FMO DATABASE

FMODB ID: 52N8Z

Calculation Name: 4D8O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4D8O

Chain ID: A

ChEMBL ID:

UniProt ID: Q01484

Base Structure: X-ray

Registration Date: 2023-06-22

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	512
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9887112.395247
FMO2-HF: Nuclear repulsion	9681398.153215
FMO2-HF: Total energy	-205714.242032
FMO2-MP2: Total energy	-206306.558874

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:964:GLU)

Summations of interaction energy for fragment #1(A:964: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.
-213.923	-211.146	22.998	-12.825	-12.948	0.129

Interaction energy analysis for fragmet #1(A:964:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.842 / q_NPA : -0.901

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	966	SER	0	0.015	0.018	3.813	-1.565	0.766	-0.027	-1.297	-1.007	0.004
4	A	967	GLY	0	0.033	0.015	6.785	0.537	0.537	0.000	0.000	0.000	0.000
5	A	968	PHE	0	0.011	-0.021	8.889	0.336	0.336	0.000	0.000	0.000	0.000
6	A	969	LEU	0	-0.020	-0.005	10.982	-1.260	-1.260	0.000	0.000	0.000	0.000
7	A	970	VAL	0	0.043	0.022	13.652	-1.288	-1.288	0.000	0.000	0.000	0.000
8	A	971	SER	0	0.030	-0.003	14.733	0.672	0.672	0.000	0.000	0.000	0.000
9	A	972	PHE	0	-0.010	0.003	16.725	-0.486	-0.486	0.000	0.000	0.000	0.000
10	A	973	MET	0	-0.009	0.015	20.341	0.553	0.553	0.000	0.000	0.000	0.000
11	A	974	VAL	0	-0.005	0.017	22.895	-0.320	-0.320	0.000	0.000	0.000	0.000
12	A	975	ASP	-1	-0.731	-0.866	25.336	10.046	10.046	0.000	0.000	0.000	0.000
13	A	976	ALA	0	0.092	0.050	28.269	0.026	0.026	0.000	0.000	0.000	0.000
14	A	977	ARG	1	0.827	0.894	29.130	-9.976	-9.976	0.000	0.000	0.000	0.000
15	A	978	GLY	0	0.007	0.018	28.217	-0.132	-0.132	0.000	0.000	0.000	0.000
16	A	979	GLY	0	-0.012	-0.030	26.587	-0.126	-0.126	0.000	0.000	0.000	0.000
17	A	980	ALA	0	-0.009	-0.001	24.511	0.233	0.233	0.000	0.000	0.000	0.000
18	A	981	MET	0	-0.030	0.003	18.987	-0.240	-0.240	0.000	0.000	0.000	0.000
19	A	982	ARG	1	0.945	0.976	21.280	-11.777	-11.777	0.000	0.000	0.000	0.000
20	A	983	GLY	0	-0.005	-0.018	17.383	0.227	0.227	0.000	0.000	0.000	0.000
21	A	984	CYS	0	-0.043	-0.001	14.839	-0.182	-0.182	0.000	0.000	0.000	0.000
22	A	985	ARG	1	0.815	0.894	12.123	-19.159	-19.159	0.000	0.000	0.000	0.000
23	A	986	HIS	0	0.029	0.015	16.080	-0.919	-0.919	0.000	0.000	0.000	0.000
24	A	987	ASN	0	0.059	0.019	17.965	0.251	0.251	0.000	0.000	0.000	0.000
25	A	988	GLY	0	-0.002	0.004	20.959	-0.434	-0.434	0.000	0.000	0.000	0.000
26	A	989	LEU	0	-0.036	-0.007	14.846	-0.089	-0.089	0.000	0.000	0.000	0.000
27	A	990	ARG	1	0.769	0.857	19.127	-11.715	-11.715	0.000	0.000	0.000	0.000
28	A	991	ILE	0	-0.004	0.017	16.738	0.261	0.261	0.000	0.000	0.000	0.000
29	A	992	ILE	0	0.028	0.005	21.232	-0.362	-0.362	0.000	0.000	0.000	0.000
30	A	993	ILE	0	-0.009	0.003	21.638	0.067	0.067	0.000	0.000	0.000	0.000
31	A	994	PRO	0	0.004	-0.005	25.659	-0.324	-0.324	0.000	0.000	0.000	0.000
32	A	995	PRO	0	0.042	0.008	29.267	0.147	0.147	0.000	0.000	0.000	0.000
33	A	996	ARG	1	0.855	0.914	31.811	-8.672	-8.672	0.000	0.000	0.000	0.000
34	A	997	LYS	1	0.897	0.978	27.762	-10.266	-10.266	0.000	0.000	0.000	0.000
35	A	998	CYS	0	0.005	0.024	25.812	0.217	0.217	0.000	0.000	0.000	0.000
36	A	999	THR	0	0.024	-0.005	28.620	-0.139	-0.139	0.000	0.000	0.000	0.000
37	A	1000	ALA	0	0.029	0.030	27.556	-0.278	-0.278	0.000	0.000	0.000	0.000
38	A	1001	PRO	0	-0.002	-0.009	25.974	0.257	0.257	0.000	0.000	0.000	0.000
39	A	1002	THR	0	-0.014	0.000	20.808	0.278	0.278	0.000	0.000	0.000	0.000
40	A	1003	ARG	1	0.902	0.931	16.917	-14.838	-14.838	0.000	0.000	0.000	0.000
41	A	1004	VAL	0	0.025	0.025	17.803	0.654	0.654	0.000	0.000	0.000	0.000
42	A	1005	THR	0	-0.044	-0.037	12.898	0.001	0.001	0.000	0.000	0.000	0.000
43	A	1006	CYS	0	-0.001	0.009	12.741	-0.056	-0.056	0.000	0.000	0.000	0.000
44	A	1007	ARG	1	0.823	0.904	5.384	-33.270	-33.270	0.000	0.000	0.000	0.000
45	A	1008	LEU	0	0.033	0.021	9.192	-0.564	-0.564	0.000	0.000	0.000	0.000
46	A	1009	VAL	0	-0.037	-0.026	4.392	2.560	2.678	-0.001	-0.028	-0.089	0.000
47	A	1010	LYS	1	0.902	0.942	2.717	-54.729	-53.149	1.402	-1.101	-1.881	0.012
48	A	1011	ARG	1	0.865	0.924	1.776	-122.362	-124.751	21.531	-10.008	-9.134	0.110
49	A	1012	HIS	0	0.032	0.013	4.382	-5.946	-5.872	0.000	-0.024	-0.049	0.000
50	A	1013	ARG	1	0.859	0.903	6.616	-35.921	-35.921	0.000	0.000	0.000	0.000
51	A	1014	LEU	0	0.058	0.027	3.292	8.704	9.732	0.094	-0.368	-0.753	0.003
52	A	1015	ALA	0	0.019	0.005	5.770	-4.783	-4.748	-0.001	0.001	-0.035	0.000
53	A	1016	THR	0	0.028	0.013	8.149	-2.651	-2.651	0.000	0.000	0.000	0.000
54	A	1017	MET	0	-0.027	0.035	9.474	2.766	2.766	0.000	0.000	0.000	0.000
55	A	1018	PRO	0	0.030	0.010	11.791	-1.317	-1.317	0.000	0.000	0.000	0.000
56	A	1019	PRO	0	-0.033	-0.004	15.051	0.096	0.096	0.000	0.000	0.000	0.000
57	A	1020	MET	0	-0.015	0.005	15.811	-0.483	-0.483	0.000	0.000	0.000	0.000
