FMO DATABASE

FMODB ID: L7NZ9

Calculation Name: 1RC6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RC6

Chain ID: A

ChEMBL ID:

UniProt ID: P75713

Base Structure: X-ray

Registration Date: 2023-09-27

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3124443.388911
FMO2-HF: Nuclear repulsion	3030007.582636
FMO2-HF: Total energy	-94435.806275
FMO2-MP2: Total energy	-94712.747077

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:1009:GLY)

Summations of interaction energy for fragment #1(A:1009:GLY)

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.
0.997	2.661	-0.002	-0.729	-0.933	0.003

Interaction energy analysis for fragmet #1(A:1009:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.019

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	1011	ARG	1	0.884	0.916	3.808	1.873	3.222	-0.008	-0.672	-0.669	0.003
4	A	1012	GLU	-1	-0.937	-0.970	6.367	-0.473	-0.473	0.000	0.000	0.000	0.000
5	A	1013	ASP	-1	-0.830	-0.925	4.642	-1.206	-1.073	-0.001	-0.012	-0.120	0.000
6	A	1014	LEU	0	-0.082	-0.040	3.665	0.272	0.454	0.007	-0.045	-0.144	0.000
7	A	1015	LEU	0	-0.054	-0.021	7.041	0.343	0.343	0.000	0.000	0.000	0.000
8	A	1016	ALA	0	0.040	0.037	9.531	0.126	0.126	0.000	0.000	0.000	0.000
9	A	1017	ASN	0	-0.062	-0.033	11.349	0.085	0.085	0.000	0.000	0.000	0.000
10	A	1018	ARG	1	0.827	0.869	13.576	0.484	0.484	0.000	0.000	0.000	0.000
11	A	1019	ALA	0	-0.035	-0.010	16.500	0.017	0.017	0.000	0.000	0.000	0.000
12	A	1020	ILE	0	0.018	0.031	19.936	0.031	0.031	0.000	0.000	0.000	0.000
13	A	1021	VAL	0	-0.013	-0.016	22.166	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	1022	LYS	1	0.918	0.958	25.581	0.062	0.062	0.000	0.000	0.000	0.000
15	A	1023	HIS	0	0.069	0.007	28.887	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	1024	GLY	0	0.026	0.037	31.887	0.005	0.005	0.000	0.000	0.000	0.000
17	A	1025	ASN	0	-0.043	-0.008	30.815	0.001	0.001	0.000	0.000	0.000	0.000
18	A	1026	PHE	0	0.019	-0.009	23.560	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	1027	ALA	0	-0.029	-0.010	25.849	0.011	0.011	0.000	0.000	0.000	0.000
20	A	1028	LEU	0	-0.058	0.006	18.971	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	1029	LEU	0	0.032	-0.005	22.343	0.010	0.010	0.000	0.000	0.000	0.000
22	A	1030	THR	0	0.003	-0.009	17.127	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	1031	PRO	0	0.017	-0.013	20.549	0.003	0.003	0.000	0.000	0.000	0.000
24	A	1032	ASP	-1	-0.884	-0.918	18.586	-0.338	-0.338	0.000	0.000	0.000	0.000
25	A	1033	GLY	0	-0.039	0.001	19.099	0.020	0.020	0.000	0.000	0.000	0.000
26	A	1034	LEU	0	-0.060	-0.046	19.865	0.026	0.026	0.000	0.000	0.000	0.000
27	A	1035	VAL	0	-0.035	-0.010	23.627	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	1036	LYS	1	0.900	0.945	24.870	0.167	0.167	0.000	0.000	0.000	0.000
29	A	1037	ASN	0	0.000	-0.008	28.918	0.004	0.004	0.000	0.000	0.000	0.000
30	A	1038	ILE	0	0.024	0.012	32.398	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	1039	ILE	0	-0.017	-0.008	34.657	0.005	0.005	0.000	0.000	0.000	0.000
32	A	1040	PRO	0	0.036	0.013	37.932	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	1041	GLY	0	0.040	0.018	41.471	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	1042	PHE	0	-0.100	-0.053	36.473	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	1043	GLU	-1	-0.891	-0.937	38.422	-0.068	-0.068	0.000	0.000	0.000	0.000
