FMO DATABASE

FMODB ID: 893JY

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	391
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6076971.549151
FMO2-HF: Nuclear repulsion	5921929.088688
FMO2-HF: Total energy	-155042.460463
FMO2-MP2: Total energy	-155497.351043

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.
-13.22	-8.055	1.403	-2.37	-4.198	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 : 0.028 / q_NPA : 0.008

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	0.896	0.943	2.735	-9.271	-5.882	0.432	-1.545	-2.277	0.015
4	B	991	ARG	1	0.968	0.996	2.568	-2.452	-1.292	0.949	-0.695	-1.414	-0.002
5	B	992	GLN	0	0.024	0.017	4.350	-0.548	-0.544	-0.001	-0.013	0.010	0.000
6	B	993	PHE	0	-0.003	-0.010	3.323	-0.652	-0.040	0.023	-0.117	-0.517	0.000
7	B	994	PRO	0	0.015	-0.007	8.425	0.055	0.055	0.000	0.000	0.000	0.000
8	B	995	ILE	0	-0.037	-0.007	11.518	-0.044	-0.044	0.000	0.000	0.000	0.000
9	B	996	PHE	0	0.014	-0.004	14.244	0.023	0.023	0.000	0.000	0.000	0.000
10	B	997	HIS	0	-0.004	0.010	16.078	-0.029	-0.029	0.000	0.000	0.000	0.000
11	B	998	TRP	0	0.093	0.045	20.077	0.022	0.022	0.000	0.000	0.000	0.000
12	B	999	SER	0	-0.021	-0.008	23.503	0.002	0.002	0.000	0.000	0.000	0.000
13	B	1000	ALA	0	0.039	0.015	26.411	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	1001	ALA	0	-0.034	-0.017	29.532	0.002	0.002	0.000	0.000	0.000	0.000
15	B	1002	ASN	0	0.028	0.016	30.226	0.002	0.002	0.000	0.000	0.000	0.000
16	B	1003	LYS	1	0.924	0.967	27.719	-0.012	-0.012	0.000	0.000	0.000	0.000
17	B	1004	VAL	0	0.030	0.019	22.191	-0.008	-0.008	0.000	0.000	0.000	0.000
18	B	1005	VAL	0	-0.021	-0.008	19.933	0.015	0.015	0.000	0.000	0.000	0.000
19	B	1006	TYR	0	-0.015	-0.015	18.128	-0.017	-0.017	0.000	0.000	0.000	0.000
20	B	1007	ALA	0	0.017	0.006	14.921	0.025	0.025	0.000	0.000	0.000	0.000
21	B	1008	VAL	0	0.024	0.005	14.405	-0.031	-0.031	0.000	0.000	0.000	0.000
22	B	1009	PRO	0	-0.065	-0.037	10.197	0.029	0.029	0.000	0.000	0.000	0.000
23	B	1010	PRO	0	0.041	0.034	12.846	-0.042	-0.042	0.000	0.000	0.000	0.000
24	B	1011	ILE	0	0.001	0.003	13.915	0.031	0.031	0.000	0.000	0.000	0.000
25	B	1024	VAL	0	-0.026	-0.023	16.049	0.019	0.019	0.000	0.000	0.000	0.000
26	B	1025	GLN	0	0.012	0.011	12.684	-0.028	-0.028	0.000	0.000	0.000	0.000
27	B	1026	GLU	-1	-0.929	-0.957	16.174	0.132	0.132	0.000	0.000	0.000	0.000
28	B	1027	ILE	0	-0.027	-0.013	17.636	-0.012	-0.012	0.000	0.000	0.000	0.000
29	B	1028	LYS	1	0.944	0.976	19.754	-0.085	-0.085	0.000	0.000	0.000	0.000
30	B	1029	VAL	0	0.008	-0.008	22.448	-0.011	-0.011	0.000	0.000	0.000	0.000
31	B	1030	THR	0	-0.008	-0.003	24.998	0.005	0.005	0.000	0.000	0.000	0.000
32	B	1031	PRO	0	-0.001	0.000	27.169	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	1032	ILE	0	0.079	0.034	27.095	0.001	0.001	0.000	0.000	0.000	0.000
34	B	1033	ASP	-1	-0.835	-0.911	28.332	-0.016	-0.016	0.000	0.000	0.000	0.000
35	B	1034	GLN	0	-0.053	-0.020	28.210	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	1035	ILE	0	-0.101	-0.060	23.143	0.002	0.002	0.000	0.000	0.000	0.000
37	B	1036	ILE	0	0.006	0.004	26.342	-0.007	-0.007	0.000	0.000	0.000	0.000
38	B	1037	LYS	1	0.881	0.943	28.728	0.027	0.027	0.000	0.000	0.000	0.000
39	B	1038	PRO	0	0.057	0.028	31.938	-0.005	-0.005	0.000	0.000	0.000	0.000
40	B	1039	ASN	0	0.001	-0.001	34.241	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	1040	ASP	-1	-0.769	-0.880	37.185	-0.022	-0.022	0.000	0.000	0.000	0.000
42	B	1041	MET	0	0.022	0.024	38.594	0.001	0.001	0.000	0.000	0.000	0.000
43	B	1042	LEU	0	0.053	0.017	35.952	0.002	0.002	0.000	0.000	0.000	0.000
44	B	1043	LYS	1	0.765	0.888	40.242	0.023	0.023	0.000	0.000	0.000	0.000
45	B	1044	SER	0	-0.053	-0.038	42.025	0.002	0.002	0.000	0.000	0.000	0.000
46	B	1045	PHE	0	0.000	0.020	43.792	0.001	0.001	0.000	0.000	0.000	0.000
