FMO DATABASE

FMODB ID: 2JJ6R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4510407.94855
FMO2-HF: Nuclear repulsion	4369521.297634
FMO2-HF: Total energy	-140886.650916
FMO2-MP2: Total energy	-141302.659432

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.
-11.303	-6.519	0.284	-2.219	-2.85	0.012

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 : 0.054 / q_NPA : 0.024

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	0.017	0.027	3.035	-5.873	-2.680	0.198	-1.613	-1.778	0.010
4	A	1010	GLN	0	0.047	0.021	3.043	-4.703	-3.472	0.087	-0.423	-0.895	0.002
5	A	1011	ARG	1	0.855	0.927	4.122	-0.670	-0.310	-0.001	-0.183	-0.177	0.000
6	A	1012	CYS	0	0.017	0.024	6.044	-0.195	-0.195	0.000	0.000	0.000	0.000
7	A	1013	ILE	0	0.041	0.009	7.568	-0.306	-0.306	0.000	0.000	0.000	0.000
8	A	1014	SER	0	-0.061	-0.046	7.690	-0.301	-0.301	0.000	0.000	0.000	0.000
9	A	1015	GLU	-1	-0.773	-0.869	10.199	0.098	0.098	0.000	0.000	0.000	0.000
10	A	1016	LEU	0	-0.016	-0.003	11.977	-0.059	-0.059	0.000	0.000	0.000	0.000
11	A	1017	LYS	1	0.860	0.921	12.287	-0.612	-0.612	0.000	0.000	0.000	0.000
12	A	1018	ASP	-1	-0.877	-0.915	14.557	0.085	0.085	0.000	0.000	0.000	0.000
13	A	1019	ILE	0	0.016	0.001	16.181	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	1020	ARG	1	0.828	0.902	16.862	-0.436	-0.436	0.000	0.000	0.000	0.000
15	A	1021	LEU	0	0.053	0.040	19.222	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	1022	GLN	0	-0.088	-0.058	19.316	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	1023	LEU	0	-0.012	-0.007	21.603	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	1024	GLU	-1	-0.820	-0.929	22.652	0.224	0.224	0.000	0.000	0.000	0.000
19	A	1025	ALA	0	-0.002	0.019	25.031	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	1026	CYS	0	-0.081	-0.054	26.593	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	1027	GLU	-1	-0.836	-0.884	28.092	0.166	0.166	0.000	0.000	0.000	0.000
22	A	1028	THR	0	-0.006	-0.009	28.915	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	1029	ARG	1	0.804	0.887	28.828	-0.082	-0.082	0.000	0.000	0.000	0.000
24	A	1030	THR	0	-0.034	-0.033	32.072	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	1031	VAL	0	0.034	0.017	33.677	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	1032	HIS	0	0.008	-0.008	34.186	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	1033	ARG	1	0.842	0.918	33.716	-0.082	-0.082	0.000	0.000	0.000	0.000
28	A	1034	LEU	0	-0.045	-0.020	37.230	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	1035	ARG	1	0.808	0.863	37.041	-0.087	-0.087	0.000	0.000	0.000	0.000
30	A	1036	LEU	0	-0.006	0.019	41.841	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	1037	PRO	0	0.045	0.026	43.904	0.001	0.001	0.000	0.000	0.000	0.000
32	A	1038	LEU	0	-0.085	-0.035	46.911	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	1039	ASP	-1	-0.820	-0.891	49.037	0.029	0.029	0.000	0.000	0.000	0.000
34	A	1040	LYS	1	0.847	0.897	51.220	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	1041	GLU	-1	-0.828	-0.868	52.007	0.023	0.023	0.000	0.000	0.000	0.000
36	A	1042	PRO	0	0.051	0.023	51.043	0.001	0.001	0.000	0.000	0.000	0.000
37	A	1043	ALA	0	0.038	0.020	50.487	0.002	0.002	0.000	0.000	0.000	0.000
38	A	1044	ARG	1	0.818	0.881	47.859	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	1045	GLU	-1	-0.765	-0.882	47.323	0.038	0.038	0.000	0.000	0.000	0.000
40	A	1046	CYS	0	0.013	0.014	45.906	0.004	0.004	0.000	0.000	0.000	0.000
41	A	1047	ALA	0	-0.010	0.002	45.445	0.003	0.003	0.000	0.000	0.000	0.000
