FMO DATABASE

FMODB ID: NN53Q

Calculation Name: 3MZK-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MZK

Chain ID: B

ChEMBL ID:

UniProt ID: Q04491

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

Apendix: None

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	391
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6077785.559137
FMO2-HF: Nuclear repulsion	5922741.680433
FMO2-HF: Total energy	-155043.878704
FMO2-MP2: Total energy	-155498.742429

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(B:988:LEU)

Summations of interaction energy for fragment #1(B:988:LEU)

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.
-12.689	-7.615	1.213	-2.229	-4.059	0.013

Interaction energy analysis for fragmet #1(B:988:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.007

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	B	990	ARG	1	0.897	0.941	2.736	-8.866	-5.484	0.431	-1.547	-2.266	0.015
4	B	991	ARG	1	0.964	0.996	2.727	-2.137	-1.138	0.740	-0.533	-1.206	-0.002
5	B	992	GLN	0	0.026	0.021	4.352	-0.652	-0.654	-0.001	-0.013	0.015	0.000
6	B	993	PHE	0	-0.014	-0.018	3.106	-0.726	-0.031	0.043	-0.136	-0.602	0.000
7	B	994	PRO	0	0.013	-0.006	8.446	0.048	0.048	0.000	0.000	0.000	0.000
8	B	995	ILE	0	-0.041	-0.008	11.570	-0.050	-0.050	0.000	0.000	0.000	0.000
9	B	996	PHE	0	0.016	0.001	14.297	0.026	0.026	0.000	0.000	0.000	0.000
10	B	997	HIS	0	-0.002	0.012	15.895	-0.030	-0.030	0.000	0.000	0.000	0.000
11	B	998	TRP	0	0.088	0.038	20.134	0.025	0.025	0.000	0.000	0.000	0.000
12	B	999	SER	0	-0.013	-0.006	23.566	0.001	0.001	0.000	0.000	0.000	0.000
13	B	1000	ALA	0	0.033	0.010	26.425	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	1001	ALA	0	-0.025	-0.011	29.542	0.002	0.002	0.000	0.000	0.000	0.000
15	B	1002	ASN	0	0.013	0.002	30.244	0.002	0.002	0.000	0.000	0.000	0.000
16	B	1003	LYS	1	0.935	0.975	27.718	-0.011	-0.011	0.000	0.000	0.000	0.000
17	B	1004	VAL	0	0.021	0.012	22.263	-0.010	-0.010	0.000	0.000	0.000	0.000
18	B	1005	VAL	0	-0.028	-0.011	20.024	0.016	0.016	0.000	0.000	0.000	0.000
19	B	1006	TYR	0	0.002	-0.005	18.229	-0.018	-0.018	0.000	0.000	0.000	0.000
20	B	1007	ALA	0	0.005	0.000	14.964	0.027	0.027	0.000	0.000	0.000	0.000
21	B	1008	VAL	0	0.033	0.008	14.415	-0.031	-0.031	0.000	0.000	0.000	0.000
22	B	1009	PRO	0	-0.059	-0.018	10.182	0.025	0.025	0.000	0.000	0.000	0.000
23	B	1010	PRO	0	0.031	0.029	12.991	-0.042	-0.042	0.000	0.000	0.000	0.000
24	B	1011	ILE	0	-0.001	0.003	13.920	0.036	0.036	0.000	0.000	0.000	0.000
25	B	1024	VAL	0	-0.030	-0.025	16.078	0.019	0.019	0.000	0.000	0.000	0.000
26	B	1025	GLN	0	0.035	0.006	13.073	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	1026	GLU	-1	-0.824	-0.894	16.183	0.132	0.132	0.000	0.000	0.000	0.000
28	B	1027	ILE	0	-0.034	-0.016	17.443	-0.011	-0.011	0.000	0.000	0.000	0.000
29	B	1028	LYS	1	0.825	0.905	19.770	-0.118	-0.118	0.000	0.000	0.000	0.000
30	B	1029	VAL	0	0.011	-0.006	22.468	-0.013	-0.013	0.000	0.000	0.000	0.000
31	B	1030	THR	0	0.000	0.006	25.046	0.006	0.006	0.000	0.000	0.000	0.000
32	B	1031	PRO	0	0.009	0.000	27.221	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	1032	ILE	0	0.066	0.027	27.030	0.001	0.001	0.000	0.000	0.000	0.000
34	B	1033	ASP	-1	-0.789	-0.881	28.379	-0.012	-0.012	0.000	0.000	0.000	0.000
35	B	1034	GLN	0	-0.115	-0.054	28.370	0.003	0.003	0.000	0.000	0.000	0.000
36	B	1035	ILE	0	-0.084	-0.053	23.233	0.003	0.003	0.000	0.000	0.000	0.000
37	B	1036	ILE	0	-0.004	-0.001	26.092	-0.007	-0.007	0.000	0.000	0.000	0.000
38	B	1037	LYS	1	0.874	0.936	28.772	0.022	0.022	0.000	0.000	0.000	0.000
39	B	1038	PRO	0	0.058	0.029	31.979	-0.005	-0.005	0.000	0.000	0.000	0.000
40	B	1039	ASN	0	0.007	0.007	34.534	0.000	0.000	0.000	0.000	0.000	0.000
41	B	1040	ASP	-1	-0.766	-0.878	37.236	-0.021	-0.021	0.000	0.000	0.000	0.000
