FMO DATABASE

FMODB ID: 39Y7L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4675944.315817
FMO2-HF: Nuclear repulsion	4549363.089932
FMO2-HF: Total energy	-126581.225885
FMO2-MP2: Total energy	-126937.751643

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.
-4.342	-0.937	2.403	-2.243	-3.565	-0.018

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 : -0.010 / q_NPA : -0.026

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	-0.037	-0.017	3.882	-0.472	0.833	-0.015	-0.589	-0.701	0.000
4	A	951	PHE	0	-0.038	-0.021	3.974	-0.090	0.172	-0.001	-0.052	-0.209	0.000
5	A	952	SER	0	-0.004	-0.007	2.538	-2.266	-0.435	2.411	-1.850	-2.392	-0.018
6	A	953	ALA	0	0.016	0.010	3.542	0.654	0.661	0.008	0.248	-0.263	0.000
7	A	954	ALA	0	0.002	0.002	5.882	-0.068	-0.068	0.000	0.000	0.000	0.000
8	A	955	ASP	-1	-0.825	-0.898	9.419	-1.044	-1.044	0.000	0.000	0.000	0.000
9	A	956	VAL	0	-0.079	-0.050	11.489	0.135	0.135	0.000	0.000	0.000	0.000
10	A	957	TYR	0	0.053	0.025	12.445	-0.072	-0.072	0.000	0.000	0.000	0.000
11	A	958	VAL	0	-0.048	-0.025	15.008	0.042	0.042	0.000	0.000	0.000	0.000
12	A	959	PRO	0	-0.030	-0.014	17.417	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	960	ASP	-1	-0.749	-0.858	17.565	-0.300	-0.300	0.000	0.000	0.000	0.000
14	A	961	GLU	-1	-0.903	-0.957	20.266	-0.201	-0.201	0.000	0.000	0.000	0.000
15	A	962	TRP	0	-0.014	-0.006	19.836	0.009	0.009	0.000	0.000	0.000	0.000
16	A	963	GLU	-1	-0.812	-0.885	21.737	-0.269	-0.269	0.000	0.000	0.000	0.000
17	A	964	VAL	0	-0.047	-0.025	23.695	0.021	0.021	0.000	0.000	0.000	0.000
18	A	965	ALA	0	-0.010	-0.008	27.179	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	966	ARG	1	0.901	0.938	26.356	0.195	0.195	0.000	0.000	0.000	0.000
20	A	967	GLU	-1	-0.891	-0.959	30.807	-0.127	-0.127	0.000	0.000	0.000	0.000
21	A	968	LYS	1	0.801	0.916	30.933	0.130	0.130	0.000	0.000	0.000	0.000
22	A	969	ILE	0	-0.007	0.002	28.632	0.003	0.003	0.000	0.000	0.000	0.000
23	A	970	THR	0	-0.031	-0.007	32.993	0.003	0.003	0.000	0.000	0.000	0.000
24	A	971	MET	0	0.010	0.014	29.677	0.002	0.002	0.000	0.000	0.000	0.000
25	A	972	SER	0	-0.058	-0.032	34.802	0.007	0.007	0.000	0.000	0.000	0.000
26	A	973	ARG	1	0.836	0.910	35.713	0.100	0.100	0.000	0.000	0.000	0.000
27	A	974	GLU	-1	-0.811	-0.889	33.167	-0.129	-0.129	0.000	0.000	0.000	0.000
28	A	975	LEU	0	-0.097	-0.050	30.163	0.009	0.009	0.000	0.000	0.000	0.000
29	A	976	GLY	0	0.019	0.001	30.532	0.008	0.008	0.000	0.000	0.000	0.000
30	A	977	GLN	0	-0.015	-0.015	27.025	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	978	GLY	0	0.070	0.041	24.286	0.007	0.007	0.000	0.000	0.000	0.000
32	A	979	SER	0	-0.068	-0.048	19.765	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	980	PHE	0	0.048	0.026	15.418	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	981	GLY	0	0.008	0.004	21.631	0.001	0.001	0.000	0.000	0.000	0.000
35	A	982	MET	0	-0.065	0.018	25.346	0.001	0.001	0.000	0.000	0.000	0.000
36	A	983	VAL	0	0.038	0.029	25.506	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	984	TYR	0	-0.029	-0.047	28.244	0.012	0.012	0.000	0.000	0.000	0.000