47	B	1046	PRO	0	-0.010	-0.011	45.608	0.001	0.001	0.000	0.000	0.000	0.000
48	B	1047	GLY	0	-0.086	-0.042	46.666	0.000	0.000	0.000	0.000	0.000	0.000
49	B	1048	PRO	0	-0.008	0.009	46.162	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	1049	LEU	0	0.049	0.029	47.519	0.003	0.003	0.000	0.000	0.000	0.000
51	B	1050	GLY	0	0.008	0.017	49.655	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	1051	SER	0	-0.070	-0.037	50.525	0.002	0.002	0.000	0.000	0.000	0.000
53	B	1052	ALA	0	0.062	0.011	52.430	0.000	0.000	0.000	0.000	0.000	0.000
54	B	1053	LYS	1	0.847	0.940	51.529	0.024	0.024	0.000	0.000	0.000	0.000
55	B	1054	LEU	0	0.017	0.012	52.327	0.001	0.001	0.000	0.000	0.000	0.000
56	B	1055	LYS	1	0.862	0.920	55.026	0.020	0.020	0.000	0.000	0.000	0.000
57	B	1056	LYS	1	0.983	1.002	55.727	0.025	0.025	0.000	0.000	0.000	0.000
58	B	1057	LYS	1	0.933	0.983	56.356	0.016	0.016	0.000	0.000	0.000	0.000
59	B	1058	ASP	-1	-0.846	-0.940	53.043	-0.020	-0.020	0.000	0.000	0.000	0.000
60	B	1059	LEU	0	0.041	0.035	49.419	0.000	0.000	0.000	0.000	0.000	0.000
61	B	1060	THR	0	0.042	0.011	51.807	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	1061	LYS	1	0.964	0.986	53.755	0.018	0.018	0.000	0.000	0.000	0.000
63	B	1062	TRP	0	-0.012	-0.014	43.926	0.000	0.000	0.000	0.000	0.000	0.000
64	B	1063	MET	0	0.013	0.014	47.832	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	1064	GLU	-1	-0.889	-0.926	49.467	-0.023	-0.023	0.000	0.000	0.000	0.000
66	B	1065	THR	0	-0.062	-0.039	48.347	0.000	0.000	0.000	0.000	0.000	0.000
67	B	1066	THR	0	-0.014	-0.013	44.057	0.000	0.000	0.000	0.000	0.000	0.000
68	B	1067	ILE	0	0.005	0.009	45.750	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	1068	LYS	1	0.903	0.983	47.317	0.020	0.020	0.000	0.000	0.000	0.000
70	B	1069	SER	0	-0.025	-0.030	44.907	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	1070	ILE	0	0.000	0.001	41.656	0.000	0.000	0.000	0.000	0.000	0.000
72	B	1071	SER	0	-0.022	-0.020	43.061	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	1072	GLU	-1	-0.956	-0.986	45.346	-0.023	-0.023	0.000	0.000	0.000	0.000
74	B	1073	ASN	0	-0.085	-0.058	41.712	0.002	0.002	0.000	0.000	0.000	0.000
75	B	1074	GLU	-1	-0.889	-0.925	38.227	-0.046	-0.046	0.000	0.000	0.000	0.000
76	B	1075	SER	0	0.008	0.009	41.570	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	1076	SER	0	-0.104	-0.059	39.506	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	1077	THR	0	0.011	0.009	39.875	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	1078	ASP	-1	-0.812	-0.896	41.218	-0.048	-0.048	0.000	0.000	0.000	0.000
80	B	1079	MET	0	-0.014	-0.005	43.045	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	1080	THR	0	-0.002	-0.007	45.649	0.002	0.002	0.000	0.000	0.000	0.000
82	B	1081	ILE	0	0.019	0.003	42.241	0.002	0.002	0.000	0.000	0.000	0.000
83	B	1082	TRP	0	0.019	0.012	41.583	0.002	0.002	0.000	0.000	0.000	0.000
84	B	1083	GLN	0	0.056	0.013	46.659	0.000	0.000	0.000	0.000	0.000	0.000
85	B	1084	LEU	0	-0.017	0.002	48.809	0.002	0.002	0.000	0.000	0.000	0.000
86	B	1085	LEU	0	-0.016	-0.021	45.878	0.001	0.001	0.000	0.000	0.000	0.000
87	B	1086	GLU	-1	-0.913	-0.956	50.167	-0.028	-0.028	0.000	0.000	0.000	0.000
88	B	1087	MET	0	-0.057	-0.016	52.281	0.001	0.001	0.000	0.000	0.000	0.000
89	B	1088	LYS	1	0.836	0.914	52.016	0.039	0.039	0.000	0.000	0.000	0.000
90	B	1089	LEU	0	-0.014	0.011	52.072	0.001	0.001	0.000	0.000	0.000	0.000
91	B	1090	ASN	0	-0.045	-0.054	54.946	0.002	0.002	0.000	0.000	0.000	0.000
92	B	1091	ASP	-1	-0.902	-0.935	58.195	-0.026	-0.026	0.000	0.000	0.000	0.000
93	B	1092	LYS	1	0.864	0.940	59.310	0.025	0.025	0.000	0.000	0.000	0.000
94	B	1093	VAL	0	-0.008	-0.016	56.918	0.000	0.000	0.000	0.000	0.000	0.000
95	B	1094	ASN	0	0.080	0.046	59.513	0.000	0.000	0.000	0.000	0.000	0.000
