FMO DATABASE

FMODB ID: NNQ8Q

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	OptAll
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	-3150277.731338
FMO2-HF: Nuclear repulsion	3049713.712243
FMO2-HF: Total energy	-100564.019095
FMO2-MP2: Total energy	-100860.288255

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.
-8.861	-3.373	12.414	-7.746	-10.153	-0.032

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 : 0.019 / q_NPA : 0.015

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	-0.044	-0.057	3.821	-0.703	1.605	-0.013	-1.298	-0.996	0.004
4	A	1037	ASP	-1	-0.850	-0.932	3.605	-0.675	-0.286	0.011	-0.170	-0.230	-0.001
5	A	1038	ASP	-1	-0.823	-0.902	6.068	0.611	0.611	0.000	0.000	0.000	0.000
6	A	1039	ASP	-1	-0.757	-0.824	2.161	-1.966	-1.614	4.448	-2.744	-2.056	-0.013
7	A	1040	LEU	0	-0.021	-0.006	2.591	-0.553	1.131	1.278	-0.936	-2.026	-0.008
8	A	1041	ARG	1	0.815	0.898	3.463	-0.102	-0.215	0.025	0.194	-0.105	0.000
9	A	1042	ALA	0	-0.019	-0.006	5.520	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	1043	ALA	0	-0.042	-0.009	2.756	-0.401	-0.029	0.163	-0.146	-0.389	0.000
11	A	1044	GLY	0	-0.006	0.001	4.819	-0.295	-0.305	-0.001	-0.005	0.016	0.000
12	A	1045	VAL	0	-0.045	-0.026	6.349	-0.311	-0.311	0.000	0.000	0.000	0.000
13	A	1046	ASP	-1	-0.762	-0.872	7.460	0.293	0.293	0.000	0.000	0.000	0.000
14	A	1047	ARG	1	0.835	0.887	10.052	0.035	0.035	0.000	0.000	0.000	0.000
15	A	1048	ARG	1	0.848	0.899	12.102	-0.244	-0.244	0.000	0.000	0.000	0.000
16	A	1049	VAL	0	-0.005	0.009	14.083	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	1050	PRO	0	0.001	-0.003	14.461	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	1051	GLU	-1	-0.721	-0.834	14.687	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	1052	GLN	0	-0.012	0.000	18.041	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	1053	LYS	1	0.778	0.878	19.869	-0.177	-0.177	0.000	0.000	0.000	0.000
21	A	1054	LEU	0	-0.001	-0.004	19.654	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	1055	GLY	0	0.031	0.025	22.254	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	1056	ALA	0	0.036	0.014	24.063	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	1057	ALA	0	-0.019	-0.013	25.683	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	1058	ILE	0	-0.017	-0.011	25.429	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	1059	ASP	-1	-0.881	-0.936	27.847	0.026	0.026	0.000	0.000	0.000	0.000
27	A	1060	GLU	-1	-0.810	-0.864	29.968	0.049	0.049	0.000	0.000	0.000	0.000
28	A	1061	PHE	0	-0.042	-0.020	31.433	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	1062	ALA	0	0.005	0.000	32.545	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	1063	SER	0	-0.103	-0.061	34.248	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	1064	LEU	0	-0.045	-0.003	36.197	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	1065	ARG	1	0.923	0.949	38.411	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	1066	LEU	0	0.037	0.027	42.100	0.002	0.002	0.000	0.000	0.000	0.000
34	A	1067	PRO	0	0.015	0.010	45.336	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	1068	ASP	-1	-0.811	-0.880	48.490	0.009	0.009	0.000	0.000	0.000	0.000
36	A	1069	ARG	1	0.740	0.828	50.668	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	1070	ILE	0	0.028	0.027	50.637	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	1071	ASP	-1	-0.808	-0.906	53.065	0.009	0.009	0.000	0.000	0.000	0.000
39	A	1072	GLY	0	0.003	0.020	56.470	0.000	0.000	0.000	0.000	0.000	0.000
