FMO DATABASE

FMODB ID: 49L8N

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	OptH
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	-9884009.958743
FMO2-HF: Nuclear repulsion	9678297.826787
FMO2-HF: Total energy	-205712.131955
FMO2-MP2: Total energy	-206304.516243

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.
-205.691	-202.786	20.077	-12.111	-10.871	0.123

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 : -0.835 / q_NPA : -0.895

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	-0.021	-0.007	3.813	-2.573	-0.074	-0.027	-1.422	-1.050	0.006
4	A	967	GLY	0	0.038	0.014	6.724	0.745	0.745	0.000	0.000	0.000	0.000
5	A	968	PHE	0	0.006	-0.029	8.925	0.472	0.472	0.000	0.000	0.000	0.000
6	A	969	LEU	0	-0.031	-0.006	10.962	-1.356	-1.356	0.000	0.000	0.000	0.000
7	A	970	VAL	0	0.040	0.021	13.634	-1.352	-1.352	0.000	0.000	0.000	0.000
8	A	971	SER	0	0.002	-0.019	14.544	0.785	0.785	0.000	0.000	0.000	0.000
9	A	972	PHE	0	-0.006	0.002	16.637	-0.542	-0.542	0.000	0.000	0.000	0.000
10	A	973	MET	0	-0.030	0.004	20.198	0.553	0.553	0.000	0.000	0.000	0.000
11	A	974	VAL	0	-0.004	0.020	22.609	-0.332	-0.332	0.000	0.000	0.000	0.000
12	A	975	ASP	-1	-0.762	-0.909	24.831	10.362	10.362	0.000	0.000	0.000	0.000
13	A	976	ALA	0	0.038	0.017	27.789	0.010	0.010	0.000	0.000	0.000	0.000
14	A	977	ARG	1	0.889	0.948	29.951	-9.927	-9.927	0.000	0.000	0.000	0.000
15	A	978	GLY	0	0.013	0.022	27.764	-0.149	-0.149	0.000	0.000	0.000	0.000
16	A	979	GLY	0	-0.003	-0.025	26.102	-0.136	-0.136	0.000	0.000	0.000	0.000
17	A	980	ALA	0	-0.008	0.000	24.047	0.272	0.272	0.000	0.000	0.000	0.000
18	A	981	MET	0	-0.021	0.012	18.772	-0.235	-0.235	0.000	0.000	0.000	0.000
19	A	982	ARG	1	0.953	0.981	20.933	-11.783	-11.783	0.000	0.000	0.000	0.000
20	A	983	GLY	0	-0.005	-0.014	17.348	0.241	0.241	0.000	0.000	0.000	0.000
21	A	984	CYS	0	-0.031	-0.001	15.025	-0.179	-0.179	0.000	0.000	0.000	0.000
22	A	985	ARG	1	0.811	0.890	12.107	-19.744	-19.744	0.000	0.000	0.000	0.000
23	A	986	HIS	0	0.038	0.021	16.102	-0.825	-0.825	0.000	0.000	0.000	0.000
24	A	987	ASN	0	0.055	0.014	17.965	0.343	0.343	0.000	0.000	0.000	0.000
25	A	988	GLY	0	-0.023	-0.017	20.921	-0.438	-0.438	0.000	0.000	0.000	0.000
26	A	989	LEU	0	-0.027	-0.008	14.490	-0.072	-0.072	0.000	0.000	0.000	0.000
27	A	990	ARG	1	0.810	0.917	19.006	-11.984	-11.984	0.000	0.000	0.000	0.000
28	A	991	ILE	0	0.001	0.020	16.400	0.289	0.289	0.000	0.000	0.000	0.000
29	A	992	ILE	0	0.025	0.000	20.846	-0.383	-0.383	0.000	0.000	0.000	0.000
30	A	993	ILE	0	-0.001	0.007	21.491	0.078	0.078	0.000	0.000	0.000	0.000
31	A	994	PRO	0	0.006	-0.005	25.260	-0.337	-0.337	0.000	0.000	0.000	0.000
32	A	995	PRO	0	0.033	0.004	28.865	0.142	0.142	0.000	0.000	0.000	0.000
33	A	996	ARG	1	0.889	0.930	31.392	-8.887	-8.887	0.000	0.000	0.000	0.000
34	A	997	LYS	1	0.917	0.992	27.407	-10.421	-10.421	0.000	0.000	0.000	0.000
35	A	998	CYS	0	0.004	0.026	26.119	0.341	0.341	0.000	0.000	0.000	0.000
36	A	999	THR	0	0.011	-0.010	28.235	-0.150	-0.150	0.000	0.000	0.000	0.000
37	A	1000	ALA	0	0.040	0.033	27.101	-0.298	-0.298	0.000	0.000	0.000	0.000
38	A	1001	PRO	0	0.004	-0.006	25.579	0.280	0.280	0.000	0.000	0.000	0.000
39	A	1002	THR	0	-0.001	0.006	20.306	0.299	0.299	0.000	0.000	0.000	0.000
40	A	1003	ARG	1	0.942	0.953	16.700	-15.124	-15.124	0.000	0.000	0.000	0.000
41	A	1004	VAL	0	0.021	0.025	17.317	0.725	0.725	0.000	0.000	0.000	0.000
42	A	1005	THR	0	-0.044	-0.030	12.177	-0.093	-0.093	0.000	0.000	0.000	0.000
43	A	1006	CYS	0	0.022	0.011	12.314	0.255	0.255	0.000	0.000	0.000	0.000
44	A	1007	ARG	1	0.848	0.945	5.396	-35.745	-35.745	0.000	0.000	0.000	0.000
45	A	1008	LEU	0	0.045	0.026	8.993	-0.518	-0.518	0.000	0.000	0.000	0.000
46	A	1009	VAL	0	-0.025	-0.017	4.212	2.618	2.801	-0.001	-0.049	-0.133	0.000
47	A	1010	LYS	1	0.917	0.963	3.251	-50.074	-48.489	0.245	-0.722	-1.108	0.006
48	A	1011	ARG	1	0.874	0.923	1.685	-115.222	-117.887	19.681	-9.343	-7.673	0.106
49	A	1012	HIS	0	0.031	0.019	4.422	-4.975	-4.918	0.000	-0.021	-0.037	0.000
50	A	1013	ARG	1	0.833	0.876	6.966	-34.753	-34.753	0.000	0.000	0.000	0.000
51	A	1014	LEU	0	0.052	0.024	3.145	6.876	8.122	0.179	-0.554	-0.870	0.005
52	A	1015	ALA	0	0.030	0.016	6.047	-5.066	-5.066	0.000	0.000	0.000	0.000
53	A	1016	THR	0	0.032	0.023	8.396	-2.752	-2.752	0.000	0.000	0.000	0.000
54	A	1017	MET	0	-0.034	0.032	9.729	3.050	3.050	0.000	0.000	0.000	0.000
55	A	1018	PRO	0	0.023	0.007	11.871	-1.323	-1.323	0.000	0.000	0.000	0.000
56	A	1019	PRO	0	-0.032	-0.002	14.975	0.028	0.028	0.000	0.000	0.000	0.000
57	A	1020	MET	0	-0.006	0.007	16.568	-0.292	-0.292	0.000	0.000	0.000	0.000
58	A	1021	VAL	0	-0.047	-0.015	19.962	-0.140	-0.140	0.000	0.000	0.000	0.000
59	A	1022	GLU	-1	-0.783	-0.904	23.277	11.615	11.615	0.000	0.000	0.000	0.000
60	A	1023	GLY	0	0.005	0.016	25.121	-0.321	-0.321	0.000	0.000	0.000	0.000
61	A	1024	GLU	-1	-0.899	-0.962	21.429	13.903	13.903	0.000	0.000	0.000	0.000
