FMO DATABASE

FMODB ID: 37J9L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3123987.717264
FMO2-HF: Nuclear repulsion	3029553.443427
FMO2-HF: Total energy	-94434.273837
FMO2-MP2: Total energy	-94711.438515

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.
1.24	2.293	0.006	-0.351	-0.706	0.001

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 : 0.018 / q_NPA : -0.006

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	0.944	0.956	3.808	1.701	2.476	-0.005	-0.296	-0.474	0.001
4	A	1012	GLU	-1	-0.948	-0.977	6.367	-0.329	-0.329	0.000	0.000	0.000	0.000
5	A	1013	ASP	-1	-0.819	-0.919	4.709	-1.051	-0.961	-0.001	-0.004	-0.084	0.000
6	A	1014	LEU	0	-0.097	-0.042	3.537	0.119	0.307	0.012	-0.051	-0.148	0.000
7	A	1015	LEU	0	-0.069	-0.026	7.032	0.345	0.345	0.000	0.000	0.000	0.000
8	A	1016	ALA	0	0.060	0.046	9.525	0.166	0.166	0.000	0.000	0.000	0.000
9	A	1017	ASN	0	-0.051	-0.025	11.343	0.061	0.061	0.000	0.000	0.000	0.000
10	A	1018	ARG	1	0.831	0.888	13.617	0.525	0.525	0.000	0.000	0.000	0.000
11	A	1019	ALA	0	-0.025	-0.005	16.493	0.024	0.024	0.000	0.000	0.000	0.000
12	A	1020	ILE	0	0.030	0.039	19.929	0.020	0.020	0.000	0.000	0.000	0.000
13	A	1021	VAL	0	-0.016	-0.019	22.159	0.006	0.006	0.000	0.000	0.000	0.000
14	A	1022	LYS	1	0.894	0.946	25.674	0.155	0.155	0.000	0.000	0.000	0.000
15	A	1023	HIS	0	0.061	0.003	28.880	0.006	0.006	0.000	0.000	0.000	0.000
16	A	1024	GLY	0	0.018	0.033	31.880	0.004	0.004	0.000	0.000	0.000	0.000
17	A	1025	ASN	0	0.012	0.025	30.787	0.006	0.006	0.000	0.000	0.000	0.000
18	A	1026	PHE	0	-0.005	-0.016	23.660	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	1027	ALA	0	-0.028	-0.008	25.852	0.005	0.005	0.000	0.000	0.000	0.000
20	A	1028	LEU	0	-0.061	0.010	18.934	0.000	0.000	0.000	0.000	0.000	0.000
21	A	1029	LEU	0	0.031	-0.013	22.335	0.001	0.001	0.000	0.000	0.000	0.000
22	A	1030	THR	0	0.002	-0.003	17.261	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	1031	PRO	0	0.011	-0.011	20.542	0.003	0.003	0.000	0.000	0.000	0.000
24	A	1032	ASP	-1	-0.862	-0.916	18.565	-0.290	-0.290	0.000	0.000	0.000	0.000
25	A	1033	GLY	0	-0.056	-0.007	19.096	0.019	0.019	0.000	0.000	0.000	0.000
26	A	1034	LEU	0	-0.059	-0.041	19.860	0.012	0.012	0.000	0.000	0.000	0.000
27	A	1035	VAL	0	-0.029	-0.011	23.623	0.005	0.005	0.000	0.000	0.000	0.000
28	A	1036	LYS	1	0.959	0.983	24.555	0.140	0.140	0.000	0.000	0.000	0.000
29	A	1037	ASN	0	0.014	0.006	28.913	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	1038	ILE	0	0.025	0.016	32.394	0.000	0.000	0.000	0.000	0.000	0.000
31	A	1039	ILE	0	-0.019	-0.010	34.841	0.002	0.002	0.000	0.000	0.000	0.000
32	A	1040	PRO	0	0.023	0.009	37.927	0.001	0.001	0.000	0.000	0.000	0.000
33	A	1041	GLY	0	0.051	0.019	41.466	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	1042	PHE	0	-0.085	-0.051	36.401	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	1043	GLU	-1	-0.876	-0.931	38.417	-0.052	-0.052	0.000	0.000	0.000	0.000
36	A	1044	ASN	0	-0.036	-0.019	35.975	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	1045	CYS	0	-0.036	-0.022	32.853	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	1046	ASP	-1	-0.884	-0.921	28.339	-0.102	-0.102	0.000	0.000	0.000	0.000
39	A	1047	ALA	0	0.009	-0.002	30.374	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	1048	THR	0	-0.005	0.002	26.676	0.001	0.001	0.000	0.000	0.000	0.000
