FMO DATABASE

FMODB ID: 722LK

Calculation Name: 5J1I-A-Xray372

Preferred Name: Plectin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5J1I

Chain ID: A

ChEMBL ID: CHEMBL1293240

UniProt ID: Q15149

Base Structure: X-ray

Registration Date: 2023-06-21

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	352
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4500613.891792
FMO2-HF: Nuclear repulsion	4359727.938786
FMO2-HF: Total energy	-140885.953005
FMO2-MP2: Total energy	-141302.215024

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:1007:SER)

Summations of interaction energy for fragment #1(A:1007:SER)

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.
-11.686	-6.839	0.097	-2.259	-2.684	0.011

Interaction energy analysis for fragmet #1(A:1007:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.012

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	1009	CYS	0	0.019	0.025	3.284	-5.059	-1.931	0.026	-1.590	-1.564	0.007
4	A	1010	GLN	0	0.033	0.013	3.192	-4.887	-3.499	0.071	-0.530	-0.929	0.004
5	A	1011	ARG	1	0.888	0.941	4.000	-1.216	-0.885	0.000	-0.139	-0.191	0.000
6	A	1012	CYS	0	0.006	0.020	5.755	-0.296	-0.296	0.000	0.000	0.000	0.000
7	A	1013	ILE	0	0.062	0.021	8.100	-0.342	-0.342	0.000	0.000	0.000	0.000
8	A	1014	SER	0	-0.051	-0.029	7.850	-0.323	-0.323	0.000	0.000	0.000	0.000
9	A	1015	GLU	-1	-0.832	-0.919	9.878	0.008	0.008	0.000	0.000	0.000	0.000
10	A	1016	LEU	0	-0.014	-0.007	11.979	-0.079	-0.079	0.000	0.000	0.000	0.000
11	A	1017	LYS	1	0.850	0.914	12.620	-0.738	-0.738	0.000	0.000	0.000	0.000
12	A	1018	ASP	-1	-0.929	-0.950	14.553	0.103	0.103	0.000	0.000	0.000	0.000
13	A	1019	ILE	0	0.015	0.003	16.222	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	1020	ARG	1	0.838	0.904	17.033	-0.494	-0.494	0.000	0.000	0.000	0.000
15	A	1021	LEU	0	0.042	0.033	19.279	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	1022	GLN	0	-0.028	-0.014	19.961	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	1023	LEU	0	-0.013	-0.010	21.547	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	1024	GLU	-1	-0.842	-0.935	23.215	0.245	0.245	0.000	0.000	0.000	0.000
19	A	1025	ALA	0	-0.020	0.005	25.130	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	1026	CYS	0	-0.076	-0.049	26.671	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	1027	GLU	-1	-0.846	-0.895	28.165	0.175	0.175	0.000	0.000	0.000	0.000
22	A	1028	THR	0	-0.008	-0.009	29.245	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	1029	ARG	1	0.838	0.920	29.065	-0.086	-0.086	0.000	0.000	0.000	0.000
24	A	1030	THR	0	-0.051	-0.031	32.320	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	1031	VAL	0	0.036	0.020	34.041	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	1032	HIS	0	0.013	-0.008	34.536	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	1033	ARG	1	0.874	0.939	33.805	-0.083	-0.083	0.000	0.000	0.000	0.000
28	A	1034	LEU	0	-0.045	-0.020	37.501	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	1035	ARG	1	0.806	0.868	37.509	-0.096	-0.096	0.000	0.000	0.000	0.000
30	A	1036	LEU	0	-0.033	0.005	42.156	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	1037	PRO	0	0.028	0.015	44.127	0.000	0.000	0.000	0.000	0.000	0.000
32	A	1038	LEU	0	-0.080	-0.035	47.237	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	1039	ASP	-1	-0.823	-0.889	49.273	0.031	0.031	0.000	0.000	0.000	0.000
34	A	1040	LYS	1	0.861	0.889	51.508	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	1041	GLU	-1	-0.813	-0.864	52.206	0.023	0.023	0.000	0.000	0.000	0.000
36	A	1042	PRO	0	0.031	0.021	51.398	0.001	0.001	0.000	0.000	0.000	0.000
