FMO DATABASE

FMODB ID: JKN19

Calculation Name: 1DFC-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1DFC

Chain ID: A

ChEMBL ID:

UniProt ID: Q16658

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	486
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9283477.295697
FMO2-HF: Nuclear repulsion	9094130.515844
FMO2-HF: Total energy	-189346.779853
FMO2-MP2: Total energy	-189900.013755

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:1008:GLU)

Summations of interaction energy for fragment #1(A:1008:GLU)

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.
-6.943	-1.731	4.232	-3.18	-6.265	-0.018

Interaction energy analysis for fragmet #1(A:1008:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.033

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	1010	VAL	0	0.018	0.002	3.882	-3.724	-2.543	-0.005	-0.529	-0.648	0.002
145	A	1152	TYR	0	-0.032	-0.045	3.600	0.184	0.381	0.000	-0.032	-0.165	0.000
250	A	1257	GLU	-1	-0.847	-0.913	2.390	0.042	1.528	3.601	-1.483	-3.604	-0.013
251	A	1258	GLN	0	0.011	-0.001	2.441	0.788	2.247	0.617	-0.755	-1.321	-0.004
252	A	1259	SER	0	0.006	0.002	3.467	-1.163	-0.274	0.019	-0.381	-0.527	-0.003
4	A	1011	GLN	0	0.008	0.001	6.301	1.928	1.928	0.000	0.000	0.000	0.000
5	A	1012	ILE	0	-0.001	-0.003	8.781	0.518	0.518	0.000	0.000	0.000	0.000
6	A	1013	GLN	0	0.019	0.001	12.089	-0.024	-0.024	0.000	0.000	0.000	0.000
7	A	1014	PHE	0	0.025	0.009	14.897	0.021	0.021	0.000	0.000	0.000	0.000
8	A	1015	GLY	0	0.067	0.048	18.458	0.012	0.012	0.000	0.000	0.000	0.000
9	A	1016	LEU	0	-0.046	-0.018	22.122	0.016	0.016	0.000	0.000	0.000	0.000
10	A	1017	ILE	0	-0.019	-0.005	24.885	0.013	0.013	0.000	0.000	0.000	0.000
11	A	1018	ASN	0	0.061	0.034	28.243	0.012	0.012	0.000	0.000	0.000	0.000
12	A	1019	CYS	0	-0.009	-0.019	31.575	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	1020	GLY	0	0.028	0.029	34.723	0.016	0.016	0.000	0.000	0.000	0.000
14	A	1021	ASN	0	-0.072	-0.041	32.594	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	1022	LYS	1	0.905	0.965	31.893	0.393	0.393	0.000	0.000	0.000	0.000
16	A	1023	TYR	0	-0.040	-0.040	24.857	0.008	0.008	0.000	0.000	0.000	0.000
17	A	1024	LEU	0	-0.003	0.001	24.960	0.028	0.028	0.000	0.000	0.000	0.000
18	A	1025	THR	0	-0.034	-0.014	25.840	-0.087	-0.087	0.000	0.000	0.000	0.000
19	A	1026	ALA	0	0.046	0.024	24.720	0.049	0.049	0.000	0.000	0.000	0.000
20	A	1027	GLU	-1	-0.850	-0.934	26.766	-0.576	-0.576	0.000	0.000	0.000	0.000
21	A	1028	ALA	0	-0.011	-0.008	27.987	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	1029	PHE	0	-0.004	-0.007	29.074	0.026	0.026	0.000	0.000	0.000	0.000
23	A	1030	GLY	0	0.022	0.015	31.335	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	1031	PHE	0	0.007	-0.015	27.750	0.013	0.013	0.000	0.000	0.000	0.000
25	A	1032	LYS	1	0.905	0.976	30.288	0.373	0.373	0.000	0.000	0.000	0.000
26	A	1033	VAL	0	0.040	0.019	27.590	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	1034	ASN	0	-0.043	-0.014	30.049	0.029	0.029	0.000	0.000	0.000	0.000
28	A	1035	ALA	0	0.023	0.003	30.140	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	1036	SER	0	0.025	0.006	31.946	0.025	0.025	0.000	0.000	0.000	0.000
30	A	1037	ALA	0	0.003	0.016	29.626	0.000	0.000	0.000	0.000	0.000	0.000
31	A	1038	SER	0	0.008	-0.007	31.358	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	1039	SER	0	-0.026	-0.014	28.284	0.011	0.011	0.000	0.000	0.000	0.000
33	A	1040	LEU	0	0.014	0.020	20.557	0.007	0.007	0.000	0.000	0.000	0.000
34	A	1041	LYS	1	0.854	0.913	23.866	0.838	0.838	0.000	0.000	0.000	0.000
35	A	1042	LYS	1	0.927	0.939	21.934	0.853	0.853	0.000	0.000	0.000	0.000
36	A	1043	LYS	1	0.844	0.933	22.499	0.592	0.592	0.000	0.000	0.000	0.000
37	A	1044	GLN	0	-0.026	-0.011	24.074	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	1045	ILE	0	-0.047	-0.007	17.682	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	1046	TRP	0	-0.006	-0.017	19.025	0.046	0.046	0.000	0.000	0.000	0.000
40	A	1047	THR	0	-0.032	-0.023	13.690	-0.160	-0.160	0.000	0.000	0.000	0.000
41	A	1048	LEU	0	-0.022	0.001	13.640	0.201	0.201	0.000	0.000	0.000	0.000
42	A	1049	GLU	-1	-0.764	-0.888	13.797	-0.653	-0.653	0.000	0.000	0.000	0.000
43	A	1050	GLN	0	-0.108	-0.078	6.259	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	1051	PRO	0	-0.010	0.004	8.596	-0.173	-0.173	0.000	0.000	0.000	0.000
45	A	1052	PRO	0	-0.032	0.003	9.654	-0.067	-0.067	0.000	0.000	0.000	0.000
46	A	1053	ASP	-1	-0.936	-0.956	12.336	-0.155	-0.155	0.000	0.000	0.000	0.000
47	A	1054	GLU	0	-0.035	-0.094	13.943	0.048	0.048	0.000	0.000	0.000	0.000
48	A	1055	ALA	0	-0.008	0.008	16.188	0.154	0.154	0.000	0.000	0.000	0.000
49	A	1056	GLY	0	0.059	0.026	17.295	0.014	0.014	0.000	0.000	0.000	0.000
50	A	1057	SER	0	-0.084	-0.053	18.319	0.112	0.112	0.000	0.000	0.000	0.000
