FMO DATABASE

FMODB ID: MM7MZ

Calculation Name: 1X13-B-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X13

Chain ID: B

ChEMBL ID:

UniProt ID: P07001

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	368
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5374883.114352
FMO2-HF: Nuclear repulsion	5238768.208841
FMO2-HF: Total energy	-136114.905511
FMO2-MP2: Total energy	-136512.393089

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:998:ACE )

Summations of interaction energy for fragment #1(B:998:ACE )

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.
8.757	0.129	20.059	-7.745	-3.685	-0.034

Interaction energy analysis for fragmet #1(B:998:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : -0.031

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	1000	HIS	0	0.006	0.013	3.741	0.801	1.792	-0.012	-0.450	-0.530	-0.002
4	B	1001	GLY	0	0.085	0.052	7.048	-0.052	-0.052	0.000	0.000	0.000	0.000
5	B	1002	ARG	1	0.846	0.947	3.802	0.296	0.586	0.015	-0.114	-0.191	-0.001
6	B	1003	ILE	0	0.010	-0.007	7.445	0.169	0.169	0.000	0.000	0.000	0.000
7	B	1004	GLY	0	0.003	-0.001	8.392	-0.028	-0.028	0.000	0.000	0.000	0.000
8	B	1005	ILE	0	-0.037	-0.030	9.013	0.028	0.028	0.000	0.000	0.000	0.000
9	B	1006	PRO	0	0.029	0.004	11.503	0.014	0.014	0.000	0.000	0.000	0.000
10	B	1007	ARG	1	0.944	0.979	13.229	-0.148	-0.148	0.000	0.000	0.000	0.000
11	B	1008	GLU	-1	-0.789	-0.893	16.538	0.098	0.098	0.000	0.000	0.000	0.000
12	B	1009	ARG	1	0.873	0.919	17.256	-0.199	-0.199	0.000	0.000	0.000	0.000
13	B	1010	LEU	0	-0.013	0.012	20.511	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	1011	THR	0	0.013	-0.014	23.695	-0.002	-0.002	0.000	0.000	0.000	0.000
15	B	1012	ASN	0	-0.040	-0.026	26.825	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	1013	GLU	-1	-0.740	-0.811	22.822	0.028	0.028	0.000	0.000	0.000	0.000
17	B	1014	THR	0	-0.035	-0.044	24.490	0.003	0.003	0.000	0.000	0.000	0.000
18	B	1015	ARG	1	0.776	0.856	23.729	-0.028	-0.028	0.000	0.000	0.000	0.000
19	B	1016	VAL	0	0.018	0.013	17.840	0.009	0.009	0.000	0.000	0.000	0.000
20	B	1017	ALA	0	-0.012	-0.010	16.732	-0.009	-0.009	0.000	0.000	0.000	0.000
21	B	1018	ALA	0	0.014	0.002	16.414	-0.020	-0.020	0.000	0.000	0.000	0.000
22	B	1019	THR	0	-0.001	-0.011	18.383	0.011	0.011	0.000	0.000	0.000	0.000
23	B	1020	PRO	0	0.033	0.018	19.596	-0.017	-0.017	0.000	0.000	0.000	0.000
24	B	1021	LYS	1	1.024	1.002	20.611	0.059	0.059	0.000	0.000	0.000	0.000
25	B	1022	THR	0	0.029	0.025	18.744	-0.004	-0.004	0.000	0.000	0.000	0.000
26	B	1023	VAL	0	0.015	0.008	15.550	-0.019	-0.019	0.000	0.000	0.000	0.000
27	B	1024	GLU	-1	-0.925	-0.959	17.531	-0.144	-0.144	0.000	0.000	0.000	0.000
28	B	1025	GLN	0	-0.114	-0.073	20.115	-0.007	-0.007	0.000	0.000	0.000	0.000
29	B	1026	LEU	0	0.012	0.011	14.690	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	1027	LEU	0	0.044	0.033	14.251	-0.033	-0.033	0.000	0.000	0.000	0.000
31	B	1028	LYS	1	0.866	0.937	16.751	0.141	0.141	0.000	0.000	0.000	0.000
32	B	1029	LEU	0	-0.096	-0.043	17.499	0.021	0.021	0.000	0.000	0.000	0.000
33	B	1030	GLY	0	0.079	0.044	16.118	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	1031	PHE	0	-0.026	-0.002	11.664	-0.049	-0.049	0.000	0.000	0.000	0.000
35	B	1032	THR	0	-0.002	-0.007	8.883	-0.041	-0.041	0.000	0.000	0.000	0.000
36	B	1033	VAL	0	0.003	-0.010	10.282	-0.007	-0.007	0.000	0.000	0.000	0.000
37	B	1034	ALA	0	0.023	0.025	7.324	0.004	0.004	0.000	0.000	0.000	0.000
38	B	1035	VAL	0	-0.021	-0.017	9.282	0.067	0.067	0.000	0.000	0.000	0.000
39	B	1036	GLU	-1	-0.883	-0.941	11.755	0.232	0.232	0.000	0.000	0.000	0.000