42	B	1041	MET	0	0.013	0.028	38.632	0.001	0.001	0.000	0.000	0.000	0.000
43	B	1042	LEU	0	0.053	0.013	35.945	0.002	0.002	0.000	0.000	0.000	0.000
44	B	1043	LYS	1	0.769	0.884	40.295	0.022	0.022	0.000	0.000	0.000	0.000
45	B	1044	SER	0	-0.055	-0.045	42.080	0.002	0.002	0.000	0.000	0.000	0.000
46	B	1045	PHE	0	-0.011	0.017	43.827	0.001	0.001	0.000	0.000	0.000	0.000
47	B	1046	PRO	0	-0.016	-0.016	45.661	0.001	0.001	0.000	0.000	0.000	0.000
48	B	1047	GLY	0	-0.074	-0.033	46.724	0.000	0.000	0.000	0.000	0.000	0.000
49	B	1048	PRO	0	0.009	0.017	46.389	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	1049	LEU	0	0.039	0.032	47.576	0.003	0.003	0.000	0.000	0.000	0.000
51	B	1050	GLY	0	0.011	0.019	49.710	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	1051	SER	0	-0.071	-0.045	50.477	0.002	0.002	0.000	0.000	0.000	0.000
53	B	1052	ALA	0	0.065	0.017	52.487	0.000	0.000	0.000	0.000	0.000	0.000
54	B	1053	LYS	1	0.856	0.942	51.336	0.025	0.025	0.000	0.000	0.000	0.000
55	B	1054	LEU	0	0.002	0.011	52.377	0.001	0.001	0.000	0.000	0.000	0.000
56	B	1055	LYS	1	0.875	0.929	55.082	0.021	0.021	0.000	0.000	0.000	0.000
57	B	1056	LYS	1	0.969	0.992	55.780	0.027	0.027	0.000	0.000	0.000	0.000
58	B	1057	LYS	1	0.876	0.937	56.408	0.017	0.017	0.000	0.000	0.000	0.000
59	B	1058	ASP	-1	-0.811	-0.911	53.099	-0.020	-0.020	0.000	0.000	0.000	0.000
60	B	1059	LEU	0	0.045	0.039	49.325	0.000	0.000	0.000	0.000	0.000	0.000
61	B	1060	THR	0	0.030	0.006	51.856	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	1061	LYS	1	0.970	0.994	53.723	0.017	0.017	0.000	0.000	0.000	0.000
63	B	1062	TRP	0	-0.009	-0.011	43.959	0.000	0.000	0.000	0.000	0.000	0.000
64	B	1063	MET	0	0.005	0.008	47.982	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	1064	GLU	-1	-0.865	-0.919	49.512	-0.023	-0.023	0.000	0.000	0.000	0.000
66	B	1065	THR	0	-0.074	-0.046	48.582	0.000	0.000	0.000	0.000	0.000	0.000
67	B	1066	THR	0	-0.019	-0.014	44.079	0.000	0.000	0.000	0.000	0.000	0.000
68	B	1067	ILE	0	0.016	0.012	45.794	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	1068	LYS	1	0.844	0.919	47.357	0.021	0.021	0.000	0.000	0.000	0.000
70	B	1069	SER	0	-0.025	-0.019	45.158	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	1070	ILE	0	0.023	0.009	41.528	0.000	0.000	0.000	0.000	0.000	0.000
72	B	1071	SER	0	-0.004	-0.009	43.099	0.000	0.000	0.000	0.000	0.000	0.000
73	B	1072	GLU	-1	-0.906	-0.933	45.381	-0.021	-0.021	0.000	0.000	0.000	0.000
74	B	1073	ASN	0	-0.110	-0.070	41.677	0.002	0.002	0.000	0.000	0.000	0.000
75	B	1074	GLU	-1	-0.820	-0.876	38.262	-0.046	-0.046	0.000	0.000	0.000	0.000
76	B	1075	SER	0	-0.020	0.002	41.604	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	1076	SER	0	-0.115	-0.083	39.428	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	1077	THR	0	-0.018	-0.010	39.865	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	1078	ASP	-1	-0.767	-0.838	41.250	-0.048	-0.048	0.000	0.000	0.000	0.000
80	B	1079	MET	0	-0.007	0.006	43.080	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	1080	THR	0	-0.023	-0.037	45.685	0.002	0.002	0.000	0.000	0.000	0.000
82	B	1081	ILE	0	0.020	0.005	42.264	0.002	0.002	0.000	0.000	0.000	0.000
83	B	1082	TRP	0	0.023	0.011	41.537	0.002	0.002	0.000	0.000	0.000	0.000
84	B	1083	GLN	0	0.056	0.015	46.700	0.000	0.000	0.000	0.000	0.000	0.000
85	B	1084	LEU	0	-0.018	0.002	48.605	0.002	0.002	0.000	0.000	0.000	0.000
86	B	1085	LEU	0	-0.022	-0.020	45.820	0.001	0.001	0.000	0.000	0.000	0.000
87	B	1086	GLU	-1	-0.894	-0.950	50.210	-0.029	-0.029	0.000	0.000	0.000	0.000
88	B	1087	MET	0	-0.030	-0.008	52.325	0.002	0.002	0.000	0.000	0.000	0.000
89	B	1088	LYS	1	0.880	0.937	52.166	0.041	0.041	0.000	0.000	0.000	0.000
90	B	1089	LEU	0	-0.005	0.012	52.130	0.001	0.001	0.000	0.000	0.000	0.000
91	B	1090	ASN	0	-0.074	-0.075	54.992	0.003	0.003	0.000	0.000	0.000	0.000
92	B	1091	ASP	-1	-0.886	-0.926	58.241	-0.027	-0.027	0.000	0.000	0.000	0.000