51	A	1058	ALA	0	-0.045	-0.010	18.419	0.032	0.032	0.000	0.000	0.000	0.000
52	A	1059	ALA	0	-0.074	-0.034	20.551	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	1060	VAL	0	-0.029	-0.027	17.668	0.004	0.004	0.000	0.000	0.000	0.000
54	A	1061	CYS	-1	-0.735	-0.786	17.952	-0.508	-0.508	0.000	0.000	0.000	0.000
55	A	1062	LEU	0	-0.057	-0.042	17.981	-0.132	-0.132	0.000	0.000	0.000	0.000
56	A	1063	ARG	1	0.870	0.944	15.052	1.422	1.422	0.000	0.000	0.000	0.000
57	A	1064	SER	0	0.007	-0.013	18.967	-0.096	-0.096	0.000	0.000	0.000	0.000
58	A	1065	HIS	0	-0.045	-0.026	19.103	-0.137	-0.137	0.000	0.000	0.000	0.000
59	A	1066	LEU	0	0.000	-0.016	20.676	0.035	0.035	0.000	0.000	0.000	0.000
60	A	1067	GLY	0	-0.043	-0.008	18.996	0.043	0.043	0.000	0.000	0.000	0.000
61	A	1068	ARG	1	0.807	0.906	20.077	0.572	0.572	0.000	0.000	0.000	0.000
62	A	1069	TYR	-1	-0.759	-0.887	16.970	-1.044	-1.044	0.000	0.000	0.000	0.000
63	A	1070	LEU	0	-0.027	-0.010	22.246	0.062	0.062	0.000	0.000	0.000	0.000
64	A	1071	ALA	0	-0.022	-0.020	24.428	0.016	0.016	0.000	0.000	0.000	0.000
65	A	1072	ALA	0	0.001	-0.014	27.176	0.001	0.001	0.000	0.000	0.000	0.000
66	A	1073	ASP	-1	-0.789	-0.878	30.352	-0.204	-0.204	0.000	0.000	0.000	0.000
67	A	1074	LYS	1	0.850	0.902	33.281	0.115	0.115	0.000	0.000	0.000	0.000
68	A	1075	ASP	-1	-0.920	-0.944	36.191	-0.142	-0.142	0.000	0.000	0.000	0.000
69	A	1076	GLY	0	-0.041	-0.012	35.176	0.001	0.001	0.000	0.000	0.000	0.000
70	A	1077	ASN	0	-0.059	-0.042	35.218	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	1078	VAL	0	-0.027	-0.018	29.314	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	1079	THR	0	-0.041	-0.017	30.016	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	1080	CYS	0	-0.005	-0.019	25.168	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	1081	GLU	-1	-0.885	-0.934	26.514	-0.395	-0.395	0.000	0.000	0.000	0.000
75	A	1082	ARG	1	0.857	0.936	24.984	0.291	0.291	0.000	0.000	0.000	0.000
76	A	1083	GLU	-1	-0.802	-0.900	22.623	-0.548	-0.548	0.000	0.000	0.000	0.000
77	A	1084	VAL	0	-0.004	0.006	21.151	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	1085	PRO	0	0.030	0.024	18.439	0.050	0.050	0.000	0.000	0.000	0.000
79	A	1086	GLY	0	0.024	-0.001	21.714	0.061	0.061	0.000	0.000	0.000	0.000
80	A	1087	PRO	0	-0.005	-0.009	24.649	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	1088	ASP	-1	-0.792	-0.888	26.798	-0.218	-0.218	0.000	0.000	0.000	0.000
82	A	1089	CYS	0	-0.031	-0.001	22.565	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	1090	ARG	1	0.833	0.943	21.719	0.085	0.085	0.000	0.000	0.000	0.000
84	A	1091	PHE	0	0.010	-0.003	22.785	0.058	0.058	0.000	0.000	0.000	0.000
85	A	1092	LEU	0	-0.034	-0.022	22.750	0.004	0.004	0.000	0.000	0.000	0.000
86	A	1093	ILE	0	0.020	0.011	19.602	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	1094	VAL	0	-0.038	-0.011	23.649	0.051	0.051	0.000	0.000	0.000	0.000
88	A	1095	ALA	0	0.035	0.010	23.256	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	1096	HIS	0	-0.079	-0.052	25.366	0.038	0.038	0.000	0.000	0.000	0.000
90	A	1097	ASP	-1	-0.960	-0.992	28.958	-0.195	-0.195	0.000	0.000	0.000	0.000
91	A	1098	ASP	-1	-0.752	-0.868	28.760	-0.252	-0.252	0.000	0.000	0.000	0.000
92	A	1099	GLY	0	-0.127	-0.032	29.983	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	1100	ARG	1	0.943	0.950	26.453	0.345	0.345	0.000	0.000	0.000	0.000
94	A	1101	TRP	0	-0.023	-0.008	18.753	0.026	0.026	0.000	0.000	0.000	0.000
95	A	1102	SER	0	-0.020	-0.016	26.145	0.013	0.013	0.000	0.000	0.000	0.000
96	A	1103	LEU	0	0.012	0.017	23.521	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	1104	GLN	0	0.016	0.015	27.295	0.033	0.033	0.000	0.000	0.000	0.000
98	A	1105	SER	0	0.037	0.023	27.423	0.001	0.001	0.000	0.000	0.000	0.000
99	A	1106	GLU	-1	-0.856	-0.930	24.561	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	1107	ALA	0	0.039	0.023	27.965	0.032	0.032	0.000	0.000	0.000	0.000
101	A	1108	HIS	0	-0.016	-0.027	30.337	0.045	0.045	0.000	0.000	0.000	0.000
102	A	1109	ARG	1	0.863	0.929	29.239	0.087	0.087	0.000	0.000	0.000	0.000
103	A	1110	ARG	1	0.856	0.959	33.229	0.157	0.157	0.000	0.000	0.000	0.000
104	A	1111	TYR	0	-0.029	-0.021	31.725	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	1112	PHE	0	0.057	0.010	27.616	0.006	0.006	0.000	0.000	0.000	0.000
106	A	1113	GLY	0	0.023	0.009	31.207	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	1114	GLY	0	-0.039	0.000	33.170	0.004	0.004	0.000	0.000	0.000	0.000
108	A	1115	THR	0	-0.047	-0.054	34.960	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	1116	GLU	-1	-0.847	-0.921	35.470	-0.343	-0.343	0.000	0.000	0.000	0.000
110	A	1117	ASP	-1	-0.890	-0.945	34.822	-0.326	-0.326	0.000	0.000	0.000	0.000