41	A	1049	ILE	0	-0.042	-0.042	29.589	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	1050	LEU	0	-0.062	-0.017	26.920	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	1051	SER	0	-0.032	-0.050	29.900	0.001	0.001	0.000	0.000	0.000	0.000
44	A	1052	THR	0	-0.014	-0.020	32.137	0.009	0.009	0.000	0.000	0.000	0.000
45	A	1053	PRO	0	0.122	0.050	35.296	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	1054	LYS	1	0.860	0.959	35.148	0.081	0.081	0.000	0.000	0.000	0.000
47	A	1055	LEU	0	-0.045	-0.028	29.478	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	1056	GLY	0	-0.022	-0.031	33.628	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	1057	ALA	0	-0.021	0.024	34.558	0.002	0.002	0.000	0.000	0.000	0.000
50	A	1058	SER	0	-0.037	-0.027	36.540	0.006	0.006	0.000	0.000	0.000	0.000
51	A	1059	PHE	0	-0.049	-0.041	33.623	0.004	0.004	0.000	0.000	0.000	0.000
52	A	1060	VAL	0	-0.042	-0.027	35.602	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	1061	ASP	-1	-0.717	-0.798	32.231	-0.130	-0.130	0.000	0.000	0.000	0.000
54	A	1062	TYR	0	-0.026	-0.036	31.642	0.002	0.002	0.000	0.000	0.000	0.000
55	A	1063	LEU	0	0.042	0.051	25.285	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	1064	VAL	0	-0.002	-0.024	29.702	0.004	0.004	0.000	0.000	0.000	0.000
57	A	1065	THR	0	0.000	-0.002	26.574	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	1066	LEU	0	-0.047	-0.022	30.006	0.007	0.007	0.000	0.000	0.000	0.000
59	A	1067	HIS	1	0.927	0.949	28.598	0.095	0.095	0.000	0.000	0.000	0.000
60	A	1068	GLN	0	-0.039	-0.010	33.335	0.004	0.004	0.000	0.000	0.000	0.000
61	A	1069	ASN	0	-0.027	-0.021	36.376	0.003	0.003	0.000	0.000	0.000	0.000
62	A	1070	GLY	0	0.028	0.023	36.133	0.002	0.002	0.000	0.000	0.000	0.000
63	A	1071	GLY	0	0.003	-0.028	37.217	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	1072	ASN	0	-0.014	0.007	38.631	0.005	0.005	0.000	0.000	0.000	0.000
65	A	1073	GLN	0	0.053	0.008	41.426	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	1074	GLN	0	-0.026	-0.007	44.514	0.004	0.004	0.000	0.000	0.000	0.000
67	A	1075	GLY	0	0.008	-0.003	44.883	0.002	0.002	0.000	0.000	0.000	0.000
68	A	1076	PHE	0	-0.072	-0.065	38.857	0.000	0.000	0.000	0.000	0.000	0.000
69	A	1077	GLY	0	-0.032	-0.021	43.396	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	1078	GLY	0	0.085	0.038	45.340	0.000	0.000	0.000	0.000	0.000	0.000
71	A	1079	GLU	-1	-0.902	-0.957	47.971	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	1080	GLY	0	-0.005	0.001	49.810	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	1081	ILE	0	-0.073	-0.039	44.137	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	1082	GLH	0	-0.035	-0.025	43.673	0.002	0.002	0.000	0.000	0.000	0.000
75	A	1083	THR	0	-0.046	-0.045	41.327	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	1084	PHE	0	0.018	0.003	35.686	0.002	0.002	0.000	0.000	0.000	0.000
77	A	1085	LEU	0	-0.006	0.009	36.457	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	1086	TYR	0	0.043	0.015	30.945	0.004	0.004	0.000	0.000	0.000	0.000
79	A	1087	VAL	0	0.017	-0.011	33.308	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	1088	ILE	0	-0.055	-0.017	27.093	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	1089	SER	0	0.007	-0.001	28.330	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	1090	GLY	0	0.041	0.023	30.446	0.004	0.004	0.000	0.000	0.000	0.000