62	A	1025	GLY	0	0.044	0.012	18.816	0.314	0.314	0.000	0.000	0.000	0.000
63	A	1026	LEU	0	-0.009	0.007	12.559	-0.511	-0.511	0.000	0.000	0.000	0.000
64	A	1027	ALA	0	0.046	0.018	16.777	-0.382	-0.382	0.000	0.000	0.000	0.000
65	A	1028	SER	0	0.001	-0.035	14.087	-0.646	-0.646	0.000	0.000	0.000	0.000
66	A	1029	ARG	1	0.845	0.934	8.371	-28.207	-28.207	0.000	0.000	0.000	0.000
67	A	1030	LEU	0	0.023	0.008	7.683	-1.729	-1.729	0.000	0.000	0.000	0.000
68	A	1031	ILE	0	0.013	0.004	9.727	1.754	1.754	0.000	0.000	0.000	0.000
69	A	1032	GLU	-1	-0.852	-0.924	6.777	33.878	33.878	0.000	0.000	0.000	0.000
70	A	1033	VAL	0	-0.022	-0.020	10.145	-0.568	-0.568	0.000	0.000	0.000	0.000
71	A	1034	GLY	0	0.028	0.041	13.115	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	1035	PRO	0	-0.002	-0.028	13.793	-0.828	-0.828	0.000	0.000	0.000	0.000
73	A	1036	SER	0	0.017	0.009	12.750	-1.155	-1.155	0.000	0.000	0.000	0.000
74	A	1037	GLY	0	0.008	-0.007	14.808	-0.384	-0.384	0.000	0.000	0.000	0.000
75	A	1038	ALA	0	-0.049	-0.009	18.135	-0.959	-0.959	0.000	0.000	0.000	0.000
76	A	1039	GLN	0	0.011	-0.004	20.183	-0.387	-0.387	0.000	0.000	0.000	0.000
77	A	1040	PHE	0	-0.007	-0.007	20.804	-0.193	-0.193	0.000	0.000	0.000	0.000
78	A	1041	LEU	0	-0.046	-0.033	25.950	-0.159	-0.159	0.000	0.000	0.000	0.000
79	A	1042	GLY	0	-0.010	-0.028	28.352	-0.413	-0.413	0.000	0.000	0.000	0.000
80	A	1043	PRO	0	-0.038	-0.018	26.796	0.357	0.357	0.000	0.000	0.000	0.000
81	A	1044	VAL	0	-0.037	-0.013	22.163	-0.385	-0.385	0.000	0.000	0.000	0.000
82	A	1045	ILE	0	-0.005	-0.006	23.742	0.150	0.150	0.000	0.000	0.000	0.000
83	A	1046	VAL	0	0.010	0.005	17.184	0.275	0.275	0.000	0.000	0.000	0.000
84	A	1047	GLU	-1	-0.818	-0.919	20.428	12.236	12.236	0.000	0.000	0.000	0.000
85	A	1048	ILE	0	0.019	-0.002	15.469	0.701	0.701	0.000	0.000	0.000	0.000
86	A	1049	PRO	0	0.002	0.013	17.231	-0.672	-0.672	0.000	0.000	0.000	0.000
87	A	1050	HIS	0	0.013	0.023	17.772	1.434	1.434	0.000	0.000	0.000	0.000
88	A	1051	PHE	0	-0.019	-0.016	16.591	-0.549	-0.549	0.000	0.000	0.000	0.000
89	A	1052	ALA	0	0.034	0.033	20.403	-0.116	-0.116	0.000	0.000	0.000	0.000
90	A	1053	ALA	0	0.000	-0.007	22.504	-0.384	-0.384	0.000	0.000	0.000	0.000
91	A	1054	LEU	0	0.024	-0.008	25.040	0.046	0.046	0.000	0.000	0.000	0.000
92	A	1055	ARG	1	0.803	0.880	28.115	-10.835	-10.835	0.000	0.000	0.000	0.000
93	A	1056	GLY	0	0.035	0.027	31.481	-0.289	-0.289	0.000	0.000	0.000	0.000
94	A	1057	LYS	1	0.913	0.961	32.007	-8.172	-8.172	0.000	0.000	0.000	0.000
95	A	1058	GLU	-1	-0.854	-0.918	32.316	9.461	9.461	0.000	0.000	0.000	0.000
96	A	1059	ARG	1	0.833	0.930	24.973	-12.311	-12.311	0.000	0.000	0.000	0.000
97	A	1060	GLU	-1	-0.791	-0.881	26.365	11.105	11.105	0.000	0.000	0.000	0.000
98	A	1061	LEU	0	-0.020	-0.021	21.597	0.483	0.483	0.000	0.000	0.000	0.000
99	A	1062	VAL	0	0.005	0.010	21.306	-0.439	-0.439	0.000	0.000	0.000	0.000
100	A	1063	VAL	0	0.012	0.006	18.623	0.878	0.878	0.000	0.000	0.000	0.000
101	A	1064	LEU	0	-0.003	0.000	16.760	-0.506	-0.506	0.000	0.000	0.000	0.000
102	A	1065	ARG	1	0.790	0.868	15.701	-14.778	-14.778	0.000	0.000	0.000	0.000
103	A	1066	SER	0	0.011	0.000	12.509	-0.085	-0.085	0.000	0.000	0.000	0.000
104	A	1067	GLU	-1	-0.772	-0.886	13.742	17.765	17.765	0.000	0.000	0.000	0.000
105	A	1068	ASN	0	0.071	0.018	13.370	1.042	1.042	0.000	0.000	0.000	0.000
106	A	1069	GLY	0	-0.010	-0.004	9.801	1.556	1.556	0.000	0.000	0.000	0.000
107	A	1070	ASP	-1	-0.974	-0.961	10.563	22.063	22.063	0.000	0.000	0.000	0.000
108	A	1071	SER	0	0.002	-0.005	13.028	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	1072	TRP	0	0.009	-0.011	10.545	-0.168	-0.168	0.000	0.000	0.000	0.000
110	A	1073	LYS	1	0.849	0.917	16.810	-16.473	-16.473	0.000	0.000	0.000	0.000
111	A	1074	GLU	-1	-0.892	-0.958	19.480	13.195	13.195	0.000	0.000	0.000	0.000
112	A	1075	HIS	0	-0.063	-0.041	20.188	0.209	0.209	0.000	0.000	0.000	0.000
113	A	1076	PHE	0	-0.009	0.000	22.162	-0.362	-0.362	0.000	0.000	0.000	0.000
114	A	1077	CYS	0	-0.033	-0.020	25.451	0.204	0.204	0.000	0.000	0.000	0.000
115	A	1078	ASP	-1	-0.882	-0.908	27.355	9.885	9.885	0.000	0.000	0.000	0.000
116	A	1079	TYR	0	0.009	-0.008	29.729	-0.067	-0.067	0.000	0.000	0.000	0.000
117	A	1090	GLY	0	-0.022	-0.018	34.791	0.021	0.021	0.000	0.000	0.000	0.000
118	A	1091	MET	0	-0.044	-0.024	27.594	0.073	0.073	0.000	0.000	0.000	0.000
119	A	1092	ASP	-1	-0.910	-0.946	33.142	8.536	8.536	0.000	0.000	0.000	0.000
120	A	1093	GLU	-1	-0.911	-0.951	28.374	10.902	10.902	0.000	0.000	0.000	0.000
121	A	1094	VAL	0	0.034	0.008	31.106	-0.168	-0.168	0.000	0.000	0.000	0.000
122	A	1095	LEU	0	-0.076	-0.041	28.218	0.407	0.407	0.000	0.000	0.000	0.000
123	A	1096	ASP	-1	-0.816	-0.904	28.165	10.689	10.689	0.000	0.000	0.000	0.000
124	A	1097	SER	0	0.038	0.015	31.179	0.128	0.128	0.000	0.000	0.000	0.000
125	A	1098	PRO	0	0.015	-0.009	31.452	0.277	0.277	0.000	0.000	0.000	0.000
126	A	1099	GLU	-1	-0.775	-0.875	31.528	9.145	9.145	0.000	0.000	0.000	0.000
