FMO DATABASE

FMODB ID: JLJ29

Calculation Name: 1P4O-A-Xray372

Preferred Name: Insulin-like growth factor I receptor

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1P4O

Chain ID: A

ChEMBL ID: CHEMBL1957

UniProt ID: P08069

Base Structure: X-ray

Registration Date: 2023-09-20

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	308
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4663479.095079
FMO2-HF: Nuclear repulsion	4536898.370869
FMO2-HF: Total energy	-126580.72421
FMO2-MP2: Total energy	-126937.267986

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:948:PRO)

Summations of interaction energy for fragment #1(A:948:PRO)

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.
-4.431	-0.678	2.501	-2.523	-3.733	-0.014

Interaction energy analysis for fragmet #1(A:948:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.025

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	950	TYR	0	-0.041	-0.019	3.804	-1.309	0.984	-0.028	-1.139	-1.127	-0.001
4	A	951	PHE	0	-0.028	-0.017	3.959	-0.216	0.069	0.000	-0.060	-0.224	0.000
5	A	952	SER	0	0.005	0.000	2.501	-1.220	-0.174	2.522	-1.408	-2.161	-0.013
6	A	953	ALA	0	0.021	0.017	3.577	0.639	0.768	0.007	0.084	-0.221	0.000
7	A	954	ALA	0	0.002	-0.002	6.055	-0.046	-0.046	0.000	0.000	0.000	0.000
8	A	955	ASP	-1	-0.825	-0.896	9.472	-1.210	-1.210	0.000	0.000	0.000	0.000
9	A	956	VAL	0	-0.065	-0.048	11.655	0.155	0.155	0.000	0.000	0.000	0.000
10	A	957	TYR	0	0.068	0.034	13.114	-0.068	-0.068	0.000	0.000	0.000	0.000
11	A	958	VAL	0	-0.044	-0.022	15.465	0.048	0.048	0.000	0.000	0.000	0.000
12	A	959	PRO	0	-0.034	-0.014	17.567	0.003	0.003	0.000	0.000	0.000	0.000
13	A	960	ASP	-1	-0.766	-0.878	17.729	-0.307	-0.307	0.000	0.000	0.000	0.000
14	A	961	GLU	-1	-0.906	-0.960	20.610	-0.200	-0.200	0.000	0.000	0.000	0.000
15	A	962	TRP	0	-0.015	-0.006	20.038	0.010	0.010	0.000	0.000	0.000	0.000
16	A	963	GLU	-1	-0.832	-0.875	22.325	-0.267	-0.267	0.000	0.000	0.000	0.000
17	A	964	VAL	0	-0.022	-0.012	23.963	0.022	0.022	0.000	0.000	0.000	0.000
18	A	965	ALA	0	-0.031	-0.015	27.184	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	966	ARG	1	0.918	0.927	26.630	0.200	0.200	0.000	0.000	0.000	0.000
20	A	967	GLU	-1	-0.893	-0.955	30.894	-0.129	-0.129	0.000	0.000	0.000	0.000
21	A	968	LYS	1	0.838	0.933	31.452	0.129	0.129	0.000	0.000	0.000	0.000
22	A	969	ILE	0	0.021	0.014	28.302	0.002	0.002	0.000	0.000	0.000	0.000
23	A	970	THR	0	-0.027	0.000	32.778	0.005	0.005	0.000	0.000	0.000	0.000
24	A	971	MET	0	0.000	0.002	29.403	0.000	0.000	0.000	0.000	0.000	0.000
25	A	972	SER	0	-0.037	-0.022	34.568	0.005	0.005	0.000	0.000	0.000	0.000
26	A	973	ARG	1	0.838	0.909	35.268	0.089	0.089	0.000	0.000	0.000	0.000
27	A	974	GLU	-1	-0.848	-0.916	33.080	-0.123	-0.123	0.000	0.000	0.000	0.000
28	A	975	LEU	0	-0.088	-0.044	30.045	0.009	0.009	0.000	0.000	0.000	0.000
29	A	976	GLY	0	0.011	-0.011	30.607	0.008	0.008	0.000	0.000	0.000	0.000
30	A	977	GLN	0	-0.008	-0.013	27.070	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	978	GLY	0	0.068	0.044	24.309	0.008	0.008	0.000	0.000	0.000	0.000
