FMO DATABASE

FMODB ID: 6N96Z

Calculation Name: 1IHM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IHM

Chain ID: A

ChEMBL ID:

UniProt ID: Q83884

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	492
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8603772.90067
FMO2-HF: Nuclear repulsion	8417995.416488
FMO2-HF: Total energy	-185777.484182
FMO2-MP2: Total energy	-186317.423091

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:1029:ASP)

Summations of interaction energy for fragment #1(A:1029:ASP)

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.
79.022	80.596	0.006	-0.861	-0.72	0.002

Interaction energy analysis for fragmet #1(A:1029:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.948 / q_NPA : -0.981

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	1031	LEU	0	0.020	0.004	3.586	-0.343	1.262	0.007	-0.847	-0.765	0.002
4	A	1032	ALA	0	-0.016	-0.003	6.283	0.108	0.108	0.000	0.000	0.000	0.000
5	A	1033	MET	0	-0.073	-0.055	7.693	-2.824	-2.824	0.000	0.000	0.000	0.000
6	A	1034	ASP	-1	-0.900	-0.929	10.516	21.314	21.314	0.000	0.000	0.000	0.000
7	A	1035	PRO	0	-0.036	-0.012	13.202	-0.287	-0.287	0.000	0.000	0.000	0.000
8	A	1036	VAL	0	-0.027	-0.016	14.911	-0.996	-0.996	0.000	0.000	0.000	0.000
9	A	1037	ALA	0	-0.013	0.006	18.094	-0.103	-0.103	0.000	0.000	0.000	0.000
10	A	1038	GLY	0	0.081	0.028	21.582	-0.083	-0.083	0.000	0.000	0.000	0.000
11	A	1039	SER	0	0.007	-0.004	23.331	-0.177	-0.177	0.000	0.000	0.000	0.000
12	A	1040	SER	0	-0.012	-0.004	25.155	-0.372	-0.372	0.000	0.000	0.000	0.000
13	A	1041	THR	0	-0.032	-0.004	25.869	-0.149	-0.149	0.000	0.000	0.000	0.000
14	A	1042	ALA	0	0.051	0.025	28.272	-0.294	-0.294	0.000	0.000	0.000	0.000
15	A	1043	VAL	0	-0.018	0.001	30.692	-0.324	-0.324	0.000	0.000	0.000	0.000
16	A	1044	ALA	0	-0.023	-0.004	33.227	-0.250	-0.250	0.000	0.000	0.000	0.000
17	A	1045	THR	0	-0.037	-0.029	33.849	-0.135	-0.135	0.000	0.000	0.000	0.000
18	A	1046	ALA	0	0.006	0.022	33.645	-0.175	-0.175	0.000	0.000	0.000	0.000
19	A	1047	GLY	0	-0.012	-0.011	35.702	-0.057	-0.057	0.000	0.000	0.000	0.000
20	A	1048	GLN	0	0.008	-0.006	36.769	-0.055	-0.055	0.000	0.000	0.000	0.000
21	A	1049	VAL	0	0.014	0.002	30.712	0.193	0.193	0.000	0.000	0.000	0.000
22	A	1050	ASN	0	-0.059	-0.033	32.190	-0.254	-0.254	0.000	0.000	0.000	0.000
23	A	1051	PRO	0	0.027	0.028	29.312	0.276	0.276	0.000	0.000	0.000	0.000
24	A	1052	ILE	0	-0.004	-0.014	25.193	-0.253	-0.253	0.000	0.000	0.000	0.000
25	A	1053	ASP	-1	-0.815	-0.912	28.800	10.182	10.182	0.000	0.000	0.000	0.000
26	A	1054	PRO	0	0.027	0.006	26.138	0.402	0.402	0.000	0.000	0.000	0.000
27	A	1055	TRP	0	-0.051	-0.028	25.371	0.608	0.608	0.000	0.000	0.000	0.000
28	A	1056	ILE	0	-0.015	-0.017	24.369	0.162	0.162	0.000	0.000	0.000	0.000
29	A	1057	ILE	0	-0.015	-0.006	21.750	0.515	0.515	0.000	0.000	0.000	0.000
30	A	1058	ASN	0	-0.036	-0.033	17.669	1.371	1.371	0.000	0.000	0.000	0.000
31	A	1059	ASN	0	-0.030	0.010	19.835	0.646	0.646	0.000	0.000	0.000	0.000
32	A	1060	PHE	0	0.020	-0.002	14.136	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	1061	VAL	0	0.011	0.016	19.727	-0.322	-0.322	0.000	0.000	0.000	0.000
34	A	1062	GLN	0	-0.012	-0.005	21.255	0.384	0.384	0.000	0.000	0.000	0.000
35	A	1063	ALA	0	0.027	0.017	20.599	-0.381	-0.381	0.000	0.000	0.000	0.000
36	A	1064	PRO	0	0.039	0.022	22.550	-0.177	-0.177	0.000	0.000	0.000	0.000
37	A	1065	GLN	0	-0.055	-0.028	22.655	-0.360	-0.360	0.000	0.000	0.000	0.000
38	A	1066	GLY	0	0.029	0.028	21.558	0.589	0.589	0.000	0.000	0.000	0.000
39	A	1067	GLU	-1	-0.795	-0.863	21.563	11.281	11.281	0.000	0.000	0.000	0.000
40	A	1068	PHE	0	0.006	0.005	16.214	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	1069	THR	0	0.006	0.013	22.274	-0.183	-0.183	0.000	0.000	0.000	0.000
42	A	1070	ILE	0	-0.006	0.004	17.301	0.231	0.231	0.000	0.000	0.000	0.000
43	A	1071	SER	0	-0.003	-0.017	21.962	-0.080	-0.080	0.000	0.000	0.000	0.000
44	A	1072	PRO	0	0.000	-0.008	24.548	0.351	0.351	0.000	0.000	0.000	0.000
45	A	1073	ASN	0	-0.046	-0.019	26.461	-0.283	-0.283	0.000	0.000	0.000	0.000
46	A	1074	ASN	0	-0.033	-0.008	22.941	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	1075	THR	0	-0.052	-0.048	24.131	0.102	0.102	0.000	0.000	0.000	0.000
48	A	1076	PRO	0	-0.061	-0.044	20.230	0.362	0.362	0.000	0.000	0.000	0.000
49	A	1077	GLY	0	0.047	0.012	20.109	-0.110	-0.110	0.000	0.000	0.000	0.000
50	A	1078	ASP	-1	-0.811	-0.870	20.957	11.848	11.848	0.000	0.000	0.000	0.000
51	A	1079	VAL	0	0.001	-0.010	19.744	0.699	0.699	0.000	0.000	0.000	0.000
52	A	1080	LEU	0	-0.025	-0.007	16.694	-0.500	-0.500	0.000	0.000	0.000	0.000
53	A	1081	PHE	0	0.015	-0.010	14.579	-0.382	-0.382	0.000	0.000	0.000	0.000
54	A	1082	ASP	-1	-0.818	-0.883	18.864	13.981	13.981	0.000	0.000	0.000	0.000
