FMO DATABASE

FMODB ID: G6261

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3055746.001007
FMO2-HF: Nuclear repulsion	2953392.868783
FMO2-HF: Total energy	-102353.132224
FMO2-MP2: Total energy	-102649.81766

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.
-7.03	-4.374	0.128	-1.165	-1.618	0.003

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 : 0.012 / 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	-0.002	0.002	3.847	-0.408	0.930	-0.010	-0.667	-0.660	0.002
4	A	1004	SER	0	-0.026	-0.043	6.627	0.406	0.406	0.000	0.000	0.000	0.000
5	A	1005	LEU	0	-0.005	-0.002	10.250	0.088	0.088	0.000	0.000	0.000	0.000
6	A	1006	ARG	1	0.830	0.901	12.436	0.788	0.788	0.000	0.000	0.000	0.000
7	A	1007	TYR	-1	-0.852	-0.917	16.626	-0.419	-0.419	0.000	0.000	0.000	0.000
8	A	1008	PHE	0	0.028	0.012	18.035	0.021	0.021	0.000	0.000	0.000	0.000
9	A	1009	TYR	0	-0.011	-0.028	22.602	0.016	0.016	0.000	0.000	0.000	0.000
10	A	1010	THR	0	-0.012	-0.004	26.308	0.012	0.012	0.000	0.000	0.000	0.000
11	A	1011	ALA	0	0.008	-0.004	29.356	0.001	0.001	0.000	0.000	0.000	0.000
12	A	1012	VAL	0	0.007	0.004	32.998	0.003	0.003	0.000	0.000	0.000	0.000
13	A	1013	SER	0	0.031	0.017	36.328	0.000	0.000	0.000	0.000	0.000	0.000
14	A	1014	ARG	1	0.834	0.911	39.927	0.092	0.092	0.000	0.000	0.000	0.000
15	A	1015	PRO	0	-0.005	0.010	43.014	0.001	0.001	0.000	0.000	0.000	0.000
16	A	1016	GLY	0	-0.006	-0.001	45.911	0.003	0.003	0.000	0.000	0.000	0.000
17	A	1017	LEU	0	-0.044	-0.016	46.980	0.003	0.003	0.000	0.000	0.000	0.000
18	A	1018	GLY	0	-0.032	-0.019	45.870	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	1019	GLU	-1	-0.808	-0.887	41.301	-0.096	-0.096	0.000	0.000	0.000	0.000
20	A	1020	PRO	0	-0.045	-0.027	37.987	0.002	0.002	0.000	0.000	0.000	0.000
21	A	1021	TRP	0	-0.009	-0.002	35.196	0.001	0.001	0.000	0.000	0.000	0.000
22	A	1022	PHE	0	0.047	0.001	30.864	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	1023	ILE	0	-0.058	-0.026	28.256	0.005	0.005	0.000	0.000	0.000	0.000
24	A	1024	ILE	0	0.006	0.012	24.736	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	1025	VAL	0	-0.023	-0.017	21.751	0.013	0.013	0.000	0.000	0.000	0.000
26	A	1026	GLY	0	0.028	0.028	19.838	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	1027	TYR	0	-0.018	-0.032	15.607	0.056	0.056	0.000	0.000	0.000	0.000
28	A	1028	VAL	0	0.032	0.011	11.342	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	1029	ASP	-1	-0.768	-0.846	8.574	-1.794	-1.794	0.000	0.000	0.000	0.000
30	A	1030	ASP	-1	-0.817	-0.906	11.182	-0.219	-0.219	0.000	0.000	0.000	0.000
31	A	1031	MET	0	-0.072	-0.029	13.558	0.131	0.131	0.000	0.000	0.000	0.000
32	A	1032	GLN	0	-0.017	0.006	15.678	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	1033	VAL	0	-0.015	-0.015	16.224	0.027	0.027	0.000	0.000	0.000	0.000