40	B	1037	SER	0	-0.026	-0.050	12.556	-0.033	-0.033	0.000	0.000	0.000	0.000
41	B	1038	GLY	0	-0.032	-0.048	15.508	0.022	0.022	0.000	0.000	0.000	0.000
42	B	1039	ALA	0	-0.031	-0.013	15.622	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	1040	GLY	0	0.026	0.006	17.716	-0.004	-0.004	0.000	0.000	0.000	0.000
44	B	1041	GLN	0	-0.016	0.002	20.491	-0.011	-0.011	0.000	0.000	0.000	0.000
45	B	1042	LEU	0	0.001	0.001	23.064	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	1043	ALA	0	0.000	0.007	23.511	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	1044	SER	0	-0.060	-0.012	25.428	-0.007	-0.007	0.000	0.000	0.000	0.000
48	B	1045	PHE	0	-0.034	-0.024	21.628	-0.011	-0.011	0.000	0.000	0.000	0.000
49	B	1046	ASP	-1	-0.819	-0.919	21.378	-0.020	-0.020	0.000	0.000	0.000	0.000
50	B	1047	ASP	-1	-0.755	-0.860	17.808	0.014	0.014	0.000	0.000	0.000	0.000
51	B	1048	LYS	1	0.920	0.960	18.595	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	1049	ALA	0	0.070	0.046	21.020	-0.014	-0.014	0.000	0.000	0.000	0.000
53	B	1050	PHE	0	-0.006	-0.012	16.204	-0.013	-0.013	0.000	0.000	0.000	0.000
54	B	1051	VAL	0	-0.013	-0.001	15.873	-0.021	-0.021	0.000	0.000	0.000	0.000
55	B	1052	GLN	0	-0.087	-0.052	17.604	-0.013	-0.013	0.000	0.000	0.000	0.000
56	B	1053	ALA	0	-0.033	0.001	18.788	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	1054	GLY	0	-0.013	-0.009	16.804	-0.013	-0.013	0.000	0.000	0.000	0.000
58	B	1055	ALA	0	-0.048	-0.010	13.125	-0.049	-0.049	0.000	0.000	0.000	0.000
59	B	1056	GLU	-1	-0.948	-0.969	8.368	-0.493	-0.493	0.000	0.000	0.000	0.000
60	B	1057	ILE	0	-0.065	-0.027	11.245	0.014	0.014	0.000	0.000	0.000	0.000
61	B	1058	VAL	0	0.001	0.005	7.110	0.017	0.017	0.000	0.000	0.000	0.000
62	B	1059	GLU	-1	-0.881	-0.957	10.276	0.126	0.126	0.000	0.000	0.000	0.000
63	B	1060	GLY	0	0.029	0.005	10.515	0.103	0.103	0.000	0.000	0.000	0.000
64	B	1061	ASN	0	0.080	0.009	9.200	-0.078	-0.078	0.000	0.000	0.000	0.000
65	B	1062	SER	0	-0.031	-0.006	6.174	0.297	0.297	0.000	0.000	0.000	0.000
66	B	1063	VAL	0	-0.015	0.006	5.061	0.285	0.336	0.000	-0.002	-0.048	0.000
67	B	1064	TRP	0	0.026	0.008	6.756	-0.117	-0.117	0.000	0.000	0.000	0.000
68	B	1065	GLN	0	-0.071	-0.001	2.256	1.727	-0.495	5.795	-2.566	-1.007	-0.006
69	B	1066	SER	0	-0.053	-0.019	2.338	6.319	-1.528	14.261	-4.603	-1.811	-0.025
70	B	1067	GLU	-1	-0.807	-0.879	4.586	-0.608	-0.499	0.000	-0.010	-0.098	0.000
71	B	1068	ILE	0	-0.016	-0.003	6.542	0.211	0.211	0.000	0.000	0.000	0.000
72	B	1069	ILE	0	-0.010	0.011	7.792	-0.004	-0.004	0.000	0.000	0.000	0.000
73	B	1070	LEU	0	-0.032	-0.005	10.994	-0.007	-0.007	0.000	0.000	0.000	0.000
74	B	1071	LYS	1	0.892	0.933	14.484	-0.103	-0.103	0.000	0.000	0.000	0.000
75	B	1072	VAL	0	-0.031	-0.017	16.829	-0.019	-0.019	0.000	0.000	0.000	0.000
76	B	1073	ASN	0	-0.072	-0.053	20.556	-0.011	-0.011	0.000	0.000	0.000	0.000
77	B	1074	ALA	0	0.026	0.022	19.104	0.011	0.011	0.000	0.000	0.000	0.000
78	B	1075	PRO	0	-0.037	-0.014	15.521	0.002	0.002	0.000	0.000	0.000	0.000
79	B	1076	LEU	0	0.019	0.013	17.700	-0.015	-0.015	0.000	0.000	0.000	0.000
80	B	1077	ASP	-1	-0.837	-0.934	18.049	0.166	0.166	0.000	0.000	0.000	0.000
81	B	1078	ASP	-1	-0.892	-0.943	17.475	0.258	0.258	0.000	0.000	0.000	0.000
82	B	1079	GLU	-1	-0.825	-0.925	14.245	0.254	0.254	0.000	0.000	0.000	0.000
83	B	1080	ILE	0	-0.001	-0.004	13.248	0.055	0.055	0.000	0.000	0.000	0.000
84	B	1081	ALA	0	-0.026	-0.014	13.756	0.027	0.027	0.000	0.000	0.000	0.000
85	B	1082	LEU	0	-0.055	-0.025	9.931	0.065	0.065	0.000	0.000	0.000	0.000
86	B	1083	LEU	0	-0.023	0.010	8.892	0.162	0.162	0.000	0.000	0.000	0.000
87	B	1084	ASN	0	0.012	0.009	5.005	-0.298	-0.298	0.000	0.000	0.000	0.000