37	A	1043	ALA	0	0.031	0.015	50.705	0.002	0.002	0.000	0.000	0.000	0.000
38	A	1044	ARG	1	0.834	0.877	48.362	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	1045	GLU	-1	-0.782	-0.892	47.425	0.039	0.039	0.000	0.000	0.000	0.000
40	A	1046	CYS	0	0.009	0.009	45.992	0.003	0.003	0.000	0.000	0.000	0.000
41	A	1047	ALA	0	0.001	0.008	45.483	0.003	0.003	0.000	0.000	0.000	0.000
42	A	1048	GLN	0	-0.068	-0.038	42.467	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	1049	ARG	1	0.873	0.919	41.570	-0.054	-0.054	0.000	0.000	0.000	0.000
44	A	1050	ILE	0	-0.023	-0.002	40.640	0.005	0.005	0.000	0.000	0.000	0.000
45	A	1051	ALA	0	0.011	0.010	40.332	0.004	0.004	0.000	0.000	0.000	0.000
46	A	1052	GLU	-1	-0.902	-0.949	37.843	0.049	0.049	0.000	0.000	0.000	0.000
47	A	1053	GLN	0	0.027	0.028	34.948	0.002	0.002	0.000	0.000	0.000	0.000
48	A	1054	GLN	0	-0.015	-0.017	35.797	0.005	0.005	0.000	0.000	0.000	0.000
49	A	1055	LYS	1	0.938	0.972	33.174	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	1056	ALA	0	-0.003	-0.003	31.998	0.003	0.003	0.000	0.000	0.000	0.000
51	A	1057	GLN	0	0.014	0.002	30.988	0.009	0.009	0.000	0.000	0.000	0.000
52	A	1058	ALA	0	-0.019	-0.009	30.851	0.009	0.009	0.000	0.000	0.000	0.000
53	A	1059	GLU	-1	-0.853	-0.916	27.331	0.089	0.089	0.000	0.000	0.000	0.000
54	A	1060	VAL	0	0.040	0.016	26.421	0.011	0.011	0.000	0.000	0.000	0.000
55	A	1061	GLU	-1	-0.803	-0.871	25.911	0.179	0.179	0.000	0.000	0.000	0.000
56	A	1062	GLY	0	-0.081	-0.043	25.324	0.009	0.009	0.000	0.000	0.000	0.000
57	A	1063	LEU	0	0.020	0.003	21.518	0.012	0.012	0.000	0.000	0.000	0.000
58	A	1064	GLY	0	0.046	0.019	21.317	0.035	0.035	0.000	0.000	0.000	0.000
59	A	1065	LYS	1	0.914	0.958	22.057	-0.088	-0.088	0.000	0.000	0.000	0.000
60	A	1066	GLY	0	-0.014	0.000	18.304	0.015	0.015	0.000	0.000	0.000	0.000
61	A	1067	VAL	0	0.040	0.016	17.024	0.056	0.056	0.000	0.000	0.000	0.000
62	A	1068	ALA	0	0.012	0.015	17.594	0.065	0.065	0.000	0.000	0.000	0.000
63	A	1069	ARG	1	0.892	0.957	12.820	-0.238	-0.238	0.000	0.000	0.000	0.000
64	A	1070	LEU	0	-0.007	-0.017	11.791	0.079	0.079	0.000	0.000	0.000	0.000
65	A	1071	SER	0	0.035	0.022	13.205	0.146	0.146	0.000	0.000	0.000	0.000
66	A	1072	ALA	0	0.014	0.004	14.955	0.071	0.071	0.000	0.000	0.000	0.000
67	A	1073	GLU	-1	-0.929	-0.973	9.607	0.805	0.805	0.000	0.000	0.000	0.000
68	A	1074	ALA	0	0.073	0.021	10.199	0.312	0.312	0.000	0.000	0.000	0.000
69	A	1075	GLU	-1	-0.764	-0.856	11.090	0.988	0.988	0.000	0.000	0.000	0.000
70	A	1076	LYS	1	0.891	0.959	11.052	-0.574	-0.574	0.000	0.000	0.000	0.000
71	A	1077	VAL	0	-0.058	-0.037	6.162	0.136	0.136	0.000	0.000	0.000	0.000
72	A	1078	LEU	0	-0.047	-0.039	8.706	0.040	0.040	0.000	0.000	0.000	0.000
73	A	1079	ALA	0	0.013	0.028	11.288	-0.121	-0.121	0.000	0.000	0.000	0.000
74	A	1080	LEU	0	-0.068	-0.021	7.279	-0.107	-0.107	0.000	0.000	0.000	0.000
75	A	1081	PRO	0	0.012	-0.008	11.234	0.024	0.024	0.000	0.000	0.000	0.000
76	A	1082	GLU	-1	-0.915	-0.951	13.393	0.610	0.610	0.000	0.000	0.000	0.000
77	A	1083	PRO	0	-0.011	0.007	9.426	0.001	0.001	0.000	0.000	0.000	0.000
78	A	1084	SER	0	-0.022	-0.012	7.809	0.128	0.128	0.000	0.000	0.000	0.000
79	A	1085	PRO	0	0.043	0.005	9.412	0.018	0.018	0.000	0.000	0.000	0.000
80	A	1086	ALA	0	-0.006	-0.002	7.598	-0.062	-0.062	0.000	0.000	0.000	0.000
81	A	1087	ALA	0	0.026	0.016	9.606	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	1088	PRO	0	0.030	0.006	11.432	-0.090	-0.090	0.000	0.000	0.000	0.000
83	A	1089	THR	0	0.012	0.010	11.427	-0.083	-0.083	0.000	0.000	0.000	0.000
84	A	1090	LEU	0	-0.020	-0.014	8.514	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	1091	ARG	1	0.868	0.896	11.746	-0.983	-0.983	0.000	0.000	0.000	0.000
