FMO DATABASE

FMODB ID: V5G51

Calculation Name: 1R3H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R3H

Chain ID: A

ChEMBL ID:

UniProt ID: P61769

Base Structure: X-ray

Registration Date: 2023-09-19

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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3055275.36641
FMO2-HF: Nuclear repulsion	2952928.363235
FMO2-HF: Total energy	-102347.003175
FMO2-MP2: Total energy	-102644.269464

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:1001:GLY)

Summations of interaction energy for fragment #1(A:1001: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.
-6.32	-4.631	-0.007	-0.653	-1.027	0.001

Interaction energy analysis for fragmet #1(A:1001:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.031

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	1003	HIS	0	0.015	0.016	3.799	-1.189	-0.142	-0.015	-0.500	-0.532	0.002
4	A	1004	SER	0	0.008	0.010	6.812	0.414	0.414	0.000	0.000	0.000	0.000
5	A	1005	LEU	0	-0.002	-0.010	10.162	-0.061	-0.061	0.000	0.000	0.000	0.000
6	A	1006	ARG	1	0.839	0.903	11.721	0.128	0.128	0.000	0.000	0.000	0.000
7	A	1007	TYR	-1	-0.881	-0.941	16.464	-0.252	-0.252	0.000	0.000	0.000	0.000
8	A	1008	PHE	0	-0.018	-0.020	17.595	0.030	0.030	0.000	0.000	0.000	0.000
9	A	1009	TYR	0	-0.031	-0.010	22.521	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	1010	THR	0	0.013	0.021	26.189	0.015	0.015	0.000	0.000	0.000	0.000
11	A	1011	ALA	0	0.013	0.014	29.164	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	1012	VAL	0	-0.014	-0.004	32.662	0.006	0.006	0.000	0.000	0.000	0.000
13	A	1013	SER	0	0.075	0.051	35.766	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	1014	ARG	1	0.852	0.980	39.209	0.033	0.033	0.000	0.000	0.000	0.000
15	A	1015	PRO	0	0.006	0.005	42.333	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	1016	GLY	0	0.033	0.022	45.261	0.000	0.000	0.000	0.000	0.000	0.000
17	A	1017	LEU	0	-0.036	-0.013	46.488	0.000	0.000	0.000	0.000	0.000	0.000
18	A	1018	GLY	0	-0.051	-0.019	45.523	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	1019	GLU	-1	-0.902	-0.963	40.276	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	1020	PRO	0	-0.009	-0.037	37.509	0.001	0.001	0.000	0.000	0.000	0.000
21	A	1021	TRP	0	0.007	0.025	33.977	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	1022	PHE	0	0.046	-0.014	29.860	0.003	0.003	0.000	0.000	0.000	0.000
23	A	1023	ILE	0	-0.058	-0.034	27.999	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	1024	ILE	0	-0.017	0.015	23.648	0.007	0.007	0.000	0.000	0.000	0.000
25	A	1025	VAL	0	-0.063	-0.031	21.456	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	1026	GLY	0	0.067	0.043	19.532	0.008	0.008	0.000	0.000	0.000	0.000
27	A	1027	TYR	0	-0.010	-0.009	15.358	0.007	0.007	0.000	0.000	0.000	0.000
28	A	1028	VAL	0	0.005	0.007	11.381	0.019	0.019	0.000	0.000	0.000	0.000
29	A	1029	ASP	-1	-0.850	-0.931	8.108	-1.183	-1.183	0.000	0.000	0.000	0.000
30	A	1030	ASP	-1	-0.908	-0.950	11.088	-0.050	-0.050	0.000	0.000	0.000	0.000
31	A	1031	MET	0	-0.011	-0.020	13.451	0.066	0.066	0.000	0.000	0.000	0.000
32	A	1032	GLN	0	-0.051	-0.021	15.634	0.005	0.005	0.000	0.000	0.000	0.000
33	A	1033	VAL	0	-0.010	-0.009	16.240	0.005	0.005	0.000	0.000	0.000	0.000
34	A	1034	LEU	0	0.017	0.015	19.322	0.018	0.018	0.000	0.000	0.000	0.000
35	A	1035	ARG	1	0.945	0.961	22.379	0.123	0.123	0.000	0.000	0.000	0.000