93	B	1092	LYS	1	0.835	0.920	58.806	0.025	0.025	0.000	0.000	0.000	0.000
94	B	1093	VAL	0	-0.021	-0.009	56.981	0.000	0.000	0.000	0.000	0.000	0.000
95	B	1094	ASN	0	0.070	0.034	59.553	0.000	0.000	0.000	0.000	0.000	0.000
96	B	1095	TRP	0	0.084	0.029	56.696	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	1096	LYS	1	0.863	0.924	59.449	0.028	0.028	0.000	0.000	0.000	0.000
98	B	1097	ASN	0	-0.034	-0.015	58.814	0.000	0.000	0.000	0.000	0.000	0.000
99	B	1098	ILE	0	0.018	0.002	53.891	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	1099	SER	0	-0.055	-0.034	54.903	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	1100	LYS	1	0.808	0.883	55.858	0.027	0.027	0.000	0.000	0.000	0.000
102	B	1101	LEU	0	-0.066	-0.010	51.019	0.000	0.000	0.000	0.000	0.000	0.000
103	B	1102	LEU	0	-0.078	-0.027	49.915	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	1103	TYR	0	-0.018	-0.043	51.423	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	1104	ASN	0	0.020	-0.004	54.023	0.002	0.002	0.000	0.000	0.000	0.000
106	B	1105	SER	0	0.067	0.021	56.433	0.000	0.000	0.000	0.000	0.000	0.000
107	B	1106	ASP	-1	-0.839	-0.911	59.485	-0.026	-0.026	0.000	0.000	0.000	0.000
108	B	1107	GLU	-1	-0.847	-0.900	55.710	-0.033	-0.033	0.000	0.000	0.000	0.000
109	B	1108	LEU	0	0.005	-0.009	59.133	0.001	0.001	0.000	0.000	0.000	0.000
110	B	1109	LEU	0	-0.010	0.000	62.143	0.001	0.001	0.000	0.000	0.000	0.000
111	B	1110	MET	0	0.005	0.011	63.407	0.001	0.001	0.000	0.000	0.000	0.000
112	B	1111	TYR	0	-0.024	-0.009	63.672	0.001	0.001	0.000	0.000	0.000	0.000
113	B	1112	LEU	0	-0.009	-0.005	65.588	0.000	0.000	0.000	0.000	0.000	0.000
114	B	1113	SER	0	-0.084	-0.032	68.207	0.001	0.001	0.000	0.000	0.000	0.000
115	B	1114	GLN	0	-0.043	-0.016	65.523	0.001	0.001	0.000	0.000	0.000	0.000
116	B	1115	PRO	0	0.001	-0.003	70.737	0.000	0.000	0.000	0.000	0.000	0.000
117	B	1116	PHE	0	0.043	0.023	70.378	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	1117	PRO	0	-0.023	-0.012	73.764	0.001	0.001	0.000	0.000	0.000	0.000
119	B	1118	ASN	0	-0.052	-0.032	76.489	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	1119	GLY	0	-0.021	-0.002	79.081	0.000	0.000	0.000	0.000	0.000	0.000
121	B	1120	ASP	-1	-0.905	-0.956	80.231	-0.019	-0.019	0.000	0.000	0.000	0.000
122	B	1121	MET	0	-0.040	-0.022	75.100	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	1122	ILE	0	-0.015	0.010	77.241	0.000	0.000	0.000	0.000	0.000	0.000
124	B	1123	PRO	0	0.004	-0.013	78.792	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	1124	ASN	0	0.000	0.000	73.968	0.000	0.000	0.000	0.000	0.000	0.000
126	B	1125	ALA	0	0.020	0.017	74.706	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	1126	TYR	0	-0.025	-0.014	74.433	0.000	0.000	0.000	0.000	0.000	0.000
128	B	1127	ARG	1	0.957	0.972	77.819	0.022	0.022	0.000	0.000	0.000	0.000
129	B	1128	LEU	0	-0.048	-0.024	79.538	0.000	0.000	0.000	0.000	0.000	0.000
130	B	1129	ASP	-1	-0.766	-0.867	82.419	-0.021	-0.021	0.000	0.000	0.000	0.000
131	B	1130	ILE	0	0.063	0.023	86.024	0.000	0.000	0.000	0.000	0.000	0.000
132	B	1131	ASN	0	-0.041	-0.032	87.918	0.000	0.000	0.000	0.000	0.000	0.000
133	B	1132	CYS	0	-0.048	-0.036	82.872	0.000	0.000	0.000	0.000	0.000	0.000
134	B	1133	GLN	0	0.015	0.011	84.504	0.000	0.000	0.000	0.000	0.000	0.000
135	B	1134	MET	0	-0.008	-0.005	85.593	0.000	0.000	0.000	0.000	0.000	0.000
136	B	1135	ARG	1	0.912	0.966	83.579	0.023	0.023	0.000	0.000	0.000	0.000
137	B	1136	VAL	0	0.035	0.018	80.917	0.000	0.000	0.000	0.000	0.000	0.000
138	B	1137	LEU	0	0.004	0.020	83.361	0.000	0.000	0.000	0.000	0.000	0.000
139	B	1138	ALA	0	0.041	0.014	85.984	0.000	0.000	0.000	0.000	0.000	0.000
140	B	1139	PHE	0	-0.015	-0.019	81.770	0.000	0.000	0.000	0.000	0.000	0.000
141	B	1140	LEU	0	-0.001	0.005	79.774	0.000	0.000	0.000	0.000	0.000	0.000