32	A	979	SER	0	-0.068	-0.044	19.859	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	980	PHE	0	0.049	0.016	15.134	0.003	0.003	0.000	0.000	0.000	0.000
34	A	981	GLY	0	0.044	0.021	21.371	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	982	MET	0	-0.087	0.018	25.020	0.005	0.005	0.000	0.000	0.000	0.000
36	A	983	VAL	0	0.051	0.039	25.186	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	984	TYR	0	-0.021	-0.042	27.826	0.012	0.012	0.000	0.000	0.000	0.000
38	A	985	GLU	-1	-0.725	-0.833	29.921	-0.087	-0.087	0.000	0.000	0.000	0.000
39	A	986	GLY	0	0.018	-0.014	32.456	0.000	0.000	0.000	0.000	0.000	0.000
40	A	987	VAL	0	-0.055	-0.013	33.565	0.005	0.005	0.000	0.000	0.000	0.000
41	A	988	ALA	0	0.028	0.018	30.465	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	989	LYS	1	0.883	0.923	32.433	0.092	0.092	0.000	0.000	0.000	0.000
43	A	990	GLY	0	-0.044	-0.023	32.264	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	991	VAL	0	0.018	0.012	28.157	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	992	VAL	0	0.032	0.033	28.854	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	993	LYS	1	0.801	0.878	31.363	0.062	0.062	0.000	0.000	0.000	0.000
47	A	994	ASP	-1	-0.853	-0.916	33.296	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	995	GLU	-1	-0.818	-0.894	34.589	-0.069	-0.069	0.000	0.000	0.000	0.000
49	A	996	PRO	0	-0.095	-0.034	35.640	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	997	GLU	-1	-0.915	-0.983	35.575	-0.083	-0.083	0.000	0.000	0.000	0.000
51	A	998	THR	0	0.020	0.009	31.684	0.003	0.003	0.000	0.000	0.000	0.000
52	A	999	ARG	1	0.848	0.913	33.476	0.068	0.068	0.000	0.000	0.000	0.000
53	A	1000	VAL	0	-0.008	-0.010	28.765	0.000	0.000	0.000	0.000	0.000	0.000
54	A	1001	ALA	0	0.015	0.010	26.990	0.005	0.005	0.000	0.000	0.000	0.000
55	A	1002	ILE	0	-0.022	-0.025	26.450	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	1003	LYS	1	0.804	0.897	19.035	0.262	0.262	0.000	0.000	0.000	0.000
57	A	1004	THR	0	-0.052	-0.042	23.973	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	1005	VAL	0	0.003	0.007	20.106	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	1006	ASN	0	-0.009	-0.016	23.040	0.019	0.019	0.000	0.000	0.000	0.000
60	A	1007	GLU	-1	-0.880	-0.941	24.675	-0.199	-0.199	0.000	0.000	0.000	0.000
61	A	1008	ALA	0	-0.055	-0.030	26.709	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	1009	ALA	0	-0.002	0.021	21.051	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	1010	SER	0	-0.014	-0.041	19.050	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	1011	MET	0	0.003	-0.023	18.807	0.000	0.000	0.000	0.000	0.000	0.000
65	A	1012	ARG	1	0.790	0.880	9.642	1.242	1.242	0.000	0.000	0.000	0.000
66	A	1013	GLU	-1	-0.766	-0.846	14.930	-0.448	-0.448	0.000	0.000	0.000	0.000
67	A	1014	ARG	1	0.832	0.898	16.661	0.309	0.309	0.000	0.000	0.000	0.000
68	A	1015	ILE	0	-0.017	0.005	12.433	0.016	0.016	0.000	0.000	0.000	0.000
69	A	1016	GLU	-1	-0.821	-0.905	11.139	-1.002	-1.002	0.000	0.000	0.000	0.000
70	A	1017	PHE	0	-0.024	-0.007	12.964	0.005	0.005	0.000	0.000	0.000	0.000
71	A	1018	LEU	0	-0.014	-0.014	15.371	0.030	0.030	0.000	0.000	0.000	0.000