34	A	1034	LEU	0	0.026	0.028	19.356	0.033	0.033	0.000	0.000	0.000	0.000
35	A	1035	ARG	1	0.825	0.899	22.461	0.192	0.192	0.000	0.000	0.000	0.000
36	A	1036	PHE	0	0.002	0.003	25.611	0.010	0.010	0.000	0.000	0.000	0.000
37	A	1037	SER	0	-0.010	-0.017	28.687	0.005	0.005	0.000	0.000	0.000	0.000
38	A	1038	SER	0	0.054	0.031	31.934	0.001	0.001	0.000	0.000	0.000	0.000
39	A	1039	LYS	1	0.791	0.886	35.199	0.134	0.134	0.000	0.000	0.000	0.000
40	A	1040	GLU	-1	-0.785	-0.827	31.965	-0.145	-0.145	0.000	0.000	0.000	0.000
41	A	1041	GLU	-1	-0.843	-0.922	34.795	-0.132	-0.132	0.000	0.000	0.000	0.000
42	A	1042	THR	0	0.021	-0.006	29.655	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	1043	PRO	0	-0.021	-0.006	26.196	0.008	0.008	0.000	0.000	0.000	0.000
44	A	1044	ARG	1	0.770	0.872	27.428	0.161	0.161	0.000	0.000	0.000	0.000
45	A	1045	MET	0	0.028	0.039	21.910	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	1049	ALA	0	0.033	0.014	20.487	0.027	0.027	0.000	0.000	0.000	0.000
47	A	1050	PRO	0	-0.036	-0.033	22.340	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	1051	TRP	0	-0.052	-0.024	15.808	0.026	0.026	0.000	0.000	0.000	0.000
49	A	1052	LEU	0	-0.001	0.019	17.184	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	1053	GLU	-1	-0.919	-0.969	19.505	-0.244	-0.244	0.000	0.000	0.000	0.000
51	A	1054	GLN	0	-0.065	-0.043	21.862	0.007	0.007	0.000	0.000	0.000	0.000
52	A	1055	GLU	-1	-0.948	-0.956	23.955	-0.213	-0.213	0.000	0.000	0.000	0.000
53	A	1056	GLU	-1	-0.951	-0.969	26.146	-0.141	-0.141	0.000	0.000	0.000	0.000
54	A	1057	ALA	0	-0.077	-0.038	28.231	0.005	0.005	0.000	0.000	0.000	0.000
55	A	1058	ASP	-1	-0.784	-0.892	21.621	-0.367	-0.367	0.000	0.000	0.000	0.000
56	A	1059	ASP	-1	-0.815	-0.887	22.478	-0.333	-0.333	0.000	0.000	0.000	0.000
57	A	1060	TRP	0	-0.001	-0.037	17.760	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	1061	GLU	-1	-0.898	-0.958	24.096	-0.243	-0.243	0.000	0.000	0.000	0.000
59	A	1062	GLN	0	-0.050	-0.032	23.745	0.037	0.037	0.000	0.000	0.000	0.000
60	A	1063	GLN	0	0.010	-0.020	20.126	0.025	0.025	0.000	0.000	0.000	0.000
61	A	1064	THR	0	-0.004	0.000	24.489	0.016	0.016	0.000	0.000	0.000	0.000
62	A	1065	HIS	0	-0.024	0.006	28.057	0.021	0.021	0.000	0.000	0.000	0.000
63	A	1066	ILE	0	-0.007	0.006	23.938	0.015	0.015	0.000	0.000	0.000	0.000
64	A	1067	VAL	0	0.024	0.003	24.782	0.016	0.016	0.000	0.000	0.000	0.000
65	A	1068	THR	0	-0.070	-0.048	27.407	0.019	0.019	0.000	0.000	0.000	0.000
66	A	1069	ILE	0	-0.027	-0.011	31.170	0.014	0.014	0.000	0.000	0.000	0.000
67	A	1070	GLN	0	-0.002	-0.005	24.720	0.005	0.005	0.000	0.000	0.000	0.000
68	A	1071	GLY	0	0.047	0.019	29.939	0.007	0.007	0.000	0.000	0.000	0.000
69	A	1072	GLN	0	-0.062	-0.036	31.150	0.006	0.006	0.000	0.000	0.000	0.000
70	A	1073	LEU	0	-0.046	-0.017	30.756	0.012	0.012	0.000	0.000	0.000	0.000