142	B	1141	GLN	0	-0.057	-0.028	83.404	0.000	0.000	0.000	0.000	0.000	0.000
143	B	1142	THR	0	-0.061	-0.034	85.361	0.000	0.000	0.000	0.000	0.000	0.000
144	B	1143	GLY	0	-0.008	0.008	82.280	0.000	0.000	0.000	0.000	0.000	0.000
145	B	1144	ASN	0	-0.017	-0.010	79.060	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	1145	HIS	0	0.058	0.013	75.792	0.000	0.000	0.000	0.000	0.000	0.000
147	B	1146	ASP	-1	-0.812	-0.897	72.462	-0.032	-0.032	0.000	0.000	0.000	0.000
148	B	1147	GLU	-1	-0.849	-0.893	75.334	-0.028	-0.028	0.000	0.000	0.000	0.000
149	B	1148	ALA	0	-0.007	-0.002	78.057	0.000	0.000	0.000	0.000	0.000	0.000
150	B	1149	LEU	0	0.019	0.008	70.747	0.000	0.000	0.000	0.000	0.000	0.000
151	B	1150	ARG	1	0.838	0.892	73.151	0.030	0.030	0.000	0.000	0.000	0.000
152	B	1151	LEU	0	-0.036	-0.013	74.838	0.000	0.000	0.000	0.000	0.000	0.000
153	B	1152	ALA	0	0.016	0.002	75.911	0.000	0.000	0.000	0.000	0.000	0.000
154	B	1153	LEU	0	0.031	0.013	70.003	0.000	0.000	0.000	0.000	0.000	0.000
155	B	1154	SER	0	-0.093	-0.029	73.331	0.000	0.000	0.000	0.000	0.000	0.000
156	B	1155	LYS	1	0.891	0.934	75.086	0.025	0.025	0.000	0.000	0.000	0.000
157	B	1156	ARG	1	0.884	0.937	70.143	0.031	0.031	0.000	0.000	0.000	0.000
158	B	1157	ASP	-1	-0.770	-0.878	74.503	-0.025	-0.025	0.000	0.000	0.000	0.000
159	B	1158	TYR	0	-0.001	-0.064	69.809	0.000	0.000	0.000	0.000	0.000	0.000
160	B	1159	ALA	0	0.008	0.024	73.274	0.000	0.000	0.000	0.000	0.000	0.000
161	B	1160	ILE	0	0.003	-0.012	75.675	0.000	0.000	0.000	0.000	0.000	0.000
162	B	1161	ALA	0	0.010	0.025	72.702	0.000	0.000	0.000	0.000	0.000	0.000
163	B	1162	LEU	0	0.020	0.017	69.092	0.000	0.000	0.000	0.000	0.000	0.000
164	B	1163	LEU	0	-0.012	0.000	72.810	0.000	0.000	0.000	0.000	0.000	0.000
165	B	1164	VAL	0	0.011	0.002	75.381	0.000	0.000	0.000	0.000	0.000	0.000
166	B	1165	GLY	0	0.034	0.010	71.748	0.000	0.000	0.000	0.000	0.000	0.000
167	B	1166	SER	0	-0.082	-0.052	71.620	0.000	0.000	0.000	0.000	0.000	0.000
168	B	1167	LEU	0	-0.071	-0.032	72.965	0.000	0.000	0.000	0.000	0.000	0.000
169	B	1168	MET	0	-0.054	-0.016	71.665	0.000	0.000	0.000	0.000	0.000	0.000
170	B	1169	GLY	0	0.009	0.021	69.063	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	1170	LYS	1	0.915	0.938	60.839	0.040	0.040	0.000	0.000	0.000	0.000
172	B	1171	ASP	-1	-0.907	-0.946	63.451	-0.039	-0.039	0.000	0.000	0.000	0.000
173	B	1172	ARG	1	0.914	0.915	64.738	0.033	0.033	0.000	0.000	0.000	0.000
174	B	1173	TRP	0	0.030	0.026	66.031	0.001	0.001	0.000	0.000	0.000	0.000
175	B	1174	SER	0	-0.007	-0.013	61.164	0.000	0.000	0.000	0.000	0.000	0.000
176	B	1175	GLU	-1	-0.825	-0.901	63.752	-0.036	-0.036	0.000	0.000	0.000	0.000
177	B	1176	VAL	0	0.005	0.002	64.736	0.000	0.000	0.000	0.000	0.000	0.000
178	B	1177	ILE	0	-0.007	-0.001	63.595	0.000	0.000	0.000	0.000	0.000	0.000
179	B	1178	GLN	0	-0.041	-0.019	59.820	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	1179	LYS	1	0.837	0.909	63.235	0.036	0.036	0.000	0.000	0.000	0.000
181	B	1180	TYR	0	-0.031	-0.016	65.959	0.001	0.001	0.000	0.000	0.000	0.000
182	B	1181	LEU	0	-0.071	-0.030	62.210	0.000	0.000	0.000	0.000	0.000	0.000
183	B	1182	TYR	0	-0.013	-0.028	56.984	0.000	0.000	0.000	0.000	0.000	0.000
184	B	1183	GLU	-1	-0.836	-0.869	63.131	-0.034	-0.034	0.000	0.000	0.000	0.000
185	B	1184	GLY	0	-0.054	-0.018	66.023	0.000	0.000	0.000	0.000	0.000	0.000
186	B	1185	PHE	0	-0.007	-0.023	66.618	0.001	0.001	0.000	0.000	0.000	0.000
187	B	1186	THR	0	0.037	0.034	61.734	0.000	0.000	0.000	0.000	0.000	0.000
188	B	1187	ALA	0	-0.044	-0.022	63.012	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	1188	GLY	0	0.030	0.031	62.298	0.000	0.000	0.000	0.000	0.000	0.000
190	B	1189	PRO	0	-0.040	-0.026	58.799	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	1190	ASN	0	-0.027	-0.011	56.069	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	1191	ASP	-1	-0.828	-0.945	55.614	-0.036	-0.036	0.000	0.000	0.000	0.000
