FMO DATABASE

FMODB ID: GRVQ1

Calculation Name: 4F18-A-Xray547

Preferred Name:

Target Type:

Ligand Name: hydrogen arsenate

Ligand 3-letter code: 8AR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4F18

Chain ID: A

ChEMBL ID:

UniProt ID: C3K8K1

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	373
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5510202.473434
FMO2-HF: Nuclear repulsion	5376456.036715
FMO2-HF: Total energy	-133746.436718
FMO2-MP2: Total energy	-134139.96269

3D Structure Molmil

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:1000:MET)

Summations of interaction energy for fragment #1(A:1000:MET)

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.
36.778	42.066	2.422	-2.233	-5.478	-0.012

Interaction energy analysis for fragmet #1(A:1000:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.909

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	1002	ILE	0	-0.022	0.002	3.707	5.292	6.719	-0.032	-0.376	-1.019	0.000
4	A	1003	ASN	0	0.009	-0.012	4.607	4.250	4.474	-0.001	-0.012	-0.211	0.000
55	A	1054	LYS	1	0.890	0.941	4.682	29.838	30.219	0.002	-0.051	-0.332	0.000
58	A	1057	HIS	0	0.021	0.011	3.753	3.112	3.316	0.000	-0.025	-0.179	0.000
306	A	1306	GLN	0	-0.011	-0.028	2.327	8.869	10.245	1.031	-0.884	-1.523	-0.004
309	A	1309	GLN	0	0.040	0.017	4.796	-1.696	-1.735	-0.001	-0.005	0.044	0.000
369	A	1370	LEU	0	-0.013	0.000	2.475	-3.367	-2.806	1.363	-0.376	-1.549	-0.004
370	A	1371	LEU	0	-0.015	-0.017	3.237	-7.431	-6.277	0.060	-0.504	-0.709	-0.004
5	A	1004	GLY	0	0.066	0.013	8.070	1.170	1.170	0.000	0.000	0.000	0.000
6	A	1005	GLY	0	0.060	0.017	11.791	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	1006	GLY	0	0.022	0.008	15.287	0.189	0.189	0.000	0.000	0.000	0.000
8	A	1007	ALA	0	-0.040	-0.005	18.725	0.439	0.439	0.000	0.000	0.000	0.000
9	A	1008	THR	0	0.029	0.024	21.475	-0.215	-0.215	0.000	0.000	0.000	0.000
10	A	1009	LEU	0	-0.036	0.007	23.601	0.074	0.074	0.000	0.000	0.000	0.000
11	A	1010	PRO	0	0.058	0.027	21.921	0.281	0.281	0.000	0.000	0.000	0.000
12	A	1011	GLN	0	-0.025	-0.018	20.501	-0.497	-0.497	0.000	0.000	0.000	0.000
13	A	1012	ALA	0	0.060	0.029	20.103	-0.760	-0.760	0.000	0.000	0.000	0.000
14	A	1013	LEU	0	0.012	0.037	21.235	-0.330	-0.330	0.000	0.000	0.000	0.000
15	A	1014	TYR	0	-0.032	-0.026	16.780	-0.383	-0.383	0.000	0.000	0.000	0.000
16	A	1015	GLN	0	-0.036	-0.023	16.206	-0.515	-0.515	0.000	0.000	0.000	0.000
17	A	1016	THR	0	-0.007	0.009	17.858	0.330	0.330	0.000	0.000	0.000	0.000
18	A	1017	SER	0	-0.003	-0.011	16.693	-1.176	-1.176	0.000	0.000	0.000	0.000
19	A	1018	GLY	0	0.031	0.018	15.626	0.789	0.789	0.000	0.000	0.000	0.000
20	A	1019	VAL	0	-0.052	-0.015	16.599	0.410	0.410	0.000	0.000	0.000	0.000
21	A	1020	LEU	0	0.014	0.014	12.407	0.142	0.142	0.000	0.000	0.000	0.000
22	A	1021	THR	0	-0.014	-0.007	12.487	0.168	0.168	0.000	0.000	0.000	0.000
23	A	1022	ALA	0	0.045	0.001	9.163	-1.522	-1.522	0.000	0.000	0.000	0.000
24	A	1023	GLY	0	0.041	0.017	5.195	-0.759	-0.759	0.000	0.000	0.000	0.000
25	A	1024	PHE	0	-0.034	-0.008	5.626	-4.939	-4.939	0.000	0.000	0.000	0.000
26	A	1025	ALA	0	0.007	0.017	7.365	0.942	0.942	0.000	0.000	0.000	0.000
27	A	1026	GLN	0	-0.025	-0.022	8.682	3.690	3.690	0.000	0.000	0.000	0.000
28	A	1027	TYR	0	-0.011	-0.008	12.389	-0.142	-0.142	0.000	0.000	0.000	0.000
29	A	1028	ILE	0	0.020	0.014	12.116	1.190	1.190	0.000	0.000	0.000	0.000
30	A	1029	GLY	0	-0.011	0.003	16.196	0.272	0.272	0.000	0.000	0.000	0.000
31	A	1030	VAL	0	-0.018	-0.004	17.876	0.351	0.351	0.000	0.000	0.000	0.000
32	A	1031	GLY	0	-0.002	0.006	20.662	0.633	0.633	0.000	0.000	0.000	0.000