40	A	1073	ARG	1	0.780	0.884	53.410	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	1074	PHE	0	0.022	-0.011	51.887	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	1075	VAL	0	-0.049	-0.020	47.860	0.000	0.000	0.000	0.000	0.000	0.000
43	A	1076	ASP	-1	-0.866	-0.938	47.838	0.024	0.024	0.000	0.000	0.000	0.000
44	A	1077	GLY	0	-0.004	0.009	45.296	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	1078	ARG	1	0.739	0.849	34.609	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	1079	ARG	1	0.870	0.897	40.363	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	1080	ALA	0	0.037	0.016	34.893	0.000	0.000	0.000	0.000	0.000	0.000
48	A	1081	ASN	0	0.015	0.021	31.983	0.003	0.003	0.000	0.000	0.000	0.000
49	A	1082	LEU	0	0.021	-0.001	32.357	0.004	0.004	0.000	0.000	0.000	0.000
50	A	1083	THR	0	-0.005	-0.013	30.343	0.005	0.005	0.000	0.000	0.000	0.000
51	A	1084	VAL	0	0.009	0.013	27.103	0.010	0.010	0.000	0.000	0.000	0.000
52	A	1085	PHE	0	0.044	0.015	26.409	0.006	0.006	0.000	0.000	0.000	0.000
53	A	1086	ASP	-1	-0.857	-0.915	26.472	0.097	0.097	0.000	0.000	0.000	0.000
54	A	1087	ASP	-1	-0.817	-0.892	23.543	0.168	0.168	0.000	0.000	0.000	0.000
55	A	1088	ALA	0	0.021	0.014	22.110	0.018	0.018	0.000	0.000	0.000	0.000
56	A	1089	ARG	1	0.775	0.853	21.539	-0.084	-0.084	0.000	0.000	0.000	0.000
57	A	1090	VAL	0	-0.059	-0.035	21.185	0.011	0.011	0.000	0.000	0.000	0.000
58	A	1091	ALA	0	0.017	0.015	18.273	0.026	0.026	0.000	0.000	0.000	0.000
59	A	1092	VAL	0	0.018	0.010	17.067	0.034	0.034	0.000	0.000	0.000	0.000
60	A	1093	ARG	1	0.831	0.904	16.885	-0.128	-0.128	0.000	0.000	0.000	0.000
61	A	1094	GLY	0	-0.037	-0.017	16.721	0.020	0.020	0.000	0.000	0.000	0.000
62	A	1095	HIS	0	-0.017	-0.005	10.431	0.126	0.126	0.000	0.000	0.000	0.000
63	A	1096	ALA	0	0.042	0.028	12.196	0.052	0.052	0.000	0.000	0.000	0.000
64	A	1097	ARG	1	0.919	0.956	13.288	-0.253	-0.253	0.000	0.000	0.000	0.000
65	A	1098	ALA	0	0.008	0.017	9.913	0.042	0.042	0.000	0.000	0.000	0.000
66	A	1099	GLN	0	0.008	-0.012	8.446	0.183	0.183	0.000	0.000	0.000	0.000
67	A	1100	ARG	1	0.813	0.889	8.904	-0.178	-0.178	0.000	0.000	0.000	0.000
68	A	1101	ASN	0	0.006	-0.013	10.736	-0.072	-0.072	0.000	0.000	0.000	0.000
69	A	1102	LEU	0	-0.026	0.008	2.750	-0.523	0.069	0.200	-0.188	-0.603	0.001
70	A	1103	LEU	0	0.024	0.010	6.994	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	1104	GLU	-1	-0.787	-0.889	8.741	0.202	0.202	0.000	0.000	0.000	0.000
72	A	1105	ARG	1	0.818	0.915	5.809	-2.416	-2.416	0.000	0.000	0.000	0.000
73	A	1106	LEU	0	0.045	0.020	2.998	-0.436	-0.091	0.036	-0.085	-0.296	0.000
74	A	1107	GLU	-1	-0.798	-0.896	7.179	-0.073	-0.073	0.000	0.000	0.000	0.000
75	A	1108	THR	0	-0.049	-0.037	10.861	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	1109	GLU	-1	-0.949	-0.963	6.208	0.454	0.454	0.000	0.000	0.000	0.000
77	A	1110	LEU	0	-0.034	-0.015	9.800	-0.096	-0.096	0.000	0.000	0.000	0.000
78	A	1111	LEU	0	-0.041	-0.016	12.104	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	1112	GLY	0	-0.092	-0.041	13.535	0.021	0.021	0.000	0.000	0.000	0.000
80	A	1122	GLY	0	0.031	0.013	35.043	0.001	0.001	0.000	0.000	0.000	0.000
81	A	1123	GLY	0	-0.031	-0.032	31.544	0.003	0.003	0.000	0.000	0.000	0.000
82	A	1124	ILE	0	-0.002	0.006	25.710	0.001	0.001	0.000	0.000	0.000	0.000
83	A	1125	GLN	0	-0.051	-0.026	26.060	0.012	0.012	0.000	0.000	0.000	0.000
84	A	1126	PRO	0	0.031	0.004	20.607	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	1127	ASP	-1	-0.849	-0.915	18.728	-0.186	-0.186	0.000	0.000	0.000	0.000
