FMO DATABASE

FMODB ID: 17L7Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3053119.709457
FMO2-HF: Nuclear repulsion	2950768.939371
FMO2-HF: Total energy	-102350.770085
FMO2-MP2: Total energy	-102647.595196

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.
-6.994	-4.675	-0.007	-1.07	-1.241	0.004

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 : -0.002 / q_NPA : -0.003

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	-0.024	-0.012	3.799	-0.908	0.749	-0.018	-0.898	-0.741	0.004
4	A	1004	SER	0	-0.037	-0.043	6.806	0.367	0.367	0.000	0.000	0.000	0.000
5	A	1005	LEU	0	-0.024	-0.018	10.155	0.060	0.060	0.000	0.000	0.000	0.000
6	A	1006	ARG	1	0.831	0.905	11.732	0.752	0.752	0.000	0.000	0.000	0.000
7	A	1007	TYR	-1	-0.837	-0.903	16.457	-0.417	-0.417	0.000	0.000	0.000	0.000
8	A	1008	PHE	0	-0.006	-0.013	17.787	0.028	0.028	0.000	0.000	0.000	0.000
9	A	1009	TYR	0	-0.024	-0.019	22.515	0.013	0.013	0.000	0.000	0.000	0.000
10	A	1010	THR	0	-0.001	0.015	26.183	0.015	0.015	0.000	0.000	0.000	0.000
11	A	1011	ALA	0	0.003	0.011	29.158	0.001	0.001	0.000	0.000	0.000	0.000
12	A	1012	VAL	0	-0.008	-0.002	32.656	0.005	0.005	0.000	0.000	0.000	0.000
13	A	1013	SER	0	0.056	0.037	35.761	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	1014	ARG	1	0.792	0.909	39.202	0.088	0.088	0.000	0.000	0.000	0.000
15	A	1015	PRO	0	-0.010	0.005	42.327	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	1016	GLY	0	0.010	0.011	45.255	0.003	0.003	0.000	0.000	0.000	0.000
17	A	1017	LEU	0	-0.045	-0.016	46.478	0.003	0.003	0.000	0.000	0.000	0.000
18	A	1018	GLY	0	-0.031	-0.014	45.379	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	1019	GLU	-1	-0.810	-0.903	41.211	-0.093	-0.093	0.000	0.000	0.000	0.000
20	A	1020	PRO	0	-0.021	-0.024	37.448	0.002	0.002	0.000	0.000	0.000	0.000
21	A	1021	TRP	0	-0.018	-0.012	34.348	0.002	0.002	0.000	0.000	0.000	0.000
22	A	1022	PHE	0	0.050	-0.004	30.105	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	1023	ILE	0	-0.066	-0.040	28.001	0.007	0.007	0.000	0.000	0.000	0.000
24	A	1024	ILE	0	0.000	0.026	23.906	0.004	0.004	0.000	0.000	0.000	0.000
25	A	1025	VAL	0	-0.067	-0.038	21.298	0.011	0.011	0.000	0.000	0.000	0.000
26	A	1026	GLY	0	0.061	0.041	19.528	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	1027	TYR	0	-0.014	-0.014	15.394	0.044	0.044	0.000	0.000	0.000	0.000
28	A	1028	VAL	0	0.003	0.002	11.558	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	1029	ASP	-1	-0.754	-0.845	8.436	-1.746	-1.746	0.000	0.000	0.000	0.000
30	A	1030	ASP	-1	-0.836	-0.905	11.087	-0.146	-0.146	0.000	0.000	0.000	0.000
31	A	1031	MET	0	-0.033	-0.032	13.452	0.120	0.120	0.000	0.000	0.000	0.000
32	A	1032	GLN	0	-0.036	-0.009	15.636	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	1033	VAL	0	-0.015	-0.012	16.291	0.026	0.026	0.000	0.000	0.000	0.000
34	A	1034	LEU	0	0.033	0.019	19.328	0.032	0.032	0.000	0.000	0.000	0.000
35	A	1035	ARG	1	0.876	0.909	22.378	0.191	0.191	0.000	0.000	0.000	0.000
36	A	1036	PHE	0	0.021	0.022	25.512	0.003	0.003	0.000	0.000	0.000	0.000
37	A	1037	SER	0	0.019	0.007	28.549	0.002	0.002	0.000	0.000	0.000	0.000
38	A	1038	SER	0	0.104	0.042	31.688	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	1039	LYS	1	0.798	0.901	34.733	0.133	0.133	0.000	0.000	0.000	0.000