72	A	1019	ASN	0	-0.029	-0.011	9.737	0.103	0.103	0.000	0.000	0.000	0.000
73	A	1020	GLU	-1	-0.926	-0.964	10.726	-0.673	-0.673	0.000	0.000	0.000	0.000
74	A	1021	ALA	0	-0.032	-0.025	12.710	0.072	0.072	0.000	0.000	0.000	0.000
75	A	1022	SER	0	-0.015	-0.040	12.392	0.069	0.069	0.000	0.000	0.000	0.000
76	A	1023	VAL	0	-0.028	0.013	9.758	0.029	0.029	0.000	0.000	0.000	0.000
77	A	1024	MET	0	-0.027	-0.020	12.419	0.062	0.062	0.000	0.000	0.000	0.000
78	A	1025	LYS	1	0.793	0.904	15.579	0.391	0.391	0.000	0.000	0.000	0.000
79	A	1026	GLU	-1	-0.978	-0.979	13.258	-0.207	-0.207	0.000	0.000	0.000	0.000
80	A	1027	PHE	0	-0.058	-0.027	13.969	0.033	0.033	0.000	0.000	0.000	0.000
81	A	1028	ASN	0	0.019	-0.004	18.774	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	1029	CYS	0	0.004	0.027	22.160	0.017	0.017	0.000	0.000	0.000	0.000
83	A	1030	HIS	0	0.045	0.023	23.805	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	1031	HIS	0	-0.018	-0.047	25.513	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	1032	VAL	0	-0.018	-0.006	19.484	0.006	0.006	0.000	0.000	0.000	0.000
86	A	1033	VAL	0	-0.030	-0.005	22.825	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	1034	ARG	1	0.938	0.956	21.803	0.060	0.060	0.000	0.000	0.000	0.000
88	A	1035	LEU	0	0.003	0.004	18.086	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	1036	LEU	0	-0.056	-0.042	21.777	0.013	0.013	0.000	0.000	0.000	0.000
90	A	1037	GLY	0	0.027	0.011	23.293	0.009	0.009	0.000	0.000	0.000	0.000
91	A	1038	VAL	0	-0.032	-0.004	18.840	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	1039	VAL	0	-0.012	0.007	22.190	0.016	0.016	0.000	0.000	0.000	0.000
93	A	1040	SER	0	-0.033	-0.062	20.365	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	1041	GLN	0	-0.043	-0.008	22.171	0.002	0.002	0.000	0.000	0.000	0.000
95	A	1042	GLY	0	-0.009	0.002	25.367	0.016	0.016	0.000	0.000	0.000	0.000
96	A	1043	GLN	0	-0.077	-0.005	25.659	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	1044	PRO	0	0.053	0.004	26.103	0.015	0.015	0.000	0.000	0.000	0.000
98	A	1045	THR	0	0.047	0.015	20.065	0.006	0.006	0.000	0.000	0.000	0.000
99	A	1046	LEU	0	-0.038	-0.023	23.446	0.009	0.009	0.000	0.000	0.000	0.000
100	A	1047	VAL	0	0.015	0.018	18.994	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	1048	ILE	0	-0.044	-0.025	22.272	0.017	0.017	0.000	0.000	0.000	0.000
102	A	1049	MET	0	0.030	0.024	20.567	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	1050	GLU	-1	-0.758	-0.864	24.843	-0.075	-0.075	0.000	0.000	0.000	0.000
104	A	1051	LEU	0	-0.046	-0.015	27.192	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	1052	MET	0	-0.018	0.008	27.471	0.008	0.008	0.000	0.000	0.000	0.000
106	A	1053	THR	0	-0.054	-0.080	30.557	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	1054	ARG	1	0.792	0.908	33.501	0.046	0.046	0.000	0.000	0.000	0.000
108	A	1055	GLY	0	-0.006	0.014	30.984	0.003	0.003	0.000	0.000	0.000	0.000
109	A	1056	ASP	-1	-0.688	-0.822	28.150	-0.066	-0.066	0.000	0.000	0.000	0.000
110	A	1057	LEU	0	0.048	0.000	29.130	0.006	0.006	0.000	0.000	0.000	0.000
111	A	1058	LYS	1	0.757	0.894	29.150	0.039	0.039	0.000	0.000	0.000	0.000