88	B	1085	PRO	0	0.019	0.002	8.604	-0.104	-0.104	0.000	0.000	0.000	0.000
89	B	1086	GLY	0	-0.020	-0.005	9.101	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	1087	THR	0	-0.038	-0.003	7.735	-0.065	-0.065	0.000	0.000	0.000	0.000
91	B	1088	THR	0	-0.029	-0.026	9.494	0.021	0.021	0.000	0.000	0.000	0.000
92	B	1089	LEU	0	-0.007	-0.007	11.862	-0.012	-0.012	0.000	0.000	0.000	0.000
93	B	1090	VAL	0	-0.015	-0.010	13.779	-0.013	-0.013	0.000	0.000	0.000	0.000
94	B	1091	SER	0	0.013	-0.020	16.676	0.010	0.010	0.000	0.000	0.000	0.000
95	B	1092	PHE	0	-0.044	-0.009	19.167	-0.009	-0.009	0.000	0.000	0.000	0.000
96	B	1093	ILE	0	-0.032	-0.008	18.955	0.012	0.012	0.000	0.000	0.000	0.000
97	B	1094	TRP	0	0.015	0.003	23.035	0.001	0.001	0.000	0.000	0.000	0.000
98	B	1095	PRO	0	0.082	0.029	25.501	0.006	0.006	0.000	0.000	0.000	0.000
99	B	1096	ALA	0	-0.060	-0.023	26.764	0.002	0.002	0.000	0.000	0.000	0.000
100	B	1097	GLN	0	-0.034	-0.034	29.797	0.001	0.001	0.000	0.000	0.000	0.000
101	B	1098	ASN	0	-0.043	-0.005	25.766	0.007	0.007	0.000	0.000	0.000	0.000
102	B	1099	PRO	0	0.045	0.022	25.940	0.004	0.004	0.000	0.000	0.000	0.000
103	B	1100	GLU	-1	-0.812	-0.932	26.094	0.071	0.071	0.000	0.000	0.000	0.000
104	B	1101	LEU	0	-0.035	0.001	20.089	0.011	0.011	0.000	0.000	0.000	0.000
105	B	1102	MET	0	-0.027	-0.008	21.366	0.009	0.009	0.000	0.000	0.000	0.000
106	B	1103	GLN	0	-0.036	-0.005	21.667	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	1104	LYS	1	0.905	0.950	19.710	-0.116	-0.116	0.000	0.000	0.000	0.000
108	B	1105	LEU	0	-0.013	-0.013	16.209	0.022	0.022	0.000	0.000	0.000	0.000
109	B	1106	ALA	0	0.006	0.008	16.963	0.008	0.008	0.000	0.000	0.000	0.000
110	B	1107	GLU	-1	-0.871	-0.936	18.353	0.130	0.130	0.000	0.000	0.000	0.000
111	B	1108	ARG	1	0.798	0.907	11.577	-0.359	-0.359	0.000	0.000	0.000	0.000
112	B	1109	ASN	0	-0.007	-0.013	13.409	0.001	0.001	0.000	0.000	0.000	0.000
113	B	1110	VAL	0	-0.002	0.013	11.515	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	1111	THR	0	-0.021	-0.012	13.756	-0.011	-0.011	0.000	0.000	0.000	0.000
115	B	1112	VAL	0	-0.006	0.003	14.880	0.006	0.006	0.000	0.000	0.000	0.000
116	B	1113	MET	0	-0.033	-0.009	17.460	-0.008	-0.008	0.000	0.000	0.000	0.000
117	B	1114	ALA	0	0.049	0.022	19.515	0.007	0.007	0.000	0.000	0.000	0.000
118	B	1115	MET	0	-0.012	-0.018	20.975	-0.010	-0.010	0.000	0.000	0.000	0.000
119	B	1116	ASP	-1	-0.824	-0.926	23.596	0.016	0.016	0.000	0.000	0.000	0.000
120	B	1117	SER	0	-0.067	-0.033	25.624	0.002	0.002	0.000	0.000	0.000	0.000
121	B	1118	VAL	0	-0.011	0.004	25.532	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	1119	PRO	0	0.001	0.006	27.741	0.003	0.003	0.000	0.000	0.000	0.000
123	B	1120	ARG	1	0.978	0.999	31.144	0.004	0.004	0.000	0.000	0.000	0.000
124	B	1121	ILE	0	0.026	0.000	32.470	0.001	0.001	0.000	0.000	0.000	0.000
125	B	1122	SER	0	0.065	0.014	33.651	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	1123	ARG	1	0.833	0.909	30.726	0.044	0.044	0.000	0.000	0.000	0.000
127	B	1124	ALA	0	0.044	0.028	29.157	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	1125	GLN	0	0.033	0.013	29.500	0.003	0.003	0.000	0.000	0.000	0.000
129	B	1126	SER	0	-0.038	-0.013	28.376	0.001	0.001	0.000	0.000	0.000	0.000
130	B	1127	LEU	0	0.016	0.027	23.972	-0.005	-0.005	0.000	0.000	0.000	0.000
131	B	1128	ASP	-1	-0.853	-0.924	26.049	-0.013	-0.013	0.000	0.000	0.000	0.000
132	B	1129	ALA	0	0.067	0.032	25.026	0.001	0.001	0.000	0.000	0.000	0.000
133	B	1130	LEU	0	-0.014	-0.006	27.174	0.004	0.004	0.000	0.000	0.000	0.000
134	B	1131	SER	0	-0.018	-0.008	30.178	0.002	0.002	0.000	0.000	0.000	0.000