193	B	1192	GLN	0	-0.055	-0.015	58.193	0.000	0.000	0.000	0.000	0.000	0.000
194	B	1193	LYS	1	0.793	0.879	51.657	0.049	0.049	0.000	0.000	0.000	0.000
195	B	1194	GLU	-1	-0.807	-0.908	52.945	-0.047	-0.047	0.000	0.000	0.000	0.000
196	B	1195	LEU	0	-0.014	0.002	55.875	0.000	0.000	0.000	0.000	0.000	0.000
197	B	1196	ALA	0	0.023	0.019	59.189	0.000	0.000	0.000	0.000	0.000	0.000
198	B	1197	HIS	0	0.019	0.012	54.387	0.000	0.000	0.000	0.000	0.000	0.000
199	B	1198	PHE	0	-0.003	-0.002	56.239	0.000	0.000	0.000	0.000	0.000	0.000
200	B	1199	LEU	0	0.009	0.001	57.485	0.000	0.000	0.000	0.000	0.000	0.000
201	B	1200	LEU	0	0.002	0.007	57.658	0.001	0.001	0.000	0.000	0.000	0.000
202	B	1201	LEU	0	-0.011	-0.004	53.789	0.000	0.000	0.000	0.000	0.000	0.000
203	B	1202	ILE	0	0.017	0.001	57.939	0.000	0.000	0.000	0.000	0.000	0.000
204	B	1203	PHE	0	0.000	-0.008	60.317	0.001	0.001	0.000	0.000	0.000	0.000
205	B	1204	GLN	0	-0.005	0.004	59.036	0.001	0.001	0.000	0.000	0.000	0.000
206	B	1205	VAL	0	0.004	0.001	57.147	0.000	0.000	0.000	0.000	0.000	0.000
207	B	1206	PHE	0	-0.046	-0.018	59.892	0.000	0.000	0.000	0.000	0.000	0.000
208	B	1207	VAL	0	-0.025	-0.007	62.796	0.001	0.001	0.000	0.000	0.000	0.000
209	B	1208	GLY	0	0.028	0.023	61.336	0.000	0.000	0.000	0.000	0.000	0.000
210	B	1209	ASN	0	-0.059	-0.025	59.676	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	1210	SER	0	0.066	0.039	55.571	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	1211	LYS	1	0.792	0.873	51.995	0.053	0.053	0.000	0.000	0.000	0.000
213	B	1212	MET	0	0.004	0.004	53.758	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	1213	ALA	0	0.012	-0.004	54.811	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	1214	ILE	0	-0.014	0.014	49.706	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	1215	LYS	1	0.769	0.871	49.303	0.057	0.057	0.000	0.000	0.000	0.000
217	B	1216	SER	0	-0.023	-0.017	50.418	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	1217	PHE	0	0.054	0.022	47.956	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	1218	TYR	0	-0.021	-0.011	44.255	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	1219	THR	0	-0.077	-0.028	45.841	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	1220	ASN	0	0.039	0.019	48.238	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	1221	ASN	0	0.031	-0.003	42.396	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	1222	GLU	-1	-0.841	-0.901	45.728	-0.055	-0.055	0.000	0.000	0.000	0.000
224	B	1223	THR	0	-0.005	0.001	48.240	0.001	0.001	0.000	0.000	0.000	0.000
225	B	1224	SER	0	0.018	-0.006	44.544	0.000	0.000	0.000	0.000	0.000	0.000
226	B	1225	GLN	0	-0.013	-0.014	41.987	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	1226	TRP	0	0.064	0.038	45.239	0.000	0.000	0.000	0.000	0.000	0.000
228	B	1227	ALA	0	0.031	0.015	47.984	0.001	0.001	0.000	0.000	0.000	0.000
229	B	1228	SER	0	-0.020	-0.032	43.095	0.000	0.000	0.000	0.000	0.000	0.000
230	B	1229	GLU	-1	-0.956	-0.954	44.410	-0.061	-0.061	0.000	0.000	0.000	0.000
231	B	1230	ASN	0	-0.048	-0.027	45.675	0.003	0.003	0.000	0.000	0.000	0.000
232	B	1231	TRP	0	0.058	0.018	44.348	0.003	0.003	0.000	0.000	0.000	0.000
233	B	1232	LYS	1	0.821	0.899	45.571	0.051	0.051	0.000	0.000	0.000	0.000
234	B	1233	SER	0	0.052	0.019	50.038	0.001	0.001	0.000	0.000	0.000	0.000
235	B	1234	ILE	0	-0.010	0.007	50.731	0.002	0.002	0.000	0.000	0.000	0.000
236	B	1235	VAL	0	0.016	-0.006	50.522	0.001	0.001	0.000	0.000	0.000	0.000
237	B	1236	ALA	0	0.004	0.019	53.704	0.001	0.001	0.000	0.000	0.000	0.000
238	B	1237	ALA	0	0.028	0.025	55.768	0.002	0.002	0.000	0.000	0.000	0.000
239	B	1238	VAL	0	0.006	0.009	56.654	0.001	0.001	0.000	0.000	0.000	0.000
240	B	1239	LEU	0	0.007	-0.009	54.758	0.001	0.001	0.000	0.000	0.000	0.000
241	B	1240	ILE	0	-0.046	-0.015	58.964	0.001	0.001	0.000	0.000	0.000	0.000
