FMO DATABASE

FMODB ID: N952Q

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:

Apendix: None

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	308
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4662955.359161
FMO2-HF: Nuclear repulsion	4536375.783335
FMO2-HF: Total energy	-126579.575826
FMO2-MP2: Total energy	-126936.222557

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.
-4.542	-1.206	3.016	-2.594	-3.758	-0.015

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 : -0.026

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	-0.046	-0.021	3.804	-1.386	0.885	-0.029	-1.129	-1.113	-0.001
4	A	951	PHE	0	-0.022	-0.013	3.910	-0.200	0.107	0.000	-0.069	-0.238	0.000
5	A	952	SER	0	0.007	0.000	2.387	-1.347	-0.718	3.038	-1.483	-2.184	-0.014
6	A	953	ALA	0	0.022	0.014	3.596	0.629	0.758	0.007	0.087	-0.223	0.000
7	A	954	ALA	0	0.004	-0.001	6.021	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	955	ASP	-1	-0.887	-0.947	9.432	-1.212	-1.212	0.000	0.000	0.000	0.000
9	A	956	VAL	0	-0.072	-0.047	11.571	0.156	0.156	0.000	0.000	0.000	0.000
10	A	957	TYR	0	0.067	0.035	13.026	-0.068	-0.068	0.000	0.000	0.000	0.000
11	A	958	VAL	0	-0.043	-0.021	15.308	0.048	0.048	0.000	0.000	0.000	0.000
12	A	959	PRO	0	-0.055	-0.029	17.621	0.003	0.003	0.000	0.000	0.000	0.000
13	A	960	ASP	-1	-0.743	-0.845	18.084	-0.302	-0.302	0.000	0.000	0.000	0.000
14	A	961	GLU	-1	-0.926	-0.973	20.873	-0.198	-0.198	0.000	0.000	0.000	0.000
15	A	962	TRP	0	0.000	-0.002	19.633	0.013	0.013	0.000	0.000	0.000	0.000
16	A	963	GLU	-1	-0.848	-0.899	22.434	-0.261	-0.261	0.000	0.000	0.000	0.000
17	A	964	VAL	0	-0.017	-0.007	24.005	0.022	0.022	0.000	0.000	0.000	0.000
18	A	965	ALA	0	-0.032	-0.017	27.222	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	966	ARG	1	0.921	0.932	26.888	0.197	0.197	0.000	0.000	0.000	0.000
20	A	967	GLU	-1	-0.900	-0.958	30.965	-0.126	-0.126	0.000	0.000	0.000	0.000
21	A	968	LYS	1	0.831	0.923	31.729	0.126	0.126	0.000	0.000	0.000	0.000
22	A	969	ILE	0	0.032	0.027	28.370	0.002	0.002	0.000	0.000	0.000	0.000
23	A	970	THR	0	-0.054	-0.015	32.816	0.006	0.006	0.000	0.000	0.000	0.000
24	A	971	MET	0	0.017	0.007	29.683	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	972	SER	0	-0.036	-0.017	34.610	0.006	0.006	0.000	0.000	0.000	0.000
26	A	973	ARG	1	0.882	0.938	35.292	0.088	0.088	0.000	0.000	0.000	0.000
27	A	974	GLU	-1	-0.922	-0.964	33.125	-0.116	-0.116	0.000	0.000	0.000	0.000
28	A	975	LEU	0	-0.099	-0.047	29.980	0.009	0.009	0.000	0.000	0.000	0.000
29	A	976	GLY	0	-0.001	-0.020	30.622	0.008	0.008	0.000	0.000	0.000	0.000
30	A	977	GLN	0	0.012	-0.007	26.944	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	978	GLY	0	0.065	0.042	24.340	0.008	0.008	0.000	0.000	0.000	0.000
32	A	979	SER	0	-0.070	-0.042	19.765	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	980	PHE	0	0.058	0.019	15.296	0.003	0.003	0.000	0.000	0.000	0.000
34	A	981	GLY	0	0.052	0.025	21.452	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	982	MET	0	-0.087	0.037	25.101	0.006	0.006	0.000	0.000	0.000	0.000
