FMO DATABASE

FMODB ID: MVVGZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4496742.407525
FMO2-HF: Nuclear repulsion	4355858.331743
FMO2-HF: Total energy	-140884.075781
FMO2-MP2: Total energy	-141300.297854

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.
-11.752	-6.895	0.103	-2.287	-2.674	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 : 0.029 / 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	0.028	0.029	3.340	-5.194	-2.004	0.028	-1.635	-1.583	0.007
4	A	1010	GLN	0	0.022	0.010	3.186	-4.951	-3.612	0.075	-0.513	-0.902	0.004
5	A	1011	ARG	1	0.941	0.973	4.007	-1.148	-0.820	0.000	-0.139	-0.189	0.000
6	A	1012	CYS	0	0.055	0.039	5.755	-0.263	-0.263	0.000	0.000	0.000	0.000
7	A	1013	ILE	0	0.041	0.015	8.045	-0.342	-0.342	0.000	0.000	0.000	0.000
8	A	1014	SER	0	-0.068	-0.035	8.042	-0.334	-0.334	0.000	0.000	0.000	0.000
9	A	1015	GLU	-1	-0.926	-0.970	9.904	0.150	0.150	0.000	0.000	0.000	0.000
10	A	1016	LEU	0	-0.009	-0.008	11.985	-0.080	-0.080	0.000	0.000	0.000	0.000
11	A	1017	LYS	1	0.927	0.966	12.580	-0.769	-0.769	0.000	0.000	0.000	0.000
12	A	1018	ASP	-1	-0.940	-0.956	14.558	0.100	0.100	0.000	0.000	0.000	0.000
13	A	1019	ILE	0	0.011	0.005	16.222	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	1020	ARG	1	0.841	0.928	16.736	-0.506	-0.506	0.000	0.000	0.000	0.000
15	A	1021	LEU	0	0.036	0.027	19.286	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	1022	GLN	0	-0.004	-0.006	20.266	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	1023	LEU	0	-0.008	-0.004	21.623	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	1024	GLU	-1	-0.858	-0.939	23.286	0.236	0.236	0.000	0.000	0.000	0.000
19	A	1025	ALA	0	-0.024	-0.002	25.130	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	1026	CYS	0	-0.041	-0.024	26.287	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	1027	GLU	-1	-0.871	-0.926	28.171	0.170	0.170	0.000	0.000	0.000	0.000
22	A	1028	THR	0	-0.001	-0.003	29.402	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	1029	ARG	1	0.920	0.956	30.060	-0.078	-0.078	0.000	0.000	0.000	0.000
24	A	1030	THR	0	-0.030	-0.016	32.373	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	1031	VAL	0	0.036	0.019	34.054	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	1032	HIS	0	0.008	-0.009	34.459	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	1033	ARG	1	0.887	0.950	33.627	-0.085	-0.085	0.000	0.000	0.000	0.000
28	A	1034	LEU	0	-0.046	-0.016	37.545	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	1035	ARG	1	0.813	0.893	37.262	-0.096	-0.096	0.000	0.000	0.000	0.000
30	A	1036	LEU	0	-0.041	0.004	42.162	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	1037	PRO	0	0.023	0.013	44.132	0.000	0.000	0.000	0.000	0.000	0.000
32	A	1038	LEU	0	-0.068	-0.034	47.340	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	1039	ASP	-1	-0.895	-0.945	49.275	0.033	0.033	0.000	0.000	0.000	0.000
34	A	1040	LYS	1	0.940	0.951	51.509	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	1041	GLU	-1	-0.860	-0.911	52.113	0.022	0.022	0.000	0.000	0.000	0.000
36	A	1042	PRO	0	0.025	0.019	51.420	0.001	0.001	0.000	0.000	0.000	0.000
37	A	1043	ALA	0	0.031	0.016	50.703	0.002	0.002	0.000	0.000	0.000	0.000
38	A	1044	ARG	1	0.878	0.922	48.620	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	1045	GLU	-1	-0.801	-0.912	47.372	0.038	0.038	0.000	0.000	0.000	0.000
40	A	1046	CYS	0	-0.003	0.011	45.989	0.004	0.004	0.000	0.000	0.000	0.000
41	A	1047	ALA	0	0.022	0.013	45.481	0.003	0.003	0.000	0.000	0.000	0.000
42	A	1048	GLN	0	-0.025	-0.006	42.606	0.000	0.000	0.000	0.000	0.000	0.000