86	A	1092	SER	0	0.041	0.031	15.098	-0.114	-0.114	0.000	0.000	0.000	0.000
87	A	1093	GLU	-1	-0.797	-0.882	13.584	0.550	0.550	0.000	0.000	0.000	0.000
88	A	1094	LEU	0	-0.011	0.006	14.660	-0.075	-0.075	0.000	0.000	0.000	0.000
89	A	1095	GLU	-1	-0.886	-0.948	16.299	0.421	0.421	0.000	0.000	0.000	0.000
90	A	1096	LEU	0	-0.029	-0.007	18.603	-0.065	-0.065	0.000	0.000	0.000	0.000
91	A	1097	THR	0	-0.061	-0.040	17.320	-0.064	-0.064	0.000	0.000	0.000	0.000
92	A	1098	LEU	0	-0.009	-0.005	19.574	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	1099	GLY	0	0.028	0.017	21.860	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	1100	LYS	1	0.808	0.886	23.025	-0.249	-0.249	0.000	0.000	0.000	0.000
95	A	1101	LEU	0	0.003	-0.004	22.482	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	1102	GLU	-1	-0.949	-0.976	24.964	0.176	0.176	0.000	0.000	0.000	0.000
97	A	1103	GLN	0	0.091	0.052	27.858	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	1104	VAL	0	0.032	0.008	27.135	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	1105	ARG	1	0.810	0.878	25.585	-0.217	-0.217	0.000	0.000	0.000	0.000
100	A	1106	SER	0	0.003	0.014	30.479	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	1107	LEU	0	0.019	0.013	32.926	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	1108	SER	0	-0.052	-0.057	31.716	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	1109	ALA	0	0.005	0.006	34.396	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	1110	ILE	0	0.018	0.016	36.445	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	1111	TYR	0	0.052	0.030	37.518	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	1112	LEU	0	-0.029	-0.020	37.878	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	1113	GLU	-1	-0.855	-0.904	40.068	0.083	0.083	0.000	0.000	0.000	0.000
108	A	1114	LYS	1	0.877	0.929	42.348	-0.074	-0.074	0.000	0.000	0.000	0.000
109	A	1115	LEU	0	-0.023	-0.010	41.039	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	1116	LYS	1	0.943	0.968	41.105	-0.074	-0.074	0.000	0.000	0.000	0.000
111	A	1117	THR	0	0.015	0.002	46.201	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	1118	ILE	0	0.031	0.015	47.937	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	1119	SER	0	-0.023	-0.008	48.341	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	1120	LEU	0	-0.050	-0.019	50.265	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	1121	VAL	0	0.080	0.057	52.658	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	1122	ILE	0	-0.040	-0.008	50.842	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	1123	ARG	1	0.916	0.955	53.005	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	1124	GLY	0	0.061	0.030	56.269	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	1125	THR	0	-0.019	-0.026	57.541	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	1126	GLN	0	-0.020	-0.013	56.742	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	1127	GLY	0	-0.012	0.003	60.481	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	1128	ALA	0	0.036	0.008	62.385	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	1129	GLU	-1	-0.799	-0.865	62.318	0.029	0.029	0.000	0.000	0.000	0.000
124	A	1130	GLU	-1	-0.808	-0.860	65.019	0.020	0.020	0.000	0.000	0.000	0.000
125	A	1131	VAL	0	-0.024	-0.004	66.699	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	1132	LEU	0	-0.038	-0.016	66.994	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	1133	ARG	1	0.843	0.892	68.781	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	1134	ALA	0	-0.022	-0.006	71.081	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	1135	HIS	0	-0.059	-0.062	72.265	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	1136	GLU	-1	-0.722	-0.841	71.776	0.024	0.024	0.000	0.000	0.000	0.000
