FMO DATABASE

FMODB ID: 2J62R

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	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	492
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8600248.301345
FMO2-HF: Nuclear repulsion	8414472.272354
FMO2-HF: Total energy	-185776.028991
FMO2-MP2: Total energy	-186316.09598

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.
78.416	80.001	0.009	-0.839	-0.755	0.003

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 : -0.963 / q_NPA : -0.982

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	0.023	0.005	3.556	-0.116	1.483	0.010	-0.823	-0.786	0.003
4	A	1032	ALA	0	-0.014	0.002	6.241	-0.279	-0.279	0.000	0.000	0.000	0.000
5	A	1033	MET	0	-0.076	-0.057	7.666	-2.694	-2.694	0.000	0.000	0.000	0.000
6	A	1034	ASP	-1	-0.891	-0.924	10.466	21.018	21.018	0.000	0.000	0.000	0.000
7	A	1035	PRO	0	-0.043	-0.020	13.107	-0.379	-0.379	0.000	0.000	0.000	0.000
8	A	1036	VAL	0	-0.028	-0.008	14.959	-1.005	-1.005	0.000	0.000	0.000	0.000
9	A	1037	ALA	0	-0.012	-0.001	17.984	-0.117	-0.117	0.000	0.000	0.000	0.000
10	A	1038	GLY	0	0.076	0.033	21.374	0.017	0.017	0.000	0.000	0.000	0.000
11	A	1039	SER	0	0.010	-0.013	23.386	-0.193	-0.193	0.000	0.000	0.000	0.000
12	A	1040	SER	0	-0.032	-0.019	25.125	-0.309	-0.309	0.000	0.000	0.000	0.000
13	A	1041	THR	0	-0.023	0.008	26.014	-0.135	-0.135	0.000	0.000	0.000	0.000
14	A	1042	ALA	0	0.022	0.010	28.379	-0.313	-0.313	0.000	0.000	0.000	0.000
15	A	1043	VAL	0	0.009	0.017	30.659	-0.252	-0.252	0.000	0.000	0.000	0.000
16	A	1044	ALA	0	-0.035	-0.016	33.109	-0.235	-0.235	0.000	0.000	0.000	0.000
17	A	1045	THR	0	-0.019	-0.026	33.817	-0.105	-0.105	0.000	0.000	0.000	0.000
18	A	1046	ALA	0	-0.003	0.034	33.763	-0.170	-0.170	0.000	0.000	0.000	0.000
19	A	1047	GLY	0	-0.003	-0.010	35.841	-0.096	-0.096	0.000	0.000	0.000	0.000
20	A	1048	GLN	0	0.007	-0.003	36.702	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	1049	VAL	0	0.017	0.008	30.659	0.184	0.184	0.000	0.000	0.000	0.000
22	A	1050	ASN	0	-0.056	-0.040	32.406	-0.195	-0.195	0.000	0.000	0.000	0.000
23	A	1051	PRO	0	0.026	0.029	29.589	0.299	0.299	0.000	0.000	0.000	0.000
24	A	1052	ILE	0	-0.010	-0.013	24.966	-0.243	-0.243	0.000	0.000	0.000	0.000
25	A	1053	ASP	-1	-0.808	-0.910	29.073	10.043	10.043	0.000	0.000	0.000	0.000
26	A	1054	PRO	0	0.017	-0.007	26.232	0.375	0.375	0.000	0.000	0.000	0.000
27	A	1055	TRP	0	-0.033	-0.016	25.461	0.577	0.577	0.000	0.000	0.000	0.000
28	A	1056	ILE	0	-0.048	-0.030	24.618	0.291	0.291	0.000	0.000	0.000	0.000
29	A	1057	ILE	0	-0.030	-0.016	21.681	0.493	0.493	0.000	0.000	0.000	0.000
30	A	1058	ASN	0	-0.024	-0.020	17.877	1.307	1.307	0.000	0.000	0.000	0.000
31	A	1059	ASN	0	-0.009	0.025	20.174	0.670	0.670	0.000	0.000	0.000	0.000
32	A	1060	PHE	0	0.024	0.000	14.417	0.122	0.122	0.000	0.000	0.000	0.000
33	A	1061	VAL	0	0.007	0.009	19.920	-0.305	-0.305	0.000	0.000	0.000	0.000
34	A	1062	GLN	0	0.002	0.002	20.988	0.459	0.459	0.000	0.000	0.000	0.000
35	A	1063	ALA	0	0.011	0.008	20.537	-0.453	-0.453	0.000	0.000	0.000	0.000
36	A	1064	PRO	0	0.055	0.026	22.515	-0.142	-0.142	0.000	0.000	0.000	0.000
37	A	1065	GLN	0	-0.045	-0.019	22.601	-0.324	-0.324	0.000	0.000	0.000	0.000
38	A	1066	GLY	0	0.010	0.017	21.255	0.578	0.578	0.000	0.000	0.000	0.000
39	A	1067	GLU	-1	-0.785	-0.863	21.723	11.269	11.269	0.000	0.000	0.000	0.000
40	A	1068	PHE	0	0.013	0.007	16.176	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	1069	THR	0	0.005	0.008	22.198	-0.102	-0.102	0.000	0.000	0.000	0.000
42	A	1070	ILE	0	-0.009	0.011	17.322	0.109	0.109	0.000	0.000	0.000	0.000
43	A	1071	SER	0	0.023	-0.005	21.946	-0.073	-0.073	0.000	0.000	0.000	0.000
44	A	1072	PRO	0	0.009	0.001	24.493	0.326	0.326	0.000	0.000	0.000	0.000
45	A	1073	ASN	0	-0.048	-0.020	26.122	-0.276	-0.276	0.000	0.000	0.000	0.000
46	A	1074	ASN	0	-0.047	-0.019	22.784	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	1075	THR	0	-0.069	-0.037	24.056	0.016	0.016	0.000	0.000	0.000	0.000
48	A	1076	PRO	0	-0.050	-0.036	19.855	0.269	0.269	0.000	0.000	0.000	0.000
49	A	1077	GLY	0	0.029	0.004	19.414	-0.376	-0.376	0.000	0.000	0.000	0.000
50	A	1078	ASP	-1	-0.800	-0.878	20.525	11.893	11.893	0.000	0.000	0.000	0.000
51	A	1079	VAL	0	-0.025	-0.027	19.547	0.751	0.751	0.000	0.000	0.000	0.000
52	A	1080	LEU	0	-0.033	-0.017	16.803	-0.505	-0.505	0.000	0.000	0.000	0.000
53	A	1081	PHE	0	0.032	-0.007	14.703	-0.386	-0.386	0.000	0.000	0.000	0.000
54	A	1082	ASP	-1	-0.793	-0.862	18.605	14.157	14.157	0.000	0.000	0.000	0.000
55	A	1083	LEU	0	-0.033	-0.002	17.267	-0.631	-0.631	0.000	0.000	0.000	0.000
56	A	1084	SER	0	0.054	0.017	19.316	0.234	0.234	0.000	0.000	0.000	0.000
57	A	1085	LEU	0	-0.014	-0.009	18.677	-0.401	-0.401	0.000	0.000	0.000	0.000