36	A	1036	PHE	0	-0.020	0.015	25.514	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	1037	SER	0	0.030	0.011	28.552	0.004	0.004	0.000	0.000	0.000	0.000
38	A	1038	SER	0	0.088	0.033	31.692	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	1039	LYS	1	0.803	0.921	34.738	0.070	0.070	0.000	0.000	0.000	0.000
40	A	1040	GLU	-1	-0.898	-0.935	31.955	-0.093	-0.093	0.000	0.000	0.000	0.000
41	A	1041	GLU	-1	-0.899	-0.961	34.882	-0.075	-0.075	0.000	0.000	0.000	0.000
42	A	1042	THR	0	0.015	-0.004	30.141	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	1043	PRO	0	0.018	0.003	26.531	0.005	0.005	0.000	0.000	0.000	0.000
44	A	1044	ARG	1	0.803	0.886	26.834	0.105	0.105	0.000	0.000	0.000	0.000
45	A	1045	MET	0	0.057	0.063	22.120	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	1049	ALA	0	0.020	0.008	20.643	0.012	0.012	0.000	0.000	0.000	0.000
47	A	1050	PRO	0	-0.048	-0.014	22.652	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	1051	TRP	0	-0.028	-0.030	16.179	0.000	0.000	0.000	0.000	0.000	0.000
49	A	1052	LEU	0	-0.049	0.005	16.928	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	1053	GLU	-1	-0.920	-0.958	19.866	-0.308	-0.308	0.000	0.000	0.000	0.000
51	A	1054	GLN	0	-0.127	-0.073	22.186	0.002	0.002	0.000	0.000	0.000	0.000
52	A	1055	GLU	-1	-0.936	-0.975	24.656	-0.166	-0.166	0.000	0.000	0.000	0.000
53	A	1056	GLU	-1	-0.852	-0.915	26.053	-0.151	-0.151	0.000	0.000	0.000	0.000
54	A	1057	ALA	0	-0.118	-0.072	27.191	0.014	0.014	0.000	0.000	0.000	0.000
55	A	1058	ASP	-1	-0.890	-0.926	22.335	-0.302	-0.302	0.000	0.000	0.000	0.000
56	A	1059	ASP	-1	-0.835	-0.909	23.282	-0.210	-0.210	0.000	0.000	0.000	0.000
57	A	1060	TRP	0	-0.059	-0.071	18.038	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	1061	GLU	-1	-0.858	-0.957	24.281	-0.170	-0.170	0.000	0.000	0.000	0.000
59	A	1062	GLN	0	-0.014	-0.008	23.806	0.031	0.031	0.000	0.000	0.000	0.000
60	A	1063	GLN	0	0.005	0.005	19.814	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	1064	THR	0	-0.033	-0.004	24.199	0.021	0.021	0.000	0.000	0.000	0.000
62	A	1065	HIS	0	0.002	0.027	27.646	0.018	0.018	0.000	0.000	0.000	0.000
63	A	1066	ILE	0	0.015	0.016	23.571	0.015	0.015	0.000	0.000	0.000	0.000
64	A	1067	VAL	0	0.030	0.016	24.962	0.013	0.013	0.000	0.000	0.000	0.000
65	A	1068	THR	0	-0.045	-0.049	27.471	0.014	0.014	0.000	0.000	0.000	0.000
66	A	1069	ILE	0	-0.076	-0.039	30.984	0.011	0.011	0.000	0.000	0.000	0.000
67	A	1070	GLN	0	0.048	0.010	24.459	0.001	0.001	0.000	0.000	0.000	0.000
68	A	1071	GLY	0	0.020	-0.016	29.654	0.008	0.008	0.000	0.000	0.000	0.000
69	A	1072	GLN	0	-0.050	-0.004	30.540	0.006	0.006	0.000	0.000	0.000	0.000
70	A	1073	LEU	0	-0.098	-0.035	30.336	0.007	0.007	0.000	0.000	0.000	0.000
71	A	1074	SER	0	0.078	0.057	32.927	0.006	0.006	0.000	0.000	0.000	0.000
72	A	1075	GLU	-1	-0.833	-0.947	34.252	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	1076	ARG	1	0.916	0.953	36.520	0.034	0.034	0.000	0.000	0.000	0.000
74	A	1077	ASN	0	-0.102	-0.055	32.438	0.000	0.000	0.000	0.000	0.000	0.000
75	A	1078	LEU	0	0.045	0.035	34.934	0.004	0.004	0.000	0.000	0.000	0.000
76	A	1079	MET	0	0.024	0.032	36.470	0.004	0.004	0.000	0.000	0.000	0.000
77	A	1080	THR	0	-0.024	-0.033	39.017	0.002	0.002	0.000	0.000	0.000	0.000
78	A	1081	LEU	0	0.017	-0.005	33.808	0.003	0.003	0.000	0.000	0.000	0.000