131	A	1137	GLU	-1	-0.829	-0.911	74.584	0.018	0.018	0.000	0.000	0.000	0.000
132	A	1138	GLN	0	-0.026	-0.001	76.692	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1139	LEU	0	-0.050	-0.011	77.651	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	1140	LYS	1	0.808	0.906	75.610	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	1141	GLU	-1	-0.937	-0.964	80.872	0.014	0.014	0.000	0.000	0.000	0.000
136	A	1142	ALA	0	-0.043	-0.007	82.675	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	1143	GLN	0	-0.008	-0.014	85.377	0.000	0.000	0.000	0.000	0.000	0.000
138	A	1144	ALA	0	-0.038	-0.012	87.779	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1145	VAL	0	0.020	0.014	90.930	0.000	0.000	0.000	0.000	0.000	0.000
140	A	1146	PRO	0	-0.054	-0.020	92.500	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1147	ALA	0	0.034	0.021	95.180	0.000	0.000	0.000	0.000	0.000	0.000
142	A	1148	THR	0	-0.037	-0.057	98.453	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1149	LEU	0	0.043	0.008	98.198	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1150	PRO	0	0.011	-0.007	97.619	0.000	0.000	0.000	0.000	0.000	0.000
145	A	1151	GLU	-1	-0.778	-0.852	95.071	0.012	0.012	0.000	0.000	0.000	0.000
146	A	1152	LEU	0	-0.009	0.011	93.560	0.000	0.000	0.000	0.000	0.000	0.000
147	A	1153	GLU	-1	-0.813	-0.903	92.695	0.015	0.015	0.000	0.000	0.000	0.000
148	A	1154	ALA	0	0.012	0.017	91.095	0.000	0.000	0.000	0.000	0.000	0.000
149	A	1155	THR	0	0.007	0.000	88.671	0.000	0.000	0.000	0.000	0.000	0.000
150	A	1156	LYS	1	0.852	0.913	87.724	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	1157	ALA	0	-0.009	0.006	87.145	0.001	0.001	0.000	0.000	0.000	0.000
152	A	1158	SER	0	0.007	0.003	83.594	0.000	0.000	0.000	0.000	0.000	0.000
153	A	1159	LEU	0	-0.013	-0.007	83.026	0.001	0.001	0.000	0.000	0.000	0.000
154	A	1160	LYS	1	1.002	1.007	82.549	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	1161	LYS	1	0.867	0.935	78.917	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	1162	LEU	0	0.008	0.013	77.379	0.001	0.001	0.000	0.000	0.000	0.000
157	A	1163	ARG	1	0.815	0.871	77.736	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	1164	ALA	0	0.019	0.010	77.667	0.001	0.001	0.000	0.000	0.000	0.000
159	A	1165	GLN	0	-0.048	-0.027	74.695	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1166	ALA	0	0.056	0.020	73.383	0.001	0.001	0.000	0.000	0.000	0.000
161	A	1167	GLU	-1	-0.845	-0.912	72.650	0.025	0.025	0.000	0.000	0.000	0.000
162	A	1168	ALA	0	-0.034	-0.012	72.005	0.001	0.001	0.000	0.000	0.000	0.000
163	A	1169	GLN	0	-0.088	-0.051	68.704	0.001	0.001	0.000	0.000	0.000	0.000
164	A	1170	GLN	0	-0.051	-0.021	67.773	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1171	PRO	0	0.045	0.011	65.143	0.001	0.001	0.000	0.000	0.000	0.000
166	A	1172	THR	0	0.000	0.008	63.409	0.002	0.002	0.000	0.000	0.000	0.000
167	A	1173	PHE	0	0.016	0.000	62.723	0.002	0.002	0.000	0.000	0.000	0.000
168	A	1174	ASP	-1	-0.893	-0.943	63.137	0.037	0.037	0.000	0.000	0.000	0.000
169	A	1175	ALA	0	-0.005	0.000	59.422	0.002	0.002	0.000	0.000	0.000	0.000
170	A	1176	LEU	0	0.045	0.023	58.276	0.002	0.002	0.000	0.000	0.000	0.000
171	A	1177	ARG	1	0.886	0.953	58.370	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	1178	ASP	-1	-0.829	-0.898	57.069	0.049	0.049	0.000	0.000	0.000	0.000
173	A	1179	GLU	-1	-0.923	-0.971	54.385	0.046	0.046	0.000	0.000	0.000	0.000
174	A	1180	LEU	0	-0.028	-0.016	53.481	0.002	0.002	0.000	0.000	0.000	0.000