42	A	1048	GLN	0	-0.058	-0.036	42.807	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	1049	ARG	1	0.863	0.911	41.564	-0.053	-0.053	0.000	0.000	0.000	0.000
44	A	1050	ILE	0	0.001	0.003	40.666	0.006	0.006	0.000	0.000	0.000	0.000
45	A	1051	ALA	0	-0.019	-0.004	40.334	0.004	0.004	0.000	0.000	0.000	0.000
46	A	1052	GLU	-1	-0.892	-0.948	37.767	0.050	0.050	0.000	0.000	0.000	0.000
47	A	1053	GLN	0	0.027	0.033	35.076	0.001	0.001	0.000	0.000	0.000	0.000
48	A	1054	GLN	0	0.032	0.008	35.730	0.008	0.008	0.000	0.000	0.000	0.000
49	A	1055	LYS	1	0.950	0.980	32.999	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	1056	ALA	0	0.017	0.008	31.851	0.004	0.004	0.000	0.000	0.000	0.000
51	A	1057	GLN	0	0.019	0.007	30.914	0.007	0.007	0.000	0.000	0.000	0.000
52	A	1058	ALA	0	-0.017	-0.015	30.652	0.011	0.011	0.000	0.000	0.000	0.000
53	A	1059	GLU	-1	-0.838	-0.897	27.326	0.090	0.090	0.000	0.000	0.000	0.000
54	A	1060	VAL	0	0.032	0.014	26.451	0.013	0.013	0.000	0.000	0.000	0.000
55	A	1061	GLU	-1	-0.804	-0.879	25.909	0.202	0.202	0.000	0.000	0.000	0.000
56	A	1062	GLY	0	-0.027	-0.007	25.425	0.008	0.008	0.000	0.000	0.000	0.000
57	A	1063	LEU	0	0.015	-0.001	21.465	0.017	0.017	0.000	0.000	0.000	0.000
58	A	1064	GLY	0	0.054	0.008	21.170	0.034	0.034	0.000	0.000	0.000	0.000
59	A	1065	LYS	1	0.815	0.904	21.870	-0.132	-0.132	0.000	0.000	0.000	0.000
60	A	1066	GLY	0	0.020	0.018	18.264	0.025	0.025	0.000	0.000	0.000	0.000
61	A	1067	VAL	0	0.024	0.010	16.950	0.065	0.065	0.000	0.000	0.000	0.000
62	A	1068	ALA	0	0.003	0.010	17.538	0.070	0.070	0.000	0.000	0.000	0.000
63	A	1069	ARG	1	0.758	0.864	11.370	-0.392	-0.392	0.000	0.000	0.000	0.000
64	A	1070	LEU	0	0.014	-0.002	11.791	0.107	0.107	0.000	0.000	0.000	0.000
65	A	1071	SER	0	0.076	0.029	13.272	0.160	0.160	0.000	0.000	0.000	0.000
66	A	1072	ALA	0	-0.011	-0.002	14.899	0.073	0.073	0.000	0.000	0.000	0.000
67	A	1073	GLU	-1	-0.838	-0.899	9.485	1.058	1.058	0.000	0.000	0.000	0.000
68	A	1074	ALA	0	0.065	0.030	10.197	0.348	0.348	0.000	0.000	0.000	0.000
69	A	1075	GLU	-1	-0.743	-0.838	10.782	1.076	1.076	0.000	0.000	0.000	0.000
70	A	1076	LYS	1	0.852	0.917	10.882	-0.730	-0.730	0.000	0.000	0.000	0.000
71	A	1077	VAL	0	-0.087	-0.046	5.873	0.272	0.272	0.000	0.000	0.000	0.000
72	A	1078	LEU	0	-0.040	-0.034	8.365	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	1079	ALA	0	0.019	0.031	11.272	-0.137	-0.137	0.000	0.000	0.000	0.000
74	A	1080	LEU	0	-0.063	-0.020	7.111	-0.091	-0.091	0.000	0.000	0.000	0.000
75	A	1081	PRO	0	0.011	-0.002	11.186	0.007	0.007	0.000	0.000	0.000	0.000
76	A	1082	GLU	-1	-0.909	-0.950	13.172	0.626	0.626	0.000	0.000	0.000	0.000
77	A	1083	PRO	0	-0.013	0.006	8.983	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	1084	SER	0	-0.024	-0.022	7.428	0.054	0.054	0.000	0.000	0.000	0.000
79	A	1085	PRO	0	0.051	0.012	9.327	0.010	0.010	0.000	0.000	0.000	0.000
80	A	1086	ALA	0	-0.007	0.002	7.381	-0.069	-0.069	0.000	0.000	0.000	0.000
81	A	1087	ALA	0	0.025	0.013	9.440	0.035	0.035	0.000	0.000	0.000	0.000
82	A	1088	PRO	0	0.030	0.008	11.141	-0.086	-0.086	0.000	0.000	0.000	0.000
83	A	1089	THR	0	0.014	0.009	11.086	-0.115	-0.115	0.000	0.000	0.000	0.000
84	A	1090	LEU	0	-0.020	-0.013	8.138	-0.052	-0.052	0.000	0.000	0.000	0.000
85	A	1091	ARG	1	0.857	0.885	11.379	-0.993	-0.993	0.000	0.000	0.000	0.000
86	A	1092	SER	0	0.031	0.022	14.803	-0.113	-0.113	0.000	0.000	0.000	0.000
87	A	1093	GLU	-1	-0.789	-0.876	13.220	0.467	0.467	0.000	0.000	0.000	0.000
88	A	1094	LEU	0	-0.015	0.016	14.441	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	1095	GLU	-1	-0.881	-0.944	16.117	0.415	0.415	0.000	0.000	0.000	0.000