135	B	1132	SER	0	-0.050	-0.043	28.116	0.000	0.000	0.000	0.000	0.000	0.000
136	B	1133	MET	0	-0.048	-0.017	27.636	0.003	0.003	0.000	0.000	0.000	0.000
137	B	1134	ALA	0	0.022	0.013	30.944	0.002	0.002	0.000	0.000	0.000	0.000
138	B	1135	ASN	0	0.009	0.004	33.899	0.002	0.002	0.000	0.000	0.000	0.000
139	B	1136	ILE	0	-0.038	-0.021	30.604	0.001	0.001	0.000	0.000	0.000	0.000
140	B	1137	ALA	0	0.020	0.002	34.084	0.001	0.001	0.000	0.000	0.000	0.000
141	B	1138	GLY	0	0.052	0.029	35.865	0.001	0.001	0.000	0.000	0.000	0.000
142	B	1139	TYR	0	0.002	-0.003	36.865	0.000	0.000	0.000	0.000	0.000	0.000
143	B	1140	ARG	1	0.812	0.885	35.518	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	1141	ALA	0	0.024	0.017	37.965	0.002	0.002	0.000	0.000	0.000	0.000
145	B	1142	ILE	0	0.007	0.013	40.675	0.001	0.001	0.000	0.000	0.000	0.000
146	B	1143	VAL	0	-0.046	-0.018	39.215	0.000	0.000	0.000	0.000	0.000	0.000
147	B	1144	GLU	-1	-0.810	-0.910	38.224	0.010	0.010	0.000	0.000	0.000	0.000
148	B	1145	ALA	0	0.020	0.007	42.081	0.001	0.001	0.000	0.000	0.000	0.000
149	B	1146	ALA	0	-0.034	-0.028	45.203	0.000	0.000	0.000	0.000	0.000	0.000
150	B	1147	HIS	0	-0.082	-0.027	43.314	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	1148	GLU	-1	-0.854	-0.926	44.339	0.011	0.011	0.000	0.000	0.000	0.000
152	B	1149	PHE	0	0.001	0.011	47.368	0.000	0.000	0.000	0.000	0.000	0.000
153	B	1150	GLY	0	0.009	0.008	50.475	0.000	0.000	0.000	0.000	0.000	0.000
154	B	1151	ARG	1	0.889	0.939	53.227	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	1152	PHE	0	-0.003	-0.001	52.798	0.000	0.000	0.000	0.000	0.000	0.000
156	B	1153	PHE	0	0.078	0.028	48.107	0.000	0.000	0.000	0.000	0.000	0.000
157	B	1154	THR	0	-0.037	-0.030	51.472	0.000	0.000	0.000	0.000	0.000	0.000
158	B	1155	GLY	0	0.001	0.015	53.817	0.000	0.000	0.000	0.000	0.000	0.000
159	B	1156	GLN	0	0.012	-0.012	55.639	0.000	0.000	0.000	0.000	0.000	0.000
160	B	1157	ILE	0	-0.046	-0.019	59.340	0.001	0.001	0.000	0.000	0.000	0.000
161	B	1158	THR	0	0.001	-0.006	60.633	0.000	0.000	0.000	0.000	0.000	0.000
162	B	1159	ALA	0	0.007	-0.015	63.353	0.000	0.000	0.000	0.000	0.000	0.000
163	B	1160	ALA	0	-0.018	0.003	64.516	0.000	0.000	0.000	0.000	0.000	0.000
164	B	1161	GLY	0	0.043	0.030	66.006	0.000	0.000	0.000	0.000	0.000	0.000
165	B	1162	LYS	1	0.901	0.956	63.821	0.003	0.003	0.000	0.000	0.000	0.000
166	B	1163	VAL	0	0.016	0.015	58.526	0.001	0.001	0.000	0.000	0.000	0.000
167	B	1164	PRO	0	-0.021	-0.017	60.263	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	1165	PRO	0	0.018	0.004	55.863	0.000	0.000	0.000	0.000	0.000	0.000
169	B	1166	ALA	0	-0.011	0.012	52.847	0.000	0.000	0.000	0.000	0.000	0.000
170	B	1167	LYS	1	0.904	0.964	54.562	0.000	0.000	0.000	0.000	0.000	0.000
171	B	1168	VAL	0	0.025	0.002	48.429	0.001	0.001	0.000	0.000	0.000	0.000
172	B	1169	MET	0	0.018	0.019	51.322	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	1170	VAL	0	-0.035	-0.016	45.513	0.001	0.001	0.000	0.000	0.000	0.000
174	B	1171	ILE	0	0.014	0.003	47.436	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	1172	GLY	0	0.001	0.013	44.877	0.001	0.001	0.000	0.000	0.000	0.000
176	B	1173	ALA	0	0.015	-0.012	44.644	0.000	0.000	0.000	0.000	0.000	0.000
177	B	1174	GLY	0	0.009	-0.002	40.997	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	1175	VAL	0	0.004	-0.004	35.448	0.000	0.000	0.000	0.000	0.000	0.000
179	B	1176	ALA	0	0.020	0.014	37.634	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	1177	GLY	0	0.055	0.023	39.063	0.000	0.000	0.000	0.000	0.000	0.000
181	B	1178	LEU	0	0.004	-0.009	41.509	0.000	0.000	0.000	0.000	0.000	0.000