40	A	1040	GLU	-1	-0.806	-0.848	31.784	-0.143	-0.143	0.000	0.000	0.000	0.000
41	A	1041	GLU	-1	-0.881	-0.939	34.878	-0.130	-0.130	0.000	0.000	0.000	0.000
42	A	1042	THR	0	0.021	-0.005	30.169	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	1043	PRO	0	-0.009	-0.004	26.512	0.010	0.010	0.000	0.000	0.000	0.000
44	A	1044	ARG	1	0.731	0.843	27.212	0.157	0.157	0.000	0.000	0.000	0.000
45	A	1045	MET	0	0.027	0.051	22.194	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	1049	ALA	0	0.029	0.021	20.599	0.023	0.023	0.000	0.000	0.000	0.000
47	A	1050	PRO	0	-0.028	-0.024	22.658	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	1051	TRP	0	-0.035	-0.037	16.071	0.011	0.011	0.000	0.000	0.000	0.000
49	A	1052	LEU	0	-0.024	0.010	17.462	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	1053	GLU	-1	-0.929	-0.967	19.803	-0.277	-0.277	0.000	0.000	0.000	0.000
51	A	1054	GLN	0	-0.126	-0.068	22.198	0.005	0.005	0.000	0.000	0.000	0.000
52	A	1055	GLU	-1	-0.943	-0.970	24.668	-0.211	-0.211	0.000	0.000	0.000	0.000
53	A	1056	GLU	-1	-0.867	-0.926	26.067	-0.160	-0.160	0.000	0.000	0.000	0.000
54	A	1057	ALA	0	-0.102	-0.058	27.271	0.016	0.016	0.000	0.000	0.000	0.000
55	A	1058	ASP	-1	-0.840	-0.903	22.373	-0.370	-0.370	0.000	0.000	0.000	0.000
56	A	1059	ASP	-1	-0.855	-0.907	23.086	-0.327	-0.327	0.000	0.000	0.000	0.000
57	A	1060	TRP	0	-0.018	-0.048	18.121	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	1061	GLU	-1	-0.865	-0.948	24.296	-0.250	-0.250	0.000	0.000	0.000	0.000
59	A	1062	GLN	0	-0.041	-0.027	23.778	0.040	0.040	0.000	0.000	0.000	0.000
60	A	1063	GLN	0	-0.012	-0.028	20.132	0.022	0.022	0.000	0.000	0.000	0.000
61	A	1064	THR	0	0.004	-0.006	24.199	0.019	0.019	0.000	0.000	0.000	0.000
62	A	1065	HIS	0	-0.043	-0.010	27.646	0.020	0.020	0.000	0.000	0.000	0.000
63	A	1066	ILE	0	0.007	0.009	23.893	0.019	0.019	0.000	0.000	0.000	0.000
64	A	1067	VAL	0	0.028	0.016	24.988	0.013	0.013	0.000	0.000	0.000	0.000
65	A	1068	THR	0	-0.060	-0.031	27.471	0.021	0.021	0.000	0.000	0.000	0.000
66	A	1069	ILE	0	-0.040	-0.022	30.991	0.016	0.016	0.000	0.000	0.000	0.000
67	A	1070	GLN	0	0.011	0.008	24.135	0.004	0.004	0.000	0.000	0.000	0.000
68	A	1071	GLY	0	0.027	-0.009	29.646	0.005	0.005	0.000	0.000	0.000	0.000
69	A	1072	GLN	0	-0.104	-0.047	30.532	0.007	0.007	0.000	0.000	0.000	0.000
70	A	1073	LEU	0	-0.083	-0.031	30.583	0.013	0.013	0.000	0.000	0.000	0.000
71	A	1074	SER	0	0.090	0.060	32.899	0.004	0.004	0.000	0.000	0.000	0.000
72	A	1075	GLU	-1	-0.837	-0.933	34.244	-0.107	-0.107	0.000	0.000	0.000	0.000
73	A	1076	ARG	1	0.915	0.953	36.095	0.136	0.136	0.000	0.000	0.000	0.000
74	A	1077	ASN	0	-0.053	-0.029	32.187	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	1078	LEU	0	0.018	0.023	35.110	0.004	0.004	0.000	0.000	0.000	0.000
76	A	1079	MET	0	0.027	0.027	36.462	0.008	0.008	0.000	0.000	0.000	0.000
77	A	1080	THR	0	0.001	-0.018	38.206	0.004	0.004	0.000	0.000	0.000	0.000
78	A	1081	LEU	0	0.008	-0.008	33.804	0.004	0.004	0.000	0.000	0.000	0.000
79	A	1082	VAL	0	-0.042	-0.010	38.305	0.004	0.004	0.000	0.000	0.000	0.000
80	A	1083	HIS	0	-0.050	-0.022	40.828	0.003	0.003	0.000	0.000	0.000	0.000
81	A	1084	PHE	0	-0.046	-0.020	39.405	0.004	0.004	0.000	0.000	0.000	0.000
82	A	1085	TYR	0	-0.043	-0.053	35.918	0.005	0.005	0.000	0.000	0.000	0.000