33	A	1032	SER	0	-0.018	-0.048	21.205	-0.530	-0.530	0.000	0.000	0.000	0.000
34	A	1033	GLY	0	0.036	0.023	21.492	-0.378	-0.378	0.000	0.000	0.000	0.000
35	A	1034	ASN	0	-0.024	-0.020	19.484	-0.130	-0.130	0.000	0.000	0.000	0.000
36	A	1035	GLY	0	0.068	0.028	17.124	-0.730	-0.730	0.000	0.000	0.000	0.000
37	A	1036	LYS	1	0.772	0.875	17.026	11.180	11.180	0.000	0.000	0.000	0.000
38	A	1037	ALA	0	0.000	0.003	18.384	-0.365	-0.365	0.000	0.000	0.000	0.000
39	A	1038	ALA	0	0.053	0.036	14.001	-0.204	-0.204	0.000	0.000	0.000	0.000
40	A	1039	PHE	0	0.017	0.004	13.143	-0.695	-0.695	0.000	0.000	0.000	0.000
41	A	1040	LEU	0	-0.039	-0.020	14.608	-0.478	-0.478	0.000	0.000	0.000	0.000
42	A	1041	ASN	0	-0.036	-0.042	16.576	0.399	0.399	0.000	0.000	0.000	0.000
43	A	1042	ASN	0	-0.027	-0.012	9.423	-1.248	-1.248	0.000	0.000	0.000	0.000
44	A	1043	ASP	-1	-0.767	-0.824	12.245	-16.832	-16.832	0.000	0.000	0.000	0.000
45	A	1044	TYR	0	0.027	-0.021	8.832	-0.647	-0.647	0.000	0.000	0.000	0.000
46	A	1045	THR	0	-0.043	-0.043	12.211	0.586	0.586	0.000	0.000	0.000	0.000
47	A	1046	LYS	1	0.820	0.892	15.301	15.282	15.282	0.000	0.000	0.000	0.000
48	A	1047	PHE	0	-0.054	-0.019	11.035	0.506	0.506	0.000	0.000	0.000	0.000
49	A	1048	GLN	0	0.035	0.017	11.797	-0.612	-0.612	0.000	0.000	0.000	0.000
50	A	1049	ALA	0	0.060	0.030	14.836	-0.265	-0.265	0.000	0.000	0.000	0.000
51	A	1050	GLY	0	-0.006	-0.006	16.816	-0.041	-0.041	0.000	0.000	0.000	0.000
52	A	1051	VAL	0	-0.043	-0.009	10.237	-0.256	-0.256	0.000	0.000	0.000	0.000
53	A	1052	THR	0	0.064	0.009	11.669	0.102	0.102	0.000	0.000	0.000	0.000
54	A	1053	ASN	0	-0.015	0.021	7.036	-0.244	-0.244	0.000	0.000	0.000	0.000
56	A	1055	ASN	0	0.020	0.017	5.447	4.808	4.808	0.000	0.000	0.000	0.000
57	A	1056	VAL	0	-0.046	-0.010	6.727	-2.134	-2.134	0.000	0.000	0.000	0.000
59	A	1058	TRP	0	-0.019	0.003	8.947	2.739	2.739	0.000	0.000	0.000	0.000
60	A	1059	ALA	0	0.017	0.008	12.418	-0.201	-0.201	0.000	0.000	0.000	0.000
61	A	1060	GLY	0	0.023	0.025	15.533	0.269	0.269	0.000	0.000	0.000	0.000
62	A	1061	SER	0	-0.042	-0.057	18.780	0.373	0.373	0.000	0.000	0.000	0.000
63	A	1062	ASP	-1	-0.728	-0.839	22.084	-12.118	-12.118	0.000	0.000	0.000	0.000
64	A	1063	SER	0	-0.076	-0.040	24.982	0.368	0.368	0.000	0.000	0.000	0.000
65	A	1064	LYS	1	0.827	0.942	24.714	9.684	9.684	0.000	0.000	0.000	0.000
66	A	1065	LEU	0	-0.027	-0.007	20.468	0.059	0.059	0.000	0.000	0.000	0.000
67	A	1066	SER	0	-0.005	-0.027	24.799	0.399	0.399	0.000	0.000	0.000	0.000
68	A	1067	ALA	0	0.065	0.018	26.857	-0.291	-0.291	0.000	0.000	0.000	0.000
69	A	1068	THR	0	0.045	0.039	27.692	-0.067	-0.067	0.000	0.000	0.000	0.000
70	A	1069	GLU	-1	-0.755	-0.820	23.100	-12.213	-12.213	0.000	0.000	0.000	0.000
71	A	1070	LEU	0	0.002	-0.003	23.164	-0.484	-0.484	0.000	0.000	0.000	0.000
72	A	1071	SER	0	-0.010	-0.023	24.209	-0.253	-0.253	0.000	0.000	0.000	0.000
73	A	1072	THR	0	0.018	0.011	22.494	0.023	0.023	0.000	0.000	0.000	0.000
74	A	1073	TYR	0	0.019	0.006	15.354	-0.538	-0.538	0.000	0.000	0.000	0.000
75	A	1074	ALA	0	-0.023	-0.020	21.061	-0.341	-0.341	0.000	0.000	0.000	0.000
76	A	1075	SER	0	-0.042	-0.031	23.408	0.021	0.021	0.000	0.000	0.000	0.000
77	A	1076	ALA	0	0.016	0.005	21.602	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	1077	LYS	1	0.874	0.957	15.976	15.607	15.607	0.000	0.000	0.000	0.000
79	A	1078	GLN	0	-0.011	-0.007	17.858	-0.636	-0.636	0.000	0.000	0.000	0.000
80	A	1079	PRO	0	-0.027	-0.015	19.387	-0.392	-0.392	0.000	0.000	0.000	0.000
81	A	1080	THR	0	0.058	0.034	16.180	0.199	0.199	0.000	0.000	0.000	0.000
82	A	1081	TRP	0	-0.006	-0.021	13.312	-1.045	-1.045	0.000	0.000	0.000	0.000
83	A	1082	GLY	0	0.074	0.048	14.730	-0.890	-0.890	0.000	0.000	0.000	0.000