58	A	1021	VAL	0	-0.037	-0.014	19.805	-0.093	-0.093	0.000	0.000	0.000	0.000
59	A	1022	GLU	-1	-0.746	-0.864	23.017	11.497	11.497	0.000	0.000	0.000	0.000
60	A	1023	GLY	0	0.025	0.022	24.758	-0.333	-0.333	0.000	0.000	0.000	0.000
61	A	1024	GLU	-1	-0.878	-0.945	21.447	13.747	13.747	0.000	0.000	0.000	0.000
62	A	1025	GLY	0	0.043	0.011	18.601	0.351	0.351	0.000	0.000	0.000	0.000
63	A	1026	LEU	0	-0.007	0.007	12.303	-0.527	-0.527	0.000	0.000	0.000	0.000
64	A	1027	ALA	0	0.033	0.026	16.725	-0.345	-0.345	0.000	0.000	0.000	0.000
65	A	1028	SER	0	0.012	-0.013	14.130	-0.679	-0.679	0.000	0.000	0.000	0.000
66	A	1029	ARG	1	0.786	0.871	8.490	-27.763	-27.763	0.000	0.000	0.000	0.000
67	A	1030	LEU	0	0.016	-0.001	7.897	-1.692	-1.692	0.000	0.000	0.000	0.000
68	A	1031	ILE	0	0.009	0.001	9.765	1.596	1.596	0.000	0.000	0.000	0.000
69	A	1032	GLU	-1	-0.821	-0.877	7.722	31.128	31.128	0.000	0.000	0.000	0.000
70	A	1033	VAL	0	-0.012	-0.014	10.369	-0.441	-0.441	0.000	0.000	0.000	0.000
71	A	1034	GLY	0	0.024	0.044	13.524	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	1035	PRO	0	0.000	-0.030	14.172	-0.753	-0.753	0.000	0.000	0.000	0.000
73	A	1036	SER	0	0.026	0.001	12.838	-1.033	-1.033	0.000	0.000	0.000	0.000
74	A	1037	GLY	0	-0.007	-0.013	15.038	-0.337	-0.337	0.000	0.000	0.000	0.000
75	A	1038	ALA	0	-0.054	-0.010	18.395	-0.891	-0.891	0.000	0.000	0.000	0.000
76	A	1039	GLN	0	0.004	-0.008	20.460	-0.291	-0.291	0.000	0.000	0.000	0.000
77	A	1040	PHE	0	-0.001	-0.004	21.025	-0.174	-0.174	0.000	0.000	0.000	0.000
78	A	1041	LEU	0	-0.051	-0.033	26.240	-0.144	-0.144	0.000	0.000	0.000	0.000
79	A	1042	GLY	0	-0.007	-0.025	28.648	-0.387	-0.387	0.000	0.000	0.000	0.000
80	A	1043	PRO	0	-0.021	-0.010	27.009	0.348	0.348	0.000	0.000	0.000	0.000
81	A	1044	VAL	0	-0.031	-0.006	22.550	-0.381	-0.381	0.000	0.000	0.000	0.000
82	A	1045	ILE	0	0.003	-0.006	24.062	0.143	0.143	0.000	0.000	0.000	0.000
83	A	1046	VAL	0	0.017	0.009	17.436	0.275	0.275	0.000	0.000	0.000	0.000
84	A	1047	GLU	-1	-0.777	-0.874	20.694	11.870	11.870	0.000	0.000	0.000	0.000
85	A	1048	ILE	0	0.022	0.000	15.556	0.677	0.677	0.000	0.000	0.000	0.000
86	A	1049	PRO	0	0.000	0.015	17.293	-0.606	-0.606	0.000	0.000	0.000	0.000
87	A	1050	HIS	0	0.021	0.023	17.765	1.415	1.415	0.000	0.000	0.000	0.000
88	A	1051	PHE	0	-0.008	-0.009	16.942	-0.547	-0.547	0.000	0.000	0.000	0.000
89	A	1052	ALA	0	0.034	0.032	20.361	-0.095	-0.095	0.000	0.000	0.000	0.000
90	A	1053	ALA	0	-0.008	-0.008	22.468	-0.389	-0.389	0.000	0.000	0.000	0.000
91	A	1054	LEU	0	0.025	-0.007	25.029	0.067	0.067	0.000	0.000	0.000	0.000
92	A	1055	ARG	1	0.797	0.861	28.083	-10.931	-10.931	0.000	0.000	0.000	0.000
93	A	1056	GLY	0	0.028	0.024	31.446	-0.288	-0.288	0.000	0.000	0.000	0.000
94	A	1057	LYS	1	0.918	0.960	31.980	-8.146	-8.146	0.000	0.000	0.000	0.000
95	A	1058	GLU	-1	-0.864	-0.909	32.220	9.421	9.421	0.000	0.000	0.000	0.000
96	A	1059	ARG	1	0.824	0.918	24.790	-12.326	-12.326	0.000	0.000	0.000	0.000
97	A	1060	GLU	-1	-0.755	-0.860	26.626	10.898	10.898	0.000	0.000	0.000	0.000
98	A	1061	LEU	0	-0.017	-0.020	21.902	0.477	0.477	0.000	0.000	0.000	0.000
99	A	1062	VAL	0	-0.029	-0.005	21.657	-0.448	-0.448	0.000	0.000	0.000	0.000
100	A	1063	VAL	0	0.005	0.005	18.991	0.855	0.855	0.000	0.000	0.000	0.000
101	A	1064	LEU	0	0.004	0.001	17.199	-0.477	-0.477	0.000	0.000	0.000	0.000
102	A	1065	ARG	1	0.733	0.796	16.292	-14.263	-14.263	0.000	0.000	0.000	0.000
103	A	1066	SER	0	0.023	0.000	13.157	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	1067	GLU	-1	-0.790	-0.885	14.404	16.926	16.926	0.000	0.000	0.000	0.000
105	A	1068	ASN	0	0.024	-0.013	14.180	0.835	0.835	0.000	0.000	0.000	0.000
106	A	1069	GLY	0	-0.011	0.004	10.503	1.430	1.430	0.000	0.000	0.000	0.000
107	A	1070	ASP	-1	-0.877	-0.924	11.014	20.274	20.274	0.000	0.000	0.000	0.000
108	A	1071	SER	0	-0.018	-0.003	13.461	-0.094	-0.094	0.000	0.000	0.000	0.000
109	A	1072	TRP	0	-0.016	-0.021	10.896	-0.147	-0.147	0.000	0.000	0.000	0.000
110	A	1073	LYS	1	0.875	0.932	17.236	-15.601	-15.601	0.000	0.000	0.000	0.000
111	A	1074	GLU	-1	-0.842	-0.938	20.015	13.053	13.053	0.000	0.000	0.000	0.000
112	A	1075	HIS	0	-0.046	-0.032	20.663	0.144	0.144	0.000	0.000	0.000	0.000
113	A	1076	PHE	0	-0.014	-0.008	22.714	-0.351	-0.351	0.000	0.000	0.000	0.000
114	A	1077	CYS	0	-0.027	-0.016	25.604	0.184	0.184	0.000	0.000	0.000	0.000
115	A	1078	ASP	-1	-0.886	-0.904	27.592	9.745	9.745	0.000	0.000	0.000	0.000
116	A	1079	TYR	0	0.016	-0.004	29.738	-0.053	-0.053	0.000	0.000	0.000	0.000
117	A	1090	GLY	0	-0.021	-0.018	35.173	0.021	0.021	0.000	0.000	0.000	0.000
118	A	1091	MET	0	-0.060	-0.033	28.112	0.081	0.081	0.000	0.000	0.000	0.000
119	A	1092	ASP	-1	-0.889	-0.938	33.607	8.423	8.423	0.000	0.000	0.000	0.000
120	A	1093	GLU	-1	-0.878	-0.921	28.300	10.954	10.954	0.000	0.000	0.000	0.000
121	A	1094	VAL	0	0.025	0.007	31.405	-0.189	-0.189	0.000	0.000	0.000	0.000
122	A	1095	LEU	0	-0.052	-0.016	28.284	0.385	0.385	0.000	0.000	0.000	0.000