58	A	1086	GLY	0	0.060	0.016	20.880	-0.510	-0.510	0.000	0.000	0.000	0.000
59	A	1087	PRO	0	0.028	0.012	23.349	0.343	0.343	0.000	0.000	0.000	0.000
60	A	1088	HIS	0	-0.034	-0.010	23.712	-0.411	-0.411	0.000	0.000	0.000	0.000
61	A	1089	LEU	0	0.001	0.001	19.248	0.037	0.037	0.000	0.000	0.000	0.000
62	A	1090	ASN	0	0.006	-0.008	21.952	-0.088	-0.088	0.000	0.000	0.000	0.000
63	A	1091	PRO	0	0.078	0.048	24.016	-0.338	-0.338	0.000	0.000	0.000	0.000
64	A	1092	PHE	0	0.023	0.014	26.032	-0.388	-0.388	0.000	0.000	0.000	0.000
65	A	1093	LEU	0	-0.002	0.002	23.271	-0.353	-0.353	0.000	0.000	0.000	0.000
66	A	1094	LEU	0	0.022	0.016	27.546	-0.298	-0.298	0.000	0.000	0.000	0.000
67	A	1095	HIS	0	0.008	-0.005	29.289	-0.239	-0.239	0.000	0.000	0.000	0.000
68	A	1096	LEU	0	-0.003	-0.007	29.443	-0.277	-0.277	0.000	0.000	0.000	0.000
69	A	1097	SER	0	0.002	-0.014	29.788	-0.088	-0.088	0.000	0.000	0.000	0.000
70	A	1098	GLN	0	-0.057	-0.021	32.005	-0.383	-0.383	0.000	0.000	0.000	0.000
71	A	1099	MET	0	-0.019	0.001	34.908	-0.350	-0.350	0.000	0.000	0.000	0.000
72	A	1100	TYR	0	0.010	0.007	32.834	-0.206	-0.206	0.000	0.000	0.000	0.000
73	A	1101	ASN	0	-0.049	-0.036	34.652	0.120	0.120	0.000	0.000	0.000	0.000
74	A	1102	GLY	0	0.027	0.009	31.848	0.011	0.011	0.000	0.000	0.000	0.000
75	A	1103	TRP	0	-0.039	-0.019	22.932	0.024	0.024	0.000	0.000	0.000	0.000
76	A	1104	VAL	0	0.002	-0.002	24.587	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	1105	GLY	0	0.023	0.012	22.277	-0.177	-0.177	0.000	0.000	0.000	0.000
78	A	1106	ASN	0	0.026	0.025	16.806	-0.155	-0.155	0.000	0.000	0.000	0.000
79	A	1107	MET	0	-0.033	-0.009	17.353	-0.598	-0.598	0.000	0.000	0.000	0.000
80	A	1108	ARG	1	0.845	0.916	12.589	-18.713	-18.713	0.000	0.000	0.000	0.000
81	A	1109	VAL	0	0.003	-0.001	13.037	-1.140	-1.140	0.000	0.000	0.000	0.000
82	A	1110	ARG	1	0.859	0.915	12.017	-19.375	-19.375	0.000	0.000	0.000	0.000
83	A	1111	ILE	0	-0.037	-0.008	11.434	-1.400	-1.400	0.000	0.000	0.000	0.000
84	A	1112	MET	0	0.001	0.000	13.163	0.855	0.855	0.000	0.000	0.000	0.000
85	A	1113	LEU	0	0.031	0.009	13.990	-0.717	-0.717	0.000	0.000	0.000	0.000
86	A	1114	ALA	0	0.013	0.022	17.056	0.193	0.193	0.000	0.000	0.000	0.000
87	A	1115	GLY	0	0.020	0.015	19.186	-0.592	-0.592	0.000	0.000	0.000	0.000
88	A	1116	ASN	0	-0.013	-0.014	20.398	-0.240	-0.240	0.000	0.000	0.000	0.000
89	A	1117	ALA	0	0.013	0.000	20.886	0.661	0.661	0.000	0.000	0.000	0.000
90	A	1118	PHE	0	-0.049	-0.033	22.507	0.054	0.054	0.000	0.000	0.000	0.000
91	A	1119	THR	0	0.026	0.025	20.089	-0.372	-0.372	0.000	0.000	0.000	0.000
92	A	1120	ALA	0	0.015	0.020	18.905	0.779	0.779	0.000	0.000	0.000	0.000
93	A	1121	GLY	0	0.054	0.001	17.165	-0.761	-0.761	0.000	0.000	0.000	0.000
94	A	1122	LYS	1	0.839	0.921	11.163	-23.329	-23.329	0.000	0.000	0.000	0.000
95	A	1123	ILE	0	0.025	0.019	11.572	-1.293	-1.293	0.000	0.000	0.000	0.000
96	A	1124	ILE	0	0.008	0.009	9.462	2.001	2.001	0.000	0.000	0.000	0.000
97	A	1125	VAL	0	0.003	0.008	9.534	-1.929	-1.929	0.000	0.000	0.000	0.000
98	A	1126	SER	0	0.023	-0.013	9.601	2.339	2.339	0.000	0.000	0.000	0.000
99	A	1127	CYS	0	-0.022	-0.004	10.489	-1.295	-1.295	0.000	0.000	0.000	0.000
100	A	1128	ILE	0	-0.022	-0.003	13.399	0.075	0.075	0.000	0.000	0.000	0.000
101	A	1129	PRO	0	0.033	0.016	16.245	-0.459	-0.459	0.000	0.000	0.000	0.000
102	A	1130	PRO	0	0.015	0.004	18.739	-0.375	-0.375	0.000	0.000	0.000	0.000
103	A	1131	GLY	0	-0.010	-0.017	22.445	0.106	0.106	0.000	0.000	0.000	0.000
104	A	1132	PHE	0	-0.018	0.001	20.901	-0.221	-0.221	0.000	0.000	0.000	0.000
105	A	1133	GLY	0	0.029	0.022	23.010	-0.292	-0.292	0.000	0.000	0.000	0.000
106	A	1134	SER	0	-0.044	-0.029	23.688	0.410	0.410	0.000	0.000	0.000	0.000
107	A	1135	HIS	0	-0.008	-0.011	23.348	-0.521	-0.521	0.000	0.000	0.000	0.000
108	A	1136	ASN	0	-0.004	0.005	23.623	0.384	0.384	0.000	0.000	0.000	0.000
109	A	1137	LEU	0	-0.018	-0.003	17.986	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	1138	THR	0	0.016	-0.008	20.240	0.246	0.246	0.000	0.000	0.000	0.000
111	A	1139	ILE	0	0.072	0.016	16.499	0.477	0.477	0.000	0.000	0.000	0.000
112	A	1140	ALA	0	-0.005	-0.002	15.313	1.105	1.105	0.000	0.000	0.000	0.000
113	A	1141	GLN	0	0.056	0.028	14.955	0.790	0.790	0.000	0.000	0.000	0.000
114	A	1142	ALA	0	0.037	0.031	14.730	0.475	0.475	0.000	0.000	0.000	0.000
115	A	1143	THR	0	-0.006	-0.001	9.832	1.035	1.035	0.000	0.000	0.000	0.000
116	A	1144	LEU	0	-0.059	-0.023	10.480	1.537	1.537	0.000	0.000	0.000	0.000
117	A	1145	PHE	0	-0.019	0.019	12.188	-0.726	-0.726	0.000	0.000	0.000	0.000
118	A	1146	PRO	0	0.023	0.015	8.488	1.768	1.768	0.000	0.000	0.000	0.000
119	A	1147	HIS	0	-0.033	-0.033	6.956	0.276	0.276	0.000	0.000	0.000	0.000
120	A	1148	VAL	0	0.045	0.021	4.263	3.447	3.433	-0.001	-0.016	0.031	0.000