84	A	1083	LYS	1	0.878	0.932	17.476	12.909	12.909	0.000	0.000	0.000	0.000
85	A	1084	LEU	0	-0.020	0.010	17.455	-0.775	-0.775	0.000	0.000	0.000	0.000
86	A	1085	ILE	0	-0.033	-0.013	17.230	0.879	0.879	0.000	0.000	0.000	0.000
87	A	1086	GLN	0	0.021	-0.006	18.921	-0.564	-0.564	0.000	0.000	0.000	0.000
88	A	1087	VAL	0	0.003	0.003	20.569	0.593	0.593	0.000	0.000	0.000	0.000
89	A	1088	PRO	0	0.032	0.030	22.623	-0.462	-0.462	0.000	0.000	0.000	0.000
90	A	1089	SER	0	-0.051	-0.013	21.530	-0.361	-0.361	0.000	0.000	0.000	0.000
91	A	1090	VAL	0	0.009	-0.003	23.482	-0.077	-0.077	0.000	0.000	0.000	0.000
92	A	1091	GLY	0	0.028	0.022	26.805	0.083	0.083	0.000	0.000	0.000	0.000
93	A	1092	THR	0	-0.034	-0.044	29.309	-0.247	-0.247	0.000	0.000	0.000	0.000
94	A	1093	SER	0	0.014	0.000	31.328	0.134	0.134	0.000	0.000	0.000	0.000
95	A	1094	VAL	0	-0.025	-0.001	32.844	-0.346	-0.346	0.000	0.000	0.000	0.000
96	A	1095	ALA	0	0.044	0.027	34.801	0.325	0.325	0.000	0.000	0.000	0.000
97	A	1096	ILE	0	0.018	0.003	36.714	-0.113	-0.113	0.000	0.000	0.000	0.000
98	A	1097	PRO	0	0.000	0.014	36.061	0.187	0.187	0.000	0.000	0.000	0.000
99	A	1098	PHE	0	-0.033	-0.041	39.379	0.008	0.008	0.000	0.000	0.000	0.000
100	A	1099	ASN	0	-0.042	-0.008	41.441	0.018	0.018	0.000	0.000	0.000	0.000
101	A	1100	LYS	1	0.919	0.961	43.294	6.448	6.448	0.000	0.000	0.000	0.000
102	A	1101	SER	0	0.006	0.014	47.101	0.004	0.004	0.000	0.000	0.000	0.000
103	A	1102	GLY	0	0.081	0.024	48.999	0.100	0.100	0.000	0.000	0.000	0.000
104	A	1103	SER	0	-0.022	-0.012	50.130	-0.116	-0.116	0.000	0.000	0.000	0.000
105	A	1104	ALA	0	0.018	0.023	51.858	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	1105	ALA	0	0.003	0.010	49.270	-0.120	-0.120	0.000	0.000	0.000	0.000
107	A	1106	VAL	0	0.000	0.003	46.987	0.119	0.119	0.000	0.000	0.000	0.000
108	A	1107	ASP	-1	-0.808	-0.911	47.243	-6.732	-6.732	0.000	0.000	0.000	0.000
109	A	1108	LEU	0	0.007	0.017	44.508	0.153	0.153	0.000	0.000	0.000	0.000
110	A	1109	SER	0	0.024	-0.005	47.992	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	1110	VAL	0	0.011	-0.016	45.423	-0.080	-0.080	0.000	0.000	0.000	0.000
112	A	1111	GLN	0	0.058	0.009	47.152	-0.080	-0.080	0.000	0.000	0.000	0.000
113	A	1112	GLU	-1	-0.723	-0.801	49.703	-6.133	-6.133	0.000	0.000	0.000	0.000
114	A	1113	LEU	0	0.008	0.010	41.723	-0.053	-0.053	0.000	0.000	0.000	0.000
115	A	1114	CYS	0	-0.089	-0.018	44.933	0.008	0.008	0.000	0.000	0.000	0.000
116	A	1115	GLY	0	0.076	0.029	46.306	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	1116	VAL	0	-0.029	-0.004	44.470	0.010	0.010	0.000	0.000	0.000	0.000
118	A	1117	PHE	0	-0.048	-0.038	39.406	-0.112	-0.112	0.000	0.000	0.000	0.000
119	A	1118	SER	0	-0.013	-0.026	43.441	-0.107	-0.107	0.000	0.000	0.000	0.000
120	A	1119	GLY	0	-0.022	-0.007	46.090	0.030	0.030	0.000	0.000	0.000	0.000
121	A	1120	ARG	1	0.766	0.870	48.075	6.306	6.306	0.000	0.000	0.000	0.000
122	A	1121	ILE	0	-0.064	-0.023	49.968	0.147	0.147	0.000	0.000	0.000	0.000
123	A	1122	ASN	0	0.046	0.015	49.376	-0.090	-0.090	0.000	0.000	0.000	0.000
124	A	1123	THR	0	0.014	0.004	50.748	0.008	0.008	0.000	0.000	0.000	0.000
125	A	1124	TRP	0	-0.038	-0.016	45.812	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	1125	ASP	-1	-0.774	-0.890	52.275	-5.710	-5.710	0.000	0.000	0.000	0.000
127	A	1126	GLY	0	-0.028	-0.003	54.419	0.084	0.084	0.000	0.000	0.000	0.000
128	A	1127	ILE	0	-0.059	-0.016	48.613	-0.060	-0.060	0.000	0.000	0.000	0.000
129	A	1128	SER	0	-0.007	-0.033	52.896	0.067	0.067	0.000	0.000	0.000	0.000
130	A	1129	GLY	0	0.017	-0.004	54.321	-0.077	-0.077	0.000	0.000	0.000	0.000