86	A	1128	PRO	0	-0.012	-0.020	19.113	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	1129	ILE	0	-0.014	-0.001	15.200	0.002	0.002	0.000	0.000	0.000	0.000
88	A	1130	LEU	0	0.023	0.019	14.171	-0.049	-0.049	0.000	0.000	0.000	0.000
89	A	1131	GLN	0	-0.045	-0.028	15.133	0.009	0.009	0.000	0.000	0.000	0.000
90	A	1132	GLY	0	0.036	0.021	17.034	0.003	0.003	0.000	0.000	0.000	0.000
91	A	1133	LEU	0	-0.016	-0.016	11.170	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	1134	VAL	0	0.030	0.018	12.706	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	1135	ASP	-1	-0.870	-0.923	14.414	-0.115	-0.115	0.000	0.000	0.000	0.000
94	A	1136	VAL	0	-0.051	-0.029	12.503	0.020	0.020	0.000	0.000	0.000	0.000
95	A	1137	ILE	0	0.003	0.010	9.263	0.007	0.007	0.000	0.000	0.000	0.000
96	A	1138	GLY	0	0.011	0.007	12.717	0.065	0.065	0.000	0.000	0.000	0.000
97	A	1139	GLN	0	-0.081	-0.056	16.335	0.040	0.040	0.000	0.000	0.000	0.000
98	A	1140	GLY	0	0.048	0.014	12.639	0.017	0.017	0.000	0.000	0.000	0.000
99	A	1141	LYS	1	0.729	0.837	13.526	-0.075	-0.075	0.000	0.000	0.000	0.000
100	A	1142	SER	0	0.012	0.015	14.929	0.026	0.026	0.000	0.000	0.000	0.000
101	A	1143	ASP	-1	-0.781	-0.876	15.822	-0.096	-0.096	0.000	0.000	0.000	0.000
102	A	1144	ILE	0	-0.028	-0.003	10.956	0.013	0.013	0.000	0.000	0.000	0.000
103	A	1145	ASP	-1	-0.839	-0.904	15.393	0.142	0.142	0.000	0.000	0.000	0.000
104	A	1146	ALA	0	-0.031	-0.001	18.562	0.003	0.003	0.000	0.000	0.000	0.000
105	A	1147	TYR	0	-0.023	-0.052	17.589	0.013	0.013	0.000	0.000	0.000	0.000
106	A	1148	ALA	0	-0.015	0.000	17.649	0.007	0.007	0.000	0.000	0.000	0.000
107	A	1149	THR	0	-0.044	-0.035	19.469	0.006	0.006	0.000	0.000	0.000	0.000
108	A	1150	ILE	0	0.002	-0.008	22.498	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	1151	VAL	0	0.036	0.017	20.559	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	1152	GLU	-1	-0.738	-0.814	23.150	0.105	0.105	0.000	0.000	0.000	0.000
111	A	1153	GLY	0	0.032	0.011	24.698	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	1154	LEU	0	0.034	0.000	26.436	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	1155	THR	0	-0.013	-0.015	24.808	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	1156	LYS	1	0.862	0.938	27.455	-0.067	-0.067	0.000	0.000	0.000	0.000
115	A	1157	TYR	0	0.050	0.021	30.035	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	1158	PHE	0	0.044	0.036	28.784	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	1159	GLN	0	-0.019	-0.025	30.799	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	1160	SER	0	-0.071	-0.049	32.631	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	1161	VAL	0	0.043	0.014	35.226	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	1162	ALA	0	0.040	0.019	34.123	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	1163	ASP	-1	-0.818	-0.880	36.216	0.045	0.045	0.000	0.000	0.000	0.000
122	A	1164	VAL	0	0.000	0.010	38.433	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	1165	MET	0	-0.014	-0.008	37.153	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	1166	SER	0	0.005	-0.007	38.900	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	1167	LYS	1	0.810	0.874	40.931	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	1168	LEU	0	-0.005	0.006	44.011	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	1169	GLN	0	-0.033	-0.034	42.176	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	1170	ASP	-1	-0.846	-0.885	46.935	0.033	0.033	0.000	0.000	0.000	0.000
129	A	1171	TYR	0	-0.054	-0.027	49.181	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	1172	ILE	0	0.016	0.004	48.165	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	1173	SER	0	-0.025	-0.005	51.816	0.001	0.001	0.000	0.000	0.000	0.000