83	A	1086	ASN	0	-0.059	-0.015	41.825	0.004	0.004	0.000	0.000	0.000	0.000
84	A	1087	LYS	1	0.888	0.967	38.865	0.067	0.067	0.000	0.000	0.000	0.000
85	A	1088	SER	0	0.022	0.014	44.345	0.000	0.000	0.000	0.000	0.000	0.000
86	A	1089	MET	0	-0.050	0.000	43.989	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	1090	ASP	-1	-0.936	-0.990	45.589	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	1091	ASP	-1	-0.849	-0.926	43.763	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	1092	SER	0	-0.152	-0.093	39.719	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	1093	HIS	1	0.857	0.912	37.822	0.071	0.071	0.000	0.000	0.000	0.000
91	A	1094	THR	0	-0.020	-0.013	32.872	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	1095	LEU	0	0.002	0.007	30.711	0.005	0.005	0.000	0.000	0.000	0.000
93	A	1096	GLN	0	-0.055	-0.039	26.662	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	1097	TRP	0	-0.059	-0.042	24.889	0.005	0.005	0.000	0.000	0.000	0.000
95	A	1098	LEU	0	0.027	0.007	18.704	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	1099	GLN	0	-0.018	-0.014	20.031	0.003	0.003	0.000	0.000	0.000	0.000
97	A	1100	DAS	0	0.033	-0.001	16.367	0.001	0.001	0.000	0.000	0.000	0.000
98	A	1101	CYS	0	-0.014	0.014	13.260	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	1102	ASP	-1	-0.767	-0.844	8.617	-0.924	-0.924	0.000	0.000	0.000	0.000
100	A	1103	VAL	0	-0.031	-0.009	8.915	0.006	0.006	0.000	0.000	0.000	0.000
101	A	1104	GLU	-1	-0.760	-0.921	3.389	-5.202	-4.678	0.011	-0.147	-0.387	0.000
102	A	1105	PRO	0	-0.033	0.008	6.813	0.502	0.502	0.000	0.000	0.000	0.000
103	A	1106	ASP	-1	-0.889	-0.920	6.110	-0.579	-0.579	0.000	0.000	0.000	0.000
104	A	1107	ARG	1	0.786	0.894	3.801	0.609	0.747	0.000	-0.025	-0.113	0.000
105	A	1108	HIS	0	-0.043	-0.025	6.465	0.361	0.361	0.000	0.000	0.000	0.000
106	A	1109	LEU	0	0.006	-0.015	8.682	0.237	0.237	0.000	0.000	0.000	0.000
107	A	1110	CYS	0	-0.062	0.001	9.496	-0.250	-0.250	0.000	0.000	0.000	0.000
108	A	1111	LEU	0	0.001	-0.030	11.542	0.108	0.108	0.000	0.000	0.000	0.000
109	A	1112	TRP	0	0.061	0.045	13.502	-0.110	-0.110	0.000	0.000	0.000	0.000
110	A	1113	TYR	0	-0.034	-0.023	12.030	0.119	0.119	0.000	0.000	0.000	0.000
111	A	1114	ASN	0	0.036	0.015	18.372	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	1115	GLN	0	-0.010	0.006	19.426	0.012	0.012	0.000	0.000	0.000	0.000
113	A	1116	LEU	0	0.015	0.007	24.205	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	1117	ALA	0	0.035	0.025	27.249	0.011	0.011	0.000	0.000	0.000	0.000
115	A	1118	TYR	0	-0.049	-0.045	29.203	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	1119	ASP	-1	-0.788	-0.903	32.900	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	1120	SER	0	-0.051	-0.018	30.022	0.005	0.005	0.000	0.000	0.000	0.000
118	A	1121	GLU	-1	-0.862	-0.916	30.572	-0.061	-0.061	0.000	0.000	0.000	0.000
119	A	1122	ASP	-1	-0.914	-0.951	25.655	-0.123	-0.123	0.000	0.000	0.000	0.000
120	A	1123	LEU	0	-0.012	-0.001	28.869	0.010	0.010	0.000	0.000	0.000	0.000
121	A	1124	PRO	0	-0.060	-0.036	28.848	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	1125	THR	0	0.002	-0.010	25.272	0.005	0.005	0.000	0.000	0.000	0.000
123	A	1126	LEU	0	-0.116	-0.055	28.062	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	1127	SER	0	0.079	0.034	23.234	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	1128	GLU	-1	-0.965	-0.977	20.340	-0.211	-0.211	0.000	0.000	0.000	0.000