71	A	1074	SER	0	-0.006	-0.004	32.969	0.011	0.011	0.000	0.000	0.000	0.000
72	A	1075	GLU	-1	-0.855	-0.930	34.407	-0.112	-0.112	0.000	0.000	0.000	0.000
73	A	1076	ARG	1	0.899	0.946	36.161	0.146	0.146	0.000	0.000	0.000	0.000
74	A	1077	ASN	0	-0.049	-0.016	32.636	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	1078	LEU	0	0.046	0.029	35.188	0.005	0.005	0.000	0.000	0.000	0.000
76	A	1079	MET	0	-0.009	-0.008	36.721	0.009	0.009	0.000	0.000	0.000	0.000
77	A	1080	THR	0	-0.005	-0.012	38.078	0.005	0.005	0.000	0.000	0.000	0.000
78	A	1081	LEU	0	0.010	0.018	34.106	0.005	0.005	0.000	0.000	0.000	0.000
79	A	1082	VAL	0	0.012	0.011	38.654	0.005	0.005	0.000	0.000	0.000	0.000
80	A	1083	HIS	0	-0.016	-0.015	41.056	0.003	0.003	0.000	0.000	0.000	0.000
81	A	1084	PHE	0	-0.067	-0.027	39.500	0.004	0.004	0.000	0.000	0.000	0.000
82	A	1085	TYR	0	-0.038	-0.051	36.513	0.005	0.005	0.000	0.000	0.000	0.000
83	A	1086	ASN	0	-0.053	-0.016	42.192	0.004	0.004	0.000	0.000	0.000	0.000
84	A	1087	LYS	1	0.796	0.924	38.628	0.085	0.085	0.000	0.000	0.000	0.000
85	A	1088	SER	0	-0.014	-0.004	44.411	0.001	0.001	0.000	0.000	0.000	0.000
86	A	1089	MET	0	-0.062	-0.035	44.755	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	1090	ASP	-1	-0.885	-0.942	46.351	-0.061	-0.061	0.000	0.000	0.000	0.000
88	A	1091	ASP	-1	-0.864	-0.941	43.634	-0.068	-0.068	0.000	0.000	0.000	0.000
89	A	1092	SER	0	-0.138	-0.069	40.554	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	1093	HIS	1	0.879	0.929	38.659	0.081	0.081	0.000	0.000	0.000	0.000
91	A	1094	THR	0	-0.014	-0.016	33.491	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	1095	LEU	0	-0.026	-0.012	31.162	0.005	0.005	0.000	0.000	0.000	0.000
93	A	1096	GLN	0	-0.023	-0.002	27.269	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	1097	TRP	0	-0.074	-0.041	25.112	0.010	0.010	0.000	0.000	0.000	0.000
95	A	1098	LEU	0	0.010	0.007	18.981	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	1099	GLN	0	-0.012	-0.008	20.465	0.006	0.006	0.000	0.000	0.000	0.000
97	A	1100	DAS	0	0.034	-0.004	16.735	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	1101	CYS	0	-0.032	0.014	13.590	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	1102	ASP	-1	-0.757	-0.838	9.169	-1.016	-1.016	0.000	0.000	0.000	0.000
100	A	1103	VAL	0	-0.033	-0.040	8.618	0.235	0.235	0.000	0.000	0.000	0.000
101	A	1104	GLU	-1	-0.795	-0.910	2.839	-6.068	-4.930	0.137	-0.461	-0.814	0.001
102	A	1105	PRO	0	0.000	0.009	6.277	0.607	0.607	0.000	0.000	0.000	0.000
103	A	1106	ASP	-1	-0.908	-0.938	5.606	-0.298	-0.298	0.000	0.000	0.000	0.000
104	A	1107	ARG	1	0.762	0.865	3.778	0.747	0.927	0.001	-0.037	-0.144	0.000
105	A	1108	HIS	0	-0.028	-0.007	6.030	0.293	0.293	0.000	0.000	0.000	0.000
106	A	1109	LEU	0	-0.049	-0.019	8.610	0.268	0.268	0.000	0.000	0.000	0.000