55	A	1083	LEU	0	-0.005	0.011	16.926	-0.628	-0.628	0.000	0.000	0.000	0.000
56	A	1084	SER	0	0.043	0.009	19.247	0.477	0.477	0.000	0.000	0.000	0.000
57	A	1085	LEU	0	0.011	0.008	18.959	-0.348	-0.348	0.000	0.000	0.000	0.000
58	A	1086	GLY	0	0.041	0.006	21.174	-0.492	-0.492	0.000	0.000	0.000	0.000
59	A	1087	PRO	0	0.018	0.016	23.594	0.341	0.341	0.000	0.000	0.000	0.000
60	A	1088	HIS	0	-0.016	-0.012	23.963	-0.382	-0.382	0.000	0.000	0.000	0.000
61	A	1089	LEU	0	0.004	0.007	19.297	0.007	0.007	0.000	0.000	0.000	0.000
62	A	1090	ASN	0	-0.005	-0.006	21.946	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	1091	PRO	0	0.052	0.038	24.068	-0.357	-0.357	0.000	0.000	0.000	0.000
64	A	1092	PHE	0	0.025	0.010	25.789	-0.422	-0.422	0.000	0.000	0.000	0.000
65	A	1093	LEU	0	-0.004	0.004	23.375	-0.341	-0.341	0.000	0.000	0.000	0.000
66	A	1094	LEU	0	0.037	0.033	27.658	-0.250	-0.250	0.000	0.000	0.000	0.000
67	A	1095	HIS	0	0.018	0.013	29.576	-0.252	-0.252	0.000	0.000	0.000	0.000
68	A	1096	LEU	0	0.009	-0.001	29.421	-0.266	-0.266	0.000	0.000	0.000	0.000
69	A	1097	SER	0	-0.003	-0.030	29.881	-0.098	-0.098	0.000	0.000	0.000	0.000
70	A	1098	GLN	0	-0.033	-0.006	32.321	-0.400	-0.400	0.000	0.000	0.000	0.000
71	A	1099	MET	0	-0.018	-0.002	35.336	-0.349	-0.349	0.000	0.000	0.000	0.000
72	A	1100	TYR	0	0.001	-0.002	33.088	-0.069	-0.069	0.000	0.000	0.000	0.000
73	A	1101	ASN	0	-0.046	-0.025	34.495	0.143	0.143	0.000	0.000	0.000	0.000
74	A	1102	GLY	0	0.034	0.011	31.937	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	1103	TRP	0	-0.045	-0.013	23.207	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	1104	VAL	0	-0.008	-0.015	24.703	-0.055	-0.055	0.000	0.000	0.000	0.000
77	A	1105	GLY	0	0.015	0.014	22.081	-0.100	-0.100	0.000	0.000	0.000	0.000
78	A	1106	ASN	0	0.029	0.003	16.706	-0.334	-0.334	0.000	0.000	0.000	0.000
79	A	1107	MET	0	-0.030	-0.008	17.596	-0.726	-0.726	0.000	0.000	0.000	0.000
80	A	1108	ARG	1	0.828	0.902	12.425	-18.964	-18.964	0.000	0.000	0.000	0.000
81	A	1109	VAL	0	0.001	0.001	13.241	-1.135	-1.135	0.000	0.000	0.000	0.000
82	A	1110	ARG	1	0.815	0.898	11.430	-19.934	-19.934	0.000	0.000	0.000	0.000
83	A	1111	ILE	0	-0.018	0.004	11.314	-1.238	-1.238	0.000	0.000	0.000	0.000
84	A	1112	MET	0	-0.024	-0.013	13.216	0.676	0.676	0.000	0.000	0.000	0.000
85	A	1113	LEU	0	0.029	0.008	14.154	-0.620	-0.620	0.000	0.000	0.000	0.000
86	A	1114	ALA	0	0.003	0.016	17.228	0.195	0.195	0.000	0.000	0.000	0.000
87	A	1115	GLY	0	0.024	0.015	18.806	-0.456	-0.456	0.000	0.000	0.000	0.000
88	A	1116	ASN	0	-0.018	-0.021	19.747	-0.410	-0.410	0.000	0.000	0.000	0.000
89	A	1117	ALA	0	0.024	0.010	21.167	0.501	0.501	0.000	0.000	0.000	0.000
90	A	1118	PHE	0	-0.034	-0.017	22.566	0.086	0.086	0.000	0.000	0.000	0.000
91	A	1119	THR	0	-0.009	0.007	20.264	-0.336	-0.336	0.000	0.000	0.000	0.000
92	A	1120	ALA	0	0.020	0.009	19.028	0.766	0.766	0.000	0.000	0.000	0.000
93	A	1121	GLY	0	0.049	0.006	17.388	-0.730	-0.730	0.000	0.000	0.000	0.000
94	A	1122	LYS	1	0.831	0.907	11.346	-22.529	-22.529	0.000	0.000	0.000	0.000
95	A	1123	ILE	0	0.020	0.012	11.679	-1.341	-1.341	0.000	0.000	0.000	0.000
96	A	1124	ILE	0	-0.007	0.008	9.931	1.942	1.942	0.000	0.000	0.000	0.000
97	A	1125	VAL	0	0.029	0.011	9.686	-1.846	-1.846	0.000	0.000	0.000	0.000
98	A	1126	SER	0	0.016	-0.014	10.029	2.253	2.253	0.000	0.000	0.000	0.000
99	A	1127	CYS	0	-0.034	-0.014	10.911	-1.362	-1.362	0.000	0.000	0.000	0.000
100	A	1128	ILE	0	0.001	0.009	13.877	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	1129	PRO	0	0.023	0.008	16.435	-0.365	-0.365	0.000	0.000	0.000	0.000
102	A	1130	PRO	0	-0.001	0.003	18.681	-0.434	-0.434	0.000	0.000	0.000	0.000
103	A	1131	GLY	0	-0.015	-0.019	22.448	0.097	0.097	0.000	0.000	0.000	0.000
104	A	1132	PHE	0	-0.011	0.000	21.054	-0.235	-0.235	0.000	0.000	0.000	0.000
105	A	1133	GLY	0	0.032	0.024	23.156	-0.314	-0.314	0.000	0.000	0.000	0.000
106	A	1134	SER	0	-0.035	-0.031	23.767	0.438	0.438	0.000	0.000	0.000	0.000
107	A	1135	HIS	0	0.009	0.006	23.248	-0.516	-0.516	0.000	0.000	0.000	0.000
108	A	1136	ASN	0	0.004	-0.003	23.415	0.443	0.443	0.000	0.000	0.000	0.000
109	A	1137	LEU	0	-0.042	-0.005	17.849	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	1138	THR	0	0.025	-0.013	20.129	0.224	0.224	0.000	0.000	0.000	0.000
111	A	1139	ILE	0	0.051	0.012	16.301	0.513	0.513	0.000	0.000	0.000	0.000
112	A	1140	ALA	0	-0.004	0.003	15.148	1.026	1.026	0.000	0.000	0.000	0.000
113	A	1141	GLN	0	0.046	0.031	15.090	0.621	0.621	0.000	0.000	0.000	0.000
114	A	1142	ALA	0	0.051	0.029	14.810	0.373	0.373	0.000	0.000	0.000	0.000
115	A	1143	THR	0	-0.003	0.012	9.716	0.402	0.402	0.000	0.000	0.000	0.000
116	A	1144	LEU	0	-0.033	-0.007	10.744	1.411	1.411	0.000	0.000	0.000	0.000
117	A	1145	PHE	0	-0.020	0.011	12.618	-0.383	-0.383	0.000	0.000	0.000	0.000