112	A	1059	SER	0	-0.050	-0.072	31.556	0.004	0.004	0.000	0.000	0.000	0.000
113	A	1060	TYR	0	0.005	0.016	33.493	0.005	0.005	0.000	0.000	0.000	0.000
114	A	1061	LEU	0	0.000	0.009	32.830	0.004	0.004	0.000	0.000	0.000	0.000
115	A	1062	ARG	1	0.830	0.897	33.312	0.033	0.033	0.000	0.000	0.000	0.000
116	A	1063	SER	0	-0.092	-0.049	37.668	0.001	0.001	0.000	0.000	0.000	0.000
117	A	1064	LEU	0	0.016	0.003	38.802	0.002	0.002	0.000	0.000	0.000	0.000
118	A	1065	ARG	1	0.838	0.895	39.081	0.015	0.015	0.000	0.000	0.000	0.000
119	A	1066	PRO	0	0.002	0.001	42.361	0.002	0.002	0.000	0.000	0.000	0.000
120	A	1067	ALA	0	0.028	0.021	44.849	0.001	0.001	0.000	0.000	0.000	0.000
121	A	1068	MET	0	-0.004	0.003	43.153	0.002	0.002	0.000	0.000	0.000	0.000
122	A	1069	ALA	0	-0.046	-0.013	47.644	0.001	0.001	0.000	0.000	0.000	0.000
123	A	1070	ASN	0	-0.075	-0.047	49.032	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1071	ASN	0	-0.008	-0.002	51.002	0.001	0.001	0.000	0.000	0.000	0.000
125	A	1072	PRO	0	0.035	0.011	51.489	0.000	0.000	0.000	0.000	0.000	0.000
126	A	1073	VAL	0	-0.043	-0.009	52.659	0.001	0.001	0.000	0.000	0.000	0.000
127	A	1074	LEU	0	-0.075	-0.021	47.237	0.000	0.000	0.000	0.000	0.000	0.000
128	A	1075	ALA	0	0.026	0.013	47.683	0.001	0.001	0.000	0.000	0.000	0.000
129	A	1076	PRO	0	0.022	-0.006	42.957	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	1077	PRO	0	0.008	0.001	39.128	0.001	0.001	0.000	0.000	0.000	0.000
131	A	1078	SER	0	0.025	0.012	41.684	0.002	0.002	0.000	0.000	0.000	0.000
132	A	1079	LEU	0	0.069	0.017	39.300	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1080	SER	0	0.017	0.013	39.285	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1081	LYS	1	1.000	0.993	38.666	0.012	0.012	0.000	0.000	0.000	0.000
135	A	1082	MET	0	-0.028	-0.005	36.141	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	1083	ILE	0	0.028	0.009	34.621	0.001	0.001	0.000	0.000	0.000	0.000
137	A	1084	GLN	0	0.040	0.009	33.941	0.007	0.007	0.000	0.000	0.000	0.000
138	A	1085	MET	0	-0.004	-0.002	32.113	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	1086	ALA	0	-0.020	-0.006	30.322	0.000	0.000	0.000	0.000	0.000	0.000
140	A	1087	GLY	0	0.057	0.003	29.128	0.005	0.005	0.000	0.000	0.000	0.000
141	A	1088	GLU	-1	-0.822	-0.877	28.751	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	1089	ILE	0	-0.012	-0.014	25.128	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	1090	ALA	0	-0.012	-0.016	24.489	0.003	0.003	0.000	0.000	0.000	0.000
144	A	1091	ASP	-1	-0.712	-0.841	24.331	0.021	0.021	0.000	0.000	0.000	0.000
145	A	1092	GLY	0	0.048	0.025	22.955	0.002	0.002	0.000	0.000	0.000	0.000
146	A	1093	MET	0	-0.053	-0.026	17.845	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	1094	ALA	0	-0.025	-0.013	19.539	0.020	0.020	0.000	0.000	0.000	0.000
148	A	1095	TYR	0	0.053	0.039	18.621	0.011	0.011	0.000	0.000	0.000	0.000
149	A	1096	LEU	0	0.025	0.013	15.710	0.008	0.008	0.000	0.000	0.000	0.000
150	A	1097	ASN	0	-0.047	-0.023	15.405	0.029	0.029	0.000	0.000	0.000	0.000
151	A	1098	ALA	0	-0.012	0.013	15.957	0.045	0.045	0.000	0.000	0.000	0.000
152	A	1099	ASN	0	-0.074	-0.040	14.595	0.019	0.019	0.000	0.000	0.000	0.000