96	B	1095	TRP	0	0.113	0.036	56.620	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	1096	LYS	1	0.878	0.930	59.416	0.027	0.027	0.000	0.000	0.000	0.000
98	B	1097	ASN	0	-0.047	-0.028	58.874	0.000	0.000	0.000	0.000	0.000	0.000
99	B	1098	ILE	0	0.040	0.012	53.908	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	1099	SER	0	-0.058	-0.033	54.870	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	1100	LYS	1	0.802	0.883	55.828	0.027	0.027	0.000	0.000	0.000	0.000
102	B	1101	LEU	0	-0.060	-0.007	51.038	0.000	0.000	0.000	0.000	0.000	0.000
103	B	1102	LEU	0	-0.070	-0.023	49.973	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	1103	TYR	0	0.031	-0.004	51.395	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	1104	ASN	0	0.079	0.029	53.997	0.002	0.002	0.000	0.000	0.000	0.000
106	B	1105	SER	0	0.037	0.009	56.406	0.000	0.000	0.000	0.000	0.000	0.000
107	B	1106	ASP	-1	-0.806	-0.899	59.460	-0.026	-0.026	0.000	0.000	0.000	0.000
108	B	1107	GLU	-1	-0.953	-0.977	55.206	-0.033	-0.033	0.000	0.000	0.000	0.000
109	B	1108	LEU	0	-0.002	-0.012	59.260	0.001	0.001	0.000	0.000	0.000	0.000
110	B	1109	LEU	0	-0.012	0.000	62.123	0.001	0.001	0.000	0.000	0.000	0.000
111	B	1110	MET	0	0.000	0.010	63.138	0.001	0.001	0.000	0.000	0.000	0.000
112	B	1111	TYR	0	-0.016	0.003	63.625	0.001	0.001	0.000	0.000	0.000	0.000
113	B	1112	LEU	0	-0.007	-0.006	65.571	0.000	0.000	0.000	0.000	0.000	0.000
114	B	1113	SER	0	-0.089	-0.041	68.189	0.001	0.001	0.000	0.000	0.000	0.000
115	B	1114	GLN	0	-0.053	-0.021	65.519	0.001	0.001	0.000	0.000	0.000	0.000
116	B	1115	PRO	0	0.008	0.001	70.722	0.000	0.000	0.000	0.000	0.000	0.000
117	B	1116	PHE	0	0.047	0.022	70.834	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	1117	PRO	0	-0.028	-0.016	73.690	0.001	0.001	0.000	0.000	0.000	0.000
119	B	1118	ASN	0	-0.056	-0.027	76.477	0.000	0.000	0.000	0.000	0.000	0.000
120	B	1119	GLY	0	-0.015	-0.002	79.069	0.000	0.000	0.000	0.000	0.000	0.000
121	B	1120	ASP	-1	-0.895	-0.946	80.221	-0.019	-0.019	0.000	0.000	0.000	0.000
122	B	1121	MET	0	-0.037	-0.029	75.047	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	1122	ILE	0	-0.038	-0.001	77.287	0.000	0.000	0.000	0.000	0.000	0.000
124	B	1123	PRO	0	0.005	-0.010	78.787	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	1124	ASN	0	0.016	0.008	73.367	0.000	0.000	0.000	0.000	0.000	0.000
126	B	1125	ALA	0	0.013	0.014	74.702	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	1126	TYR	0	-0.023	-0.016	74.865	0.000	0.000	0.000	0.000	0.000	0.000
128	B	1127	ARG	1	0.961	0.972	77.811	0.021	0.021	0.000	0.000	0.000	0.000
129	B	1128	LEU	0	-0.060	-0.034	79.571	0.000	0.000	0.000	0.000	0.000	0.000
130	B	1129	ASP	-1	-0.823	-0.883	82.412	-0.021	-0.021	0.000	0.000	0.000	0.000
131	B	1130	ILE	0	0.077	0.019	86.017	0.000	0.000	0.000	0.000	0.000	0.000
132	B	1131	ASN	0	0.022	0.003	88.010	0.000	0.000	0.000	0.000	0.000	0.000
133	B	1132	CYS	0	-0.068	-0.048	82.873	0.000	0.000	0.000	0.000	0.000	0.000
134	B	1133	GLN	0	0.021	0.011	84.496	0.000	0.000	0.000	0.000	0.000	0.000
135	B	1134	MET	0	-0.007	-0.006	85.583	0.000	0.000	0.000	0.000	0.000	0.000
136	B	1135	ARG	1	0.908	0.964	83.500	0.022	0.022	0.000	0.000	0.000	0.000
137	B	1136	VAL	0	0.034	0.020	81.048	0.000	0.000	0.000	0.000	0.000	0.000
138	B	1137	LEU	0	0.007	0.022	83.351	0.000	0.000	0.000	0.000	0.000	0.000
139	B	1138	ALA	0	0.041	0.010	85.972	0.000	0.000	0.000	0.000	0.000	0.000
140	B	1139	PHE	0	-0.009	-0.019	81.818	0.000	0.000	0.000	0.000	0.000	0.000
141	B	1140	LEU	0	-0.008	0.003	79.878	0.000	0.000	0.000	0.000	0.000	0.000
142	B	1141	GLN	0	-0.068	-0.034	83.391	0.000	0.000	0.000	0.000	0.000	0.000
143	B	1142	THR	0	-0.066	-0.032	85.071	0.000	0.000	0.000	0.000	0.000	0.000
144	B	1143	GLY	0	-0.004	0.007	82.264	0.000	0.000	0.000	0.000	0.000	0.000