126	A	1129	ASN	0	-0.007	-0.019	17.476	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	1130	PRO	0	0.007	0.011	15.692	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	1131	SER	0	0.037	0.015	16.048	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	1132	SER	0	-0.055	-0.009	14.218	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	1134	THR	0	0.015	0.025	14.045	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	1158	GLN	0	-0.061	-0.051	28.471	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	1159	HIS	0	-0.011	-0.019	24.520	0.013	0.013	0.000	0.000	0.000	0.000
133	A	1160	LEU	0	0.057	0.045	20.433	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	1161	GLU	-1	-0.887	-0.955	20.026	-0.374	-0.374	0.000	0.000	0.000	0.000
135	A	1162	GLY	0	-0.044	-0.022	19.434	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	1163	HIS	0	-0.011	-0.003	19.378	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	1165	SER	0	0.100	0.020	12.686	-0.080	-0.080	0.000	0.000	0.000	0.000
138	A	1166	ASP	-1	-0.934	-0.958	13.472	-0.767	-0.767	0.000	0.000	0.000	0.000
139	A	1167	VAL	0	0.017	-0.012	15.907	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	1168	LEU	0	-0.024	-0.004	9.475	0.037	0.037	0.000	0.000	0.000	0.000
141	A	1169	GLN	0	-0.056	-0.032	11.381	-0.112	-0.112	0.000	0.000	0.000	0.000
142	A	1170	LYN	0	-0.031	-0.005	12.885	0.052	0.052	0.000	0.000	0.000	0.000
143	A	1171	TYR	0	0.088	0.006	14.497	0.057	0.057	0.000	0.000	0.000	0.000
144	A	1172	LEU	0	-0.051	-0.025	8.555	0.110	0.110	0.000	0.000	0.000	0.000
145	A	1173	GLU	-1	-0.934	-0.962	12.322	-0.491	-0.491	0.000	0.000	0.000	0.000
146	A	1174	LYS	1	0.829	0.934	14.990	0.528	0.528	0.000	0.000	0.000	0.000
147	A	1175	GLY	0	0.033	0.003	15.738	0.075	0.075	0.000	0.000	0.000	0.000
148	A	1176	LYS	1	0.911	0.954	12.673	0.296	0.296	0.000	0.000	0.000	0.000
149	A	1177	GLU	-1	-0.864	-0.921	13.010	-0.212	-0.212	0.000	0.000	0.000	0.000
150	A	1178	ARG	1	0.823	0.910	14.764	0.262	0.262	0.000	0.000	0.000	0.000
151	A	1179	LEU	0	0.021	0.022	10.907	0.041	0.041	0.000	0.000	0.000	0.000
152	A	1180	LEU	0	0.006	0.024	7.664	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	1181	ARG	1	0.811	0.890	9.584	0.337	0.337	0.000	0.000	0.000	0.000
154	A	1182	SER	0	0.024	-0.009	8.758	-0.035	-0.035	0.000	0.000	0.000	0.000
155	A	1183	ASP	-1	-0.944	-0.973	11.335	0.067	0.067	0.000	0.000	0.000	0.000
156	A	1184	PRO	0	0.028	0.028	15.015	0.018	0.018	0.000	0.000	0.000	0.000
157	A	1185	PRO	0	0.001	0.011	16.510	-0.053	-0.053	0.000	0.000	0.000	0.000
158	A	1186	LYS	1	0.783	0.877	19.358	-0.074	-0.074	0.000	0.000	0.000	0.000
159	A	1187	ALA	0	0.007	0.008	23.128	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	1188	HIS	0	-0.011	-0.013	24.946	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	1189	VAL	0	-0.051	-0.012	28.691	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	1190	THR	0	0.002	0.003	30.928	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	1191	ARG	1	0.881	0.962	34.190	-0.072	-0.072	0.000	0.000	0.000	0.000
164	A	1192	HIS	0	-0.019	-0.023	37.378	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	1193	PRO	0	-0.028	-0.024	39.734	0.000	0.000	0.000	0.000	0.000	0.000