90	A	1096	LEU	0	-0.018	-0.004	18.500	-0.062	-0.062	0.000	0.000	0.000	0.000
91	A	1097	THR	0	-0.045	-0.040	17.167	-0.067	-0.067	0.000	0.000	0.000	0.000
92	A	1098	LEU	0	-0.029	-0.017	19.236	-0.048	-0.048	0.000	0.000	0.000	0.000
93	A	1099	GLY	0	0.029	0.014	21.668	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	1100	LYS	1	0.807	0.883	22.772	-0.236	-0.236	0.000	0.000	0.000	0.000
95	A	1101	LEU	0	-0.004	0.003	22.466	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	1102	GLU	-1	-0.936	-0.970	24.865	0.174	0.174	0.000	0.000	0.000	0.000
97	A	1103	GLN	0	0.107	0.062	27.935	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	1104	VAL	0	0.022	0.010	26.589	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	1105	ARG	1	0.838	0.905	25.787	-0.231	-0.231	0.000	0.000	0.000	0.000
100	A	1106	SER	0	-0.007	0.011	30.493	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	1107	LEU	0	0.012	0.011	32.704	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	1108	SER	0	-0.060	-0.059	31.637	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	1109	ALA	0	0.008	0.009	34.311	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	1110	ILE	0	0.024	0.019	36.452	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	1111	TYR	0	0.069	0.038	37.380	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	1112	LEU	0	-0.028	-0.017	38.017	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	1113	GLU	-1	-0.841	-0.895	40.225	0.087	0.087	0.000	0.000	0.000	0.000
108	A	1114	LYS	1	0.881	0.946	42.387	-0.072	-0.072	0.000	0.000	0.000	0.000
109	A	1115	LEU	0	-0.034	-0.014	41.011	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	1116	LYS	1	0.877	0.931	41.233	-0.076	-0.076	0.000	0.000	0.000	0.000
111	A	1117	THR	0	0.008	-0.006	46.199	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	1118	ILE	0	0.028	0.015	47.876	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	1119	SER	0	-0.022	-0.023	48.288	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	1120	LEU	0	-0.068	-0.014	50.272	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	1121	VAL	0	0.080	0.047	52.600	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	1122	ILE	0	-0.024	0.011	50.819	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	1123	ARG	1	0.914	0.957	52.538	-0.041	-0.041	0.000	0.000	0.000	0.000
118	A	1124	GLY	0	0.074	0.036	56.268	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	1125	THR	0	-0.034	-0.041	57.455	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	1126	GLN	0	-0.018	-0.014	56.619	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	1127	GLY	0	-0.014	0.004	60.384	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	1128	ALA	0	0.026	-0.001	62.254	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	1129	GLU	-1	-0.790	-0.858	62.474	0.029	0.029	0.000	0.000	0.000	0.000
124	A	1130	GLU	-1	-0.816	-0.860	65.165	0.021	0.021	0.000	0.000	0.000	0.000
125	A	1131	VAL	0	-0.025	-0.006	66.495	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	1132	LEU	0	-0.044	-0.008	66.887	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	1133	ARG	1	0.880	0.913	69.055	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	1134	ALA	0	-0.014	-0.005	71.114	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	1135	HIS	0	-0.051	-0.039	72.268	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	1136	GLU	-1	-0.721	-0.840	71.456	0.024	0.024	0.000	0.000	0.000	0.000
131	A	1137	GLU	-1	-0.831	-0.922	74.296	0.018	0.018	0.000	0.000	0.000	0.000