83	A	1091	ASN	0	-0.032	-0.028	32.767	0.005	0.005	0.000	0.000	0.000	0.000
84	A	1092	ILE	0	0.018	0.018	36.066	0.002	0.002	0.000	0.000	0.000	0.000
85	A	1093	THR	0	-0.039	-0.025	38.633	0.003	0.003	0.000	0.000	0.000	0.000
86	A	1094	ALA	0	-0.002	0.003	41.601	0.000	0.000	0.000	0.000	0.000	0.000
87	A	1095	LYS	1	0.904	0.941	43.301	0.051	0.051	0.000	0.000	0.000	0.000
88	A	1096	ALA	0	0.088	0.037	46.608	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	1097	GLU	-1	-0.824	-0.890	48.647	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	1098	GLY	0	-0.027	-0.010	52.164	0.001	0.001	0.000	0.000	0.000	0.000
91	A	1099	LYS	1	0.917	0.974	50.236	0.052	0.052	0.000	0.000	0.000	0.000
92	A	1100	THR	0	-0.013	-0.026	46.918	0.000	0.000	0.000	0.000	0.000	0.000
93	A	1101	PHE	0	0.003	-0.001	44.134	0.001	0.001	0.000	0.000	0.000	0.000
94	A	1102	ALA	0	0.011	0.015	42.819	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	1103	LEU	0	-0.034	-0.005	38.812	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	1104	SER	0	0.091	0.048	36.770	0.001	0.001	0.000	0.000	0.000	0.000
97	A	1105	GLU	-1	-0.925	-0.968	29.999	-0.145	-0.145	0.000	0.000	0.000	0.000
98	A	1106	GLY	0	0.022	0.018	33.468	0.004	0.004	0.000	0.000	0.000	0.000
99	A	1107	GLY	0	-0.041	-0.015	34.816	0.004	0.004	0.000	0.000	0.000	0.000
100	A	1108	TYR	0	-0.017	-0.016	36.992	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	1109	LEU	0	-0.003	-0.014	39.100	0.006	0.006	0.000	0.000	0.000	0.000
102	A	1110	TYR	0	-0.011	-0.032	41.369	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	1111	CYS	0	-0.047	-0.022	43.461	0.004	0.004	0.000	0.000	0.000	0.000
104	A	1112	PRO	0	0.057	0.034	46.112	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	1113	PRO	0	0.000	-0.024	48.651	0.000	0.000	0.000	0.000	0.000	0.000
106	A	1114	GLY	0	0.006	0.026	49.433	0.002	0.002	0.000	0.000	0.000	0.000
107	A	1115	SER	0	-0.073	-0.062	49.380	0.002	0.002	0.000	0.000	0.000	0.000
108	A	1116	LEU	0	-0.044	-0.011	47.247	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	1117	MET	0	0.025	0.014	41.472	0.000	0.000	0.000	0.000	0.000	0.000
110	A	1118	THR	0	-0.076	0.004	43.747	0.000	0.000	0.000	0.000	0.000	0.000
111	A	1119	PHE	0	0.026	-0.009	37.598	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	1120	VAL	0	-0.011	0.007	39.703	0.000	0.000	0.000	0.000	0.000	0.000
113	A	1121	ASN	0	0.012	0.024	34.162	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	1122	ALA	0	-0.048	-0.021	37.826	0.005	0.005	0.000	0.000	0.000	0.000
115	A	1123	GLN	0	-0.019	0.003	32.499	0.007	0.007	0.000	0.000	0.000	0.000
116	A	1124	ALA	0	-0.025	-0.011	35.455	0.001	0.001	0.000	0.000	0.000	0.000
117	A	1125	GLU	-1	-0.867	-0.944	30.383	-0.080	-0.080	0.000	0.000	0.000	0.000
118	A	1126	ASP	-1	-0.813	-0.896	28.812	-0.099	-0.099	0.000	0.000	0.000	0.000
119	A	1127	SER	0	-0.025	-0.027	30.552	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	1128	GLN	0	-0.060	-0.022	25.166	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	1129	ILE	0	0.005	0.002	30.319	0.001	0.001	0.000	0.000	0.000	0.000
122	A	1130	PHE	0	0.026	0.020	30.268	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	1131	LEU	0	-0.016	-0.019	32.257	0.008	0.008	0.000	0.000	0.000	0.000