36	A	1044	ASN	0	-0.012	-0.010	35.957	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	1045	CYS	0	-0.005	-0.014	32.857	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	1046	ASP	-1	-0.829	-0.857	27.911	-0.135	-0.135	0.000	0.000	0.000	0.000
39	A	1047	ALA	0	0.015	0.004	30.380	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	1048	THR	0	0.022	0.009	26.366	0.006	0.006	0.000	0.000	0.000	0.000
41	A	1049	ILE	0	-0.054	-0.043	29.596	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	1050	LEU	0	-0.044	-0.012	26.520	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	1051	SER	0	0.022	0.002	29.908	0.009	0.009	0.000	0.000	0.000	0.000
44	A	1052	THR	0	-0.015	-0.025	32.146	0.006	0.006	0.000	0.000	0.000	0.000
45	A	1053	PRO	0	0.120	0.051	35.304	0.000	0.000	0.000	0.000	0.000	0.000
46	A	1054	LYS	1	0.854	0.958	34.777	0.046	0.046	0.000	0.000	0.000	0.000
47	A	1055	LEU	0	-0.032	-0.025	29.215	0.003	0.003	0.000	0.000	0.000	0.000
48	A	1056	GLY	0	-0.031	-0.031	33.635	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	1057	ALA	0	-0.037	0.011	34.534	0.001	0.001	0.000	0.000	0.000	0.000
50	A	1058	SER	0	-0.052	-0.069	36.549	0.005	0.005	0.000	0.000	0.000	0.000
51	A	1059	PHE	0	-0.037	-0.039	33.619	0.001	0.001	0.000	0.000	0.000	0.000
52	A	1060	VAL	0	-0.044	-0.026	35.602	0.002	0.002	0.000	0.000	0.000	0.000
53	A	1061	ASP	-1	-0.772	-0.855	32.033	-0.130	-0.130	0.000	0.000	0.000	0.000
54	A	1062	TYR	0	-0.021	-0.038	31.620	0.006	0.006	0.000	0.000	0.000	0.000
55	A	1063	LEU	0	0.043	0.051	25.399	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	1064	VAL	0	-0.011	-0.028	29.710	0.007	0.007	0.000	0.000	0.000	0.000
57	A	1065	THR	0	0.010	0.026	26.589	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	1066	LEU	0	-0.053	-0.040	30.012	0.011	0.011	0.000	0.000	0.000	0.000
59	A	1067	HIS	1	0.853	0.905	28.618	0.140	0.140	0.000	0.000	0.000	0.000
60	A	1068	GLN	0	-0.005	0.004	33.331	0.009	0.009	0.000	0.000	0.000	0.000
61	A	1069	ASN	0	-0.020	-0.023	36.371	0.003	0.003	0.000	0.000	0.000	0.000
62	A	1070	GLY	0	0.032	0.026	36.139	0.005	0.005	0.000	0.000	0.000	0.000
63	A	1071	GLY	0	-0.005	-0.028	37.223	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	1072	ASN	0	-0.016	0.002	38.638	0.007	0.007	0.000	0.000	0.000	0.000
65	A	1073	GLN	0	0.053	0.007	41.432	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	1074	GLN	0	-0.035	-0.012	44.523	0.004	0.004	0.000	0.000	0.000	0.000
67	A	1075	GLY	0	0.024	0.004	44.896	0.003	0.003	0.000	0.000	0.000	0.000
68	A	1076	PHE	0	-0.072	-0.067	38.428	0.001	0.001	0.000	0.000	0.000	0.000
69	A	1077	GLY	0	-0.036	-0.022	43.404	0.001	0.001	0.000	0.000	0.000	0.000
70	A	1078	GLY	0	0.075	0.035	45.348	0.001	0.001	0.000	0.000	0.000	0.000
71	A	1079	GLU	-1	-0.893	-0.954	47.979	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	1080	GLY	0	-0.010	0.002	49.818	0.000	0.000	0.000	0.000	0.000	0.000
73	A	1081	ILE	0	-0.077	-0.044	44.075	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	1082	GLH	0	-0.029	-0.024	43.777	0.000	0.000	0.000	0.000	0.000	0.000
75	A	1083	THR	0	-0.042	-0.046	41.370	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	1084	PHE	0	0.019	0.005	35.572	0.001	0.001	0.000	0.000	0.000	0.000
77	A	1085	LEU	0	-0.018	0.003	36.835	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	1086	TYR	0	0.039	0.009	30.938	0.004	0.004	0.000	0.000	0.000	0.000