111	A	1118	ARG	1	0.884	0.952	36.946	0.245	0.245	0.000	0.000	0.000	0.000
112	A	1119	LEU	0	0.002	0.011	30.458	0.007	0.007	0.000	0.000	0.000	0.000
113	A	1120	SER	0	-0.033	-0.016	34.162	0.019	0.019	0.000	0.000	0.000	0.000
114	A	1121	CYS	0	-0.042	-0.020	30.823	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	1122	PHE	0	0.119	0.047	33.722	0.021	0.021	0.000	0.000	0.000	0.000
116	A	1123	ALA	0	0.017	0.034	35.936	0.021	0.021	0.000	0.000	0.000	0.000
117	A	1124	GLN	0	0.021	-0.003	36.321	0.001	0.001	0.000	0.000	0.000	0.000
118	A	1125	THR	0	-0.025	-0.028	37.607	0.018	0.018	0.000	0.000	0.000	0.000
119	A	1126	VAL	0	-0.018	0.013	32.584	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	1127	SER	0	-0.015	-0.026	35.788	0.006	0.006	0.000	0.000	0.000	0.000
121	A	1128	PRO	0	0.010	-0.033	35.675	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	1129	ALA	0	0.035	0.030	35.208	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	1130	GLU	-1	-0.764	-0.847	32.703	-0.264	-0.264	0.000	0.000	0.000	0.000
124	A	1131	LYS	1	0.810	0.922	30.723	0.249	0.249	0.000	0.000	0.000	0.000
125	A	1132	TRP	0	-0.006	-0.011	27.052	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	1133	SER	0	-0.010	-0.025	26.909	0.017	0.017	0.000	0.000	0.000	0.000
127	A	1134	VAL	0	0.027	0.025	21.249	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	1135	HIS	0	0.013	0.021	21.044	0.081	0.081	0.000	0.000	0.000	0.000
129	A	1136	ILE	0	-0.005	-0.014	15.568	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	1137	ALA	0	0.013	-0.010	16.697	0.064	0.064	0.000	0.000	0.000	0.000
131	A	1138	MET	0	-0.052	0.006	10.933	0.045	0.045	0.000	0.000	0.000	0.000
132	A	1139	HIS	0	0.042	0.013	10.581	0.177	0.177	0.000	0.000	0.000	0.000
133	A	1140	PRO	0	-0.008	0.006	11.554	-0.254	-0.254	0.000	0.000	0.000	0.000
134	A	1141	GLN	0	0.000	0.001	11.104	0.196	0.196	0.000	0.000	0.000	0.000
135	A	1142	VAL	0	-0.028	-0.013	7.330	-0.723	-0.723	0.000	0.000	0.000	0.000
136	A	1143	ASN	0	-0.006	-0.001	5.695	0.255	0.255	0.000	0.000	0.000	0.000
137	A	1144	ILE	0	0.022	0.009	6.973	-0.306	-0.306	0.000	0.000	0.000	0.000
138	A	1145	TYR	0	0.038	0.024	6.650	0.396	0.396	0.000	0.000	0.000	0.000
139	A	1146	SER	0	0.007	0.007	8.663	-0.070	-0.070	0.000	0.000	0.000	0.000
140	A	1147	VAL	0	0.009	-0.013	10.410	0.289	0.289	0.000	0.000	0.000	0.000
141	A	1148	THR	0	-0.060	-0.048	12.124	0.201	0.201	0.000	0.000	0.000	0.000
142	A	1149	ARG	1	0.909	0.955	14.569	-0.628	-0.628	0.000	0.000	0.000	0.000
143	A	1150	LYS	1	0.847	0.933	10.702	-2.760	-2.760	0.000	0.000	0.000	0.000
144	A	1151	ARG	1	0.822	0.907	10.884	-1.119	-1.119	0.000	0.000	0.000	0.000
146	A	1153	ALA	0	-0.043	-0.032	10.070	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	1154	HIS	0	-0.001	-0.010	12.055	-0.137	-0.137	0.000	0.000	0.000	0.000
148	A	1155	LEU	0	0.010	0.006	14.683	0.031	0.031	0.000	0.000	0.000	0.000
149	A	1156	SER	0	-0.043	-0.020	18.232	0.061	0.061	0.000	0.000	0.000	0.000
150	A	1157	ALA	0	0.022	-0.005	20.320	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	1158	ARG	1	0.854	0.935	19.075	-0.315	-0.315	0.000	0.000	0.000	0.000
152	A	1159	PRO	0	-0.025	-0.013	24.173	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	1160	ALA	0	0.037	0.026	24.679	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	1161	ASP	-1	-0.863	-0.924	24.501	-0.087	-0.087	0.000	0.000	0.000	0.000
155	A	1162	GLU	-1	-0.724	-0.824	21.671	0.203	0.203	0.000	0.000	0.000	0.000
156	A	1163	ILE	0	0.006	0.000	16.277	0.002	0.002	0.000	0.000	0.000	0.000
157	A	1164	ALA	0	0.001	0.021	18.114	0.035	0.035	0.000	0.000	0.000	0.000
158	A	1165	VAL	0	-0.070	-0.036	12.761	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	1166	ASP	-1	-0.868	-0.956	15.167	0.660	0.660	0.000	0.000	0.000	0.000
160	A	1167	ARG	1	0.880	0.961	12.066	-0.360	-0.360	0.000	0.000	0.000	0.000
161	A	1168	ASP	-1	-0.819	-0.908	11.251	2.013	2.013	0.000	0.000	0.000	0.000
162	A	1169	VAL	0	-0.036	-0.005	7.737	0.636	0.636	0.000	0.000	0.000	0.000
163	A	1170	PRO	0	-0.004	0.011	5.137	-0.279	-0.279	0.000	0.000	0.000	0.000
164	A	1171	TRP	0	-0.066	-0.040	8.179	-0.195	-0.195	0.000	0.000	0.000	0.000
165	A	1172	GLY	0	0.075	0.054	11.252	-0.063	-0.063	0.000	0.000	0.000	0.000
166	A	1173	VAL	0	0.002	-0.012	13.153	-0.154	-0.154	0.000	0.000	0.000	0.000
167	A	1174	ASP	-1	-0.892	-0.931	14.941	-0.071	-0.071	0.000	0.000	0.000	0.000
168	A	1175	SER	0	-0.008	-0.032	10.111	0.075	0.075	0.000	0.000	0.000	0.000
169	A	1176	LEU	0	-0.069	0.001	10.760	-0.240	-0.240	0.000	0.000	0.000	0.000
170	A	1177	ILE	0	-0.023	-0.011	11.108	0.201	0.201	0.000	0.000	0.000	0.000
171	A	1178	THR	0	0.002	-0.006	11.901	-0.358	-0.358	0.000	0.000	0.000	0.000
172	A	1179	LEU	0	-0.049	-0.026	12.408	0.210	0.210	0.000	0.000	0.000	0.000
173	A	1180	ALA	0	0.029	0.019	15.501	-0.083	-0.083	0.000	0.000	0.000	0.000