132	A	1138	GLN	0	-0.057	-0.037	76.482	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1139	LEU	0	-0.047	-0.014	77.498	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	1140	LYS	1	0.806	0.907	75.270	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	1141	GLU	-1	-0.902	-0.945	80.854	0.015	0.015	0.000	0.000	0.000	0.000
136	A	1142	ALA	0	-0.049	-0.012	82.785	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	1143	GLN	0	-0.004	-0.015	85.086	0.000	0.000	0.000	0.000	0.000	0.000
138	A	1144	ALA	0	-0.027	-0.005	87.476	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1145	VAL	0	0.013	-0.005	90.597	0.000	0.000	0.000	0.000	0.000	0.000
140	A	1146	PRO	0	-0.058	-0.013	92.766	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1147	ALA	0	0.027	0.014	95.479	0.000	0.000	0.000	0.000	0.000	0.000
142	A	1148	THR	0	-0.049	-0.056	98.826	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1149	LEU	0	0.048	0.003	98.253	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1150	PRO	0	0.014	0.000	97.364	0.000	0.000	0.000	0.000	0.000	0.000
145	A	1151	GLU	-1	-0.755	-0.840	94.722	0.013	0.013	0.000	0.000	0.000	0.000
146	A	1152	LEU	0	0.008	0.037	93.331	0.000	0.000	0.000	0.000	0.000	0.000
147	A	1153	GLU	-1	-0.792	-0.884	92.699	0.016	0.016	0.000	0.000	0.000	0.000
148	A	1154	ALA	0	0.004	0.009	91.168	0.000	0.000	0.000	0.000	0.000	0.000
149	A	1155	THR	0	-0.006	-0.021	88.788	0.000	0.000	0.000	0.000	0.000	0.000
150	A	1156	LYS	1	0.837	0.908	87.832	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	1157	ALA	0	-0.025	-0.003	87.229	0.001	0.001	0.000	0.000	0.000	0.000
152	A	1158	SER	0	0.014	0.005	83.883	0.000	0.000	0.000	0.000	0.000	0.000
153	A	1159	LEU	0	-0.015	-0.002	83.175	0.001	0.001	0.000	0.000	0.000	0.000
154	A	1160	LYS	1	1.001	1.001	82.530	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	1161	LYS	1	0.841	0.916	78.508	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	1162	LEU	0	-0.002	0.004	77.472	0.001	0.001	0.000	0.000	0.000	0.000
157	A	1163	ARG	1	0.781	0.867	77.803	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	1164	ALA	0	0.041	0.020	77.648	0.001	0.001	0.000	0.000	0.000	0.000
159	A	1165	GLN	0	-0.026	-0.008	74.565	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1166	ALA	0	0.059	0.028	73.578	0.001	0.001	0.000	0.000	0.000	0.000
161	A	1167	GLU	-1	-0.878	-0.931	72.675	0.026	0.026	0.000	0.000	0.000	0.000
162	A	1168	ALA	0	-0.037	-0.017	72.063	0.001	0.001	0.000	0.000	0.000	0.000
163	A	1169	GLN	0	-0.055	-0.033	68.899	0.001	0.001	0.000	0.000	0.000	0.000
164	A	1170	GLN	0	-0.038	-0.012	67.635	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1171	PRO	0	0.017	-0.007	65.133	0.001	0.001	0.000	0.000	0.000	0.000
166	A	1172	THR	0	0.008	0.007	62.958	0.002	0.002	0.000	0.000	0.000	0.000
167	A	1173	PHE	0	0.037	0.012	62.589	0.001	0.001	0.000	0.000	0.000	0.000
168	A	1174	ASP	-1	-0.859	-0.914	63.066	0.039	0.039	0.000	0.000	0.000	0.000
169	A	1175	ALA	0	0.002	0.006	59.485	0.002	0.002	0.000	0.000	0.000	0.000
170	A	1176	LEU	0	0.031	0.016	58.018	0.002	0.002	0.000	0.000	0.000	0.000
171	A	1177	ARG	1	0.840	0.918	58.286	-0.039	-0.039	0.000	0.000	0.000	0.000
172	A	1178	ASP	-1	-0.838	-0.884	56.862	0.052	0.052	0.000	0.000	0.000	0.000
173	A	1179	GLU	-1	-0.894	-0.963	54.160	0.048	0.048	0.000	0.000	0.000	0.000
174	A	1180	LEU	0	-0.020	-0.007	53.270	0.003	0.003	0.000	0.000	0.000	0.000
175	A	1181	ARG	1	0.794	0.875	53.522	-0.050	-0.050	0.000	0.000	0.000	0.000
176	A	1182	GLY	0	0.029	0.015	51.078	0.003	0.003	0.000	0.000	0.000	0.000
177	A	1183	ALA	0	-0.019	-0.027	49.050	0.003	0.003	0.000	0.000	0.000	0.000