79	A	1087	VAL	0	-0.001	-0.005	33.397	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	1088	ILE	0	-0.046	-0.016	27.072	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	1089	SER	0	0.032	0.010	28.186	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	1090	GLY	0	0.013	0.022	30.446	0.007	0.007	0.000	0.000	0.000	0.000
83	A	1091	ASN	0	-0.039	-0.045	32.767	0.007	0.007	0.000	0.000	0.000	0.000
84	A	1092	ILE	0	0.012	0.015	35.941	0.003	0.003	0.000	0.000	0.000	0.000
85	A	1093	THR	0	-0.044	-0.026	38.633	0.004	0.004	0.000	0.000	0.000	0.000
86	A	1094	ALA	0	-0.001	0.006	41.539	0.002	0.002	0.000	0.000	0.000	0.000
87	A	1095	LYS	1	0.923	0.947	43.309	0.075	0.075	0.000	0.000	0.000	0.000
88	A	1096	ALA	0	0.083	0.036	46.616	0.000	0.000	0.000	0.000	0.000	0.000
89	A	1097	GLU	-1	-0.771	-0.872	48.656	-0.065	-0.065	0.000	0.000	0.000	0.000
90	A	1098	GLY	0	-0.026	-0.014	52.173	0.001	0.001	0.000	0.000	0.000	0.000
91	A	1099	LYS	1	0.852	0.943	50.208	0.067	0.067	0.000	0.000	0.000	0.000
92	A	1100	THR	0	-0.041	-0.041	47.063	0.000	0.000	0.000	0.000	0.000	0.000
93	A	1101	PHE	0	0.028	0.012	44.104	0.001	0.001	0.000	0.000	0.000	0.000
94	A	1102	ALA	0	0.006	0.011	42.812	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	1103	LEU	0	-0.033	-0.005	38.785	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	1104	SER	0	0.099	0.054	36.761	0.001	0.001	0.000	0.000	0.000	0.000
97	A	1105	GLU	-1	-0.913	-0.959	29.926	-0.221	-0.221	0.000	0.000	0.000	0.000
98	A	1106	GLY	0	0.016	0.012	33.470	0.005	0.005	0.000	0.000	0.000	0.000
99	A	1107	GLY	0	-0.035	-0.012	34.816	0.008	0.008	0.000	0.000	0.000	0.000
100	A	1108	TYR	0	-0.024	-0.035	37.002	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	1109	LEU	0	0.004	-0.002	39.110	0.006	0.006	0.000	0.000	0.000	0.000
102	A	1110	TYR	0	-0.004	-0.015	41.379	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	1111	CYS	0	-0.038	-0.023	43.471	0.002	0.002	0.000	0.000	0.000	0.000
104	A	1112	PRO	0	0.043	0.038	46.122	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	1113	PRO	0	0.011	-0.020	48.660	0.000	0.000	0.000	0.000	0.000	0.000
106	A	1114	GLY	0	0.006	0.026	49.448	0.002	0.002	0.000	0.000	0.000	0.000
107	A	1115	SER	0	-0.067	-0.049	49.322	0.002	0.002	0.000	0.000	0.000	0.000
108	A	1116	LEU	0	-0.036	-0.009	47.272	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	1117	MET	0	-0.013	0.005	41.374	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	1118	THR	0	-0.042	0.018	43.746	0.001	0.001	0.000	0.000	0.000	0.000
111	A	1119	PHE	0	0.026	-0.008	37.719	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	1120	VAL	0	-0.016	0.004	39.722	0.002	0.002	0.000	0.000	0.000	0.000
113	A	1121	ASN	0	0.015	0.010	34.301	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	1122	ALA	0	-0.046	-0.022	37.826	0.007	0.007	0.000	0.000	0.000	0.000
115	A	1123	GLN	0	-0.043	0.001	32.591	0.004	0.004	0.000	0.000	0.000	0.000
116	A	1124	ALA	0	-0.017	-0.001	35.500	0.003	0.003	0.000	0.000	0.000	0.000
117	A	1125	GLU	-1	-0.862	-0.953	30.385	-0.156	-0.156	0.000	0.000	0.000	0.000
118	A	1126	ASP	-1	-0.812	-0.894	28.756	-0.160	-0.160	0.000	0.000	0.000	0.000
119	A	1127	SER	0	0.006	0.003	30.552	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	1128	GLN	0	-0.029	-0.010	24.881	0.000	0.000	0.000	0.000	0.000	0.000