174	A	1181	PHE	0	-0.018	-0.018	18.852	0.042	0.042	0.000	0.000	0.000	0.000
175	A	1182	GLN	0	-0.001	0.004	21.689	0.029	0.029	0.000	0.000	0.000	0.000
176	A	1183	ASP	-1	-0.863	-0.925	24.681	-0.418	-0.418	0.000	0.000	0.000	0.000
177	A	1184	GLN	0	-0.094	-0.054	26.082	0.000	0.000	0.000	0.000	0.000	0.000
178	A	1185	ARG	1	0.792	0.904	23.576	0.299	0.299	0.000	0.000	0.000	0.000
179	A	1186	TYR	0	-0.012	-0.023	18.626	-0.080	-0.080	0.000	0.000	0.000	0.000
180	A	1187	SER	0	0.011	0.012	20.211	0.073	0.073	0.000	0.000	0.000	0.000
181	A	1188	VAL	0	-0.018	-0.012	16.050	-0.107	-0.107	0.000	0.000	0.000	0.000
182	A	1189	GLN	0	0.006	0.005	17.299	0.149	0.149	0.000	0.000	0.000	0.000
183	A	1190	THR	0	-0.004	-0.036	16.426	-0.117	-0.117	0.000	0.000	0.000	0.000
184	A	1191	ALA	0	-0.012	-0.014	15.962	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	1192	ASP	-1	-0.792	-0.864	17.679	-0.290	-0.290	0.000	0.000	0.000	0.000
186	A	1193	HIS	0	-0.010	-0.006	20.820	0.048	0.048	0.000	0.000	0.000	0.000
187	A	1194	ARG	1	0.779	0.889	21.821	0.212	0.212	0.000	0.000	0.000	0.000
188	A	1195	PHE	0	0.031	0.006	21.077	-0.060	-0.060	0.000	0.000	0.000	0.000
189	A	1196	LEU	0	0.000	0.009	18.994	0.052	0.052	0.000	0.000	0.000	0.000
190	A	1197	ARG	1	0.792	0.877	22.125	0.116	0.116	0.000	0.000	0.000	0.000
191	A	1198	HIS	0	0.077	0.034	23.936	0.050	0.050	0.000	0.000	0.000	0.000
192	A	1199	ASP	-1	-0.811	-0.918	24.988	-0.048	-0.048	0.000	0.000	0.000	0.000
193	A	1200	GLY	0	-0.035	-0.039	23.326	0.042	0.042	0.000	0.000	0.000	0.000
194	A	1201	ARG	1	0.837	0.950	23.725	0.090	0.090	0.000	0.000	0.000	0.000
195	A	1202	LEU	0	0.006	0.009	21.101	-0.030	-0.030	0.000	0.000	0.000	0.000
196	A	1203	VAL	0	-0.078	-0.038	24.717	0.030	0.030	0.000	0.000	0.000	0.000
197	A	1204	ALA	0	0.042	0.011	25.828	-0.034	-0.034	0.000	0.000	0.000	0.000
198	A	1205	ARG	0	-0.072	-0.058	27.960	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	1206	PRO	0	0.031	0.038	25.738	0.017	0.017	0.000	0.000	0.000	0.000
200	A	1207	GLU	-1	-0.715	-0.819	27.460	-0.152	-0.152	0.000	0.000	0.000	0.000
201	A	1208	PRO	0	0.040	0.008	28.174	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	1209	ALA	0	0.009	-0.012	27.746	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	1210	THR	0	-0.019	-0.022	24.086	0.029	0.029	0.000	0.000	0.000	0.000
204	A	1211	GLY	0	0.007	0.019	23.083	-0.055	-0.055	0.000	0.000	0.000	0.000
205	A	1212	TYR	0	-0.046	-0.036	20.117	0.070	0.070	0.000	0.000	0.000	0.000
206	A	1213	THR	0	0.004	-0.002	21.805	-0.067	-0.067	0.000	0.000	0.000	0.000
207	A	1214	LEU	0	-0.002	-0.001	15.938	0.040	0.040	0.000	0.000	0.000	0.000
208	A	1215	GLU	-1	-0.815	-0.900	18.074	-0.194	-0.194	0.000	0.000	0.000	0.000
209	A	1216	PHE	0	0.008	-0.003	12.961	0.036	0.036	0.000	0.000	0.000	0.000
210	A	1217	ARG	1	0.880	0.934	15.248	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	1218	SER	0	0.042	0.004	14.552	0.078	0.078	0.000	0.000	0.000	0.000
212	A	1219	GLY	0	0.029	0.018	10.380	0.288	0.288	0.000	0.000	0.000	0.000
213	A	1220	LYS	1	0.831	0.930	8.915	-0.957	-0.957	0.000	0.000	0.000	0.000
214	A	1221	VAL	0	-0.006	-0.003	11.658	-0.207	-0.207	0.000	0.000	0.000	0.000
215	A	1222	ALA	0	0.042	0.033	13.684	0.176	0.176	0.000	0.000	0.000	0.000
216	A	1223	PHE	0	0.008	-0.001	13.137	-0.115	-0.115	0.000	0.000	0.000	0.000
217	A	1224	ARG	1	0.941	0.997	18.496	0.267	0.267	0.000	0.000	0.000	0.000
218	A	1225	ASP	-1	-0.726	-0.864	22.264	-0.160	-0.160	0.000	0.000	0.000	0.000
219	A	1226	CYS	0	-0.038	-0.025	24.731	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	1227	GLU	-1	-0.919	-0.933	28.239	-0.099	-0.099	0.000	0.000	0.000	0.000
221	A	1228	GLY	0	-0.030	-0.031	27.166	0.001	0.001	0.000	0.000	0.000	0.000
222	A	1229	ARG	1	0.742	0.872	25.774	0.078	0.078	0.000	0.000	0.000	0.000
223	A	1230	TYR	0	-0.050	-0.060	20.430	-0.025	-0.025	0.000	0.000	0.000	0.000
224	A	1231	LEU	0	-0.010	0.000	18.247	0.050	0.050	0.000	0.000	0.000	0.000
225	A	1232	ALA	0	0.019	0.004	18.387	0.027	0.027	0.000	0.000	0.000	0.000
226	A	1233	PRO	0	-0.025	0.005	16.807	-0.038	-0.038	0.000	0.000	0.000	0.000
227	A	1234	SER	0	-0.035	-0.024	19.105	0.015	0.015	0.000	0.000	0.000	0.000
228	A	1235	GLY	0	0.005	0.009	22.731	0.038	0.038	0.000	0.000	0.000	0.000
229	A	1236	PRO	0	0.007	-0.001	22.267	0.048	0.048	0.000	0.000	0.000	0.000
230	A	1237	SER	0	0.009	-0.010	20.498	0.077	0.077	0.000	0.000	0.000	0.000
231	A	1238	GLY	0	0.020	-0.005	18.571	0.011	0.011	0.000	0.000	0.000	0.000
232	A	1239	THR	0	-0.096	-0.058	19.020	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	1240	LEU	0	0.020	0.010	15.151	0.013	0.013	0.000	0.000	0.000	0.000
234	A	1241	LYS	1	0.942	0.981	19.406	-0.161	-0.161	0.000	0.000	0.000	0.000
235	A	1242	ALA	0	0.004	0.012	21.893	0.019	0.019	0.000	0.000	0.000	0.000