123	A	1096	ASP	-1	-0.831	-0.909	28.633	10.483	10.483	0.000	0.000	0.000	0.000
124	A	1097	SER	0	0.039	-0.011	31.427	0.112	0.112	0.000	0.000	0.000	0.000
125	A	1098	PRO	0	0.032	0.008	31.552	0.284	0.284	0.000	0.000	0.000	0.000
126	A	1099	GLU	-1	-0.769	-0.865	31.640	9.020	9.020	0.000	0.000	0.000	0.000
127	A	1100	ASP	-1	-0.866	-0.918	31.131	9.752	9.752	0.000	0.000	0.000	0.000
128	A	1101	LEU	0	-0.060	-0.030	26.287	0.352	0.352	0.000	0.000	0.000	0.000
129	A	1102	GLU	-1	-0.938	-0.971	27.324	10.356	10.356	0.000	0.000	0.000	0.000
130	A	1103	LYS	1	0.883	0.953	28.458	-9.401	-9.401	0.000	0.000	0.000	0.000
131	A	1104	LYS	1	0.720	0.830	26.047	-10.263	-10.263	0.000	0.000	0.000	0.000
132	A	1105	ARG	1	0.782	0.890	21.748	-12.788	-12.788	0.000	0.000	0.000	0.000
133	A	1106	ILE	0	-0.016	-0.005	22.233	0.786	0.786	0.000	0.000	0.000	0.000
134	A	1107	CYS	0	-0.047	-0.025	20.588	-0.607	-0.607	0.000	0.000	0.000	0.000
135	A	1108	ARG	1	0.826	0.897	21.764	-10.546	-10.546	0.000	0.000	0.000	0.000
136	A	1109	ILE	0	0.007	0.006	18.139	-0.347	-0.347	0.000	0.000	0.000	0.000
137	A	1110	ILE	0	0.014	0.012	22.341	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	1111	THR	0	0.010	-0.015	20.330	-0.099	-0.099	0.000	0.000	0.000	0.000
139	A	1112	ARG	1	0.937	0.954	23.737	-10.419	-10.419	0.000	0.000	0.000	0.000
140	A	1113	ASP	-1	-0.819	-0.869	21.673	13.637	13.637	0.000	0.000	0.000	0.000
141	A	1114	PHE	0	-0.010	0.009	16.395	0.055	0.055	0.000	0.000	0.000	0.000
142	A	1115	PRO	0	0.014	0.041	15.493	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	1116	GLN	0	0.035	0.023	9.053	-1.036	-1.036	0.000	0.000	0.000	0.000
144	A	1117	TYR	0	-0.054	-0.031	6.303	2.619	2.619	0.000	0.000	0.000	0.000
145	A	1118	PHE	0	0.038	0.016	12.099	-1.709	-1.709	0.000	0.000	0.000	0.000
146	A	1119	ALA	0	-0.006	-0.006	13.161	1.874	1.874	0.000	0.000	0.000	0.000
147	A	1120	VAL	0	0.021	0.019	15.141	-1.294	-1.294	0.000	0.000	0.000	0.000
148	A	1121	VAL	0	0.008	0.003	17.459	0.722	0.722	0.000	0.000	0.000	0.000
149	A	1122	SER	0	0.023	0.019	19.605	-1.069	-1.069	0.000	0.000	0.000	0.000
150	A	1123	ARG	1	0.847	0.909	22.527	-12.119	-12.119	0.000	0.000	0.000	0.000
151	A	1124	ILE	0	-0.007	-0.002	25.265	-0.254	-0.254	0.000	0.000	0.000	0.000
152	A	1125	LYS	1	0.844	0.923	29.029	-10.023	-10.023	0.000	0.000	0.000	0.000
153	A	1126	GLN	0	0.012	-0.005	28.229	-0.389	-0.389	0.000	0.000	0.000	0.000
154	A	1127	ASP	-1	-0.774	-0.837	31.336	9.157	9.157	0.000	0.000	0.000	0.000
155	A	1128	SER	0	0.016	-0.005	31.999	0.046	0.046	0.000	0.000	0.000	0.000
156	A	1129	ASN	0	0.031	0.009	34.350	0.005	0.005	0.000	0.000	0.000	0.000
157	A	1130	LEU	0	-0.068	-0.021	35.768	0.145	0.145	0.000	0.000	0.000	0.000
158	A	1131	ILE	0	0.011	0.006	37.467	-0.216	-0.216	0.000	0.000	0.000	0.000
159	A	1132	GLY	0	0.055	0.021	39.887	0.186	0.186	0.000	0.000	0.000	0.000
160	A	1133	PRO	0	-0.054	-0.010	42.411	-0.036	-0.036	0.000	0.000	0.000	0.000
161	A	1134	GLU	-1	-0.724	-0.850	43.885	7.230	7.230	0.000	0.000	0.000	0.000
162	A	1135	GLY	0	0.016	0.024	45.520	-0.132	-0.132	0.000	0.000	0.000	0.000
163	A	1136	GLY	0	-0.022	-0.030	44.065	0.078	0.078	0.000	0.000	0.000	0.000
164	A	1137	VAL	0	-0.020	-0.006	44.023	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	1138	LEU	0	-0.043	-0.009	36.295	0.094	0.094	0.000	0.000	0.000	0.000
166	A	1139	SER	0	0.071	0.022	40.601	-0.140	-0.140	0.000	0.000	0.000	0.000
167	A	1140	SER	0	-0.046	-0.001	37.171	0.179	0.179	0.000	0.000	0.000	0.000
168	A	1141	THR	0	-0.008	-0.040	36.125	-0.180	-0.180	0.000	0.000	0.000	0.000
169	A	1142	VAL	0	-0.030	-0.018	34.518	-0.151	-0.151	0.000	0.000	0.000	0.000
170	A	1143	VAL	0	0.005	-0.014	37.922	-0.148	-0.148	0.000	0.000	0.000	0.000
171	A	1144	PRO	0	0.022	0.007	40.702	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	1145	GLN	0	0.017	0.015	43.137	0.039	0.039	0.000	0.000	0.000	0.000
173	A	1146	VAL	0	-0.029	-0.011	39.326	-0.054	-0.054	0.000	0.000	0.000	0.000
174	A	1147	GLN	0	-0.056	-0.032	42.199	-0.037	-0.037	0.000	0.000	0.000	0.000
175	A	1148	ALA	0	0.012	0.012	40.648	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	1149	VAL	0	0.017	0.012	42.672	0.058	0.058	0.000	0.000	0.000	0.000
177	A	1150	PHE	0	-0.019	-0.024	39.386	0.021	0.021	0.000	0.000	0.000	0.000
178	A	1151	PRO	0	0.048	0.031	44.979	-0.049	-0.049	0.000	0.000	0.000	0.000
179	A	1152	GLU	-1	-0.866	-0.927	47.101	6.348	6.348	0.000	0.000	0.000	0.000
180	A	1153	GLY	0	-0.038	-0.025	47.731	-0.127	-0.127	0.000	0.000	0.000	0.000
181	A	1154	ALA	0	-0.022	-0.005	44.289	0.057	0.057	0.000	0.000	0.000	0.000
182	A	1155	LEU	0	-0.007	-0.002	38.928	0.172	0.172	0.000	0.000	0.000	0.000
183	A	1156	THR	0	0.037	0.008	42.429	-0.085	-0.085	0.000	0.000	0.000	0.000
184	A	1157	LYS	1	0.965	0.966	36.340	-8.605	-8.605	0.000	0.000	0.000	0.000
185	A	1158	ARG	1	0.876	0.922	39.143	-7.662	-7.662	0.000	0.000	0.000	0.000
186	A	1159	ILE	0	-0.030	-0.016	34.385	0.249	0.249	0.000	0.000	0.000	0.000
187	A	1160	ARG	1	0.917	0.961	30.946	-9.820	-9.820	0.000	0.000	0.000	0.000