118	A	1146	PRO	0	0.021	0.019	8.696	1.799	1.799	0.000	0.000	0.000	0.000
119	A	1147	HIS	0	-0.025	-0.022	7.207	0.050	0.050	0.000	0.000	0.000	0.000
120	A	1148	VAL	0	0.048	0.028	4.430	3.353	3.322	-0.001	-0.014	0.045	0.000
121	A	1149	ILE	0	-0.016	-0.008	5.686	-3.583	-3.583	0.000	0.000	0.000	0.000
122	A	1150	ALA	0	0.016	0.016	6.677	2.649	2.649	0.000	0.000	0.000	0.000
123	A	1151	ASP	-1	-0.783	-0.862	9.307	18.616	18.616	0.000	0.000	0.000	0.000
124	A	1152	VAL	0	-0.002	-0.009	12.427	-0.091	-0.091	0.000	0.000	0.000	0.000
125	A	1153	ARG	1	0.810	0.880	15.261	-18.512	-18.512	0.000	0.000	0.000	0.000
126	A	1154	THR	0	-0.056	-0.016	10.463	0.060	0.060	0.000	0.000	0.000	0.000
127	A	1155	LEU	0	0.019	0.007	13.844	-0.673	-0.673	0.000	0.000	0.000	0.000
128	A	1156	ASP	-1	-0.921	-0.952	11.594	20.294	20.294	0.000	0.000	0.000	0.000
129	A	1157	PRO	0	-0.063	-0.026	12.261	0.487	0.487	0.000	0.000	0.000	0.000
130	A	1158	ILE	0	0.049	0.019	7.224	1.498	1.498	0.000	0.000	0.000	0.000
131	A	1159	GLU	-1	-0.787	-0.870	7.942	21.194	21.194	0.000	0.000	0.000	0.000
132	A	1160	VAL	0	0.000	-0.004	7.508	2.834	2.834	0.000	0.000	0.000	0.000
133	A	1161	PRO	0	0.000	0.013	8.849	-1.938	-1.938	0.000	0.000	0.000	0.000
134	A	1162	LEU	0	-0.008	-0.015	11.905	0.396	0.396	0.000	0.000	0.000	0.000
135	A	1163	GLU	-1	-0.768	-0.903	13.534	17.761	17.761	0.000	0.000	0.000	0.000
136	A	1164	ASP	-1	-0.739	-0.867	16.295	12.247	12.247	0.000	0.000	0.000	0.000
137	A	1165	VAL	0	-0.042	-0.026	16.979	-0.499	-0.499	0.000	0.000	0.000	0.000
138	A	1166	ARG	1	0.794	0.890	19.846	-12.652	-12.652	0.000	0.000	0.000	0.000
139	A	1167	ASN	0	-0.022	-0.002	23.593	0.195	0.195	0.000	0.000	0.000	0.000
140	A	1168	VAL	0	-0.001	-0.002	26.214	-0.427	-0.427	0.000	0.000	0.000	0.000
141	A	1169	LEU	0	0.027	0.007	27.259	0.372	0.372	0.000	0.000	0.000	0.000
142	A	1170	PHE	0	0.001	-0.007	28.131	0.216	0.216	0.000	0.000	0.000	0.000
143	A	1171	HIS	1	0.840	0.923	24.124	-11.627	-11.627	0.000	0.000	0.000	0.000
144	A	1172	ASN	0	0.042	0.013	29.591	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	1173	ASN	0	-0.025	-0.033	31.302	0.575	0.575	0.000	0.000	0.000	0.000
146	A	1174	ASP	-1	-0.840	-0.926	31.351	8.648	8.648	0.000	0.000	0.000	0.000
147	A	1175	ARG	1	0.888	0.935	27.995	-9.551	-9.551	0.000	0.000	0.000	0.000
148	A	1176	ASN	0	0.008	0.024	30.241	0.083	0.083	0.000	0.000	0.000	0.000
149	A	1177	GLN	0	-0.071	-0.038	28.190	0.192	0.192	0.000	0.000	0.000	0.000
150	A	1178	GLN	0	0.007	0.016	25.023	0.528	0.528	0.000	0.000	0.000	0.000
151	A	1179	THR	0	-0.032	-0.029	21.757	-0.248	-0.248	0.000	0.000	0.000	0.000
152	A	1180	MET	0	-0.028	0.010	14.105	0.049	0.049	0.000	0.000	0.000	0.000
153	A	1181	ARG	1	0.834	0.874	18.322	-13.619	-13.619	0.000	0.000	0.000	0.000
154	A	1182	LEU	0	0.012	0.021	12.526	0.640	0.640	0.000	0.000	0.000	0.000
155	A	1183	VAL	0	-0.011	-0.005	15.367	-0.929	-0.929	0.000	0.000	0.000	0.000
156	A	1184	CYS	0	-0.064	-0.015	13.758	1.082	1.082	0.000	0.000	0.000	0.000
157	A	1185	MET	0	-0.014	-0.008	14.918	-0.787	-0.787	0.000	0.000	0.000	0.000
158	A	1186	LEU	0	0.000	0.014	15.347	1.156	1.156	0.000	0.000	0.000	0.000
159	A	1187	TYR	0	-0.032	-0.034	12.076	-0.171	-0.171	0.000	0.000	0.000	0.000
160	A	1188	THR	0	0.012	-0.006	15.733	0.170	0.170	0.000	0.000	0.000	0.000
161	A	1189	PRO	0	-0.020	-0.007	18.206	-0.156	-0.156	0.000	0.000	0.000	0.000
162	A	1190	LEU	0	0.045	0.037	19.878	0.333	0.333	0.000	0.000	0.000	0.000
163	A	1191	ARG	1	0.876	0.921	21.734	-12.566	-12.566	0.000	0.000	0.000	0.000
164	A	1192	THR	0	0.063	0.041	23.465	0.448	0.448	0.000	0.000	0.000	0.000
165	A	1193	GLY	0	-0.011	0.001	25.649	-0.297	-0.297	0.000	0.000	0.000	0.000
166	A	1194	GLY	0	-0.008	-0.004	27.620	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	1195	GLY	0	-0.018	-0.008	30.435	-0.205	-0.205	0.000	0.000	0.000	0.000
168	A	1196	THR	0	-0.051	-0.037	29.529	0.006	0.006	0.000	0.000	0.000	0.000
169	A	1197	GLY	0	0.082	0.039	30.916	-0.323	-0.323	0.000	0.000	0.000	0.000
170	A	1198	ASP	-1	-0.929	-0.965	30.079	9.835	9.835	0.000	0.000	0.000	0.000
171	A	1199	SER	0	-0.017	-0.007	30.515	0.144	0.144	0.000	0.000	0.000	0.000
172	A	1200	PHE	0	-0.028	-0.019	23.687	0.087	0.087	0.000	0.000	0.000	0.000
173	A	1201	VAL	0	0.001	-0.012	25.247	0.121	0.121	0.000	0.000	0.000	0.000
174	A	1202	VAL	0	-0.024	-0.003	18.606	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	1203	ALA	0	0.015	0.003	21.650	0.084	0.084	0.000	0.000	0.000	0.000
176	A	1204	GLY	0	0.028	0.018	18.954	0.575	0.575	0.000	0.000	0.000	0.000
177	A	1205	ARG	1	0.779	0.850	18.215	-12.871	-12.871	0.000	0.000	0.000	0.000
178	A	1206	VAL	0	0.027	0.016	16.508	1.021	1.021	0.000	0.000	0.000	0.000
179	A	1207	MET	0	-0.040	-0.026	16.955	-0.784	-0.784	0.000	0.000	0.000	0.000
180	A	1208	THR	0	0.000	-0.025	16.816	0.825	0.825	0.000	0.000	0.000	0.000