178	A	1184	GLN	0	-0.048	-0.021	48.671	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1185	GLU	-1	-0.822	-0.886	46.962	0.087	0.087	0.000	0.000	0.000	0.000
180	A	1186	VAL	0	0.014	0.001	43.470	0.004	0.004	0.000	0.000	0.000	0.000
181	A	1187	GLY	0	0.007	0.006	44.167	0.005	0.005	0.000	0.000	0.000	0.000
182	A	1188	GLU	-1	-0.889	-0.932	44.993	0.072	0.072	0.000	0.000	0.000	0.000
183	A	1189	ARG	1	0.719	0.815	41.397	-0.088	-0.088	0.000	0.000	0.000	0.000
184	A	1190	LEU	0	-0.040	-0.019	39.573	0.007	0.007	0.000	0.000	0.000	0.000
185	A	1191	GLN	0	-0.007	-0.010	40.456	0.001	0.001	0.000	0.000	0.000	0.000
186	A	1192	GLN	0	-0.067	-0.034	41.706	0.000	0.000	0.000	0.000	0.000	0.000
187	A	1193	ARG	1	0.903	0.951	37.651	-0.111	-0.111	0.000	0.000	0.000	0.000
188	A	1194	HIS	0	-0.017	-0.017	33.024	0.007	0.007	0.000	0.000	0.000	0.000
189	A	1195	GLY	0	-0.005	0.020	37.242	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1196	GLU	-1	-0.815	-0.872	38.049	0.084	0.084	0.000	0.000	0.000	0.000
191	A	1197	ARG	1	0.966	0.991	40.794	-0.060	-0.060	0.000	0.000	0.000	0.000
192	A	1198	ASP	-1	-0.737	-0.866	44.215	0.064	0.064	0.000	0.000	0.000	0.000
193	A	1199	VAL	0	-0.057	-0.030	44.704	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	1200	GLU	-1	-0.762	-0.860	47.399	0.043	0.043	0.000	0.000	0.000	0.000
195	A	1201	VAL	0	-0.001	-0.015	49.638	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	1202	GLU	-1	-0.783	-0.858	51.540	0.051	0.051	0.000	0.000	0.000	0.000
197	A	1203	ARG	1	0.770	0.870	51.906	-0.041	-0.041	0.000	0.000	0.000	0.000
198	A	1204	TRP	0	-0.045	-0.055	52.097	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	1205	ARG	1	0.801	0.854	53.889	-0.054	-0.054	0.000	0.000	0.000	0.000
200	A	1206	GLU	-1	-0.841	-0.898	57.584	0.036	0.036	0.000	0.000	0.000	0.000
201	A	1207	ARG	1	0.762	0.854	58.027	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	1208	VAL	0	0.018	-0.010	58.549	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	1209	ALA	0	-0.016	0.001	61.257	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1210	GLN	0	0.028	-0.008	63.626	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	1211	LEU	0	-0.058	-0.022	62.159	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1212	LEU	0	-0.014	-0.013	63.539	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	1213	GLU	-1	-0.952	-0.964	67.155	0.030	0.030	0.000	0.000	0.000	0.000
208	A	1214	ARG	1	0.826	0.871	66.775	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	1215	TRP	0	0.006	0.006	69.052	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	1216	GLN	0	0.005	-0.005	71.045	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	1217	ALA	0	0.018	0.011	73.226	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	1218	VAL	0	-0.007	0.000	73.501	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	1219	LEU	0	0.003	0.011	72.893	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	1220	ALA	0	0.008	0.002	76.755	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	1221	GLN	0	0.010	0.019	78.844	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	1222	THR	0	-0.015	-0.027	78.789	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	1223	ASP	-1	-0.897	-0.932	81.099	0.022	0.022	0.000	0.000	0.000	0.000
218	A	1224	VAL	0	0.019	0.004	82.955	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1225	ARG	1	0.853	0.922	82.724	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	1226	GLN	0	-0.010	-0.014	83.870	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	1227	ARG	1	0.856	0.899	86.938	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	1228	GLU	-1	-0.840	-0.906	88.468	0.018	0.018	0.000	0.000	0.000	0.000