166	A	1194	ARG	1	0.862	0.913	40.375	-0.054	-0.054	0.000	0.000	0.000	0.000
167	A	1195	PRO	0	-0.007	-0.015	44.467	0.001	0.001	0.000	0.000	0.000	0.000
168	A	1196	GLU	-1	-0.859	-0.917	44.107	0.046	0.046	0.000	0.000	0.000	0.000
169	A	1197	GLY	0	0.030	0.031	46.687	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1198	ASP	-1	-0.904	-0.955	41.892	0.065	0.065	0.000	0.000	0.000	0.000
171	A	1199	VAL	0	-0.079	-0.034	38.318	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	1200	THR	0	-0.003	-0.012	36.434	0.001	0.001	0.000	0.000	0.000	0.000
173	A	1201	LEU	0	-0.075	-0.003	33.039	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	1202	ARG	1	0.862	0.931	30.222	-0.058	-0.058	0.000	0.000	0.000	0.000
175	A	1203	CYS	0	-0.070	-0.026	25.538	0.000	0.000	0.000	0.000	0.000	0.000
176	A	1204	TRP	0	0.013	0.011	26.111	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	1205	ALA	0	0.053	0.023	20.729	0.015	0.015	0.000	0.000	0.000	0.000
178	A	1206	LEU	0	-0.021	-0.008	22.308	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	1207	GLY	0	0.024	-0.016	20.895	0.023	0.023	0.000	0.000	0.000	0.000
180	A	1208	PHE	0	-0.020	-0.008	15.381	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	1209	TYR	0	0.046	0.037	10.812	0.004	0.004	0.000	0.000	0.000	0.000
182	A	1210	PRO	0	0.044	0.026	8.981	0.055	0.055	0.000	0.000	0.000	0.000
183	A	1211	ALA	0	-0.024	-0.035	12.285	0.091	0.091	0.000	0.000	0.000	0.000
184	A	1212	ASP	-1	-0.900	-0.925	10.578	0.233	0.233	0.000	0.000	0.000	0.000
185	A	1213	ILE	0	-0.083	-0.061	12.951	0.049	0.049	0.000	0.000	0.000	0.000
186	A	1214	THR	0	-0.034	-0.011	15.328	-0.034	-0.034	0.000	0.000	0.000	0.000
187	A	1215	LEU	0	-0.029	-0.008	17.696	0.002	0.002	0.000	0.000	0.000	0.000
188	A	1216	THR	0	-0.006	0.004	21.257	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	1217	TRP	0	-0.024	-0.028	23.955	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	1218	GLN	0	-0.026	-0.024	25.765	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	1219	LYS	1	0.841	0.899	29.470	-0.121	-0.121	0.000	0.000	0.000	0.000
192	A	1220	ASP	-1	-0.925	-0.953	32.655	0.134	0.134	0.000	0.000	0.000	0.000
193	A	1221	GLY	0	-0.028	-0.011	28.912	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1222	GLU	-1	-0.950	-0.967	28.557	0.160	0.160	0.000	0.000	0.000	0.000
195	A	1223	GLU	-1	-0.822	-0.908	25.031	0.235	0.235	0.000	0.000	0.000	0.000
196	A	1224	LEU	0	-0.042	-0.020	28.362	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	1225	THR	0	0.011	-0.008	28.196	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	1226	GLN	0	-0.117	-0.057	30.068	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	1227	ASP	-1	-0.838	-0.912	30.803	0.069	0.069	0.000	0.000	0.000	0.000
200	A	1228	VAL	0	-0.109	-0.089	27.944	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	1229	GLU	-1	-0.804	-0.890	30.188	0.060	0.060	0.000	0.000	0.000	0.000
202	A	1230	PHE	0	-0.032	-0.034	25.503	0.012	0.012	0.000	0.000	0.000	0.000
203	A	1231	VAL	0	-0.051	-0.009	25.338	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	1232	GLU	-1	-0.818	-0.911	22.715	0.062	0.062	0.000	0.000	0.000	0.000
205	A	1233	THR	0	-0.036	-0.010	18.014	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	1234	ARG	1	0.920	0.954	21.128	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	1235	PRO	0	0.032	0.012	21.593	0.010	0.010	0.000	0.000	0.000	0.000