79	A	1082	VAL	0	-0.030	0.011	38.315	0.003	0.003	0.000	0.000	0.000	0.000
80	A	1083	HIS	0	-0.080	-0.034	40.836	0.002	0.002	0.000	0.000	0.000	0.000
81	A	1084	PHE	0	-0.015	-0.006	39.938	0.002	0.002	0.000	0.000	0.000	0.000
82	A	1085	TYR	0	-0.039	-0.032	35.239	0.003	0.003	0.000	0.000	0.000	0.000
83	A	1086	ASN	0	-0.046	-0.015	41.834	0.001	0.001	0.000	0.000	0.000	0.000
84	A	1087	LYS	1	0.874	0.960	39.962	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	1088	SER	0	0.025	0.014	44.353	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	1089	MET	0	-0.032	-0.001	44.582	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	1090	ASP	-1	-0.926	-0.961	45.597	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	1091	ASP	-1	-0.867	-0.942	43.372	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	1092	SER	0	-0.190	-0.151	39.954	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	1093	HIS	1	0.824	0.888	37.664	0.002	0.002	0.000	0.000	0.000	0.000
91	A	1094	THR	0	-0.026	-0.013	32.343	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	1095	LEU	0	0.021	0.016	30.449	0.005	0.005	0.000	0.000	0.000	0.000
93	A	1096	GLN	0	-0.068	-0.038	26.767	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	1097	TRP	0	-0.070	-0.051	24.574	0.007	0.007	0.000	0.000	0.000	0.000
95	A	1098	LEU	0	0.031	0.007	18.579	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	1099	GLN	0	-0.015	-0.021	20.039	0.009	0.009	0.000	0.000	0.000	0.000
97	A	1100	DAS	0	0.026	0.002	16.356	0.004	0.004	0.000	0.000	0.000	0.000
98	A	1101	CYS	0	0.019	0.029	13.334	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	1102	ASP	-1	-0.779	-0.817	8.674	-0.127	-0.127	0.000	0.000	0.000	0.000
100	A	1103	VAL	0	-0.023	0.013	9.247	0.211	0.211	0.000	0.000	0.000	0.000
101	A	1104	GLU	-1	-0.786	-0.925	3.220	-3.476	-2.929	0.009	-0.141	-0.414	-0.001
102	A	1105	PRO	0	-0.011	0.018	6.571	0.564	0.564	0.000	0.000	0.000	0.000
103	A	1106	ASP	-1	-0.890	-0.929	6.085	-0.571	-0.571	0.000	0.000	0.000	0.000
104	A	1107	ARG	1	0.796	0.901	4.166	-1.126	-1.031	-0.001	-0.012	-0.081	0.000
105	A	1108	HIS	0	-0.055	-0.030	6.262	0.244	0.244	0.000	0.000	0.000	0.000
106	A	1109	LEU	0	-0.020	-0.028	9.052	0.233	0.233	0.000	0.000	0.000	0.000
107	A	1110	CYS	0	-0.015	0.032	9.796	-0.182	-0.182	0.000	0.000	0.000	0.000
108	A	1111	LEU	0	0.002	-0.044	12.239	0.125	0.125	0.000	0.000	0.000	0.000
109	A	1112	TRP	0	0.081	0.037	14.219	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	1113	TYR	0	-0.061	-0.056	11.884	0.069	0.069	0.000	0.000	0.000	0.000
111	A	1114	ASN	0	0.034	0.025	18.384	-0.042	-0.042	0.000	0.000	0.000	0.000
112	A	1115	GLN	0	-0.015	-0.001	19.912	0.001	0.001	0.000	0.000	0.000	0.000
113	A	1116	LEU	0	0.019	0.006	24.216	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	1117	ALA	0	0.038	0.030	27.259	0.009	0.009	0.000	0.000	0.000	0.000
115	A	1118	TYR	0	-0.004	-0.038	29.212	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	1119	ASP	-1	-0.761	-0.881	32.908	0.006	0.006	0.000	0.000	0.000	0.000
117	A	1120	SER	0	-0.076	-0.030	30.020	0.002	0.002	0.000	0.000	0.000	0.000
118	A	1121	GLU	-1	-0.928	-0.967	30.670	0.034	0.034	0.000	0.000	0.000	0.000
119	A	1122	ASP	-1	-0.933	-0.956	25.595	0.054	0.054	0.000	0.000	0.000	0.000
120	A	1123	LEU	0	0.003	0.007	28.878	0.001	0.001	0.000	0.000	0.000	0.000
121	A	1124	PRO	0	-0.061	-0.034	28.859	0.002	0.002	0.000	0.000	0.000	0.000