223	A	1229	LEU	0	-0.015	-0.006	89.527	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	1230	GLU	-1	-0.854	-0.904	90.709	0.019	0.019	0.000	0.000	0.000	0.000
225	A	1231	GLN	0	-0.033	0.002	93.618	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1232	LEU	0	0.058	0.034	94.299	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1233	GLY	0	0.020	-0.006	95.928	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1234	ARG	1	0.855	0.923	94.434	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	1235	GLN	0	0.044	0.023	99.311	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	1236	LEU	0	-0.001	0.010	99.510	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1237	ARG	1	0.777	0.878	97.946	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	1238	TYR	0	0.029	0.010	102.675	0.000	0.000	0.000	0.000	0.000	0.000
233	A	1239	TYR	0	-0.054	-0.043	104.832	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1240	ARG	1	0.751	0.820	105.051	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	1241	GLU	-1	-0.919	-0.971	106.438	0.013	0.013	0.000	0.000	0.000	0.000
236	A	1242	SER	0	-0.080	-0.061	109.974	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1243	ALA	0	0.040	-0.004	109.821	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1244	ASP	-1	-0.809	-0.864	109.494	0.011	0.011	0.000	0.000	0.000	0.000
239	A	1245	PRO	0	-0.036	-0.025	112.784	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1246	LEU	0	0.007	0.017	115.158	0.000	0.000	0.000	0.000	0.000	0.000
241	A	1247	GLY	0	0.058	0.019	115.365	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1248	ALA	0	-0.049	-0.021	116.497	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1249	TRP	0	-0.053	-0.035	118.479	0.000	0.000	0.000	0.000	0.000	0.000
244	A	1250	LEU	0	0.027	0.017	117.887	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1251	GLN	0	0.049	0.039	119.920	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1252	ASP	-1	-0.850	-0.891	121.863	0.008	0.008	0.000	0.000	0.000	0.000
247	A	1253	ALA	0	0.009	0.005	124.398	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1254	ARG	1	0.916	0.960	120.233	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	1255	ARG	1	0.831	0.894	124.630	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	1256	ARG	1	0.861	0.911	126.563	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	1257	GLN	0	0.024	0.009	129.246	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1258	GLU	-1	-0.842	-0.930	128.494	0.007	0.007	0.000	0.000	0.000	0.000
253	A	1259	GLN	0	-0.083	-0.041	131.683	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1260	ILE	0	-0.067	-0.027	133.835	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1261	GLN	0	-0.007	-0.009	132.197	0.000	0.000	0.000	0.000	0.000	0.000
256	A	1262	ALA	0	0.004	0.014	135.199	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1263	MET	0	-0.096	-0.037	137.143	0.000	0.000	0.000	0.000	0.000	0.000
258	A	1264	PRO	0	-0.037	0.023	139.809	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1265	LEU	0	-0.009	-0.027	141.596	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1266	ALA	0	0.004	-0.008	145.435	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1267	ASP	-1	-0.795	-0.891	148.866	0.005	0.005	0.000	0.000	0.000	0.000
262	A	1268	SER	0	-0.017	-0.012	149.885	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1269	GLN	0	0.017	-0.001	148.617	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1270	ALA	0	0.001	-0.003	146.513	0.000	0.000	0.000	0.000	0.000	0.000