188	A	1161	VAL	0	-0.010	0.009	33.207	0.240	0.240	0.000	0.000	0.000	0.000
189	A	1162	GLY	0	-0.006	-0.016	32.275	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	1163	LEU	0	-0.021	-0.008	33.347	-0.108	-0.108	0.000	0.000	0.000	0.000
191	A	1164	GLN	0	-0.005	-0.004	28.112	0.050	0.050	0.000	0.000	0.000	0.000
192	A	1165	ALA	0	0.021	0.005	33.782	-0.214	-0.214	0.000	0.000	0.000	0.000
193	A	1166	GLN	0	-0.005	-0.003	31.184	0.235	0.235	0.000	0.000	0.000	0.000
194	A	1167	PRO	0	0.011	0.001	34.585	-0.201	-0.201	0.000	0.000	0.000	0.000
195	A	1168	MET	0	-0.017	0.023	36.170	0.304	0.304	0.000	0.000	0.000	0.000
196	A	1169	HIS	1	0.851	0.894	34.890	-9.110	-9.110	0.000	0.000	0.000	0.000
197	A	1170	SER	0	0.011	-0.012	38.546	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	1171	GLU	-1	-0.807	-0.883	37.228	8.604	8.604	0.000	0.000	0.000	0.000
199	A	1172	LEU	0	0.054	0.028	32.848	-0.038	-0.038	0.000	0.000	0.000	0.000
200	A	1173	VAL	0	0.051	0.026	37.340	0.023	0.023	0.000	0.000	0.000	0.000
201	A	1174	LYS	1	0.879	0.937	39.533	-7.042	-7.042	0.000	0.000	0.000	0.000
202	A	1175	LYS	1	0.786	0.902	35.555	-8.959	-8.959	0.000	0.000	0.000	0.000
203	A	1176	ILE	0	-0.006	0.007	34.984	0.064	0.064	0.000	0.000	0.000	0.000
204	A	1177	LEU	0	-0.009	-0.006	39.110	-0.094	-0.094	0.000	0.000	0.000	0.000
205	A	1178	GLY	0	0.011	0.015	42.527	-0.234	-0.234	0.000	0.000	0.000	0.000
206	A	1179	ASN	0	-0.023	-0.041	44.980	0.100	0.100	0.000	0.000	0.000	0.000
207	A	1180	LYS	1	0.899	0.957	45.523	-7.240	-7.240	0.000	0.000	0.000	0.000
208	A	1181	ALA	0	0.041	0.022	44.133	-0.072	-0.072	0.000	0.000	0.000	0.000
209	A	1182	THR	0	-0.088	-0.023	44.279	0.139	0.139	0.000	0.000	0.000	0.000
210	A	1183	PHE	0	0.062	0.011	40.857	-0.028	-0.028	0.000	0.000	0.000	0.000
211	A	1184	SER	0	0.034	0.033	41.374	-0.084	-0.084	0.000	0.000	0.000	0.000
212	A	1185	PRO	0	-0.014	-0.027	38.400	0.180	0.180	0.000	0.000	0.000	0.000
213	A	1186	ILE	0	-0.007	0.017	33.794	-0.129	-0.129	0.000	0.000	0.000	0.000
214	A	1187	VAL	0	0.024	0.008	35.818	0.189	0.189	0.000	0.000	0.000	0.000
215	A	1188	THR	0	-0.023	-0.006	31.237	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	1189	LEU	0	0.000	0.002	34.455	0.027	0.027	0.000	0.000	0.000	0.000
217	A	1190	GLU	-1	-0.754	-0.850	29.080	11.138	11.138	0.000	0.000	0.000	0.000
218	A	1191	PRO	0	0.004	-0.012	30.243	-0.214	-0.214	0.000	0.000	0.000	0.000
219	A	1192	ARG	1	0.849	0.920	26.852	-11.616	-11.616	0.000	0.000	0.000	0.000
220	A	1193	ARG	1	0.871	0.955	32.171	-9.305	-9.305	0.000	0.000	0.000	0.000
221	A	1194	ARG	1	0.926	0.968	30.106	-9.980	-9.980	0.000	0.000	0.000	0.000
222	A	1195	LYS	1	0.981	0.994	36.482	-7.358	-7.358	0.000	0.000	0.000	0.000
223	A	1196	PHE	0	0.007	0.002	37.990	0.108	0.108	0.000	0.000	0.000	0.000
224	A	1197	HIS	0	-0.037	-0.023	42.415	-0.170	-0.170	0.000	0.000	0.000	0.000
225	A	1198	LYS	1	0.853	0.920	45.628	-6.547	-6.547	0.000	0.000	0.000	0.000
226	A	1199	PRO	0	0.002	0.003	45.788	0.168	0.168	0.000	0.000	0.000	0.000
227	A	1200	ILE	0	-0.012	0.010	41.860	-0.063	-0.063	0.000	0.000	0.000	0.000
228	A	1201	THR	0	0.036	0.003	45.108	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	1202	MET	0	-0.035	-0.001	39.908	0.131	0.131	0.000	0.000	0.000	0.000
230	A	1203	THR	0	0.030	0.013	44.396	-0.242	-0.242	0.000	0.000	0.000	0.000
231	A	1204	ILE	0	-0.033	-0.031	41.503	0.245	0.245	0.000	0.000	0.000	0.000
232	A	1205	PRO	0	0.048	0.032	43.429	-0.140	-0.140	0.000	0.000	0.000	0.000
233	A	1206	VAL	0	0.022	0.015	45.402	0.159	0.159	0.000	0.000	0.000	0.000
234	A	1207	PRO	0	-0.041	-0.010	45.262	0.077	0.077	0.000	0.000	0.000	0.000
235	A	1208	LYS	1	0.926	0.943	45.308	-7.245	-7.245	0.000	0.000	0.000	0.000
236	A	1209	ALA	0	-0.052	-0.031	47.581	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	1210	SER	0	-0.015	-0.026	49.666	-0.099	-0.099	0.000	0.000	0.000	0.000
238	A	1220	GLY	0	-0.001	-0.023	51.585	-0.053	-0.053	0.000	0.000	0.000	0.000
239	A	1221	ASP	-1	-0.933	-0.950	53.021	5.843	5.843	0.000	0.000	0.000	0.000
240	A	1222	ALA	0	0.038	0.014	54.021	-0.127	-0.127	0.000	0.000	0.000	0.000
241	A	1223	PRO	0	0.002	-0.002	54.234	0.093	0.093	0.000	0.000	0.000	0.000
242	A	1224	THR	0	-0.066	-0.059	51.747	0.002	0.002	0.000	0.000	0.000	0.000
243	A	1225	LEU	0	-0.034	0.001	48.045	0.201	0.201	0.000	0.000	0.000	0.000
244	A	1226	ARG	1	0.848	0.894	46.863	-6.613	-6.613	0.000	0.000	0.000	0.000
245	A	1227	LEU	0	-0.014	-0.002	43.548	0.157	0.157	0.000	0.000	0.000	0.000
246	A	1228	LEU	0	-0.024	-0.009	40.986	0.001	0.001	0.000	0.000	0.000	0.000
247	A	1229	CYS	0	-0.027	-0.025	39.586	0.108	0.108	0.000	0.000	0.000	0.000
248	A	1230	SER	0	0.072	0.054	33.926	0.053	0.053	0.000	0.000	0.000	0.000
249	A	1231	ILE	0	0.036	-0.004	35.928	0.108	0.108	0.000	0.000	0.000	0.000
250	A	1232	THR	0	-0.033	-0.003	31.080	0.014	0.014	0.000	0.000	0.000	0.000
251	A	1233	GLY	0	0.040	0.009	30.076	-0.052	-0.052	0.000	0.000	0.000	0.000
252	A	1234	GLY	0	-0.020	-0.006	26.018	0.224	0.224	0.000	0.000	0.000	0.000