132	A	1174	ALA	0	0.066	0.034	54.459	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1175	LYS	1	0.847	0.915	56.880	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	1176	ASP	-1	-0.797	-0.886	60.391	0.010	0.010	0.000	0.000	0.000	0.000
135	A	1177	ASP	-1	-0.780	-0.898	61.728	0.011	0.011	0.000	0.000	0.000	0.000
136	A	1178	LYS	1	0.804	0.906	60.754	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	1179	ASN	0	-0.029	-0.005	59.809	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	1180	MET	0	0.027	0.038	52.579	0.001	0.001	0.000	0.000	0.000	0.000
139	A	1181	LYS	1	0.810	0.895	56.594	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	1182	ILE	0	0.015	0.013	51.195	0.001	0.001	0.000	0.000	0.000	0.000
141	A	1183	ASP	-1	-0.829	-0.896	54.009	0.017	0.017	0.000	0.000	0.000	0.000
142	A	1184	GLY	0	0.048	0.012	52.416	0.001	0.001	0.000	0.000	0.000	0.000
143	A	1185	GLY	0	0.023	0.011	52.107	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1186	LYS	1	0.845	0.905	51.660	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	1187	ILE	0	0.022	0.017	47.150	0.001	0.001	0.000	0.000	0.000	0.000
146	A	1188	LYS	1	0.866	0.946	47.592	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	1189	ALA	0	-0.011	0.000	48.122	0.000	0.000	0.000	0.000	0.000	0.000
148	A	1190	LEU	0	-0.015	-0.005	45.020	0.001	0.001	0.000	0.000	0.000	0.000
149	A	1191	ILE	0	0.010	-0.004	42.909	0.001	0.001	0.000	0.000	0.000	0.000
150	A	1192	GLN	0	-0.050	-0.034	43.266	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	1193	GLN	0	0.018	0.017	42.975	0.001	0.001	0.000	0.000	0.000	0.000
152	A	1194	VAL	0	0.008	0.008	38.037	0.002	0.002	0.000	0.000	0.000	0.000
153	A	1195	ILE	0	-0.040	-0.023	39.497	0.000	0.000	0.000	0.000	0.000	0.000
154	A	1196	ASP	-1	-0.883	-0.932	40.785	0.021	0.021	0.000	0.000	0.000	0.000
155	A	1197	HIS	0	-0.122	-0.069	38.566	0.002	0.002	0.000	0.000	0.000	0.000
156	A	1198	LEU	0	-0.020	0.006	35.832	0.004	0.004	0.000	0.000	0.000	0.000
157	A	1199	PRO	0	-0.032	-0.014	31.212	0.000	0.000	0.000	0.000	0.000	0.000
158	A	1200	THR	0	-0.011	0.001	32.168	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	1201	MET	0	-0.082	-0.019	26.861	0.006	0.006	0.000	0.000	0.000	0.000
160	A	1202	GLN	0	-0.075	-0.051	27.518	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	1203	LEU	0	0.003	0.013	24.481	0.006	0.006	0.000	0.000	0.000	0.000
162	A	1204	PRO	0	0.037	0.022	21.227	0.004	0.004	0.000	0.000	0.000	0.000
163	A	1205	LYS	1	0.952	0.965	24.295	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	1206	GLY	0	0.014	0.006	25.691	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	1207	ALA	0	-0.018	0.007	24.307	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	1208	ASP	-1	-0.803	-0.908	25.003	-0.074	-0.074	0.000	0.000	0.000	0.000
167	A	1209	ILE	0	0.040	0.013	26.877	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	1210	ALA	0	-0.025	-0.004	29.441	0.002	0.002	0.000	0.000	0.000	0.000
169	A	1211	ARG	1	0.749	0.858	20.230	0.096	0.096	0.000	0.000	0.000	0.000
170	A	1212	TRP	0	0.062	0.007	20.327	0.002	0.002	0.000	0.000	0.000	0.000
171	A	1213	ARG	1	0.746	0.837	26.643	0.031	0.031	0.000	0.000	0.000	0.000
172	A	1214	LYS	1	0.916	0.964	28.519	0.080	0.080	0.000	0.000	0.000	0.000
173	A	1215	GLU	-1	-0.799	-0.848	21.358	-0.085	-0.085	0.000	0.000	0.000	0.000
174	A	1216	LEU	0	-0.007	0.003	24.349	0.003	0.003	0.000	0.000	0.000	0.000
175	A	1217	GLY	0	0.031	0.013	27.398	0.001	0.001	0.000	0.000	0.000	0.000