242	B	1241	ASN	0	-0.067	-0.046	61.578	0.002	0.002	0.000	0.000	0.000	0.000
243	B	1242	ILE	0	-0.035	0.005	59.586	0.000	0.000	0.000	0.000	0.000	0.000
244	B	1243	PRO	0	-0.041	-0.028	63.966	0.001	0.001	0.000	0.000	0.000	0.000
245	B	1244	GLU	-1	-0.813	-0.890	66.010	-0.028	-0.028	0.000	0.000	0.000	0.000
246	B	1245	ASN	0	-0.023	-0.021	67.555	0.001	0.001	0.000	0.000	0.000	0.000
247	B	1246	ASN	0	-0.052	-0.017	68.344	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	1247	GLU	-1	-0.901	-0.954	69.857	-0.022	-0.022	0.000	0.000	0.000	0.000
249	B	1248	ASP	-1	-0.935	-0.967	66.433	-0.027	-0.027	0.000	0.000	0.000	0.000
250	B	1249	PRO	0	0.000	-0.003	64.319	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	1250	LEU	0	-0.044	-0.029	59.656	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	1251	LEU	0	-0.029	0.003	60.852	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	1252	ILE	0	-0.003	0.003	56.339	0.000	0.000	0.000	0.000	0.000	0.000
254	B	1253	PRO	0	0.029	0.015	60.499	0.000	0.000	0.000	0.000	0.000	0.000
255	B	1254	PRO	0	0.058	0.021	60.154	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	1255	VAL	0	0.031	0.020	59.077	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	1256	VAL	0	0.013	-0.002	57.325	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	1257	LEU	0	-0.019	-0.002	54.303	-0.002	-0.002	0.000	0.000	0.000	0.000
259	B	1258	GLU	-1	-0.937	-0.977	54.362	-0.045	-0.045	0.000	0.000	0.000	0.000
260	B	1259	PHE	0	0.021	-0.011	53.373	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	1260	LEU	0	-0.002	0.010	51.855	-0.002	-0.002	0.000	0.000	0.000	0.000
262	B	1261	ILE	0	0.021	0.012	49.003	-0.003	-0.003	0.000	0.000	0.000	0.000
263	B	1262	GLU	-1	-0.730	-0.869	48.592	-0.060	-0.060	0.000	0.000	0.000	0.000
264	B	1263	PHE	0	-0.025	-0.007	48.469	-0.003	-0.003	0.000	0.000	0.000	0.000
265	B	1264	GLY	0	0.036	0.017	46.211	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	1265	ILE	0	-0.036	-0.011	44.320	-0.004	-0.004	0.000	0.000	0.000	0.000
267	B	1266	PHE	0	-0.018	-0.012	43.284	-0.004	-0.004	0.000	0.000	0.000	0.000
268	B	1267	LEU	0	-0.003	-0.011	42.875	-0.004	-0.004	0.000	0.000	0.000	0.000
269	B	1268	THR	0	-0.021	-0.007	38.972	-0.004	-0.004	0.000	0.000	0.000	0.000
270	B	1269	LYS	1	0.832	0.899	38.512	0.084	0.084	0.000	0.000	0.000	0.000
271	B	1270	LYS	1	0.841	0.937	38.104	0.071	0.071	0.000	0.000	0.000	0.000
272	B	1271	GLY	0	0.018	0.008	36.230	0.000	0.000	0.000	0.000	0.000	0.000
273	B	1272	LEU	0	-0.022	-0.003	36.486	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	1273	THR	0	0.049	0.004	35.907	0.005	0.005	0.000	0.000	0.000	0.000
275	B	1274	ALA	0	0.028	0.035	38.959	0.003	0.003	0.000	0.000	0.000	0.000
276	B	1275	ALA	0	0.029	0.015	40.561	0.004	0.004	0.000	0.000	0.000	0.000
277	B	1276	ALA	0	0.014	0.016	41.892	0.003	0.003	0.000	0.000	0.000	0.000
278	B	1277	SER	0	0.019	-0.008	41.100	0.002	0.002	0.000	0.000	0.000	0.000
279	B	1278	THR	0	-0.048	-0.025	43.907	0.003	0.003	0.000	0.000	0.000	0.000
280	B	1279	LEU	0	-0.008	-0.009	46.569	0.003	0.003	0.000	0.000	0.000	0.000
281	B	1280	PHE	0	0.020	0.009	43.338	0.002	0.002	0.000	0.000	0.000	0.000
282	B	1281	ILE	0	0.021	0.021	45.245	0.002	0.002	0.000	0.000	0.000	0.000
283	B	1282	ILE	0	-0.050	-0.023	49.182	0.002	0.002	0.000	0.000	0.000	0.000
284	B	1283	GLY	0	-0.011	-0.007	51.540	0.002	0.002	0.000	0.000	0.000	0.000
285	B	1284	ASN	0	-0.031	-0.010	52.081	0.001	0.001	0.000	0.000	0.000	0.000
286	B	1285	VAL	0	-0.003	0.008	48.176	0.001	0.001	0.000	0.000	0.000	0.000
287	B	1286	PRO	0	0.004	-0.003	48.931	0.000	0.000	0.000	0.000	0.000	0.000
288	B	1287	LEU	0	0.006	0.025	42.907	-0.002	-0.002	0.000	0.000	0.000	0.000
289	B	1288	SER	0	-0.102	-0.088	44.400	0.001	0.001	0.000	0.000	0.000	0.000
290	B	1289	ASN	0	-0.005	-0.021	41.244	-0.005	-0.005	0.000	0.000	0.000	0.000