38	A	985	GLU	-1	-0.744	-0.844	30.257	-0.098	-0.098	0.000	0.000	0.000	0.000
39	A	986	GLY	0	0.020	-0.008	32.841	0.002	0.002	0.000	0.000	0.000	0.000
40	A	987	VAL	0	-0.039	-0.003	33.980	0.002	0.002	0.000	0.000	0.000	0.000
41	A	988	ALA	0	0.037	0.021	30.895	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	989	LYS	1	0.884	0.923	32.836	0.095	0.095	0.000	0.000	0.000	0.000
43	A	990	GLY	0	-0.016	-0.014	33.042	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	991	VAL	0	-0.017	-0.016	28.631	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	992	VAL	0	0.064	0.045	28.928	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	993	LYS	1	0.792	0.873	31.288	0.071	0.071	0.000	0.000	0.000	0.000
47	A	994	ASP	-1	-0.830	-0.904	33.022	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	995	GLU	-1	-0.828	-0.875	34.495	-0.084	-0.084	0.000	0.000	0.000	0.000
49	A	996	PRO	0	-0.063	-0.035	35.812	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	997	GLU	-1	-0.904	-0.965	35.552	-0.088	-0.088	0.000	0.000	0.000	0.000
51	A	998	THR	0	0.009	0.006	31.451	0.003	0.003	0.000	0.000	0.000	0.000
52	A	999	ARG	1	0.818	0.891	33.794	0.080	0.080	0.000	0.000	0.000	0.000
53	A	1000	VAL	0	0.003	-0.003	29.114	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	1001	ALA	0	0.012	0.009	27.178	0.005	0.005	0.000	0.000	0.000	0.000
55	A	1002	ILE	0	-0.022	-0.017	26.891	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	1003	LYS	1	0.815	0.893	19.301	0.291	0.291	0.000	0.000	0.000	0.000
57	A	1004	THR	0	-0.052	-0.052	24.656	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	1005	VAL	0	0.008	0.013	20.076	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	1006	ASN	0	-0.012	-0.019	23.134	0.023	0.023	0.000	0.000	0.000	0.000
60	A	1007	GLU	-1	-0.867	-0.918	24.467	-0.192	-0.192	0.000	0.000	0.000	0.000
61	A	1008	ALA	0	-0.036	-0.026	26.254	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	1009	ALA	0	0.009	0.028	20.957	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	1010	SER	0	-0.044	-0.061	18.521	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	1011	MET	0	0.008	-0.020	18.434	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	1012	ARG	1	0.795	0.891	8.980	1.185	1.185	0.000	0.000	0.000	0.000
66	A	1013	GLU	-1	-0.758	-0.842	14.499	-0.420	-0.420	0.000	0.000	0.000	0.000
67	A	1014	ARG	1	0.815	0.899	16.595	0.276	0.276	0.000	0.000	0.000	0.000
68	A	1015	ILE	0	-0.005	0.007	11.994	0.016	0.016	0.000	0.000	0.000	0.000
69	A	1016	GLU	-1	-0.832	-0.916	10.968	-0.971	-0.971	0.000	0.000	0.000	0.000
70	A	1017	PHE	0	-0.015	-0.004	13.012	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	1018	LEU	0	-0.015	-0.009	15.438	0.031	0.031	0.000	0.000	0.000	0.000
72	A	1019	ASN	0	-0.020	0.001	9.943	0.092	0.092	0.000	0.000	0.000	0.000
73	A	1020	GLU	-1	-0.925	-0.965	11.328	-0.692	-0.692	0.000	0.000	0.000	0.000
74	A	1021	ALA	0	-0.025	-0.026	13.167	0.056	0.056	0.000	0.000	0.000	0.000
75	A	1022	SER	0	-0.013	-0.041	12.780	0.061	0.061	0.000	0.000	0.000	0.000
76	A	1023	VAL	0	-0.028	0.003	9.888	0.019	0.019	0.000	0.000	0.000	0.000