121	A	1149	ILE	0	-0.011	-0.002	5.570	-3.796	-3.796	0.000	0.000	0.000	0.000
122	A	1150	ALA	0	0.012	0.012	6.838	2.898	2.898	0.000	0.000	0.000	0.000
123	A	1151	ASP	-1	-0.790	-0.868	9.446	18.454	18.454	0.000	0.000	0.000	0.000
124	A	1152	VAL	0	0.014	-0.011	12.604	0.020	0.020	0.000	0.000	0.000	0.000
125	A	1153	ARG	1	0.795	0.874	15.400	-18.756	-18.756	0.000	0.000	0.000	0.000
126	A	1154	THR	0	-0.064	-0.014	10.887	-0.148	-0.148	0.000	0.000	0.000	0.000
127	A	1155	LEU	0	0.028	0.016	14.353	-0.768	-0.768	0.000	0.000	0.000	0.000
128	A	1156	ASP	-1	-0.934	-0.959	12.106	20.109	20.109	0.000	0.000	0.000	0.000
129	A	1157	PRO	0	-0.051	-0.029	12.740	0.135	0.135	0.000	0.000	0.000	0.000
130	A	1158	ILE	0	-0.003	0.001	7.191	2.073	2.073	0.000	0.000	0.000	0.000
131	A	1159	GLU	-1	-0.808	-0.880	7.997	20.663	20.663	0.000	0.000	0.000	0.000
132	A	1160	VAL	0	0.012	-0.001	7.366	3.040	3.040	0.000	0.000	0.000	0.000
133	A	1161	PRO	0	0.005	0.017	8.615	-1.958	-1.958	0.000	0.000	0.000	0.000
134	A	1162	LEU	0	-0.017	-0.007	11.651	0.281	0.281	0.000	0.000	0.000	0.000
135	A	1163	GLU	-1	-0.800	-0.925	13.378	17.811	17.811	0.000	0.000	0.000	0.000
136	A	1164	ASP	-1	-0.725	-0.881	16.036	12.309	12.309	0.000	0.000	0.000	0.000
137	A	1165	VAL	0	-0.043	-0.016	17.115	-0.445	-0.445	0.000	0.000	0.000	0.000
138	A	1166	ARG	1	0.792	0.899	19.811	-12.729	-12.729	0.000	0.000	0.000	0.000
139	A	1167	ASN	0	-0.003	0.007	23.463	0.138	0.138	0.000	0.000	0.000	0.000
140	A	1168	VAL	0	-0.008	-0.005	26.079	-0.363	-0.363	0.000	0.000	0.000	0.000
141	A	1169	LEU	0	0.030	-0.002	27.193	0.353	0.353	0.000	0.000	0.000	0.000
142	A	1170	PHE	0	-0.004	-0.011	27.855	0.291	0.291	0.000	0.000	0.000	0.000
143	A	1171	HIS	1	0.839	0.910	23.790	-11.725	-11.725	0.000	0.000	0.000	0.000
144	A	1172	ASN	0	0.052	0.024	29.183	-0.123	-0.123	0.000	0.000	0.000	0.000
145	A	1173	ASN	0	-0.028	-0.021	30.863	0.567	0.567	0.000	0.000	0.000	0.000
146	A	1174	ASP	-1	-0.811	-0.915	31.064	8.550	8.550	0.000	0.000	0.000	0.000
147	A	1175	ARG	1	0.911	0.963	27.530	-9.763	-9.763	0.000	0.000	0.000	0.000
148	A	1176	ASN	0	0.010	0.012	29.730	0.146	0.146	0.000	0.000	0.000	0.000
149	A	1177	GLN	0	-0.081	-0.035	28.142	0.189	0.189	0.000	0.000	0.000	0.000
150	A	1178	GLN	0	0.020	0.013	25.288	0.566	0.566	0.000	0.000	0.000	0.000
151	A	1179	THR	0	-0.024	-0.015	21.876	-0.075	-0.075	0.000	0.000	0.000	0.000
152	A	1180	MET	0	-0.048	-0.002	14.155	-0.052	-0.052	0.000	0.000	0.000	0.000
153	A	1181	ARG	1	0.846	0.872	18.281	-13.646	-13.646	0.000	0.000	0.000	0.000
154	A	1182	LEU	0	-0.002	0.004	12.161	0.848	0.848	0.000	0.000	0.000	0.000
155	A	1183	VAL	0	-0.023	-0.004	15.004	-0.814	-0.814	0.000	0.000	0.000	0.000
156	A	1184	CYS	0	-0.040	0.006	13.651	1.166	1.166	0.000	0.000	0.000	0.000
157	A	1185	MET	0	0.011	0.001	14.676	-0.858	-0.858	0.000	0.000	0.000	0.000
158	A	1186	LEU	0	-0.011	0.017	15.148	1.126	1.126	0.000	0.000	0.000	0.000
159	A	1187	TYR	0	-0.013	-0.027	12.350	-0.286	-0.286	0.000	0.000	0.000	0.000
160	A	1188	THR	0	0.006	-0.009	15.444	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	1189	PRO	0	-0.018	-0.013	17.909	-0.168	-0.168	0.000	0.000	0.000	0.000
162	A	1190	LEU	0	0.029	0.030	19.952	0.419	0.419	0.000	0.000	0.000	0.000
163	A	1191	ARG	1	0.890	0.935	21.659	-12.771	-12.771	0.000	0.000	0.000	0.000
164	A	1192	THR	0	0.050	0.032	23.624	0.399	0.399	0.000	0.000	0.000	0.000
165	A	1193	GLY	0	0.002	0.006	25.756	-0.263	-0.263	0.000	0.000	0.000	0.000
166	A	1194	GLY	0	-0.028	-0.019	27.825	-0.064	-0.064	0.000	0.000	0.000	0.000
167	A	1195	GLY	0	-0.020	-0.006	30.715	-0.185	-0.185	0.000	0.000	0.000	0.000
168	A	1196	THR	0	-0.046	-0.040	29.967	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	1197	GLY	0	0.096	0.068	31.003	-0.303	-0.303	0.000	0.000	0.000	0.000
170	A	1198	ASP	-1	-0.903	-0.961	30.456	9.862	9.862	0.000	0.000	0.000	0.000
171	A	1199	SER	0	-0.052	-0.021	30.860	0.128	0.128	0.000	0.000	0.000	0.000
172	A	1200	PHE	0	-0.056	-0.035	23.703	0.111	0.111	0.000	0.000	0.000	0.000
173	A	1201	VAL	0	0.012	-0.004	25.273	0.138	0.138	0.000	0.000	0.000	0.000
174	A	1202	VAL	0	-0.032	-0.010	18.847	0.021	0.021	0.000	0.000	0.000	0.000
175	A	1203	ALA	0	-0.003	-0.004	22.176	-0.074	-0.074	0.000	0.000	0.000	0.000
176	A	1204	GLY	0	0.048	0.018	18.858	0.653	0.653	0.000	0.000	0.000	0.000
177	A	1205	ARG	1	0.794	0.862	18.208	-12.891	-12.891	0.000	0.000	0.000	0.000
178	A	1206	VAL	0	0.005	0.009	16.063	1.014	1.014	0.000	0.000	0.000	0.000
179	A	1207	MET	0	-0.034	-0.026	16.813	-0.805	-0.805	0.000	0.000	0.000	0.000
180	A	1208	THR	0	-0.001	-0.014	16.613	0.870	0.870	0.000	0.000	0.000	0.000
181	A	1209	CYS	0	-0.039	-0.003	17.276	-0.556	-0.556	0.000	0.000	0.000	0.000
182	A	1210	PRO	0	0.001	-0.003	18.368	0.689	0.689	0.000	0.000	0.000	0.000
