	0.000	0.000	0.000	0.000
192	A	1234	LYS	1	0.852	0.902	35.621	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	1235	LEU	0	0.015	0.002	38.227	0.001	0.001	0.000	0.000	0.000	0.000
194	A	1236	ILE	0	-0.011	0.001	41.684	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1237	LYS	1	0.935	0.977	43.460	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	1238	MET	0	-0.030	0.001	40.072	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1239	ARG	1	0.834	0.919	45.302	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	1240	ASP	-1	-0.867	-0.953	47.446	0.012	0.012	0.000	0.000	0.000	0.000
199	A	1241	SER	0	-0.086	-0.045	48.224	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	1242	LEU	0	-0.041	-0.002	48.084	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1243	PRO	0	-0.012	0.004	51.877	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	1244	PRO	0	-0.012	-0.017	54.751	0.001	0.001	0.000	0.000	0.000	0.000
203	A	1245	ASP	-1	-0.819	-0.917	55.630	0.023	0.023	0.000	0.000	0.000	0.000
204	A	1246	GLY	0	-0.038	-0.028	57.760	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	1247	THR	0	-0.032	-0.003	57.378	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1248	VAL	0	-0.026	-0.015	58.585	0.001	0.001	0.000	0.000	0.000	0.000
207	A	1249	TRP	0	0.000	-0.003	53.271	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	1250	ASP	-1	-0.779	-0.882	59.175	0.009	0.009	0.000	0.000	0.000	0.000
209	A	1251	THR	0	0.022	-0.008	55.317	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1252	ALA	0	0.020	0.021	55.658	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1253	ARG	1	0.905	0.938	55.645	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	1254	TYR	0	-0.030	-0.027	49.438	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1255	GLN	0	0.009	-0.008	51.409	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	1256	ALA	0	-0.009	0.012	50.675	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1257	TRP	0	-0.028	-0.014	48.026	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1258	ASN	0	0.038	0.005	46.615	0.001	0.001	0.000	0.000	0.000	0.000
217	A	1259	THR	0	-0.008	-0.002	46.330	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1260	ALA	0	-0.018	-0.006	45.696	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1261	PHE	0	-0.018	-0.016	43.088	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1262	SER	0	0.014	-0.015	42.116	0.002	0.002	0.000	0.000	0.000	0.000
221	A	1263	GLY	0	0.042	0.041	40.883	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1264	GLN	0	-0.029	-0.028	40.433	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	1265	LYS	1	0.904	0.962	37.222	-0.025	-0.025	0.000	0.000	0.000	0.000
224	A	1266	ASP	-1	-0.893	-0.955	36.632	0.012	0.012	0.000	0.000	0.000	0.000
225	A	1267	ASN	0	-0.049	-0.027	35.566	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	1268	ILE	0	0.018	0.016	33.712	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1269	GLN	0	0.016	0.004	31.461	0.004	0.004	0.000	0.000	0.000	0.000
228	A	1270	ASN	0	-0.031	-0.015	30.783	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	1271	ASP	-1	-0.769	-0.859	30.295	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1272	VAL	0	-0.025	-0.021	27.096	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	1273	GLN	0	-0.026	-0.015	25.379	0.012	0.012	0.000	0.000	0.000	0.000
232	A	1274	THR	0	0.010	0.004	25.466	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	1275	LEU	0	-0.048	-0.035	24.802	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	1276	VAL	0	-0.011	-0.002	21.304	0.003	0.003	0.000	0.000	0.000	0.000
235	A	1277	GLU	-1	-0.883	-0.941	20.659	-0.034	-0.034	0.000	0.000	0.000	0.000
236	A	1278	LYS	1	0.845	0.924	20.284	0.017	0.017	0.000	0.000	0.000	0.000
237	A	1279	TYR	0	0.010	0.003	16.260	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	1280	SER	0	-0.020	-0.013	16.343	0.009	0.009	0.000	0.000	0.000	0.000
239	A	1281	HIS	0	-0.026	-0.003	15.313	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	1282	GLN	0	0.040	0.019	13.895	-0.083	-0.083	0.000	0.000	0.000	0.000
241	A	1283	ASN	0	-0.038	-0.045	12.191	0.011	0.011	0.000	0.000	0.000	0.000
242	A	1284	SER	0	-0.018	-0.004	10.670	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	1285	ASN	0	-0.023	-0.017	10.829	-0.164	-0.164	0.000	0.000	0.000	0.000
244	A	1286	PHE	0	-0.031	-0.001	6.234	-0.151	-0.151	0.000	0.000	0.000	0.000
245	A	1287	ASP	-1	-0.844	-0.940	6.300	-0.113	-0.113	0.000	0.000	0.000	0.000
246	A	1288	ASN	0	-0.043	-0.033	6.354	-0.657	-0.657	0.000	0.000	0.000	0.000
247	A	1289	LEU	0	-0.004	0.009	8.341	-0.309	-0.309	0.000	0.000	0.000	0.000
248	A	1290	VAL	0	0.012	0.009	2.528	-0.673	-0.118	0.950	-0.366	-1.139	-0.002
249	A	1291	LYS	1	0.855	0.926	3.876	-0.917	-0.594	0.001	-0.200	-0.123	-0.001
250	A	1292	VAL	0	-0.024	-0.008	5.343	-0.040	0.006	-0.001	-0.005	-0.040	0.000
251	A	1293	LEU	0	-0.010	-0.010	5.696	0.108	0.108	0.000	0.000	0.000	0.000
252	A	1294	SER	0	0.014	0.005	2.104	-2.049	-4.163	6.565	-2.247	-2.203	-0.019
253	A	1295	GLY	0	-0.005	0.002	4.418	0.666	0.829	-0.001	-0.065	-0.097	0.000
254	A	1296	ALA	0	-0.024	-0.017	7.627	0.434	0.434	0.000	0.000	0.000	0.000
255	A	1297	ILE	0	0.047	0.021	6.044	0.216	0.216	0.000	0.000	0.000	0.000
256	A	1298	SER	0	-0.003	0.013	7.262	0.261	0.261	0.000	0.000	0.000	0.000
257	A	1299	THR	0	-0.008	-0.002	8.868	0.256	0.256	0.000	0.000	0.000	0.000
258	A	1300	LEU	0	-0.039	-0.030	11.717	0.136	0.136	0.000	0.000	0.000	0.000
259	A	1301	THR	0	-0.033	-0.014	10.409	0.147	0.147	0.000	0.000	0.000	0.000
260	A	1302	ASP	-1	-0.941	-0.967	12.895	-0.531	-0.531	0.000	0.000	0.000	0.000
261	A	1303	THR	0	-0.183	-0.095	14.920	0.077	0.077	0.000	0.000	0.000	0.000
262	A	1304	ALA	0	-0.016	0.008	15.941	0.030	0.030	0.000	0.000	0.000	0.000

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