77	A	1024	MET	0	-0.042	-0.016	12.632	0.064	0.064	0.000	0.000	0.000	0.000
78	A	1025	LYS	1	0.788	0.896	15.875	0.386	0.386	0.000	0.000	0.000	0.000
79	A	1026	GLU	-1	-0.958	-0.966	12.802	-0.278	-0.278	0.000	0.000	0.000	0.000
80	A	1027	PHE	0	-0.066	-0.035	14.068	0.031	0.031	0.000	0.000	0.000	0.000
81	A	1028	ASN	0	0.029	-0.001	18.960	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	1029	CYS	0	-0.014	0.039	21.922	0.014	0.014	0.000	0.000	0.000	0.000
83	A	1030	HIS	0	0.081	0.043	23.785	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	1031	HIS	0	-0.025	-0.048	25.666	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	1032	VAL	0	-0.014	-0.013	19.449	0.001	0.001	0.000	0.000	0.000	0.000
86	A	1033	VAL	0	-0.019	-0.003	22.662	0.005	0.005	0.000	0.000	0.000	0.000
87	A	1034	ARG	1	0.886	0.941	21.857	0.083	0.083	0.000	0.000	0.000	0.000
88	A	1035	LEU	0	0.003	-0.002	18.585	0.001	0.001	0.000	0.000	0.000	0.000
89	A	1036	LEU	0	-0.043	-0.031	22.119	0.016	0.016	0.000	0.000	0.000	0.000
90	A	1037	GLY	0	0.016	0.006	23.687	0.011	0.011	0.000	0.000	0.000	0.000
91	A	1038	VAL	0	-0.018	-0.002	19.244	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	1039	VAL	0	-0.037	-0.015	22.465	0.019	0.019	0.000	0.000	0.000	0.000
93	A	1040	SER	0	0.008	-0.017	19.933	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	1041	GLN	0	-0.065	-0.027	21.749	0.013	0.013	0.000	0.000	0.000	0.000
95	A	1042	GLY	0	0.007	0.008	24.914	0.016	0.016	0.000	0.000	0.000	0.000
96	A	1043	GLN	0	-0.074	-0.041	25.116	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	1044	PRO	0	0.036	0.012	26.368	0.013	0.013	0.000	0.000	0.000	0.000
98	A	1045	THR	0	0.045	0.012	20.073	0.004	0.004	0.000	0.000	0.000	0.000
99	A	1046	LEU	0	-0.031	-0.018	23.524	0.006	0.006	0.000	0.000	0.000	0.000
100	A	1047	VAL	0	0.005	0.010	19.401	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	1048	ILE	0	-0.045	-0.014	22.744	0.016	0.016	0.000	0.000	0.000	0.000
102	A	1049	MET	0	0.034	0.022	20.700	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	1050	GLU	-1	-0.759	-0.876	25.086	-0.101	-0.101	0.000	0.000	0.000	0.000
104	A	1051	LEU	0	-0.036	-0.013	27.462	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	1052	MET	0	-0.010	0.014	27.126	0.010	0.010	0.000	0.000	0.000	0.000
106	A	1053	THR	0	-0.078	-0.067	30.223	0.000	0.000	0.000	0.000	0.000	0.000
107	A	1054	ARG	1	0.762	0.888	33.251	0.067	0.067	0.000	0.000	0.000	0.000
108	A	1055	GLY	0	-0.004	0.014	30.984	0.004	0.004	0.000	0.000	0.000	0.000
109	A	1056	ASP	-1	-0.690	-0.827	27.968	-0.095	-0.095	0.000	0.000	0.000	0.000
110	A	1057	LEU	0	0.030	-0.005	28.863	0.008	0.008	0.000	0.000	0.000	0.000
111	A	1058	LYS	1	0.744	0.876	29.256	0.074	0.074	0.000	0.000	0.000	0.000
112	A	1059	SER	0	-0.057	-0.080	31.550	0.007	0.007	0.000	0.000	0.000	0.000
113	A	1060	TYR	0	0.013	0.018	33.306	0.007	0.007	0.000	0.000	0.000	0.000
114	A	1061	LEU	0	-0.013	0.006	32.555	0.005	0.005	0.000	0.000	0.000	0.000
115	A	1062	ARG	1	0.827	0.899	33.516	0.059	0.059	0.000	0.000	0.000	0.000
116	A	1063	SER	0	-0.064	-0.043	37.681	0.003	0.003	0.000	0.000	0.000	0.000