183	A	1211	SER	0	0.025	0.002	17.114	0.284	0.284	0.000	0.000	0.000	0.000
184	A	1212	PRO	0	-0.005	-0.027	18.368	-0.668	-0.668	0.000	0.000	0.000	0.000
185	A	1213	ASP	-1	-0.843	-0.886	18.698	14.721	14.721	0.000	0.000	0.000	0.000
186	A	1214	PHE	0	-0.061	-0.043	21.852	-0.582	-0.582	0.000	0.000	0.000	0.000
187	A	1215	ASN	0	-0.064	-0.036	23.717	-0.616	-0.616	0.000	0.000	0.000	0.000
188	A	1216	PHE	0	0.024	0.018	27.469	0.150	0.150	0.000	0.000	0.000	0.000
189	A	1217	LEU	0	-0.030	-0.021	30.160	-0.087	-0.087	0.000	0.000	0.000	0.000
190	A	1218	PHE	0	0.008	0.020	32.946	-0.152	-0.152	0.000	0.000	0.000	0.000
191	A	1219	LEU	0	0.008	0.021	36.476	0.078	0.078	0.000	0.000	0.000	0.000
192	A	1220	VAL	0	-0.032	-0.030	38.238	-0.200	-0.200	0.000	0.000	0.000	0.000
193	A	1221	PRO	0	-0.016	-0.002	39.890	0.039	0.039	0.000	0.000	0.000	0.000
194	A	1222	PRO	0	0.061	0.004	39.366	0.072	0.072	0.000	0.000	0.000	0.000
195	A	1223	THR	0	-0.064	-0.021	38.819	-0.240	-0.240	0.000	0.000	0.000	0.000
196	A	1224	VAL	0	0.008	0.016	39.937	-0.062	-0.062	0.000	0.000	0.000	0.000
197	A	1225	GLU	-1	-0.841	-0.906	36.327	8.178	8.178	0.000	0.000	0.000	0.000
198	A	1226	GLN	0	0.052	0.010	38.403	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	1227	LYS	1	0.803	0.883	34.052	-8.282	-8.282	0.000	0.000	0.000	0.000
200	A	1228	THR	0	0.002	-0.002	32.193	0.192	0.192	0.000	0.000	0.000	0.000
201	A	1229	ARG	1	0.865	0.947	33.809	-7.263	-7.263	0.000	0.000	0.000	0.000
202	A	1230	PRO	0	-0.001	0.008	33.049	0.176	0.176	0.000	0.000	0.000	0.000
203	A	1231	PHE	0	0.016	0.002	33.393	-0.237	-0.237	0.000	0.000	0.000	0.000
204	A	1232	THR	0	-0.017	-0.009	35.221	0.199	0.199	0.000	0.000	0.000	0.000
205	A	1233	LEU	0	-0.023	0.000	37.926	-0.133	-0.133	0.000	0.000	0.000	0.000
206	A	1234	PRO	0	-0.005	0.004	40.264	0.023	0.023	0.000	0.000	0.000	0.000
207	A	1235	ASN	0	0.005	0.002	42.493	0.136	0.136	0.000	0.000	0.000	0.000
208	A	1236	LEU	0	-0.021	-0.020	43.851	-0.156	-0.156	0.000	0.000	0.000	0.000
209	A	1237	PRO	0	0.011	0.021	46.041	0.098	0.098	0.000	0.000	0.000	0.000
210	A	1238	LEU	0	0.042	0.005	45.437	-0.124	-0.124	0.000	0.000	0.000	0.000
211	A	1239	SER	0	-0.011	-0.023	47.971	-0.105	-0.105	0.000	0.000	0.000	0.000
212	A	1240	SER	0	-0.112	-0.043	50.709	-0.103	-0.103	0.000	0.000	0.000	0.000
213	A	1241	LEU	0	-0.026	0.011	46.992	-0.055	-0.055	0.000	0.000	0.000	0.000
214	A	1242	SER	0	-0.067	-0.064	51.669	-0.121	-0.121	0.000	0.000	0.000	0.000
215	A	1243	ASN	0	0.008	-0.026	51.543	0.152	0.152	0.000	0.000	0.000	0.000
216	A	1244	SER	0	0.038	0.000	49.440	-0.076	-0.076	0.000	0.000	0.000	0.000
217	A	1245	ARG	1	0.766	0.887	51.852	-5.772	-5.772	0.000	0.000	0.000	0.000
218	A	1246	ALA	0	0.022	-0.008	54.816	-0.117	-0.117	0.000	0.000	0.000	0.000
219	A	1247	PRO	0	-0.007	0.019	56.722	0.086	0.086	0.000	0.000	0.000	0.000
220	A	1248	LEU	0	-0.048	-0.030	56.996	-0.085	-0.085	0.000	0.000	0.000	0.000
221	A	1249	PRO	0	0.046	0.023	55.444	0.104	0.104	0.000	0.000	0.000	0.000
222	A	1250	ILE	0	-0.022	-0.006	49.602	-0.038	-0.038	0.000	0.000	0.000	0.000
223	A	1251	SER	0	-0.080	-0.064	53.066	-0.069	-0.069	0.000	0.000	0.000	0.000
224	A	1252	SER	0	-0.022	-0.026	50.532	0.002	0.002	0.000	0.000	0.000	0.000
225	A	1253	MET	0	0.003	0.025	43.853	0.034	0.034	0.000	0.000	0.000	0.000
226	A	1254	GLY	0	0.008	-0.016	47.490	-0.071	-0.071	0.000	0.000	0.000	0.000
227	A	1255	ILE	0	-0.021	-0.007	43.005	0.138	0.138	0.000	0.000	0.000	0.000
228	A	1256	SER	0	0.001	0.011	46.294	-0.101	-0.101	0.000	0.000	0.000	0.000
229	A	1257	PRO	0	-0.018	-0.021	47.768	0.058	0.058	0.000	0.000	0.000	0.000
230	A	1258	ASP	-1	-0.874	-0.933	47.316	6.413	6.413	0.000	0.000	0.000	0.000
231	A	1259	ASN	0	-0.053	-0.025	47.784	0.078	0.078	0.000	0.000	0.000	0.000
232	A	1260	VAL	0	-0.057	-0.020	48.300	0.020	0.020	0.000	0.000	0.000	0.000
233	A	1261	GLN	0	0.003	0.000	44.194	0.184	0.184	0.000	0.000	0.000	0.000
234	A	1262	SER	0	0.000	0.008	44.792	0.095	0.095	0.000	0.000	0.000	0.000
235	A	1263	VAL	0	-0.016	-0.008	45.846	-0.157	-0.157	0.000	0.000	0.000	0.000
236	A	1264	GLN	0	-0.003	-0.025	46.991	0.198	0.198	0.000	0.000	0.000	0.000
237	A	1265	PHE	0	0.025	0.031	49.307	-0.087	-0.087	0.000	0.000	0.000	0.000
238	A	1266	GLN	0	0.022	-0.002	50.001	0.093	0.093	0.000	0.000	0.000	0.000
239	A	1267	ASN	0	-0.037	-0.003	51.971	0.014	0.014	0.000	0.000	0.000	0.000
240	A	1268	GLY	0	0.052	-0.006	49.846	0.053	0.053	0.000	0.000	0.000	0.000
241	A	1269	ARG	1	0.840	0.921	44.200	-6.486	-6.486	0.000	0.000	0.000	0.000
242	A	1270	CYS	0	-0.035	-0.022	43.424	-0.122	-0.122	0.000	0.000	0.000	0.000
243	A	1271	THR	0	0.016	0.026	39.918	0.129	0.129	0.000	0.000	0.000	0.000
244	A	1272	LEU	0	-0.007	-0.007	35.551	-0.083	-0.083	0.000	0.000	0.000	0.000