131	A	1130	SER	0	-0.021	-0.009	51.852	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	1131	GLY	0	0.003	0.000	52.700	-0.083	-0.083	0.000	0.000	0.000	0.000
133	A	1132	ARG	1	0.728	0.863	48.039	6.535	6.535	0.000	0.000	0.000	0.000
134	A	1133	THR	0	0.017	0.009	53.954	0.007	0.007	0.000	0.000	0.000	0.000
135	A	1134	GLY	0	-0.006	-0.005	53.657	-0.090	-0.090	0.000	0.000	0.000	0.000
136	A	1135	PRO	0	-0.009	-0.013	50.117	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	1136	ILE	0	-0.025	-0.009	46.005	-0.089	-0.089	0.000	0.000	0.000	0.000
138	A	1137	VAL	0	-0.017	-0.006	42.762	0.029	0.029	0.000	0.000	0.000	0.000
139	A	1138	VAL	0	0.031	0.020	39.999	-0.144	-0.144	0.000	0.000	0.000	0.000
140	A	1139	VAL	0	0.016	0.011	36.053	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	1140	TYR	0	0.000	0.007	35.191	-0.143	-0.143	0.000	0.000	0.000	0.000
142	A	1141	ARG	1	0.811	0.898	26.174	10.857	10.857	0.000	0.000	0.000	0.000
143	A	1142	SER	0	-0.010	-0.003	29.764	0.082	0.082	0.000	0.000	0.000	0.000
144	A	1143	GLU	-1	-0.713	-0.832	25.771	-10.941	-10.941	0.000	0.000	0.000	0.000
145	A	1144	SER	0	-0.025	-0.024	25.555	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	1145	SER	0	-0.015	-0.009	25.533	-0.683	-0.683	0.000	0.000	0.000	0.000
147	A	1146	GLY	0	0.062	0.003	26.238	0.350	0.350	0.000	0.000	0.000	0.000
148	A	1147	THR	0	-0.020	-0.009	27.634	0.188	0.188	0.000	0.000	0.000	0.000
149	A	1148	THR	0	0.027	0.021	29.997	0.326	0.326	0.000	0.000	0.000	0.000
150	A	1149	GLU	-1	-0.765	-0.809	29.118	-10.192	-10.192	0.000	0.000	0.000	0.000
151	A	1150	LEU	0	-0.028	-0.024	29.238	0.298	0.298	0.000	0.000	0.000	0.000
152	A	1151	PHE	0	0.008	0.016	32.850	0.244	0.244	0.000	0.000	0.000	0.000
153	A	1152	THR	0	0.015	-0.019	34.596	0.240	0.240	0.000	0.000	0.000	0.000
154	A	1153	ARG	1	0.858	0.917	31.015	9.635	9.635	0.000	0.000	0.000	0.000
155	A	1154	PHE	0	0.021	0.017	37.093	0.233	0.233	0.000	0.000	0.000	0.000
156	A	1155	LEU	0	0.006	-0.014	39.565	0.215	0.215	0.000	0.000	0.000	0.000
157	A	1156	ASN	0	-0.089	-0.053	39.893	0.158	0.158	0.000	0.000	0.000	0.000
158	A	1157	ALA	0	-0.025	-0.001	41.183	0.158	0.158	0.000	0.000	0.000	0.000
159	A	1158	LYS	1	0.848	0.930	42.966	7.155	7.155	0.000	0.000	0.000	0.000
160	A	1160	ASN	0	0.012	0.001	46.807	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	1161	ALA	0	-0.008	0.001	49.708	0.126	0.126	0.000	0.000	0.000	0.000
162	A	1162	GLU	-1	-0.748	-0.815	47.456	-6.347	-6.347	0.000	0.000	0.000	0.000
163	A	1163	THR	0	-0.004	-0.006	50.731	0.070	0.070	0.000	0.000	0.000	0.000
164	A	1164	GLY	0	-0.020	-0.019	48.258	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	1165	ASN	0	-0.007	-0.006	45.120	0.016	0.016	0.000	0.000	0.000	0.000
166	A	1166	PHE	0	0.049	0.023	40.813	-0.073	-0.073	0.000	0.000	0.000	0.000
167	A	1167	ALA	0	0.021	0.016	38.855	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	1168	VAL	0	0.018	0.007	33.986	-0.128	-0.128	0.000	0.000	0.000	0.000
169	A	1169	THR	0	0.004	0.004	33.173	-0.189	-0.189	0.000	0.000	0.000	0.000
170	A	1170	THR	0	0.029	0.023	27.634	-0.132	-0.132	0.000	0.000	0.000	0.000
171	A	1171	THR	0	-0.005	-0.007	30.516	-0.237	-0.237	0.000	0.000	0.000	0.000
172	A	1172	PHE	0	0.031	0.010	32.596	0.195	0.195	0.000	0.000	0.000	0.000
173	A	1173	GLY	0	0.015	0.007	35.759	0.213	0.213	0.000	0.000	0.000	0.000
174	A	1174	THR	0	-0.010	-0.007	35.745	0.127	0.127	0.000	0.000	0.000	0.000
175	A	1175	SER	0	-0.052	-0.021	37.299	0.099	0.099	0.000	0.000	0.000	0.000
176	A	1176	PHE	0	0.042	0.028	38.912	0.106	0.106	0.000	0.000	0.000	0.000
177	A	1177	SER	0	0.016	-0.001	42.671	0.018	0.018	0.000	0.000	0.000	0.000
178	A	1178	GLY	0	-0.013	0.003	44.868	0.110	0.110	0.000	0.000	0.000	0.000