181	A	1209	CYS	0	-0.036	0.007	17.359	-0.403	-0.403	0.000	0.000	0.000	0.000
182	A	1210	PRO	0	0.024	0.015	18.663	0.578	0.578	0.000	0.000	0.000	0.000
183	A	1211	SER	0	0.009	-0.014	17.587	0.475	0.475	0.000	0.000	0.000	0.000
184	A	1212	PRO	0	-0.008	-0.023	18.508	-0.732	-0.732	0.000	0.000	0.000	0.000
185	A	1213	ASP	-1	-0.852	-0.887	18.696	14.746	14.746	0.000	0.000	0.000	0.000
186	A	1214	PHE	0	-0.062	-0.032	22.025	-0.595	-0.595	0.000	0.000	0.000	0.000
187	A	1215	ASN	0	-0.064	-0.040	23.761	-0.632	-0.632	0.000	0.000	0.000	0.000
188	A	1216	PHE	0	0.043	0.023	27.552	0.147	0.147	0.000	0.000	0.000	0.000
189	A	1217	LEU	0	-0.002	-0.007	30.451	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	1218	PHE	0	-0.017	0.008	33.289	-0.140	-0.140	0.000	0.000	0.000	0.000
191	A	1219	LEU	0	0.007	0.009	36.829	0.082	0.082	0.000	0.000	0.000	0.000
192	A	1220	VAL	0	-0.029	-0.018	38.506	-0.184	-0.184	0.000	0.000	0.000	0.000
193	A	1221	PRO	0	-0.023	-0.007	40.324	0.033	0.033	0.000	0.000	0.000	0.000
194	A	1222	PRO	0	0.049	0.006	39.857	0.054	0.054	0.000	0.000	0.000	0.000
195	A	1223	THR	0	-0.047	-0.017	38.894	-0.227	-0.227	0.000	0.000	0.000	0.000
196	A	1224	VAL	0	0.000	0.018	40.136	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	1225	GLU	-1	-0.818	-0.896	36.622	8.187	8.187	0.000	0.000	0.000	0.000
198	A	1226	GLN	0	0.049	0.010	38.451	0.048	0.048	0.000	0.000	0.000	0.000
199	A	1227	LYS	1	0.805	0.879	34.504	-8.338	-8.338	0.000	0.000	0.000	0.000
200	A	1228	THR	0	-0.020	-0.014	32.340	0.169	0.169	0.000	0.000	0.000	0.000
201	A	1229	ARG	1	0.856	0.932	33.810	-7.257	-7.257	0.000	0.000	0.000	0.000
202	A	1230	PRO	0	-0.024	-0.006	33.340	0.192	0.192	0.000	0.000	0.000	0.000
203	A	1231	PHE	0	0.019	0.008	33.766	-0.220	-0.220	0.000	0.000	0.000	0.000
204	A	1232	THR	0	-0.047	-0.034	35.456	0.212	0.212	0.000	0.000	0.000	0.000
205	A	1233	LEU	0	-0.008	0.002	38.195	-0.104	-0.104	0.000	0.000	0.000	0.000
206	A	1234	PRO	0	-0.021	0.008	40.674	0.034	0.034	0.000	0.000	0.000	0.000
207	A	1235	ASN	0	-0.008	-0.015	42.246	0.122	0.122	0.000	0.000	0.000	0.000
208	A	1236	LEU	0	-0.010	-0.009	43.795	-0.147	-0.147	0.000	0.000	0.000	0.000
209	A	1237	PRO	0	0.022	0.031	45.983	0.102	0.102	0.000	0.000	0.000	0.000
210	A	1238	LEU	0	0.045	0.018	45.640	-0.135	-0.135	0.000	0.000	0.000	0.000
211	A	1239	SER	0	-0.022	-0.031	47.972	-0.097	-0.097	0.000	0.000	0.000	0.000
212	A	1240	SER	0	-0.134	-0.068	50.317	-0.125	-0.125	0.000	0.000	0.000	0.000
213	A	1241	LEU	0	-0.035	0.008	47.017	-0.036	-0.036	0.000	0.000	0.000	0.000
214	A	1242	SER	0	-0.044	-0.070	51.568	-0.111	-0.111	0.000	0.000	0.000	0.000
215	A	1243	ASN	0	0.016	-0.018	51.761	0.159	0.159	0.000	0.000	0.000	0.000
216	A	1244	SER	0	0.014	-0.006	49.742	-0.083	-0.083	0.000	0.000	0.000	0.000
217	A	1245	ARG	1	0.777	0.872	52.006	-5.744	-5.744	0.000	0.000	0.000	0.000
218	A	1246	ALA	0	0.003	-0.010	55.215	-0.111	-0.111	0.000	0.000	0.000	0.000
219	A	1247	PRO	0	-0.012	0.008	57.075	0.084	0.084	0.000	0.000	0.000	0.000
220	A	1248	LEU	0	-0.026	-0.011	57.442	-0.097	-0.097	0.000	0.000	0.000	0.000
221	A	1249	PRO	0	0.030	0.016	55.447	0.097	0.097	0.000	0.000	0.000	0.000
222	A	1250	ILE	0	-0.037	-0.017	49.435	-0.034	-0.034	0.000	0.000	0.000	0.000
223	A	1251	SER	0	-0.071	-0.062	52.880	-0.039	-0.039	0.000	0.000	0.000	0.000
224	A	1252	SER	0	-0.017	-0.026	50.960	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	1253	MET	0	0.004	0.024	43.965	0.058	0.058	0.000	0.000	0.000	0.000
226	A	1254	GLY	0	-0.008	-0.020	47.131	-0.094	-0.094	0.000	0.000	0.000	0.000
227	A	1255	ILE	0	-0.006	0.008	42.621	0.130	0.130	0.000	0.000	0.000	0.000
228	A	1256	SER	0	-0.015	-0.009	46.304	-0.107	-0.107	0.000	0.000	0.000	0.000
229	A	1257	PRO	0	-0.010	-0.017	47.487	0.068	0.068	0.000	0.000	0.000	0.000
230	A	1258	ASP	-1	-0.852	-0.916	47.198	6.412	6.412	0.000	0.000	0.000	0.000
231	A	1259	ASN	0	-0.048	-0.026	47.678	0.071	0.071	0.000	0.000	0.000	0.000
232	A	1260	VAL	0	-0.061	-0.024	48.976	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	1261	GLN	0	0.002	0.006	44.161	0.158	0.158	0.000	0.000	0.000	0.000
234	A	1262	SER	0	-0.019	-0.009	44.134	0.162	0.162	0.000	0.000	0.000	0.000
235	A	1263	VAL	0	-0.010	-0.002	46.071	-0.160	-0.160	0.000	0.000	0.000	0.000
236	A	1264	GLN	0	0.013	-0.016	47.181	0.199	0.199	0.000	0.000	0.000	0.000
237	A	1265	PHE	0	0.025	0.026	49.424	-0.091	-0.091	0.000	0.000	0.000	0.000
238	A	1266	GLN	0	-0.002	0.003	50.239	0.105	0.105	0.000	0.000	0.000	0.000
239	A	1267	ASN	0	-0.030	-0.007	51.997	0.028	0.028	0.000	0.000	0.000	0.000
240	A	1268	GLY	0	0.036	0.002	50.011	0.064	0.064	0.000	0.000	0.000	0.000
241	A	1269	ARG	1	0.774	0.876	45.288	-6.382	-6.382	0.000	0.000	0.000	0.000
242	A	1270	CYS	0	-0.029	-0.022	43.417	-0.128	-0.128	0.000	0.000	0.000	0.000