36	A	983	VAL	0	0.051	0.037	25.279	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	984	TYR	0	0.042	-0.010	27.857	0.012	0.012	0.000	0.000	0.000	0.000
38	A	985	GLU	-1	-0.795	-0.886	29.930	-0.089	-0.089	0.000	0.000	0.000	0.000
39	A	986	GLY	0	0.019	-0.013	32.458	0.000	0.000	0.000	0.000	0.000	0.000
40	A	987	VAL	0	-0.031	0.004	33.574	0.004	0.004	0.000	0.000	0.000	0.000
41	A	988	ALA	0	0.017	0.008	30.491	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	989	LYS	1	0.956	0.965	32.436	0.095	0.095	0.000	0.000	0.000	0.000
43	A	990	GLY	0	-0.050	-0.025	32.264	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	991	VAL	0	0.019	0.015	28.234	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	992	VAL	0	0.038	0.037	28.804	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	993	LYS	1	0.897	0.944	31.302	0.068	0.068	0.000	0.000	0.000	0.000
47	A	994	ASP	-1	-0.937	-0.977	33.224	-0.054	-0.054	0.000	0.000	0.000	0.000
48	A	995	GLU	-1	-0.861	-0.932	34.654	-0.070	-0.070	0.000	0.000	0.000	0.000
49	A	996	PRO	0	-0.102	-0.033	35.599	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	997	GLU	-1	-0.976	-1.022	35.586	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	998	THR	0	0.039	0.031	31.672	0.003	0.003	0.000	0.000	0.000	0.000
52	A	999	ARG	1	0.871	0.930	33.454	0.069	0.069	0.000	0.000	0.000	0.000
53	A	1000	VAL	0	-0.006	-0.008	28.701	0.000	0.000	0.000	0.000	0.000	0.000
54	A	1001	ALA	0	0.021	0.014	26.907	0.006	0.006	0.000	0.000	0.000	0.000
55	A	1002	ILE	0	-0.024	-0.026	26.483	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	1003	LYS	1	0.845	0.928	19.262	0.263	0.263	0.000	0.000	0.000	0.000
57	A	1004	THR	0	-0.057	-0.043	24.026	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	1005	VAL	0	0.007	0.010	20.258	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	1006	ASN	0	-0.004	-0.009	23.145	0.016	0.016	0.000	0.000	0.000	0.000
60	A	1007	GLU	-1	-0.936	-0.974	24.816	-0.189	-0.189	0.000	0.000	0.000	0.000
61	A	1008	ALA	0	-0.060	-0.034	26.795	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	1009	ALA	0	-0.003	0.018	21.192	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	1010	SER	0	-0.002	-0.015	18.879	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	1011	MET	0	-0.021	-0.029	18.660	0.002	0.002	0.000	0.000	0.000	0.000
65	A	1012	ARG	1	0.955	0.995	9.667	1.166	1.166	0.000	0.000	0.000	0.000
66	A	1013	GLU	-1	-0.779	-0.884	14.933	-0.436	-0.436	0.000	0.000	0.000	0.000
67	A	1014	ARG	1	0.863	0.927	16.797	0.310	0.310	0.000	0.000	0.000	0.000
68	A	1015	ILE	0	-0.024	0.000	12.341	0.015	0.015	0.000	0.000	0.000	0.000
69	A	1016	GLU	-1	-0.920	-0.968	11.719	-0.895	-0.895	0.000	0.000	0.000	0.000
70	A	1017	PHE	0	-0.017	-0.004	13.093	0.003	0.003	0.000	0.000	0.000	0.000
71	A	1018	LEU	0	-0.011	-0.017	15.502	0.028	0.028	0.000	0.000	0.000	0.000
72	A	1019	ASN	0	-0.020	-0.007	9.731	0.141	0.141	0.000	0.000	0.000	0.000
73	A	1020	GLU	-1	-0.938	-0.974	10.483	-0.739	-0.739	0.000	0.000	0.000	0.000
74	A	1021	ALA	0	-0.035	-0.022	12.721	0.070	0.070	0.000	0.000	0.000	0.000
75	A	1022	SER	0	-0.021	-0.041	12.416	0.068	0.068	0.000	0.000	0.000	0.000