176	A	1218	ASP	-1	-0.903	-0.957	31.027	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	1219	ALA	0	0.022	0.022	31.166	0.004	0.004	0.000	0.000	0.000	0.000
178	A	1220	VAL	0	-0.047	-0.023	29.528	0.007	0.007	0.000	0.000	0.000	0.000
179	A	1221	SER	0	-0.020	-0.009	32.753	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	1222	ILE	0	-0.005	0.009	28.589	0.005	0.005	0.000	0.000	0.000	0.000
181	A	1223	SER	0	0.040	0.025	32.812	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	1224	ASP	-1	-0.795	-0.886	33.033	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	1225	SER	0	-0.019	-0.003	33.332	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	1226	GLY	0	0.026	0.012	29.682	0.003	0.003	0.000	0.000	0.000	0.000
185	A	1227	VAL	0	-0.003	0.012	29.540	0.004	0.004	0.000	0.000	0.000	0.000
186	A	1228	VAL	0	-0.004	0.001	27.586	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	1229	THR	0	-0.021	-0.023	31.021	0.006	0.006	0.000	0.000	0.000	0.000
188	A	1230	ILE	0	0.072	0.020	30.915	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	1231	ASN	0	0.012	0.005	33.991	0.003	0.003	0.000	0.000	0.000	0.000
190	A	1232	PRO	0	0.037	0.020	36.786	0.001	0.001	0.000	0.000	0.000	0.000
191	A	1233	ASP	-1	-0.799	-0.894	38.901	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	1234	LYS	1	0.851	0.925	35.384	0.006	0.006	0.000	0.000	0.000	0.000
193	A	1235	LEU	0	0.044	0.020	38.308	0.001	0.001	0.000	0.000	0.000	0.000
194	A	1236	ILE	0	-0.009	-0.003	41.780	0.001	0.001	0.000	0.000	0.000	0.000
195	A	1237	LYS	1	0.807	0.882	42.291	0.003	0.003	0.000	0.000	0.000	0.000
196	A	1238	MET	0	-0.036	0.002	39.703	0.001	0.001	0.000	0.000	0.000	0.000
197	A	1239	ARG	1	0.809	0.881	45.136	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	1240	ASP	-1	-0.803	-0.896	47.415	0.007	0.007	0.000	0.000	0.000	0.000
199	A	1241	SER	0	-0.063	-0.028	48.203	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1242	LEU	0	-0.037	0.007	48.068	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1243	PRO	0	-0.017	-0.002	52.015	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	1244	PRO	0	0.027	0.002	54.977	0.001	0.001	0.000	0.000	0.000	0.000
203	A	1245	ASP	-1	-0.782	-0.882	55.719	0.018	0.018	0.000	0.000	0.000	0.000
204	A	1246	GLY	0	-0.042	-0.026	57.837	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	1247	THR	0	-0.022	-0.009	57.623	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1248	VAL	0	-0.017	-0.013	58.604	0.001	0.001	0.000	0.000	0.000	0.000
207	A	1249	TRP	0	-0.016	-0.006	53.069	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	1250	ASP	-1	-0.780	-0.872	59.395	0.006	0.006	0.000	0.000	0.000	0.000
209	A	1251	THR	0	0.028	-0.001	55.361	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1252	ALA	0	0.025	0.027	55.320	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1253	ARG	1	0.867	0.901	55.252	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	1254	TYR	0	-0.017	-0.023	49.155	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1255	GLN	0	0.016	-0.011	51.116	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	1256	ALA	0	-0.023	0.009	50.393	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	1257	TRP	0	-0.008	-0.008	47.732	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1258	ASN	0	0.009	-0.008	46.513	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1259	THR	0	-0.022	-0.009	46.073	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1260	ALA	0	-0.016	-0.010	45.482	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1261	PHE	0	-0.001	-0.011	42.639	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	1262	SER	0	-0.002	-0.016	41.919	0.001	0.001	0.000	0.000	0.000	0.000