236	A	1243	GLY	0	0.018	0.019	23.428	0.035	0.035	0.000	0.000	0.000	0.000
237	A	1244	LYS	1	0.872	0.912	24.499	-0.133	-0.133	0.000	0.000	0.000	0.000
238	A	1245	ALA	0	0.025	0.022	24.647	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	1246	THR	0	0.060	0.021	26.194	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	1247	LYS	1	0.924	0.955	24.925	-0.058	-0.058	0.000	0.000	0.000	0.000
241	A	1248	VAL	0	0.052	0.041	18.527	0.051	0.051	0.000	0.000	0.000	0.000
242	A	1249	GLY	0	0.003	-0.003	20.951	0.005	0.005	0.000	0.000	0.000	0.000
243	A	1250	LYS	1	0.877	0.928	17.551	-0.544	-0.544	0.000	0.000	0.000	0.000
244	A	1251	ASP	-1	-0.779	-0.870	16.382	0.699	0.699	0.000	0.000	0.000	0.000
245	A	1252	GLU	-1	-0.886	-0.949	17.216	0.270	0.270	0.000	0.000	0.000	0.000
246	A	1253	LEU	0	-0.089	-0.032	13.836	-0.124	-0.124	0.000	0.000	0.000	0.000
247	A	1254	PHE	0	0.015	-0.002	10.865	0.222	0.222	0.000	0.000	0.000	0.000
248	A	1255	ALA	0	-0.003	-0.005	6.197	-0.134	-0.134	0.000	0.000	0.000	0.000
249	A	1256	LEU	0	-0.002	0.007	6.999	0.040	0.040	0.000	0.000	0.000	0.000
253	A	1260	CYS	0	-0.023	-0.011	5.444	-0.332	-0.332	0.000	0.000	0.000	0.000
254	A	1261	ALA	0	0.075	0.058	7.257	0.469	0.469	0.000	0.000	0.000	0.000
255	A	1262	GLN	0	-0.046	-0.043	8.547	0.271	0.271	0.000	0.000	0.000	0.000
256	A	1263	VAL	0	0.004	-0.017	12.512	-0.060	-0.060	0.000	0.000	0.000	0.000
257	A	1264	VAL	0	0.015	0.028	16.097	0.130	0.130	0.000	0.000	0.000	0.000
258	A	1265	LEU	0	-0.046	-0.021	18.575	-0.059	-0.059	0.000	0.000	0.000	0.000
259	A	1266	GLN	0	0.000	-0.004	21.304	0.039	0.039	0.000	0.000	0.000	0.000
260	A	1267	ALA	0	-0.001	-0.005	25.124	-0.025	-0.025	0.000	0.000	0.000	0.000
261	A	1268	ALA	0	0.050	0.022	27.591	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	1269	ASN	0	-0.100	-0.058	30.270	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	1270	GLU	-1	-0.904	-0.942	30.702	-0.043	-0.043	0.000	0.000	0.000	0.000
264	A	1271	ARG	1	0.828	0.912	28.960	-0.070	-0.070	0.000	0.000	0.000	0.000
265	A	1272	ASN	0	0.041	0.015	23.593	-0.038	-0.038	0.000	0.000	0.000	0.000
266	A	1273	VAL	0	-0.090	-0.044	21.192	0.037	0.037	0.000	0.000	0.000	0.000
267	A	1274	SER	0	0.059	0.024	21.719	0.006	0.006	0.000	0.000	0.000	0.000
268	A	1275	THR	0	-0.033	-0.027	21.803	0.056	0.056	0.000	0.000	0.000	0.000
269	A	1276	ARG	1	0.789	0.871	14.845	-0.476	-0.476	0.000	0.000	0.000	0.000
270	A	1277	GLN	0	-0.007	0.028	18.569	0.055	0.055	0.000	0.000	0.000	0.000
271	A	1278	GLY	0	-0.020	0.007	21.375	0.023	0.023	0.000	0.000	0.000	0.000
272	A	1279	MET	0	-0.022	-0.016	21.314	0.053	0.053	0.000	0.000	0.000	0.000
273	A	1280	ASP	-1	-0.835	-0.905	22.612	0.381	0.381	0.000	0.000	0.000	0.000
274	A	1281	LEU	0	0.013	0.012	19.865	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	1282	SER	0	0.017	-0.002	24.335	-0.033	-0.033	0.000	0.000	0.000	0.000
276	A	1283	ALA	0	0.018	0.021	25.932	0.014	0.014	0.000	0.000	0.000	0.000
277	A	1284	ASN	0	-0.050	-0.036	26.763	-0.020	-0.020	0.000	0.000	0.000	0.000
278	A	1285	GLN	0	0.016	0.017	25.789	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	1286	ASP	-1	-0.842	-0.908	27.654	0.050	0.050	0.000	0.000	0.000	0.000
280	A	1287	GLU	-1	-0.913	-0.937	25.345	0.149	0.149	0.000	0.000	0.000	0.000
281	A	1288	GLU	-1	-0.847	-0.913	21.726	-0.137	-0.137	0.000	0.000	0.000	0.000
282	A	1289	THR	0	0.016	-0.007	20.285	0.014	0.014	0.000	0.000	0.000	0.000
283	A	1290	ASP	-1	-0.876	-0.958	15.579	0.421	0.421	0.000	0.000	0.000	0.000
284	A	1291	GLN	0	-0.028	-0.037	16.725	0.156	0.156	0.000	0.000	0.000	0.000
285	A	1292	GLU	-1	-0.763	-0.868	19.525	0.264	0.264	0.000	0.000	0.000	0.000
286	A	1293	THR	0	0.019	0.028	14.022	-0.096	-0.096	0.000	0.000	0.000	0.000
287	A	1294	PHE	0	-0.023	0.001	14.134	0.221	0.221	0.000	0.000	0.000	0.000
288	A	1295	GLN	0	-0.042	-0.014	5.721	-0.771	-0.771	0.000	0.000	0.000	0.000
289	A	1296	LEU	0	0.017	0.010	10.846	0.274	0.274	0.000	0.000	0.000	0.000
290	A	1297	GLU	-1	-0.791	-0.864	7.319	1.792	1.792	0.000	0.000	0.000	0.000
291	A	1298	ILE	0	-0.005	0.002	9.838	0.306	0.306	0.000	0.000	0.000	0.000
292	A	1299	ASP	-1	-0.819	-0.897	10.373	-1.439	-1.439	0.000	0.000	0.000	0.000
293	A	1300	ARG	1	0.848	0.931	7.002	4.723	4.723	0.000	0.000	0.000	0.000
294	A	1301	ASP	-1	-0.897	-0.942	12.564	-1.157	-1.157	0.000	0.000	0.000	0.000
295	A	1302	THR	0	-0.095	-0.090	15.281	0.135	0.135	0.000	0.000	0.000	0.000
296	A	1303	LYS	1	0.879	0.945	15.631	1.236	1.236	0.000	0.000	0.000	0.000
297	A	1304	LYS	1	0.861	0.937	16.640	0.289	0.289	0.000	0.000	0.000	0.000
298	A	1305	CYS	0	-0.038	-0.005	13.889	-0.092	-0.092	0.000	0.000	0.000	0.000
299	A	1306	ALA	0	0.024	0.008	12.273	0.186	0.186	0.000	0.000	0.000	0.000
300	A	1307	PHE	0	0.045	0.020	12.419	-0.113	-0.113	0.000	0.000	0.000	0.000