153	A	1100	LYS	1	0.861	0.927	11.191	-0.241	-0.241	0.000	0.000	0.000	0.000
154	A	1101	PHE	0	0.051	0.040	9.539	0.081	0.081	0.000	0.000	0.000	0.000
155	A	1102	VAL	0	-0.070	-0.036	11.333	0.030	0.030	0.000	0.000	0.000	0.000
156	A	1103	HIS	0	0.037	0.014	13.103	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	1104	ARG	1	0.887	0.938	9.669	-0.426	-0.426	0.000	0.000	0.000	0.000
158	A	1105	ASP	-1	-0.773	-0.851	15.938	-0.078	-0.078	0.000	0.000	0.000	0.000
159	A	1106	LEU	0	0.018	0.039	18.754	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	1107	ALA	0	0.045	-0.014	21.314	0.012	0.012	0.000	0.000	0.000	0.000
161	A	1108	ALA	0	0.045	0.030	24.751	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	1109	ARG	1	0.741	0.845	22.251	0.046	0.046	0.000	0.000	0.000	0.000
163	A	1110	ASN	0	-0.037	-0.012	21.021	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	1111	CYS	0	-0.037	0.004	23.268	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1112	MET	0	-0.011	0.001	25.450	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	1113	VAL	0	0.013	0.002	28.002	0.007	0.007	0.000	0.000	0.000	0.000
167	A	1114	ALA	0	0.050	0.021	31.296	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	1115	GLU	-1	-0.823	-0.882	32.700	-0.048	-0.048	0.000	0.000	0.000	0.000
169	A	1116	ASP	-1	-0.891	-0.930	34.727	-0.038	-0.038	0.000	0.000	0.000	0.000
170	A	1117	PHE	0	-0.096	-0.070	35.452	0.004	0.004	0.000	0.000	0.000	0.000
171	A	1118	THR	0	0.003	0.017	30.419	0.004	0.004	0.000	0.000	0.000	0.000
172	A	1119	VAL	0	-0.045	-0.043	28.158	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	1120	LYS	1	0.822	0.902	25.517	0.068	0.068	0.000	0.000	0.000	0.000
174	A	1121	ILE	0	-0.049	-0.032	19.835	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	1122	GLY	0	-0.004	-0.002	22.547	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	1123	ASP	-1	-0.783	-0.877	19.149	-0.189	-0.189	0.000	0.000	0.000	0.000
177	A	1124	PHE	0	0.076	0.032	15.928	0.014	0.014	0.000	0.000	0.000	0.000
178	A	1125	GLY	0	0.000	-0.009	17.999	0.002	0.002	0.000	0.000	0.000	0.000
179	A	1126	MET	0	0.024	0.017	20.027	0.006	0.006	0.000	0.000	0.000	0.000
180	A	1127	THR	0	-0.067	-0.030	22.112	0.009	0.009	0.000	0.000	0.000	0.000
181	A	1128	ARG	1	0.926	0.959	24.243	0.073	0.073	0.000	0.000	0.000	0.000
182	A	1129	ASP	-1	-0.790	-0.893	27.120	-0.102	-0.102	0.000	0.000	0.000	0.000
183	A	1130	ILE	0	-0.077	-0.044	28.141	0.005	0.005	0.000	0.000	0.000	0.000
184	A	1131	TYR	0	-0.055	-0.056	27.071	0.013	0.013	0.000	0.000	0.000	0.000
185	A	1132	GLU	-1	-0.877	-0.930	24.544	-0.123	-0.123	0.000	0.000	0.000	0.000
186	A	1133	THR	0	-0.056	-0.040	26.170	0.005	0.005	0.000	0.000	0.000	0.000
187	A	1134	ASP	-1	-0.836	-0.876	25.960	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	1135	TYR	0	-0.080	-0.067	20.107	0.010	0.010	0.000	0.000	0.000	0.000
189	A	1136	TYR	0	-0.051	-0.061	23.163	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	1137	ARG	1	0.955	0.993	20.071	0.131	0.131	0.000	0.000	0.000	0.000
191	A	1138	LYS	1	0.959	0.991	20.323	-0.096	-0.096	0.000	0.000	0.000	0.000
192	A	1139	GLY	0	-0.031	-0.016	21.091	0.000	0.000	0.000	0.000	0.000	0.000