245	A	1273	ASP	-1	-0.807	-0.879	36.961	8.048	8.048	0.000	0.000	0.000	0.000
246	A	1274	GLY	0	0.031	0.019	39.291	-0.072	-0.072	0.000	0.000	0.000	0.000
247	A	1275	ARG	1	0.778	0.881	39.214	-7.604	-7.604	0.000	0.000	0.000	0.000
248	A	1276	LEU	0	0.042	0.013	44.537	0.057	0.057	0.000	0.000	0.000	0.000
249	A	1277	VAL	0	0.006	-0.006	44.765	0.005	0.005	0.000	0.000	0.000	0.000
250	A	1278	GLY	0	0.004	0.005	48.148	-0.065	-0.065	0.000	0.000	0.000	0.000
251	A	1279	THR	0	-0.012	-0.011	51.192	-0.026	-0.026	0.000	0.000	0.000	0.000
252	A	1280	THR	0	-0.006	0.005	49.304	-0.097	-0.097	0.000	0.000	0.000	0.000
253	A	1281	PRO	0	0.014	0.028	52.240	0.027	0.027	0.000	0.000	0.000	0.000
254	A	1282	VAL	0	0.055	0.015	50.854	0.083	0.083	0.000	0.000	0.000	0.000
255	A	1283	SER	0	0.041	0.031	52.380	0.023	0.023	0.000	0.000	0.000	0.000
256	A	1284	LEU	0	0.125	0.041	55.106	-0.047	-0.047	0.000	0.000	0.000	0.000
257	A	1285	SER	0	-0.113	-0.046	56.696	-0.089	-0.089	0.000	0.000	0.000	0.000
258	A	1286	HIS	0	0.085	0.030	57.538	-0.068	-0.068	0.000	0.000	0.000	0.000
259	A	1287	VAL	0	-0.021	0.007	54.965	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	1288	ALA	0	-0.008	0.002	58.089	-0.076	-0.076	0.000	0.000	0.000	0.000
261	A	1289	LYS	1	0.822	0.908	60.340	-5.057	-5.057	0.000	0.000	0.000	0.000
262	A	1290	ILE	0	0.022	0.019	62.614	0.048	0.048	0.000	0.000	0.000	0.000
263	A	1291	ARG	1	0.861	0.925	65.306	-4.612	-4.612	0.000	0.000	0.000	0.000
264	A	1292	GLY	0	0.056	0.036	67.793	0.048	0.048	0.000	0.000	0.000	0.000
265	A	1293	THR	0	-0.022	-0.024	70.533	-0.052	-0.052	0.000	0.000	0.000	0.000
266	A	1294	SER	0	-0.010	-0.003	74.198	0.024	0.024	0.000	0.000	0.000	0.000
267	A	1295	ASN	0	-0.032	-0.023	76.019	-0.072	-0.072	0.000	0.000	0.000	0.000
268	A	1296	GLY	0	-0.065	-0.024	78.514	-0.051	-0.051	0.000	0.000	0.000	0.000
269	A	1297	THR	0	-0.038	-0.018	78.581	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	1298	VAL	0	0.019	0.001	72.868	0.031	0.031	0.000	0.000	0.000	0.000
271	A	1299	ILE	0	-0.018	-0.010	71.134	-0.045	-0.045	0.000	0.000	0.000	0.000
272	A	1300	ASN	0	-0.024	-0.006	70.802	0.076	0.076	0.000	0.000	0.000	0.000
273	A	1301	LEU	0	-0.032	-0.022	65.008	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	1302	THR	0	-0.044	-0.026	66.326	-0.033	-0.033	0.000	0.000	0.000	0.000
275	A	1303	GLU	-1	-0.765	-0.879	60.315	5.181	5.181	0.000	0.000	0.000	0.000
276	A	1304	LEU	0	0.006	-0.004	61.115	-0.093	-0.093	0.000	0.000	0.000	0.000
277	A	1305	ASP	-1	-0.903	-0.935	62.324	4.938	4.938	0.000	0.000	0.000	0.000
278	A	1306	GLY	0	-0.072	-0.041	65.132	-0.088	-0.088	0.000	0.000	0.000	0.000
279	A	1307	THR	0	-0.008	-0.005	63.145	-0.061	-0.061	0.000	0.000	0.000	0.000
280	A	1308	PRO	0	-0.010	-0.010	65.786	0.012	0.012	0.000	0.000	0.000	0.000
281	A	1309	PHE	0	0.041	0.034	59.411	0.034	0.034	0.000	0.000	0.000	0.000
282	A	1310	HIS	1	0.851	0.928	61.092	-5.019	-5.019	0.000	0.000	0.000	0.000
283	A	1311	PRO	0	0.066	0.036	60.529	0.078	0.078	0.000	0.000	0.000	0.000
284	A	1312	PHE	0	-0.013	0.005	58.079	0.054	0.054	0.000	0.000	0.000	0.000
285	A	1313	GLU	-1	-0.961	-0.981	56.537	5.310	5.310	0.000	0.000	0.000	0.000
286	A	1314	GLY	0	0.013	0.004	55.257	0.130	0.130	0.000	0.000	0.000	0.000
287	A	1315	PRO	0	-0.028	-0.011	54.502	-0.092	-0.092	0.000	0.000	0.000	0.000
288	A	1316	ALA	0	-0.010	-0.016	57.372	-0.105	-0.105	0.000	0.000	0.000	0.000
289	A	1317	PRO	0	0.000	0.009	58.606	0.071	0.071	0.000	0.000	0.000	0.000
290	A	1318	ILE	0	0.021	-0.006	55.449	0.055	0.055	0.000	0.000	0.000	0.000
291	A	1319	GLY	0	-0.022	-0.005	56.971	-0.072	-0.072	0.000	0.000	0.000	0.000
292	A	1320	PHE	0	-0.010	-0.012	58.324	-0.065	-0.065	0.000	0.000	0.000	0.000
293	A	1321	PRO	0	-0.002	0.005	58.365	0.101	0.101	0.000	0.000	0.000	0.000
294	A	1322	ASP	-1	-0.726	-0.859	53.745	5.685	5.685	0.000	0.000	0.000	0.000
295	A	1323	LEU	0	-0.035	-0.022	56.441	0.079	0.079	0.000	0.000	0.000	0.000
296	A	1324	GLY	0	0.059	0.016	57.149	-0.085	-0.085	0.000	0.000	0.000	0.000
297	A	1325	GLY	0	-0.017	0.017	58.283	-0.088	-0.088	0.000	0.000	0.000	0.000
298	A	1326	CYS	0	-0.085	-0.074	60.184	-0.022	-0.022	0.000	0.000	0.000	0.000
299	A	1327	ASP	-1	-0.723	-0.812	62.940	4.566	4.566	0.000	0.000	0.000	0.000
300	A	1328	TRP	0	-0.045	-0.043	61.720	-0.063	-0.063	0.000	0.000	0.000	0.000
301	A	1329	HIS	0	0.104	0.049	66.167	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	1330	ILE	0	-0.084	-0.007	65.910	0.036	0.036	0.000	0.000	0.000	0.000
303	A	1331	ASN	0	-0.015	-0.011	68.467	-0.117	-0.117	0.000	0.000	0.000	0.000
304	A	1332	MET	0	0.021	0.012	69.792	0.050	0.050	0.000	0.000	0.000	0.000
305	A	1333	THR	0	0.000	0.000	71.213	-0.070	-0.070	0.000	0.000	0.000	0.000
306	A	1334	GLN	0	0.034	-0.003	73.560	0.030	0.030	0.000	0.000	0.000	0.000