182	B	1179	ALA	0	-0.003	0.014	38.706	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	1180	ALA	0	-0.012	-0.007	40.752	0.000	0.000	0.000	0.000	0.000	0.000
184	B	1181	ILE	0	0.017	0.006	43.080	0.000	0.000	0.000	0.000	0.000	0.000
185	B	1182	GLY	0	0.033	0.018	43.612	0.000	0.000	0.000	0.000	0.000	0.000
186	B	1183	ALA	0	-0.022	-0.010	41.720	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	1184	ALA	0	0.013	-0.009	43.747	0.000	0.000	0.000	0.000	0.000	0.000
188	B	1185	ASN	0	0.002	-0.006	47.160	0.001	0.001	0.000	0.000	0.000	0.000
189	B	1186	SER	0	-0.073	-0.025	45.001	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	1187	LEU	0	-0.044	-0.014	45.388	0.000	0.000	0.000	0.000	0.000	0.000
191	B	1188	GLY	0	0.001	0.014	48.792	0.001	0.001	0.000	0.000	0.000	0.000
192	B	1189	ALA	0	-0.029	-0.005	50.780	0.001	0.001	0.000	0.000	0.000	0.000
193	B	1190	ILE	0	-0.034	-0.011	52.598	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	1191	VAL	0	0.015	0.009	49.114	0.001	0.001	0.000	0.000	0.000	0.000
195	B	1192	ARG	1	0.849	0.916	52.466	0.001	0.001	0.000	0.000	0.000	0.000
196	B	1193	ALA	0	0.010	0.003	49.058	0.001	0.001	0.000	0.000	0.000	0.000
197	B	1194	PHE	0	0.024	0.025	50.244	0.000	0.000	0.000	0.000	0.000	0.000
198	B	1195	ASP	-1	-0.739	-0.852	45.975	-0.004	-0.004	0.000	0.000	0.000	0.000
199	B	1196	THR	0	0.010	0.010	48.532	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	1197	ARG	1	0.827	0.895	42.503	0.006	0.006	0.000	0.000	0.000	0.000
201	B	1198	PRO	0	0.032	0.010	49.172	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	1199	GLU	-1	-0.892	-0.955	46.781	-0.009	-0.009	0.000	0.000	0.000	0.000
203	B	1200	VAL	0	-0.021	0.001	45.320	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	1201	LYS	1	0.913	0.973	48.088	0.008	0.008	0.000	0.000	0.000	0.000
205	B	1202	GLU	-1	-0.903	-0.972	50.660	-0.011	-0.011	0.000	0.000	0.000	0.000
206	B	1203	GLN	0	0.003	0.003	42.653	0.001	0.001	0.000	0.000	0.000	0.000
207	B	1204	VAL	0	0.031	0.030	48.077	0.000	0.000	0.000	0.000	0.000	0.000
208	B	1205	GLN	0	0.038	0.024	49.624	0.000	0.000	0.000	0.000	0.000	0.000
209	B	1206	SER	0	-0.109	-0.063	49.107	0.000	0.000	0.000	0.000	0.000	0.000
210	B	1207	MET	0	-0.092	-0.039	44.745	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	1208	GLY	0	-0.010	-0.001	49.836	0.000	0.000	0.000	0.000	0.000	0.000
212	B	1209	ALA	0	-0.027	0.003	50.910	0.001	0.001	0.000	0.000	0.000	0.000
213	B	1210	GLU	-1	-0.926	-0.974	52.901	-0.004	-0.004	0.000	0.000	0.000	0.000
214	B	1211	PHE	0	-0.030	-0.033	50.287	0.000	0.000	0.000	0.000	0.000	0.000
215	B	1212	LEU	0	-0.012	-0.009	53.964	0.000	0.000	0.000	0.000	0.000	0.000
216	B	1213	GLU	-1	-0.946	-0.971	55.525	-0.005	-0.005	0.000	0.000	0.000	0.000
217	B	1214	LEU	0	-0.023	-0.018	55.591	0.001	0.001	0.000	0.000	0.000	0.000
218	B	1215	ASP	-1	-0.944	-0.958	59.504	0.000	0.000	0.000	0.000	0.000	0.000
219	B	1216	NME	0	-0.066	-0.028	63.058	0.000	0.000	0.000	0.000	0.000	0.000
220	B	1230	ACE	0	0.016	-0.003	51.633	0.000	0.000	0.000	0.000	0.000	0.000
221	B	1231	SER	0	-0.009	-0.027	52.144	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	1232	ASP	-1	-0.880	-0.933	55.887	0.006	0.006	0.000	0.000	0.000	0.000
223	B	1233	ALA	0	-0.032	-0.016	58.273	0.000	0.000	0.000	0.000	0.000	0.000
224	B	1234	PHE	0	0.001	0.004	52.733	0.000	0.000	0.000	0.000	0.000	0.000
225	B	1235	ILE	0	0.069	0.028	52.618	0.000	0.000	0.000	0.000	0.000	0.000
226	B	1236	LYS	1	0.936	0.981	55.748	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	1237	ALA	0	0.046	0.022	59.086	0.000	0.000	0.000	0.000	0.000	0.000
228	B	1238	GLU	-1	-0.909	-0.961	51.225	0.002	0.002	0.000	0.000	0.000	0.000