43	A	1049	ARG	1	0.859	0.906	41.563	-0.054	-0.054	0.000	0.000	0.000	0.000
44	A	1050	ILE	0	-0.021	-0.001	40.638	0.005	0.005	0.000	0.000	0.000	0.000
45	A	1051	ALA	0	-0.002	0.006	40.328	0.004	0.004	0.000	0.000	0.000	0.000
46	A	1052	GLU	-1	-0.960	-0.985	37.831	0.048	0.048	0.000	0.000	0.000	0.000
47	A	1053	GLN	0	0.026	0.024	34.738	0.001	0.001	0.000	0.000	0.000	0.000
48	A	1054	GLN	0	-0.028	-0.025	35.795	0.004	0.004	0.000	0.000	0.000	0.000
49	A	1055	LYS	1	0.938	0.972	33.385	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	1056	ALA	0	0.007	0.002	31.991	0.003	0.003	0.000	0.000	0.000	0.000
51	A	1057	GLN	0	0.003	-0.001	30.985	0.013	0.013	0.000	0.000	0.000	0.000
52	A	1058	ALA	0	-0.016	-0.009	30.851	0.009	0.009	0.000	0.000	0.000	0.000
53	A	1059	GLU	-1	-0.950	-0.972	27.022	0.092	0.092	0.000	0.000	0.000	0.000
54	A	1060	VAL	0	0.024	0.007	26.416	0.012	0.012	0.000	0.000	0.000	0.000
55	A	1061	GLU	-1	-0.878	-0.945	25.911	0.174	0.174	0.000	0.000	0.000	0.000
56	A	1062	GLY	0	-0.086	-0.046	25.325	0.010	0.010	0.000	0.000	0.000	0.000
57	A	1063	LEU	0	0.015	0.001	21.403	0.013	0.013	0.000	0.000	0.000	0.000
58	A	1064	GLY	0	0.039	0.013	21.317	0.036	0.036	0.000	0.000	0.000	0.000
59	A	1065	LYS	1	0.916	0.957	22.057	-0.087	-0.087	0.000	0.000	0.000	0.000
60	A	1066	GLY	0	-0.034	-0.018	18.315	0.014	0.014	0.000	0.000	0.000	0.000
61	A	1067	VAL	0	0.048	0.023	17.024	0.056	0.056	0.000	0.000	0.000	0.000
62	A	1068	ALA	0	0.009	0.011	17.594	0.066	0.066	0.000	0.000	0.000	0.000
63	A	1069	ARG	1	0.933	0.978	14.025	-0.216	-0.216	0.000	0.000	0.000	0.000
64	A	1070	LEU	0	-0.003	-0.009	11.753	0.073	0.073	0.000	0.000	0.000	0.000
65	A	1071	SER	0	0.042	0.022	13.205	0.194	0.194	0.000	0.000	0.000	0.000
66	A	1072	ALA	0	0.040	0.021	15.019	0.072	0.072	0.000	0.000	0.000	0.000
67	A	1073	GLU	-1	-1.028	-1.023	10.166	0.733	0.733	0.000	0.000	0.000	0.000
68	A	1074	ALA	0	0.103	0.034	10.263	0.338	0.338	0.000	0.000	0.000	0.000
69	A	1075	GLU	-1	-0.899	-0.949	11.154	0.982	0.982	0.000	0.000	0.000	0.000
70	A	1076	LYS	1	0.885	0.950	11.060	-0.615	-0.615	0.000	0.000	0.000	0.000
71	A	1077	VAL	0	-0.077	-0.045	6.256	0.166	0.166	0.000	0.000	0.000	0.000
72	A	1078	LEU	0	-0.039	-0.034	8.762	0.049	0.049	0.000	0.000	0.000	0.000
73	A	1079	ALA	0	0.012	0.027	11.343	-0.126	-0.126	0.000	0.000	0.000	0.000
74	A	1080	LEU	0	-0.063	-0.021	7.304	-0.112	-0.112	0.000	0.000	0.000	0.000
75	A	1081	PRO	0	0.005	-0.011	11.268	0.023	0.023	0.000	0.000	0.000	0.000
76	A	1082	GLU	-1	-0.908	-0.942	13.554	0.643	0.643	0.000	0.000	0.000	0.000
77	A	1083	PRO	0	-0.005	0.003	9.361	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	1084	SER	0	-0.036	-0.017	7.919	0.120	0.120	0.000	0.000	0.000	0.000
79	A	1085	PRO	0	0.042	0.003	9.412	0.020	0.020	0.000	0.000	0.000	0.000
80	A	1086	ALA	0	-0.007	-0.002	7.598	-0.064	-0.064	0.000	0.000	0.000	0.000
81	A	1087	ALA	0	0.025	0.016	9.606	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	1088	PRO	0	0.018	-0.001	11.457	-0.086	-0.086	0.000	0.000	0.000	0.000
83	A	1089	THR	0	0.028	0.013	11.498	-0.140	-0.140	0.000	0.000	0.000	0.000
84	A	1090	LEU	0	-0.015	-0.009	8.555	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	1091	ARG	1	1.003	0.998	11.746	-1.030	-1.030	0.000	0.000	0.000	0.000
86	A	1092	SER	0	0.037	0.032	15.098	-0.123	-0.123	0.000	0.000	0.000	0.000
87	A	1093	GLU	-1	-0.873	-0.952	13.549	0.576	0.576	0.000	0.000	0.000	0.000
88	A	1094	LEU	0	-0.014	-0.002	14.677	-0.074	-0.074	0.000	0.000	0.000	0.000
89	A	1095	GLU	-1	-0.899	-0.956	16.299	0.447	0.447	0.000	0.000	0.000	0.000