145	B	1144	ASN	0	-0.011	-0.003	79.061	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	1145	HIS	0	0.049	0.002	75.738	0.000	0.000	0.000	0.000	0.000	0.000
147	B	1146	ASP	-1	-0.879	-0.943	73.096	-0.030	-0.030	0.000	0.000	0.000	0.000
148	B	1147	GLU	-1	-0.864	-0.920	75.324	-0.027	-0.027	0.000	0.000	0.000	0.000
149	B	1148	ALA	0	-0.021	-0.006	78.049	0.000	0.000	0.000	0.000	0.000	0.000
150	B	1149	LEU	0	0.020	0.009	70.675	0.000	0.000	0.000	0.000	0.000	0.000
151	B	1150	ARG	1	0.858	0.912	73.027	0.028	0.028	0.000	0.000	0.000	0.000
152	B	1151	LEU	0	-0.043	-0.019	74.831	0.000	0.000	0.000	0.000	0.000	0.000
153	B	1152	ALA	0	0.016	0.002	75.891	0.000	0.000	0.000	0.000	0.000	0.000
154	B	1153	LEU	0	0.018	0.006	69.839	0.000	0.000	0.000	0.000	0.000	0.000
155	B	1154	SER	0	-0.082	-0.024	73.327	0.000	0.000	0.000	0.000	0.000	0.000
156	B	1155	LYS	1	0.902	0.942	75.083	0.024	0.024	0.000	0.000	0.000	0.000
157	B	1156	ARG	1	0.875	0.941	69.832	0.030	0.030	0.000	0.000	0.000	0.000
158	B	1157	ASP	-1	-0.757	-0.866	74.497	-0.024	-0.024	0.000	0.000	0.000	0.000
159	B	1158	TYR	0	0.002	-0.081	69.629	0.000	0.000	0.000	0.000	0.000	0.000
160	B	1159	ALA	0	0.025	0.033	73.262	0.000	0.000	0.000	0.000	0.000	0.000
161	B	1160	ILE	0	0.013	-0.009	75.661	0.000	0.000	0.000	0.000	0.000	0.000
162	B	1161	ALA	0	-0.018	0.018	72.659	0.000	0.000	0.000	0.000	0.000	0.000
163	B	1162	LEU	0	0.020	0.016	69.236	0.000	0.000	0.000	0.000	0.000	0.000
164	B	1163	LEU	0	-0.013	0.001	72.795	0.000	0.000	0.000	0.000	0.000	0.000
165	B	1164	VAL	0	0.008	0.013	75.258	0.000	0.000	0.000	0.000	0.000	0.000
166	B	1165	GLY	0	0.027	0.005	71.733	0.000	0.000	0.000	0.000	0.000	0.000
167	B	1166	SER	0	-0.085	-0.065	71.603	0.000	0.000	0.000	0.000	0.000	0.000
168	B	1167	LEU	0	-0.065	-0.030	72.947	0.000	0.000	0.000	0.000	0.000	0.000
169	B	1168	MET	0	-0.058	-0.015	71.713	0.000	0.000	0.000	0.000	0.000	0.000
170	B	1169	GLY	0	0.013	0.023	69.045	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	1170	LYS	1	0.963	0.972	60.879	0.039	0.039	0.000	0.000	0.000	0.000
172	B	1171	ASP	-1	-0.902	-0.942	63.853	-0.038	-0.038	0.000	0.000	0.000	0.000
173	B	1172	ARG	1	0.991	0.971	64.723	0.032	0.032	0.000	0.000	0.000	0.000
174	B	1173	TRP	0	0.045	0.036	65.813	0.000	0.000	0.000	0.000	0.000	0.000
175	B	1174	SER	0	-0.004	-0.005	61.158	0.000	0.000	0.000	0.000	0.000	0.000
176	B	1175	GLU	-1	-0.820	-0.894	63.734	-0.034	-0.034	0.000	0.000	0.000	0.000
177	B	1176	VAL	0	0.001	-0.002	64.725	0.000	0.000	0.000	0.000	0.000	0.000
178	B	1177	ILE	0	-0.025	-0.008	63.701	0.000	0.000	0.000	0.000	0.000	0.000
179	B	1178	GLN	0	-0.036	-0.016	59.119	0.000	0.000	0.000	0.000	0.000	0.000
180	B	1179	LYS	1	0.854	0.912	63.225	0.034	0.034	0.000	0.000	0.000	0.000
181	B	1180	TYR	0	-0.015	-0.009	65.952	0.000	0.000	0.000	0.000	0.000	0.000
182	B	1181	LEU	0	-0.076	-0.031	62.030	0.000	0.000	0.000	0.000	0.000	0.000
183	B	1182	TYR	0	-0.020	-0.030	56.758	0.000	0.000	0.000	0.000	0.000	0.000
184	B	1183	GLU	-1	-0.880	-0.873	63.125	-0.033	-0.033	0.000	0.000	0.000	0.000
185	B	1184	GLY	0	-0.041	-0.016	66.036	0.000	0.000	0.000	0.000	0.000	0.000
186	B	1185	PHE	0	-0.008	-0.024	66.589	0.001	0.001	0.000	0.000	0.000	0.000
187	B	1186	THR	0	0.041	0.037	61.662	0.000	0.000	0.000	0.000	0.000	0.000
188	B	1187	ALA	0	-0.028	-0.017	62.962	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	1188	GLY	0	0.026	0.030	62.360	0.000	0.000	0.000	0.000	0.000	0.000
190	B	1189	PRO	0	-0.040	-0.025	58.889	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	1190	ASN	0	-0.027	-0.012	56.166	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	1191	ASP	-1	-0.819	-0.939	55.670	-0.036	-0.036	0.000	0.000	0.000	0.000
193	B	1192	GLN	0	-0.062	-0.017	58.188	0.000	0.000	0.000	0.000	0.000	0.000
194	B	1193	LYS	1	0.817	0.885	51.746	0.048	0.048	0.000	0.000	0.000	0.000