243	A	1271	THR	0	-0.028	0.003	40.240	0.136	0.136	0.000	0.000	0.000	0.000
244	A	1272	LEU	0	-0.007	-0.010	35.715	-0.071	-0.071	0.000	0.000	0.000	0.000
245	A	1273	ASP	-1	-0.784	-0.859	36.828	8.130	8.130	0.000	0.000	0.000	0.000
246	A	1274	GLY	0	0.040	0.019	39.252	-0.070	-0.070	0.000	0.000	0.000	0.000
247	A	1275	ARG	1	0.793	0.889	39.198	-7.658	-7.658	0.000	0.000	0.000	0.000
248	A	1276	LEU	0	0.058	0.020	44.587	0.074	0.074	0.000	0.000	0.000	0.000
249	A	1277	VAL	0	0.000	-0.007	44.973	0.028	0.028	0.000	0.000	0.000	0.000
250	A	1278	GLY	0	-0.008	0.005	48.328	-0.056	-0.056	0.000	0.000	0.000	0.000
251	A	1279	THR	0	0.017	-0.003	51.433	-0.033	-0.033	0.000	0.000	0.000	0.000
252	A	1280	THR	0	-0.018	0.000	49.598	-0.101	-0.101	0.000	0.000	0.000	0.000
253	A	1281	PRO	0	0.028	0.029	52.370	0.036	0.036	0.000	0.000	0.000	0.000
254	A	1282	VAL	0	0.065	0.022	51.156	0.087	0.087	0.000	0.000	0.000	0.000
255	A	1283	SER	0	0.023	0.024	52.283	0.021	0.021	0.000	0.000	0.000	0.000
256	A	1284	LEU	0	0.095	0.033	54.990	-0.063	-0.063	0.000	0.000	0.000	0.000
257	A	1285	SER	0	-0.095	-0.044	56.883	-0.094	-0.094	0.000	0.000	0.000	0.000
258	A	1286	HIS	0	0.075	0.026	57.901	-0.073	-0.073	0.000	0.000	0.000	0.000
259	A	1287	VAL	0	-0.025	0.006	55.076	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	1288	ALA	0	-0.003	0.004	58.099	-0.071	-0.071	0.000	0.000	0.000	0.000
261	A	1289	LYS	1	0.822	0.913	60.277	-5.075	-5.075	0.000	0.000	0.000	0.000
262	A	1290	ILE	0	0.023	0.015	62.872	0.050	0.050	0.000	0.000	0.000	0.000
263	A	1291	ARG	1	0.827	0.919	65.549	-4.560	-4.560	0.000	0.000	0.000	0.000
264	A	1292	GLY	0	0.056	0.038	68.019	0.049	0.049	0.000	0.000	0.000	0.000
265	A	1293	THR	0	-0.032	-0.024	70.756	-0.062	-0.062	0.000	0.000	0.000	0.000
266	A	1294	SER	0	-0.020	0.008	74.431	0.022	0.022	0.000	0.000	0.000	0.000
267	A	1295	ASN	0	-0.019	-0.027	76.466	-0.063	-0.063	0.000	0.000	0.000	0.000
268	A	1296	GLY	0	-0.049	-0.018	78.964	-0.047	-0.047	0.000	0.000	0.000	0.000
269	A	1297	THR	0	-0.032	-0.023	78.615	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	1298	VAL	0	0.005	0.006	73.108	0.030	0.030	0.000	0.000	0.000	0.000
271	A	1299	ILE	0	-0.016	-0.011	71.490	-0.053	-0.053	0.000	0.000	0.000	0.000
272	A	1300	ASN	0	-0.022	-0.007	71.145	0.067	0.067	0.000	0.000	0.000	0.000
273	A	1301	LEU	0	-0.020	-0.016	65.067	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	1302	THR	0	-0.080	-0.049	66.750	-0.038	-0.038	0.000	0.000	0.000	0.000
275	A	1303	GLU	-1	-0.752	-0.870	60.531	5.189	5.189	0.000	0.000	0.000	0.000
276	A	1304	LEU	0	-0.016	0.001	61.974	-0.103	-0.103	0.000	0.000	0.000	0.000
277	A	1305	ASP	-1	-0.872	-0.934	62.588	4.918	4.918	0.000	0.000	0.000	0.000
278	A	1306	GLY	0	-0.061	-0.039	65.547	-0.083	-0.083	0.000	0.000	0.000	0.000
279	A	1307	THR	0	-0.007	-0.002	63.637	-0.064	-0.064	0.000	0.000	0.000	0.000
280	A	1308	PRO	0	-0.014	-0.008	66.093	0.020	0.020	0.000	0.000	0.000	0.000
281	A	1309	PHE	0	0.074	0.043	59.456	0.017	0.017	0.000	0.000	0.000	0.000
282	A	1310	HIS	1	0.812	0.908	61.429	-5.039	-5.039	0.000	0.000	0.000	0.000
283	A	1311	PRO	0	0.065	0.039	61.138	0.068	0.068	0.000	0.000	0.000	0.000
284	A	1312	PHE	0	-0.046	-0.012	58.649	0.064	0.064	0.000	0.000	0.000	0.000
285	A	1313	GLU	-1	-0.932	-0.973	57.084	5.278	5.278	0.000	0.000	0.000	0.000
286	A	1314	GLY	0	0.016	0.009	55.645	0.114	0.114	0.000	0.000	0.000	0.000
287	A	1315	PRO	0	-0.049	-0.020	54.734	-0.096	-0.096	0.000	0.000	0.000	0.000
288	A	1316	ALA	0	-0.011	-0.016	57.688	-0.103	-0.103	0.000	0.000	0.000	0.000
289	A	1317	PRO	0	0.005	0.012	58.810	0.078	0.078	0.000	0.000	0.000	0.000
290	A	1318	ILE	0	0.014	-0.004	55.657	0.065	0.065	0.000	0.000	0.000	0.000
291	A	1319	GLY	0	-0.043	-0.013	56.980	-0.067	-0.067	0.000	0.000	0.000	0.000
292	A	1320	PHE	0	0.021	0.009	58.256	-0.068	-0.068	0.000	0.000	0.000	0.000
293	A	1321	PRO	0	0.003	0.013	58.481	0.108	0.108	0.000	0.000	0.000	0.000
294	A	1322	ASP	-1	-0.724	-0.861	53.938	5.671	5.671	0.000	0.000	0.000	0.000
295	A	1323	LEU	0	-0.016	-0.004	56.449	0.090	0.090	0.000	0.000	0.000	0.000
296	A	1324	GLY	0	0.033	0.015	57.752	-0.080	-0.080	0.000	0.000	0.000	0.000
297	A	1325	GLY	0	-0.016	0.004	58.852	-0.082	-0.082	0.000	0.000	0.000	0.000
298	A	1326	CYS	0	-0.071	-0.069	60.597	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	1327	ASP	-1	-0.738	-0.792	63.304	4.547	4.547	0.000	0.000	0.000	0.000
300	A	1328	TRP	0	-0.039	-0.046	62.189	0.003	0.003	0.000	0.000	0.000	0.000
301	A	1329	HIS	0	0.053	0.023	66.396	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	1330	ILE	0	-0.030	-0.012	66.297	0.053	0.053	0.000	0.000	0.000	0.000
303	A	1331	ASN	0	-0.004	-0.007	68.820	-0.112	-0.112	0.000	0.000	0.000	0.000
304	A	1332	MET	0	0.004	0.005	69.879	0.060	0.060	0.000	0.000	0.000	0.000