229	B	1239	MET	0	-0.052	-0.036	53.727	0.000	0.000	0.000	0.000	0.000	0.000
230	B	1240	GLU	-1	-0.923	-0.966	56.742	0.003	0.003	0.000	0.000	0.000	0.000
231	B	1241	LEU	0	-0.007	0.016	55.289	0.000	0.000	0.000	0.000	0.000	0.000
232	B	1242	PHE	0	0.000	-0.019	51.516	0.000	0.000	0.000	0.000	0.000	0.000
233	B	1243	ALA	0	0.026	0.007	55.898	0.000	0.000	0.000	0.000	0.000	0.000
234	B	1244	ALA	0	-0.053	-0.025	58.700	0.000	0.000	0.000	0.000	0.000	0.000
235	B	1245	GLN	0	0.082	0.038	56.114	0.000	0.000	0.000	0.000	0.000	0.000
236	B	1246	ALA	0	0.001	0.004	55.989	0.000	0.000	0.000	0.000	0.000	0.000
237	B	1247	LYS	1	0.919	0.967	57.016	-0.003	-0.003	0.000	0.000	0.000	0.000
238	B	1248	GLU	-1	-0.959	-0.967	59.305	0.000	0.000	0.000	0.000	0.000	0.000
239	B	1249	VAL	0	-0.090	-0.046	54.143	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	1250	ASP	-1	-0.871	-0.937	54.032	0.001	0.001	0.000	0.000	0.000	0.000
241	B	1251	ILE	0	-0.016	-0.008	48.078	0.001	0.001	0.000	0.000	0.000	0.000
242	B	1252	ILE	0	0.002	-0.002	48.865	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	1253	VAL	0	0.000	0.005	43.432	0.001	0.001	0.000	0.000	0.000	0.000
244	B	1254	THR	0	-0.038	-0.026	44.790	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	1255	THR	0	-0.044	-0.036	41.020	0.001	0.001	0.000	0.000	0.000	0.000
246	B	1256	ALA	0	0.024	0.033	41.326	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	1257	LEU	0	0.004	0.006	36.208	0.002	0.002	0.000	0.000	0.000	0.000
248	B	1258	ILE	0	-0.033	-0.016	38.034	-0.002	-0.002	0.000	0.000	0.000	0.000
249	B	1259	PRO	0	0.017	-0.008	32.933	0.002	0.002	0.000	0.000	0.000	0.000
250	B	1260	GLY	0	0.033	0.013	34.778	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	1261	LYS	1	0.908	0.970	35.612	-0.009	-0.009	0.000	0.000	0.000	0.000
252	B	1262	PRO	0	0.013	-0.001	39.415	0.000	0.000	0.000	0.000	0.000	0.000
253	B	1263	ALA	0	-0.004	0.012	41.583	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	1264	PRO	0	-0.015	0.003	43.113	0.001	0.001	0.000	0.000	0.000	0.000
255	B	1265	LYS	1	0.899	0.949	45.079	-0.016	-0.016	0.000	0.000	0.000	0.000
256	B	1266	LEU	0	-0.006	-0.001	47.673	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	1267	ILE	0	0.020	0.003	48.948	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	1268	THR	0	0.050	0.001	51.517	0.001	0.001	0.000	0.000	0.000	0.000
259	B	1269	ARG	1	0.982	0.969	51.394	-0.014	-0.014	0.000	0.000	0.000	0.000
260	B	1270	GLU	-1	-0.903	-0.943	55.279	0.007	0.007	0.000	0.000	0.000	0.000
261	B	1271	MET	0	-0.082	-0.004	55.377	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	1272	VAL	0	0.038	0.029	52.155	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	1273	ASP	-1	-0.829	-0.891	55.430	0.009	0.009	0.000	0.000	0.000	0.000
264	B	1274	SER	0	-0.144	-0.079	58.611	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	1275	MET	0	-0.054	-0.015	53.283	0.000	0.000	0.000	0.000	0.000	0.000
266	B	1276	LYS	1	0.967	0.988	58.403	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	1277	ALA	0	0.051	0.053	57.269	0.000	0.000	0.000	0.000	0.000	0.000
268	B	1278	GLY	0	-0.063	-0.035	54.697	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	1279	SER	0	-0.040	-0.041	53.455	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	1280	VAL	0	-0.023	-0.013	47.123	0.001	0.001	0.000	0.000	0.000	0.000
271	B	1281	ILE	0	0.006	0.010	46.988	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	1282	VAL	0	-0.014	0.003	41.805	0.001	0.001	0.000	0.000	0.000	0.000
273	B	1283	ASP	-1	-0.723	-0.845	43.424	0.010	0.010	0.000	0.000	0.000	0.000
274	B	1284	LEU	0	-0.034	-0.029	38.520	0.001	0.001	0.000	0.000	0.000	0.000