124	A	1132	TYR	0	0.059	0.037	34.422	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	1133	LYS	1	0.936	0.981	36.934	0.082	0.082	0.000	0.000	0.000	0.000
126	A	1134	ARG	1	0.967	0.974	39.601	0.080	0.080	0.000	0.000	0.000	0.000
127	A	1135	ARG	1	0.929	0.967	42.161	0.062	0.062	0.000	0.000	0.000	0.000
128	A	1136	TYR	0	-0.052	-0.036	45.745	0.000	0.000	0.000	0.000	0.000	0.000
129	A	1137	VAL	0	0.017	0.011	47.742	0.003	0.003	0.000	0.000	0.000	0.000
130	A	1138	PRO	0	-0.019	-0.001	50.012	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	1139	VAL	0	0.036	0.016	53.375	0.000	0.000	0.000	0.000	0.000	0.000
132	A	1140	GLU	-1	-0.910	-0.962	55.421	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	1141	GLY	0	-0.031	-0.014	58.785	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1142	TYR	0	-0.045	-0.025	54.643	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	1143	ALA	0	0.018	0.003	53.957	0.001	0.001	0.000	0.000	0.000	0.000
136	A	1144	PRO	0	-0.047	0.008	49.098	0.000	0.000	0.000	0.000	0.000	0.000
137	A	1145	TRP	0	-0.005	-0.021	49.816	0.002	0.002	0.000	0.000	0.000	0.000
138	A	1146	LEU	0	-0.006	0.011	46.934	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	1147	VAL	0	-0.029	-0.015	44.722	0.001	0.001	0.000	0.000	0.000	0.000
140	A	1148	SER	0	-0.074	-0.049	43.209	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	1149	GLY	0	0.109	0.072	42.409	0.003	0.003	0.000	0.000	0.000	0.000
142	A	1150	ASN	0	-0.008	-0.012	37.178	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	1151	ALA	0	0.059	0.020	35.487	0.001	0.001	0.000	0.000	0.000	0.000
144	A	1152	SER	0	-0.070	-0.036	37.296	0.003	0.003	0.000	0.000	0.000	0.000
145	A	1153	GLU	-1	-0.992	-1.001	38.142	-0.072	-0.072	0.000	0.000	0.000	0.000
146	A	1154	LEU	0	-0.027	0.009	38.177	0.003	0.003	0.000	0.000	0.000	0.000
147	A	1155	GLU	-1	-0.886	-0.946	40.558	-0.086	-0.086	0.000	0.000	0.000	0.000
148	A	1156	ARG	1	0.877	0.932	34.894	0.101	0.101	0.000	0.000	0.000	0.000
149	A	1157	ILE	0	-0.003	0.023	36.675	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	1165	VAL	0	-0.038	-0.036	30.535	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	1166	ILE	0	-0.034	-0.027	31.902	0.009	0.009	0.000	0.000	0.000	0.000
152	A	1167	LEU	0	-0.003	0.013	33.414	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	1168	LEU	0	-0.042	-0.020	34.958	0.004	0.004	0.000	0.000	0.000	0.000
154	A	1169	ASP	-1	-0.819	-0.916	37.429	-0.099	-0.099	0.000	0.000	0.000	0.000
155	A	1170	PHE	0	0.003	-0.010	35.326	0.002	0.002	0.000	0.000	0.000	0.000
156	A	1171	LEU	0	-0.076	-0.030	40.507	0.004	0.004	0.000	0.000	0.000	0.000
157	A	1172	PRO	0	0.000	0.007	43.700	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	1173	LYS	1	0.948	0.964	43.857	0.077	0.077	0.000	0.000	0.000	0.000
159	A	1174	GLU	-1	-0.877	-0.934	47.539	-0.059	-0.059	0.000	0.000	0.000	0.000
160	A	1175	LEU	0	0.025	0.028	49.859	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	1176	GLY	0	0.064	0.044	51.431	0.000	0.000	0.000	0.000	0.000	0.000
162	A	1177	PHE	0	-0.007	-0.012	45.850	0.000	0.000	0.000	0.000	0.000	0.000
163	A	1178	ASP	-1	-0.721	-0.790	45.843	-0.070	-0.070	0.000	0.000	0.000	0.000
164	A	1179	MET	0	-0.046	-0.028	41.339	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	1180	ASN	0	0.034	0.016	40.634	0.000	0.000	0.000	0.000	0.000	0.000