107	A	1110	CYS	0	-0.042	-0.007	9.265	-0.272	-0.272	0.000	0.000	0.000	0.000
108	A	1111	LEU	0	-0.010	0.010	11.533	0.182	0.182	0.000	0.000	0.000	0.000
109	A	1112	TRP	0	0.041	0.011	13.370	-0.114	-0.114	0.000	0.000	0.000	0.000
110	A	1113	TYR	0	-0.037	-0.024	12.776	0.118	0.118	0.000	0.000	0.000	0.000
111	A	1114	ASN	0	0.050	0.023	18.775	0.000	0.000	0.000	0.000	0.000	0.000
112	A	1115	GLN	0	0.008	0.017	20.167	0.008	0.008	0.000	0.000	0.000	0.000
113	A	1116	LEU	0	0.030	-0.001	24.411	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	1117	ALA	0	0.033	0.027	27.592	0.010	0.010	0.000	0.000	0.000	0.000
115	A	1118	TYR	0	-0.026	-0.032	29.615	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	1119	ASP	-1	-0.805	-0.911	33.270	-0.088	-0.088	0.000	0.000	0.000	0.000
117	A	1120	SER	0	-0.031	-0.009	30.835	0.006	0.006	0.000	0.000	0.000	0.000
118	A	1121	GLU	-1	-0.847	-0.895	31.210	-0.082	-0.082	0.000	0.000	0.000	0.000
119	A	1122	ASP	-1	-0.903	-0.958	26.378	-0.155	-0.155	0.000	0.000	0.000	0.000
120	A	1123	LEU	0	-0.034	-0.022	29.425	0.012	0.012	0.000	0.000	0.000	0.000
121	A	1124	PRO	0	-0.050	-0.017	29.101	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	1125	THR	0	0.008	-0.016	25.236	0.008	0.008	0.000	0.000	0.000	0.000
123	A	1126	LEU	0	-0.110	-0.057	27.934	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	1127	SER	0	0.052	0.025	23.203	0.002	0.002	0.000	0.000	0.000	0.000
125	A	1128	GLU	-1	-0.896	-0.940	20.361	-0.262	-0.262	0.000	0.000	0.000	0.000
126	A	1129	ASN	0	-0.024	-0.027	17.012	0.007	0.007	0.000	0.000	0.000	0.000
127	A	1130	PRO	0	-0.014	-0.007	16.045	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	1131	SER	0	-0.009	-0.003	16.275	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	1132	SER	0	0.008	0.019	14.973	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	1134	THR	0	-0.006	0.014	14.410	-0.066	-0.066	0.000	0.000	0.000	0.000
131	A	1158	GLN	0	-0.049	-0.044	28.124	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	1159	HIS	0	-0.032	-0.027	24.689	0.012	0.012	0.000	0.000	0.000	0.000
133	A	1160	LEU	0	0.057	0.041	20.320	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	1161	GLU	-1	-0.850	-0.930	20.025	-0.386	-0.386	0.000	0.000	0.000	0.000
135	A	1162	GLY	0	-0.039	-0.018	19.265	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	1163	HIS	0	-0.002	-0.002	19.368	0.004	0.004	0.000	0.000	0.000	0.000
137	A	1165	SER	0	0.057	-0.004	13.134	-0.101	-0.101	0.000	0.000	0.000	0.000
138	A	1166	ASP	-1	-0.904	-0.942	13.555	-0.737	-0.737	0.000	0.000	0.000	0.000
139	A	1167	VAL	0	0.013	0.000	15.989	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	1168	LEU	0	-0.005	0.006	9.265	0.036	0.036	0.000	0.000	0.000	0.000
141	A	1169	GLN	0	-0.022	-0.020	11.404	-0.107	-0.107	0.000	0.000	0.000	0.000