175	A	1181	ARG	1	0.826	0.895	53.726	-0.048	-0.048	0.000	0.000	0.000	0.000
176	A	1182	GLY	0	0.009	0.004	51.446	0.003	0.003	0.000	0.000	0.000	0.000
177	A	1183	ALA	0	-0.005	-0.010	49.267	0.004	0.004	0.000	0.000	0.000	0.000
178	A	1184	GLN	0	-0.050	-0.024	48.999	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1185	GLU	-1	-0.822	-0.884	47.055	0.086	0.086	0.000	0.000	0.000	0.000
180	A	1186	VAL	0	0.010	0.001	43.714	0.005	0.005	0.000	0.000	0.000	0.000
181	A	1187	GLY	0	-0.002	-0.002	44.456	0.005	0.005	0.000	0.000	0.000	0.000
182	A	1188	GLU	-1	-0.883	-0.929	45.127	0.074	0.074	0.000	0.000	0.000	0.000
183	A	1189	ARG	1	0.740	0.839	41.459	-0.085	-0.085	0.000	0.000	0.000	0.000
184	A	1190	LEU	0	-0.029	-0.015	39.749	0.007	0.007	0.000	0.000	0.000	0.000
185	A	1191	GLN	0	-0.001	0.002	40.631	0.001	0.001	0.000	0.000	0.000	0.000
186	A	1192	GLN	0	-0.071	-0.037	41.924	0.000	0.000	0.000	0.000	0.000	0.000
187	A	1193	ARG	1	0.904	0.940	37.618	-0.111	-0.111	0.000	0.000	0.000	0.000
188	A	1194	HIS	0	-0.027	-0.018	33.524	0.010	0.010	0.000	0.000	0.000	0.000
189	A	1195	GLY	0	-0.003	0.019	37.534	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1196	GLU	-1	-0.825	-0.877	38.263	0.095	0.095	0.000	0.000	0.000	0.000
191	A	1197	ARG	1	0.988	0.999	41.211	-0.067	-0.067	0.000	0.000	0.000	0.000
192	A	1198	ASP	-1	-0.743	-0.868	44.435	0.067	0.067	0.000	0.000	0.000	0.000
193	A	1199	VAL	0	-0.084	-0.047	45.062	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	1200	GLU	-1	-0.776	-0.887	47.669	0.047	0.047	0.000	0.000	0.000	0.000
195	A	1201	VAL	0	0.006	-0.004	49.458	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	1202	GLU	-1	-0.781	-0.866	51.588	0.052	0.052	0.000	0.000	0.000	0.000
197	A	1203	ARG	1	0.821	0.926	52.316	-0.042	-0.042	0.000	0.000	0.000	0.000
198	A	1204	TRP	0	-0.037	-0.052	52.098	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	1205	ARG	1	0.823	0.876	54.496	-0.055	-0.055	0.000	0.000	0.000	0.000
200	A	1206	GLU	-1	-0.836	-0.891	57.770	0.037	0.037	0.000	0.000	0.000	0.000
201	A	1207	ARG	1	0.787	0.867	58.134	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	1208	VAL	0	-0.003	-0.023	58.231	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	1209	ALA	0	-0.029	-0.017	61.052	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1210	GLN	0	0.005	-0.016	63.465	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	1211	LEU	0	-0.055	-0.021	62.117	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1212	LEU	0	-0.012	-0.014	63.440	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	1213	GLU	-1	-0.946	-0.959	67.021	0.031	0.031	0.000	0.000	0.000	0.000
208	A	1214	ARG	1	0.831	0.873	66.923	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	1215	TRP	0	0.003	0.009	69.102	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	1216	GLN	0	0.016	0.003	71.112	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	1217	ALA	0	0.025	0.019	73.244	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	1218	VAL	0	0.003	0.013	73.764	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	1219	LEU	0	0.001	0.002	73.028	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	1220	ALA	0	-0.010	-0.004	76.884	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	1221	GLN	0	0.011	0.006	78.844	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	1222	THR	0	-0.022	-0.030	79.078	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	1223	ASP	-1	-0.905	-0.927	81.319	0.022	0.022	0.000	0.000	0.000	0.000