221	A	1263	GLY	0	0.016	0.014	40.759	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1264	GLN	0	-0.038	-0.030	40.750	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	1265	LYS	1	0.826	0.916	36.926	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	1266	ASP	-1	-0.831	-0.920	36.150	0.009	0.009	0.000	0.000	0.000	0.000
225	A	1267	ASN	0	-0.031	-0.007	35.408	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	1268	ILE	0	0.018	0.007	34.099	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	1269	GLN	0	0.004	-0.004	31.271	0.003	0.003	0.000	0.000	0.000	0.000
228	A	1270	ASN	0	-0.021	-0.004	30.776	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	1271	ASP	-1	-0.780	-0.868	30.431	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	1272	VAL	0	-0.018	-0.017	27.139	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	1273	GLN	0	-0.043	-0.034	25.437	0.009	0.009	0.000	0.000	0.000	0.000
232	A	1274	THR	0	-0.001	-0.008	25.437	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	1275	LEU	0	-0.034	-0.029	24.641	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	1276	VAL	0	0.000	0.008	21.381	0.001	0.001	0.000	0.000	0.000	0.000
235	A	1277	GLU	-1	-0.861	-0.900	20.652	-0.041	-0.041	0.000	0.000	0.000	0.000
236	A	1278	LYS	1	0.835	0.918	20.231	0.032	0.032	0.000	0.000	0.000	0.000
237	A	1279	TYR	0	0.025	0.011	15.690	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	1280	SER	0	-0.012	-0.020	16.352	0.006	0.006	0.000	0.000	0.000	0.000
239	A	1281	HIS	0	-0.046	-0.012	15.401	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	1282	GLN	0	0.045	0.023	14.244	-0.073	-0.073	0.000	0.000	0.000	0.000
241	A	1283	ASN	0	-0.032	-0.034	12.018	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	1284	SER	0	0.018	0.010	10.738	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	1285	ASN	0	-0.044	-0.025	11.436	-0.138	-0.138	0.000	0.000	0.000	0.000
244	A	1286	PHE	0	0.004	0.007	6.199	-0.144	-0.144	0.000	0.000	0.000	0.000
245	A	1287	ASP	-1	-0.812	-0.926	6.535	-0.269	-0.269	0.000	0.000	0.000	0.000
246	A	1288	ASN	0	-0.056	-0.036	6.299	-0.551	-0.551	0.000	0.000	0.000	0.000
247	A	1289	LEU	0	0.002	0.015	8.487	-0.256	-0.256	0.000	0.000	0.000	0.000
248	A	1290	VAL	0	0.001	-0.003	2.397	-0.370	-0.412	1.601	-0.430	-1.129	-0.001
249	A	1291	LYS	1	0.848	0.931	4.385	-0.248	-0.074	-0.001	-0.073	-0.100	0.000
250	A	1292	VAL	0	-0.018	-0.010	5.690	-0.103	-0.103	0.000	0.000	0.000	0.000
251	A	1293	LEU	0	-0.014	-0.002	5.831	0.129	0.129	0.000	0.000	0.000	0.000
252	A	1294	SER	0	0.017	-0.010	2.134	-0.682	-1.369	4.668	-1.830	-2.151	-0.014
253	A	1295	GLY	0	-0.003	0.009	4.488	0.639	0.763	-0.001	-0.035	-0.088	0.000
254	A	1296	ALA	0	-0.016	-0.002	7.754	0.400	0.400	0.000	0.000	0.000	0.000
255	A	1297	ILE	0	0.021	0.008	5.888	0.214	0.214	0.000	0.000	0.000	0.000
256	A	1298	SER	0	-0.042	-0.009	7.355	0.257	0.257	0.000	0.000	0.000	0.000
257	A	1299	THR	0	-0.028	-0.023	8.865	0.260	0.260	0.000	0.000	0.000	0.000
258	A	1300	LEU	0	-0.031	-0.030	11.800	0.125	0.125	0.000	0.000	0.000	0.000
259	A	1301	THR	0	-0.044	-0.020	10.579	0.149	0.149	0.000	0.000	0.000	0.000
260	A	1302	ASP	-1	-0.901	-0.952	11.931	-0.558	-0.558	0.000	0.000	0.000	0.000
261	A	1303	THR	0	-0.112	-0.054	14.576	0.042	0.042	0.000	0.000	0.000	0.000
262	A	1304	ALA	0	-0.049	-0.008	16.146	0.037	0.037	0.000	0.000	0.000	0.000

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