301	A	1308	ARG	1	0.886	0.947	6.414	-4.975	-4.975	0.000	0.000	0.000	0.000
302	A	1309	THR	0	-0.029	-0.040	11.971	-0.238	-0.238	0.000	0.000	0.000	0.000
303	A	1310	HIS	0	0.096	0.048	11.845	0.443	0.443	0.000	0.000	0.000	0.000
304	A	1311	THR	0	-0.047	-0.032	12.578	0.183	0.183	0.000	0.000	0.000	0.000
305	A	1312	GLY	0	-0.027	-0.019	10.596	0.070	0.070	0.000	0.000	0.000	0.000
306	A	1313	LYS	1	0.917	0.986	11.367	-0.973	-0.973	0.000	0.000	0.000	0.000
307	A	1314	TYR	0	-0.037	-0.043	8.076	0.345	0.345	0.000	0.000	0.000	0.000
308	A	1315	TRP	0	0.019	0.005	14.281	-0.088	-0.088	0.000	0.000	0.000	0.000
309	A	1316	THR	0	-0.052	-0.032	17.384	0.065	0.065	0.000	0.000	0.000	0.000
310	A	1317	LEU	0	-0.024	0.007	19.944	-0.037	-0.037	0.000	0.000	0.000	0.000
311	A	1318	THR	0	-0.034	-0.027	23.370	0.028	0.028	0.000	0.000	0.000	0.000
312	A	1319	ALA	0	0.044	0.012	26.293	-0.037	-0.037	0.000	0.000	0.000	0.000
313	A	1320	THR	0	-0.031	-0.019	29.630	-0.024	-0.024	0.000	0.000	0.000	0.000
314	A	1321	GLY	0	0.024	0.018	28.572	-0.024	-0.024	0.000	0.000	0.000	0.000
315	A	1322	GLY	0	-0.007	0.003	27.736	-0.017	-0.017	0.000	0.000	0.000	0.000
316	A	1323	VAL	0	0.034	0.022	21.564	0.028	0.028	0.000	0.000	0.000	0.000
317	A	1324	GLN	0	0.016	0.027	22.013	0.038	0.038	0.000	0.000	0.000	0.000
318	A	1325	SER	0	0.003	-0.012	17.975	0.028	0.028	0.000	0.000	0.000	0.000
319	A	1326	THR	0	0.011	-0.024	18.404	0.126	0.126	0.000	0.000	0.000	0.000
320	A	1327	ALA	0	0.000	0.008	15.938	0.127	0.127	0.000	0.000	0.000	0.000
321	A	1328	SER	0	0.027	0.002	13.274	0.121	0.121	0.000	0.000	0.000	0.000
322	A	1329	SER	0	-0.037	-0.019	11.831	0.412	0.412	0.000	0.000	0.000	0.000
323	A	1330	LYS	1	0.926	0.955	8.314	-1.022	-1.022	0.000	0.000	0.000	0.000
324	A	1331	ASN	0	0.035	0.027	13.479	-0.267	-0.267	0.000	0.000	0.000	0.000
325	A	1332	ALA	0	0.076	0.021	17.025	-0.021	-0.021	0.000	0.000	0.000	0.000
326	A	1333	SER	0	0.004	-0.002	19.694	-0.078	-0.078	0.000	0.000	0.000	0.000
327	A	1334	CYS	0	-0.074	-0.028	15.665	0.069	0.069	0.000	0.000	0.000	0.000
328	A	1335	TYR	0	-0.040	-0.009	12.538	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	1336	PHE	0	-0.022	-0.020	17.690	0.021	0.021	0.000	0.000	0.000	0.000
330	A	1337	ASP	-1	-0.829	-0.899	18.716	-0.368	-0.368	0.000	0.000	0.000	0.000
331	A	1338	ILE	0	-0.002	-0.007	17.422	0.057	0.057	0.000	0.000	0.000	0.000
332	A	1339	GLU	-1	-0.830	-0.889	21.265	-0.274	-0.274	0.000	0.000	0.000	0.000
333	A	1340	TRP	0	0.044	0.004	17.671	0.023	0.023	0.000	0.000	0.000	0.000
334	A	1341	ARG	1	0.843	0.920	24.535	0.207	0.207	0.000	0.000	0.000	0.000
335	A	1342	ASP	-1	-0.833	-0.918	26.350	-0.379	-0.379	0.000	0.000	0.000	0.000
336	A	1343	ARG	1	0.863	0.931	26.276	0.339	0.339	0.000	0.000	0.000	0.000
337	A	1344	ARG	1	0.784	0.859	26.150	0.226	0.226	0.000	0.000	0.000	0.000
338	A	1345	ILE	0	-0.076	-0.030	20.989	-0.043	-0.043	0.000	0.000	0.000	0.000
339	A	1346	THR	0	0.011	0.014	24.490	0.056	0.056	0.000	0.000	0.000	0.000
340	A	1347	LEU	0	0.019	0.004	20.304	-0.034	-0.034	0.000	0.000	0.000	0.000
341	A	1348	ARG	1	0.901	0.960	23.505	0.183	0.183	0.000	0.000	0.000	0.000
342	A	1349	ALA	0	0.036	0.015	22.752	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	1350	SER	0	0.013	-0.004	22.074	-0.020	-0.020	0.000	0.000	0.000	0.000
344	A	1351	ASN	0	-0.046	-0.028	23.976	-0.016	-0.016	0.000	0.000	0.000	0.000
345	A	1352	GLY	0	0.005	0.007	26.798	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	1353	LYS	1	0.872	0.956	28.453	-0.071	-0.071	0.000	0.000	0.000	0.000
347	A	1354	PHE	0	0.022	-0.002	27.124	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	1355	VAL	0	-0.036	-0.023	23.356	0.033	0.033	0.000	0.000	0.000	0.000
349	A	1356	THR	0	0.001	-0.010	26.785	-0.022	-0.022	0.000	0.000	0.000	0.000
350	A	1357	SER	0	0.038	0.013	28.795	0.028	0.028	0.000	0.000	0.000	0.000
351	A	1358	LYS	1	0.847	0.915	30.065	-0.192	-0.192	0.000	0.000	0.000	0.000
352	A	1359	LYS	1	0.980	0.974	33.222	-0.073	-0.073	0.000	0.000	0.000	0.000
353	A	1360	ASN	0	-0.016	-0.008	33.155	0.002	0.002	0.000	0.000	0.000	0.000
354	A	1361	GLY	0	0.117	0.069	31.240	0.006	0.006	0.000	0.000	0.000	0.000
355	A	1362	GLN	0	-0.075	-0.041	28.728	-0.026	-0.026	0.000	0.000	0.000	0.000
356	A	1363	LEU	0	-0.003	0.008	23.462	-0.032	-0.032	0.000	0.000	0.000	0.000
357	A	1364	ALA	0	-0.020	-0.028	27.038	0.041	0.041	0.000	0.000	0.000	0.000
358	A	1365	ALA	0	0.015	0.029	26.062	-0.031	-0.031	0.000	0.000	0.000	0.000
359	A	1366	SER	0	-0.015	-0.011	28.126	0.004	0.004	0.000	0.000	0.000	0.000
360	A	1367	VAL	0	0.021	0.014	31.746	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	1368	GLU	-1	-0.928	-0.964	31.814	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	1369	THR	0	-0.019	-0.018	33.503	-0.014	-0.014	0.000	0.000	0.000	0.000