117	A	1064	LEU	0	0.020	0.006	38.579	0.003	0.003	0.000	0.000	0.000	0.000
118	A	1065	ARG	1	0.828	0.899	39.206	0.035	0.035	0.000	0.000	0.000	0.000
119	A	1066	PRO	0	-0.005	-0.004	42.280	0.003	0.003	0.000	0.000	0.000	0.000
120	A	1067	ALA	0	0.022	0.018	44.521	0.002	0.002	0.000	0.000	0.000	0.000
121	A	1068	MET	0	0.005	0.001	42.968	0.002	0.002	0.000	0.000	0.000	0.000
122	A	1069	ALA	0	-0.036	-0.008	47.415	0.002	0.002	0.000	0.000	0.000	0.000
123	A	1070	ASN	0	-0.077	-0.043	48.713	0.001	0.001	0.000	0.000	0.000	0.000
124	A	1071	ASN	0	-0.014	-0.013	50.600	0.002	0.002	0.000	0.000	0.000	0.000
125	A	1072	PRO	0	0.034	0.011	51.175	0.000	0.000	0.000	0.000	0.000	0.000
126	A	1073	VAL	0	-0.035	0.000	52.948	0.001	0.001	0.000	0.000	0.000	0.000
127	A	1074	LEU	0	-0.073	-0.024	46.926	0.000	0.000	0.000	0.000	0.000	0.000
128	A	1075	ALA	0	0.010	0.000	47.339	0.002	0.002	0.000	0.000	0.000	0.000
129	A	1076	PRO	0	0.028	0.003	42.586	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	1077	PRO	0	0.006	-0.004	38.685	0.001	0.001	0.000	0.000	0.000	0.000
131	A	1078	SER	0	0.029	0.017	41.190	0.002	0.002	0.000	0.000	0.000	0.000
132	A	1079	LEU	0	0.050	0.009	39.416	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	1080	SER	0	0.039	0.030	39.199	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	1081	LYS	1	0.996	0.995	38.423	0.030	0.030	0.000	0.000	0.000	0.000
135	A	1082	MET	0	-0.039	-0.015	35.951	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	1083	ILE	0	0.028	0.012	34.547	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	1084	GLN	0	0.049	0.006	33.910	0.005	0.005	0.000	0.000	0.000	0.000
138	A	1085	MET	0	-0.002	-0.006	32.077	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	1086	ALA	0	-0.012	-0.002	30.265	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	1087	GLY	0	0.041	-0.002	29.212	0.002	0.002	0.000	0.000	0.000	0.000
141	A	1088	GLU	-1	-0.826	-0.887	28.820	-0.049	-0.049	0.000	0.000	0.000	0.000
142	A	1089	ILE	0	-0.006	-0.013	25.107	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	1090	ALA	0	-0.010	-0.008	24.491	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	1091	ASP	-1	-0.715	-0.849	24.395	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	1092	GLY	0	0.049	0.021	22.823	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	1093	MET	0	-0.054	-0.023	17.735	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	1094	ALA	0	-0.032	-0.016	19.646	0.010	0.010	0.000	0.000	0.000	0.000
148	A	1095	TYR	0	0.074	0.049	18.797	0.004	0.004	0.000	0.000	0.000	0.000
149	A	1096	LEU	0	0.006	0.011	15.489	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	1097	ASN	0	-0.022	-0.018	15.481	0.023	0.023	0.000	0.000	0.000	0.000
151	A	1098	ALA	0	-0.003	0.015	15.951	0.032	0.032	0.000	0.000	0.000	0.000
152	A	1099	ASN	0	-0.032	-0.020	14.772	0.023	0.023	0.000	0.000	0.000	0.000
153	A	1100	LYS	1	0.794	0.897	11.259	-0.054	-0.054	0.000	0.000	0.000	0.000
154	A	1101	PHE	0	0.023	0.024	9.594	0.044	0.044	0.000	0.000	0.000	0.000
155	A	1102	VAL	0	-0.047	-0.034	11.605	0.054	0.054	0.000	0.000	0.000	0.000