76	A	1023	VAL	0	-0.019	0.021	9.691	0.028	0.028	0.000	0.000	0.000	0.000
77	A	1024	MET	0	-0.029	-0.022	12.347	0.060	0.060	0.000	0.000	0.000	0.000
78	A	1025	LYS	1	0.783	0.884	15.508	0.415	0.415	0.000	0.000	0.000	0.000
79	A	1026	GLU	-1	-0.971	-0.977	13.498	-0.209	-0.209	0.000	0.000	0.000	0.000
80	A	1027	PHE	0	-0.059	-0.023	13.912	0.031	0.031	0.000	0.000	0.000	0.000
81	A	1028	ASN	0	0.000	-0.021	18.779	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	1029	CYS	0	-0.004	0.022	22.244	0.018	0.018	0.000	0.000	0.000	0.000
83	A	1030	HIS	0	0.026	0.015	23.910	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	1031	HIS	0	-0.023	-0.050	25.547	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	1032	VAL	0	-0.008	-0.001	19.518	0.006	0.006	0.000	0.000	0.000	0.000
86	A	1033	VAL	0	-0.034	-0.005	22.684	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	1034	ARG	1	0.970	0.976	21.704	0.066	0.066	0.000	0.000	0.000	0.000
88	A	1035	LEU	0	0.005	0.006	18.088	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	1036	LEU	0	-0.055	-0.041	21.721	0.013	0.013	0.000	0.000	0.000	0.000
90	A	1037	GLY	0	0.022	0.007	23.291	0.009	0.009	0.000	0.000	0.000	0.000
91	A	1038	VAL	0	-0.022	0.000	18.870	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	1039	VAL	0	-0.011	0.012	22.228	0.017	0.017	0.000	0.000	0.000	0.000
93	A	1040	SER	0	-0.052	-0.063	20.394	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	1041	GLN	0	0.017	0.033	22.276	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	1042	GLY	0	-0.024	-0.001	25.479	0.016	0.016	0.000	0.000	0.000	0.000
96	A	1043	GLN	0	-0.037	0.002	26.085	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	1044	PRO	0	0.051	0.007	26.230	0.014	0.014	0.000	0.000	0.000	0.000
98	A	1045	THR	0	0.052	0.007	20.171	0.006	0.006	0.000	0.000	0.000	0.000
99	A	1046	LEU	0	-0.050	-0.032	23.533	0.009	0.009	0.000	0.000	0.000	0.000
100	A	1047	VAL	0	0.028	0.029	19.115	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	1048	ILE	0	-0.043	-0.024	22.304	0.017	0.017	0.000	0.000	0.000	0.000
102	A	1049	MET	0	0.030	0.018	20.604	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	1050	GLU	-1	-0.746	-0.851	24.810	-0.079	-0.079	0.000	0.000	0.000	0.000
104	A	1051	LEU	0	-0.042	-0.015	27.133	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	1052	MET	0	-0.015	0.007	27.389	0.008	0.008	0.000	0.000	0.000	0.000
106	A	1053	THR	0	-0.037	-0.064	30.485	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	1054	ARG	1	0.824	0.931	33.427	0.047	0.047	0.000	0.000	0.000	0.000
108	A	1055	GLY	0	-0.008	0.013	30.925	0.003	0.003	0.000	0.000	0.000	0.000
109	A	1056	ASP	-1	-0.681	-0.822	28.075	-0.066	-0.066	0.000	0.000	0.000	0.000
110	A	1057	LEU	0	0.043	0.000	29.032	0.006	0.006	0.000	0.000	0.000	0.000
111	A	1058	LYS	1	0.776	0.882	29.533	0.042	0.042	0.000	0.000	0.000	0.000
112	A	1059	SER	0	-0.058	-0.072	31.547	0.005	0.005	0.000	0.000	0.000	0.000
113	A	1060	TYR	0	0.004	0.021	33.410	0.005	0.005	0.000	0.000	0.000	0.000
114	A	1061	LEU	0	0.002	0.010	32.846	0.004	0.004	0.000	0.000	0.000	0.000