90	A	1096	LEU	0	-0.017	-0.002	18.713	-0.070	-0.070	0.000	0.000	0.000	0.000
91	A	1097	THR	0	-0.052	-0.028	17.278	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	1098	LEU	0	-0.010	-0.008	19.519	-0.055	-0.055	0.000	0.000	0.000	0.000
93	A	1099	GLY	0	0.031	0.020	21.860	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	1100	LYS	1	0.854	0.929	23.057	-0.255	-0.255	0.000	0.000	0.000	0.000
95	A	1101	LEU	0	0.001	-0.004	22.627	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	1102	GLU	-1	-0.957	-0.976	24.964	0.183	0.183	0.000	0.000	0.000	0.000
97	A	1103	GLN	0	0.076	0.032	27.862	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	1104	VAL	0	0.014	0.002	27.143	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	1105	ARG	1	0.893	0.949	25.529	-0.224	-0.224	0.000	0.000	0.000	0.000
100	A	1106	SER	0	0.011	0.015	30.479	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	1107	LEU	0	0.024	0.007	32.926	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	1108	SER	0	-0.035	-0.036	31.779	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	1109	ALA	0	0.012	0.010	34.399	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	1110	ILE	0	0.007	0.014	36.445	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	1111	TYR	0	0.055	0.028	37.699	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	1112	LEU	0	-0.032	-0.023	37.897	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	1113	GLU	-1	-0.858	-0.920	40.069	0.083	0.083	0.000	0.000	0.000	0.000
108	A	1114	LYS	1	0.946	0.976	42.351	-0.076	-0.076	0.000	0.000	0.000	0.000
109	A	1115	LEU	0	-0.040	-0.017	41.070	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	1116	LYS	1	0.939	0.963	41.241	-0.074	-0.074	0.000	0.000	0.000	0.000
111	A	1117	THR	0	0.010	0.006	46.201	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	1118	ILE	0	0.062	0.028	47.976	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	1119	SER	0	-0.046	-0.023	48.365	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	1120	LEU	0	-0.020	-0.007	50.264	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	1121	VAL	0	0.084	0.058	52.661	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	1122	ILE	0	-0.035	-0.009	50.817	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	1123	ARG	1	0.911	0.950	53.811	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	1124	GLY	0	0.065	0.030	56.267	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	1125	THR	0	-0.037	-0.029	57.663	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	1126	GLN	0	-0.005	-0.004	56.625	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	1127	GLY	0	-0.011	0.004	60.482	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	1128	ALA	0	0.040	0.008	62.383	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	1129	GLU	-1	-0.852	-0.923	61.959	0.029	0.029	0.000	0.000	0.000	0.000
124	A	1130	GLU	-1	-0.893	-0.943	64.556	0.021	0.021	0.000	0.000	0.000	0.000
125	A	1131	VAL	0	-0.047	-0.015	66.583	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	1132	LEU	0	-0.030	-0.025	67.104	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	1133	ARG	1	0.931	0.977	69.073	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	1134	ALA	0	-0.036	-0.012	71.080	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	1135	HIS	0	-0.018	-0.030	72.771	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	1136	GLU	-1	-0.816	-0.928	72.145	0.024	0.024	0.000	0.000	0.000	0.000
131	A	1137	GLU	-1	-0.909	-0.950	74.567	0.018	0.018	0.000	0.000	0.000	0.000