195	B	1194	GLU	-1	-0.792	-0.894	53.049	-0.046	-0.046	0.000	0.000	0.000	0.000
196	B	1195	LEU	0	-0.009	-0.005	55.865	0.000	0.000	0.000	0.000	0.000	0.000
197	B	1196	ALA	0	0.013	0.019	59.122	0.000	0.000	0.000	0.000	0.000	0.000
198	B	1197	HIS	0	-0.012	-0.003	53.979	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	1198	PHE	0	0.001	-0.004	55.956	0.000	0.000	0.000	0.000	0.000	0.000
200	B	1199	LEU	0	0.020	0.005	57.470	0.000	0.000	0.000	0.000	0.000	0.000
201	B	1200	LEU	0	-0.001	0.007	57.775	0.001	0.001	0.000	0.000	0.000	0.000
202	B	1201	LEU	0	-0.008	-0.005	53.854	0.000	0.000	0.000	0.000	0.000	0.000
203	B	1202	ILE	0	0.025	0.004	57.920	0.000	0.000	0.000	0.000	0.000	0.000
204	B	1203	PHE	0	0.003	-0.008	60.296	0.001	0.001	0.000	0.000	0.000	0.000
205	B	1204	GLN	0	-0.033	-0.015	58.983	0.001	0.001	0.000	0.000	0.000	0.000
206	B	1205	VAL	0	0.005	0.001	57.090	0.000	0.000	0.000	0.000	0.000	0.000
207	B	1206	PHE	0	-0.056	-0.022	59.869	0.000	0.000	0.000	0.000	0.000	0.000
208	B	1207	VAL	0	-0.024	-0.005	62.777	0.001	0.001	0.000	0.000	0.000	0.000
209	B	1208	GLY	0	0.015	0.014	61.309	0.000	0.000	0.000	0.000	0.000	0.000
210	B	1209	ASN	0	-0.065	-0.038	59.631	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	1210	SER	0	0.058	0.037	55.504	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	1211	LYS	1	0.802	0.885	51.694	0.050	0.050	0.000	0.000	0.000	0.000
213	B	1212	MET	0	0.008	0.001	53.739	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	1213	ALA	0	0.007	-0.007	54.795	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	1214	ILE	0	-0.004	0.036	49.554	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	1215	LYS	1	0.822	0.914	49.238	0.055	0.055	0.000	0.000	0.000	0.000
217	B	1216	SER	0	-0.035	-0.041	50.405	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	1217	PHE	0	0.054	0.027	47.906	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	1218	TYR	0	-0.021	-0.011	44.012	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	1219	THR	0	-0.074	-0.030	45.832	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	1220	ASN	0	0.042	0.028	48.234	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	1221	ASN	0	0.022	-0.015	42.825	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	1222	GLU	-1	-0.841	-0.901	45.722	-0.054	-0.054	0.000	0.000	0.000	0.000
224	B	1223	THR	0	-0.018	-0.007	48.235	0.001	0.001	0.000	0.000	0.000	0.000
225	B	1224	SER	0	0.015	-0.005	44.891	0.001	0.001	0.000	0.000	0.000	0.000
226	B	1225	GLN	0	-0.011	-0.009	42.148	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	1226	TRP	0	0.067	0.037	45.229	0.000	0.000	0.000	0.000	0.000	0.000
228	B	1227	ALA	0	0.024	0.013	47.968	0.001	0.001	0.000	0.000	0.000	0.000
229	B	1228	SER	0	-0.032	-0.039	43.090	0.000	0.000	0.000	0.000	0.000	0.000
230	B	1229	GLU	-1	-0.953	-0.948	44.609	-0.059	-0.059	0.000	0.000	0.000	0.000
231	B	1230	ASN	0	-0.041	-0.026	45.659	0.003	0.003	0.000	0.000	0.000	0.000
232	B	1231	TRP	0	0.056	0.015	44.331	0.003	0.003	0.000	0.000	0.000	0.000
233	B	1232	LYS	1	0.883	0.945	45.655	0.050	0.050	0.000	0.000	0.000	0.000
234	B	1233	SER	0	0.072	0.029	50.013	0.001	0.001	0.000	0.000	0.000	0.000
235	B	1234	ILE	0	-0.047	-0.004	50.774	0.002	0.002	0.000	0.000	0.000	0.000
236	B	1235	VAL	0	0.013	-0.005	50.484	0.001	0.001	0.000	0.000	0.000	0.000
237	B	1236	ALA	0	0.005	0.015	53.678	0.001	0.001	0.000	0.000	0.000	0.000
238	B	1237	ALA	0	0.027	0.023	55.741	0.002	0.002	0.000	0.000	0.000	0.000
239	B	1238	VAL	0	-0.006	0.001	56.600	0.001	0.001	0.000	0.000	0.000	0.000
240	B	1239	LEU	0	0.005	-0.012	54.667	0.001	0.001	0.000	0.000	0.000	0.000
241	B	1240	ILE	0	-0.054	-0.018	58.935	0.001	0.001	0.000	0.000	0.000	0.000
242	B	1241	ASN	0	-0.056	-0.026	61.549	0.002	0.002	0.000	0.000	0.000	0.000
243	B	1242	ILE	0	-0.041	-0.007	59.605	0.000	0.000	0.000	0.000	0.000	0.000