127	A	1100	ASP	-1	-0.919	-0.946	31.207	9.660	9.660	0.000	0.000	0.000	0.000
128	A	1101	LEU	0	-0.079	-0.049	26.113	0.386	0.386	0.000	0.000	0.000	0.000
129	A	1102	GLU	-1	-0.922	-0.966	27.324	10.487	10.487	0.000	0.000	0.000	0.000
130	A	1103	LYS	1	0.894	0.957	28.492	-9.369	-9.369	0.000	0.000	0.000	0.000
131	A	1104	LYS	1	0.790	0.877	25.991	-10.840	-10.840	0.000	0.000	0.000	0.000
132	A	1105	ARG	1	0.803	0.918	21.802	-12.788	-12.788	0.000	0.000	0.000	0.000
133	A	1106	ILE	0	-0.014	0.002	22.173	0.792	0.792	0.000	0.000	0.000	0.000
134	A	1107	CYS	0	-0.046	-0.027	20.526	-0.596	-0.596	0.000	0.000	0.000	0.000
135	A	1108	ARG	1	0.870	0.932	21.612	-10.692	-10.692	0.000	0.000	0.000	0.000
136	A	1109	ILE	0	0.005	0.006	18.037	-0.376	-0.376	0.000	0.000	0.000	0.000
137	A	1110	ILE	0	0.011	0.010	22.208	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	1111	THR	0	-0.007	-0.024	20.214	-0.097	-0.097	0.000	0.000	0.000	0.000
139	A	1112	ARG	1	0.929	0.958	23.573	-10.679	-10.679	0.000	0.000	0.000	0.000
140	A	1113	ASP	-1	-0.867	-0.928	21.503	13.999	13.999	0.000	0.000	0.000	0.000
141	A	1114	PHE	0	-0.007	0.019	16.109	0.034	0.034	0.000	0.000	0.000	0.000
142	A	1115	PRO	0	0.011	0.038	15.209	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	1116	GLN	0	0.016	0.004	8.748	-1.386	-1.386	0.000	0.000	0.000	0.000
144	A	1117	TYR	0	-0.045	-0.022	5.390	1.786	1.786	0.000	0.000	0.000	0.000
145	A	1118	PHE	0	0.033	0.012	11.716	-1.938	-1.938	0.000	0.000	0.000	0.000
146	A	1119	ALA	0	-0.001	-0.007	12.827	1.972	1.972	0.000	0.000	0.000	0.000
147	A	1120	VAL	0	0.022	0.021	14.715	-1.360	-1.360	0.000	0.000	0.000	0.000
148	A	1121	VAL	0	0.008	0.005	17.458	0.692	0.692	0.000	0.000	0.000	0.000
149	A	1122	SER	0	0.024	0.016	19.458	-1.060	-1.060	0.000	0.000	0.000	0.000
150	A	1123	ARG	1	0.911	0.927	22.487	-12.116	-12.116	0.000	0.000	0.000	0.000
151	A	1124	ILE	0	-0.004	0.003	25.262	-0.247	-0.247	0.000	0.000	0.000	0.000
152	A	1125	LYS	1	0.948	0.987	28.993	-9.947	-9.947	0.000	0.000	0.000	0.000
153	A	1126	GLN	0	-0.007	-0.016	28.175	-0.363	-0.363	0.000	0.000	0.000	0.000
154	A	1127	ASP	-1	-0.782	-0.835	31.170	9.155	9.155	0.000	0.000	0.000	0.000
155	A	1128	SER	0	-0.020	-0.025	32.006	0.073	0.073	0.000	0.000	0.000	0.000
156	A	1129	ASN	0	0.034	0.011	34.061	0.011	0.011	0.000	0.000	0.000	0.000
157	A	1130	LEU	0	-0.065	-0.021	35.064	0.144	0.144	0.000	0.000	0.000	0.000
158	A	1131	ILE	0	0.004	0.006	37.082	-0.221	-0.221	0.000	0.000	0.000	0.000
159	A	1132	GLY	0	0.028	0.007	39.580	0.192	0.192	0.000	0.000	0.000	0.000
160	A	1133	PRO	0	-0.060	-0.014	42.082	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	1134	GLU	-1	-0.802	-0.893	44.037	7.198	7.198	0.000	0.000	0.000	0.000
162	A	1135	GLY	0	-0.003	0.017	45.272	-0.130	-0.130	0.000	0.000	0.000	0.000
163	A	1136	GLY	0	-0.018	-0.032	43.779	0.086	0.086	0.000	0.000	0.000	0.000
164	A	1137	VAL	0	-0.017	-0.008	43.739	-0.034	-0.034	0.000	0.000	0.000	0.000
165	A	1138	LEU	0	-0.043	-0.008	36.240	0.101	0.101	0.000	0.000	0.000	0.000
166	A	1139	SER	0	0.064	0.011	40.368	-0.148	-0.148	0.000	0.000	0.000	0.000
167	A	1140	SER	0	-0.030	0.014	37.442	0.167	0.167	0.000	0.000	0.000	0.000
168	A	1141	THR	0	-0.026	-0.057	35.966	-0.161	-0.161	0.000	0.000	0.000	0.000
169	A	1142	VAL	0	-0.036	-0.028	34.395	-0.150	-0.150	0.000	0.000	0.000	0.000
170	A	1143	VAL	0	0.000	-0.022	37.806	-0.145	-0.145	0.000	0.000	0.000	0.000
171	A	1144	PRO	0	0.025	0.008	40.649	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	1145	GLN	0	0.011	0.010	43.012	0.045	0.045	0.000	0.000	0.000	0.000
173	A	1146	VAL	0	-0.020	-0.009	39.350	-0.059	-0.059	0.000	0.000	0.000	0.000
174	A	1147	GLN	0	-0.038	-0.021	42.108	0.008	0.008	0.000	0.000	0.000	0.000
175	A	1148	ALA	0	0.010	0.013	40.577	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	1149	VAL	0	0.015	0.013	42.589	0.062	0.062	0.000	0.000	0.000	0.000
177	A	1150	PHE	0	-0.024	-0.029	39.077	0.023	0.023	0.000	0.000	0.000	0.000
178	A	1151	PRO	0	0.037	0.029	44.821	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	1152	GLU	-1	-0.855	-0.932	46.908	6.458	6.458	0.000	0.000	0.000	0.000
180	A	1153	GLY	0	-0.068	-0.057	47.516	-0.116	-0.116	0.000	0.000	0.000	0.000
181	A	1154	ALA	0	-0.038	-0.014	44.052	0.056	0.056	0.000	0.000	0.000	0.000
182	A	1155	LEU	0	-0.005	-0.004	38.605	0.176	0.176	0.000	0.000	0.000	0.000
183	A	1156	THR	0	0.010	0.000	42.205	-0.074	-0.074	0.000	0.000	0.000	0.000
184	A	1157	LYS	1	0.994	0.973	35.926	-8.738	-8.738	0.000	0.000	0.000	0.000
185	A	1158	ARG	1	0.970	0.987	38.821	-7.792	-7.792	0.000	0.000	0.000	0.000
186	A	1159	ILE	0	-0.014	-0.007	34.171	0.256	0.256	0.000	0.000	0.000	0.000
187	A	1160	ARG	1	0.930	0.967	30.411	-10.026	-10.026	0.000	0.000	0.000	0.000
188	A	1161	VAL	0	-0.018	0.005	32.971	0.235	0.235	0.000	0.000	0.000	0.000
189	A	1162	GLY	0	-0.007	-0.013	32.122	0.003	0.003	0.000	0.000	0.000	0.000
190	A	1163	LEU	0	-0.010	-0.005	33.186	-0.118	-0.118	0.000	0.000	0.000	0.000