193	A	1140	GLY	0	-0.025	-0.018	23.067	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1141	LYS	1	0.900	0.952	17.157	-0.046	-0.046	0.000	0.000	0.000	0.000
195	A	1142	GLY	0	0.041	0.014	16.791	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	1143	LEU	0	-0.018	-0.009	17.835	0.032	0.032	0.000	0.000	0.000	0.000
197	A	1144	LEU	0	0.041	0.008	16.152	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	1145	PRO	0	0.083	0.072	19.057	0.003	0.003	0.000	0.000	0.000	0.000
199	A	1146	VAL	0	-0.008	-0.041	22.075	0.017	0.017	0.000	0.000	0.000	0.000
200	A	1147	ARG	1	0.773	0.880	23.768	0.010	0.010	0.000	0.000	0.000	0.000
201	A	1148	TRP	0	-0.010	-0.021	23.284	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	1149	MET	0	-0.075	-0.002	18.483	0.004	0.004	0.000	0.000	0.000	0.000
203	A	1150	SER	0	0.040	0.030	20.287	0.002	0.002	0.000	0.000	0.000	0.000
204	A	1151	PRO	0	0.032	0.004	22.440	0.004	0.004	0.000	0.000	0.000	0.000
205	A	1152	GLU	-1	-0.695	-0.839	19.581	0.204	0.204	0.000	0.000	0.000	0.000
206	A	1153	SER	0	-0.021	-0.004	17.867	0.015	0.015	0.000	0.000	0.000	0.000
207	A	1154	LEU	0	-0.073	-0.031	18.761	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	1155	LYS	1	0.868	0.920	21.499	-0.183	-0.183	0.000	0.000	0.000	0.000
209	A	1156	ASP	-1	-0.901	-0.961	18.507	0.269	0.269	0.000	0.000	0.000	0.000
210	A	1157	GLY	0	-0.032	0.004	15.853	0.043	0.043	0.000	0.000	0.000	0.000
211	A	1158	VAL	0	-0.046	-0.017	14.006	0.046	0.046	0.000	0.000	0.000	0.000
212	A	1159	PHE	0	0.042	0.012	13.355	-0.081	-0.081	0.000	0.000	0.000	0.000
213	A	1160	THR	0	-0.016	-0.019	13.446	0.075	0.075	0.000	0.000	0.000	0.000
214	A	1161	THR	0	0.075	0.021	15.428	-0.041	-0.041	0.000	0.000	0.000	0.000
215	A	1162	TYR	0	0.050	0.005	17.469	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	1163	SER	0	0.030	0.023	17.731	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	1164	ASP	-1	-0.771	-0.873	16.775	0.095	0.095	0.000	0.000	0.000	0.000
218	A	1165	VAL	0	0.004	0.007	19.821	-0.025	-0.025	0.000	0.000	0.000	0.000
219	A	1166	TRP	0	-0.002	0.009	22.734	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	1167	SER	0	-0.034	-0.040	21.834	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	1168	PHE	0	0.029	0.013	23.877	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	1169	GLY	0	0.042	0.021	25.499	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	1170	VAL	0	-0.046	-0.025	26.877	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	1171	VAL	0	0.009	0.021	25.678	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	1172	LEU	0	0.000	0.008	28.665	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	1173	TRP	0	0.013	-0.012	31.452	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	1174	GLU	-1	-0.789	-0.900	28.576	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	1175	ILE	0	0.006	0.003	30.937	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	1176	ALA	0	-0.010	-0.011	34.397	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	1177	THR	0	-0.048	-0.023	35.366	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	1178	LEU	0	-0.058	-0.036	37.172	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	1179	ALA	0	-0.001	-0.007	32.890	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	1180	GLU	-1	-0.779	-0.839	34.456	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	1181	GLN	0	0.005	-0.007	30.367	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	1182	PRO	0	0.039	0.021	29.217	0.003	0.003	0.000	0.000	0.000	0.000