305	A	1333	THR	0	-0.020	-0.003	71.785	-0.068	-0.068	0.000	0.000	0.000	0.000
306	A	1334	GLN	0	0.076	0.024	73.776	0.042	0.042	0.000	0.000	0.000	0.000
307	A	1335	PHE	0	0.030	0.021	69.906	-0.040	-0.040	0.000	0.000	0.000	0.000
308	A	1336	GLY	0	0.002	0.001	76.060	-0.036	-0.036	0.000	0.000	0.000	0.000
309	A	1337	HIS	0	-0.038	-0.019	78.994	-0.097	-0.097	0.000	0.000	0.000	0.000
310	A	1338	SER	0	-0.016	-0.003	79.321	0.036	0.036	0.000	0.000	0.000	0.000
311	A	1339	SER	0	-0.053	-0.032	78.946	-0.038	-0.038	0.000	0.000	0.000	0.000
312	A	1340	GLN	0	0.024	0.016	74.162	0.096	0.096	0.000	0.000	0.000	0.000
313	A	1341	THR	0	-0.052	-0.019	75.551	-0.055	-0.055	0.000	0.000	0.000	0.000
314	A	1342	GLN	0	-0.037	-0.037	72.526	0.059	0.059	0.000	0.000	0.000	0.000
315	A	1343	TYR	0	-0.039	-0.034	69.407	-0.025	-0.025	0.000	0.000	0.000	0.000
316	A	1344	ASP	-1	-0.834	-0.911	70.708	4.321	4.321	0.000	0.000	0.000	0.000
317	A	1345	VAL	0	-0.042	-0.012	67.570	-0.039	-0.039	0.000	0.000	0.000	0.000
318	A	1346	ASP	-1	-0.732	-0.852	67.994	4.631	4.631	0.000	0.000	0.000	0.000
319	A	1347	THR	0	-0.031	-0.026	63.146	0.005	0.005	0.000	0.000	0.000	0.000
320	A	1348	THR	0	-0.059	-0.055	65.235	0.075	0.075	0.000	0.000	0.000	0.000
321	A	1349	PRO	0	-0.028	-0.001	66.950	0.001	0.001	0.000	0.000	0.000	0.000
322	A	1350	ASP	-1	-0.886	-0.944	68.736	4.509	4.509	0.000	0.000	0.000	0.000
323	A	1351	THR	0	-0.059	-0.033	70.077	0.021	0.021	0.000	0.000	0.000	0.000
324	A	1352	PHE	0	0.001	-0.006	63.041	-0.012	-0.012	0.000	0.000	0.000	0.000
325	A	1353	VAL	0	0.024	0.011	65.445	0.079	0.079	0.000	0.000	0.000	0.000
326	A	1354	PRO	0	0.005	0.003	62.320	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	1355	HIS	0	0.011	0.044	59.644	-0.036	-0.036	0.000	0.000	0.000	0.000
328	A	1356	LEU	0	0.002	-0.015	62.442	0.012	0.012	0.000	0.000	0.000	0.000
329	A	1357	GLY	0	0.009	0.015	65.052	-0.077	-0.077	0.000	0.000	0.000	0.000
330	A	1358	SER	0	-0.045	-0.018	66.666	-0.099	-0.099	0.000	0.000	0.000	0.000
331	A	1359	ILE	0	-0.026	-0.006	66.889	0.045	0.045	0.000	0.000	0.000	0.000
332	A	1360	GLN	0	0.037	0.014	69.977	-0.088	-0.088	0.000	0.000	0.000	0.000
333	A	1361	ALA	0	0.012	0.022	72.709	0.042	0.042	0.000	0.000	0.000	0.000
334	A	1362	ASN	0	0.000	-0.006	74.587	-0.064	-0.064	0.000	0.000	0.000	0.000
335	A	1363	GLY	0	0.024	0.016	76.502	-0.050	-0.050	0.000	0.000	0.000	0.000
336	A	1364	ILE	0	-0.031	0.005	74.757	-0.029	-0.029	0.000	0.000	0.000	0.000
337	A	1365	GLY	0	0.049	0.020	78.870	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	1366	SER	0	0.041	0.013	79.449	0.037	0.037	0.000	0.000	0.000	0.000
339	A	1367	GLY	0	-0.011	0.008	78.884	-0.028	-0.028	0.000	0.000	0.000	0.000
340	A	1368	ASN	0	-0.057	-0.037	73.705	0.091	0.091	0.000	0.000	0.000	0.000
341	A	1369	TYR	0	-0.023	-0.015	73.331	-0.027	-0.027	0.000	0.000	0.000	0.000
342	A	1370	VAL	0	0.034	0.005	67.596	0.061	0.061	0.000	0.000	0.000	0.000
343	A	1371	GLY	0	0.017	0.000	68.133	-0.069	-0.069	0.000	0.000	0.000	0.000
344	A	1372	VAL	0	-0.011	-0.008	63.503	0.078	0.078	0.000	0.000	0.000	0.000
345	A	1373	LEU	0	0.028	0.024	60.847	-0.068	-0.068	0.000	0.000	0.000	0.000
346	A	1374	SER	0	-0.073	-0.054	64.112	0.015	0.015	0.000	0.000	0.000	0.000
347	A	1375	TRP	0	-0.062	-0.008	66.334	-0.043	-0.043	0.000	0.000	0.000	0.000
348	A	1376	ILE	0	0.000	0.002	61.790	0.020	0.020	0.000	0.000	0.000	0.000
349	A	1377	SER	0	0.002	-0.012	65.900	-0.071	-0.071	0.000	0.000	0.000	0.000
350	A	1378	PRO	0	0.007	-0.008	65.701	0.070	0.070	0.000	0.000	0.000	0.000
351	A	1379	PRO	0	-0.030	-0.001	63.675	-0.064	-0.064	0.000	0.000	0.000	0.000
352	A	1380	SER	0	-0.019	-0.054	66.780	-0.026	-0.026	0.000	0.000	0.000	0.000
353	A	1381	HIS	0	-0.016	-0.008	69.471	-0.032	-0.032	0.000	0.000	0.000	0.000
354	A	1382	PRO	0	-0.040	-0.010	65.564	-0.021	-0.021	0.000	0.000	0.000	0.000
355	A	1383	SER	0	-0.030	-0.016	68.062	0.026	0.026	0.000	0.000	0.000	0.000
356	A	1384	GLY	0	-0.012	0.009	69.954	-0.044	-0.044	0.000	0.000	0.000	0.000
357	A	1385	SER	0	-0.050	-0.026	64.641	0.030	0.030	0.000	0.000	0.000	0.000
358	A	1386	GLN	0	-0.021	-0.018	60.468	-0.061	-0.061	0.000	0.000	0.000	0.000
359	A	1387	VAL	0	-0.001	0.004	60.294	0.035	0.035	0.000	0.000	0.000	0.000
360	A	1388	ASP	-1	-0.862	-0.931	55.897	5.635	5.635	0.000	0.000	0.000	0.000
361	A	1389	LEU	0	0.013	-0.002	56.149	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	1390	TRP	0	0.039	0.011	48.946	0.108	0.108	0.000	0.000	0.000	0.000
363	A	1391	LYS	1	0.843	0.926	52.733	-5.360	-5.360	0.000	0.000	0.000	0.000
364	A	1392	ILE	0	0.007	0.023	53.451	-0.010	-0.010	0.000	0.000	0.000	0.000
365	A	1393	PRO	0	-0.007	0.003	55.901	-0.032	-0.032	0.000	0.000	0.000	0.000
366	A	1394	ASN	0	0.017	0.001	58.703	0.145	0.145	0.000	0.000	0.000	0.000