363	A	1370	ALA	0	-0.013	-0.007	30.579	0.012	0.012	0.000	0.000	0.000	0.000
364	A	1371	GLY	0	-0.017	0.006	32.496	-0.010	-0.010	0.000	0.000	0.000	0.000
365	A	1372	ASP	-1	-0.875	-0.954	33.138	-0.134	-0.134	0.000	0.000	0.000	0.000
366	A	1373	SER	0	-0.056	-0.063	32.584	0.000	0.000	0.000	0.000	0.000	0.000
367	A	1374	GLU	-1	-0.845	-0.895	28.970	-0.018	-0.018	0.000	0.000	0.000	0.000
368	A	1375	LEU	0	-0.040	-0.008	27.576	-0.021	-0.021	0.000	0.000	0.000	0.000
369	A	1376	PHE	0	-0.016	-0.001	23.936	0.028	0.028	0.000	0.000	0.000	0.000
370	A	1377	LEU	0	0.016	0.016	24.194	-0.045	-0.045	0.000	0.000	0.000	0.000
371	A	1378	MET	0	-0.014	-0.012	17.673	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	1379	LYS	1	0.848	0.909	20.477	0.144	0.144	0.000	0.000	0.000	0.000
373	A	1380	LEU	0	-0.017	-0.015	13.492	0.036	0.036	0.000	0.000	0.000	0.000
374	A	1381	ILE	0	0.024	0.012	15.666	0.014	0.014	0.000	0.000	0.000	0.000
375	A	1382	ASN	0	-0.016	-0.007	9.682	0.019	0.019	0.000	0.000	0.000	0.000
376	A	1383	ARG	1	0.767	0.827	9.246	1.956	1.956	0.000	0.000	0.000	0.000
377	A	1384	PRO	0	0.036	0.031	15.210	0.009	0.009	0.000	0.000	0.000	0.000
378	A	1385	ILE	0	-0.003	-0.001	17.222	0.040	0.040	0.000	0.000	0.000	0.000
379	A	1386	ILE	0	0.009	-0.004	15.825	-0.134	-0.134	0.000	0.000	0.000	0.000
380	A	1387	VAL	0	-0.013	0.011	15.519	0.112	0.112	0.000	0.000	0.000	0.000
381	A	1388	PHE	0	0.034	0.016	15.836	-0.152	-0.152	0.000	0.000	0.000	0.000
382	A	1389	ARG	1	0.841	0.907	12.029	2.664	2.664	0.000	0.000	0.000	0.000
383	A	1390	GLY	0	0.070	0.022	16.157	-0.094	-0.094	0.000	0.000	0.000	0.000
384	A	1391	GLU	-1	-0.862	-0.920	18.107	-1.102	-1.102	0.000	0.000	0.000	0.000
385	A	1392	HIS	0	-0.012	-0.019	19.621	0.057	0.057	0.000	0.000	0.000	0.000
386	A	1393	GLY	0	-0.029	-0.015	20.403	0.105	0.105	0.000	0.000	0.000	0.000
387	A	1394	PHE	0	-0.003	0.002	15.785	-0.090	-0.090	0.000	0.000	0.000	0.000
388	A	1395	ILE	0	-0.014	0.005	20.403	0.107	0.107	0.000	0.000	0.000	0.000
389	A	1396	GLY	0	0.042	0.007	22.571	-0.033	-0.033	0.000	0.000	0.000	0.000
390	A	1397	CYS	0	-0.019	-0.001	25.385	0.018	0.018	0.000	0.000	0.000	0.000
391	A	1398	ARG	1	0.820	0.891	29.095	0.515	0.515	0.000	0.000	0.000	0.000
392	A	1399	LYS	1	0.898	0.928	32.298	0.368	0.368	0.000	0.000	0.000	0.000
393	A	1400	VAL	0	0.073	0.041	34.723	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	1401	THR	0	-0.043	-0.002	34.828	0.005	0.005	0.000	0.000	0.000	0.000
395	A	1402	GLY	0	0.099	0.058	32.780	0.009	0.009	0.000	0.000	0.000	0.000
396	A	1403	THR	0	-0.056	-0.035	31.575	-0.025	-0.025	0.000	0.000	0.000	0.000
397	A	1404	LEU	0	0.040	0.032	26.397	-0.008	-0.008	0.000	0.000	0.000	0.000
398	A	1405	ASP	-1	-0.810	-0.864	27.731	-0.558	-0.558	0.000	0.000	0.000	0.000
399	A	1406	ALA	0	0.005	-0.013	23.973	-0.038	-0.038	0.000	0.000	0.000	0.000
400	A	1407	ASN	0	-0.030	-0.009	23.043	-0.071	-0.071	0.000	0.000	0.000	0.000
401	A	1408	ARG	1	0.843	0.924	23.925	0.690	0.690	0.000	0.000	0.000	0.000
402	A	1409	SER	0	0.007	-0.001	22.551	-0.084	-0.084	0.000	0.000	0.000	0.000
403	A	1410	SER	0	-0.005	0.004	21.660	-0.056	-0.056	0.000	0.000	0.000	0.000
404	A	1411	TYR	0	0.017	0.001	17.807	0.070	0.070	0.000	0.000	0.000	0.000
405	A	1412	ASP	-1	-0.820	-0.886	21.324	-0.626	-0.626	0.000	0.000	0.000	0.000
406	A	1413	VAL	0	-0.043	-0.037	19.254	-0.105	-0.105	0.000	0.000	0.000	0.000
407	A	1414	PHE	0	-0.006	0.002	20.645	0.097	0.097	0.000	0.000	0.000	0.000
408	A	1415	GLN	0	0.028	0.016	20.604	-0.047	-0.047	0.000	0.000	0.000	0.000
409	A	1416	LEU	0	-0.039	-0.016	18.589	0.005	0.005	0.000	0.000	0.000	0.000
410	A	1417	GLU	-1	-0.768	-0.842	22.795	-0.328	-0.328	0.000	0.000	0.000	0.000
411	A	1418	PHE	0	0.003	0.001	22.748	-0.024	-0.024	0.000	0.000	0.000	0.000
412	A	1419	ASN	0	-0.019	-0.022	25.134	0.061	0.061	0.000	0.000	0.000	0.000
413	A	1420	ASP	-1	-0.788	-0.867	28.467	-0.217	-0.217	0.000	0.000	0.000	0.000
414	A	1421	GLY	0	0.061	0.010	24.951	0.008	0.008	0.000	0.000	0.000	0.000
415	A	1422	ALA	0	-0.076	-0.028	24.971	-0.046	-0.046	0.000	0.000	0.000	0.000
416	A	1423	TYR	0	0.008	0.001	20.053	-0.010	-0.010	0.000	0.000	0.000	0.000
417	A	1424	ASN	0	-0.041	-0.040	24.549	0.009	0.009	0.000	0.000	0.000	0.000
418	A	1425	ILE	0	-0.017	-0.003	22.770	-0.009	-0.009	0.000	0.000	0.000	0.000
419	A	1426	LYS	1	0.846	0.924	25.074	0.403	0.403	0.000	0.000	0.000	0.000
420	A	1427	ASP	-1	-0.743	-0.831	25.265	-0.512	-0.512	0.000	0.000	0.000	0.000
421	A	1428	SER	0	0.020	-0.006	26.399	0.033	0.033	0.000	0.000	0.000	0.000
422	A	1429	THR	0	-0.117	-0.077	27.893	0.040	0.040	0.000	0.000	0.000	0.000
423	A	1430	GLY	0	0.006	0.009	30.168	0.030	0.030	0.000	0.000	0.000	0.000
424	A	1431	LYS	1	0.843	0.942	31.049	0.340	0.340	0.000	0.000	0.000	0.000