142	A	1170	LYN	0	-0.047	-0.012	12.486	0.026	0.026	0.000	0.000	0.000	0.000
143	A	1171	TYR	0	0.053	0.002	14.125	0.069	0.069	0.000	0.000	0.000	0.000
144	A	1172	LEU	0	-0.048	-0.025	7.963	0.078	0.078	0.000	0.000	0.000	0.000
145	A	1173	GLU	-1	-0.937	-0.951	11.764	-0.392	-0.392	0.000	0.000	0.000	0.000
146	A	1174	LYS	1	0.791	0.895	14.359	0.491	0.491	0.000	0.000	0.000	0.000
147	A	1175	GLY	0	0.053	0.010	15.003	0.072	0.072	0.000	0.000	0.000	0.000
148	A	1176	LYS	1	0.856	0.928	12.140	0.294	0.294	0.000	0.000	0.000	0.000
149	A	1177	GLU	-1	-0.835	-0.925	12.831	-0.166	-0.166	0.000	0.000	0.000	0.000
150	A	1178	ARG	1	0.774	0.870	14.613	0.246	0.246	0.000	0.000	0.000	0.000
151	A	1179	LEU	0	-0.001	0.020	10.640	0.032	0.032	0.000	0.000	0.000	0.000
152	A	1180	LEU	0	-0.006	0.006	7.576	-0.075	-0.075	0.000	0.000	0.000	0.000
153	A	1181	ARG	1	0.767	0.868	9.475	0.331	0.331	0.000	0.000	0.000	0.000
154	A	1182	SER	0	0.043	0.012	8.968	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	1183	ASP	-1	-0.926	-0.958	11.457	0.091	0.091	0.000	0.000	0.000	0.000
156	A	1184	PRO	0	0.016	0.014	15.237	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	1185	PRO	0	-0.012	-0.003	16.376	-0.045	-0.045	0.000	0.000	0.000	0.000
158	A	1186	LYS	1	0.795	0.902	19.523	-0.066	-0.066	0.000	0.000	0.000	0.000
159	A	1187	ALA	0	-0.003	-0.001	22.897	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	1188	HIS	0	-0.030	-0.010	24.761	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	1189	VAL	0	-0.069	-0.027	28.376	0.001	0.001	0.000	0.000	0.000	0.000
162	A	1190	THR	0	0.003	0.001	31.072	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	1191	ARG	1	0.854	0.949	34.382	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	1192	HIS	0	-0.025	-0.014	37.284	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	1193	PRO	0	-0.010	-0.008	40.054	0.001	0.001	0.000	0.000	0.000	0.000
166	A	1194	ARG	1	0.859	0.921	41.025	-0.038	-0.038	0.000	0.000	0.000	0.000
167	A	1195	PRO	0	0.002	-0.022	44.762	0.001	0.001	0.000	0.000	0.000	0.000
168	A	1196	GLU	-1	-0.861	-0.906	44.299	0.033	0.033	0.000	0.000	0.000	0.000
169	A	1197	GLY	0	0.013	0.015	47.066	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1198	ASP	-1	-0.860	-0.940	41.883	0.053	0.053	0.000	0.000	0.000	0.000
171	A	1199	VAL	0	-0.081	-0.051	38.652	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	1200	THR	0	0.037	0.014	36.260	0.001	0.001	0.000	0.000	0.000	0.000
173	A	1201	LEU	0	-0.041	-0.009	33.361	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	1202	ARG	1	0.832	0.895	30.806	-0.041	-0.041	0.000	0.000	0.000	0.000
175	A	1203	CYS	0	-0.059	-0.003	25.956	0.004	0.004	0.000	0.000	0.000	0.000
176	A	1204	TRP	0	-0.015	-0.017	26.290	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	1205	ALA	0	0.064	0.033	20.840	0.015	0.015	0.000	0.000	0.000	0.000