218	A	1224	VAL	0	0.015	0.002	83.126	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1225	ARG	1	0.869	0.928	82.761	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	1226	GLN	0	-0.019	-0.024	83.963	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	1227	ARG	1	0.863	0.915	86.961	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	1228	GLU	-1	-0.842	-0.914	88.372	0.018	0.018	0.000	0.000	0.000	0.000
223	A	1229	LEU	0	-0.004	0.005	89.473	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	1230	GLU	-1	-0.855	-0.896	90.379	0.018	0.018	0.000	0.000	0.000	0.000
225	A	1231	GLN	0	-0.029	-0.003	93.631	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1232	LEU	0	0.046	0.029	94.205	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1233	GLY	0	-0.004	-0.028	95.961	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1234	ARG	1	0.847	0.899	94.717	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	1235	GLN	0	0.041	0.025	99.393	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	1236	LEU	0	-0.008	0.013	99.739	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1237	ARG	1	0.822	0.898	97.849	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	1238	TYR	0	0.026	0.013	103.163	0.000	0.000	0.000	0.000	0.000	0.000
233	A	1239	TYR	0	-0.038	-0.045	105.062	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1240	ARG	1	0.754	0.835	105.006	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	1241	GLU	-1	-0.933	-0.963	107.022	0.012	0.012	0.000	0.000	0.000	0.000
236	A	1242	SER	0	-0.090	-0.073	110.005	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1243	ALA	0	0.031	-0.014	110.041	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1244	ASP	-1	-0.828	-0.876	109.591	0.010	0.010	0.000	0.000	0.000	0.000
239	A	1245	PRO	0	-0.031	-0.021	112.904	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1246	LEU	0	0.002	0.013	115.160	0.000	0.000	0.000	0.000	0.000	0.000
241	A	1247	GLY	0	0.048	0.013	115.465	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1248	ALA	0	-0.039	-0.017	116.561	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1249	TRP	0	-0.032	-0.022	118.478	0.000	0.000	0.000	0.000	0.000	0.000
244	A	1250	LEU	0	0.032	0.024	118.237	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1251	GLN	0	0.040	0.036	119.959	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1252	ASP	-1	-0.856	-0.900	121.965	0.008	0.008	0.000	0.000	0.000	0.000
247	A	1253	ALA	0	0.011	-0.002	124.496	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1254	ARG	1	0.931	0.959	120.223	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	1255	ARG	1	0.850	0.916	124.577	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	1256	ARG	1	0.878	0.922	126.880	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	1257	GLN	0	0.030	0.024	129.454	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1258	GLU	-1	-0.865	-0.932	128.861	0.007	0.007	0.000	0.000	0.000	0.000
253	A	1259	GLN	0	-0.063	-0.031	131.601	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1260	ILE	0	-0.102	-0.055	133.820	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1261	GLN	0	-0.018	-0.011	132.631	0.000	0.000	0.000	0.000	0.000	0.000
256	A	1262	ALA	0	0.014	0.016	135.182	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1263	MET	0	-0.069	-0.019	137.056	0.000	0.000	0.000	0.000	0.000	0.000
258	A	1264	PRO	0	-0.036	0.029	139.543	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1265	LEU	0	-0.029	-0.046	141.321	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1266	ALA	0	0.000	-0.022	145.237	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1267	ASP	-1	-0.817	-0.893	148.840	0.005	0.005	0.000	0.000	0.000	0.000