275	B	1285	ALA	0	-0.013	0.002	38.659	0.000	0.000	0.000	0.000	0.000	0.000
276	B	1286	ALA	0	0.020	0.009	39.123	0.002	0.002	0.000	0.000	0.000	0.000
277	B	1287	GLN	0	0.013	0.004	34.394	0.002	0.002	0.000	0.000	0.000	0.000
278	B	1288	ASN	0	-0.070	-0.024	36.407	0.004	0.004	0.000	0.000	0.000	0.000
279	B	1289	GLY	0	0.010	-0.007	38.833	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	1290	GLY	0	0.024	0.019	41.709	0.000	0.000	0.000	0.000	0.000	0.000
281	B	1291	ASN	0	-0.054	-0.045	43.275	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	1292	CYS	0	-0.026	0.007	46.107	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	1293	GLU	-1	-0.883	-0.951	47.475	0.012	0.012	0.000	0.000	0.000	0.000
284	B	1294	TYR	0	-0.094	-0.085	49.743	0.001	0.001	0.000	0.000	0.000	0.000
285	B	1295	THR	0	-0.066	-0.066	43.241	0.000	0.000	0.000	0.000	0.000	0.000
286	B	1296	VAL	0	0.009	0.024	42.796	0.001	0.001	0.000	0.000	0.000	0.000
287	B	1297	PRO	0	-0.014	-0.018	39.084	0.000	0.000	0.000	0.000	0.000	0.000
288	B	1298	GLY	0	-0.035	-0.015	37.406	0.002	0.002	0.000	0.000	0.000	0.000
289	B	1299	GLU	-1	-0.971	-0.977	38.281	0.025	0.025	0.000	0.000	0.000	0.000
290	B	1300	ILE	0	-0.032	-0.015	41.491	-0.002	-0.002	0.000	0.000	0.000	0.000
291	B	1301	PHE	0	0.023	0.026	44.448	0.001	0.001	0.000	0.000	0.000	0.000
292	B	1302	THR	0	-0.042	-0.033	47.654	-0.002	-0.002	0.000	0.000	0.000	0.000
293	B	1303	THR	0	0.005	-0.015	50.926	0.001	0.001	0.000	0.000	0.000	0.000
294	B	1304	GLU	-1	-0.898	-0.956	53.954	0.011	0.011	0.000	0.000	0.000	0.000
295	B	1305	ASN	0	-0.044	0.002	57.131	0.000	0.000	0.000	0.000	0.000	0.000
296	B	1306	GLY	0	-0.015	-0.015	55.429	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	1307	VAL	0	-0.035	-0.003	51.800	-0.001	-0.001	0.000	0.000	0.000	0.000
298	B	1308	LYS	1	0.842	0.919	48.032	-0.008	-0.008	0.000	0.000	0.000	0.000
299	B	1309	VAL	0	0.019	0.001	46.343	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	1310	ILE	0	-0.001	-0.005	41.475	0.002	0.002	0.000	0.000	0.000	0.000
301	B	1311	GLY	0	0.057	0.019	41.615	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	1312	TYR	0	-0.033	-0.015	36.681	0.002	0.002	0.000	0.000	0.000	0.000
303	B	1313	THR	0	0.016	0.010	34.224	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	1314	ASP	-1	-0.824	-0.908	31.073	0.025	0.025	0.000	0.000	0.000	0.000
305	B	1315	LEU	0	0.019	0.008	32.576	-0.002	-0.002	0.000	0.000	0.000	0.000
306	B	1316	PRO	0	0.007	-0.015	29.438	-0.002	-0.002	0.000	0.000	0.000	0.000
307	B	1317	GLY	0	0.040	0.034	28.551	-0.002	-0.002	0.000	0.000	0.000	0.000
308	B	1318	ARG	1	0.896	0.968	29.517	-0.019	-0.019	0.000	0.000	0.000	0.000
309	B	1319	LEU	0	-0.050	-0.027	31.409	-0.003	-0.003	0.000	0.000	0.000	0.000
310	B	1320	PRO	0	0.069	0.044	26.766	-0.005	-0.005	0.000	0.000	0.000	0.000
311	B	1321	THR	0	0.014	0.007	26.341	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	1322	GLN	0	-0.012	-0.014	26.865	-0.010	-0.010	0.000	0.000	0.000	0.000
313	B	1323	SER	0	-0.001	-0.012	27.407	-0.005	-0.005	0.000	0.000	0.000	0.000
314	B	1324	SER	0	0.043	-0.002	22.638	0.001	0.001	0.000	0.000	0.000	0.000
315	B	1325	GLN	0	0.013	0.036	23.239	-0.009	-0.009	0.000	0.000	0.000	0.000
316	B	1326	LEU	0	-0.041	-0.020	24.959	-0.009	-0.009	0.000	0.000	0.000	0.000
317	B	1327	TYR	0	0.010	-0.002	19.994	-0.008	-0.008	0.000	0.000	0.000	0.000
318	B	1328	GLY	0	0.086	0.035	20.730	-0.005	-0.005	0.000	0.000	0.000	0.000
319	B	1329	THR	0	-0.056	-0.046	21.181	-0.018	-0.018	0.000	0.000	0.000	0.000
320	B	1330	ASN	0	-0.021	0.001	23.670	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	1331	LEU	0	0.017	0.007	17.833	-0.005	-0.005	0.000	0.000	0.000	0.000