156	A	1103	HIS	0	0.038	0.020	13.160	-0.043	-0.043	0.000	0.000	0.000	0.000
157	A	1104	ARG	1	0.878	0.933	9.416	-0.085	-0.085	0.000	0.000	0.000	0.000
158	A	1105	ASP	-1	-0.764	-0.845	16.353	-0.131	-0.131	0.000	0.000	0.000	0.000
159	A	1106	LEU	0	0.009	0.028	19.118	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	1107	ALA	0	0.053	-0.006	21.401	0.017	0.017	0.000	0.000	0.000	0.000
161	A	1108	ALA	0	0.031	0.013	24.810	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	1109	ARG	1	0.745	0.848	22.447	0.095	0.095	0.000	0.000	0.000	0.000
163	A	1110	ASN	0	-0.036	-0.005	20.947	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	1111	CYS	0	-0.032	0.002	22.963	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	1112	MET	0	-0.011	0.006	25.172	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	1113	VAL	0	0.016	0.004	27.741	0.006	0.006	0.000	0.000	0.000	0.000
167	A	1114	ALA	0	0.054	0.029	31.225	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	1115	GLU	-1	-0.792	-0.881	32.674	-0.065	-0.065	0.000	0.000	0.000	0.000
169	A	1116	ASP	-1	-0.876	-0.919	34.448	-0.061	-0.061	0.000	0.000	0.000	0.000
170	A	1117	PHE	0	-0.086	-0.059	35.182	0.005	0.005	0.000	0.000	0.000	0.000
171	A	1118	THR	0	-0.006	0.000	30.148	0.003	0.003	0.000	0.000	0.000	0.000
172	A	1119	VAL	0	-0.041	-0.039	28.256	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	1120	LYS	1	0.791	0.887	25.160	0.102	0.102	0.000	0.000	0.000	0.000
174	A	1121	ILE	0	-0.043	-0.024	19.613	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	1122	GLY	0	0.001	-0.003	22.337	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	1123	ASP	-1	-0.788	-0.890	19.068	-0.229	-0.229	0.000	0.000	0.000	0.000
177	A	1124	PHE	0	0.091	0.035	15.797	0.016	0.016	0.000	0.000	0.000	0.000
178	A	1125	GLY	0	0.000	-0.006	17.738	0.005	0.005	0.000	0.000	0.000	0.000
179	A	1126	MET	0	-0.001	0.013	19.986	0.013	0.013	0.000	0.000	0.000	0.000
180	A	1127	THR	0	-0.066	-0.035	21.757	0.011	0.011	0.000	0.000	0.000	0.000
181	A	1128	ARG	1	0.878	0.942	23.928	0.098	0.098	0.000	0.000	0.000	0.000
182	A	1129	ASP	-1	-0.758	-0.878	27.382	-0.114	-0.114	0.000	0.000	0.000	0.000
183	A	1130	ILE	0	-0.095	-0.051	28.797	0.003	0.003	0.000	0.000	0.000	0.000
184	A	1131	TYR	0	-0.032	-0.039	27.117	0.013	0.013	0.000	0.000	0.000	0.000
185	A	1132	GLU	-1	-0.859	-0.926	24.700	-0.144	-0.144	0.000	0.000	0.000	0.000
186	A	1133	THR	0	-0.054	-0.039	26.302	0.006	0.006	0.000	0.000	0.000	0.000
187	A	1134	ASP	-1	-0.804	-0.856	26.159	-0.064	-0.064	0.000	0.000	0.000	0.000
188	A	1135	TYR	0	-0.108	-0.079	20.224	0.011	0.011	0.000	0.000	0.000	0.000
189	A	1136	TYR	0	-0.067	-0.068	23.272	0.001	0.001	0.000	0.000	0.000	0.000
190	A	1137	ARG	1	0.942	0.980	20.560	0.145	0.145	0.000	0.000	0.000	0.000
191	A	1138	LYS	1	0.906	0.954	20.284	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	1139	GLY	0	0.023	0.015	21.316	0.002	0.002	0.000	0.000	0.000	0.000
193	A	1140	GLY	0	-0.025	-0.011	22.641	0.005	0.005	0.000	0.000	0.000	0.000