367	A	1395	TYR	0	-0.006	-0.016	56.678	-0.041	-0.041	0.000	0.000	0.000	0.000
368	A	1396	GLY	0	0.033	0.016	60.716	0.033	0.033	0.000	0.000	0.000	0.000
369	A	1397	SER	0	0.026	0.011	61.364	0.017	0.017	0.000	0.000	0.000	0.000
370	A	1398	SER	0	0.020	-0.002	62.369	-0.093	-0.093	0.000	0.000	0.000	0.000
371	A	1399	ILE	0	-0.025	-0.026	60.852	0.049	0.049	0.000	0.000	0.000	0.000
372	A	1400	THR	0	-0.053	-0.020	61.599	0.019	0.019	0.000	0.000	0.000	0.000
373	A	1401	GLU	-1	-0.841	-0.938	60.815	5.103	5.103	0.000	0.000	0.000	0.000
374	A	1402	ALA	0	0.003	0.005	55.781	0.057	0.057	0.000	0.000	0.000	0.000
375	A	1403	THR	0	0.001	0.006	56.715	0.018	0.018	0.000	0.000	0.000	0.000
376	A	1404	HIS	0	-0.049	-0.026	49.406	0.161	0.161	0.000	0.000	0.000	0.000
377	A	1405	LEU	0	-0.017	-0.013	52.039	0.010	0.010	0.000	0.000	0.000	0.000
378	A	1406	ALA	0	-0.020	-0.014	48.147	0.115	0.115	0.000	0.000	0.000	0.000
379	A	1407	PRO	0	0.034	0.018	44.550	-0.079	-0.079	0.000	0.000	0.000	0.000
380	A	1408	SER	0	-0.002	-0.006	45.991	0.057	0.057	0.000	0.000	0.000	0.000
381	A	1409	VAL	0	-0.006	0.010	42.167	0.134	0.134	0.000	0.000	0.000	0.000
382	A	1410	TYR	0	0.019	-0.005	37.795	-0.106	-0.106	0.000	0.000	0.000	0.000
383	A	1411	PRO	0	0.020	0.022	37.941	0.115	0.115	0.000	0.000	0.000	0.000
384	A	1412	PRO	0	-0.020	-0.010	34.006	0.036	0.036	0.000	0.000	0.000	0.000
385	A	1413	GLY	0	0.057	0.038	32.263	0.265	0.265	0.000	0.000	0.000	0.000
386	A	1414	PHE	0	-0.023	-0.025	26.833	-0.322	-0.322	0.000	0.000	0.000	0.000
387	A	1415	GLY	0	0.019	0.013	32.505	0.010	0.010	0.000	0.000	0.000	0.000
388	A	1416	GLU	-1	-0.770	-0.824	32.890	8.730	8.730	0.000	0.000	0.000	0.000
389	A	1417	VAL	0	0.004	-0.011	36.929	-0.134	-0.134	0.000	0.000	0.000	0.000
390	A	1418	LEU	0	0.005	0.003	40.171	0.105	0.105	0.000	0.000	0.000	0.000
391	A	1419	VAL	0	-0.036	-0.020	40.532	-0.104	-0.104	0.000	0.000	0.000	0.000
392	A	1420	PHE	0	-0.023	-0.011	43.148	-0.018	-0.018	0.000	0.000	0.000	0.000
393	A	1421	PHE	0	0.030	0.010	43.260	-0.008	-0.008	0.000	0.000	0.000	0.000
394	A	1422	MET	0	0.017	0.013	48.725	-0.095	-0.095	0.000	0.000	0.000	0.000
395	A	1423	SER	0	0.046	0.050	52.284	0.004	0.004	0.000	0.000	0.000	0.000
396	A	1424	LYS	1	0.917	0.952	55.796	-5.293	-5.293	0.000	0.000	0.000	0.000
397	A	1425	MET	0	0.026	0.029	59.008	0.007	0.007	0.000	0.000	0.000	0.000
398	A	1426	PRO	0	-0.002	0.001	61.272	-0.028	-0.028	0.000	0.000	0.000	0.000
399	A	1427	GLY	0	0.114	0.033	65.147	-0.010	-0.010	0.000	0.000	0.000	0.000
400	A	1428	PRO	0	-0.045	0.011	66.882	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	1429	GLY	0	0.019	-0.004	65.310	0.002	0.002	0.000	0.000	0.000	0.000
402	A	1430	ALA	0	-0.042	-0.011	61.294	0.012	0.012	0.000	0.000	0.000	0.000
403	A	1431	TYR	0	0.000	-0.004	59.976	0.111	0.111	0.000	0.000	0.000	0.000
404	A	1432	ASN	0	-0.012	-0.022	54.035	-0.084	-0.084	0.000	0.000	0.000	0.000
405	A	1433	LEU	0	0.037	0.030	55.020	0.064	0.064	0.000	0.000	0.000	0.000
406	A	1434	PRO	0	0.005	0.008	50.636	0.047	0.047	0.000	0.000	0.000	0.000
407	A	1435	CYS	0	-0.063	-0.013	49.451	-0.070	-0.070	0.000	0.000	0.000	0.000
408	A	1436	LEU	0	0.042	0.011	44.411	0.067	0.067	0.000	0.000	0.000	0.000
409	A	1437	LEU	0	0.030	0.016	42.008	0.159	0.159	0.000	0.000	0.000	0.000
410	A	1438	PRO	0	0.040	0.038	45.671	-0.142	-0.142	0.000	0.000	0.000	0.000
411	A	1439	GLN	0	-0.015	-0.006	48.120	0.070	0.070	0.000	0.000	0.000	0.000
412	A	1440	GLU	-1	-0.743	-0.856	49.409	5.978	5.978	0.000	0.000	0.000	0.000
413	A	1441	TYR	0	0.026	-0.006	42.417	0.137	0.137	0.000	0.000	0.000	0.000
414	A	1442	ILE	0	-0.020	0.004	45.180	0.113	0.113	0.000	0.000	0.000	0.000
415	A	1443	SER	0	-0.049	-0.044	46.996	0.016	0.016	0.000	0.000	0.000	0.000
416	A	1444	HIS	0	-0.055	-0.028	41.895	-0.139	-0.139	0.000	0.000	0.000	0.000
417	A	1445	LEU	0	0.012	-0.001	40.254	0.070	0.070	0.000	0.000	0.000	0.000
418	A	1446	ALA	0	-0.010	0.003	43.454	0.068	0.068	0.000	0.000	0.000	0.000
419	A	1447	SER	0	-0.065	-0.009	45.999	-0.056	-0.056	0.000	0.000	0.000	0.000
420	A	1448	GLU	-1	-0.832	-0.917	40.846	7.320	7.320	0.000	0.000	0.000	0.000
421	A	1449	GLN	0	-0.036	-0.011	40.670	0.221	0.221	0.000	0.000	0.000	0.000
422	A	1450	ALA	0	-0.031	-0.005	35.990	0.068	0.068	0.000	0.000	0.000	0.000
423	A	1451	PRO	0	-0.060	-0.021	33.566	-0.013	-0.013	0.000	0.000	0.000	0.000
424	A	1452	THR	0	0.008	-0.019	33.201	0.294	0.294	0.000	0.000	0.000	0.000
425	A	1453	VAL	0	-0.044	-0.014	26.875	0.166	0.166	0.000	0.000	0.000	0.000
426	A	1454	GLY	0	0.000	0.004	26.852	0.056	0.056	0.000	0.000	0.000	0.000
427	A	1455	GLU	-1	-0.842	-0.910	26.738	10.412	10.412	0.000	0.000	0.000	0.000
428	A	1456	ALA	0	0.003	0.001	29.423	-0.366	-0.366	0.000	0.000	0.000	0.000
429	A	1457	ALA	0	0.004	0.013	29.882	0.327	0.327	0.000	0.000	0.000	0.000
430	A	1458	LEU	0	-0.013	0.000	28.238	-0.292	-0.292	0.000	0.000	0.000	0.000