253	A	1235	THR	0	0.036	0.002	20.929	-0.342	-0.342	0.000	0.000	0.000	0.000
254	A	1236	THR	0	-0.058	-0.020	24.215	0.017	0.017	0.000	0.000	0.000	0.000
255	A	1237	PRO	0	0.057	0.015	26.608	-0.120	-0.120	0.000	0.000	0.000	0.000
256	A	1238	ALA	0	-0.083	-0.028	28.678	-0.298	-0.298	0.000	0.000	0.000	0.000
257	A	1239	GLN	0	-0.022	-0.019	31.938	-0.208	-0.208	0.000	0.000	0.000	0.000
258	A	1240	TRP	0	-0.086	-0.044	34.554	-0.179	-0.179	0.000	0.000	0.000	0.000
259	A	1241	GLU	-1	-0.840	-0.922	38.099	7.721	7.721	0.000	0.000	0.000	0.000
260	A	1242	ASP	-1	-0.791	-0.855	41.583	6.865	6.865	0.000	0.000	0.000	0.000
261	A	1243	ILE	0	0.004	0.003	43.488	-0.068	-0.068	0.000	0.000	0.000	0.000
262	A	1244	THR	0	0.015	-0.020	46.363	-0.090	-0.090	0.000	0.000	0.000	0.000
263	A	1245	GLY	0	-0.034	-0.011	49.191	-0.115	-0.115	0.000	0.000	0.000	0.000
264	A	1246	THR	0	-0.021	-0.006	48.312	-0.096	-0.096	0.000	0.000	0.000	0.000
265	A	1247	THR	0	-0.073	-0.046	47.237	0.052	0.052	0.000	0.000	0.000	0.000
266	A	1248	PRO	0	-0.002	0.001	50.142	-0.023	-0.023	0.000	0.000	0.000	0.000
267	A	1249	LEU	0	-0.022	-0.004	48.870	0.130	0.130	0.000	0.000	0.000	0.000
268	A	1250	THR	0	-0.014	-0.003	52.042	-0.171	-0.171	0.000	0.000	0.000	0.000
269	A	1251	PHE	0	0.031	0.013	51.778	0.166	0.166	0.000	0.000	0.000	0.000
270	A	1252	VAL	0	0.009	-0.009	53.129	-0.135	-0.135	0.000	0.000	0.000	0.000
271	A	1253	ASN	0	0.004	0.013	52.583	0.040	0.040	0.000	0.000	0.000	0.000
272	A	1254	GLU	-1	-0.891	-0.942	51.463	6.199	6.199	0.000	0.000	0.000	0.000
273	A	1255	CYS	0	-0.114	-0.053	48.496	0.238	0.238	0.000	0.000	0.000	0.000
274	A	1256	VAL	0	0.032	0.011	47.861	-0.145	-0.145	0.000	0.000	0.000	0.000
275	A	1257	SER	0	-0.038	-0.020	47.868	0.133	0.133	0.000	0.000	0.000	0.000
276	A	1258	PHE	0	0.046	0.017	43.088	-0.098	-0.098	0.000	0.000	0.000	0.000
277	A	1259	THR	0	-0.005	-0.005	46.860	0.101	0.101	0.000	0.000	0.000	0.000
278	A	1260	THR	0	0.035	0.020	41.559	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	1261	ASN	0	0.008	-0.007	44.111	-0.050	-0.050	0.000	0.000	0.000	0.000
280	A	1262	VAL	0	-0.019	-0.017	38.882	0.069	0.069	0.000	0.000	0.000	0.000
281	A	1263	SER	0	-0.020	-0.008	34.923	-0.143	-0.143	0.000	0.000	0.000	0.000
282	A	1264	ALA	0	-0.022	-0.019	35.503	0.142	0.142	0.000	0.000	0.000	0.000
283	A	1265	ARG	1	0.897	0.951	28.137	-10.730	-10.730	0.000	0.000	0.000	0.000
284	A	1266	PHE	0	0.040	-0.001	36.052	-0.157	-0.157	0.000	0.000	0.000	0.000
285	A	1267	TRP	0	-0.022	-0.023	36.687	0.223	0.223	0.000	0.000	0.000	0.000
286	A	1268	LEU	0	0.051	0.039	40.423	-0.110	-0.110	0.000	0.000	0.000	0.000
287	A	1269	ILE	0	0.005	-0.004	42.948	0.150	0.150	0.000	0.000	0.000	0.000
288	A	1270	ASP	-1	-0.790	-0.821	44.869	6.295	6.295	0.000	0.000	0.000	0.000
289	A	1271	CYS	0	-0.044	-0.024	46.829	0.099	0.099	0.000	0.000	0.000	0.000
290	A	1272	ARG	1	0.982	0.984	48.944	-6.464	-6.464	0.000	0.000	0.000	0.000
291	A	1273	GLN	0	-0.031	-0.007	49.668	-0.077	-0.077	0.000	0.000	0.000	0.000
292	A	1274	ILE	0	0.103	0.055	49.165	0.143	0.143	0.000	0.000	0.000	0.000
293	A	1275	GLN	0	0.052	0.034	48.648	0.100	0.100	0.000	0.000	0.000	0.000
294	A	1276	GLU	-1	-0.901	-0.945	46.026	7.164	7.164	0.000	0.000	0.000	0.000
295	A	1277	SER	0	-0.021	-0.024	44.555	0.188	0.188	0.000	0.000	0.000	0.000
296	A	1278	VAL	0	0.065	0.028	39.946	0.172	0.172	0.000	0.000	0.000	0.000
297	A	1279	THR	0	0.009	0.015	40.131	0.326	0.326	0.000	0.000	0.000	0.000
298	A	1280	PHE	0	-0.003	-0.021	40.071	0.188	0.188	0.000	0.000	0.000	0.000
299	A	1281	ALA	0	0.031	0.007	39.145	0.200	0.200	0.000	0.000	0.000	0.000
300	A	1282	SER	0	-0.009	-0.024	35.980	0.348	0.348	0.000	0.000	0.000	0.000
301	A	1283	GLN	0	-0.039	-0.018	34.952	0.183	0.183	0.000	0.000	0.000	0.000
302	A	1284	VAL	0	0.007	0.003	35.151	0.253	0.253	0.000	0.000	0.000	0.000
303	A	1285	TYR	0	-0.035	-0.035	30.184	0.167	0.167	0.000	0.000	0.000	0.000
304	A	1286	ARG	1	0.928	0.960	30.625	-9.995	-9.995	0.000	0.000	0.000	0.000
305	A	1287	GLU	-1	-0.816	-0.897	29.725	11.042	11.042	0.000	0.000	0.000	0.000
306	A	1288	ILE	0	-0.047	-0.029	29.687	0.338	0.338	0.000	0.000	0.000	0.000
307	A	1289	ILE	0	0.009	0.024	26.550	0.096	0.096	0.000	0.000	0.000	0.000
308	A	1290	CYS	0	-0.069	-0.004	25.365	0.563	0.563	0.000	0.000	0.000	0.000
309	A	1291	VAL	0	0.015	0.007	21.669	-0.453	-0.453	0.000	0.000	0.000	0.000
310	A	1292	PRO	0	-0.041	0.000	23.550	0.279	0.279	0.000	0.000	0.000	0.000
311	A	1293	TYR	0	-0.017	-0.039	18.072	0.154	0.154	0.000	0.000	0.000	0.000
312	A	1294	MET	0	-0.081	-0.027	22.367	-0.723	-0.723	0.000	0.000	0.000	0.000
313	A	1295	ALA	0	0.004	-0.005	21.336	0.747	0.747	0.000	0.000	0.000	0.000
314	A	1296	LYS	1	0.806	0.883	21.418	-13.846	-13.846	0.000	0.000	0.000	0.000
315	A	1297	PHE	0	0.030	0.008	22.095	0.531	0.531	0.000	0.000	0.000	0.000
316	A	1298	VAL	0	-0.026	-0.011	21.172	-0.404	-0.404	0.000	0.000	0.000	0.000
317	A	1299	VAL	0	0.006	0.002	23.482	0.263	0.263	0.000	0.000	0.000	0.000