291	B	1290	GLU	-1	-0.890	-0.917	42.690	-0.063	-0.063	0.000	0.000	0.000	0.000
292	B	1291	PRO	0	0.016	0.006	44.114	0.000	0.000	0.000	0.000	0.000	0.000
293	B	1292	VAL	0	-0.030	-0.002	45.377	0.003	0.003	0.000	0.000	0.000	0.000
294	B	1293	MET	0	-0.046	-0.024	47.604	0.004	0.004	0.000	0.000	0.000	0.000
295	B	1294	ALA	0	0.029	0.010	48.337	-0.002	-0.002	0.000	0.000	0.000	0.000
296	B	1295	ASP	-1	-0.837	-0.896	49.083	-0.060	-0.060	0.000	0.000	0.000	0.000
297	B	1296	SER	0	-0.027	-0.023	45.112	-0.003	-0.003	0.000	0.000	0.000	0.000
298	B	1297	ASP	-1	-0.792	-0.869	39.926	-0.087	-0.087	0.000	0.000	0.000	0.000
299	B	1298	VAL	0	-0.033	-0.019	41.129	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	1299	ILE	0	0.024	0.016	38.975	0.003	0.003	0.000	0.000	0.000	0.000
301	B	1300	PHE	0	-0.028	-0.013	41.056	-0.002	-0.002	0.000	0.000	0.000	0.000
302	B	1301	GLU	-1	-0.918	-0.962	36.617	-0.089	-0.089	0.000	0.000	0.000	0.000
303	B	1302	SER	0	-0.008	-0.026	37.606	0.000	0.000	0.000	0.000	0.000	0.000
304	B	1303	ILE	0	-0.062	-0.025	39.999	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	1304	GLY	0	0.029	0.019	37.663	0.001	0.001	0.000	0.000	0.000	0.000
306	B	1305	ASN	0	-0.012	-0.014	30.309	0.000	0.000	0.000	0.000	0.000	0.000
307	B	1306	MET	0	0.079	0.051	34.075	0.004	0.004	0.000	0.000	0.000	0.000
308	B	1307	ASN	0	-0.019	-0.007	28.986	0.007	0.007	0.000	0.000	0.000	0.000
309	B	1308	THR	0	-0.045	-0.013	32.351	0.004	0.004	0.000	0.000	0.000	0.000
310	B	1309	PHE	0	0.046	0.003	32.422	0.003	0.003	0.000	0.000	0.000	0.000
311	B	1310	GLU	-1	-0.840	-0.934	36.227	-0.059	-0.059	0.000	0.000	0.000	0.000
312	B	1311	SER	0	0.028	0.029	36.691	0.003	0.003	0.000	0.000	0.000	0.000
313	B	1312	ILE	0	-0.022	0.000	35.179	0.003	0.003	0.000	0.000	0.000	0.000
314	B	1313	LEU	0	-0.050	-0.025	39.285	0.003	0.003	0.000	0.000	0.000	0.000
315	B	1314	TRP	0	0.012	-0.018	39.694	0.002	0.002	0.000	0.000	0.000	0.000
316	B	1315	ASP	-1	-0.719	-0.833	40.638	-0.061	-0.061	0.000	0.000	0.000	0.000
317	B	1316	GLU	-1	-0.777	-0.878	43.482	-0.039	-0.039	0.000	0.000	0.000	0.000
318	B	1317	ILE	0	-0.024	-0.029	45.422	0.003	0.003	0.000	0.000	0.000	0.000
319	B	1318	TYR	0	-0.016	-0.031	46.630	0.003	0.003	0.000	0.000	0.000	0.000
320	B	1319	GLU	-1	-0.818	-0.899	47.202	-0.044	-0.044	0.000	0.000	0.000	0.000
321	B	1320	TYR	0	-0.038	-0.033	49.106	0.002	0.002	0.000	0.000	0.000	0.000
322	B	1321	ILE	0	-0.010	0.015	50.846	0.002	0.002	0.000	0.000	0.000	0.000
323	B	1322	PHE	0	0.004	0.000	51.287	0.001	0.001	0.000	0.000	0.000	0.000
324	B	1323	SER	0	-0.119	-0.073	53.323	0.001	0.001	0.000	0.000	0.000	0.000
325	B	1324	TYR	0	0.012	0.006	55.112	0.002	0.002	0.000	0.000	0.000	0.000
326	B	1325	ASP	-1	-0.802	-0.863	57.457	-0.032	-0.032	0.000	0.000	0.000	0.000
327	B	1326	PRO	0	0.040	0.025	58.160	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	1327	LYS	1	0.840	0.886	59.557	0.033	0.033	0.000	0.000	0.000	0.000
329	B	1328	PHE	0	0.002	0.020	50.124	-0.001	-0.001	0.000	0.000	0.000	0.000
330	B	1329	LYS	1	0.769	0.867	53.768	0.034	0.034	0.000	0.000	0.000	0.000
331	B	1330	GLY	0	0.018	0.022	50.133	0.000	0.000	0.000	0.000	0.000	0.000
332	B	1331	PHE	0	0.017	0.009	45.757	0.000	0.000	0.000	0.000	0.000	0.000
333	B	1332	SER	0	0.025	-0.015	45.354	0.000	0.000	0.000	0.000	0.000	0.000
334	B	1333	SER	0	0.009	0.021	41.663	0.000	0.000	0.000	0.000	0.000	0.000
335	B	1334	ILE	0	0.072	0.049	40.422	-0.003	-0.003	0.000	0.000	0.000	0.000
336	B	1335	LEU	0	-0.043	-0.024	40.970	0.001	0.001	0.000	0.000	0.000	0.000
337	B	1336	PRO	0	0.018	-0.002	36.658	0.001	0.001	0.000	0.000	0.000	0.000
338	B	1337	GLN	0	0.042	-0.001	36.721	-0.002	-0.002	0.000	0.000	0.000	0.000
339	B	1338	LYS	1	0.826	0.907	37.805	0.046	0.046	0.000	0.000	0.000	0.000
340	B	1339	ILE	0	-0.024	-0.009	36.621	0.003	0.003	0.000	0.000	0.000	0.000