115	A	1062	ARG	1	0.836	0.898	33.690	0.032	0.032	0.000	0.000	0.000	0.000
116	A	1063	SER	0	-0.087	-0.047	37.661	0.002	0.002	0.000	0.000	0.000	0.000
117	A	1064	LEU	0	0.026	0.005	38.831	0.002	0.002	0.000	0.000	0.000	0.000
118	A	1065	ARG	1	0.847	0.896	39.439	0.015	0.015	0.000	0.000	0.000	0.000
119	A	1066	PRO	0	-0.016	-0.006	42.316	0.002	0.002	0.000	0.000	0.000	0.000
120	A	1067	ALA	0	0.037	0.022	44.839	0.001	0.001	0.000	0.000	0.000	0.000
121	A	1068	MET	0	-0.013	-0.002	43.291	0.002	0.002	0.000	0.000	0.000	0.000
122	A	1069	ALA	0	-0.045	-0.012	47.633	0.001	0.001	0.000	0.000	0.000	0.000
123	A	1070	ASN	0	-0.081	-0.049	49.180	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1071	ASN	0	0.000	0.002	50.977	0.001	0.001	0.000	0.000	0.000	0.000
125	A	1072	PRO	0	0.030	0.009	51.461	0.000	0.000	0.000	0.000	0.000	0.000
126	A	1073	VAL	0	-0.035	-0.004	52.359	0.001	0.001	0.000	0.000	0.000	0.000
127	A	1074	LEU	0	-0.076	-0.026	47.138	0.000	0.000	0.000	0.000	0.000	0.000
128	A	1075	ALA	0	0.030	0.015	47.772	0.001	0.001	0.000	0.000	0.000	0.000
129	A	1076	PRO	0	0.005	-0.007	43.040	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	1077	PRO	0	0.007	-0.003	39.319	0.001	0.001	0.000	0.000	0.000	0.000
131	A	1078	SER	0	0.032	0.017	41.766	0.002	0.002	0.000	0.000	0.000	0.000
132	A	1079	LEU	0	0.074	0.020	39.274	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1080	SER	0	0.012	0.010	39.329	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1081	LYS	1	0.998	0.991	38.734	0.013	0.013	0.000	0.000	0.000	0.000
135	A	1082	MET	0	-0.024	-0.003	36.207	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	1083	ILE	0	0.017	0.009	34.675	0.001	0.001	0.000	0.000	0.000	0.000
137	A	1084	GLN	0	0.057	0.034	33.985	0.006	0.006	0.000	0.000	0.000	0.000
138	A	1085	MET	0	-0.005	-0.003	32.165	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	1086	ALA	0	-0.020	-0.006	30.379	0.000	0.000	0.000	0.000	0.000	0.000
140	A	1087	GLY	0	0.059	0.002	29.169	0.004	0.004	0.000	0.000	0.000	0.000
141	A	1088	GLU	-1	-0.832	-0.904	28.796	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	1089	ILE	0	-0.009	-0.011	25.116	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	1090	ALA	0	-0.009	-0.014	24.547	0.003	0.003	0.000	0.000	0.000	0.000
144	A	1091	ASP	-1	-0.709	-0.841	24.357	0.014	0.014	0.000	0.000	0.000	0.000
145	A	1092	GLY	0	0.036	0.019	23.030	0.001	0.001	0.000	0.000	0.000	0.000
146	A	1093	MET	0	-0.041	-0.021	18.145	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	1094	ALA	0	-0.025	-0.013	19.561	0.018	0.018	0.000	0.000	0.000	0.000
148	A	1095	TYR	0	0.056	0.046	18.831	0.009	0.009	0.000	0.000	0.000	0.000
149	A	1096	LEU	0	0.031	0.014	15.852	0.006	0.006	0.000	0.000	0.000	0.000
150	A	1097	ASN	0	-0.004	0.031	15.429	0.030	0.030	0.000	0.000	0.000	0.000
151	A	1098	ALA	0	-0.016	0.010	15.924	0.042	0.042	0.000	0.000	0.000	0.000
152	A	1099	ASN	0	-0.069	-0.033	14.526	0.016	0.016	0.000	0.000	0.000	0.000
153	A	1100	LYS	1	0.871	0.931	11.018	-0.239	-0.239	0.000	0.000	0.000	0.000
154	A	1101	PHE	0	0.042	0.035	9.592	0.070	0.070	0.000	0.000	0.000	0.000