132	A	1138	GLN	0	-0.030	-0.008	77.094	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1139	LEU	0	-0.062	-0.019	77.607	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	1140	LYS	1	0.850	0.929	75.667	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	1141	GLU	-1	-0.964	-0.970	80.871	0.014	0.014	0.000	0.000	0.000	0.000
136	A	1142	ALA	0	-0.039	-0.011	82.674	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	1143	GLN	0	-0.039	-0.040	85.119	0.000	0.000	0.000	0.000	0.000	0.000
138	A	1144	ALA	0	-0.040	-0.010	87.779	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1145	VAL	0	0.032	0.018	90.929	0.000	0.000	0.000	0.000	0.000	0.000
140	A	1146	PRO	0	-0.044	-0.021	92.450	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1147	ALA	0	0.034	0.029	95.179	0.000	0.000	0.000	0.000	0.000	0.000
142	A	1148	THR	0	-0.020	-0.029	98.453	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1149	LEU	0	0.034	0.000	98.198	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1150	PRO	0	0.012	-0.004	97.618	0.000	0.000	0.000	0.000	0.000	0.000
145	A	1151	GLU	-1	-0.814	-0.898	95.065	0.012	0.012	0.000	0.000	0.000	0.000
146	A	1152	LEU	0	-0.002	0.011	93.558	0.000	0.000	0.000	0.000	0.000	0.000
147	A	1153	GLU	-1	-0.890	-0.960	92.694	0.015	0.015	0.000	0.000	0.000	0.000
148	A	1154	ALA	0	-0.002	0.010	91.094	0.000	0.000	0.000	0.000	0.000	0.000
149	A	1155	THR	0	0.010	0.006	88.592	0.000	0.000	0.000	0.000	0.000	0.000
150	A	1156	LYS	1	0.918	0.961	87.723	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	1157	ALA	0	-0.006	0.008	87.145	0.001	0.001	0.000	0.000	0.000	0.000
152	A	1158	SER	0	-0.032	-0.013	84.293	0.001	0.001	0.000	0.000	0.000	0.000
153	A	1159	LEU	0	0.047	0.017	83.009	0.001	0.001	0.000	0.000	0.000	0.000
154	A	1160	LYS	1	0.992	1.005	82.549	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	1161	LYS	1	0.927	0.963	79.211	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	1162	LEU	0	0.003	0.016	77.272	0.001	0.001	0.000	0.000	0.000	0.000
157	A	1163	ARG	1	0.949	0.971	77.736	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	1164	ALA	0	0.013	0.006	77.667	0.001	0.001	0.000	0.000	0.000	0.000
159	A	1165	GLN	0	-0.062	-0.036	74.680	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1166	ALA	0	0.056	0.013	73.374	0.001	0.001	0.000	0.000	0.000	0.000
161	A	1167	GLU	-1	-0.924	-0.958	72.650	0.025	0.025	0.000	0.000	0.000	0.000
162	A	1168	ALA	0	-0.022	-0.007	71.882	0.001	0.001	0.000	0.000	0.000	0.000
163	A	1169	GLN	0	-0.079	-0.043	68.746	0.001	0.001	0.000	0.000	0.000	0.000
164	A	1170	GLN	0	0.017	0.013	67.773	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1171	PRO	0	0.053	0.019	65.258	0.001	0.001	0.000	0.000	0.000	0.000
166	A	1172	THR	0	-0.003	0.008	63.264	0.002	0.002	0.000	0.000	0.000	0.000
167	A	1173	PHE	0	-0.005	-0.010	62.723	0.001	0.001	0.000	0.000	0.000	0.000
168	A	1174	ASP	-1	-0.940	-0.969	63.137	0.038	0.038	0.000	0.000	0.000	0.000
169	A	1175	ALA	0	0.000	0.003	59.377	0.002	0.002	0.000	0.000	0.000	0.000
170	A	1176	LEU	0	0.037	0.015	58.170	0.002	0.002	0.000	0.000	0.000	0.000
171	A	1177	ARG	1	0.890	0.956	58.370	-0.039	-0.039	0.000	0.000	0.000	0.000
172	A	1178	ASP	-1	-0.896	-0.955	56.985	0.050	0.050	0.000	0.000	0.000	0.000
173	A	1179	GLU	-1	-0.948	-0.984	54.385	0.046	0.046	0.000	0.000	0.000	0.000
174	A	1180	LEU	0	-0.031	-0.014	53.481	0.002	0.002	0.000	0.000	0.000	0.000
175	A	1181	ARG	1	0.900	0.958	53.726	-0.049	-0.049	0.000	0.000	0.000	0.000
176	A	1182	GLY	0	0.009	0.001	51.447	0.003	0.003	0.000	0.000	0.000	0.000
177	A	1183	ALA	0	0.003	-0.003	49.269	0.004	0.004	0.000	0.000	0.000	0.000