194	A	1141	LYS	1	0.913	0.956	17.574	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	1142	GLY	0	0.047	0.022	17.144	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	1143	LEU	0	-0.023	-0.005	18.150	0.030	0.030	0.000	0.000	0.000	0.000
197	A	1144	LEU	0	0.036	0.007	16.192	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	1145	PRO	0	0.088	0.063	19.085	0.013	0.013	0.000	0.000	0.000	0.000
199	A	1146	VAL	0	-0.019	-0.049	22.102	0.014	0.014	0.000	0.000	0.000	0.000
200	A	1147	ARG	1	0.788	0.876	23.800	0.039	0.039	0.000	0.000	0.000	0.000
201	A	1148	TRP	0	-0.005	-0.017	23.509	0.001	0.001	0.000	0.000	0.000	0.000
202	A	1149	MET	0	-0.084	0.004	18.617	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	1150	SER	0	0.061	0.036	20.165	0.009	0.009	0.000	0.000	0.000	0.000
204	A	1151	PRO	0	0.018	0.001	22.506	0.003	0.003	0.000	0.000	0.000	0.000
205	A	1152	GLU	-1	-0.725	-0.845	19.270	0.123	0.123	0.000	0.000	0.000	0.000
206	A	1153	SER	0	-0.025	-0.021	17.676	0.008	0.008	0.000	0.000	0.000	0.000
207	A	1154	LEU	0	-0.072	-0.034	18.931	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	1155	LYS	1	0.847	0.929	21.732	-0.132	-0.132	0.000	0.000	0.000	0.000
209	A	1156	ASP	-1	-0.858	-0.945	18.643	0.191	0.191	0.000	0.000	0.000	0.000
210	A	1157	GLY	0	-0.036	-0.001	15.839	0.042	0.042	0.000	0.000	0.000	0.000
211	A	1158	VAL	0	-0.028	-0.009	13.969	0.004	0.004	0.000	0.000	0.000	0.000
212	A	1159	PHE	0	0.041	0.009	13.365	-0.069	-0.069	0.000	0.000	0.000	0.000
213	A	1160	THR	0	-0.026	-0.017	13.346	0.051	0.051	0.000	0.000	0.000	0.000
214	A	1161	THR	0	0.079	0.026	15.421	-0.029	-0.029	0.000	0.000	0.000	0.000
215	A	1162	TYR	0	0.048	0.014	17.788	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	1163	SER	0	0.025	0.026	17.660	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	1164	ASP	-1	-0.752	-0.864	17.024	-0.040	-0.040	0.000	0.000	0.000	0.000
218	A	1165	VAL	0	0.004	0.010	19.892	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	1166	TRP	0	0.011	0.013	22.893	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	1167	SER	0	-0.055	-0.049	21.793	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	1168	PHE	0	0.031	0.010	23.821	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	1169	GLY	0	0.044	0.017	25.482	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	1170	VAL	0	-0.059	-0.028	26.804	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	1171	VAL	0	0.004	0.021	25.452	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	1172	LEU	0	0.002	0.008	28.462	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	1173	TRP	0	0.029	0.003	31.343	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	1174	GLU	-1	-0.747	-0.869	28.497	-0.059	-0.059	0.000	0.000	0.000	0.000
228	A	1175	ILE	0	0.011	-0.002	30.854	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1176	ALA	0	-0.010	-0.010	34.143	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1177	THR	0	-0.027	-0.019	35.275	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1178	LEU	0	-0.069	-0.036	37.061	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	1179	ALA	0	0.014	0.010	32.649	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	1180	GLU	-1	-0.798	-0.864	34.433	-0.035	-0.035	0.000	0.000	0.000	0.000