425	A	1432	TYR	0	0.007	-0.028	28.809	-0.029	-0.029	0.000	0.000	0.000	0.000
426	A	1433	TRP	0	-0.050	-0.030	22.846	-0.008	-0.008	0.000	0.000	0.000	0.000
427	A	1434	THR	0	0.044	0.004	29.659	0.031	0.031	0.000	0.000	0.000	0.000
428	A	1435	VAL	0	-0.021	-0.012	31.383	-0.031	-0.031	0.000	0.000	0.000	0.000
429	A	1436	GLY	0	0.024	0.028	33.885	0.025	0.025	0.000	0.000	0.000	0.000
430	A	1437	SER	0	-0.005	-0.009	37.006	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	1438	ASP	-1	-0.873	-0.955	36.929	-0.390	-0.390	0.000	0.000	0.000	0.000
432	A	1439	SER	0	-0.011	-0.010	33.582	-0.019	-0.019	0.000	0.000	0.000	0.000
433	A	1440	ALA	0	-0.011	0.010	32.439	-0.036	-0.036	0.000	0.000	0.000	0.000
434	A	1441	VAL	0	0.017	0.008	27.882	0.021	0.021	0.000	0.000	0.000	0.000
435	A	1442	THR	0	-0.020	-0.034	30.840	-0.019	-0.019	0.000	0.000	0.000	0.000
436	A	1443	SER	0	-0.032	-0.040	29.312	0.006	0.006	0.000	0.000	0.000	0.000
437	A	1444	SER	0	-0.029	-0.009	31.145	0.013	0.013	0.000	0.000	0.000	0.000
438	A	1445	GLY	0	0.016	0.014	34.338	0.024	0.024	0.000	0.000	0.000	0.000
439	A	1446	ASP	-1	-0.893	-0.963	34.263	-0.280	-0.280	0.000	0.000	0.000	0.000
440	A	1447	THR	0	-0.018	-0.003	35.552	0.002	0.002	0.000	0.000	0.000	0.000
441	A	1448	PRO	0	-0.017	0.000	30.965	-0.016	-0.016	0.000	0.000	0.000	0.000
442	A	1449	VAL	0	-0.005	-0.005	30.721	0.019	0.019	0.000	0.000	0.000	0.000
443	A	1450	ASP	-1	-0.808	-0.855	28.998	-0.368	-0.368	0.000	0.000	0.000	0.000
444	A	1451	PHE	0	-0.022	-0.012	25.288	-0.007	-0.007	0.000	0.000	0.000	0.000
445	A	1452	PHE	0	0.009	0.000	24.579	0.019	0.019	0.000	0.000	0.000	0.000
446	A	1453	PHE	0	-0.014	-0.004	18.846	-0.062	-0.062	0.000	0.000	0.000	0.000
447	A	1454	GLU	-1	-0.763	-0.855	19.975	-0.562	-0.562	0.000	0.000	0.000	0.000
448	A	1455	PHE	0	0.017	0.002	13.664	-0.081	-0.081	0.000	0.000	0.000	0.000
449	A	1456	CYS	0	-0.020	-0.008	16.175	0.078	0.078	0.000	0.000	0.000	0.000
450	A	1457	ASP	-1	-0.849	-0.943	12.058	-2.391	-2.391	0.000	0.000	0.000	0.000
451	A	1458	TYR	0	0.036	0.019	5.323	-0.710	-0.710	0.000	0.000	0.000	0.000
452	A	1459	ASN	0	-0.050	-0.014	7.350	-0.040	-0.040	0.000	0.000	0.000	0.000
453	A	1460	LYS	1	0.866	0.914	9.241	2.966	2.966	0.000	0.000	0.000	0.000
454	A	1461	VAL	0	-0.033	-0.005	13.098	0.141	0.141	0.000	0.000	0.000	0.000
455	A	1462	ALA	0	0.021	0.024	16.328	-0.009	-0.009	0.000	0.000	0.000	0.000
456	A	1463	ILE	0	0.006	0.000	19.893	0.050	0.050	0.000	0.000	0.000	0.000
457	A	1464	LYS	1	0.813	0.909	22.448	0.521	0.521	0.000	0.000	0.000	0.000
458	A	1465	VAL	0	0.031	0.004	25.971	0.016	0.016	0.000	0.000	0.000	0.000
459	A	1466	GLY	0	0.013	0.009	29.381	0.000	0.000	0.000	0.000	0.000	0.000
460	A	1467	GLY	0	-0.013	-0.003	31.505	0.013	0.013	0.000	0.000	0.000	0.000
461	A	1468	ARG	1	0.839	0.914	29.899	0.424	0.424	0.000	0.000	0.000	0.000
462	A	1469	TYR	0	-0.047	-0.063	23.667	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	1470	LEU	0	-0.033	-0.022	24.233	0.029	0.029	0.000	0.000	0.000	0.000
464	A	1471	LYS	1	0.861	0.921	23.834	0.638	0.638	0.000	0.000	0.000	0.000
465	A	1472	GLY	0	0.015	0.018	24.886	0.043	0.043	0.000	0.000	0.000	0.000
466	A	1473	ASP	-1	-0.847	-0.923	26.488	-0.568	-0.568	0.000	0.000	0.000	0.000
467	A	1474	HIS	0	0.015	0.000	29.109	-0.053	-0.053	0.000	0.000	0.000	0.000
468	A	1475	ALA	0	-0.026	-0.022	31.576	0.024	0.024	0.000	0.000	0.000	0.000
469	A	1476	GLY	0	-0.020	0.003	28.247	-0.021	-0.021	0.000	0.000	0.000	0.000
470	A	1477	VAL	0	-0.040	-0.024	28.151	-0.025	-0.025	0.000	0.000	0.000	0.000
471	A	1478	LEU	0	0.012	0.007	24.502	-0.016	-0.016	0.000	0.000	0.000	0.000
472	A	1479	LYS	1	0.876	0.935	28.136	0.499	0.499	0.000	0.000	0.000	0.000
473	A	1480	ALA	0	0.010	0.012	28.687	-0.041	-0.041	0.000	0.000	0.000	0.000
474	A	1481	SER	0	-0.061	-0.037	29.241	0.035	0.035	0.000	0.000	0.000	0.000
475	A	1482	ALA	0	0.012	0.020	26.707	0.024	0.024	0.000	0.000	0.000	0.000
476	A	1483	GLU	-1	-0.827	-0.905	28.712	-0.406	-0.406	0.000	0.000	0.000	0.000
477	A	1484	THR	0	-0.022	-0.011	26.722	0.024	0.024	0.000	0.000	0.000	0.000
478	A	1485	VAL	0	-0.007	-0.001	21.042	-0.012	-0.012	0.000	0.000	0.000	0.000
479	A	1486	ASP	-1	-0.776	-0.851	22.334	-0.807	-0.807	0.000	0.000	0.000	0.000
480	A	1487	PRO	0	0.010	0.000	18.882	-0.053	-0.053	0.000	0.000	0.000	0.000
481	A	1488	ALA	0	-0.014	-0.002	19.667	-0.075	-0.075	0.000	0.000	0.000	0.000
482	A	1489	SER	0	-0.015	-0.050	21.657	0.051	0.051	0.000	0.000	0.000	0.000
483	A	1490	LEU	0	-0.086	-0.024	16.329	0.001	0.001	0.000	0.000	0.000	0.000
484	A	1491	TRP	0	-0.025	-0.019	16.856	-0.110	-0.110	0.000	0.000	0.000	0.000
485	A	1492	GLU	-1	-0.832	-0.906	10.685	-3.434	-3.434	0.000	0.000	0.000	0.000
486	A	1493	TYR	-1	-0.794	-0.868	10.944	-2.317	-2.317	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1008:GLU)