318	A	1300	PHE	0	0.034	0.017	20.714	-0.118	-0.118	0.000	0.000	0.000	0.000
319	A	1301	ALA	0	0.015	-0.001	25.179	-0.104	-0.104	0.000	0.000	0.000	0.000
320	A	1302	LYS	1	0.979	1.007	26.162	-10.902	-10.902	0.000	0.000	0.000	0.000
321	A	1303	SER	0	-0.008	-0.034	29.147	-0.043	-0.043	0.000	0.000	0.000	0.000
322	A	1304	HIS	0	0.002	-0.007	31.674	0.002	0.002	0.000	0.000	0.000	0.000
323	A	1305	ASP	-1	-0.794	-0.933	32.940	8.097	8.097	0.000	0.000	0.000	0.000
324	A	1306	PRO	0	-0.039	-0.002	36.691	0.034	0.034	0.000	0.000	0.000	0.000
325	A	1307	ILE	0	-0.025	-0.009	39.444	-0.063	-0.063	0.000	0.000	0.000	0.000
326	A	1308	GLU	-1	-0.788	-0.880	33.551	9.084	9.084	0.000	0.000	0.000	0.000
327	A	1309	ALA	0	-0.029	-0.004	32.409	0.067	0.067	0.000	0.000	0.000	0.000
328	A	1310	ARG	1	0.755	0.864	27.775	-9.909	-9.909	0.000	0.000	0.000	0.000
329	A	1311	LEU	0	0.003	-0.013	27.564	0.100	0.100	0.000	0.000	0.000	0.000
330	A	1312	ARG	1	0.861	0.930	20.418	-13.388	-13.388	0.000	0.000	0.000	0.000
331	A	1313	CYS	0	-0.044	-0.007	23.994	-0.201	-0.201	0.000	0.000	0.000	0.000
332	A	1314	PHE	0	0.028	0.008	17.478	0.504	0.504	0.000	0.000	0.000	0.000
333	A	1315	CYS	0	-0.048	-0.008	20.296	-0.561	-0.561	0.000	0.000	0.000	0.000
334	A	1316	MET	0	0.016	0.011	13.717	0.445	0.445	0.000	0.000	0.000	0.000
335	A	1317	THR	0	0.065	0.040	15.319	-0.775	-0.775	0.000	0.000	0.000	0.000
336	A	1318	ASP	-1	-0.795	-0.863	16.089	15.829	15.829	0.000	0.000	0.000	0.000
337	A	1319	ASP	-1	-0.767	-0.890	12.825	22.271	22.271	0.000	0.000	0.000	0.000
338	A	1320	LYS	1	0.793	0.887	14.200	-14.674	-14.674	0.000	0.000	0.000	0.000
339	A	1321	VAL	0	0.008	0.010	7.991	0.554	0.554	0.000	0.000	0.000	0.000
340	A	1322	ASP	-1	-0.787	-0.867	9.319	28.822	28.822	0.000	0.000	0.000	0.000
341	A	1323	LYS	1	0.719	0.849	9.309	-23.424	-23.424	0.000	0.000	0.000	0.000
342	A	1324	THR	0	0.086	0.026	11.870	-0.699	-0.699	0.000	0.000	0.000	0.000
343	A	1325	LEU	0	-0.044	-0.023	14.423	-0.928	-0.928	0.000	0.000	0.000	0.000
344	A	1326	GLU	-1	-0.794	-0.896	14.297	18.050	18.050	0.000	0.000	0.000	0.000
345	A	1327	GLN	0	-0.083	-0.029	13.315	1.000	1.000	0.000	0.000	0.000	0.000
346	A	1328	GLN	0	-0.036	-0.010	16.113	-0.689	-0.689	0.000	0.000	0.000	0.000
347	A	1329	GLU	-1	-0.771	-0.889	17.663	14.650	14.650	0.000	0.000	0.000	0.000
348	A	1330	ASN	0	-0.092	-0.061	21.413	-0.570	-0.570	0.000	0.000	0.000	0.000
349	A	1331	PHE	0	-0.067	-0.028	23.264	-0.497	-0.497	0.000	0.000	0.000	0.000
350	A	1332	ALA	0	0.016	0.019	24.979	0.112	0.112	0.000	0.000	0.000	0.000
351	A	1333	GLU	-1	-0.785	-0.861	22.910	12.587	12.587	0.000	0.000	0.000	0.000
352	A	1334	VAL	0	-0.014	-0.017	25.875	-0.355	-0.355	0.000	0.000	0.000	0.000
353	A	1335	ALA	0	-0.008	-0.006	27.478	-0.367	-0.367	0.000	0.000	0.000	0.000
354	A	1336	ARG	1	0.822	0.872	20.923	-12.448	-12.448	0.000	0.000	0.000	0.000
355	A	1337	SER	0	-0.039	-0.001	26.303	-0.275	-0.275	0.000	0.000	0.000	0.000
356	A	1338	ARG	1	0.949	0.960	26.543	-9.069	-9.069	0.000	0.000	0.000	0.000
357	A	1339	ASP	-1	-0.776	-0.863	23.961	13.120	13.120	0.000	0.000	0.000	0.000
358	A	1340	VAL	0	-0.032	-0.029	25.731	-0.539	-0.539	0.000	0.000	0.000	0.000
359	A	1341	GLU	-1	-0.792	-0.875	25.688	11.386	11.386	0.000	0.000	0.000	0.000
360	A	1342	VAL	0	-0.020	-0.001	22.949	-0.429	-0.429	0.000	0.000	0.000	0.000
361	A	1343	LEU	0	-0.040	-0.024	24.441	0.272	0.272	0.000	0.000	0.000	0.000
362	A	1344	GLU	-1	-0.788	-0.903	18.204	17.477	17.477	0.000	0.000	0.000	0.000
363	A	1345	GLY	0	-0.014	-0.005	21.332	-0.442	-0.442	0.000	0.000	0.000	0.000
364	A	1346	LYS	1	0.745	0.850	22.389	-11.836	-11.836	0.000	0.000	0.000	0.000
365	A	1347	PRO	0	-0.003	-0.008	24.827	0.360	0.360	0.000	0.000	0.000	0.000
366	A	1348	ILE	0	-0.050	-0.018	24.328	-0.271	-0.271	0.000	0.000	0.000	0.000
367	A	1349	TYR	0	0.008	0.000	27.987	0.118	0.118	0.000	0.000	0.000	0.000
368	A	1350	VAL	0	-0.018	-0.014	27.921	-0.039	-0.039	0.000	0.000	0.000	0.000
369	A	1351	ASP	-1	-0.851	-0.920	31.210	8.411	8.411	0.000	0.000	0.000	0.000
370	A	1352	CYS	0	-0.046	-0.032	34.047	0.189	0.189	0.000	0.000	0.000	0.000
371	A	1353	PHE	0	-0.009	0.010	35.764	-0.245	-0.245	0.000	0.000	0.000	0.000
372	A	1354	GLY	0	0.018	-0.001	38.730	0.094	0.094	0.000	0.000	0.000	0.000
373	A	1355	ASN	0	-0.028	-0.028	40.911	-0.169	-0.169	0.000	0.000	0.000	0.000
374	A	1356	LEU	0	0.044	0.035	34.684	0.038	0.038	0.000	0.000	0.000	0.000
375	A	1357	VAL	0	-0.027	-0.019	38.145	-0.071	-0.071	0.000	0.000	0.000	0.000
376	A	1358	PRO	0	0.050	0.028	34.061	0.074	0.074	0.000	0.000	0.000	0.000
377	A	1359	LEU	0	0.002	0.010	34.666	-0.283	-0.283	0.000	0.000	0.000	0.000
378	A	1360	THR	0	-0.054	-0.039	34.662	0.307	0.307	0.000	0.000	0.000	0.000
379	A	1361	LYS	1	0.913	0.950	33.653	-9.435	-9.435	0.000	0.000	0.000	0.000
380	A	1362	SER	0	0.008	-0.019	37.594	0.215	0.215	0.000	0.000	0.000	0.000
381	A	1363	GLY	0	-0.001	0.025	39.497	-0.052	-0.052	0.000	0.000	0.000	0.000
382	A	1364	GLN	0	-0.033	-0.005	32.386	-0.218	-0.218	0.000	0.000	0.000	0.000