121	A	1129	ILE	0	0.011	-0.008	30.327	0.001	0.001	0.000	0.000	0.000	0.000
122	A	1130	PHE	0	0.017	0.019	29.873	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	1131	LEU	0	-0.042	-0.023	32.266	0.009	0.009	0.000	0.000	0.000	0.000
124	A	1132	TYR	0	0.068	0.031	34.431	0.000	0.000	0.000	0.000	0.000	0.000
125	A	1133	LYS	1	0.931	0.980	36.943	0.079	0.079	0.000	0.000	0.000	0.000
126	A	1134	ARG	1	0.936	0.973	39.609	0.076	0.076	0.000	0.000	0.000	0.000
127	A	1135	ARG	1	0.932	0.969	42.170	0.052	0.052	0.000	0.000	0.000	0.000
128	A	1136	TYR	0	-0.053	-0.035	45.754	0.001	0.001	0.000	0.000	0.000	0.000
129	A	1137	VAL	0	0.012	0.011	47.491	0.003	0.003	0.000	0.000	0.000	0.000
130	A	1138	PRO	0	-0.005	0.003	50.022	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	1139	VAL	0	0.017	0.003	53.385	0.001	0.001	0.000	0.000	0.000	0.000
132	A	1140	GLU	-1	-0.906	-0.959	55.431	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	1141	GLY	0	-0.038	-0.015	58.795	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	1142	TYR	0	-0.037	-0.023	54.617	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	1143	ALA	0	0.021	0.007	53.982	0.001	0.001	0.000	0.000	0.000	0.000
136	A	1144	PRO	0	-0.046	0.010	49.116	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	1145	TRP	0	-0.012	-0.025	49.822	0.003	0.003	0.000	0.000	0.000	0.000
138	A	1146	LEU	0	-0.031	-0.009	47.038	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	1147	VAL	0	-0.007	-0.003	44.537	0.001	0.001	0.000	0.000	0.000	0.000
140	A	1148	SER	0	-0.076	-0.055	43.099	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	1149	GLY	0	0.093	0.064	42.422	0.004	0.004	0.000	0.000	0.000	0.000
142	A	1150	ASN	0	-0.031	-0.015	37.115	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	1151	ALA	0	0.069	0.023	35.462	0.002	0.002	0.000	0.000	0.000	0.000
144	A	1152	SER	0	-0.060	-0.043	37.177	0.004	0.004	0.000	0.000	0.000	0.000
145	A	1153	GLU	-1	-0.932	-0.959	38.156	-0.104	-0.104	0.000	0.000	0.000	0.000
146	A	1154	LEU	0	-0.032	0.009	38.299	0.005	0.005	0.000	0.000	0.000	0.000
147	A	1155	GLU	-1	-0.880	-0.932	40.739	-0.109	-0.109	0.000	0.000	0.000	0.000
148	A	1156	ARG	1	0.807	0.874	35.514	0.137	0.137	0.000	0.000	0.000	0.000
149	A	1157	ILE	0	0.009	0.031	36.792	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	1165	VAL	0	-0.007	-0.006	30.667	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	1166	ILE	0	-0.072	-0.058	32.008	0.007	0.007	0.000	0.000	0.000	0.000
152	A	1167	LEU	0	0.025	0.021	33.515	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	1168	LEU	0	-0.030	-0.011	34.707	0.003	0.003	0.000	0.000	0.000	0.000
154	A	1169	ASP	-1	-0.776	-0.884	37.441	-0.109	-0.109	0.000	0.000	0.000	0.000
155	A	1170	PHE	0	0.013	-0.002	35.543	0.001	0.001	0.000	0.000	0.000	0.000
156	A	1171	LEU	0	-0.044	-0.007	40.519	0.003	0.003	0.000	0.000	0.000	0.000
157	A	1172	PRO	0	0.002	0.012	43.711	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	1173	LYS	1	0.885	0.931	43.291	0.092	0.092	0.000	0.000	0.000	0.000
159	A	1174	GLU	-1	-0.861	-0.930	47.551	-0.068	-0.068	0.000	0.000	0.000	0.000
160	A	1175	LEU	0	0.032	0.030	49.871	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	1176	GLY	0	0.058	0.039	51.442	0.001	0.001	0.000	0.000	0.000	0.000
162	A	1177	PHE	0	-0.015	-0.016	46.101	0.000	0.000	0.000	0.000	0.000	0.000
163	A	1178	ASP	-1	-0.730	-0.814	46.047	-0.069	-0.069	0.000	0.000	0.000	0.000