155	A	1102	VAL	0	-0.073	-0.037	11.303	0.035	0.035	0.000	0.000	0.000	0.000
156	A	1103	HIS	0	0.036	0.011	13.166	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	1104	ARG	1	0.889	0.937	9.614	-0.375	-0.375	0.000	0.000	0.000	0.000
158	A	1105	ASP	-1	-0.784	-0.869	15.939	-0.074	-0.074	0.000	0.000	0.000	0.000
159	A	1106	LEU	0	0.007	0.036	18.752	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	1107	ALA	0	0.038	-0.021	21.366	0.013	0.013	0.000	0.000	0.000	0.000
161	A	1108	ALA	0	0.034	0.021	24.747	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	1109	ARG	1	0.765	0.870	22.359	0.046	0.046	0.000	0.000	0.000	0.000
163	A	1110	ASN	0	-0.033	-0.002	21.012	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	1111	CYS	0	-0.027	0.010	23.160	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	1112	MET	0	-0.016	-0.002	25.340	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	1113	VAL	0	0.010	0.006	27.902	0.007	0.007	0.000	0.000	0.000	0.000
167	A	1114	ALA	0	0.042	0.015	31.195	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	1115	GLU	-1	-0.849	-0.911	32.598	-0.048	-0.048	0.000	0.000	0.000	0.000
169	A	1116	ASP	-1	-0.905	-0.940	34.858	-0.038	-0.038	0.000	0.000	0.000	0.000
170	A	1117	PHE	0	-0.098	-0.073	35.453	0.004	0.004	0.000	0.000	0.000	0.000
171	A	1118	THR	0	0.014	0.030	30.410	0.004	0.004	0.000	0.000	0.000	0.000
172	A	1119	VAL	0	-0.053	-0.038	28.204	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	1120	LYS	1	0.816	0.892	25.509	0.070	0.070	0.000	0.000	0.000	0.000
174	A	1121	ILE	0	-0.044	-0.026	19.959	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	1122	GLY	0	-0.003	-0.004	22.449	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	1123	ASP	-1	-0.780	-0.874	19.070	-0.189	-0.189	0.000	0.000	0.000	0.000
177	A	1124	PHE	0	0.027	0.002	15.889	0.014	0.014	0.000	0.000	0.000	0.000
178	A	1125	GLY	0	-0.010	-0.022	17.963	0.003	0.003	0.000	0.000	0.000	0.000
179	A	1126	MET	0	0.030	0.019	20.030	0.006	0.006	0.000	0.000	0.000	0.000
180	A	1127	THR	0	-0.066	-0.031	22.141	0.010	0.010	0.000	0.000	0.000	0.000
181	A	1128	ARG	1	0.923	0.955	24.230	0.071	0.071	0.000	0.000	0.000	0.000
182	A	1129	ASP	-1	-0.785	-0.889	27.112	-0.099	-0.099	0.000	0.000	0.000	0.000
183	A	1130	ILE	0	-0.063	-0.040	28.133	0.006	0.006	0.000	0.000	0.000	0.000
184	A	1131	TYR	0	-0.058	-0.061	27.017	0.013	0.013	0.000	0.000	0.000	0.000
185	A	1132	GLU	-1	-0.896	-0.934	24.611	-0.115	-0.115	0.000	0.000	0.000	0.000
186	A	1133	THR	0	-0.062	-0.046	26.174	0.006	0.006	0.000	0.000	0.000	0.000
187	A	1134	ASP	-1	-0.853	-0.902	25.927	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	1135	TYR	0	-0.082	-0.062	20.181	0.011	0.011	0.000	0.000	0.000	0.000
189	A	1136	TYR	0	-0.024	-0.026	23.183	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	1137	ARG	1	0.949	0.994	19.935	0.121	0.121	0.000	0.000	0.000	0.000
191	A	1138	LYS	1	0.992	1.016	20.085	-0.105	-0.105	0.000	0.000	0.000	0.000
192	A	1139	GLY	0	-0.049	-0.026	21.116	0.002	0.002	0.000	0.000	0.000	0.000
193	A	1140	GLY	0	-0.018	-0.011	23.094	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1141	LYS	1	0.912	0.961	16.752	-0.070	-0.070	0.000	0.000	0.000	0.000