383	A	1365	HIS	0	0.023	0.007	33.449	0.035	0.035	0.000	0.000	0.000	0.000
384	A	1366	HIS	0	0.019	0.009	29.759	0.503	0.503	0.000	0.000	0.000	0.000
385	A	1367	ILE	0	-0.022	-0.020	27.392	-0.010	-0.010	0.000	0.000	0.000	0.000
386	A	1368	PHE	0	0.001	0.014	21.556	0.257	0.257	0.000	0.000	0.000	0.000
387	A	1369	SER	0	0.035	0.004	22.214	-0.587	-0.587	0.000	0.000	0.000	0.000
388	A	1370	PHE	0	-0.019	-0.004	19.379	0.641	0.641	0.000	0.000	0.000	0.000
389	A	1371	PHE	0	-0.014	-0.009	16.469	-0.254	-0.254	0.000	0.000	0.000	0.000
390	A	1372	ALA	0	0.040	0.018	16.498	0.467	0.467	0.000	0.000	0.000	0.000
391	A	1373	PHE	0	-0.122	-0.062	11.462	0.940	0.940	0.000	0.000	0.000	0.000
392	A	1374	LYS	1	0.951	0.992	11.295	-17.261	-17.261	0.000	0.000	0.000	0.000
393	A	1375	GLU	-1	-0.837	-0.907	12.727	18.232	18.232	0.000	0.000	0.000	0.000
394	A	1376	ASN	0	-0.083	-0.053	14.456	0.124	0.124	0.000	0.000	0.000	0.000
395	A	1377	ARG	1	0.846	0.887	16.986	-16.117	-16.117	0.000	0.000	0.000	0.000
396	A	1378	LEU	0	-0.001	0.000	19.898	-0.053	-0.053	0.000	0.000	0.000	0.000
397	A	1379	PRO	0	0.009	0.022	22.779	-0.207	-0.207	0.000	0.000	0.000	0.000
398	A	1380	LEU	0	0.000	-0.008	25.225	-0.278	-0.278	0.000	0.000	0.000	0.000
399	A	1381	PHE	0	0.036	0.030	27.563	0.000	0.000	0.000	0.000	0.000	0.000
400	A	1382	VAL	0	-0.016	-0.010	31.503	-0.199	-0.199	0.000	0.000	0.000	0.000
401	A	1383	LYS	1	0.929	0.965	34.458	-7.464	-7.464	0.000	0.000	0.000	0.000
402	A	1384	VAL	0	0.055	0.025	37.846	-0.007	-0.007	0.000	0.000	0.000	0.000
403	A	1385	ARG	1	0.797	0.910	40.184	-7.150	-7.150	0.000	0.000	0.000	0.000
404	A	1386	ASP	-1	-0.824	-0.899	43.034	6.342	6.342	0.000	0.000	0.000	0.000
405	A	1387	THR	0	0.027	0.004	44.287	0.096	0.096	0.000	0.000	0.000	0.000
406	A	1388	THR	0	-0.106	-0.062	45.324	-0.021	-0.021	0.000	0.000	0.000	0.000
407	A	1389	GLN	0	-0.048	-0.030	44.855	-0.075	-0.075	0.000	0.000	0.000	0.000
408	A	1390	GLU	-1	-0.868	-0.935	41.352	7.441	7.441	0.000	0.000	0.000	0.000
409	A	1391	PRO	0	0.014	0.028	37.906	0.025	0.025	0.000	0.000	0.000	0.000
410	A	1392	CYS	0	-0.060	-0.037	37.208	0.207	0.207	0.000	0.000	0.000	0.000
411	A	1393	GLY	0	0.033	0.001	36.925	-0.173	-0.173	0.000	0.000	0.000	0.000
412	A	1394	ARG	1	0.862	0.923	35.662	-8.166	-8.166	0.000	0.000	0.000	0.000
413	A	1395	LEU	0	0.056	0.042	29.637	-0.032	-0.032	0.000	0.000	0.000	0.000
414	A	1396	SER	0	-0.024	-0.027	33.332	-0.067	-0.067	0.000	0.000	0.000	0.000
415	A	1397	PHE	0	0.039	0.021	26.757	0.151	0.151	0.000	0.000	0.000	0.000
416	A	1398	MET	0	-0.016	-0.020	30.889	-0.207	-0.207	0.000	0.000	0.000	0.000
417	A	1399	LYS	1	0.983	0.986	30.654	-9.513	-9.513	0.000	0.000	0.000	0.000
418	A	1400	GLU	-1	-0.908	-0.959	31.810	9.361	9.361	0.000	0.000	0.000	0.000
419	A	1401	PRO	0	0.012	0.018	34.320	-0.168	-0.168	0.000	0.000	0.000	0.000
420	A	1409	HIS	0	0.028	-0.006	38.261	-0.101	-0.101	0.000	0.000	0.000	0.000
421	A	1410	GLN	0	-0.042	-0.010	36.637	-0.073	-0.073	0.000	0.000	0.000	0.000
422	A	1411	ALA	0	0.002	0.006	34.121	0.179	0.179	0.000	0.000	0.000	0.000
423	A	1412	ILE	0	-0.063	-0.034	28.315	-0.082	-0.082	0.000	0.000	0.000	0.000
424	A	1413	CYS	0	-0.050	-0.018	29.010	0.026	0.026	0.000	0.000	0.000	0.000
425	A	1414	ASN	0	0.008	0.009	31.845	-0.042	-0.042	0.000	0.000	0.000	0.000
426	A	1415	LEU	0	-0.019	-0.010	28.022	0.030	0.030	0.000	0.000	0.000	0.000
427	A	1416	ASN	0	-0.002	0.010	32.643	-0.110	-0.110	0.000	0.000	0.000	0.000
428	A	1417	ILE	0	0.028	0.019	30.747	0.212	0.212	0.000	0.000	0.000	0.000
429	A	1418	THR	0	0.030	0.006	33.653	-0.287	-0.287	0.000	0.000	0.000	0.000
430	A	1419	LEU	0	0.025	0.016	32.511	0.329	0.329	0.000	0.000	0.000	0.000
431	A	1420	PRO	0	-0.001	0.017	30.394	-0.211	-0.211	0.000	0.000	0.000	0.000
432	A	1421	ILE	0	0.045	0.021	33.576	-0.055	-0.055	0.000	0.000	0.000	0.000
433	A	1422	TYR	0	-0.005	0.022	35.095	0.189	0.189	0.000	0.000	0.000	0.000
434	A	1423	THR	0	-0.011	0.005	36.680	-0.131	-0.131	0.000	0.000	0.000	0.000
435	A	1452	GLU	-1	-0.902	-0.969	34.384	8.795	8.795	0.000	0.000	0.000	0.000
436	A	1453	GLU	-1	-0.881	-0.953	34.272	8.292	8.292	0.000	0.000	0.000	0.000
437	A	1454	ARG	1	0.805	0.875	28.787	-9.863	-9.863	0.000	0.000	0.000	0.000
438	A	1455	LEU	0	0.018	0.007	28.920	0.401	0.401	0.000	0.000	0.000	0.000
439	A	1456	ALA	0	0.050	0.043	29.436	0.330	0.330	0.000	0.000	0.000	0.000
440	A	1457	TYR	0	-0.002	0.004	27.120	0.168	0.168	0.000	0.000	0.000	0.000
441	A	1458	ILE	0	0.006	-0.002	24.420	0.365	0.365	0.000	0.000	0.000	0.000
442	A	1459	ALA	0	0.022	0.012	25.439	0.553	0.553	0.000	0.000	0.000	0.000
443	A	1460	ASP	-1	-0.852	-0.910	26.361	10.426	10.426	0.000	0.000	0.000	0.000
444	A	1461	HIS	0	-0.052	-0.024	23.498	0.181	0.181	0.000	0.000	0.000	0.000
445	A	1462	LEU	0	0.000	0.006	21.109	0.868	0.868	0.000	0.000	0.000	0.000
446	A	1463	GLY	0	0.055	0.031	20.849	0.786	0.786	0.000	0.000	0.000	0.000
447	A	1464	PHE	0	-0.016	-0.045	18.859	-0.180	-0.180	0.000	0.000	0.000	0.000