179	A	1179	GLY	0	-0.024	-0.001	43.597	0.080	0.080	0.000	0.000	0.000	0.000
180	A	1180	LEU	0	-0.017	-0.015	39.297	-0.075	-0.075	0.000	0.000	0.000	0.000
181	A	1181	PRO	0	0.038	0.017	42.773	0.152	0.152	0.000	0.000	0.000	0.000
182	A	1182	ALA	0	0.011	-0.001	44.901	-0.107	-0.107	0.000	0.000	0.000	0.000
183	A	1183	GLY	0	-0.006	-0.005	45.493	0.029	0.029	0.000	0.000	0.000	0.000
184	A	1184	ALA	0	-0.032	0.003	41.233	-0.099	-0.099	0.000	0.000	0.000	0.000
185	A	1185	VAL	0	-0.026	-0.021	37.417	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	1186	ALA	0	0.008	0.014	34.487	-0.152	-0.152	0.000	0.000	0.000	0.000
187	A	1187	ALA	0	0.009	-0.006	32.735	0.029	0.029	0.000	0.000	0.000	0.000
188	A	1188	THR	0	-0.007	-0.009	26.353	-0.061	-0.061	0.000	0.000	0.000	0.000
189	A	1189	GLY	0	-0.003	-0.012	26.485	-0.136	-0.136	0.000	0.000	0.000	0.000
190	A	1190	SER	0	-0.027	-0.041	26.829	0.499	0.499	0.000	0.000	0.000	0.000
191	A	1191	GLN	0	0.073	0.029	24.659	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	1192	GLY	0	0.042	0.042	28.830	0.294	0.294	0.000	0.000	0.000	0.000
193	A	1193	VAL	0	0.005	-0.002	30.482	0.335	0.335	0.000	0.000	0.000	0.000
194	A	1194	MET	0	0.017	0.015	32.211	0.365	0.365	0.000	0.000	0.000	0.000
195	A	1195	THR	0	-0.034	-0.021	31.693	0.227	0.227	0.000	0.000	0.000	0.000
196	A	1196	ALA	0	-0.001	-0.010	34.307	0.285	0.285	0.000	0.000	0.000	0.000
197	A	1197	LEU	0	-0.059	-0.010	36.522	0.297	0.297	0.000	0.000	0.000	0.000
198	A	1198	ALA	0	0.048	0.016	37.696	0.244	0.244	0.000	0.000	0.000	0.000
199	A	1199	ALA	0	-0.051	-0.013	38.308	0.197	0.197	0.000	0.000	0.000	0.000
200	A	1200	GLY	0	-0.026	-0.029	40.299	0.117	0.117	0.000	0.000	0.000	0.000
201	A	1201	ASP	-1	-0.817	-0.907	43.658	-6.689	-6.689	0.000	0.000	0.000	0.000
202	A	1202	GLY	0	-0.026	-0.002	46.418	0.023	0.023	0.000	0.000	0.000	0.000
203	A	1203	ARG	1	0.885	0.951	40.063	7.627	7.627	0.000	0.000	0.000	0.000
204	A	1204	ILE	0	0.011	-0.001	41.617	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	1205	THR	0	-0.014	-0.029	36.195	-0.163	-0.163	0.000	0.000	0.000	0.000
206	A	1206	TYR	0	-0.017	-0.008	32.771	0.143	0.143	0.000	0.000	0.000	0.000
207	A	1207	MET	0	-0.078	-0.026	31.490	-0.443	-0.443	0.000	0.000	0.000	0.000
208	A	1208	SER	0	0.019	-0.008	28.083	0.183	0.183	0.000	0.000	0.000	0.000
209	A	1209	PRO	0	0.015	0.008	30.702	0.168	0.168	0.000	0.000	0.000	0.000
210	A	1210	ASP	-1	-0.801	-0.903	25.960	-11.838	-11.838	0.000	0.000	0.000	0.000
211	A	1211	PHE	0	-0.046	-0.034	24.785	-0.117	-0.117	0.000	0.000	0.000	0.000
212	A	1212	ALA	0	-0.013	-0.012	30.747	0.198	0.198	0.000	0.000	0.000	0.000
213	A	1213	ALA	0	0.017	0.011	33.939	0.333	0.333	0.000	0.000	0.000	0.000
214	A	1214	PRO	0	-0.018	-0.009	33.077	-0.228	-0.228	0.000	0.000	0.000	0.000
215	A	1215	THR	0	0.011	0.005	32.880	-0.153	-0.153	0.000	0.000	0.000	0.000
216	A	1216	LEU	0	0.032	0.019	31.465	0.193	0.193	0.000	0.000	0.000	0.000
217	A	1217	ALA	0	0.045	0.025	35.088	0.120	0.120	0.000	0.000	0.000	0.000
218	A	1218	GLY	0	-0.010	-0.001	37.624	0.234	0.234	0.000	0.000	0.000	0.000
219	A	1219	LEU	0	-0.034	-0.035	34.282	0.096	0.096	0.000	0.000	0.000	0.000
220	A	1220	ASP	-1	-0.851	-0.908	38.690	-7.733	-7.733	0.000	0.000	0.000	0.000
221	A	1221	ASP	-1	-0.818	-0.876	41.590	-7.041	-7.041	0.000	0.000	0.000	0.000
222	A	1222	ALA	0	0.022	0.014	43.268	-0.063	-0.063	0.000	0.000	0.000	0.000
223	A	1223	THR	0	-0.107	-0.073	45.578	0.125	0.125	0.000	0.000	0.000	0.000
224	A	1224	LYS	1	0.889	0.952	40.953	7.479	7.479	0.000	0.000	0.000	0.000
225	A	1225	VAL	0	-0.011	-0.006	38.446	-0.183	-0.183	0.000	0.000	0.000	0.000