262	A	1268	SER	0	-0.007	-0.003	150.177	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1269	GLN	0	0.006	-0.017	149.441	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1270	ALA	0	0.010	0.001	146.759	0.000	0.000	0.000	0.000	0.000	0.000
265	A	1271	VAL	0	0.006	0.006	145.709	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1272	ARG	1	0.907	0.948	145.178	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	1273	GLU	-1	-0.753	-0.834	143.454	0.007	0.007	0.000	0.000	0.000	0.000
268	A	1274	GLN	0	0.015	0.042	141.235	0.000	0.000	0.000	0.000	0.000	0.000
269	A	1275	LEU	0	0.017	0.008	140.213	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1276	ARG	1	0.785	0.858	139.943	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	1277	GLN	0	-0.059	-0.055	137.312	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1278	GLU	-1	-0.733	-0.885	135.075	0.007	0.007	0.000	0.000	0.000	0.000
273	A	1279	GLN	0	-0.016	-0.019	135.280	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1280	ALA	0	-0.028	-0.009	135.731	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1281	LEU	0	-0.016	-0.008	129.644	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1282	LEU	0	0.033	0.010	130.260	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1283	GLU	-1	-0.789	-0.849	130.568	0.009	0.009	0.000	0.000	0.000	0.000
278	A	1284	GLU	-1	-0.828	-0.914	126.652	0.009	0.009	0.000	0.000	0.000	0.000
279	A	1285	ILE	0	-0.005	-0.015	125.537	0.000	0.000	0.000	0.000	0.000	0.000
280	A	1286	GLU	-1	-0.896	-0.925	125.355	0.009	0.009	0.000	0.000	0.000	0.000
281	A	1287	ARG	1	0.752	0.853	125.396	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	1288	HIS	1	0.783	0.896	121.219	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	1289	GLY	0	0.044	0.029	120.847	0.000	0.000	0.000	0.000	0.000	0.000
284	A	1290	GLU	-1	-0.824	-0.907	116.813	0.011	0.011	0.000	0.000	0.000	0.000
285	A	1291	LYS	1	0.829	0.900	114.264	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	1292	VAL	0	0.023	0.016	116.030	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1293	GLU	-1	-0.783	-0.877	113.282	0.012	0.012	0.000	0.000	0.000	0.000
288	A	1294	GLU	-1	-0.836	-0.884	112.611	0.012	0.012	0.000	0.000	0.000	0.000
289	A	1295	CYS	0	-0.004	0.026	111.530	0.000	0.000	0.000	0.000	0.000	0.000
290	A	1296	GLN	0	0.024	0.006	110.313	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1297	ARG	1	0.792	0.883	109.292	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	1298	PHE	0	0.027	0.002	106.949	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1299	ALA	0	0.047	0.023	105.540	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1300	LYS	1	0.816	0.907	104.727	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	1301	GLN	0	-0.022	-0.010	102.611	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1302	TYR	0	0.017	0.003	99.023	0.000	0.000	0.000	0.000	0.000	0.000
297	A	1303	ILE	0	-0.006	0.000	99.996	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1304	ASN	0	-0.054	-0.027	97.313	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1305	ALA	0	0.021	0.023	96.407	0.000	0.000	0.000	0.000	0.000	0.000
300	A	1306	ILE	0	-0.052	-0.021	95.190	0.000	0.000	0.000	0.000	0.000	0.000
301	A	1307	LYS	1	0.801	0.883	94.915	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	1308	ASP	-1	-0.855	-0.926	92.802	0.017	0.017	0.000	0.000	0.000	0.000
303	A	1309	TYR	0	-0.003	-0.023	88.936	0.001	0.001	0.000	0.000	0.000	0.000
304	A	1310	GLU	-1	-0.815	-0.921	89.716	0.014	0.014	0.000	0.000	0.000	0.000
305	A	1311	LEU	0	0.016	0.007	88.639	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1312	GLN	0	-0.015	0.013	84.731	0.001	0.001	0.000	0.000	0.000	0.000