122	A	1125	THR	0	0.017	0.003	25.270	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	1126	LEU	0	-0.117	-0.062	28.537	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	1127	SER	0	0.078	0.036	24.091	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	1128	GLU	-1	-0.908	-0.952	21.158	0.157	0.157	0.000	0.000	0.000	0.000
126	A	1129	ASN	0	-0.060	-0.029	17.986	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	1130	PRO	0	0.029	0.007	16.489	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	1131	SER	0	0.023	0.024	16.945	0.014	0.014	0.000	0.000	0.000	0.000
129	A	1132	SER	0	-0.061	-0.024	14.733	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	1134	THR	0	-0.001	0.011	14.101	0.009	0.009	0.000	0.000	0.000	0.000
131	A	1158	GLN	0	-0.050	-0.043	28.422	0.001	0.001	0.000	0.000	0.000	0.000
132	A	1159	HIS	0	0.022	-0.007	24.684	0.004	0.004	0.000	0.000	0.000	0.000
133	A	1160	LEU	0	0.044	0.040	19.743	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	1161	GLU	-1	-0.934	-0.962	20.017	-0.076	-0.076	0.000	0.000	0.000	0.000
135	A	1162	GLY	0	-0.046	-0.024	19.638	0.003	0.003	0.000	0.000	0.000	0.000
136	A	1163	HIS	0	-0.008	-0.018	19.402	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	1165	SER	0	0.069	0.005	12.550	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	1166	ASP	-1	-0.880	-0.929	13.411	-0.453	-0.453	0.000	0.000	0.000	0.000
139	A	1167	VAL	0	0.015	-0.007	15.907	-0.050	-0.050	0.000	0.000	0.000	0.000
140	A	1168	LEU	0	-0.038	-0.010	10.387	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	1169	GLN	0	-0.055	-0.028	11.824	-0.071	-0.071	0.000	0.000	0.000	0.000
142	A	1170	LYN	0	0.008	0.036	12.866	0.022	0.022	0.000	0.000	0.000	0.000
143	A	1171	TYR	0	0.047	-0.039	14.442	0.024	0.024	0.000	0.000	0.000	0.000
144	A	1172	LEU	0	-0.025	-0.022	8.313	0.067	0.067	0.000	0.000	0.000	0.000
145	A	1173	GLU	-1	-0.972	-0.994	12.308	-0.543	-0.543	0.000	0.000	0.000	0.000
146	A	1174	LYS	1	0.859	0.954	14.975	0.453	0.453	0.000	0.000	0.000	0.000
147	A	1175	GLY	0	0.035	-0.003	15.730	0.059	0.059	0.000	0.000	0.000	0.000
148	A	1176	LYS	1	0.977	0.983	12.689	0.433	0.433	0.000	0.000	0.000	0.000
149	A	1177	GLU	-1	-0.970	-0.984	13.004	-0.398	-0.398	0.000	0.000	0.000	0.000
150	A	1178	ARG	1	0.858	0.927	14.762	0.317	0.317	0.000	0.000	0.000	0.000
151	A	1179	LEU	0	0.022	0.030	10.822	0.016	0.016	0.000	0.000	0.000	0.000
152	A	1180	LEU	0	-0.005	0.020	7.943	-0.042	-0.042	0.000	0.000	0.000	0.000
153	A	1181	ARG	1	0.886	0.944	9.579	0.479	0.479	0.000	0.000	0.000	0.000
154	A	1182	SER	0	0.005	-0.044	8.668	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	1183	ASP	-1	-0.988	-0.992	11.344	-0.176	-0.176	0.000	0.000	0.000	0.000
156	A	1184	PRO	0	-0.005	0.010	15.025	0.038	0.038	0.000	0.000	0.000	0.000
157	A	1185	PRO	0	-0.004	-0.004	16.586	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	1186	LYS	1	0.880	0.932	19.389	0.079	0.079	0.000	0.000	0.000	0.000
159	A	1187	ALA	0	0.003	0.006	23.117	0.001	0.001	0.000	0.000	0.000	0.000
160	A	1188	HIS	0	-0.048	-0.025	24.935	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	1189	VAL	0	-0.031	-0.010	28.681	0.003	0.003	0.000	0.000	0.000	0.000
162	A	1190	THR	0	0.027	0.014	30.918	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	1191	ARG	1	0.871	0.951	34.181	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	1192	HIS	0	-0.012	-0.017	37.361	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	1193	PRO	0	-0.020	-0.045	39.726	0.002	0.002	0.000	0.000	0.000	0.000