431	A	1459	LEU	0	-0.001	-0.009	31.461	-0.071	-0.071	0.000	0.000	0.000	0.000
432	A	1460	HIS	0	-0.031	-0.025	30.460	-0.035	-0.035	0.000	0.000	0.000	0.000
433	A	1461	TYR	0	-0.047	-0.030	35.437	-0.151	-0.151	0.000	0.000	0.000	0.000
434	A	1462	VAL	0	0.005	-0.010	37.150	0.050	0.050	0.000	0.000	0.000	0.000
435	A	1463	ASP	-1	-0.795	-0.888	39.852	6.602	6.602	0.000	0.000	0.000	0.000
436	A	1464	PRO	0	-0.040	-0.011	42.380	0.125	0.125	0.000	0.000	0.000	0.000
437	A	1465	ASP	-1	-0.928	-0.958	44.266	6.308	6.308	0.000	0.000	0.000	0.000
438	A	1466	THR	0	-0.115	-0.097	43.004	0.058	0.058	0.000	0.000	0.000	0.000
439	A	1467	GLY	0	0.010	0.017	39.769	0.141	0.141	0.000	0.000	0.000	0.000
440	A	1468	ARG	1	0.920	0.970	38.091	-7.097	-7.097	0.000	0.000	0.000	0.000
441	A	1469	ASN	0	0.014	-0.003	33.251	-0.262	-0.262	0.000	0.000	0.000	0.000
442	A	1470	LEU	0	-0.062	-0.033	37.406	-0.044	-0.044	0.000	0.000	0.000	0.000
443	A	1471	GLY	0	0.005	-0.002	37.428	-0.087	-0.087	0.000	0.000	0.000	0.000
444	A	1472	GLU	-1	-0.764	-0.838	30.338	9.841	9.841	0.000	0.000	0.000	0.000
445	A	1473	PHE	0	0.023	0.006	34.638	-0.144	-0.144	0.000	0.000	0.000	0.000
446	A	1474	LYS	1	0.768	0.879	30.085	-9.315	-9.315	0.000	0.000	0.000	0.000
447	A	1475	ALA	0	0.031	0.018	34.281	-0.280	-0.280	0.000	0.000	0.000	0.000
448	A	1476	TYR	0	-0.019	-0.042	32.429	0.407	0.407	0.000	0.000	0.000	0.000
449	A	1477	PRO	0	0.060	0.013	34.046	-0.230	-0.230	0.000	0.000	0.000	0.000
450	A	1478	ASP	-1	-0.907	-0.957	36.664	7.632	7.632	0.000	0.000	0.000	0.000
451	A	1479	GLY	0	-0.014	0.003	39.637	-0.195	-0.195	0.000	0.000	0.000	0.000
452	A	1480	PHE	0	-0.065	-0.036	38.282	-0.189	-0.189	0.000	0.000	0.000	0.000
453	A	1481	LEU	0	0.027	0.017	38.510	0.227	0.227	0.000	0.000	0.000	0.000
454	A	1482	THR	0	-0.054	-0.051	35.633	-0.142	-0.142	0.000	0.000	0.000	0.000
455	A	1483	CYS	0	-0.020	-0.010	36.545	0.054	0.054	0.000	0.000	0.000	0.000
456	A	1484	VAL	0	0.069	0.055	33.869	-0.099	-0.099	0.000	0.000	0.000	0.000
457	A	1485	PRO	0	0.023	0.016	37.119	0.008	0.008	0.000	0.000	0.000	0.000
458	A	1486	ASN	0	-0.058	-0.058	39.202	0.164	0.164	0.000	0.000	0.000	0.000
459	A	1487	GLY	0	0.031	0.011	40.234	0.014	0.014	0.000	0.000	0.000	0.000
460	A	1488	ALA	0	0.030	0.011	43.003	-0.053	-0.053	0.000	0.000	0.000	0.000
461	A	1489	SER	0	-0.051	-0.015	46.142	-0.059	-0.059	0.000	0.000	0.000	0.000
462	A	1490	SER	0	-0.101	-0.062	43.782	-0.013	-0.013	0.000	0.000	0.000	0.000
463	A	1491	GLY	0	0.073	0.033	42.773	0.030	0.030	0.000	0.000	0.000	0.000
464	A	1492	PRO	0	0.022	-0.002	42.323	-0.055	-0.055	0.000	0.000	0.000	0.000
465	A	1493	GLN	0	0.038	0.010	44.232	0.018	0.018	0.000	0.000	0.000	0.000
466	A	1494	GLN	0	-0.011	0.014	45.462	0.021	0.021	0.000	0.000	0.000	0.000
467	A	1495	LEU	0	-0.003	0.011	41.641	0.034	0.034	0.000	0.000	0.000	0.000
468	A	1496	PRO	0	0.024	0.024	45.375	-0.119	-0.119	0.000	0.000	0.000	0.000
469	A	1497	ILE	0	0.014	0.007	46.839	0.124	0.124	0.000	0.000	0.000	0.000
470	A	1498	ASN	0	0.042	0.022	47.891	-0.103	-0.103	0.000	0.000	0.000	0.000
471	A	1499	GLY	0	0.006	0.013	44.063	0.031	0.031	0.000	0.000	0.000	0.000
472	A	1500	VAL	0	0.014	0.003	41.517	-0.127	-0.127	0.000	0.000	0.000	0.000
473	A	1501	PHE	0	-0.019	-0.016	38.745	0.139	0.139	0.000	0.000	0.000	0.000
474	A	1502	VAL	0	0.012	0.021	34.879	-0.037	-0.037	0.000	0.000	0.000	0.000
475	A	1503	PHE	0	0.006	-0.014	30.199	0.121	0.121	0.000	0.000	0.000	0.000
476	A	1504	VAL	0	-0.059	-0.012	28.786	0.003	0.003	0.000	0.000	0.000	0.000
477	A	1505	SER	0	0.005	-0.031	26.169	0.234	0.234	0.000	0.000	0.000	0.000
478	A	1506	TRP	0	0.001	0.000	26.701	-0.307	-0.307	0.000	0.000	0.000	0.000
479	A	1507	VAL	0	-0.030	-0.020	25.382	0.514	0.514	0.000	0.000	0.000	0.000
480	A	1508	SER	0	0.015	-0.009	24.091	-0.229	-0.229	0.000	0.000	0.000	0.000
481	A	1509	ARG	1	0.901	0.940	26.106	-9.342	-9.342	0.000	0.000	0.000	0.000
482	A	1510	PHE	0	-0.010	-0.009	25.679	-0.354	-0.354	0.000	0.000	0.000	0.000
483	A	1511	TYR	0	-0.043	-0.030	25.398	0.365	0.365	0.000	0.000	0.000	0.000
484	A	1512	GLN	0	0.060	0.047	26.905	-0.279	-0.279	0.000	0.000	0.000	0.000
485	A	1513	LEU	0	-0.013	-0.002	28.929	0.135	0.135	0.000	0.000	0.000	0.000
486	A	1514	LYS	1	0.821	0.897	27.984	-10.096	-10.096	0.000	0.000	0.000	0.000
487	A	1515	PRO	0	-0.010	0.004	32.613	-0.146	-0.146	0.000	0.000	0.000	0.000
488	A	1516	VAL	0	0.004	0.004	36.205	-0.037	-0.037	0.000	0.000	0.000	0.000
489	A	1517	GLY	0	0.024	0.023	38.990	-0.144	-0.144	0.000	0.000	0.000	0.000
490	A	1518	THR	0	-0.051	-0.029	41.221	0.146	0.146	0.000	0.000	0.000	0.000
491	A	1519	ALA	0	0.038	0.031	42.656	-0.186	-0.186	0.000	0.000	0.000	0.000
492	A	1520	SER	0	-0.032	-0.014	44.432	-0.036	-0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1029:ASP)