244	B	1243	PRO	0	-0.042	-0.024	63.936	0.001	0.001	0.000	0.000	0.000	0.000
245	B	1244	GLU	-1	-0.835	-0.899	66.143	-0.027	-0.027	0.000	0.000	0.000	0.000
246	B	1245	ASN	0	-0.030	-0.026	67.470	0.001	0.001	0.000	0.000	0.000	0.000
247	B	1246	ASN	0	-0.060	-0.022	68.306	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	1247	GLU	-1	-0.893	-0.949	69.817	-0.021	-0.021	0.000	0.000	0.000	0.000
249	B	1248	ASP	-1	-0.928	-0.964	66.320	-0.026	-0.026	0.000	0.000	0.000	0.000
250	B	1249	PRO	0	-0.010	-0.009	64.283	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	1250	LEU	0	-0.041	-0.030	59.501	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	1251	LEU	0	-0.032	0.005	60.813	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	1252	ILE	0	-0.011	-0.006	56.259	0.000	0.000	0.000	0.000	0.000	0.000
254	B	1253	PRO	0	0.028	0.019	60.464	0.000	0.000	0.000	0.000	0.000	0.000
255	B	1254	PRO	0	0.066	0.026	60.145	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	1255	VAL	0	0.045	0.023	59.047	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	1256	VAL	0	0.002	-0.009	57.275	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	1257	LEU	0	-0.013	0.001	54.288	-0.002	-0.002	0.000	0.000	0.000	0.000
259	B	1258	GLU	-1	-0.949	-0.982	54.331	-0.042	-0.042	0.000	0.000	0.000	0.000
260	B	1259	PHE	0	0.026	-0.007	53.203	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	1260	LEU	0	-0.004	0.007	51.792	-0.002	-0.002	0.000	0.000	0.000	0.000
262	B	1261	ILE	0	0.030	0.014	49.047	-0.003	-0.003	0.000	0.000	0.000	0.000
263	B	1262	GLU	-1	-0.773	-0.892	48.564	-0.057	-0.057	0.000	0.000	0.000	0.000
264	B	1263	PHE	0	-0.040	-0.012	48.034	-0.003	-0.003	0.000	0.000	0.000	0.000
265	B	1264	GLY	0	0.051	0.016	46.182	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	1265	ILE	0	-0.023	-0.007	44.267	-0.004	-0.004	0.000	0.000	0.000	0.000
267	B	1266	PHE	0	-0.020	-0.015	43.259	-0.004	-0.004	0.000	0.000	0.000	0.000
268	B	1267	LEU	0	-0.006	-0.016	42.854	-0.004	-0.004	0.000	0.000	0.000	0.000
269	B	1268	THR	0	-0.017	-0.001	38.844	-0.004	-0.004	0.000	0.000	0.000	0.000
270	B	1269	LYS	1	0.871	0.946	38.488	0.080	0.080	0.000	0.000	0.000	0.000
271	B	1270	LYS	1	0.860	0.941	38.085	0.070	0.070	0.000	0.000	0.000	0.000
272	B	1271	GLY	0	0.016	0.007	36.207	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	1272	LEU	0	-0.021	-0.003	36.461	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	1273	THR	0	0.037	-0.003	35.929	0.005	0.005	0.000	0.000	0.000	0.000
275	B	1274	ALA	0	0.037	0.030	38.928	0.003	0.003	0.000	0.000	0.000	0.000
276	B	1275	ALA	0	0.016	0.013	40.528	0.003	0.003	0.000	0.000	0.000	0.000
277	B	1276	ALA	0	0.017	0.013	41.908	0.003	0.003	0.000	0.000	0.000	0.000
278	B	1277	SER	0	0.032	0.009	41.103	0.003	0.003	0.000	0.000	0.000	0.000
279	B	1278	THR	0	-0.042	-0.017	43.871	0.003	0.003	0.000	0.000	0.000	0.000
280	B	1279	LEU	0	-0.011	-0.013	46.535	0.003	0.003	0.000	0.000	0.000	0.000
281	B	1280	PHE	0	0.022	0.013	43.468	0.002	0.002	0.000	0.000	0.000	0.000
282	B	1281	ILE	0	0.006	0.016	45.229	0.002	0.002	0.000	0.000	0.000	0.000
283	B	1282	ILE	0	-0.052	-0.023	49.143	0.002	0.002	0.000	0.000	0.000	0.000
284	B	1283	GLY	0	-0.016	-0.008	51.505	0.002	0.002	0.000	0.000	0.000	0.000
285	B	1284	ASN	0	0.005	0.004	52.058	0.001	0.001	0.000	0.000	0.000	0.000
286	B	1285	VAL	0	-0.009	0.003	47.990	0.001	0.001	0.000	0.000	0.000	0.000
287	B	1286	PRO	0	-0.002	-0.010	48.890	0.000	0.000	0.000	0.000	0.000	0.000
288	B	1287	LEU	0	0.013	0.022	42.963	-0.002	-0.002	0.000	0.000	0.000	0.000
289	B	1288	SER	0	-0.088	-0.076	44.355	0.001	0.001	0.000	0.000	0.000	0.000
290	B	1289	ASN	0	0.010	-0.006	40.293	-0.005	-0.005	0.000	0.000	0.000	0.000
291	B	1290	GLU	-1	-0.895	-0.933	42.649	-0.059	-0.059	0.000	0.000	0.000	0.000