307	A	1335	PHE	0	0.016	0.015	69.789	-0.018	-0.018	0.000	0.000	0.000	0.000
308	A	1336	GLY	0	0.011	0.006	75.999	-0.033	-0.033	0.000	0.000	0.000	0.000
309	A	1337	HIS	0	-0.027	-0.022	78.911	-0.094	-0.094	0.000	0.000	0.000	0.000
310	A	1338	SER	0	-0.025	-0.001	79.023	0.038	0.038	0.000	0.000	0.000	0.000
311	A	1339	SER	0	-0.050	-0.031	78.784	-0.041	-0.041	0.000	0.000	0.000	0.000
312	A	1340	GLN	0	0.031	0.021	74.021	0.088	0.088	0.000	0.000	0.000	0.000
313	A	1341	THR	0	-0.035	-0.006	75.591	-0.045	-0.045	0.000	0.000	0.000	0.000
314	A	1342	GLN	0	-0.030	-0.034	72.541	0.055	0.055	0.000	0.000	0.000	0.000
315	A	1343	TYR	0	-0.031	-0.037	69.852	-0.020	-0.020	0.000	0.000	0.000	0.000
316	A	1344	ASP	-1	-0.858	-0.937	70.807	4.326	4.326	0.000	0.000	0.000	0.000
317	A	1345	VAL	0	-0.058	-0.033	67.505	-0.036	-0.036	0.000	0.000	0.000	0.000
318	A	1346	ASP	-1	-0.757	-0.855	67.919	4.612	4.612	0.000	0.000	0.000	0.000
319	A	1347	THR	0	-0.069	-0.052	63.109	0.010	0.010	0.000	0.000	0.000	0.000
320	A	1348	THR	0	-0.053	-0.044	64.713	0.089	0.089	0.000	0.000	0.000	0.000
321	A	1349	PRO	0	-0.031	-0.006	66.954	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	1350	ASP	-1	-0.870	-0.931	68.472	4.530	4.530	0.000	0.000	0.000	0.000
323	A	1351	THR	0	-0.054	-0.033	69.781	0.013	0.013	0.000	0.000	0.000	0.000
324	A	1352	PHE	0	-0.011	-0.005	62.902	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	1353	VAL	0	0.022	0.009	65.373	0.086	0.086	0.000	0.000	0.000	0.000
326	A	1354	PRO	0	0.040	0.022	62.233	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	1355	HIS	0	-0.032	0.022	59.101	-0.044	-0.044	0.000	0.000	0.000	0.000
328	A	1356	LEU	0	-0.020	-0.024	62.254	0.017	0.017	0.000	0.000	0.000	0.000
329	A	1357	GLY	0	-0.019	-0.004	64.984	-0.064	-0.064	0.000	0.000	0.000	0.000
330	A	1358	SER	0	-0.036	-0.007	66.613	-0.105	-0.105	0.000	0.000	0.000	0.000
331	A	1359	ILE	0	-0.028	-0.002	66.791	0.051	0.051	0.000	0.000	0.000	0.000
332	A	1360	GLN	0	0.061	0.035	69.933	-0.083	-0.083	0.000	0.000	0.000	0.000
333	A	1361	ALA	0	0.045	0.023	72.753	0.038	0.038	0.000	0.000	0.000	0.000
334	A	1362	ASN	0	-0.019	-0.015	74.818	-0.061	-0.061	0.000	0.000	0.000	0.000
335	A	1363	GLY	0	0.038	0.030	76.639	-0.053	-0.053	0.000	0.000	0.000	0.000
336	A	1364	ILE	0	-0.029	0.004	74.435	-0.015	-0.015	0.000	0.000	0.000	0.000
337	A	1365	GLY	0	0.045	0.027	78.702	-0.017	-0.017	0.000	0.000	0.000	0.000
338	A	1366	SER	0	0.057	0.022	79.113	0.035	0.035	0.000	0.000	0.000	0.000
339	A	1367	GLY	0	0.000	0.016	78.390	-0.022	-0.022	0.000	0.000	0.000	0.000
340	A	1368	ASN	0	-0.054	-0.039	73.105	0.040	0.040	0.000	0.000	0.000	0.000
341	A	1369	TYR	0	-0.043	-0.017	72.967	-0.036	-0.036	0.000	0.000	0.000	0.000
342	A	1370	VAL	0	0.015	-0.004	67.323	0.059	0.059	0.000	0.000	0.000	0.000
343	A	1371	GLY	0	-0.018	-0.011	68.188	-0.048	-0.048	0.000	0.000	0.000	0.000
344	A	1372	VAL	0	0.003	-0.003	63.746	0.085	0.085	0.000	0.000	0.000	0.000
345	A	1373	LEU	0	0.029	0.015	60.988	-0.069	-0.069	0.000	0.000	0.000	0.000
346	A	1374	SER	0	-0.070	-0.052	64.177	0.019	0.019	0.000	0.000	0.000	0.000
347	A	1375	TRP	0	-0.031	-0.004	65.988	-0.027	-0.027	0.000	0.000	0.000	0.000
348	A	1376	ILE	0	0.008	0.015	61.541	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	1377	SER	0	0.004	-0.007	65.660	-0.044	-0.044	0.000	0.000	0.000	0.000
350	A	1378	PRO	0	0.018	-0.010	65.443	0.062	0.062	0.000	0.000	0.000	0.000
351	A	1379	PRO	0	-0.060	-0.018	63.616	-0.064	-0.064	0.000	0.000	0.000	0.000
352	A	1380	SER	0	0.001	-0.044	66.651	-0.029	-0.029	0.000	0.000	0.000	0.000
353	A	1381	HIS	0	-0.026	-0.017	69.052	-0.052	-0.052	0.000	0.000	0.000	0.000
354	A	1382	PRO	0	-0.041	-0.009	65.293	-0.011	-0.011	0.000	0.000	0.000	0.000
355	A	1383	SER	0	-0.023	-0.013	67.657	0.019	0.019	0.000	0.000	0.000	0.000
356	A	1384	GLY	0	-0.014	0.017	69.783	-0.034	-0.034	0.000	0.000	0.000	0.000
357	A	1385	SER	0	-0.040	-0.023	64.788	0.017	0.017	0.000	0.000	0.000	0.000
358	A	1386	GLN	0	-0.013	-0.014	60.740	-0.055	-0.055	0.000	0.000	0.000	0.000
359	A	1387	VAL	0	-0.011	0.003	60.003	0.032	0.032	0.000	0.000	0.000	0.000
360	A	1388	ASP	-1	-0.822	-0.896	55.765	5.641	5.641	0.000	0.000	0.000	0.000
361	A	1389	LEU	0	0.014	-0.011	56.207	0.009	0.009	0.000	0.000	0.000	0.000
362	A	1390	TRP	0	0.013	0.007	48.979	0.097	0.097	0.000	0.000	0.000	0.000
363	A	1391	LYS	1	0.838	0.913	52.679	-5.356	-5.356	0.000	0.000	0.000	0.000
364	A	1392	ILE	0	-0.011	0.007	53.314	0.008	0.008	0.000	0.000	0.000	0.000
365	A	1393	PRO	0	-0.023	0.014	56.029	-0.022	-0.022	0.000	0.000	0.000	0.000
366	A	1394	ASN	0	0.033	0.008	58.506	0.149	0.149	0.000	0.000	0.000	0.000
367	A	1395	TYR	0	0.016	-0.001	56.743	-0.045	-0.045	0.000	0.000	0.000	0.000
368	A	1396	GLY	0	0.046	0.006	60.857	0.020	0.020	0.000	0.000	0.000	0.000