234	A	1181	GLN	0	0.012	0.000	30.545	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	1182	PRO	0	0.017	0.016	29.279	0.005	0.005	0.000	0.000	0.000	0.000
236	A	1183	TYR	0	0.026	-0.003	28.862	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1184	GLN	0	0.017	0.008	33.753	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	1185	GLY	0	-0.003	0.017	36.160	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	1186	LEU	0	-0.041	-0.002	33.621	0.003	0.003	0.000	0.000	0.000	0.000
240	A	1187	SER	0	0.026	-0.008	33.423	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	1188	ASN	0	0.064	0.010	27.803	0.007	0.007	0.000	0.000	0.000	0.000
242	A	1189	GLU	-1	-0.828	-0.894	27.929	0.007	0.007	0.000	0.000	0.000	0.000
243	A	1190	GLN	0	0.030	0.031	29.742	0.004	0.004	0.000	0.000	0.000	0.000
244	A	1191	VAL	0	0.030	0.024	27.984	0.006	0.006	0.000	0.000	0.000	0.000
245	A	1192	LEU	0	-0.010	0.005	24.535	0.006	0.006	0.000	0.000	0.000	0.000
246	A	1193	ARG	1	0.796	0.861	27.391	-0.028	-0.028	0.000	0.000	0.000	0.000
247	A	1194	PHE	0	0.003	0.010	30.123	0.007	0.007	0.000	0.000	0.000	0.000
248	A	1195	VAL	0	0.037	0.026	26.508	0.005	0.005	0.000	0.000	0.000	0.000
249	A	1196	MET	0	-0.051	-0.023	25.192	0.013	0.013	0.000	0.000	0.000	0.000
250	A	1197	GLU	-1	-0.833	-0.863	27.753	0.057	0.057	0.000	0.000	0.000	0.000
251	A	1198	GLY	0	-0.015	0.001	30.669	0.001	0.001	0.000	0.000	0.000	0.000
252	A	1199	GLY	0	-0.028	-0.005	31.957	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	1200	LEU	0	-0.045	-0.033	31.338	0.001	0.001	0.000	0.000	0.000	0.000
254	A	1201	LEU	0	-0.007	0.005	31.040	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	1202	ASP	-1	-0.893	-0.943	34.642	0.011	0.011	0.000	0.000	0.000	0.000
256	A	1203	LYS	1	0.806	0.893	37.604	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	1204	PRO	0	0.013	0.004	37.430	0.000	0.000	0.000	0.000	0.000	0.000
258	A	1205	ASP	-1	-0.871	-0.939	40.295	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	1206	ASN	0	-0.086	-0.054	43.466	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	1207	CYS	0	-0.021	0.009	38.963	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	1208	PRO	0	0.001	-0.010	40.442	0.003	0.003	0.000	0.000	0.000	0.000
262	A	1209	ASP	-1	-0.818	-0.897	40.137	0.007	0.007	0.000	0.000	0.000	0.000
263	A	1210	MET	0	0.076	0.060	37.587	0.001	0.001	0.000	0.000	0.000	0.000
264	A	1211	LEU	0	0.044	0.014	35.352	0.002	0.002	0.000	0.000	0.000	0.000
265	A	1212	PHE	0	-0.009	-0.013	35.008	0.001	0.001	0.000	0.000	0.000	0.000
266	A	1213	GLU	-1	-0.929	-0.969	35.672	0.022	0.022	0.000	0.000	0.000	0.000
267	A	1214	LEU	0	0.008	0.008	30.271	0.005	0.005	0.000	0.000	0.000	0.000
268	A	1215	MET	0	-0.020	-0.001	31.221	0.004	0.004	0.000	0.000	0.000	0.000
269	A	1216	ARG	1	0.900	0.944	30.949	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	1217	MET	0	-0.025	-0.008	30.810	0.007	0.007	0.000	0.000	0.000	0.000
271	A	1218	CYS	0	-0.065	-0.032	27.191	0.008	0.008	0.000	0.000	0.000	0.000