178	A	1206	LEU	0	-0.009	-0.019	22.830	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	1207	GLY	0	0.042	0.010	21.369	0.019	0.019	0.000	0.000	0.000	0.000
180	A	1208	PHE	0	-0.047	-0.001	15.839	0.002	0.002	0.000	0.000	0.000	0.000
181	A	1209	TYR	0	0.065	0.021	11.084	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	1210	PRO	0	0.065	0.047	9.175	0.056	0.056	0.000	0.000	0.000	0.000
183	A	1211	ALA	0	-0.024	-0.031	12.462	0.092	0.092	0.000	0.000	0.000	0.000
184	A	1212	ASP	-1	-0.912	-0.952	11.176	0.138	0.138	0.000	0.000	0.000	0.000
185	A	1213	ILE	0	-0.048	-0.030	13.214	0.065	0.065	0.000	0.000	0.000	0.000
186	A	1214	THR	0	-0.021	0.005	15.562	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	1215	LEU	0	-0.011	-0.014	17.834	0.010	0.010	0.000	0.000	0.000	0.000
188	A	1216	THR	0	-0.026	-0.007	21.359	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	1217	TRP	0	-0.021	-0.035	24.300	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1218	GLN	0	0.021	0.010	26.038	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	1219	LYS	1	0.848	0.911	29.341	-0.098	-0.098	0.000	0.000	0.000	0.000
192	A	1220	ASP	-1	-0.949	-0.985	32.944	0.115	0.115	0.000	0.000	0.000	0.000
193	A	1221	GLY	0	0.006	0.005	29.574	0.002	0.002	0.000	0.000	0.000	0.000
194	A	1222	GLU	-1	-0.910	-0.942	29.174	0.122	0.122	0.000	0.000	0.000	0.000
195	A	1223	GLU	-1	-0.834	-0.918	24.924	0.196	0.196	0.000	0.000	0.000	0.000
196	A	1224	LEU	0	-0.032	-0.022	28.249	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	1225	THR	0	-0.052	-0.012	28.977	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	1226	GLN	0	-0.071	-0.041	30.800	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	1227	ASP	-1	-0.893	-0.937	31.453	0.043	0.043	0.000	0.000	0.000	0.000
200	A	1228	VAL	0	-0.085	-0.045	28.310	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	1229	GLU	-1	-0.825	-0.898	29.782	0.036	0.036	0.000	0.000	0.000	0.000
202	A	1230	PHE	0	-0.008	-0.021	26.074	0.010	0.010	0.000	0.000	0.000	0.000
203	A	1231	VAL	0	-0.054	-0.007	26.026	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	1232	GLU	-1	-0.806	-0.924	22.323	0.019	0.019	0.000	0.000	0.000	0.000
205	A	1233	THR	0	-0.044	-0.009	18.166	0.006	0.006	0.000	0.000	0.000	0.000
206	A	1234	ARG	1	0.927	0.969	21.463	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	1235	PRO	0	0.047	0.020	21.518	0.010	0.010	0.000	0.000	0.000	0.000
208	A	1236	ALA	0	-0.058	-0.041	22.437	0.014	0.014	0.000	0.000	0.000	0.000
209	A	1237	GLY	0	-0.030	-0.022	23.688	0.007	0.007	0.000	0.000	0.000	0.000
210	A	1238	ASP	-1	-0.842	-0.893	21.641	-0.105	-0.105	0.000	0.000	0.000	0.000