191	A	1164	GLN	0	-0.017	-0.013	28.168	0.021	0.021	0.000	0.000	0.000	0.000
192	A	1165	ALA	0	0.017	0.004	33.762	-0.220	-0.220	0.000	0.000	0.000	0.000
193	A	1166	GLN	0	-0.016	-0.006	31.382	0.199	0.199	0.000	0.000	0.000	0.000
194	A	1167	PRO	0	0.008	0.003	34.710	-0.213	-0.213	0.000	0.000	0.000	0.000
195	A	1168	MET	0	-0.006	0.024	36.224	0.306	0.306	0.000	0.000	0.000	0.000
196	A	1169	HIS	1	0.836	0.893	34.616	-9.159	-9.159	0.000	0.000	0.000	0.000
197	A	1170	SER	0	-0.003	-0.021	38.585	-0.030	-0.030	0.000	0.000	0.000	0.000
198	A	1171	GLU	-1	-0.813	-0.889	37.232	8.562	8.562	0.000	0.000	0.000	0.000
199	A	1172	LEU	0	0.053	0.028	33.010	-0.045	-0.045	0.000	0.000	0.000	0.000
200	A	1173	VAL	0	0.066	0.030	37.384	0.015	0.015	0.000	0.000	0.000	0.000
201	A	1174	LYS	1	0.926	0.964	39.574	-7.132	-7.132	0.000	0.000	0.000	0.000
202	A	1175	LYS	1	0.797	0.914	35.391	-8.929	-8.929	0.000	0.000	0.000	0.000
203	A	1176	ILE	0	-0.002	0.010	35.324	0.043	0.043	0.000	0.000	0.000	0.000
204	A	1177	LEU	0	-0.013	-0.012	39.155	-0.097	-0.097	0.000	0.000	0.000	0.000
205	A	1178	GLY	0	0.005	0.012	42.570	-0.232	-0.232	0.000	0.000	0.000	0.000
206	A	1179	ASN	0	-0.067	-0.067	45.026	0.079	0.079	0.000	0.000	0.000	0.000
207	A	1180	LYS	1	0.885	0.954	45.620	-7.129	-7.129	0.000	0.000	0.000	0.000
208	A	1181	ALA	0	0.048	0.019	44.268	-0.068	-0.068	0.000	0.000	0.000	0.000
209	A	1182	THR	0	-0.066	-0.008	44.322	0.131	0.131	0.000	0.000	0.000	0.000
210	A	1183	PHE	0	0.055	0.007	41.184	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	1184	SER	0	0.035	0.031	41.600	-0.084	-0.084	0.000	0.000	0.000	0.000
212	A	1185	PRO	0	-0.015	-0.026	38.611	0.180	0.180	0.000	0.000	0.000	0.000
213	A	1186	ILE	0	-0.012	0.017	34.317	-0.119	-0.119	0.000	0.000	0.000	0.000
214	A	1187	VAL	0	0.033	0.011	35.957	0.197	0.197	0.000	0.000	0.000	0.000
215	A	1188	THR	0	-0.024	-0.009	31.393	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	1189	LEU	0	-0.002	0.006	34.474	0.034	0.034	0.000	0.000	0.000	0.000
217	A	1190	GLU	-1	-0.763	-0.855	29.197	11.156	11.156	0.000	0.000	0.000	0.000
218	A	1191	PRO	0	0.004	-0.007	30.325	-0.203	-0.203	0.000	0.000	0.000	0.000
219	A	1192	ARG	1	0.835	0.888	27.239	-11.595	-11.595	0.000	0.000	0.000	0.000
220	A	1193	ARG	1	0.884	0.963	32.281	-9.371	-9.371	0.000	0.000	0.000	0.000
221	A	1194	ARG	1	0.906	0.953	30.251	-9.934	-9.934	0.000	0.000	0.000	0.000
222	A	1195	LYS	1	0.983	0.994	36.542	-7.409	-7.409	0.000	0.000	0.000	0.000
223	A	1196	PHE	0	0.008	0.003	37.958	0.118	0.118	0.000	0.000	0.000	0.000
224	A	1197	HIS	0	-0.022	-0.016	42.348	-0.189	-0.189	0.000	0.000	0.000	0.000
225	A	1198	LYS	1	0.912	0.969	45.566	-6.543	-6.543	0.000	0.000	0.000	0.000
226	A	1199	PRO	0	0.006	0.007	45.750	0.167	0.167	0.000	0.000	0.000	0.000
227	A	1200	ILE	0	0.006	0.015	41.904	-0.066	-0.066	0.000	0.000	0.000	0.000
228	A	1201	THR	0	0.018	-0.001	45.083	-0.080	-0.080	0.000	0.000	0.000	0.000
229	A	1202	MET	0	-0.052	-0.013	40.090	0.140	0.140	0.000	0.000	0.000	0.000
230	A	1203	THR	0	0.037	0.011	44.412	-0.215	-0.215	0.000	0.000	0.000	0.000
231	A	1204	ILE	0	-0.035	-0.026	41.844	0.249	0.249	0.000	0.000	0.000	0.000
232	A	1205	PRO	0	0.045	0.027	43.466	-0.151	-0.151	0.000	0.000	0.000	0.000
233	A	1206	VAL	0	0.029	0.015	45.558	0.158	0.158	0.000	0.000	0.000	0.000
234	A	1207	PRO	0	-0.035	-0.009	45.624	0.078	0.078	0.000	0.000	0.000	0.000
235	A	1208	LYS	1	0.938	0.956	45.762	-7.161	-7.161	0.000	0.000	0.000	0.000
236	A	1209	ALA	0	-0.059	-0.033	47.618	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	1210	SER	0	-0.007	-0.002	49.972	-0.108	-0.108	0.000	0.000	0.000	0.000
238	A	1220	GLY	0	-0.004	-0.029	51.811	-0.050	-0.050	0.000	0.000	0.000	0.000
239	A	1221	ASP	-1	-0.941	-0.953	53.280	5.836	5.836	0.000	0.000	0.000	0.000
240	A	1222	ALA	0	0.042	0.014	54.423	-0.125	-0.125	0.000	0.000	0.000	0.000
241	A	1223	PRO	0	-0.004	0.002	54.571	0.093	0.093	0.000	0.000	0.000	0.000
242	A	1224	THR	0	-0.049	-0.041	52.050	0.006	0.006	0.000	0.000	0.000	0.000
243	A	1225	LEU	0	-0.031	0.003	48.488	0.198	0.198	0.000	0.000	0.000	0.000
244	A	1226	ARG	1	0.870	0.914	47.261	-6.600	-6.600	0.000	0.000	0.000	0.000
245	A	1227	LEU	0	-0.010	-0.002	43.643	0.153	0.153	0.000	0.000	0.000	0.000
246	A	1228	LEU	0	-0.033	-0.011	41.365	0.002	0.002	0.000	0.000	0.000	0.000
247	A	1229	CYS	0	-0.021	-0.018	39.793	0.110	0.110	0.000	0.000	0.000	0.000
248	A	1230	SER	0	0.074	0.056	34.257	0.040	0.040	0.000	0.000	0.000	0.000
249	A	1231	ILE	0	0.045	0.001	36.197	0.121	0.121	0.000	0.000	0.000	0.000
250	A	1232	THR	0	-0.047	-0.008	31.413	0.071	0.071	0.000	0.000	0.000	0.000
251	A	1233	GLY	0	0.036	-0.001	30.348	-0.048	-0.048	0.000	0.000	0.000	0.000
252	A	1234	GLY	0	-0.021	-0.010	26.217	0.213	0.213	0.000	0.000	0.000	0.000
253	A	1235	THR	0	0.067	0.031	21.443	-0.160	-0.160	0.000	0.000	0.000	0.000
254	A	1236	THR	0	-0.084	-0.019	24.581	0.005	0.005	0.000	0.000	0.000	0.000