166	A	1181	MET	0	-0.025	0.010	34.298	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	1182	HIS	0	-0.003	-0.009	35.177	0.006	0.006	0.000	0.000	0.000	0.000
168	A	1183	ILE	0	0.019	0.013	31.087	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	1184	LEU	0	-0.020	0.009	29.999	0.006	0.006	0.000	0.000	0.000	0.000
170	A	1185	SER	0	-0.010	-0.008	28.423	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	1186	PHE	0	-0.005	0.005	25.607	0.008	0.008	0.000	0.000	0.000	0.000
172	A	1187	ALA	0	0.028	0.010	25.488	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	1188	PRO	0	0.095	0.025	22.270	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	1189	GLY	0	-0.072	-0.032	23.763	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	1190	ALA	0	-0.033	-0.002	25.596	0.015	0.015	0.000	0.000	0.000	0.000
176	A	1191	SER	0	-0.010	-0.012	26.115	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	1192	HIS	0	0.001	0.008	28.484	0.003	0.003	0.000	0.000	0.000	0.000
178	A	1193	GLY	0	0.006	-0.019	27.517	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	1194	TYR	0	-0.031	-0.021	27.710	0.011	0.011	0.000	0.000	0.000	0.000
180	A	1195	ILE	0	0.003	0.014	28.840	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	1196	GLU	-1	-0.890	-0.948	31.447	-0.113	-0.113	0.000	0.000	0.000	0.000
182	A	1197	THR	0	0.012	0.010	33.416	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	1198	HIS	0	0.005	-0.002	33.676	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	1199	VAL	0	0.043	0.045	37.742	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	1200	GLN	0	0.009	-0.001	38.324	0.003	0.003	0.000	0.000	0.000	0.000
186	A	1201	GLU	-1	-0.816	-0.890	35.314	-0.102	-0.102	0.000	0.000	0.000	0.000
187	A	1202	HIS	1	0.797	0.893	32.374	0.127	0.127	0.000	0.000	0.000	0.000
188	A	1203	GLY	0	0.066	0.043	30.770	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	1204	ALA	0	-0.041	-0.023	27.707	0.005	0.005	0.000	0.000	0.000	0.000
190	A	1205	TYR	0	0.030	0.026	24.491	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	1206	ILE	0	-0.047	-0.035	21.479	0.009	0.009	0.000	0.000	0.000	0.000
192	A	1207	LEU	0	0.022	0.002	23.744	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	1208	SER	0	-0.036	-0.027	22.632	0.003	0.003	0.000	0.000	0.000	0.000
194	A	1209	GLY	0	0.002	-0.001	20.397	0.004	0.004	0.000	0.000	0.000	0.000
195	A	1210	GLN	0	-0.039	-0.047	12.911	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	1211	GLY	0	0.025	0.005	18.611	0.024	0.024	0.000	0.000	0.000	0.000
197	A	1212	VAL	0	-0.084	-0.025	17.339	-0.049	-0.049	0.000	0.000	0.000	0.000
198	A	1213	TYR	0	0.054	0.014	19.940	0.034	0.034	0.000	0.000	0.000	0.000
199	A	1214	ASN	0	-0.013	-0.018	21.878	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	1215	LEU	0	0.011	0.013	22.955	0.012	0.012	0.000	0.000	0.000	0.000
201	A	1216	ASP	-1	-0.804	-0.903	25.980	-0.142	-0.142	0.000	0.000	0.000	0.000
202	A	1217	ASN	0	-0.093	-0.058	26.530	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	1218	ASN	0	-0.037	-0.009	21.450	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	1219	TRP	0	0.024	0.004	19.369	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	1220	ILE	0	-0.020	-0.010	17.509	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	1221	PRO	0	-0.042	-0.011	13.473	0.014	0.014	0.000	0.000	0.000	0.000