226	A	1226	ALA	0	-0.026	0.001	41.451	0.147	0.147	0.000	0.000	0.000	0.000
227	A	1227	ARG	1	0.890	0.951	42.718	6.504	6.504	0.000	0.000	0.000	0.000
228	A	1228	VAL	0	-0.018	-0.010	42.329	0.078	0.078	0.000	0.000	0.000	0.000
229	A	1229	GLY	0	-0.005	-0.014	45.160	-0.068	-0.068	0.000	0.000	0.000	0.000
230	A	1230	LYS	1	0.762	0.883	47.803	6.285	6.285	0.000	0.000	0.000	0.000
231	A	1231	ASN	0	-0.007	-0.022	51.199	0.073	0.073	0.000	0.000	0.000	0.000
232	A	1232	VAL	0	0.077	0.036	54.227	0.063	0.063	0.000	0.000	0.000	0.000
233	A	1233	ALA	0	-0.004	0.009	57.315	0.083	0.083	0.000	0.000	0.000	0.000
234	A	1234	THR	0	-0.059	-0.027	56.429	0.036	0.036	0.000	0.000	0.000	0.000
235	A	1235	ASN	0	-0.035	-0.018	58.402	-0.032	-0.032	0.000	0.000	0.000	0.000
236	A	1236	THR	0	-0.006	0.008	51.961	-0.044	-0.044	0.000	0.000	0.000	0.000
237	A	1237	GLN	0	0.009	-0.001	50.898	-0.067	-0.067	0.000	0.000	0.000	0.000
238	A	1238	GLY	0	0.016	0.005	47.941	-0.028	-0.028	0.000	0.000	0.000	0.000
239	A	1239	VAL	0	-0.045	-0.027	43.316	0.028	0.028	0.000	0.000	0.000	0.000
240	A	1240	SER	0	0.027	-0.019	40.901	-0.032	-0.032	0.000	0.000	0.000	0.000
241	A	1241	PRO	0	-0.004	0.011	37.003	-0.032	-0.032	0.000	0.000	0.000	0.000
242	A	1242	ALA	0	0.060	0.047	36.532	-0.339	-0.339	0.000	0.000	0.000	0.000
243	A	1243	ALA	0	0.042	0.012	33.386	0.116	0.116	0.000	0.000	0.000	0.000
244	A	1244	ALA	0	0.018	0.000	35.219	0.019	0.019	0.000	0.000	0.000	0.000
245	A	1245	ASN	0	-0.007	0.004	38.214	0.149	0.149	0.000	0.000	0.000	0.000
246	A	1246	VAL	0	0.020	0.017	34.993	0.120	0.120	0.000	0.000	0.000	0.000
247	A	1247	SER	0	-0.059	-0.036	35.755	-0.035	-0.035	0.000	0.000	0.000	0.000
248	A	1248	ALA	0	0.024	0.008	36.796	-0.129	-0.129	0.000	0.000	0.000	0.000
249	A	1249	ALA	0	0.012	0.011	39.066	0.024	0.024	0.000	0.000	0.000	0.000
250	A	1250	ILE	0	-0.016	-0.012	32.447	-0.092	-0.092	0.000	0.000	0.000	0.000
251	A	1251	GLY	0	-0.035	-0.030	35.159	-0.148	-0.148	0.000	0.000	0.000	0.000
252	A	1252	ALA	0	-0.011	0.003	36.386	0.006	0.006	0.000	0.000	0.000	0.000
253	A	1253	VAL	0	-0.024	0.005	33.904	0.110	0.110	0.000	0.000	0.000	0.000
254	A	1254	PRO	0	0.006	0.018	35.395	-0.213	-0.213	0.000	0.000	0.000	0.000
255	A	1255	VAL	0	-0.021	-0.016	32.325	-0.232	-0.232	0.000	0.000	0.000	0.000
256	A	1256	PRO	0	0.008	0.010	28.925	0.242	0.242	0.000	0.000	0.000	0.000
257	A	1257	ALA	0	0.070	0.041	32.074	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	1258	ALA	0	-0.013	-0.022	33.088	-0.218	-0.218	0.000	0.000	0.000	0.000
259	A	1259	ALA	0	0.005	0.006	32.932	-0.225	-0.225	0.000	0.000	0.000	0.000
260	A	1260	ASP	-1	-0.856	-0.925	32.436	-9.068	-9.068	0.000	0.000	0.000	0.000
261	A	1261	ARG	1	0.845	0.923	28.196	9.768	9.768	0.000	0.000	0.000	0.000
262	A	1262	SER	0	0.039	0.030	26.704	-0.496	-0.496	0.000	0.000	0.000	0.000
263	A	1263	ASN	0	0.031	0.013	26.201	-0.724	-0.724	0.000	0.000	0.000	0.000
264	A	1264	PRO	0	0.027	-0.003	23.087	0.077	0.077	0.000	0.000	0.000	0.000
265	A	1265	ASP	-1	-0.858	-0.922	25.186	-10.213	-10.213	0.000	0.000	0.000	0.000
266	A	1266	ALA	0	0.011	0.002	28.082	0.083	0.083	0.000	0.000	0.000	0.000
267	A	1267	TRP	0	-0.053	-0.037	25.910	0.092	0.092	0.000	0.000	0.000	0.000
268	A	1268	VAL	0	-0.019	-0.009	25.458	-0.118	-0.118	0.000	0.000	0.000	0.000
269	A	1269	PRO	0	0.004	0.014	28.399	0.273	0.273	0.000	0.000	0.000	0.000
270	A	1270	VAL	0	-0.029	-0.019	31.352	-0.222	-0.222	0.000	0.000	0.000	0.000
271	A	1271	PHE	0	0.038	0.015	33.690	0.148	0.148	0.000	0.000	0.000	0.000
272	A	1272	GLY	0	0.013	-0.010	36.812	-0.147	-0.147	0.000	0.000	0.000	0.000
273	A	1273	PRO	0	0.034	0.006	39.562	0.087	0.087	0.000	0.000	0.000	0.000