195	A	1142	GLY	0	0.040	0.005	16.807	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	1143	LEU	0	-0.007	-0.008	17.852	0.031	0.031	0.000	0.000	0.000	0.000
197	A	1144	LEU	0	0.038	0.008	16.322	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	1145	PRO	0	0.085	0.071	18.971	0.003	0.003	0.000	0.000	0.000	0.000
199	A	1146	VAL	0	-0.001	-0.034	22.083	0.016	0.016	0.000	0.000	0.000	0.000
200	A	1147	ARG	1	0.791	0.900	23.782	0.007	0.007	0.000	0.000	0.000	0.000
201	A	1148	TRP	0	0.004	-0.015	23.278	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	1149	MET	0	-0.081	-0.004	18.627	0.004	0.004	0.000	0.000	0.000	0.000
203	A	1150	SER	0	0.047	0.040	20.328	0.004	0.004	0.000	0.000	0.000	0.000
204	A	1151	PRO	0	0.029	0.002	22.459	0.005	0.005	0.000	0.000	0.000	0.000
205	A	1152	GLU	-1	-0.690	-0.853	19.689	0.204	0.204	0.000	0.000	0.000	0.000
206	A	1153	SER	0	-0.032	-0.016	17.777	0.017	0.017	0.000	0.000	0.000	0.000
207	A	1154	LEU	0	-0.088	-0.037	18.786	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	1155	LYS	1	0.901	0.929	21.523	-0.171	-0.171	0.000	0.000	0.000	0.000
209	A	1156	ASP	-1	-0.927	-0.962	18.337	0.280	0.280	0.000	0.000	0.000	0.000
210	A	1157	GLY	0	-0.050	-0.009	15.883	0.045	0.045	0.000	0.000	0.000	0.000
211	A	1158	VAL	0	-0.040	-0.012	14.031	0.048	0.048	0.000	0.000	0.000	0.000
212	A	1159	PHE	0	0.042	0.013	13.372	-0.080	-0.080	0.000	0.000	0.000	0.000
213	A	1160	THR	0	-0.023	-0.022	13.374	0.068	0.068	0.000	0.000	0.000	0.000
214	A	1161	THR	0	0.048	-0.034	15.354	-0.045	-0.045	0.000	0.000	0.000	0.000
215	A	1162	TYR	0	0.031	0.001	17.416	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	1163	SER	0	0.019	0.024	17.608	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	1164	ASP	-1	-0.753	-0.862	16.911	0.080	0.080	0.000	0.000	0.000	0.000
218	A	1165	VAL	0	0.000	0.002	19.816	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	1166	TRP	0	0.002	0.010	22.702	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	1167	SER	0	-0.039	-0.045	21.862	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	1168	PHE	0	0.026	0.012	23.884	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	1169	GLY	0	0.044	0.020	25.521	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	1170	VAL	0	-0.049	-0.024	26.834	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	1171	VAL	0	0.010	0.022	25.690	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	1172	LEU	0	0.004	0.005	28.717	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	1173	TRP	0	0.016	-0.005	31.483	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	1174	GLU	-1	-0.817	-0.915	28.442	-0.019	-0.019	0.000	0.000	0.000	0.000
228	A	1175	ILE	0	0.004	0.004	31.174	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	1176	ALA	0	-0.014	-0.014	34.467	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	1177	THR	0	-0.043	-0.016	35.366	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	1178	LEU	0	-0.059	-0.029	37.192	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	1179	ALA	0	0.002	-0.004	33.195	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	1180	GLU	-1	-0.788	-0.846	34.454	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	1181	GLN	0	0.003	0.022	30.265	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	1182	PRO	0	0.047	0.030	29.390	0.003	0.003	0.000	0.000	0.000	0.000