255	A	1237	PRO	0	0.079	0.025	27.257	-0.108	-0.108	0.000	0.000	0.000	0.000
256	A	1238	ALA	0	-0.092	-0.034	29.192	-0.307	-0.307	0.000	0.000	0.000	0.000
257	A	1239	GLN	0	-0.011	-0.016	32.389	-0.255	-0.255	0.000	0.000	0.000	0.000
258	A	1240	TRP	0	-0.077	-0.041	34.793	-0.179	-0.179	0.000	0.000	0.000	0.000
259	A	1241	GLU	-1	-0.859	-0.926	38.565	7.807	7.807	0.000	0.000	0.000	0.000
260	A	1242	ASP	-1	-0.792	-0.867	42.045	6.902	6.902	0.000	0.000	0.000	0.000
261	A	1243	ILE	0	0.016	0.010	43.886	-0.072	-0.072	0.000	0.000	0.000	0.000
262	A	1244	THR	0	-0.003	-0.026	46.729	-0.086	-0.086	0.000	0.000	0.000	0.000
263	A	1245	GLY	0	-0.036	-0.012	49.537	-0.113	-0.113	0.000	0.000	0.000	0.000
264	A	1246	THR	0	-0.021	-0.006	48.597	-0.099	-0.099	0.000	0.000	0.000	0.000
265	A	1247	THR	0	-0.070	-0.057	47.466	0.057	0.057	0.000	0.000	0.000	0.000
266	A	1248	PRO	0	-0.007	-0.001	50.394	-0.023	-0.023	0.000	0.000	0.000	0.000
267	A	1249	LEU	0	-0.017	-0.002	48.839	0.126	0.126	0.000	0.000	0.000	0.000
268	A	1250	THR	0	-0.006	0.004	52.173	-0.176	-0.176	0.000	0.000	0.000	0.000
269	A	1251	PHE	0	0.035	0.012	52.332	0.158	0.158	0.000	0.000	0.000	0.000
270	A	1252	VAL	0	0.016	-0.011	53.203	-0.133	-0.133	0.000	0.000	0.000	0.000
271	A	1253	ASN	0	-0.009	0.012	52.613	0.018	0.018	0.000	0.000	0.000	0.000
272	A	1254	GLU	-1	-0.914	-0.955	51.238	6.239	6.239	0.000	0.000	0.000	0.000
273	A	1255	CYS	0	-0.084	-0.034	48.573	0.244	0.244	0.000	0.000	0.000	0.000
274	A	1256	VAL	0	0.027	0.010	48.081	-0.143	-0.143	0.000	0.000	0.000	0.000
275	A	1257	SER	0	-0.028	-0.009	47.956	0.129	0.129	0.000	0.000	0.000	0.000
276	A	1258	PHE	0	0.042	0.013	43.284	-0.097	-0.097	0.000	0.000	0.000	0.000
277	A	1259	THR	0	0.000	0.001	46.956	0.120	0.120	0.000	0.000	0.000	0.000
278	A	1260	THR	0	0.029	0.011	41.614	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	1261	ASN	0	0.018	-0.005	44.203	-0.036	-0.036	0.000	0.000	0.000	0.000
280	A	1262	VAL	0	-0.024	-0.018	39.062	0.072	0.072	0.000	0.000	0.000	0.000
281	A	1263	SER	0	-0.029	-0.005	34.929	-0.143	-0.143	0.000	0.000	0.000	0.000
282	A	1264	ALA	0	-0.013	-0.017	35.666	0.136	0.136	0.000	0.000	0.000	0.000
283	A	1265	ARG	1	0.943	0.980	28.497	-10.669	-10.669	0.000	0.000	0.000	0.000
284	A	1266	PHE	0	0.035	0.001	36.270	-0.163	-0.163	0.000	0.000	0.000	0.000
285	A	1267	TRP	0	-0.023	-0.019	37.161	0.229	0.229	0.000	0.000	0.000	0.000
286	A	1268	LEU	0	0.052	0.038	40.701	-0.113	-0.113	0.000	0.000	0.000	0.000
287	A	1269	ILE	0	0.013	-0.002	43.386	0.152	0.152	0.000	0.000	0.000	0.000
288	A	1270	ASP	-1	-0.830	-0.865	45.237	6.295	6.295	0.000	0.000	0.000	0.000
289	A	1271	CYS	0	-0.032	-0.021	47.094	0.095	0.095	0.000	0.000	0.000	0.000
290	A	1272	ARG	1	0.982	0.981	49.176	-6.464	-6.464	0.000	0.000	0.000	0.000
291	A	1273	GLN	0	-0.027	-0.009	49.919	-0.027	-0.027	0.000	0.000	0.000	0.000
292	A	1274	ILE	0	0.089	0.051	49.533	0.140	0.140	0.000	0.000	0.000	0.000
293	A	1275	GLN	0	0.054	0.022	49.175	0.090	0.090	0.000	0.000	0.000	0.000
294	A	1276	GLU	-1	-0.936	-0.967	46.303	7.109	7.109	0.000	0.000	0.000	0.000
295	A	1277	SER	0	-0.012	-0.006	44.950	0.201	0.201	0.000	0.000	0.000	0.000
296	A	1278	VAL	0	0.062	0.028	40.416	0.168	0.168	0.000	0.000	0.000	0.000
297	A	1279	THR	0	0.025	0.022	40.658	0.318	0.318	0.000	0.000	0.000	0.000
298	A	1280	PHE	0	0.006	-0.017	40.370	0.184	0.184	0.000	0.000	0.000	0.000
299	A	1281	ALA	0	0.028	0.005	39.508	0.196	0.196	0.000	0.000	0.000	0.000
300	A	1282	SER	0	-0.007	-0.013	36.460	0.354	0.354	0.000	0.000	0.000	0.000
301	A	1283	GLN	0	-0.045	-0.022	35.257	0.189	0.189	0.000	0.000	0.000	0.000
302	A	1284	VAL	0	0.005	0.007	35.188	0.247	0.247	0.000	0.000	0.000	0.000
303	A	1285	TYR	0	-0.021	-0.019	30.350	0.180	0.180	0.000	0.000	0.000	0.000
304	A	1286	ARG	1	0.987	0.980	30.625	-9.972	-9.972	0.000	0.000	0.000	0.000
305	A	1287	GLU	-1	-0.916	-0.959	29.777	10.756	10.756	0.000	0.000	0.000	0.000
306	A	1288	ILE	0	-0.056	-0.040	29.725	0.343	0.343	0.000	0.000	0.000	0.000
307	A	1289	ILE	0	-0.001	0.017	26.842	0.105	0.105	0.000	0.000	0.000	0.000
308	A	1290	CYS	0	-0.053	0.006	25.399	0.543	0.543	0.000	0.000	0.000	0.000
309	A	1291	VAL	0	0.014	0.007	21.845	-0.442	-0.442	0.000	0.000	0.000	0.000
310	A	1292	PRO	0	-0.039	0.002	23.591	0.250	0.250	0.000	0.000	0.000	0.000
311	A	1293	TYR	0	-0.007	-0.023	18.071	0.130	0.130	0.000	0.000	0.000	0.000
312	A	1294	MET	0	-0.080	-0.027	22.396	-0.725	-0.725	0.000	0.000	0.000	0.000
313	A	1295	ALA	0	0.004	-0.004	21.334	0.750	0.750	0.000	0.000	0.000	0.000
314	A	1296	LYS	1	0.825	0.903	21.420	-13.929	-13.929	0.000	0.000	0.000	0.000
315	A	1297	PHE	0	0.023	0.008	22.095	0.505	0.505	0.000	0.000	0.000	0.000
316	A	1298	VAL	0	-0.021	-0.011	21.406	-0.376	-0.376	0.000	0.000	0.000	0.000
317	A	1299	VAL	0	0.014	0.009	23.482	0.252	0.252	0.000	0.000	0.000	0.000
318	A	1300	PHE	0	0.026	0.016	20.489	-0.083	-0.083	0.000	0.000	0.000	0.000
319	A	1301	ALA	0	0.016	-0.003	25.179	-0.107	-0.107	0.000	0.000	0.000	0.000