164	A	1179	MET	0	-0.041	-0.030	41.148	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	1180	ASN	0	-0.013	-0.011	40.644	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	1181	MET	0	-0.019	0.024	34.347	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	1182	HIS	0	0.004	-0.011	35.104	0.006	0.006	0.000	0.000	0.000	0.000
168	A	1183	ILE	0	0.005	0.008	30.919	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	1184	LEU	0	-0.024	0.009	30.063	0.006	0.006	0.000	0.000	0.000	0.000
170	A	1185	SER	0	-0.010	-0.008	28.536	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	1186	PHE	0	0.004	0.003	25.747	0.013	0.013	0.000	0.000	0.000	0.000
172	A	1187	ALA	0	0.018	0.008	25.639	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	1188	PRO	0	0.095	0.020	22.319	0.004	0.004	0.000	0.000	0.000	0.000
174	A	1189	GLY	0	-0.077	-0.032	23.957	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	1190	ALA	0	-0.026	0.003	25.776	0.021	0.021	0.000	0.000	0.000	0.000
176	A	1191	SER	0	-0.012	-0.014	26.209	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	1192	HIS	0	-0.004	0.007	28.550	0.011	0.011	0.000	0.000	0.000	0.000
178	A	1193	GLY	0	0.009	-0.010	27.540	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	1194	TYR	0	-0.070	-0.060	27.677	0.011	0.011	0.000	0.000	0.000	0.000
180	A	1195	ILE	0	0.009	0.008	28.755	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	1196	GLU	-1	-0.859	-0.898	31.344	-0.110	-0.110	0.000	0.000	0.000	0.000
182	A	1197	THR	0	-0.003	0.001	33.427	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1198	HIS	0	0.000	0.001	33.406	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	1199	VAL	0	0.046	0.035	37.752	0.000	0.000	0.000	0.000	0.000	0.000
185	A	1200	GLN	0	0.007	0.007	37.770	0.003	0.003	0.000	0.000	0.000	0.000
186	A	1201	GLU	-1	-0.769	-0.833	35.406	-0.084	-0.084	0.000	0.000	0.000	0.000
187	A	1202	HIS	1	0.850	0.919	32.187	0.115	0.115	0.000	0.000	0.000	0.000
188	A	1203	GLY	0	0.048	0.036	30.780	0.001	0.001	0.000	0.000	0.000	0.000
189	A	1204	ALA	0	-0.042	-0.020	27.633	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	1205	TYR	0	0.019	0.017	24.192	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	1206	ILE	0	-0.053	-0.037	21.534	0.004	0.004	0.000	0.000	0.000	0.000
192	A	1207	LEU	0	0.042	0.018	23.755	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	1208	SER	0	-0.020	-0.017	22.685	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	1209	GLY	0	0.015	-0.002	20.591	0.015	0.015	0.000	0.000	0.000	0.000
195	A	1210	GLN	0	-0.004	-0.014	12.945	-0.071	-0.071	0.000	0.000	0.000	0.000
196	A	1211	GLY	0	0.030	0.014	18.706	0.018	0.018	0.000	0.000	0.000	0.000
197	A	1212	VAL	0	-0.087	-0.028	17.284	-0.040	-0.040	0.000	0.000	0.000	0.000
198	A	1213	TYR	0	0.074	0.023	19.855	0.029	0.029	0.000	0.000	0.000	0.000
199	A	1214	ASN	0	-0.018	-0.026	21.890	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	1215	LEU	0	-0.003	0.017	22.696	0.008	0.008	0.000	0.000	0.000	0.000
201	A	1216	ASP	-1	-0.790	-0.886	25.981	-0.074	-0.074	0.000	0.000	0.000	0.000
202	A	1217	ASN	0	-0.104	-0.055	26.539	0.004	0.004	0.000	0.000	0.000	0.000
203	A	1218	ASN	0	-0.047	-0.023	21.523	0.012	0.012	0.000	0.000	0.000	0.000