369	A	1397	SER	0	0.023	0.025	61.132	0.046	0.046	0.000	0.000	0.000	0.000
370	A	1398	SER	0	-0.018	-0.043	61.995	-0.093	-0.093	0.000	0.000	0.000	0.000
371	A	1399	ILE	0	-0.003	-0.009	60.440	0.064	0.064	0.000	0.000	0.000	0.000
372	A	1400	THR	0	-0.052	-0.021	61.096	0.022	0.022	0.000	0.000	0.000	0.000
373	A	1401	GLU	-1	-0.872	-0.949	61.010	5.070	5.070	0.000	0.000	0.000	0.000
374	A	1402	ALA	0	0.004	0.004	55.457	0.051	0.051	0.000	0.000	0.000	0.000
375	A	1403	THR	0	0.015	0.020	56.167	0.018	0.018	0.000	0.000	0.000	0.000
376	A	1404	HIS	0	-0.056	-0.029	49.471	0.190	0.190	0.000	0.000	0.000	0.000
377	A	1405	LEU	0	0.003	-0.001	51.741	-0.018	-0.018	0.000	0.000	0.000	0.000
378	A	1406	ALA	0	-0.029	-0.014	48.079	0.116	0.116	0.000	0.000	0.000	0.000
379	A	1407	PRO	0	0.020	0.001	44.179	-0.060	-0.060	0.000	0.000	0.000	0.000
380	A	1408	SER	0	-0.015	-0.006	45.539	0.027	0.027	0.000	0.000	0.000	0.000
381	A	1409	VAL	0	-0.036	-0.014	41.757	0.124	0.124	0.000	0.000	0.000	0.000
382	A	1410	TYR	0	0.027	-0.008	37.787	-0.107	-0.107	0.000	0.000	0.000	0.000
383	A	1411	PRO	0	-0.006	0.017	37.758	0.123	0.123	0.000	0.000	0.000	0.000
384	A	1412	PRO	0	-0.029	-0.018	33.521	0.014	0.014	0.000	0.000	0.000	0.000
385	A	1413	GLY	0	0.011	0.021	32.080	0.228	0.228	0.000	0.000	0.000	0.000
386	A	1414	PHE	0	-0.006	-0.021	26.969	-0.293	-0.293	0.000	0.000	0.000	0.000
387	A	1415	GLY	0	0.022	0.019	32.732	-0.017	-0.017	0.000	0.000	0.000	0.000
388	A	1416	GLU	-1	-0.732	-0.818	32.805	8.836	8.836	0.000	0.000	0.000	0.000
389	A	1417	VAL	0	-0.024	-0.024	36.969	-0.135	-0.135	0.000	0.000	0.000	0.000
390	A	1418	LEU	0	0.017	0.012	40.109	0.116	0.116	0.000	0.000	0.000	0.000
391	A	1419	VAL	0	-0.022	-0.012	40.596	-0.107	-0.107	0.000	0.000	0.000	0.000
392	A	1420	PHE	0	-0.040	-0.017	43.174	-0.041	-0.041	0.000	0.000	0.000	0.000
393	A	1421	PHE	0	0.020	0.006	43.245	-0.020	-0.020	0.000	0.000	0.000	0.000
394	A	1422	MET	0	0.037	0.009	48.699	-0.098	-0.098	0.000	0.000	0.000	0.000
395	A	1423	SER	0	0.033	0.048	52.237	0.020	0.020	0.000	0.000	0.000	0.000
396	A	1424	LYS	1	0.941	0.960	55.585	-5.280	-5.280	0.000	0.000	0.000	0.000
397	A	1425	MET	0	0.021	0.021	58.862	0.005	0.005	0.000	0.000	0.000	0.000
398	A	1426	PRO	0	-0.024	-0.004	61.124	-0.026	-0.026	0.000	0.000	0.000	0.000
399	A	1427	GLY	0	0.100	0.022	64.929	0.003	0.003	0.000	0.000	0.000	0.000
400	A	1428	PRO	0	-0.066	-0.008	66.805	-0.013	-0.013	0.000	0.000	0.000	0.000
401	A	1429	GLY	0	0.004	-0.008	65.568	-0.018	-0.018	0.000	0.000	0.000	0.000
402	A	1430	ALA	0	-0.051	-0.017	61.094	0.016	0.016	0.000	0.000	0.000	0.000
403	A	1431	TYR	0	0.052	0.032	59.976	0.083	0.083	0.000	0.000	0.000	0.000
404	A	1432	ASN	0	-0.020	-0.027	54.345	-0.073	-0.073	0.000	0.000	0.000	0.000
405	A	1433	LEU	0	0.039	0.033	54.714	0.044	0.044	0.000	0.000	0.000	0.000
406	A	1434	PRO	0	-0.007	0.011	50.754	0.058	0.058	0.000	0.000	0.000	0.000
407	A	1435	CYS	0	-0.040	-0.009	49.168	-0.061	-0.061	0.000	0.000	0.000	0.000
408	A	1436	LEU	0	0.036	0.013	44.178	0.067	0.067	0.000	0.000	0.000	0.000
409	A	1437	LEU	0	0.019	0.018	42.005	0.150	0.150	0.000	0.000	0.000	0.000
410	A	1438	PRO	0	0.046	0.048	45.583	-0.142	-0.142	0.000	0.000	0.000	0.000
411	A	1439	GLN	0	0.006	-0.012	47.883	0.094	0.094	0.000	0.000	0.000	0.000
412	A	1440	GLU	-1	-0.762	-0.873	48.657	5.953	5.953	0.000	0.000	0.000	0.000
413	A	1441	TYR	0	-0.004	-0.008	42.451	0.128	0.128	0.000	0.000	0.000	0.000
414	A	1442	ILE	0	-0.008	0.018	44.987	0.105	0.105	0.000	0.000	0.000	0.000
415	A	1443	SER	0	-0.040	-0.033	46.655	0.021	0.021	0.000	0.000	0.000	0.000
416	A	1444	HIS	0	-0.051	-0.027	41.499	-0.155	-0.155	0.000	0.000	0.000	0.000
417	A	1445	LEU	0	-0.011	-0.018	40.077	0.072	0.072	0.000	0.000	0.000	0.000
418	A	1446	ALA	0	-0.009	0.006	43.124	0.072	0.072	0.000	0.000	0.000	0.000
419	A	1447	SER	0	-0.072	-0.019	45.845	-0.027	-0.027	0.000	0.000	0.000	0.000
420	A	1448	GLU	-1	-0.845	-0.938	40.684	7.362	7.362	0.000	0.000	0.000	0.000
421	A	1449	GLN	0	-0.026	0.009	40.975	0.183	0.183	0.000	0.000	0.000	0.000
422	A	1450	ALA	0	-0.044	-0.027	36.132	0.111	0.111	0.000	0.000	0.000	0.000
423	A	1451	PRO	0	-0.038	-0.011	33.490	0.012	0.012	0.000	0.000	0.000	0.000
424	A	1452	THR	0	0.014	-0.006	33.162	0.245	0.245	0.000	0.000	0.000	0.000
425	A	1453	VAL	0	-0.056	-0.018	26.705	0.146	0.146	0.000	0.000	0.000	0.000
426	A	1454	GLY	0	-0.003	-0.008	26.864	0.084	0.084	0.000	0.000	0.000	0.000
427	A	1455	GLU	-1	-0.851	-0.914	26.227	10.549	10.549	0.000	0.000	0.000	0.000
428	A	1456	ALA	0	0.006	0.006	29.076	-0.362	-0.362	0.000	0.000	0.000	0.000
429	A	1457	ALA	0	0.007	0.011	29.672	0.320	0.320	0.000	0.000	0.000	0.000
430	A	1458	LEU	0	-0.022	0.006	27.899	-0.297	-0.297	0.000	0.000	0.000	0.000