236	A	1183	TYR	0	0.014	-0.010	28.903	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1184	GLN	0	0.016	0.003	33.837	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	1185	GLY	0	0.010	0.020	36.092	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	1186	LEU	0	-0.019	0.010	33.821	0.003	0.003	0.000	0.000	0.000	0.000
240	A	1187	SER	0	0.043	0.018	33.199	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	1188	ASN	0	0.082	0.008	27.548	0.008	0.008	0.000	0.000	0.000	0.000
242	A	1189	GLU	-1	-0.903	-0.951	28.651	0.049	0.049	0.000	0.000	0.000	0.000
243	A	1190	GLN	0	0.020	0.005	29.940	0.005	0.005	0.000	0.000	0.000	0.000
244	A	1191	VAL	0	0.014	0.019	27.953	0.006	0.006	0.000	0.000	0.000	0.000
245	A	1192	LEU	0	-0.006	-0.005	24.435	0.009	0.009	0.000	0.000	0.000	0.000
246	A	1193	ARG	1	0.885	0.944	27.605	-0.048	-0.048	0.000	0.000	0.000	0.000
247	A	1194	PHE	0	0.011	0.016	30.368	0.007	0.007	0.000	0.000	0.000	0.000
248	A	1195	VAL	0	0.050	0.029	26.648	0.005	0.005	0.000	0.000	0.000	0.000
249	A	1196	MET	0	-0.059	-0.024	25.407	0.017	0.017	0.000	0.000	0.000	0.000
250	A	1197	GLU	-1	-0.908	-0.944	28.014	0.083	0.083	0.000	0.000	0.000	0.000
251	A	1198	GLY	0	-0.019	0.001	30.663	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	1199	GLY	0	-0.023	-0.001	32.125	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	1200	LEU	0	-0.047	-0.042	31.584	0.004	0.004	0.000	0.000	0.000	0.000
254	A	1201	LEU	0	-0.035	-0.008	30.884	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	1202	ASP	-1	-0.909	-0.948	34.544	0.034	0.034	0.000	0.000	0.000	0.000
256	A	1203	LYS	1	0.847	0.929	37.661	-0.028	-0.028	0.000	0.000	0.000	0.000
257	A	1204	PRO	0	-0.002	-0.003	37.280	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	1205	ASP	-1	-0.860	-0.933	40.099	0.012	0.012	0.000	0.000	0.000	0.000
259	A	1206	ASN	0	-0.075	-0.047	43.163	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1207	CYS	0	-0.035	0.003	38.885	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	1208	PRO	0	-0.008	-0.011	40.170	0.002	0.002	0.000	0.000	0.000	0.000
262	A	1209	ASP	-1	-0.844	-0.934	40.291	0.028	0.028	0.000	0.000	0.000	0.000
263	A	1210	MET	0	0.062	0.047	37.285	0.003	0.003	0.000	0.000	0.000	0.000
264	A	1211	LEU	0	0.042	0.009	35.023	0.003	0.003	0.000	0.000	0.000	0.000
265	A	1212	PHE	0	-0.008	-0.019	35.205	0.004	0.004	0.000	0.000	0.000	0.000
266	A	1213	GLU	-1	-0.943	-0.975	35.738	0.047	0.047	0.000	0.000	0.000	0.000
267	A	1214	LEU	0	0.022	0.018	30.109	0.007	0.007	0.000	0.000	0.000	0.000
268	A	1215	MET	0	-0.018	-0.004	31.362	0.006	0.006	0.000	0.000	0.000	0.000
269	A	1216	ARG	1	0.942	0.967	31.153	-0.048	-0.048	0.000	0.000	0.000	0.000
270	A	1217	MET	0	-0.003	0.016	30.943	0.008	0.008	0.000	0.000	0.000	0.000
271	A	1218	CYS	0	-0.063	-0.026	27.230	0.011	0.011	0.000	0.000	0.000	0.000