307	A	1313	LEU	0	-0.029	-0.013	85.076	0.001	0.001	0.000	0.000	0.000	0.000
308	A	1314	VAL	0	-0.042	-0.023	84.265	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1315	THR	0	-0.031	-0.021	82.548	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1316	TYR	0	0.031	0.008	76.003	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1317	LYS	1	0.856	0.919	79.380	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	1318	ALA	0	0.002	0.006	79.499	0.000	0.000	0.000	0.000	0.000	0.000
313	A	1319	GLN	0	-0.046	-0.031	77.019	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1320	LEU	0	-0.038	-0.006	73.877	0.001	0.001	0.000	0.000	0.000	0.000
315	A	1321	GLU	-1	-0.936	-0.946	74.168	0.019	0.019	0.000	0.000	0.000	0.000
316	A	1331	LYS	1	0.971	0.991	90.196	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	1332	VAL	0	-0.016	-0.009	90.731	0.000	0.000	0.000	0.000	0.000	0.000
318	A	1333	GLN	0	-0.011	-0.019	93.188	0.000	0.000	0.000	0.000	0.000	0.000
319	A	1334	SER	0	-0.064	-0.061	95.061	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1335	GLY	0	0.062	0.043	96.250	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1336	SER	0	0.037	-0.006	97.624	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1337	GLU	-1	-0.795	-0.879	99.397	0.012	0.012	0.000	0.000	0.000	0.000
323	A	1338	SER	0	0.011	0.017	101.567	0.000	0.000	0.000	0.000	0.000	0.000
324	A	1339	VAL	0	-0.015	-0.010	101.824	0.000	0.000	0.000	0.000	0.000	0.000
325	A	1340	ILE	0	-0.029	-0.023	102.918	0.000	0.000	0.000	0.000	0.000	0.000
326	A	1341	GLN	0	-0.042	-0.024	106.129	0.000	0.000	0.000	0.000	0.000	0.000
327	A	1342	GLU	-1	-0.769	-0.837	107.138	0.011	0.011	0.000	0.000	0.000	0.000
328	A	1343	TYR	0	0.007	-0.003	106.360	0.000	0.000	0.000	0.000	0.000	0.000
329	A	1344	VAL	0	-0.006	0.006	110.227	0.000	0.000	0.000	0.000	0.000	0.000
330	A	1345	ASP	-1	-0.827	-0.885	112.391	0.009	0.009	0.000	0.000	0.000	0.000
331	A	1346	LEU	0	-0.028	-0.006	112.353	0.000	0.000	0.000	0.000	0.000	0.000
332	A	1347	ARG	1	0.890	0.930	114.986	-0.010	-0.010	0.000	0.000	0.000	0.000
333	A	1348	THR	0	-0.007	-0.004	116.023	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1349	HIS	0	0.002	-0.008	117.405	0.000	0.000	0.000	0.000	0.000	0.000
335	A	1350	TYR	0	-0.033	-0.025	119.826	0.000	0.000	0.000	0.000	0.000	0.000
336	A	1351	SER	0	-0.038	-0.023	120.385	0.000	0.000	0.000	0.000	0.000	0.000
337	A	1352	GLU	-1	-0.907	-0.949	122.543	0.008	0.008	0.000	0.000	0.000	0.000
338	A	1353	LEU	0	-0.045	-0.026	124.138	0.000	0.000	0.000	0.000	0.000	0.000
339	A	1354	THR	0	-0.016	-0.025	125.032	0.000	0.000	0.000	0.000	0.000	0.000
340	A	1355	THR	0	-0.028	-0.016	126.463	0.000	0.000	0.000	0.000	0.000	0.000
341	A	1356	LEU	0	-0.013	0.007	128.648	0.000	0.000	0.000	0.000	0.000	0.000
342	A	1357	THR	0	0.033	-0.017	130.328	0.000	0.000	0.000	0.000	0.000	0.000
343	A	1358	SER	0	-0.065	-0.022	131.563	0.000	0.000	0.000	0.000	0.000	0.000
344	A	1359	GLN	0	-0.019	-0.027	132.199	0.000	0.000	0.000	0.000	0.000	0.000
345	A	1360	TYR	0	-0.010	-0.012	134.821	0.000	0.000	0.000	0.000	0.000	0.000
346	A	1361	ILE	0	0.029	0.021	135.111	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1362	LYS	1	0.800	0.907	137.636	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	1363	PHE	0	-0.012	0.001	139.187	0.000	0.000	0.000	0.000	0.000	0.000
349	A	1364	ILE	0	0.006	0.008	140.062	0.000	0.000	0.000	0.000	0.000	0.000
350	A	1365	SER	0	-0.085	-0.059	141.536	0.000	0.000	0.000	0.000	0.000	0.000
351	A	1366	GLU	-1	-0.887	-0.914	142.362	0.006	0.006	0.000	0.000	0.000	0.000
352	A	1367	THR	0	-0.123	-0.059	144.823	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1007:SER)