178	A	1184	GLN	0	-0.016	-0.013	49.004	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1185	GLU	-1	-0.815	-0.879	47.179	0.087	0.087	0.000	0.000	0.000	0.000
180	A	1186	VAL	0	0.006	0.002	43.760	0.005	0.005	0.000	0.000	0.000	0.000
181	A	1187	GLY	0	-0.014	-0.006	44.456	0.005	0.005	0.000	0.000	0.000	0.000
182	A	1188	GLU	-1	-0.924	-0.958	45.137	0.077	0.077	0.000	0.000	0.000	0.000
183	A	1189	ARG	1	0.752	0.858	41.370	-0.087	-0.087	0.000	0.000	0.000	0.000
184	A	1190	LEU	0	-0.037	-0.015	39.821	0.007	0.007	0.000	0.000	0.000	0.000
185	A	1191	GLN	0	0.005	0.007	40.642	0.001	0.001	0.000	0.000	0.000	0.000
186	A	1192	GLN	0	-0.058	-0.036	42.019	0.000	0.000	0.000	0.000	0.000	0.000
187	A	1193	ARG	1	0.892	0.935	37.587	-0.115	-0.115	0.000	0.000	0.000	0.000
188	A	1194	HIS	0	-0.020	-0.007	33.899	0.011	0.011	0.000	0.000	0.000	0.000
189	A	1195	GLY	0	0.001	0.020	37.547	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1196	GLU	-1	-0.848	-0.909	38.214	0.095	0.095	0.000	0.000	0.000	0.000
191	A	1197	ARG	1	0.994	0.993	41.223	-0.067	-0.067	0.000	0.000	0.000	0.000
192	A	1198	ASP	-1	-0.781	-0.921	44.445	0.067	0.067	0.000	0.000	0.000	0.000
193	A	1199	VAL	0	-0.085	-0.044	45.077	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	1200	GLU	-1	-0.820	-0.909	47.650	0.048	0.048	0.000	0.000	0.000	0.000
195	A	1201	VAL	0	0.009	0.004	49.464	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	1202	GLU	-1	-0.871	-0.948	51.594	0.052	0.052	0.000	0.000	0.000	0.000
197	A	1203	ARG	1	0.848	0.949	52.673	-0.042	-0.042	0.000	0.000	0.000	0.000
198	A	1204	TRP	0	-0.024	-0.033	51.852	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	1205	ARG	1	0.917	0.970	54.861	-0.054	-0.054	0.000	0.000	0.000	0.000
200	A	1206	GLU	-1	-0.816	-0.874	57.777	0.037	0.037	0.000	0.000	0.000	0.000
201	A	1207	ARG	1	0.817	0.910	57.838	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	1208	VAL	0	-0.001	-0.018	58.153	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	1209	ALA	0	-0.026	-0.018	61.056	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1210	GLN	0	-0.013	-0.029	63.471	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	1211	LEU	0	-0.047	-0.015	62.136	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1212	LEU	0	-0.018	-0.015	63.438	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	1213	GLU	-1	-0.937	-0.959	67.025	0.031	0.031	0.000	0.000	0.000	0.000
208	A	1214	ARG	1	0.899	0.951	66.453	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	1215	TRP	0	-0.017	0.005	69.190	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	1216	GLN	0	0.026	0.003	71.115	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	1217	ALA	0	0.027	0.021	73.248	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	1218	VAL	0	0.007	0.012	73.698	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	1219	LEU	0	-0.016	-0.014	72.978	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	1220	ALA	0	-0.005	0.000	76.887	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	1221	GLN	0	0.007	0.010	78.849	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	1222	THR	0	-0.012	-0.016	79.166	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	1223	ASP	-1	-0.977	-0.981	81.326	0.022	0.022	0.000	0.000	0.000	0.000
218	A	1224	VAL	0	0.026	0.008	83.130	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1225	ARG	1	0.871	0.928	82.341	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	1226	GLN	0	-0.008	-0.022	83.912	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	1227	ARG	1	0.970	0.981	87.402	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	1228	GLU	-1	-0.910	-0.948	88.385	0.018	0.018	0.000	0.000	0.000	0.000