265	A	1271	VAL	0	0.011	0.004	145.520	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1272	ARG	1	0.876	0.934	145.454	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	1273	GLU	-1	-0.770	-0.847	143.543	0.007	0.007	0.000	0.000	0.000	0.000
268	A	1274	GLN	0	0.029	0.041	140.921	0.000	0.000	0.000	0.000	0.000	0.000
269	A	1275	LEU	0	0.019	0.015	140.008	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1276	ARG	1	0.781	0.846	140.020	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	1277	GLN	0	-0.059	-0.048	137.378	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1278	GLU	-1	-0.731	-0.878	134.826	0.007	0.007	0.000	0.000	0.000	0.000
273	A	1279	GLN	0	-0.001	-0.008	134.926	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1280	ALA	0	-0.023	-0.008	135.291	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1281	LEU	0	-0.018	-0.008	129.545	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1282	LEU	0	0.026	0.016	129.997	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1283	GLU	-1	-0.770	-0.838	130.070	0.009	0.009	0.000	0.000	0.000	0.000
278	A	1284	GLU	-1	-0.809	-0.901	126.766	0.009	0.009	0.000	0.000	0.000	0.000
279	A	1285	ILE	0	0.008	0.007	125.405	0.000	0.000	0.000	0.000	0.000	0.000
280	A	1286	GLU	-1	-0.904	-0.938	125.302	0.009	0.009	0.000	0.000	0.000	0.000
281	A	1287	ARG	1	0.712	0.818	125.410	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	1288	HIS	1	0.787	0.887	121.408	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	1289	GLY	0	0.043	0.035	120.783	0.000	0.000	0.000	0.000	0.000	0.000
284	A	1290	GLU	-1	-0.803	-0.895	116.287	0.012	0.012	0.000	0.000	0.000	0.000
285	A	1291	LYS	1	0.811	0.887	114.192	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	1292	VAL	0	0.017	0.013	115.828	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1293	GLU	-1	-0.800	-0.889	112.864	0.012	0.012	0.000	0.000	0.000	0.000
288	A	1294	GLU	-1	-0.831	-0.878	112.536	0.012	0.012	0.000	0.000	0.000	0.000
289	A	1295	CYS	0	0.007	0.031	111.308	0.000	0.000	0.000	0.000	0.000	0.000
290	A	1296	GLN	0	0.027	0.017	110.061	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1297	ARG	1	0.789	0.883	109.052	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	1298	PHE	0	0.025	0.005	106.604	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1299	ALA	0	0.033	0.013	105.343	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1300	LYS	1	0.808	0.893	104.691	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	1301	GLN	0	-0.021	-0.011	102.573	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1302	TYR	0	0.008	-0.002	98.987	0.000	0.000	0.000	0.000	0.000	0.000
297	A	1303	ILE	0	-0.004	-0.012	99.965	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1304	ASN	0	-0.072	-0.028	97.113	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1305	ALA	0	0.028	0.016	96.345	0.000	0.000	0.000	0.000	0.000	0.000
300	A	1306	ILE	0	-0.034	-0.015	95.121	0.000	0.000	0.000	0.000	0.000	0.000
301	A	1307	LYS	1	0.790	0.869	94.718	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	1308	ASP	-1	-0.839	-0.910	92.739	0.016	0.016	0.000	0.000	0.000	0.000
303	A	1309	TYR	0	-0.002	-0.016	88.945	0.001	0.001	0.000	0.000	0.000	0.000
304	A	1310	GLU	-1	-0.786	-0.904	89.852	0.014	0.014	0.000	0.000	0.000	0.000
305	A	1311	LEU	0	0.008	0.009	88.691	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1312	GLN	0	-0.026	-0.001	84.797	0.001	0.001	0.000	0.000	0.000	0.000
307	A	1313	LEU	0	-0.038	-0.019	85.124	0.001	0.001	0.000	0.000	0.000	0.000