207	A	1222	VAL	0	0.032	0.008	16.431	0.008	0.008	0.000	0.000	0.000	0.000
208	A	1223	LYS	1	0.903	0.937	13.363	0.550	0.550	0.000	0.000	0.000	0.000
209	A	1224	LYS	1	1.013	1.012	18.357	0.310	0.310	0.000	0.000	0.000	0.000
210	A	1225	GLY	0	-0.011	-0.001	19.138	-0.034	-0.034	0.000	0.000	0.000	0.000
211	A	1226	ASP	-1	-0.775	-0.877	18.370	-0.405	-0.405	0.000	0.000	0.000	0.000
212	A	1227	TYR	0	-0.052	-0.062	21.255	0.021	0.021	0.000	0.000	0.000	0.000
213	A	1228	ILE	0	-0.017	-0.018	23.079	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	1229	PHE	0	0.004	0.010	25.974	0.011	0.011	0.000	0.000	0.000	0.000
215	A	1230	MET	0	-0.063	-0.007	27.740	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1231	GLY	0	0.035	0.000	30.810	0.008	0.008	0.000	0.000	0.000	0.000
217	A	1232	ALA	0	0.008	0.019	33.750	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	1233	TYR	0	-0.053	-0.042	36.915	0.003	0.003	0.000	0.000	0.000	0.000
219	A	1234	SER	0	0.005	-0.007	31.800	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	1235	LEU	0	-0.047	-0.032	30.841	0.004	0.004	0.000	0.000	0.000	0.000
221	A	1236	GLN	0	0.037	0.022	28.867	-0.025	-0.025	0.000	0.000	0.000	0.000
222	A	1237	ALA	0	0.042	-0.035	27.557	0.009	0.009	0.000	0.000	0.000	0.000
223	A	1238	GLY	0	0.000	0.014	24.425	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	1239	TYR	0	-0.042	-0.006	19.153	0.009	0.009	0.000	0.000	0.000	0.000
225	A	1240	GLY	0	0.067	0.035	21.924	-0.027	-0.027	0.000	0.000	0.000	0.000
226	A	1241	VAL	0	0.007	0.015	16.733	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	1242	GLY	0	-0.021	0.011	15.543	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	1243	ARG	1	0.827	0.878	16.560	0.331	0.331	0.000	0.000	0.000	0.000
229	A	1244	GLY	0	0.014	0.014	17.993	0.030	0.030	0.000	0.000	0.000	0.000
230	A	1245	GLU	-1	-0.824	-0.891	19.666	-0.300	-0.300	0.000	0.000	0.000	0.000
231	A	1246	ALA	0	-0.017	-0.009	21.401	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	1247	PHE	0	-0.023	0.003	21.851	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	1248	SER	0	0.024	0.010	23.761	0.024	0.024	0.000	0.000	0.000	0.000
234	A	1249	TYR	0	0.000	0.013	25.847	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	1250	ILE	0	0.033	0.026	27.639	0.012	0.012	0.000	0.000	0.000	0.000
236	A	1251	TYR	0	-0.036	-0.034	30.068	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	1252	SER	0	0.049	0.029	32.423	0.006	0.006	0.000	0.000	0.000	0.000
238	A	1253	LYS	1	0.950	0.960	35.403	0.092	0.092	0.000	0.000	0.000	0.000
239	A	1254	ASP	-1	-0.899	-0.919	38.155	-0.086	-0.086	0.000	0.000	0.000	0.000
240	A	1255	CYS	0	-0.057	-0.052	41.540	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	1256	ASN	0	-0.072	-0.042	44.416	0.001	0.001	0.000	0.000	0.000	0.000
242	A	1257	ARG	1	0.772	0.869	47.491	0.063	0.063	0.000	0.000	0.000	0.000
243	A	1258	ASP	-1	-0.854	-0.895	48.372	-0.057	-0.057	0.000	0.000	0.000	0.000
244	A	1259	VAL	0	-0.073	-0.048	46.768	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	1260	GLU	-1	-0.913	-0.949	49.463	-0.049	-0.049	0.000	0.000	0.000	0.000
246	A	1261	ILE	0	-0.073	-0.040	50.548	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:1009:GLY)