223	A	1229	LEU	0	0.006	0.010	89.305	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	1230	GLU	-1	-0.945	-0.965	90.206	0.018	0.018	0.000	0.000	0.000	0.000
225	A	1231	GLN	0	-0.012	0.007	93.637	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1232	LEU	0	0.051	0.033	94.363	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1233	GLY	0	-0.013	-0.040	95.972	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1234	ARG	1	0.848	0.902	94.785	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	1235	GLN	0	0.030	0.016	99.241	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	1236	LEU	0	-0.010	0.008	99.858	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1237	ARG	1	0.835	0.916	97.875	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	1238	TYR	0	0.030	0.014	103.559	0.000	0.000	0.000	0.000	0.000	0.000
233	A	1239	TYR	0	-0.040	-0.051	105.185	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1240	ARG	1	0.880	0.948	105.012	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	1241	GLU	-1	-0.917	-0.949	107.616	0.012	0.012	0.000	0.000	0.000	0.000
236	A	1242	SER	0	-0.074	-0.040	110.006	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1243	ALA	0	0.041	-0.013	110.069	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1244	ASP	-1	-0.884	-0.932	109.923	0.010	0.010	0.000	0.000	0.000	0.000
239	A	1245	PRO	0	-0.043	-0.028	112.904	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1246	LEU	0	0.003	0.012	115.451	0.000	0.000	0.000	0.000	0.000	0.000
241	A	1247	GLY	0	0.046	0.015	115.464	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1248	ALA	0	-0.033	-0.017	116.561	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1249	TRP	0	-0.019	-0.010	118.477	0.000	0.000	0.000	0.000	0.000	0.000
244	A	1250	LEU	0	0.039	0.021	118.267	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1251	GLN	0	0.041	0.042	119.956	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1252	ASP	-1	-0.873	-0.913	121.965	0.008	0.008	0.000	0.000	0.000	0.000
247	A	1253	ALA	0	0.010	0.000	124.495	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1254	ARG	1	0.943	0.962	119.992	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	1255	ARG	1	0.847	0.914	124.384	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	1256	ARG	1	0.886	0.935	126.794	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	1257	GLN	0	0.027	0.015	129.528	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1258	GLU	-1	-0.875	-0.927	129.046	0.007	0.007	0.000	0.000	0.000	0.000
253	A	1259	GLN	0	-0.056	-0.032	131.600	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1260	ILE	0	-0.108	-0.060	133.773	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1261	GLN	0	-0.020	-0.013	132.852	0.000	0.000	0.000	0.000	0.000	0.000
256	A	1262	ALA	0	0.023	0.016	135.207	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1263	MET	0	-0.068	-0.024	137.055	0.000	0.000	0.000	0.000	0.000	0.000
258	A	1264	PRO	0	-0.030	0.035	139.542	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1265	LEU	0	-0.027	-0.047	141.361	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1266	ALA	0	-0.001	-0.022	145.245	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1267	ASP	-1	-0.809	-0.882	148.844	0.005	0.005	0.000	0.000	0.000	0.000
262	A	1268	SER	0	-0.008	-0.007	150.177	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1269	GLN	0	0.001	-0.020	149.752	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1270	ALA	0	0.006	-0.005	146.702	0.000	0.000	0.000	0.000	0.000	0.000