308	A	1314	VAL	0	-0.041	-0.016	84.457	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1315	THR	0	-0.039	-0.029	82.721	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1316	TYR	0	0.044	0.010	75.969	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1317	LYS	1	0.873	0.934	79.326	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	1318	ALA	0	0.004	0.004	79.242	0.000	0.000	0.000	0.000	0.000	0.000
313	A	1319	GLN	0	-0.056	-0.033	77.281	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1320	LEU	0	-0.042	-0.003	73.821	0.001	0.001	0.000	0.000	0.000	0.000
315	A	1321	GLU	-1	-0.944	-0.963	74.403	0.019	0.019	0.000	0.000	0.000	0.000
316	A	1331	LYS	1	0.971	0.995	90.185	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	1332	VAL	0	-0.028	-0.026	90.792	0.000	0.000	0.000	0.000	0.000	0.000
318	A	1333	GLN	0	-0.005	-0.010	93.254	0.000	0.000	0.000	0.000	0.000	0.000
319	A	1334	SER	0	-0.059	-0.060	94.882	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1335	GLY	0	0.037	0.034	96.515	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1336	SER	0	0.042	0.003	98.062	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1337	GLU	-1	-0.782	-0.868	99.268	0.012	0.012	0.000	0.000	0.000	0.000
323	A	1338	SER	0	0.007	0.012	101.830	0.000	0.000	0.000	0.000	0.000	0.000
324	A	1339	VAL	0	-0.016	-0.004	102.060	0.000	0.000	0.000	0.000	0.000	0.000
325	A	1340	ILE	0	-0.025	-0.021	103.078	0.000	0.000	0.000	0.000	0.000	0.000
326	A	1341	GLN	0	-0.036	-0.018	106.404	0.000	0.000	0.000	0.000	0.000	0.000
327	A	1342	GLU	-1	-0.759	-0.832	106.794	0.011	0.011	0.000	0.000	0.000	0.000
328	A	1343	TYR	0	0.022	0.005	106.324	0.000	0.000	0.000	0.000	0.000	0.000
329	A	1344	VAL	0	-0.010	0.002	110.336	0.000	0.000	0.000	0.000	0.000	0.000
330	A	1345	ASP	-1	-0.833	-0.894	112.474	0.009	0.009	0.000	0.000	0.000	0.000
331	A	1346	LEU	0	-0.022	-0.005	112.101	0.000	0.000	0.000	0.000	0.000	0.000
332	A	1347	ARG	1	0.877	0.925	114.690	-0.010	-0.010	0.000	0.000	0.000	0.000
333	A	1348	THR	0	-0.009	0.000	116.049	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1349	HIS	0	-0.008	-0.013	117.293	0.000	0.000	0.000	0.000	0.000	0.000
335	A	1350	TYR	0	-0.035	-0.036	119.670	0.000	0.000	0.000	0.000	0.000	0.000
336	A	1351	SER	0	-0.047	-0.026	120.249	0.000	0.000	0.000	0.000	0.000	0.000
337	A	1352	GLU	-1	-0.898	-0.933	122.542	0.008	0.008	0.000	0.000	0.000	0.000
338	A	1353	LEU	0	-0.019	-0.006	124.203	0.000	0.000	0.000	0.000	0.000	0.000
339	A	1354	THR	0	-0.009	-0.029	124.843	0.000	0.000	0.000	0.000	0.000	0.000
340	A	1355	THR	0	-0.054	-0.031	126.249	0.000	0.000	0.000	0.000	0.000	0.000
341	A	1356	LEU	0	-0.018	-0.006	128.583	0.000	0.000	0.000	0.000	0.000	0.000
342	A	1357	THR	0	0.043	-0.005	130.298	0.000	0.000	0.000	0.000	0.000	0.000
343	A	1358	SER	0	-0.055	-0.012	131.581	0.000	0.000	0.000	0.000	0.000	0.000
344	A	1359	GLN	0	0.004	-0.012	132.477	0.000	0.000	0.000	0.000	0.000	0.000
345	A	1360	TYR	0	-0.006	-0.014	134.684	0.000	0.000	0.000	0.000	0.000	0.000
346	A	1361	ILE	0	0.013	0.013	134.911	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1362	LYS	1	0.779	0.896	137.291	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	1363	PHE	0	0.020	0.013	138.968	0.000	0.000	0.000	0.000	0.000	0.000
349	A	1364	ILE	0	0.000	0.008	139.687	0.000	0.000	0.000	0.000	0.000	0.000
350	A	1365	SER	0	-0.076	-0.052	141.380	0.000	0.000	0.000	0.000	0.000	0.000
351	A	1366	GLU	-1	-0.880	-0.910	141.943	0.006	0.006	0.000	0.000	0.000	0.000
352	A	1367	THR	0	-0.144	-0.076	144.499	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)