292	B	1291	PRO	0	0.007	0.000	44.159	0.000	0.000	0.000	0.000	0.000	0.000
293	B	1292	VAL	0	-0.026	0.002	45.245	0.003	0.003	0.000	0.000	0.000	0.000
294	B	1293	MET	0	-0.041	-0.020	47.577	0.004	0.004	0.000	0.000	0.000	0.000
295	B	1294	ALA	0	0.020	0.001	48.307	-0.002	-0.002	0.000	0.000	0.000	0.000
296	B	1295	ASP	-1	-0.880	-0.927	49.055	-0.058	-0.058	0.000	0.000	0.000	0.000
297	B	1296	SER	0	-0.026	-0.019	44.914	-0.003	-0.003	0.000	0.000	0.000	0.000
298	B	1297	ASP	-1	-0.839	-0.919	40.397	-0.082	-0.082	0.000	0.000	0.000	0.000
299	B	1298	VAL	0	-0.033	-0.018	41.111	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	1299	ILE	0	0.018	0.014	39.205	0.003	0.003	0.000	0.000	0.000	0.000
301	B	1300	PHE	0	-0.048	-0.017	41.020	-0.002	-0.002	0.000	0.000	0.000	0.000
302	B	1301	GLU	-1	-0.903	-0.958	36.775	-0.083	-0.083	0.000	0.000	0.000	0.000
303	B	1302	SER	0	-0.021	-0.030	37.615	0.001	0.001	0.000	0.000	0.000	0.000
304	B	1303	ILE	0	-0.060	-0.021	39.959	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	1304	GLY	0	0.030	0.019	37.625	0.000	0.000	0.000	0.000	0.000	0.000
306	B	1305	ASN	0	-0.008	-0.012	30.427	0.001	0.001	0.000	0.000	0.000	0.000
307	B	1306	MET	0	0.058	0.034	33.972	0.003	0.003	0.000	0.000	0.000	0.000
308	B	1307	ASN	0	-0.014	-0.009	28.849	0.007	0.007	0.000	0.000	0.000	0.000
309	B	1308	THR	0	-0.056	-0.009	32.303	0.004	0.004	0.000	0.000	0.000	0.000
310	B	1309	PHE	0	0.056	0.008	32.449	0.003	0.003	0.000	0.000	0.000	0.000
311	B	1310	GLU	-1	-0.856	-0.942	36.282	-0.057	-0.057	0.000	0.000	0.000	0.000
312	B	1311	SER	0	0.031	0.031	36.655	0.002	0.002	0.000	0.000	0.000	0.000
313	B	1312	ILE	0	-0.026	0.001	35.259	0.003	0.003	0.000	0.000	0.000	0.000
314	B	1313	LEU	0	-0.037	-0.022	39.235	0.003	0.003	0.000	0.000	0.000	0.000
315	B	1314	TRP	0	0.011	-0.016	39.801	0.002	0.002	0.000	0.000	0.000	0.000
316	B	1315	ASP	-1	-0.736	-0.851	40.294	-0.059	-0.059	0.000	0.000	0.000	0.000
317	B	1316	GLU	-1	-0.824	-0.907	43.435	-0.037	-0.037	0.000	0.000	0.000	0.000
318	B	1317	ILE	0	-0.024	-0.034	45.371	0.003	0.003	0.000	0.000	0.000	0.000
319	B	1318	TYR	0	-0.016	-0.026	46.634	0.003	0.003	0.000	0.000	0.000	0.000
320	B	1319	GLU	-1	-0.819	-0.899	47.195	-0.041	-0.041	0.000	0.000	0.000	0.000
321	B	1320	TYR	0	-0.020	-0.024	49.057	0.002	0.002	0.000	0.000	0.000	0.000
322	B	1321	ILE	0	-0.020	0.031	50.941	0.002	0.002	0.000	0.000	0.000	0.000
323	B	1322	PHE	0	-0.003	-0.002	51.331	0.001	0.001	0.000	0.000	0.000	0.000
324	B	1323	SER	0	-0.130	-0.100	53.290	0.001	0.001	0.000	0.000	0.000	0.000
325	B	1324	TYR	0	0.019	0.005	55.061	0.002	0.002	0.000	0.000	0.000	0.000
326	B	1325	ASP	-1	-0.808	-0.875	57.352	-0.030	-0.030	0.000	0.000	0.000	0.000
327	B	1326	PRO	0	0.026	0.027	58.110	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	1327	LYS	1	0.843	0.883	59.493	0.031	0.031	0.000	0.000	0.000	0.000
329	B	1328	PHE	0	0.010	0.030	50.116	0.000	0.000	0.000	0.000	0.000	0.000
330	B	1329	LYS	1	0.785	0.886	53.474	0.032	0.032	0.000	0.000	0.000	0.000
331	B	1330	GLY	0	0.027	0.016	50.083	0.000	0.000	0.000	0.000	0.000	0.000
332	B	1331	PHE	0	0.031	0.027	45.699	0.000	0.000	0.000	0.000	0.000	0.000
333	B	1332	SER	0	0.013	-0.020	45.227	0.000	0.000	0.000	0.000	0.000	0.000
334	B	1333	SER	0	0.002	0.014	41.643	0.000	0.000	0.000	0.000	0.000	0.000
335	B	1334	ILE	0	0.092	0.060	40.374	-0.003	-0.003	0.000	0.000	0.000	0.000
336	B	1335	LEU	0	-0.059	-0.032	40.918	0.001	0.001	0.000	0.000	0.000	0.000
337	B	1336	PRO	0	0.028	0.002	36.606	0.001	0.001	0.000	0.000	0.000	0.000
338	B	1337	GLN	0	0.048	0.009	36.648	-0.003	-0.003	0.000	0.000	0.000	0.000
339	B	1338	LYS	1	0.862	0.920	37.752	0.044	0.044	0.000	0.000	0.000	0.000
340	B	1339	ILE	0	-0.026	-0.009	36.671	0.003	0.003	0.000	0.000	0.000	0.000
341	B	1340	TYR	0	-0.025	-0.021	30.931	0.001	0.001	0.000	0.000	0.000	0.000