265	A	1271	VAL	0	0.001	-0.001	145.710	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1272	ARG	1	0.908	0.952	145.179	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	1273	GLU	-1	-0.762	-0.837	143.446	0.007	0.007	0.000	0.000	0.000	0.000
268	A	1274	GLN	0	0.010	0.038	141.239	0.000	0.000	0.000	0.000	0.000	0.000
269	A	1275	LEU	0	0.033	0.013	140.213	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1276	ARG	1	0.785	0.865	139.818	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	1277	GLN	0	-0.066	-0.060	137.296	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1278	GLU	-1	-0.733	-0.884	135.103	0.007	0.007	0.000	0.000	0.000	0.000
273	A	1279	GLN	0	-0.017	-0.021	135.282	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1280	ALA	0	-0.019	-0.007	135.733	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1281	LEU	0	-0.020	-0.009	129.654	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1282	LEU	0	0.031	0.007	130.487	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1283	GLU	-1	-0.803	-0.862	130.570	0.009	0.009	0.000	0.000	0.000	0.000
278	A	1284	GLU	-1	-0.855	-0.932	126.352	0.009	0.009	0.000	0.000	0.000	0.000
279	A	1285	ILE	0	0.008	-0.011	125.566	0.000	0.000	0.000	0.000	0.000	0.000
280	A	1286	GLU	-1	-0.891	-0.876	125.357	0.009	0.009	0.000	0.000	0.000	0.000
281	A	1287	ARG	1	0.771	0.870	125.399	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	1288	HIS	1	0.820	0.918	120.883	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	1289	GLY	0	0.041	0.027	120.850	0.000	0.000	0.000	0.000	0.000	0.000
284	A	1290	GLU	-1	-0.848	-0.918	116.990	0.012	0.012	0.000	0.000	0.000	0.000
285	A	1291	LYS	1	0.857	0.918	114.323	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	1292	VAL	0	0.013	0.008	116.033	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1293	GLU	-1	-0.809	-0.889	113.518	0.012	0.012	0.000	0.000	0.000	0.000
288	A	1294	GLU	-1	-0.868	-0.933	112.790	0.012	0.012	0.000	0.000	0.000	0.000
289	A	1295	CYS	0	-0.065	-0.003	111.534	0.000	0.000	0.000	0.000	0.000	0.000
290	A	1296	GLN	0	0.042	0.016	110.316	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1297	ARG	1	0.829	0.905	109.147	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	1298	PHE	0	0.028	0.000	106.946	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1299	ALA	0	0.049	0.019	105.543	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1300	LYS	1	0.833	0.916	104.730	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	1301	GLN	0	-0.015	-0.003	102.611	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1302	TYR	0	0.009	0.005	99.366	0.000	0.000	0.000	0.000	0.000	0.000
297	A	1303	ILE	0	-0.011	-0.018	99.998	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1304	ASN	0	-0.044	-0.022	97.372	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1305	ALA	0	0.025	0.027	96.410	0.000	0.000	0.000	0.000	0.000	0.000
300	A	1306	ILE	0	-0.070	-0.016	95.193	0.000	0.000	0.000	0.000	0.000	0.000
301	A	1307	LYS	1	0.858	0.929	94.917	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	1308	ASP	-1	-0.858	-0.930	92.800	0.017	0.017	0.000	0.000	0.000	0.000
303	A	1309	TYR	0	-0.006	-0.024	88.748	0.001	0.001	0.000	0.000	0.000	0.000
304	A	1310	GLU	-1	-0.852	-0.944	89.718	0.014	0.014	0.000	0.000	0.000	0.000
305	A	1311	LEU	0	0.016	0.008	88.792	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1312	GLN	0	0.010	0.020	84.405	0.001	0.001	0.000	0.000	0.000	0.000
307	A	1313	LEU	0	-0.015	-0.010	85.070	0.001	0.001	0.000	0.000	0.000	0.000