448	A	1465	SER	0	0.017	0.024	16.709	0.265	0.265	0.000	0.000	0.000	0.000
449	A	1466	TRP	0	-0.009	0.009	18.765	0.221	0.221	0.000	0.000	0.000	0.000
450	A	1467	THR	0	-0.030	-0.016	19.408	0.066	0.066	0.000	0.000	0.000	0.000
451	A	1468	GLU	-1	-0.916	-0.969	13.774	20.415	20.415	0.000	0.000	0.000	0.000
452	A	1469	LEU	0	0.041	0.017	17.563	-0.020	-0.020	0.000	0.000	0.000	0.000
453	A	1470	ALA	0	0.041	0.014	19.747	-0.320	-0.320	0.000	0.000	0.000	0.000
454	A	1471	ARG	1	0.807	0.862	17.800	-16.194	-16.194	0.000	0.000	0.000	0.000
455	A	1472	GLU	-1	-0.811	-0.877	15.401	17.762	17.762	0.000	0.000	0.000	0.000
456	A	1473	LEU	0	-0.003	0.010	19.273	-0.377	-0.377	0.000	0.000	0.000	0.000
457	A	1474	ASP	-1	-0.845	-0.897	22.216	12.465	12.465	0.000	0.000	0.000	0.000
458	A	1475	PHE	0	-0.011	0.002	23.858	-0.524	-0.524	0.000	0.000	0.000	0.000
459	A	1476	THR	0	0.004	-0.007	23.968	0.517	0.517	0.000	0.000	0.000	0.000
460	A	1477	GLU	-1	-0.745	-0.863	21.357	14.657	14.657	0.000	0.000	0.000	0.000
461	A	1478	GLU	-1	-0.895	-0.939	25.205	9.878	9.878	0.000	0.000	0.000	0.000
462	A	1479	GLN	0	0.065	0.027	27.902	0.034	0.034	0.000	0.000	0.000	0.000
463	A	1480	ILE	0	-0.001	0.020	22.189	-0.127	-0.127	0.000	0.000	0.000	0.000
464	A	1481	HIS	0	-0.007	-0.026	25.400	-0.154	-0.154	0.000	0.000	0.000	0.000
465	A	1482	GLN	0	-0.069	-0.029	28.648	-0.098	-0.098	0.000	0.000	0.000	0.000
466	A	1483	ILE	0	0.063	0.039	27.756	-0.232	-0.232	0.000	0.000	0.000	0.000
467	A	1484	ARG	1	0.899	0.958	24.164	-12.606	-12.606	0.000	0.000	0.000	0.000
468	A	1485	ILE	0	-0.062	-0.033	29.816	-0.188	-0.188	0.000	0.000	0.000	0.000
469	A	1486	GLU	-1	-0.824	-0.878	33.278	8.929	8.929	0.000	0.000	0.000	0.000
470	A	1487	ASN	0	-0.046	-0.018	31.378	-0.356	-0.356	0.000	0.000	0.000	0.000
471	A	1488	PRO	0	0.037	0.021	31.587	0.412	0.412	0.000	0.000	0.000	0.000
472	A	1489	ASN	0	-0.085	-0.053	30.108	0.232	0.232	0.000	0.000	0.000	0.000
473	A	1490	SER	0	0.045	-0.005	30.133	0.077	0.077	0.000	0.000	0.000	0.000
474	A	1491	LEU	0	-0.020	-0.003	23.368	0.074	0.074	0.000	0.000	0.000	0.000
475	A	1492	GLN	0	-0.010	0.003	26.877	0.167	0.167	0.000	0.000	0.000	0.000
476	A	1493	ASP	-1	-0.786	-0.867	28.958	9.455	9.455	0.000	0.000	0.000	0.000
477	A	1494	GLN	0	-0.050	-0.045	26.851	0.401	0.401	0.000	0.000	0.000	0.000
478	A	1495	SER	0	-0.067	-0.041	25.580	0.280	0.280	0.000	0.000	0.000	0.000
479	A	1496	HIS	0	-0.019	-0.032	27.121	-0.136	-0.136	0.000	0.000	0.000	0.000
480	A	1497	ALA	0	-0.009	0.005	30.523	-0.127	-0.127	0.000	0.000	0.000	0.000
481	A	1498	LEU	0	-0.040	-0.010	23.796	-0.087	-0.087	0.000	0.000	0.000	0.000
482	A	1499	LEU	0	0.004	-0.004	25.404	-0.042	-0.042	0.000	0.000	0.000	0.000
483	A	1500	LYS	1	0.886	0.939	29.007	-8.682	-8.682	0.000	0.000	0.000	0.000
484	A	1501	TYR	0	-0.046	-0.052	30.631	-0.279	-0.279	0.000	0.000	0.000	0.000
485	A	1502	TRP	0	-0.104	-0.045	27.032	-0.027	-0.027	0.000	0.000	0.000	0.000
486	A	1503	LEU	0	0.027	0.014	29.992	-0.095	-0.095	0.000	0.000	0.000	0.000
487	A	1504	GLU	-1	-0.858	-0.913	32.787	8.211	8.211	0.000	0.000	0.000	0.000
488	A	1505	ARG	1	0.679	0.812	26.578	-10.979	-10.979	0.000	0.000	0.000	0.000
489	A	1506	ASP	-1	-0.743	-0.845	29.031	10.234	10.234	0.000	0.000	0.000	0.000
490	A	1507	GLY	0	0.021	0.018	32.695	-0.161	-0.161	0.000	0.000	0.000	0.000
491	A	1508	LYS	1	0.790	0.891	34.401	-8.508	-8.508	0.000	0.000	0.000	0.000
492	A	1509	HIS	0	-0.045	-0.039	31.222	0.257	0.257	0.000	0.000	0.000	0.000
493	A	1510	ALA	0	0.000	0.027	29.408	0.339	0.339	0.000	0.000	0.000	0.000
494	A	1511	THR	0	0.001	0.006	29.143	-0.051	-0.051	0.000	0.000	0.000	0.000
495	A	1512	ASP	-1	-0.757	-0.884	27.233	10.500	10.500	0.000	0.000	0.000	0.000
496	A	1513	THR	0	-0.002	0.001	24.919	0.453	0.453	0.000	0.000	0.000	0.000
497	A	1514	ASN	0	-0.034	-0.013	23.504	0.085	0.085	0.000	0.000	0.000	0.000
498	A	1515	LEU	0	0.056	0.037	22.267	0.593	0.593	0.000	0.000	0.000	0.000
499	A	1516	VAL	0	0.008	-0.012	21.212	0.660	0.660	0.000	0.000	0.000	0.000
500	A	1517	GLU	-1	-0.851	-0.903	19.227	13.678	13.678	0.000	0.000	0.000	0.000
501	A	1518	CYS	0	0.003	0.000	17.478	0.823	0.823	0.000	0.000	0.000	0.000
502	A	1519	LEU	0	0.012	0.000	16.695	0.999	0.999	0.000	0.000	0.000	0.000
503	A	1520	THR	0	-0.016	-0.025	14.574	0.926	0.926	0.000	0.000	0.000	0.000
504	A	1521	LYS	1	0.769	0.884	12.035	-18.245	-18.245	0.000	0.000	0.000	0.000
505	A	1522	ILE	0	-0.078	-0.034	12.038	1.694	1.694	0.000	0.000	0.000	0.000
506	A	1523	ASN	0	-0.062	-0.030	10.580	0.054	0.054	0.000	0.000	0.000	0.000
507	A	1524	ARG	1	0.781	0.856	12.718	-15.977	-15.977	0.000	0.000	0.000	0.000
508	A	1525	MET	0	0.024	0.007	13.877	-1.134	-1.134	0.000	0.000	0.000	0.000
509	A	1526	ASP	-1	-0.827	-0.888	17.253	14.941	14.941	0.000	0.000	0.000	0.000
510	A	1527	ILE	0	-0.002	0.002	19.733	-0.736	-0.736	0.000	0.000	0.000	0.000
511	A	1528	VAL	0	-0.071	-0.020	19.289	-0.615	-0.615	0.000	0.000	0.000	0.000
512	A	1529	HIS	0	-0.064	-0.015	20.867	-0.379	-0.379	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:964:GLU)