320	A	1302	LYS	1	0.985	1.008	26.449	-10.604	-10.604	0.000	0.000	0.000	0.000
321	A	1303	SER	0	-0.020	-0.061	29.098	-0.085	-0.085	0.000	0.000	0.000	0.000
322	A	1304	HIS	0	0.027	0.006	31.029	0.084	0.084	0.000	0.000	0.000	0.000
323	A	1305	ASP	-1	-0.823	-0.938	32.895	7.921	7.921	0.000	0.000	0.000	0.000
324	A	1306	PRO	0	-0.022	0.000	36.647	0.039	0.039	0.000	0.000	0.000	0.000
325	A	1307	ILE	0	-0.023	-0.016	39.367	-0.064	-0.064	0.000	0.000	0.000	0.000
326	A	1308	GLU	-1	-0.851	-0.929	33.620	8.879	8.879	0.000	0.000	0.000	0.000
327	A	1309	ALA	0	-0.036	-0.015	32.264	0.077	0.077	0.000	0.000	0.000	0.000
328	A	1310	ARG	1	0.818	0.924	27.759	-9.814	-9.814	0.000	0.000	0.000	0.000
329	A	1311	LEU	0	0.002	-0.012	27.484	0.110	0.110	0.000	0.000	0.000	0.000
330	A	1312	ARG	1	0.900	0.954	20.211	-13.186	-13.186	0.000	0.000	0.000	0.000
331	A	1313	CYS	0	-0.040	-0.012	23.931	-0.175	-0.175	0.000	0.000	0.000	0.000
332	A	1314	PHE	0	0.017	0.004	17.256	0.472	0.472	0.000	0.000	0.000	0.000
333	A	1315	CYS	0	-0.039	-0.002	20.241	-0.528	-0.528	0.000	0.000	0.000	0.000
334	A	1316	MET	0	0.006	0.010	13.973	0.443	0.443	0.000	0.000	0.000	0.000
335	A	1317	THR	0	0.068	0.042	15.354	-0.726	-0.726	0.000	0.000	0.000	0.000
336	A	1318	ASP	-1	-0.825	-0.896	16.089	15.969	15.969	0.000	0.000	0.000	0.000
337	A	1319	ASP	-1	-0.757	-0.896	12.827	22.293	22.293	0.000	0.000	0.000	0.000
338	A	1320	LYS	1	0.842	0.918	14.200	-14.647	-14.647	0.000	0.000	0.000	0.000
339	A	1321	VAL	0	0.002	0.027	7.937	0.550	0.550	0.000	0.000	0.000	0.000
340	A	1322	ASP	-1	-0.838	-0.919	9.319	28.328	28.328	0.000	0.000	0.000	0.000
341	A	1323	LYS	1	0.706	0.842	9.296	-23.458	-23.458	0.000	0.000	0.000	0.000
342	A	1324	THR	0	0.099	0.058	11.870	-0.643	-0.643	0.000	0.000	0.000	0.000
343	A	1325	LEU	0	-0.037	-0.023	14.423	-0.931	-0.931	0.000	0.000	0.000	0.000
344	A	1326	GLU	-1	-0.790	-0.900	14.052	18.139	18.139	0.000	0.000	0.000	0.000
345	A	1327	GLN	0	-0.047	-0.004	13.329	0.930	0.930	0.000	0.000	0.000	0.000
346	A	1328	GLN	0	-0.044	-0.012	16.113	-0.724	-0.724	0.000	0.000	0.000	0.000
347	A	1329	GLU	-1	-0.827	-0.918	17.588	14.429	14.429	0.000	0.000	0.000	0.000
348	A	1330	ASN	0	-0.064	-0.037	21.410	-0.380	-0.380	0.000	0.000	0.000	0.000
349	A	1331	PHE	0	-0.070	-0.026	23.362	-0.484	-0.484	0.000	0.000	0.000	0.000
350	A	1332	ALA	0	0.020	0.019	24.981	0.117	0.117	0.000	0.000	0.000	0.000
351	A	1333	GLU	-1	-0.781	-0.853	23.338	12.331	12.331	0.000	0.000	0.000	0.000
352	A	1334	VAL	0	-0.020	-0.022	25.875	-0.341	-0.341	0.000	0.000	0.000	0.000
353	A	1335	ALA	0	-0.012	-0.008	27.476	-0.356	-0.356	0.000	0.000	0.000	0.000
354	A	1336	ARG	1	0.811	0.865	20.971	-12.360	-12.360	0.000	0.000	0.000	0.000
355	A	1337	SER	0	-0.042	-0.014	26.305	-0.264	-0.264	0.000	0.000	0.000	0.000
356	A	1338	ARG	1	0.939	0.959	26.543	-9.082	-9.082	0.000	0.000	0.000	0.000
357	A	1339	ASP	-1	-0.790	-0.879	23.771	13.127	13.127	0.000	0.000	0.000	0.000
358	A	1340	VAL	0	-0.040	-0.032	25.729	-0.538	-0.538	0.000	0.000	0.000	0.000
359	A	1341	GLU	-1	-0.801	-0.894	25.744	11.300	11.300	0.000	0.000	0.000	0.000
360	A	1342	VAL	0	-0.043	-0.009	23.004	-0.443	-0.443	0.000	0.000	0.000	0.000
361	A	1343	LEU	0	-0.038	-0.025	24.490	0.287	0.287	0.000	0.000	0.000	0.000
362	A	1344	GLU	-1	-0.789	-0.904	18.058	17.299	17.299	0.000	0.000	0.000	0.000
363	A	1345	GLY	0	-0.028	-0.014	21.373	-0.440	-0.440	0.000	0.000	0.000	0.000
364	A	1346	LYS	1	0.803	0.901	22.435	-11.817	-11.817	0.000	0.000	0.000	0.000
365	A	1347	PRO	0	0.004	-0.005	24.881	0.369	0.369	0.000	0.000	0.000	0.000
366	A	1348	ILE	0	-0.040	-0.012	24.246	-0.254	-0.254	0.000	0.000	0.000	0.000
367	A	1349	TYR	0	-0.002	0.000	27.915	0.152	0.152	0.000	0.000	0.000	0.000
368	A	1350	VAL	0	-0.021	-0.015	27.863	-0.025	-0.025	0.000	0.000	0.000	0.000
369	A	1351	ASP	-1	-0.853	-0.923	31.140	8.362	8.362	0.000	0.000	0.000	0.000
370	A	1352	CYS	0	-0.058	-0.037	34.036	0.196	0.196	0.000	0.000	0.000	0.000
371	A	1353	PHE	0	0.009	0.013	35.697	-0.249	-0.249	0.000	0.000	0.000	0.000
372	A	1354	GLY	0	0.015	-0.003	38.664	0.097	0.097	0.000	0.000	0.000	0.000
373	A	1355	ASN	0	-0.034	-0.022	40.859	-0.146	-0.146	0.000	0.000	0.000	0.000
374	A	1356	LEU	0	0.058	0.043	34.657	0.049	0.049	0.000	0.000	0.000	0.000
375	A	1357	VAL	0	-0.043	-0.023	38.102	-0.070	-0.070	0.000	0.000	0.000	0.000
376	A	1358	PRO	0	0.049	0.030	34.074	0.075	0.075	0.000	0.000	0.000	0.000
377	A	1359	LEU	0	0.012	0.010	34.637	-0.291	-0.291	0.000	0.000	0.000	0.000
378	A	1360	THR	0	-0.049	-0.030	34.602	0.283	0.283	0.000	0.000	0.000	0.000
379	A	1361	LYS	1	0.970	0.979	34.706	-9.036	-9.036	0.000	0.000	0.000	0.000
380	A	1362	SER	0	-0.004	-0.031	37.733	0.218	0.218	0.000	0.000	0.000	0.000
381	A	1363	GLY	0	0.006	0.030	39.507	-0.048	-0.048	0.000	0.000	0.000	0.000
382	A	1364	GLN	0	0.016	0.027	32.499	-0.182	-0.182	0.000	0.000	0.000	0.000
383	A	1365	HIS	0	0.033	0.007	33.414	0.007	0.007	0.000	0.000	0.000	0.000