272	A	1219	TRP	0	-0.033	-0.028	26.883	0.007	0.007	0.000	0.000	0.000	0.000
273	A	1220	GLN	0	0.017	0.024	28.317	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	1221	TYR	0	-0.054	-0.049	27.412	0.015	0.015	0.000	0.000	0.000	0.000
275	A	1222	ASN	0	-0.036	-0.029	26.282	0.021	0.021	0.000	0.000	0.000	0.000
276	A	1223	PRO	0	0.061	0.017	21.483	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	1224	LYS	1	0.938	0.958	21.502	-0.289	-0.289	0.000	0.000	0.000	0.000
278	A	1225	MET	0	-0.063	-0.012	24.388	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	1226	ARG	1	0.708	0.860	22.139	-0.173	-0.173	0.000	0.000	0.000	0.000
280	A	1227	PRO	0	0.020	0.031	26.032	0.009	0.009	0.000	0.000	0.000	0.000
281	A	1228	SER	0	0.023	-0.006	23.049	0.001	0.001	0.000	0.000	0.000	0.000
282	A	1229	PHE	0	0.077	0.009	20.125	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	1230	LEU	0	0.038	0.024	23.644	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	1231	GLU	-1	-0.911	-0.954	26.152	0.107	0.107	0.000	0.000	0.000	0.000
285	A	1232	ILE	0	-0.013	-0.001	26.154	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	1233	ILE	0	0.041	0.043	26.362	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	1234	SER	0	-0.028	-0.021	30.235	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	1235	SER	0	-0.134	-0.076	32.307	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	1236	ILE	0	0.042	0.012	31.732	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	1237	LYS	1	0.869	0.956	33.602	-0.047	-0.047	0.000	0.000	0.000	0.000
291	A	1238	GLU	-1	-0.966	-0.988	35.238	0.022	0.022	0.000	0.000	0.000	0.000
292	A	1239	GLU	-1	-0.985	-0.994	37.963	0.019	0.019	0.000	0.000	0.000	0.000
293	A	1240	MET	0	-0.104	-0.007	32.507	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	1241	GLU	-1	-0.925	-0.969	37.128	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	1242	PRO	0	-0.010	-0.020	37.493	0.001	0.001	0.000	0.000	0.000	0.000
296	A	1243	GLY	0	0.010	0.000	37.489	0.001	0.001	0.000	0.000	0.000	0.000
297	A	1244	PHE	0	0.045	0.025	29.583	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	1245	ARG	1	0.903	0.943	32.841	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	1246	GLU	-1	-0.986	-0.996	33.851	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	1247	VAL	0	0.012	0.026	31.078	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	1248	SER	0	-0.066	-0.033	28.732	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	1249	PHE	0	0.046	0.009	22.070	0.001	0.001	0.000	0.000	0.000	0.000
303	A	1250	TYR	0	-0.023	-0.012	26.195	0.007	0.007	0.000	0.000	0.000	0.000
304	A	1251	TYR	0	-0.059	-0.029	27.990	0.008	0.008	0.000	0.000	0.000	0.000
305	A	1252	SER	0	0.005	0.006	26.504	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	1253	GLU	-1	-0.965	-0.996	27.248	0.013	0.013	0.000	0.000	0.000	0.000
307	A	1254	GLU	-1	-0.945	-0.970	22.783	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	1255	ASN	0	-0.140	-0.070	23.345	0.024	0.024	0.000	0.000	0.000	0.000

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