308	A	1314	VAL	0	-0.041	-0.021	84.267	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1315	THR	0	-0.026	-0.014	82.547	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1316	TYR	0	0.031	0.011	76.079	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1317	LYS	1	0.934	0.967	79.382	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	1318	ALA	0	-0.008	-0.004	79.500	0.000	0.000	0.000	0.000	0.000	0.000
313	A	1319	GLN	0	-0.069	-0.039	77.085	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1320	LEU	0	-0.020	0.002	73.897	0.001	0.001	0.000	0.000	0.000	0.000
315	A	1321	GLU	-1	-0.929	-0.939	74.170	0.019	0.019	0.000	0.000	0.000	0.000
316	A	1331	LYS	1	0.964	0.981	89.999	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	1332	VAL	0	-0.016	-0.003	90.688	0.000	0.000	0.000	0.000	0.000	0.000
318	A	1333	GLN	0	-0.011	-0.018	93.187	0.000	0.000	0.000	0.000	0.000	0.000
319	A	1334	SER	0	-0.064	-0.049	95.061	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1335	GLY	0	0.088	0.052	96.241	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1336	SER	0	-0.009	-0.024	97.624	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1337	GLU	-1	-0.773	-0.878	99.530	0.012	0.012	0.000	0.000	0.000	0.000
323	A	1338	SER	0	-0.009	-0.001	101.568	0.000	0.000	0.000	0.000	0.000	0.000
324	A	1339	VAL	0	0.018	0.007	102.034	0.000	0.000	0.000	0.000	0.000	0.000
325	A	1340	ILE	0	-0.040	-0.029	102.936	0.000	0.000	0.000	0.000	0.000	0.000
326	A	1341	GLN	0	-0.021	-0.006	106.131	0.000	0.000	0.000	0.000	0.000	0.000
327	A	1342	GLU	-1	-0.816	-0.872	106.882	0.011	0.011	0.000	0.000	0.000	0.000
328	A	1343	TYR	0	-0.004	-0.008	106.307	0.000	0.000	0.000	0.000	0.000	0.000
329	A	1344	VAL	0	-0.014	0.002	110.236	0.000	0.000	0.000	0.000	0.000	0.000
330	A	1345	ASP	-1	-0.829	-0.897	112.503	0.009	0.009	0.000	0.000	0.000	0.000
331	A	1346	LEU	0	-0.047	-0.013	112.766	0.000	0.000	0.000	0.000	0.000	0.000
332	A	1347	ARG	1	0.883	0.928	114.963	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	1348	THR	0	-0.004	-0.007	115.989	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1349	HIS	0	-0.006	-0.023	116.939	0.000	0.000	0.000	0.000	0.000	0.000
335	A	1350	TYR	0	-0.085	-0.099	119.826	0.000	0.000	0.000	0.000	0.000	0.000
336	A	1351	SER	0	-0.057	-0.024	121.059	0.000	0.000	0.000	0.000	0.000	0.000
337	A	1352	GLU	-1	-0.900	-0.949	122.556	0.008	0.008	0.000	0.000	0.000	0.000
338	A	1353	LEU	0	-0.045	-0.028	124.139	0.000	0.000	0.000	0.000	0.000	0.000
339	A	1354	THR	0	-0.004	-0.010	125.160	0.000	0.000	0.000	0.000	0.000	0.000
340	A	1355	THR	0	-0.032	-0.014	126.500	0.000	0.000	0.000	0.000	0.000	0.000
341	A	1356	LEU	0	-0.006	0.010	128.649	0.000	0.000	0.000	0.000	0.000	0.000
342	A	1357	THR	0	0.039	-0.014	130.328	0.000	0.000	0.000	0.000	0.000	0.000
343	A	1358	SER	0	-0.059	-0.017	131.565	0.000	0.000	0.000	0.000	0.000	0.000
344	A	1359	GLN	0	-0.027	-0.028	131.373	0.000	0.000	0.000	0.000	0.000	0.000
345	A	1360	TYR	0	-0.024	-0.011	134.823	0.000	0.000	0.000	0.000	0.000	0.000
346	A	1361	ILE	0	0.037	0.025	135.291	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1362	LYS	1	0.887	0.975	137.520	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	1363	PHE	0	-0.014	-0.002	139.191	0.000	0.000	0.000	0.000	0.000	0.000
349	A	1364	ILE	0	-0.022	-0.005	140.279	0.000	0.000	0.000	0.000	0.000	0.000
350	A	1365	SER	0	-0.097	-0.063	141.518	0.000	0.000	0.000	0.000	0.000	0.000
351	A	1366	GLU	-1	-0.936	-0.960	142.185	0.006	0.006	0.000	0.000	0.000	0.000
352	A	1367	THR	0	-0.106	-0.053	144.843	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)