341	B	1340	TYR	0	-0.035	-0.026	30.908	0.001	0.001	0.000	0.000	0.000	0.000
342	B	1341	HIS	0	0.030	0.019	34.997	-0.001	-0.001	0.000	0.000	0.000	0.000
343	B	1342	ALA	0	0.000	-0.012	37.368	0.003	0.003	0.000	0.000	0.000	0.000
344	B	1343	SER	0	-0.019	-0.013	32.409	0.003	0.003	0.000	0.000	0.000	0.000
345	B	1344	LEU	0	0.029	0.019	31.414	0.002	0.002	0.000	0.000	0.000	0.000
346	B	1345	LEU	0	-0.049	-0.008	34.393	0.004	0.004	0.000	0.000	0.000	0.000
347	B	1346	GLN	0	0.036	0.024	33.896	0.005	0.005	0.000	0.000	0.000	0.000
348	B	1347	GLU	-1	-0.848	-0.912	29.706	-0.062	-0.062	0.000	0.000	0.000	0.000
349	B	1348	GLN	0	-0.090	-0.052	32.842	0.004	0.004	0.000	0.000	0.000	0.000
350	B	1349	GLY	0	-0.001	-0.001	35.092	0.004	0.004	0.000	0.000	0.000	0.000
351	B	1350	LEU	0	-0.045	-0.014	37.239	0.004	0.004	0.000	0.000	0.000	0.000
352	B	1351	ASN	0	0.042	0.003	38.459	-0.002	-0.002	0.000	0.000	0.000	0.000
353	B	1352	SER	0	-0.017	-0.002	41.241	-0.001	-0.001	0.000	0.000	0.000	0.000
354	B	1353	LEU	0	0.013	-0.010	42.867	0.000	0.000	0.000	0.000	0.000	0.000
355	B	1354	GLY	0	0.069	0.041	41.154	-0.002	-0.002	0.000	0.000	0.000	0.000
356	B	1355	THR	0	0.054	0.023	41.869	-0.002	-0.002	0.000	0.000	0.000	0.000
357	B	1356	LYS	1	0.886	0.956	44.528	0.021	0.021	0.000	0.000	0.000	0.000
358	B	1357	TYR	0	0.002	-0.020	42.722	0.000	0.000	0.000	0.000	0.000	0.000
359	B	1358	THR	0	0.069	0.034	41.155	-0.001	-0.001	0.000	0.000	0.000	0.000
360	B	1359	ASP	-1	-0.905	-0.938	43.814	-0.026	-0.026	0.000	0.000	0.000	0.000
361	B	1360	TYR	0	-0.053	-0.034	46.829	0.000	0.000	0.000	0.000	0.000	0.000
362	B	1361	LEU	0	0.060	0.017	41.967	0.000	0.000	0.000	0.000	0.000	0.000
363	B	1362	SER	0	0.005	-0.001	46.016	-0.001	-0.001	0.000	0.000	0.000	0.000
364	B	1363	SER	0	-0.150	-0.074	47.265	0.000	0.000	0.000	0.000	0.000	0.000
365	B	1364	SER	0	0.028	0.008	47.237	0.000	0.000	0.000	0.000	0.000	0.000
366	B	1365	VAL	0	0.045	0.025	43.968	-0.001	-0.001	0.000	0.000	0.000	0.000
367	B	1366	ARG	1	0.922	0.940	47.334	0.030	0.030	0.000	0.000	0.000	0.000
368	B	1367	LYS	1	0.897	0.970	50.138	0.034	0.034	0.000	0.000	0.000	0.000
369	B	1368	LEU	0	0.066	0.054	46.357	0.000	0.000	0.000	0.000	0.000	0.000
370	B	1369	PRO	0	0.061	0.026	49.338	0.002	0.002	0.000	0.000	0.000	0.000
371	B	1370	LYS	1	0.803	0.890	48.537	0.036	0.036	0.000	0.000	0.000	0.000
372	B	1371	LYS	1	0.905	0.943	47.721	0.047	0.047	0.000	0.000	0.000	0.000
373	B	1372	ASP	-1	-0.848	-0.899	45.820	-0.052	-0.052	0.000	0.000	0.000	0.000
374	B	1373	ILE	0	0.058	0.012	39.704	0.000	0.000	0.000	0.000	0.000	0.000
375	B	1374	LEU	0	0.049	0.019	40.732	0.000	0.000	0.000	0.000	0.000	0.000
376	B	1375	THR	0	-0.001	-0.005	41.627	0.000	0.000	0.000	0.000	0.000	0.000
377	B	1376	ILE	0	0.015	0.022	40.767	0.001	0.001	0.000	0.000	0.000	0.000
378	B	1377	ASN	0	0.012	0.016	37.098	-0.001	-0.001	0.000	0.000	0.000	0.000
379	B	1378	LEU	0	0.072	0.041	38.473	0.000	0.000	0.000	0.000	0.000	0.000
380	B	1379	THR	0	-0.036	-0.029	40.270	0.003	0.003	0.000	0.000	0.000	0.000
381	B	1380	ARG	1	0.816	0.896	33.827	0.078	0.078	0.000	0.000	0.000	0.000
382	B	1381	GLU	-1	-0.849	-0.922	34.461	-0.078	-0.078	0.000	0.000	0.000	0.000
383	B	1382	LEU	0	-0.018	0.002	36.864	0.001	0.001	0.000	0.000	0.000	0.000
384	B	1383	SER	0	-0.021	-0.027	39.578	0.004	0.004	0.000	0.000	0.000	0.000
385	B	1384	GLU	-1	-0.930	-0.941	33.187	-0.050	-0.050	0.000	0.000	0.000	0.000
386	B	1385	VAL	0	-0.009	-0.016	34.995	0.003	0.003	0.000	0.000	0.000	0.000
387	B	1386	ALA	0	0.002	-0.007	36.917	0.003	0.003	0.000	0.000	0.000	0.000
388	B	1387	SER	0	-0.043	-0.031	37.495	0.004	0.004	0.000	0.000	0.000	0.000
389	B	1388	ARG	1	0.806	0.899	31.862	0.059	0.059	0.000	0.000	0.000	0.000
390	B	1389	LEU	0	-0.077	-0.010	36.547	0.003	0.003	0.000	0.000	0.000	0.000
391	B	1390	SER	0	-0.064	-0.026	39.220	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:988:LEU)