166	A	1194	ARG	1	0.848	0.953	40.028	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	1195	PRO	0	-0.016	-0.015	44.460	0.000	0.000	0.000	0.000	0.000	0.000
168	A	1196	GLU	-1	-0.818	-0.927	44.278	0.031	0.031	0.000	0.000	0.000	0.000
169	A	1197	GLY	0	0.005	0.029	46.696	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1198	ASP	-1	-0.942	-0.969	41.833	0.040	0.040	0.000	0.000	0.000	0.000
171	A	1199	VAL	0	-0.087	-0.044	38.738	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	1200	THR	0	0.002	-0.018	36.222	0.003	0.003	0.000	0.000	0.000	0.000
173	A	1201	LEU	0	-0.060	0.002	33.359	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	1202	ARG	1	0.952	0.992	29.847	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	1203	CYS	0	-0.012	-0.006	25.457	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	1204	TRP	0	0.015	0.008	26.095	0.003	0.003	0.000	0.000	0.000	0.000
177	A	1205	ALA	0	0.059	0.026	20.703	0.002	0.002	0.000	0.000	0.000	0.000
178	A	1206	LEU	0	-0.016	-0.010	22.300	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	1207	GLY	0	0.006	-0.022	20.886	0.004	0.004	0.000	0.000	0.000	0.000
180	A	1208	PHE	0	-0.028	-0.005	15.604	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	1209	TYR	0	0.050	0.039	11.222	0.061	0.061	0.000	0.000	0.000	0.000
182	A	1210	PRO	0	0.071	0.042	8.984	0.003	0.003	0.000	0.000	0.000	0.000
183	A	1211	ALA	0	-0.019	-0.026	12.278	0.051	0.051	0.000	0.000	0.000	0.000
184	A	1212	ASP	-1	-0.897	-0.915	10.417	0.317	0.317	0.000	0.000	0.000	0.000
185	A	1213	ILE	0	-0.065	-0.056	12.946	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	1214	THR	0	-0.039	-0.011	15.230	0.015	0.015	0.000	0.000	0.000	0.000
187	A	1215	LEU	0	-0.034	-0.015	17.690	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	1216	THR	0	-0.007	0.006	21.250	0.000	0.000	0.000	0.000	0.000	0.000
189	A	1217	TRP	0	-0.019	-0.028	23.949	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	1218	GLN	0	0.022	0.013	24.769	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	1219	LYS	1	0.821	0.893	29.463	-0.077	-0.077	0.000	0.000	0.000	0.000
192	A	1220	ASP	-1	-0.951	-0.966	32.622	0.075	0.075	0.000	0.000	0.000	0.000
193	A	1221	GLY	0	-0.055	-0.020	28.904	0.001	0.001	0.000	0.000	0.000	0.000
194	A	1222	GLU	-1	-0.894	-0.937	28.551	0.122	0.122	0.000	0.000	0.000	0.000
195	A	1223	GLU	-1	-0.892	-0.953	25.113	0.150	0.150	0.000	0.000	0.000	0.000
196	A	1224	LEU	0	-0.035	-0.015	28.357	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	1225	THR	0	0.007	-0.003	28.304	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	1226	GLN	0	-0.125	-0.073	30.155	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	1227	ASP	-1	-0.850	-0.892	31.160	0.075	0.075	0.000	0.000	0.000	0.000
200	A	1228	VAL	0	-0.127	-0.098	27.711	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	1229	GLU	-1	-0.861	-0.936	30.185	0.049	0.049	0.000	0.000	0.000	0.000
202	A	1230	PHE	0	-0.025	-0.034	24.689	0.002	0.002	0.000	0.000	0.000	0.000
203	A	1231	VAL	0	-0.060	-0.001	25.347	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	1232	GLU	-1	-0.849	-0.914	22.752	0.091	0.091	0.000	0.000	0.000	0.000