384	A	1366	HIS	0	0.014	0.007	29.706	0.475	0.475	0.000	0.000	0.000	0.000
385	A	1367	ILE	0	-0.014	-0.013	27.137	0.007	0.007	0.000	0.000	0.000	0.000
386	A	1368	PHE	0	0.010	0.014	21.600	0.254	0.254	0.000	0.000	0.000	0.000
387	A	1369	SER	0	0.008	-0.007	22.057	-0.486	-0.486	0.000	0.000	0.000	0.000
388	A	1370	PHE	0	-0.002	0.003	19.278	0.602	0.602	0.000	0.000	0.000	0.000
389	A	1371	PHE	0	-0.018	-0.003	16.506	-0.297	-0.297	0.000	0.000	0.000	0.000
390	A	1372	ALA	0	0.038	0.018	16.548	0.457	0.457	0.000	0.000	0.000	0.000
391	A	1373	PHE	0	-0.126	-0.058	11.527	1.068	1.068	0.000	0.000	0.000	0.000
392	A	1374	LYS	1	0.989	0.999	11.352	-17.455	-17.455	0.000	0.000	0.000	0.000
393	A	1375	GLU	-1	-0.862	-0.939	12.631	18.009	18.009	0.000	0.000	0.000	0.000
394	A	1376	ASN	0	-0.091	-0.062	14.385	0.028	0.028	0.000	0.000	0.000	0.000
395	A	1377	ARG	1	0.900	0.938	17.365	-15.583	-15.583	0.000	0.000	0.000	0.000
396	A	1378	LEU	0	0.002	-0.002	19.831	-0.060	-0.060	0.000	0.000	0.000	0.000
397	A	1379	PRO	0	0.011	0.023	22.649	-0.178	-0.178	0.000	0.000	0.000	0.000
398	A	1380	LEU	0	0.007	-0.005	25.165	-0.266	-0.266	0.000	0.000	0.000	0.000
399	A	1381	PHE	0	0.038	0.027	27.350	0.001	0.001	0.000	0.000	0.000	0.000
400	A	1382	VAL	0	-0.017	-0.009	31.445	-0.187	-0.187	0.000	0.000	0.000	0.000
401	A	1383	LYS	1	0.974	0.989	34.399	-7.423	-7.423	0.000	0.000	0.000	0.000
402	A	1384	VAL	0	0.034	0.011	37.789	0.009	0.009	0.000	0.000	0.000	0.000
403	A	1385	ARG	1	0.805	0.904	40.127	-7.068	-7.068	0.000	0.000	0.000	0.000
404	A	1386	ASP	-1	-0.868	-0.915	42.974	6.291	6.291	0.000	0.000	0.000	0.000
405	A	1387	THR	0	0.031	-0.005	44.229	0.093	0.093	0.000	0.000	0.000	0.000
406	A	1388	THR	0	-0.102	-0.068	45.269	-0.013	-0.013	0.000	0.000	0.000	0.000
407	A	1389	GLN	0	-0.042	-0.019	44.948	-0.056	-0.056	0.000	0.000	0.000	0.000
408	A	1390	GLU	-1	-0.865	-0.930	41.341	7.348	7.348	0.000	0.000	0.000	0.000
409	A	1391	PRO	0	0.038	0.041	37.764	0.018	0.018	0.000	0.000	0.000	0.000
410	A	1392	CYS	0	-0.053	-0.043	37.208	0.203	0.203	0.000	0.000	0.000	0.000
411	A	1393	GLY	0	0.015	-0.002	36.925	-0.172	-0.172	0.000	0.000	0.000	0.000
412	A	1394	ARG	1	0.855	0.924	35.667	-8.108	-8.108	0.000	0.000	0.000	0.000
413	A	1395	LEU	0	0.040	0.033	29.738	-0.034	-0.034	0.000	0.000	0.000	0.000
414	A	1396	SER	0	-0.018	-0.031	33.331	-0.066	-0.066	0.000	0.000	0.000	0.000
415	A	1397	PHE	0	0.021	0.017	26.980	0.140	0.140	0.000	0.000	0.000	0.000
416	A	1398	MET	0	-0.005	-0.015	30.855	-0.190	-0.190	0.000	0.000	0.000	0.000
417	A	1399	LYS	1	0.976	0.979	30.580	-9.721	-9.721	0.000	0.000	0.000	0.000
418	A	1400	GLU	-1	-0.905	-0.963	31.867	9.154	9.154	0.000	0.000	0.000	0.000
419	A	1401	PRO	0	0.007	0.018	34.341	-0.176	-0.176	0.000	0.000	0.000	0.000
420	A	1409	HIS	0	0.028	-0.004	38.302	-0.135	-0.135	0.000	0.000	0.000	0.000
421	A	1410	GLN	0	-0.048	-0.013	36.922	-0.034	-0.034	0.000	0.000	0.000	0.000
422	A	1411	ALA	0	-0.003	0.005	34.054	0.174	0.174	0.000	0.000	0.000	0.000
423	A	1412	ILE	0	-0.050	-0.026	28.350	-0.059	-0.059	0.000	0.000	0.000	0.000
424	A	1413	CYS	0	-0.036	-0.017	29.261	0.023	0.023	0.000	0.000	0.000	0.000
425	A	1414	ASN	0	0.012	0.025	31.845	0.015	0.015	0.000	0.000	0.000	0.000
426	A	1415	LEU	0	-0.013	-0.011	28.118	0.046	0.046	0.000	0.000	0.000	0.000
427	A	1416	ASN	0	0.003	0.011	32.643	-0.174	-0.174	0.000	0.000	0.000	0.000
428	A	1417	ILE	0	0.027	0.016	30.904	0.213	0.213	0.000	0.000	0.000	0.000
429	A	1418	THR	0	0.018	0.006	33.639	-0.290	-0.290	0.000	0.000	0.000	0.000
430	A	1419	LEU	0	0.014	0.010	32.685	0.332	0.332	0.000	0.000	0.000	0.000
431	A	1420	PRO	0	0.010	0.023	30.398	-0.201	-0.201	0.000	0.000	0.000	0.000
432	A	1421	ILE	0	0.066	0.052	33.576	-0.050	-0.050	0.000	0.000	0.000	0.000
433	A	1422	TYR	0	-0.029	0.028	35.160	0.187	0.187	0.000	0.000	0.000	0.000
434	A	1423	THR	0	-0.015	0.002	36.649	-0.141	-0.141	0.000	0.000	0.000	0.000
435	A	1452	GLU	-1	-0.895	-0.961	34.092	8.537	8.537	0.000	0.000	0.000	0.000
436	A	1453	GLU	-1	-0.882	-0.959	34.261	8.178	8.178	0.000	0.000	0.000	0.000
437	A	1454	ARG	1	0.831	0.891	29.240	-9.598	-9.598	0.000	0.000	0.000	0.000
438	A	1455	LEU	0	0.003	0.002	29.025	0.384	0.384	0.000	0.000	0.000	0.000
439	A	1456	ALA	0	0.053	0.043	29.427	0.313	0.313	0.000	0.000	0.000	0.000
440	A	1457	TYR	0	0.020	0.011	27.436	0.161	0.161	0.000	0.000	0.000	0.000
441	A	1458	ILE	0	0.004	-0.005	24.446	0.329	0.329	0.000	0.000	0.000	0.000
442	A	1459	ALA	0	0.019	0.005	25.436	0.519	0.519	0.000	0.000	0.000	0.000
443	A	1460	ASP	-1	-0.864	-0.935	26.356	10.213	10.213	0.000	0.000	0.000	0.000
444	A	1461	HIS	0	-0.067	-0.024	23.438	0.222	0.222	0.000	0.000	0.000	0.000
445	A	1462	LEU	0	-0.017	0.003	21.235	0.841	0.841	0.000	0.000	0.000	0.000
446	A	1463	GLY	0	0.070	0.036	20.845	0.743	0.743	0.000	0.000	0.000	0.000
447	A	1464	PHE	0	-0.011	-0.041	18.906	-0.176	-0.176	0.000	0.000	0.000	0.000
448	A	1465	SER	0	0.010	0.024	16.797	0.282	0.282	0.000	0.000	0.000	0.000