274	A	1274	ASP	-1	-0.839	-0.923	43.314	-6.977	-6.977	0.000	0.000	0.000	0.000
275	A	1275	ASN	0	-0.069	-0.046	45.692	0.062	0.062	0.000	0.000	0.000	0.000
276	A	1276	THR	0	0.011	0.029	41.918	0.099	0.099	0.000	0.000	0.000	0.000
277	A	1277	ALA	0	0.029	0.010	42.315	-0.126	-0.126	0.000	0.000	0.000	0.000
278	A	1278	GLY	0	-0.016	-0.008	37.990	-0.056	-0.056	0.000	0.000	0.000	0.000
279	A	1279	VAL	0	-0.044	-0.014	36.634	-0.296	-0.296	0.000	0.000	0.000	0.000
280	A	1280	GLN	0	-0.030	-0.014	36.820	0.201	0.201	0.000	0.000	0.000	0.000
281	A	1281	PRO	0	0.049	0.027	39.237	-0.040	-0.040	0.000	0.000	0.000	0.000
282	A	1282	TYR	0	-0.014	-0.007	36.424	-0.093	-0.093	0.000	0.000	0.000	0.000
283	A	1283	PRO	0	-0.031	-0.001	40.362	0.180	0.180	0.000	0.000	0.000	0.000
284	A	1284	THR	0	-0.008	-0.016	43.270	0.006	0.006	0.000	0.000	0.000	0.000
285	A	1285	SER	0	-0.026	-0.007	45.429	0.104	0.104	0.000	0.000	0.000	0.000
286	A	1286	GLY	0	0.036	0.026	43.138	-0.160	-0.160	0.000	0.000	0.000	0.000
287	A	1287	TYR	0	-0.042	-0.054	38.117	0.163	0.163	0.000	0.000	0.000	0.000
288	A	1288	PRO	0	-0.004	0.002	40.566	-0.166	-0.166	0.000	0.000	0.000	0.000
289	A	1289	ILE	0	-0.006	0.008	36.872	-0.080	-0.080	0.000	0.000	0.000	0.000
290	A	1290	LEU	0	0.007	-0.011	35.050	-0.196	-0.196	0.000	0.000	0.000	0.000
291	A	1291	GLY	0	0.016	0.003	32.346	0.121	0.121	0.000	0.000	0.000	0.000
292	A	1292	PHE	0	0.027	0.014	27.901	-0.102	-0.102	0.000	0.000	0.000	0.000
293	A	1293	THR	0	-0.013	-0.022	24.359	-0.187	-0.187	0.000	0.000	0.000	0.000
294	A	1294	ASN	0	-0.014	-0.031	22.927	0.071	0.071	0.000	0.000	0.000	0.000
295	A	1295	LEU	0	-0.024	-0.001	17.506	-0.508	-0.508	0.000	0.000	0.000	0.000
296	A	1296	ILE	0	-0.016	-0.007	16.736	0.710	0.710	0.000	0.000	0.000	0.000
297	A	1297	PHE	0	0.050	0.012	12.270	-1.077	-1.077	0.000	0.000	0.000	0.000
298	A	1298	SER	0	0.019	0.010	12.825	1.765	1.765	0.000	0.000	0.000	0.000
299	A	1299	GLN	0	-0.048	-0.039	14.587	-0.414	-0.414	0.000	0.000	0.000	0.000
300	A	1300	CYS	0	-0.071	-0.029	14.136	-0.061	-0.061	0.000	0.000	0.000	0.000
301	A	1301	TYR	0	-0.011	-0.028	8.273	0.166	0.166	0.000	0.000	0.000	0.000
302	A	1302	ALA	0	0.030	0.021	8.628	0.547	0.547	0.000	0.000	0.000	0.000
303	A	1303	ASP	-1	-0.804	-0.897	5.216	-44.994	-44.994	0.000	0.000	0.000	0.000
304	A	1304	ALA	0	0.050	0.030	7.561	1.007	1.007	0.000	0.000	0.000	0.000
305	A	1305	THR	0	0.004	0.014	5.273	3.317	3.317	0.000	0.000	0.000	0.000
307	A	1307	THR	0	0.002	-0.005	6.767	3.727	3.727	0.000	0.000	0.000	0.000
308	A	1308	THR	0	-0.059	-0.035	9.953	2.996	2.996	0.000	0.000	0.000	0.000
310	A	1310	VAL	0	0.006	0.010	9.668	2.240	2.240	0.000	0.000	0.000	0.000
311	A	1311	ARG	1	0.845	0.913	11.968	19.919	19.919	0.000	0.000	0.000	0.000
312	A	1312	ASP	-1	-0.856	-0.918	12.185	-21.862	-21.862	0.000	0.000	0.000	0.000
313	A	1313	PHE	0	-0.049	-0.018	13.027	1.585	1.585	0.000	0.000	0.000	0.000
314	A	1314	PHE	0	0.011	-0.006	14.767	1.783	1.783	0.000	0.000	0.000	0.000
315	A	1315	THR	0	-0.047	-0.046	17.264	1.541	1.541	0.000	0.000	0.000	0.000
316	A	1316	LYS	1	0.833	0.928	17.543	17.595	17.595	0.000	0.000	0.000	0.000
317	A	1317	HIS	1	0.812	0.900	18.679	16.188	16.188	0.000	0.000	0.000	0.000
318	A	1318	TYR	0	-0.019	-0.036	20.217	0.607	0.607	0.000	0.000	0.000	0.000
319	A	1319	GLY	0	0.057	0.044	22.461	0.538	0.538	0.000	0.000	0.000	0.000
320	A	1320	ALA	0	-0.039	-0.035	23.696	0.342	0.342	0.000	0.000	0.000	0.000
321	A	1321	SER	0	-0.002	-0.010	25.654	0.576	0.576	0.000	0.000	0.000	0.000
322	A	1322	ASN	0	-0.012	-0.002	22.372	-0.203	-0.203	0.000	0.000	0.000	0.000
323	A	1323	ASN	0	0.012	0.011	21.688	-0.771	-0.771	0.000	0.000	0.000	0.000
324	A	1324	ASN	0	0.021	0.004	18.749	-0.487	-0.487	0.000	0.000	0.000	0.000