272	A	1219	TRP	0	-0.045	-0.033	26.723	0.004	0.004	0.000	0.000	0.000	0.000
273	A	1220	GLN	0	0.042	0.029	28.461	0.004	0.004	0.000	0.000	0.000	0.000
274	A	1221	TYR	0	-0.044	-0.027	27.222	0.012	0.012	0.000	0.000	0.000	0.000
275	A	1222	ASN	0	-0.009	-0.027	25.974	0.013	0.013	0.000	0.000	0.000	0.000
276	A	1223	PRO	0	0.051	0.019	21.215	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	1224	LYS	1	0.925	0.953	20.315	-0.233	-0.233	0.000	0.000	0.000	0.000
278	A	1225	MET	0	-0.030	0.009	24.113	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	1226	ARG	1	0.687	0.817	21.895	-0.103	-0.103	0.000	0.000	0.000	0.000
280	A	1227	PRO	0	-0.004	0.016	25.446	0.009	0.009	0.000	0.000	0.000	0.000
281	A	1228	SER	0	0.004	-0.051	22.768	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	1229	PHE	0	0.051	0.003	20.435	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	1230	LEU	0	0.037	0.031	23.514	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	1231	GLU	-1	-0.868	-0.899	26.284	0.066	0.066	0.000	0.000	0.000	0.000
285	A	1232	ILE	0	-0.014	-0.002	26.012	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	1233	ILE	0	0.040	0.041	26.402	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	1234	SER	0	-0.029	-0.027	30.280	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	1235	SER	0	-0.111	-0.063	32.330	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1236	ILE	0	0.023	0.001	31.890	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	1237	LYS	1	0.850	0.940	33.471	-0.019	-0.019	0.000	0.000	0.000	0.000
291	A	1238	GLU	-1	-0.881	-0.933	35.242	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1239	GLU	-1	-0.963	-0.985	38.297	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	1240	MET	0	-0.112	-0.007	32.524	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	1241	GLU	-1	-0.917	-0.961	37.377	-0.030	-0.030	0.000	0.000	0.000	0.000
295	A	1242	PRO	0	-0.034	-0.035	37.524	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	1243	GLY	0	0.025	0.019	37.462	0.001	0.001	0.000	0.000	0.000	0.000
297	A	1244	PHE	0	0.048	0.020	29.755	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	1245	ARG	1	0.783	0.876	32.985	0.005	0.005	0.000	0.000	0.000	0.000
299	A	1246	GLU	-1	-0.947	-0.957	34.552	-0.028	-0.028	0.000	0.000	0.000	0.000
300	A	1247	VAL	0	-0.031	-0.017	31.084	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	1248	SER	0	-0.067	-0.040	28.761	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	1249	PHE	0	0.019	-0.004	22.061	0.001	0.001	0.000	0.000	0.000	0.000
303	A	1250	TYR	0	-0.034	-0.014	26.339	0.008	0.008	0.000	0.000	0.000	0.000
304	A	1251	TYR	0	0.012	0.002	28.093	0.009	0.009	0.000	0.000	0.000	0.000
305	A	1252	SER	0	-0.005	0.006	26.748	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	1253	GLU	-1	-0.935	-0.981	27.164	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	1254	GLU	-1	-0.937	-0.968	22.746	-0.053	-0.053	0.000	0.000	0.000	0.000
308	A	1255	ASN	0	-0.148	-0.069	23.344	0.020	0.020	0.000	0.000	0.000	0.000

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