236	A	1183	TYR	0	0.019	-0.005	28.814	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	1184	GLN	0	0.024	0.009	33.825	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	1185	GLY	0	-0.005	0.011	36.082	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	1186	LEU	0	-0.040	0.002	33.804	0.003	0.003	0.000	0.000	0.000	0.000
240	A	1187	SER	0	0.035	0.000	33.103	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	1188	ASN	0	0.074	0.013	27.518	0.008	0.008	0.000	0.000	0.000	0.000
242	A	1189	GLU	-1	-0.836	-0.903	28.168	0.041	0.041	0.000	0.000	0.000	0.000
243	A	1190	GLN	0	0.039	0.032	29.917	0.005	0.005	0.000	0.000	0.000	0.000
244	A	1191	VAL	0	0.010	0.018	27.886	0.006	0.006	0.000	0.000	0.000	0.000
245	A	1192	LEU	0	-0.012	0.000	24.609	0.010	0.010	0.000	0.000	0.000	0.000
246	A	1193	ARG	1	0.821	0.879	27.582	-0.050	-0.050	0.000	0.000	0.000	0.000
247	A	1194	PHE	0	0.006	0.008	30.342	0.007	0.007	0.000	0.000	0.000	0.000
248	A	1195	VAL	0	0.047	0.027	26.574	0.005	0.005	0.000	0.000	0.000	0.000
249	A	1196	MET	0	-0.048	-0.016	25.251	0.016	0.016	0.000	0.000	0.000	0.000
250	A	1197	GLU	-1	-0.866	-0.885	27.989	0.083	0.083	0.000	0.000	0.000	0.000
251	A	1198	GLY	0	-0.020	-0.002	30.641	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	1199	GLY	0	-0.023	0.005	32.103	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	1200	LEU	0	-0.051	-0.042	31.432	0.004	0.004	0.000	0.000	0.000	0.000
254	A	1201	LEU	0	-0.032	-0.006	30.820	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	1202	ASP	-1	-0.912	-0.952	34.533	0.034	0.034	0.000	0.000	0.000	0.000
256	A	1203	LYS	1	0.826	0.914	37.653	-0.028	-0.028	0.000	0.000	0.000	0.000
257	A	1204	PRO	0	0.011	0.002	37.277	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	1205	ASP	-1	-0.873	-0.940	40.095	0.012	0.012	0.000	0.000	0.000	0.000
259	A	1206	ASN	0	-0.089	-0.053	43.127	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	1207	CYS	0	-0.012	0.015	38.915	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	1208	PRO	0	0.001	-0.011	40.205	0.002	0.002	0.000	0.000	0.000	0.000
262	A	1209	ASP	-1	-0.848	-0.926	40.288	0.030	0.030	0.000	0.000	0.000	0.000
263	A	1210	MET	0	0.074	0.057	37.169	0.002	0.002	0.000	0.000	0.000	0.000
264	A	1211	LEU	0	0.041	0.011	35.171	0.003	0.003	0.000	0.000	0.000	0.000
265	A	1212	PHE	0	0.001	-0.018	35.209	0.004	0.004	0.000	0.000	0.000	0.000
266	A	1213	GLU	-1	-0.941	-0.973	35.763	0.049	0.049	0.000	0.000	0.000	0.000
267	A	1214	LEU	0	0.014	0.010	30.311	0.007	0.007	0.000	0.000	0.000	0.000
268	A	1215	MET	0	-0.011	0.005	31.372	0.007	0.007	0.000	0.000	0.000	0.000
269	A	1216	ARG	1	0.941	0.969	31.186	-0.049	-0.049	0.000	0.000	0.000	0.000
270	A	1217	MET	0	-0.010	0.010	31.018	0.008	0.008	0.000	0.000	0.000	0.000