322	B	1332	VAL	0	0.013	0.013	19.649	-0.017	-0.017	0.000	0.000	0.000	0.000
323	B	1333	ASN	0	-0.074	-0.059	20.648	-0.017	-0.017	0.000	0.000	0.000	0.000
324	B	1334	LEU	0	0.033	0.013	19.272	0.000	0.000	0.000	0.000	0.000	0.000
325	B	1335	LEU	0	0.032	0.004	15.355	-0.004	-0.004	0.000	0.000	0.000	0.000
326	B	1336	LYS	1	0.884	0.948	19.018	0.100	0.100	0.000	0.000	0.000	0.000
327	B	1337	LEU	0	-0.062	-0.030	21.959	0.000	0.000	0.000	0.000	0.000	0.000
328	B	1338	LEU	0	-0.012	-0.001	17.342	0.002	0.002	0.000	0.000	0.000	0.000
329	B	1339	CYS	0	-0.046	0.020	17.188	-0.016	-0.016	0.000	0.000	0.000	0.000
330	B	1340	LYS	1	0.935	0.954	19.270	0.099	0.099	0.000	0.000	0.000	0.000
331	B	1341	GLU	-1	-0.901	-0.948	20.708	-0.140	-0.140	0.000	0.000	0.000	0.000
332	B	1342	LYS	1	0.817	0.917	19.467	0.152	0.152	0.000	0.000	0.000	0.000
333	B	1343	ASP	-1	-0.826	-0.931	17.455	-0.292	-0.292	0.000	0.000	0.000	0.000
334	B	1344	GLY	0	0.002	0.009	13.574	-0.050	-0.050	0.000	0.000	0.000	0.000
335	B	1345	ASN	0	-0.045	-0.025	12.536	-0.041	-0.041	0.000	0.000	0.000	0.000
336	B	1346	ILE	0	-0.007	0.007	13.222	0.048	0.048	0.000	0.000	0.000	0.000
337	B	1347	THR	0	0.004	-0.005	15.657	0.011	0.011	0.000	0.000	0.000	0.000
338	B	1348	VAL	0	-0.038	-0.018	17.958	0.011	0.011	0.000	0.000	0.000	0.000
339	B	1349	ASP	-1	-0.850	-0.938	20.638	-0.062	-0.062	0.000	0.000	0.000	0.000
340	B	1350	PHE	0	-0.050	-0.067	22.950	0.005	0.005	0.000	0.000	0.000	0.000
341	B	1351	ASP	-1	-0.871	-0.914	26.551	-0.040	-0.040	0.000	0.000	0.000	0.000
342	B	1352	ASP	-1	-0.871	-0.920	27.024	-0.054	-0.054	0.000	0.000	0.000	0.000
343	B	1353	VAL	0	0.001	-0.027	27.970	0.001	0.001	0.000	0.000	0.000	0.000
344	B	1354	VAL	0	-0.053	-0.026	26.290	0.005	0.005	0.000	0.000	0.000	0.000
345	B	1355	ILE	0	0.029	0.024	22.323	0.003	0.003	0.000	0.000	0.000	0.000
346	B	1356	ARG	1	0.853	0.929	24.293	0.017	0.017	0.000	0.000	0.000	0.000
347	B	1357	GLY	0	-0.047	-0.024	26.478	0.006	0.006	0.000	0.000	0.000	0.000
348	B	1358	VAL	0	0.016	0.013	22.005	0.005	0.005	0.000	0.000	0.000	0.000
349	B	1359	THR	0	0.004	-0.011	20.121	0.002	0.002	0.000	0.000	0.000	0.000
350	B	1360	VAL	0	-0.024	-0.001	21.360	0.003	0.003	0.000	0.000	0.000	0.000
351	B	1361	ILE	0	0.016	0.014	18.789	0.007	0.007	0.000	0.000	0.000	0.000
352	B	1362	ARG	1	0.921	0.967	18.686	0.040	0.040	0.000	0.000	0.000	0.000
353	B	1363	ALA	0	-0.023	-0.017	16.010	0.003	0.003	0.000	0.000	0.000	0.000
354	B	1364	GLY	0	0.049	0.031	17.060	0.005	0.005	0.000	0.000	0.000	0.000
355	B	1365	GLU	-1	-0.951	-0.950	18.650	0.040	0.040	0.000	0.000	0.000	0.000
356	B	1366	ILE	0	0.000	-0.006	22.028	-0.007	-0.007	0.000	0.000	0.000	0.000
357	B	1367	THR	0	-0.067	-0.047	23.344	-0.005	-0.005	0.000	0.000	0.000	0.000
358	B	1368	TRP	0	0.009	0.045	25.451	-0.005	-0.005	0.000	0.000	0.000	0.000
359	B	1369	PRO	0	-0.001	-0.010	27.257	0.004	0.004	0.000	0.000	0.000	0.000
360	B	1370	ALA	0	0.009	-0.007	28.870	-0.002	-0.002	0.000	0.000	0.000	0.000
361	B	1371	PRO	0	-0.016	-0.021	30.352	0.002	0.002	0.000	0.000	0.000	0.000
362	B	1372	PRO	0	-0.006	-0.002	33.768	-0.002	-0.002	0.000	0.000	0.000	0.000
363	B	1373	ILE	0	0.032	0.021	33.572	-0.002	-0.002	0.000	0.000	0.000	0.000
364	B	1374	GLN	0	-0.029	-0.013	36.740	0.001	0.001	0.000	0.000	0.000	0.000
365	B	1375	VAL	0	-0.041	-0.026	36.007	-0.002	-0.002	0.000	0.000	0.000	0.000
366	B	1376	SER	0	0.029	0.009	38.575	-0.001	-0.001	0.000	0.000	0.000	0.000
367	B	1377	ALA	0	-0.021	0.001	39.380	0.001	0.001	0.000	0.000	0.000	0.000
368	B	1378	NME	0	0.013	0.018	41.393	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:998:ACE )