208	A	1236	ALA	0	-0.049	-0.021	22.383	0.011	0.011	0.000	0.000	0.000	0.000
209	A	1237	GLY	0	-0.018	-0.019	23.387	0.003	0.003	0.000	0.000	0.000	0.000
210	A	1238	ASP	-1	-0.867	-0.918	22.832	-0.080	-0.080	0.000	0.000	0.000	0.000
211	A	1239	GLY	0	-0.009	-0.017	19.423	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	1240	THR	0	-0.088	-0.007	18.116	0.004	0.004	0.000	0.000	0.000	0.000
213	A	1241	PHE	0	0.056	0.036	16.014	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	1242	GLN	0	-0.028	-0.018	19.996	0.020	0.020	0.000	0.000	0.000	0.000
215	A	1243	LYS	1	0.940	0.952	20.474	-0.099	-0.099	0.000	0.000	0.000	0.000
216	A	1244	TRP	0	-0.010	-0.005	23.565	0.006	0.006	0.000	0.000	0.000	0.000
217	A	1245	ALA	0	0.047	0.041	25.269	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	1246	ALA	0	-0.030	-0.024	27.178	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	1247	VAL	0	0.051	0.064	30.907	0.001	0.001	0.000	0.000	0.000	0.000
220	A	1248	VAL	0	0.007	-0.008	33.665	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	1249	VAL	0	-0.027	0.001	35.851	0.002	0.002	0.000	0.000	0.000	0.000
222	A	1250	PRO	0	0.128	0.057	38.640	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	1251	LEU	0	-0.026	-0.020	42.257	0.005	0.005	0.000	0.000	0.000	0.000
224	A	1252	GLY	0	-0.029	-0.023	42.332	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	1253	LYS	1	0.875	0.940	40.350	-0.069	-0.069	0.000	0.000	0.000	0.000
226	A	1254	VAL	0	0.047	0.019	36.913	0.001	0.001	0.000	0.000	0.000	0.000
227	A	1255	GLN	0	0.048	0.026	36.487	0.007	0.007	0.000	0.000	0.000	0.000
228	A	1256	SER	0	-0.007	0.009	35.985	0.003	0.003	0.000	0.000	0.000	0.000
229	A	1257	TYR	0	0.029	0.035	32.922	0.004	0.004	0.000	0.000	0.000	0.000
230	A	1258	THR	0	-0.012	-0.018	28.343	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	1260	HIS	0	0.033	0.014	22.006	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	1261	VAL	0	-0.011	-0.025	18.895	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	1262	ASP	-1	-0.855	-0.922	15.659	0.468	0.468	0.000	0.000	0.000	0.000
234	A	1263	HIS	0	0.041	-0.007	12.893	0.043	0.043	0.000	0.000	0.000	0.000
235	A	1264	GLU	-1	-0.810	-0.879	7.121	0.650	0.650	0.000	0.000	0.000	0.000
236	A	1265	GLY	0	0.030	0.010	10.642	0.054	0.054	0.000	0.000	0.000	0.000
237	A	1266	LEU	0	-0.138	-0.064	12.845	-0.086	-0.086	0.000	0.000	0.000	0.000
238	A	1267	PRO	0	-0.051	-0.030	14.530	0.077	0.077	0.000	0.000	0.000	0.000
239	A	1268	GLU	-1	-0.933	-0.981	16.448	0.523	0.523	0.000	0.000	0.000	0.000
240	A	1269	PRO	0	-0.004	0.023	17.467	-0.050	-0.050	0.000	0.000	0.000	0.000
241	A	1270	LEU	0	-0.015	0.007	19.425	-0.048	-0.048	0.000	0.000	0.000	0.000
242	A	1271	THR	0	-0.002	0.007	22.138	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	1272	LEU	0	0.013	0.013	24.230	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	1273	ARG	1	0.907	0.933	27.879	-0.147	-0.147	0.000	0.000	0.000	0.000
245	A	1274	TRP	0	-0.014	-0.050	30.996	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	1275	GLU	-1	-0.882	-0.952	30.549	0.077	0.077	0.000	0.000	0.000	0.000
247	A	1276	PRO	0	-0.038	0.016	31.236	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)