449	A	1466	TRP	0	-0.009	0.010	18.751	0.219	0.219	0.000	0.000	0.000	0.000
450	A	1467	THR	0	-0.038	-0.021	19.511	0.104	0.104	0.000	0.000	0.000	0.000
451	A	1468	GLU	-1	-0.916	-0.971	13.768	19.625	19.625	0.000	0.000	0.000	0.000
452	A	1469	LEU	0	0.038	0.019	17.529	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	1470	ALA	0	0.036	0.012	19.716	-0.293	-0.293	0.000	0.000	0.000	0.000
454	A	1471	ARG	1	0.826	0.897	17.655	-15.919	-15.919	0.000	0.000	0.000	0.000
455	A	1472	GLU	-1	-0.891	-0.949	15.706	16.945	16.945	0.000	0.000	0.000	0.000
456	A	1473	LEU	0	-0.034	-0.003	19.230	-0.375	-0.375	0.000	0.000	0.000	0.000
457	A	1474	ASP	-1	-0.899	-0.944	22.160	11.955	11.955	0.000	0.000	0.000	0.000
458	A	1475	PHE	0	-0.038	-0.015	23.799	-0.514	-0.514	0.000	0.000	0.000	0.000
459	A	1476	THR	0	-0.012	-0.012	23.917	0.481	0.481	0.000	0.000	0.000	0.000
460	A	1477	GLU	-1	-0.759	-0.897	21.335	14.216	14.216	0.000	0.000	0.000	0.000
461	A	1478	GLU	-1	-0.985	-0.991	25.154	9.782	9.782	0.000	0.000	0.000	0.000
462	A	1479	GLN	0	0.064	0.028	27.844	0.013	0.013	0.000	0.000	0.000	0.000
463	A	1480	ILE	0	-0.005	0.016	22.263	-0.121	-0.121	0.000	0.000	0.000	0.000
464	A	1481	HIS	0	-0.027	-0.029	25.974	-0.101	-0.101	0.000	0.000	0.000	0.000
465	A	1482	GLN	0	-0.016	0.005	28.607	-0.095	-0.095	0.000	0.000	0.000	0.000
466	A	1483	ILE	0	0.062	0.036	27.595	-0.223	-0.223	0.000	0.000	0.000	0.000
467	A	1484	ARG	1	0.912	0.963	23.569	-12.412	-12.412	0.000	0.000	0.000	0.000
468	A	1485	ILE	0	-0.068	-0.036	29.785	-0.181	-0.181	0.000	0.000	0.000	0.000
469	A	1486	GLU	-1	-0.892	-0.941	33.246	8.680	8.680	0.000	0.000	0.000	0.000
470	A	1487	ASN	0	-0.043	-0.013	31.353	-0.330	-0.330	0.000	0.000	0.000	0.000
471	A	1488	PRO	0	0.044	0.023	31.566	0.399	0.399	0.000	0.000	0.000	0.000
472	A	1489	ASN	0	-0.080	-0.054	30.279	0.254	0.254	0.000	0.000	0.000	0.000
473	A	1490	SER	0	0.095	0.062	30.142	0.072	0.072	0.000	0.000	0.000	0.000
474	A	1491	LEU	0	-0.019	-0.006	23.129	0.079	0.079	0.000	0.000	0.000	0.000
475	A	1492	GLN	0	-0.007	0.009	26.866	0.195	0.195	0.000	0.000	0.000	0.000
476	A	1493	ASP	-1	-0.860	-0.936	28.950	9.224	9.224	0.000	0.000	0.000	0.000
477	A	1494	GLN	0	-0.050	-0.049	26.817	0.378	0.378	0.000	0.000	0.000	0.000
478	A	1495	SER	0	-0.061	-0.033	25.544	0.266	0.266	0.000	0.000	0.000	0.000
479	A	1496	HIS	0	0.011	-0.003	27.104	-0.136	-0.136	0.000	0.000	0.000	0.000
480	A	1497	ALA	0	-0.016	0.003	30.506	-0.125	-0.125	0.000	0.000	0.000	0.000
481	A	1498	LEU	0	-0.024	-0.006	23.815	-0.090	-0.090	0.000	0.000	0.000	0.000
482	A	1499	LEU	0	0.001	-0.004	25.518	-0.046	-0.046	0.000	0.000	0.000	0.000
483	A	1500	LYS	1	1.007	1.013	28.983	-8.410	-8.410	0.000	0.000	0.000	0.000
484	A	1501	TYR	0	-0.029	-0.025	30.590	-0.250	-0.250	0.000	0.000	0.000	0.000
485	A	1502	TRP	0	-0.086	-0.028	26.874	-0.053	-0.053	0.000	0.000	0.000	0.000
486	A	1503	LEU	0	0.017	0.009	29.958	-0.083	-0.083	0.000	0.000	0.000	0.000
487	A	1504	GLU	-1	-0.963	-0.977	32.756	8.114	8.114	0.000	0.000	0.000	0.000
488	A	1505	ARG	1	0.721	0.855	26.616	-10.726	-10.726	0.000	0.000	0.000	0.000
489	A	1506	ASP	-1	-0.827	-0.922	29.256	9.984	9.984	0.000	0.000	0.000	0.000
490	A	1507	GLY	0	0.012	0.007	32.657	-0.157	-0.157	0.000	0.000	0.000	0.000
491	A	1508	LYS	1	0.839	0.912	34.370	-8.416	-8.416	0.000	0.000	0.000	0.000
492	A	1509	HIS	0	-0.079	-0.052	31.046	0.211	0.211	0.000	0.000	0.000	0.000
493	A	1510	ALA	0	0.027	0.043	29.379	0.311	0.311	0.000	0.000	0.000	0.000
494	A	1511	THR	0	-0.018	-0.002	29.062	-0.072	-0.072	0.000	0.000	0.000	0.000
495	A	1512	ASP	-1	-0.752	-0.893	27.230	10.195	10.195	0.000	0.000	0.000	0.000
496	A	1513	THR	0	-0.010	-0.002	24.825	0.432	0.432	0.000	0.000	0.000	0.000
497	A	1514	ASN	0	-0.011	0.004	23.484	0.086	0.086	0.000	0.000	0.000	0.000
498	A	1515	LEU	0	0.067	0.036	22.243	0.560	0.560	0.000	0.000	0.000	0.000
499	A	1516	VAL	0	0.002	-0.009	21.106	0.623	0.623	0.000	0.000	0.000	0.000
500	A	1517	GLU	-1	-0.883	-0.933	19.232	13.525	13.525	0.000	0.000	0.000	0.000
501	A	1518	CYS	0	0.009	0.000	17.456	0.793	0.793	0.000	0.000	0.000	0.000
502	A	1519	LEU	0	0.012	0.002	16.673	0.940	0.940	0.000	0.000	0.000	0.000
503	A	1520	THR	0	-0.013	-0.031	14.370	0.823	0.823	0.000	0.000	0.000	0.000
504	A	1521	LYS	1	0.832	0.934	11.908	-17.918	-17.918	0.000	0.000	0.000	0.000
505	A	1522	ILE	0	-0.071	-0.032	12.013	1.634	1.634	0.000	0.000	0.000	0.000
506	A	1523	ASN	0	-0.059	-0.029	10.635	0.065	0.065	0.000	0.000	0.000	0.000
507	A	1524	ARG	1	0.784	0.867	12.719	-15.431	-15.431	0.000	0.000	0.000	0.000
508	A	1525	MET	0	0.014	0.002	14.386	-1.049	-1.049	0.000	0.000	0.000	0.000
509	A	1526	ASP	-1	-0.816	-0.896	17.267	14.390	14.390	0.000	0.000	0.000	0.000
510	A	1527	ILE	0	-0.016	-0.006	19.754	-0.726	-0.726	0.000	0.000	0.000	0.000
511	A	1528	VAL	0	-0.072	-0.017	19.280	-0.591	-0.591	0.000	0.000	0.000	0.000
512	A	1529	HIS	0	-0.073	-0.023	20.627	-0.315	-0.315	0.000	0.000	0.000	0.000

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