204	A	1219	TRP	0	0.025	0.008	19.361	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	1220	ILE	0	-0.013	-0.009	17.659	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1221	PRO	0	-0.025	-0.001	13.503	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	1222	VAL	0	0.009	0.000	16.443	0.015	0.015	0.000	0.000	0.000	0.000
208	A	1223	LYS	1	0.825	0.883	14.883	0.451	0.451	0.000	0.000	0.000	0.000
209	A	1224	LYS	1	0.898	0.953	18.368	0.429	0.429	0.000	0.000	0.000	0.000
210	A	1225	GLY	0	0.037	0.026	19.148	-0.044	-0.044	0.000	0.000	0.000	0.000
211	A	1226	ASP	-1	-0.780	-0.849	18.308	-0.407	-0.407	0.000	0.000	0.000	0.000
212	A	1227	TYR	0	-0.018	-0.041	21.265	0.013	0.013	0.000	0.000	0.000	0.000
213	A	1228	ILE	0	-0.022	-0.019	23.285	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	1229	PHE	0	0.007	0.012	25.984	0.006	0.006	0.000	0.000	0.000	0.000
215	A	1230	MET	0	-0.047	-0.001	27.603	0.006	0.006	0.000	0.000	0.000	0.000
216	A	1231	GLY	0	0.034	0.004	30.820	0.004	0.004	0.000	0.000	0.000	0.000
217	A	1232	ALA	0	-0.002	0.014	33.760	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	1233	TYR	0	-0.041	-0.039	36.924	0.004	0.004	0.000	0.000	0.000	0.000
219	A	1234	SER	0	0.007	-0.002	31.813	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	1235	LEU	0	-0.052	-0.034	30.919	0.000	0.000	0.000	0.000	0.000	0.000
221	A	1236	GLN	0	0.032	0.008	28.474	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	1237	ALA	0	0.060	-0.019	27.366	0.007	0.007	0.000	0.000	0.000	0.000
223	A	1238	GLY	0	-0.001	0.013	24.331	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	1239	TYR	0	-0.034	-0.001	19.425	0.005	0.005	0.000	0.000	0.000	0.000
225	A	1240	GLY	0	0.064	0.031	21.928	-0.028	-0.028	0.000	0.000	0.000	0.000
226	A	1241	VAL	0	0.009	0.004	16.488	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	1242	GLY	0	-0.014	0.014	15.657	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	1243	ARG	1	0.839	0.885	16.660	0.460	0.460	0.000	0.000	0.000	0.000
229	A	1244	GLY	0	0.024	0.020	18.113	0.039	0.039	0.000	0.000	0.000	0.000
230	A	1245	GLU	-1	-0.760	-0.860	19.734	-0.421	-0.421	0.000	0.000	0.000	0.000
231	A	1246	ALA	0	-0.007	-0.001	21.582	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	1247	PHE	0	-0.027	0.005	21.773	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	1248	SER	0	-0.005	-0.010	23.887	0.034	0.034	0.000	0.000	0.000	0.000
234	A	1249	TYR	0	0.011	0.015	25.859	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	1250	ILE	0	0.043	0.031	27.651	0.013	0.013	0.000	0.000	0.000	0.000
236	A	1251	TYR	0	-0.030	-0.037	30.079	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	1252	SER	0	0.047	0.025	32.434	0.005	0.005	0.000	0.000	0.000	0.000
238	A	1253	LYS	1	0.915	0.947	35.414	0.093	0.093	0.000	0.000	0.000	0.000
239	A	1254	ASP	-1	-0.897	-0.925	38.166	-0.079	-0.079	0.000	0.000	0.000	0.000
240	A	1255	CYS	0	-0.042	-0.045	41.551	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	1256	ASN	0	-0.070	-0.040	44.427	0.002	0.002	0.000	0.000	0.000	0.000
242	A	1257	ARG	1	0.782	0.877	47.502	0.061	0.061	0.000	0.000	0.000	0.000
243	A	1258	ASP	-1	-0.864	-0.908	48.382	-0.047	-0.047	0.000	0.000	0.000	0.000
244	A	1259	VAL	0	-0.076	-0.045	46.799	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	1260	GLU	-1	-0.932	-0.956	49.473	-0.040	-0.040	0.000	0.000	0.000	0.000
246	A	1261	ILE	0	-0.054	-0.032	50.558	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:1009:GLY)