325	A	1325	ASP	-1	-0.752	-0.866	22.789	-11.667	-11.667	0.000	0.000	0.000	0.000
326	A	1326	ALA	0	0.032	0.018	26.430	0.267	0.267	0.000	0.000	0.000	0.000
327	A	1327	ALA	0	0.042	0.024	23.103	0.239	0.239	0.000	0.000	0.000	0.000
328	A	1328	ILE	0	-0.031	-0.014	23.791	0.079	0.079	0.000	0.000	0.000	0.000
329	A	1329	THR	0	-0.052	-0.033	26.240	0.334	0.334	0.000	0.000	0.000	0.000
330	A	1330	ALA	0	-0.013	-0.005	26.997	0.314	0.314	0.000	0.000	0.000	0.000
331	A	1331	ASN	0	-0.043	-0.035	24.478	-0.185	-0.185	0.000	0.000	0.000	0.000
332	A	1332	ALA	0	0.015	0.005	27.641	0.055	0.055	0.000	0.000	0.000	0.000
333	A	1333	PHE	0	-0.037	-0.009	25.649	0.171	0.171	0.000	0.000	0.000	0.000
334	A	1334	VAL	0	-0.003	-0.009	29.709	0.178	0.178	0.000	0.000	0.000	0.000
335	A	1335	PRO	0	-0.020	-0.011	28.257	-0.318	-0.318	0.000	0.000	0.000	0.000
336	A	1336	LEU	0	0.015	0.022	26.044	0.390	0.390	0.000	0.000	0.000	0.000
337	A	1337	PRO	0	0.072	0.035	29.595	-0.157	-0.157	0.000	0.000	0.000	0.000
338	A	1338	THR	0	0.022	0.008	30.684	-0.345	-0.345	0.000	0.000	0.000	0.000
339	A	1339	ALA	0	0.047	0.025	30.742	-0.251	-0.251	0.000	0.000	0.000	0.000
340	A	1340	TRP	0	0.037	0.017	28.135	-0.400	-0.400	0.000	0.000	0.000	0.000
341	A	1341	LYS	1	0.768	0.878	25.962	11.355	11.355	0.000	0.000	0.000	0.000
342	A	1342	ALA	0	-0.022	-0.011	26.368	-0.427	-0.427	0.000	0.000	0.000	0.000
343	A	1343	THR	0	-0.005	-0.013	28.017	-0.102	-0.102	0.000	0.000	0.000	0.000
344	A	1344	VAL	0	0.022	0.013	22.793	-0.139	-0.139	0.000	0.000	0.000	0.000
345	A	1345	ARG	1	0.922	0.952	23.047	11.908	11.908	0.000	0.000	0.000	0.000
346	A	1346	ALA	0	-0.003	0.005	24.374	-0.271	-0.271	0.000	0.000	0.000	0.000
347	A	1347	SER	0	-0.029	-0.010	25.257	0.318	0.318	0.000	0.000	0.000	0.000
348	A	1348	PHE	0	0.071	0.007	20.156	-0.202	-0.202	0.000	0.000	0.000	0.000
349	A	1349	LEU	0	-0.015	0.012	17.958	-0.783	-0.783	0.000	0.000	0.000	0.000
350	A	1350	THR	0	-0.029	-0.020	21.040	-0.178	-0.178	0.000	0.000	0.000	0.000
351	A	1351	ALA	0	0.043	0.020	21.778	0.223	0.223	0.000	0.000	0.000	0.000
352	A	1352	SER	0	0.012	0.010	22.826	-0.141	-0.141	0.000	0.000	0.000	0.000
353	A	1353	ASN	0	-0.004	0.008	24.912	0.320	0.320	0.000	0.000	0.000	0.000
354	A	1354	ALA	0	0.039	0.029	23.910	-0.638	-0.638	0.000	0.000	0.000	0.000
355	A	1355	LEU	0	-0.009	-0.001	22.905	-0.306	-0.306	0.000	0.000	0.000	0.000
356	A	1356	SER	0	-0.055	-0.016	20.898	-0.783	-0.783	0.000	0.000	0.000	0.000
357	A	1357	ILE	0	0.013	-0.009	14.654	-0.122	-0.122	0.000	0.000	0.000	0.000
358	A	1358	GLY	0	0.033	0.006	15.320	-0.126	-0.126	0.000	0.000	0.000	0.000
359	A	1359	ASN	0	-0.036	-0.003	15.907	0.348	0.348	0.000	0.000	0.000	0.000
360	A	1360	THR	0	0.022	-0.001	18.020	0.000	0.000	0.000	0.000	0.000	0.000
361	A	1361	ASN	0	-0.035	-0.007	19.623	0.337	0.337	0.000	0.000	0.000	0.000
362	A	1362	VAL	0	-0.025	-0.018	20.829	0.107	0.107	0.000	0.000	0.000	0.000
363	A	1364	ASN	0	-0.019	-0.001	16.698	-1.360	-1.360	0.000	0.000	0.000	0.000
364	A	1365	GLY	0	0.028	0.019	16.447	0.563	0.563	0.000	0.000	0.000	0.000
365	A	1366	ILE	0	-0.049	-0.008	15.439	-0.091	-0.091	0.000	0.000	0.000	0.000
366	A	1367	GLY	0	0.001	-0.015	12.411	-0.549	-0.549	0.000	0.000	0.000	0.000
367	A	1368	ARG	1	0.749	0.873	9.671	21.819	21.819	0.000	0.000	0.000	0.000
368	A	1369	PRO	0	0.022	0.019	8.099	-1.814	-1.814	0.000	0.000	0.000	0.000
371	A	1372	GLU	-1	-0.914	-0.958	5.445	-21.360	-21.360	0.000	0.000	0.000	0.000
372	A	1373	ALA	0	-0.047	-0.031	7.679	-0.019	-0.019	0.000	0.000	0.000	0.000
373	A	1374	ALA	-1	-0.934	-0.937	11.040	-15.705	-15.705	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1000:MET)