211	A	1239	GLY	0	0.020	0.019	19.558	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	1240	THR	0	-0.060	-0.020	18.090	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	1241	PHE	0	0.020	0.009	16.340	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	1242	GLN	0	-0.021	-0.011	20.033	0.025	0.025	0.000	0.000	0.000	0.000
215	A	1243	LYS	1	0.854	0.931	20.782	-0.048	-0.048	0.000	0.000	0.000	0.000
216	A	1244	TRP	0	0.006	0.006	23.410	0.009	0.009	0.000	0.000	0.000	0.000
217	A	1245	ALA	0	0.060	0.030	25.585	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	1246	ALA	0	-0.037	-0.015	27.506	0.004	0.004	0.000	0.000	0.000	0.000
219	A	1247	VAL	0	0.063	0.039	31.178	0.001	0.001	0.000	0.000	0.000	0.000
220	A	1248	VAL	0	-0.019	0.002	34.027	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	1249	VAL	0	0.005	0.005	36.207	0.004	0.004	0.000	0.000	0.000	0.000
222	A	1250	PRO	0	0.043	0.035	39.188	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	1251	LEU	0	0.018	0.007	42.580	0.005	0.005	0.000	0.000	0.000	0.000
224	A	1252	GLY	0	-0.052	-0.035	43.021	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	1253	LYS	1	0.825	0.915	41.210	-0.056	-0.056	0.000	0.000	0.000	0.000
226	A	1254	VAL	0	0.051	0.018	37.142	0.001	0.001	0.000	0.000	0.000	0.000
227	A	1255	GLN	0	0.054	0.025	36.529	0.008	0.008	0.000	0.000	0.000	0.000
228	A	1256	SER	0	0.052	0.048	35.969	0.004	0.004	0.000	0.000	0.000	0.000
229	A	1257	TYR	0	-0.014	0.007	33.133	0.005	0.005	0.000	0.000	0.000	0.000
230	A	1258	THR	0	-0.026	-0.025	28.561	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	1260	HIS	0	0.019	0.010	22.432	0.005	0.005	0.000	0.000	0.000	0.000
232	A	1261	VAL	0	-0.006	-0.014	19.286	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	1262	ASP	-1	-0.852	-0.930	16.091	0.399	0.399	0.000	0.000	0.000	0.000
234	A	1263	HIS	0	0.017	-0.020	13.105	0.041	0.041	0.000	0.000	0.000	0.000
235	A	1264	GLU	-1	-0.811	-0.881	7.500	0.476	0.476	0.000	0.000	0.000	0.000
236	A	1265	GLY	0	0.024	0.012	10.916	0.069	0.069	0.000	0.000	0.000	0.000
237	A	1266	LEU	0	-0.119	-0.058	13.410	-0.061	-0.061	0.000	0.000	0.000	0.000
238	A	1267	PRO	0	-0.066	-0.040	14.978	0.068	0.068	0.000	0.000	0.000	0.000
239	A	1268	GLU	-1	-0.919	-0.960	16.643	0.485	0.485	0.000	0.000	0.000	0.000
240	A	1269	PRO	0	-0.005	0.015	18.016	-0.039	-0.039	0.000	0.000	0.000	0.000
241	A	1270	LEU	0	-0.009	-0.003	19.658	-0.036	-0.036	0.000	0.000	0.000	0.000
242	A	1271	THR	0	-0.015	-0.009	22.422	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	1272	LEU	0	-0.004	0.007	24.234	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	1273	ARG	1	0.881	0.917	27.813	-0.139	-0.139	0.000	0.000	0.000	0.000
245	A	1274	TRP	0	-0.004	-0.034	31.204	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	1275	GLU	-1	-0.786	-0.911	30.948	0.069	0.069	0.000	0.000	0.000	0.000
247	A	1276	PRO	0	-0.067	-0.001	31.113	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)