431	A	1459	LEU	0	-0.005	-0.010	31.178	-0.061	-0.061	0.000	0.000	0.000	0.000
432	A	1460	HIS	0	-0.020	-0.023	30.378	0.010	0.010	0.000	0.000	0.000	0.000
433	A	1461	TYR	0	-0.075	-0.044	35.231	-0.156	-0.156	0.000	0.000	0.000	0.000
434	A	1462	VAL	0	0.031	0.014	37.161	0.043	0.043	0.000	0.000	0.000	0.000
435	A	1463	ASP	-1	-0.790	-0.875	39.900	6.622	6.622	0.000	0.000	0.000	0.000
436	A	1464	PRO	0	-0.024	-0.009	42.652	0.115	0.115	0.000	0.000	0.000	0.000
437	A	1465	ASP	-1	-0.915	-0.946	44.259	6.344	6.344	0.000	0.000	0.000	0.000
438	A	1466	THR	0	-0.123	-0.096	42.756	0.085	0.085	0.000	0.000	0.000	0.000
439	A	1467	GLY	0	-0.002	0.002	39.816	0.131	0.131	0.000	0.000	0.000	0.000
440	A	1468	ARG	1	0.913	0.960	37.970	-7.143	-7.143	0.000	0.000	0.000	0.000
441	A	1469	ASN	0	0.009	-0.011	33.329	-0.236	-0.236	0.000	0.000	0.000	0.000
442	A	1470	LEU	0	-0.069	-0.035	37.268	-0.033	-0.033	0.000	0.000	0.000	0.000
443	A	1471	GLY	0	0.011	-0.002	37.362	-0.059	-0.059	0.000	0.000	0.000	0.000
444	A	1472	GLU	-1	-0.784	-0.859	30.291	9.929	9.929	0.000	0.000	0.000	0.000
445	A	1473	PHE	0	0.002	-0.008	34.729	-0.162	-0.162	0.000	0.000	0.000	0.000
446	A	1474	LYS	1	0.797	0.893	30.033	-9.351	-9.351	0.000	0.000	0.000	0.000
447	A	1475	ALA	0	0.013	0.011	34.207	-0.260	-0.260	0.000	0.000	0.000	0.000
448	A	1476	TYR	0	-0.032	-0.054	32.240	0.410	0.410	0.000	0.000	0.000	0.000
449	A	1477	PRO	0	0.060	0.017	33.520	-0.236	-0.236	0.000	0.000	0.000	0.000
450	A	1478	ASP	-1	-0.939	-0.977	36.152	7.664	7.664	0.000	0.000	0.000	0.000
451	A	1479	GLY	0	-0.023	-0.001	38.981	-0.194	-0.194	0.000	0.000	0.000	0.000
452	A	1480	PHE	0	-0.046	-0.037	38.017	-0.200	-0.200	0.000	0.000	0.000	0.000
453	A	1481	LEU	0	0.016	0.020	38.229	0.228	0.228	0.000	0.000	0.000	0.000
454	A	1482	THR	0	-0.049	-0.042	35.537	-0.153	-0.153	0.000	0.000	0.000	0.000
455	A	1483	CYS	0	-0.019	-0.017	36.393	0.052	0.052	0.000	0.000	0.000	0.000
456	A	1484	VAL	0	0.082	0.050	33.850	-0.083	-0.083	0.000	0.000	0.000	0.000
457	A	1485	PRO	0	0.007	0.023	37.155	0.015	0.015	0.000	0.000	0.000	0.000
458	A	1486	ASN	0	-0.050	-0.039	39.266	0.118	0.118	0.000	0.000	0.000	0.000
459	A	1487	GLY	0	0.060	0.013	40.304	0.040	0.040	0.000	0.000	0.000	0.000
460	A	1488	ALA	0	0.024	0.013	43.160	-0.038	-0.038	0.000	0.000	0.000	0.000
461	A	1489	SER	0	-0.029	-0.010	46.026	-0.041	-0.041	0.000	0.000	0.000	0.000
462	A	1490	SER	0	-0.133	-0.065	43.528	-0.021	-0.021	0.000	0.000	0.000	0.000
463	A	1491	GLY	0	0.069	0.031	43.060	0.015	0.015	0.000	0.000	0.000	0.000
464	A	1492	PRO	0	0.015	-0.008	42.576	-0.040	-0.040	0.000	0.000	0.000	0.000
465	A	1493	GLN	0	0.066	0.032	44.329	0.038	0.038	0.000	0.000	0.000	0.000
466	A	1494	GLN	0	-0.017	0.004	45.546	0.023	0.023	0.000	0.000	0.000	0.000
467	A	1495	LEU	0	-0.020	0.005	41.699	0.016	0.016	0.000	0.000	0.000	0.000
468	A	1496	PRO	0	0.021	0.021	45.455	-0.126	-0.126	0.000	0.000	0.000	0.000
469	A	1497	ILE	0	0.002	0.001	46.789	0.128	0.128	0.000	0.000	0.000	0.000
470	A	1498	ASN	0	0.041	0.016	47.922	-0.112	-0.112	0.000	0.000	0.000	0.000
471	A	1499	GLY	0	0.014	0.014	43.888	0.028	0.028	0.000	0.000	0.000	0.000
472	A	1500	VAL	0	0.001	0.005	41.678	-0.139	-0.139	0.000	0.000	0.000	0.000
473	A	1501	PHE	0	-0.031	-0.020	38.536	0.147	0.147	0.000	0.000	0.000	0.000
474	A	1502	VAL	0	0.016	0.017	35.058	-0.069	-0.069	0.000	0.000	0.000	0.000
475	A	1503	PHE	0	0.001	-0.010	29.691	0.122	0.122	0.000	0.000	0.000	0.000
476	A	1504	VAL	0	-0.045	-0.009	28.741	0.006	0.006	0.000	0.000	0.000	0.000
477	A	1505	SER	0	0.002	-0.021	26.041	0.245	0.245	0.000	0.000	0.000	0.000
478	A	1506	TRP	0	-0.006	0.001	26.583	-0.277	-0.277	0.000	0.000	0.000	0.000
479	A	1507	VAL	0	-0.026	-0.022	25.224	0.473	0.473	0.000	0.000	0.000	0.000
480	A	1508	SER	0	0.006	-0.013	23.737	-0.217	-0.217	0.000	0.000	0.000	0.000
481	A	1509	ARG	1	0.959	0.965	25.811	-9.479	-9.479	0.000	0.000	0.000	0.000
482	A	1510	PHE	0	-0.037	-0.023	25.803	-0.378	-0.378	0.000	0.000	0.000	0.000
483	A	1511	TYR	0	-0.009	0.017	25.228	0.402	0.402	0.000	0.000	0.000	0.000
484	A	1512	GLN	0	0.067	0.035	26.877	-0.235	-0.235	0.000	0.000	0.000	0.000
485	A	1513	LEU	0	-0.011	0.000	28.694	0.163	0.163	0.000	0.000	0.000	0.000
486	A	1514	LYS	1	0.826	0.899	28.232	-10.087	-10.087	0.000	0.000	0.000	0.000
487	A	1515	PRO	0	0.003	-0.004	32.700	-0.134	-0.134	0.000	0.000	0.000	0.000
488	A	1516	VAL	0	-0.003	0.000	36.238	-0.011	-0.011	0.000	0.000	0.000	0.000
489	A	1517	GLY	0	0.013	0.018	39.021	-0.122	-0.122	0.000	0.000	0.000	0.000
490	A	1518	THR	0	-0.039	-0.027	41.284	0.136	0.136	0.000	0.000	0.000	0.000
491	A	1519	ALA	0	0.023	0.022	43.010	-0.172	-0.172	0.000	0.000	0.000	0.000
492	A	1520	SER	0	-0.015	-0.007	44.728	0.037	0.037	0.000	0.000	0.000	0.000

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