205	A	1233	THR	0	-0.025	-0.013	17.953	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	1234	ARG	1	0.939	0.965	21.124	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	1235	PRO	0	0.017	0.013	21.580	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	1236	ALA	0	-0.051	-0.027	22.379	0.009	0.009	0.000	0.000	0.000	0.000
209	A	1237	GLY	0	-0.022	-0.018	23.381	0.005	0.005	0.000	0.000	0.000	0.000
210	A	1238	ASP	-1	-0.895	-0.948	23.417	-0.113	-0.113	0.000	0.000	0.000	0.000
211	A	1239	GLY	0	-0.032	-0.024	19.438	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	1240	THR	0	-0.073	0.016	18.110	0.005	0.005	0.000	0.000	0.000	0.000
213	A	1241	PHE	0	0.056	0.035	15.624	0.013	0.013	0.000	0.000	0.000	0.000
214	A	1242	GLN	0	-0.020	-0.023	19.990	0.011	0.011	0.000	0.000	0.000	0.000
215	A	1243	LYS	1	0.909	0.921	20.746	-0.083	-0.083	0.000	0.000	0.000	0.000
216	A	1244	TRP	0	0.027	0.008	23.559	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	1245	ALA	0	0.036	0.033	25.329	0.005	0.005	0.000	0.000	0.000	0.000
218	A	1246	ALA	0	-0.026	-0.030	27.172	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	1247	VAL	0	0.063	0.065	30.901	0.005	0.005	0.000	0.000	0.000	0.000
220	A	1248	VAL	0	0.017	0.000	33.659	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	1249	VAL	0	-0.013	0.008	35.908	0.002	0.002	0.000	0.000	0.000	0.000
222	A	1250	PRO	0	0.127	0.055	38.633	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	1251	LEU	0	-0.016	-0.017	42.229	0.001	0.001	0.000	0.000	0.000	0.000
224	A	1252	GLY	0	-0.030	-0.016	42.323	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	1253	LYS	1	0.861	0.928	40.304	-0.038	-0.038	0.000	0.000	0.000	0.000
226	A	1254	VAL	0	0.060	0.022	36.561	0.002	0.002	0.000	0.000	0.000	0.000
227	A	1255	GLN	0	0.056	0.023	36.218	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1256	SER	0	-0.029	-0.013	35.991	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1257	TYR	0	0.021	0.021	32.911	0.004	0.004	0.000	0.000	0.000	0.000
230	A	1258	THR	0	-0.057	-0.041	28.715	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	1260	HIS	0	0.026	0.015	21.910	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	1261	VAL	0	-0.002	-0.019	19.067	0.000	0.000	0.000	0.000	0.000	0.000
233	A	1262	ASP	-1	-0.859	-0.930	15.773	0.192	0.192	0.000	0.000	0.000	0.000
234	A	1263	HIS	0	0.052	-0.011	12.379	0.032	0.032	0.000	0.000	0.000	0.000
235	A	1264	GLU	-1	-0.808	-0.849	7.161	-0.111	-0.111	0.000	0.000	0.000	0.000
236	A	1265	GLY	0	0.028	0.012	10.631	-0.047	-0.047	0.000	0.000	0.000	0.000
237	A	1266	LEU	0	-0.157	-0.068	12.860	-0.034	-0.034	0.000	0.000	0.000	0.000
238	A	1267	PRO	0	-0.039	-0.023	14.548	0.024	0.024	0.000	0.000	0.000	0.000
239	A	1268	GLU	-1	-0.917	-0.981	16.464	0.158	0.158	0.000	0.000	0.000	0.000
240	A	1269	PRO	0	-0.013	0.025	17.294	-0.021	-0.021	0.000	0.000	0.000	0.000
241	A	1270	LEU	0	-0.003	0.013	19.414	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	1271	THR	0	-0.008	0.012	22.127	0.010	0.010	0.000	0.000	0.000	0.000
243	A	1272	LEU	0	0.021	0.011	24.253	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	1273	ARG	1	0.944	0.970	27.869	-0.049	-0.049	0.000	0.000	0.000	0.000
245	A	1274	TRP	0	-0.051	-0.060	30.984	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	1275	GLU	-1	-0.852	-0.934	30.549	0.008	0.008	0.000	0.000	0.000	0.000
247	A	1276	PRO	0	-0.046	0.012	31.238	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1001:GLY)