342	B	1341	HIS	0	0.031	0.020	34.939	-0.001	-0.001	0.000	0.000	0.000	0.000
343	B	1342	ALA	0	0.002	-0.009	37.310	0.002	0.002	0.000	0.000	0.000	0.000
344	B	1343	SER	0	-0.011	-0.011	32.221	0.003	0.003	0.000	0.000	0.000	0.000
345	B	1344	LEU	0	0.021	0.013	31.392	0.002	0.002	0.000	0.000	0.000	0.000
346	B	1345	LEU	0	-0.035	-0.008	34.335	0.004	0.004	0.000	0.000	0.000	0.000
347	B	1346	GLN	0	0.018	0.008	33.832	0.003	0.003	0.000	0.000	0.000	0.000
348	B	1347	GLU	-1	-0.962	-0.971	28.703	-0.060	-0.060	0.000	0.000	0.000	0.000
349	B	1348	GLN	0	-0.070	-0.031	32.782	0.000	0.000	0.000	0.000	0.000	0.000
350	B	1349	GLY	0	0.002	-0.001	35.033	0.003	0.003	0.000	0.000	0.000	0.000
351	B	1350	LEU	0	-0.048	-0.016	37.179	0.003	0.003	0.000	0.000	0.000	0.000
352	B	1351	ASN	0	0.071	0.009	38.888	-0.003	-0.003	0.000	0.000	0.000	0.000
353	B	1352	SER	0	-0.028	-0.003	41.179	-0.001	-0.001	0.000	0.000	0.000	0.000
354	B	1353	LEU	0	0.019	-0.009	42.852	0.000	0.000	0.000	0.000	0.000	0.000
355	B	1354	GLY	0	0.076	0.046	41.093	-0.002	-0.002	0.000	0.000	0.000	0.000
356	B	1355	THR	0	0.040	0.018	41.809	-0.001	-0.001	0.000	0.000	0.000	0.000
357	B	1356	LYS	1	0.904	0.959	44.466	0.020	0.020	0.000	0.000	0.000	0.000
358	B	1357	TYR	0	0.019	0.001	42.631	0.000	0.000	0.000	0.000	0.000	0.000
359	B	1358	THR	0	0.065	0.027	41.056	-0.001	-0.001	0.000	0.000	0.000	0.000
360	B	1359	ASP	-1	-0.911	-0.945	43.754	-0.024	-0.024	0.000	0.000	0.000	0.000
361	B	1360	TYR	0	-0.054	-0.031	46.821	0.000	0.000	0.000	0.000	0.000	0.000
362	B	1361	LEU	0	0.048	0.011	41.877	0.000	0.000	0.000	0.000	0.000	0.000
363	B	1362	SER	0	0.014	0.016	45.957	-0.001	-0.001	0.000	0.000	0.000	0.000
364	B	1363	SER	0	-0.145	-0.083	47.206	0.000	0.000	0.000	0.000	0.000	0.000
365	B	1364	SER	0	-0.020	-0.011	47.169	-0.001	-0.001	0.000	0.000	0.000	0.000
366	B	1365	VAL	0	0.082	0.042	44.148	-0.001	-0.001	0.000	0.000	0.000	0.000
367	B	1366	ARG	1	0.926	0.945	47.278	0.028	0.028	0.000	0.000	0.000	0.000
368	B	1367	LYS	1	0.893	0.972	50.081	0.031	0.031	0.000	0.000	0.000	0.000
369	B	1368	LEU	0	0.066	0.047	46.159	0.000	0.000	0.000	0.000	0.000	0.000
370	B	1369	PRO	0	0.047	0.027	49.281	0.002	0.002	0.000	0.000	0.000	0.000
371	B	1370	LYS	1	0.803	0.894	48.485	0.033	0.033	0.000	0.000	0.000	0.000
372	B	1371	LYS	1	0.919	0.952	47.668	0.043	0.043	0.000	0.000	0.000	0.000
373	B	1372	ASP	-1	-0.850	-0.902	45.651	-0.048	-0.048	0.000	0.000	0.000	0.000
374	B	1373	ILE	0	0.061	0.013	39.599	0.001	0.001	0.000	0.000	0.000	0.000
375	B	1374	LEU	0	0.035	0.010	40.240	0.000	0.000	0.000	0.000	0.000	0.000
376	B	1375	THR	0	0.000	-0.008	41.574	0.000	0.000	0.000	0.000	0.000	0.000
377	B	1376	ILE	0	0.016	0.022	40.755	0.001	0.001	0.000	0.000	0.000	0.000
378	B	1377	ASN	0	0.008	-0.003	37.326	0.001	0.001	0.000	0.000	0.000	0.000
379	B	1378	LEU	0	0.072	0.037	38.416	0.000	0.000	0.000	0.000	0.000	0.000
380	B	1379	THR	0	-0.037	-0.024	40.214	0.003	0.003	0.000	0.000	0.000	0.000
381	B	1380	ARG	1	0.875	0.949	33.906	0.070	0.070	0.000	0.000	0.000	0.000
382	B	1381	GLU	-1	-0.905	-0.969	34.547	-0.071	-0.071	0.000	0.000	0.000	0.000
383	B	1382	LEU	0	-0.014	0.003	36.805	0.001	0.001	0.000	0.000	0.000	0.000
384	B	1383	SER	0	-0.012	-0.013	39.655	0.004	0.004	0.000	0.000	0.000	0.000
385	B	1384	GLU	-1	-0.933	-0.946	33.095	-0.044	-0.044	0.000	0.000	0.000	0.000
386	B	1385	VAL	0	-0.032	-0.025	35.077	0.002	0.002	0.000	0.000	0.000	0.000
387	B	1386	ALA	0	0.004	-0.009	36.855	0.003	0.003	0.000	0.000	0.000	0.000
388	B	1387	SER	0	-0.041	-0.022	37.459	0.004	0.004	0.000	0.000	0.000	0.000
389	B	1388	ARG	1	0.871	0.933	32.160	0.054	0.054	0.000	0.000	0.000	0.000
390	B	1389	LEU	0	-0.053	0.004	36.483	0.003	0.003	0.000	0.000	0.000	0.000
391	B	1390	SER	0	-0.068	-0.024	39.161	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)