271	A	1218	CYS	0	-0.062	-0.031	27.258	0.011	0.011	0.000	0.000	0.000	0.000
272	A	1219	TRP	0	-0.045	-0.033	26.932	0.006	0.006	0.000	0.000	0.000	0.000
273	A	1220	GLN	0	0.034	0.034	28.485	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	1221	TYR	0	-0.027	-0.037	27.499	0.016	0.016	0.000	0.000	0.000	0.000
275	A	1222	ASN	0	-0.032	-0.036	26.402	0.020	0.020	0.000	0.000	0.000	0.000
276	A	1223	PRO	0	0.060	0.015	21.601	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	1224	LYS	1	0.925	0.955	21.356	-0.305	-0.305	0.000	0.000	0.000	0.000
278	A	1225	MET	0	-0.052	0.001	24.522	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	1226	ARG	1	0.700	0.843	22.131	-0.179	-0.179	0.000	0.000	0.000	0.000
280	A	1227	PRO	0	0.008	0.022	26.127	0.009	0.009	0.000	0.000	0.000	0.000
281	A	1228	SER	0	0.008	-0.046	23.069	0.001	0.001	0.000	0.000	0.000	0.000
282	A	1229	PHE	0	0.060	0.003	20.426	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	1230	LEU	0	0.038	0.025	23.552	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	1231	GLU	-1	-0.875	-0.901	26.186	0.116	0.116	0.000	0.000	0.000	0.000
285	A	1232	ILE	0	-0.027	-0.007	26.190	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	1233	ILE	0	0.044	0.041	26.250	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	1234	SER	0	-0.006	-0.008	30.243	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	1235	SER	0	-0.136	-0.074	32.339	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	1236	ILE	0	0.038	0.008	31.760	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	1237	LYS	1	0.871	0.957	33.549	-0.052	-0.052	0.000	0.000	0.000	0.000
291	A	1238	GLU	-1	-0.954	-0.985	35.234	0.027	0.027	0.000	0.000	0.000	0.000
292	A	1239	GLU	-1	-0.993	-0.998	37.950	0.021	0.021	0.000	0.000	0.000	0.000
293	A	1240	MET	0	-0.099	-0.002	32.362	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	1241	GLU	-1	-0.920	-0.966	37.089	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	1242	PRO	0	-0.018	-0.027	37.438	0.001	0.001	0.000	0.000	0.000	0.000
296	A	1243	GLY	0	0.009	0.003	37.416	0.001	0.001	0.000	0.000	0.000	0.000
297	A	1244	PHE	0	0.049	0.023	29.588	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	1245	ARG	1	0.900	0.945	32.787	-0.017	-0.017	0.000	0.000	0.000	0.000
299	A	1246	GLU	-1	-0.959	-0.974	33.807	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	1247	VAL	0	-0.019	0.003	31.006	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	1248	SER	0	-0.072	-0.039	28.666	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	1249	PHE	0	0.035	0.007	22.077	0.001	0.001	0.000	0.000	0.000	0.000
303	A	1250	TYR	0	-0.038	-0.018	26.153	0.006	0.006	0.000	0.000	0.000	0.000
304	A	1251	TYR	0	-0.047	-0.025	27.978	0.008	0.008	0.000	0.000	0.000	0.000
305	A	1252	SER	0	0.006	0.008	26.471	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	1253	GLU	-1	-0.961	-0.993	27.265	0.016	0.016	0.000	0.000	0.000	0.000
307	A	1254	GLU	-1	-0.949	-0.974	22.778	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	1255	ASN	0	-0.125	-0.061	23.355	0.025	0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:948:PRO)