FMO DATABASE

FMODB ID: NN43Q

Calculation Name: 1X13-B-Xray372

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: 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:

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	364
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5349870.381227
FMO2-HF: Nuclear repulsion	5214097.177876
FMO2-HF: Total energy	-135773.203351
FMO2-MP2: Total energy	-136169.634994

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:999:HIS)

Summations of interaction energy for fragment #1(B:999:HIS)

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.
-19.837	-30.975	33.633	-12.528	-9.969	-0.079

Interaction energy analysis for fragmet #1(B:999:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.062

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	1001	GLY	0	0.085	0.052	1.599	-14.968	-29.666	28.607	-9.385	-4.525	-0.065
4	B	1002	ARG	1	0.830	0.939	1.974	4.947	6.111	3.552	-1.833	-2.884	-0.005
5	B	1003	ILE	0	0.018	-0.003	3.909	0.551	0.756	0.002	-0.073	-0.135	0.000
6	B	1004	GLY	0	0.001	-0.002	7.142	0.191	0.191	0.000	0.000	0.000	0.000
7	B	1005	ILE	0	-0.033	-0.028	7.877	0.250	0.250	0.000	0.000	0.000	0.000
8	B	1006	PRO	0	0.032	0.005	11.361	0.133	0.133	0.000	0.000	0.000	0.000
9	B	1007	ARG	1	0.944	0.980	13.265	0.403	0.403	0.000	0.000	0.000	0.000
10	B	1008	GLU	-1	-0.794	-0.895	16.855	-0.657	-0.657	0.000	0.000	0.000	0.000
11	B	1009	ARG	1	0.875	0.920	18.405	0.374	0.374	0.000	0.000	0.000	0.000
12	B	1010	LEU	0	-0.014	0.012	21.065	0.038	0.038	0.000	0.000	0.000	0.000
13	B	1011	THR	0	0.011	-0.015	23.954	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	1012	ASN	0	-0.039	-0.027	27.277	0.003	0.003	0.000	0.000	0.000	0.000
15	B	1013	GLU	-1	-0.738	-0.811	22.491	-0.412	-0.412	0.000	0.000	0.000	0.000
16	B	1014	THR	0	-0.038	-0.045	24.554	-0.010	-0.010	0.000	0.000	0.000	0.000
17	B	1015	ARG	1	0.780	0.858	22.793	0.416	0.416	0.000	0.000	0.000	0.000
18	B	1016	VAL	0	0.018	0.013	17.149	-0.015	-0.015	0.000	0.000	0.000	0.000
19	B	1017	ALA	0	-0.010	-0.010	15.423	0.030	0.030	0.000	0.000	0.000	0.000
20	B	1018	ALA	0	0.009	0.001	14.788	-0.087	-0.087	0.000	0.000	0.000	0.000
21	B	1019	THR	0	0.001	-0.010	16.802	0.066	0.066	0.000	0.000	0.000	0.000
22	B	1020	PRO	0	0.036	0.019	17.232	-0.079	-0.079	0.000	0.000	0.000	0.000
23	B	1021	LYS	1	1.022	1.001	17.679	0.379	0.379	0.000	0.000	0.000	0.000
24	B	1022	THR	0	0.029	0.025	16.285	0.009	0.009	0.000	0.000	0.000	0.000
25	B	1023	VAL	0	0.014	0.008	12.405	-0.131	-0.131	0.000	0.000	0.000	0.000
26	B	1024	GLU	-1	-0.925	-0.960	13.840	-0.604	-0.604	0.000	0.000	0.000	0.000
27	B	1025	GLN	0	-0.114	-0.073	15.815	-0.019	-0.019	0.000	0.000	0.000	0.000
28	B	1026	LEU	0	0.012	0.012	11.489	-0.008	-0.008	0.000	0.000	0.000	0.000
29	B	1027	LEU	0	0.042	0.032	10.140	-0.234	-0.234	0.000	0.000	0.000	0.000
30	B	1028	LYS	1	0.868	0.937	11.878	0.624	0.624	0.000	0.000	0.000	0.000
31	B	1029	LEU	0	-0.094	-0.042	12.439	0.161	0.161	0.000	0.000	0.000	0.000
32	B	1030	GLY	0	0.075	0.042	9.838	-0.081	-0.081	0.000	0.000	0.000	0.000
33	B	1031	PHE	0	-0.022	0.000	6.661	-0.482	-0.482	0.000	0.000	0.000	0.000
34	B	1032	THR	0	-0.005	-0.009	4.216	0.768	1.048	-0.001	-0.043	-0.236	0.000
35	B	1033	VAL	0	0.001	-0.011	6.534	-0.608	-0.608	0.000	0.000	0.000	0.000
36	B	1034	ALA	0	0.022	0.025	6.663	0.463	0.463	0.000	0.000	0.000	0.000
37	B	1035	VAL	0	-0.017	-0.015	8.311	-0.116	-0.116	0.000	0.000	0.000	0.000
38	B	1036	GLU	-1	-0.887	-0.942	11.989	-0.478	-0.478	0.000	0.000	0.000	0.000
39	B	1037	SER	0	-0.024	-0.050	13.259	0.054	0.054	0.000	0.000	0.000	0.000
40	B	1038	GLY	0	-0.031	-0.047	16.355	0.018	0.018	0.000	0.000	0.000	0.000
41	B	1039	ALA	0	-0.032	-0.014	15.824	0.031	0.031	0.000	0.000	0.000	0.000
42	B	1040	GLY	0	0.022	0.005	17.901	0.002	0.002	0.000	0.000	0.000	0.000
43	B	1041	GLN	0	-0.012	0.003	20.278	0.035	0.035	0.000	0.000	0.000	0.000
44	B	1042	LEU	0	-0.003	-0.001	23.247	0.027	0.027	0.000	0.000	0.000	0.000
45	B	1043	ALA	0	0.001	0.008	22.952	0.018	0.018	0.000	0.000	0.000	0.000
46	B	1044	SER	0	-0.062	-0.014	24.972	0.009	0.009	0.000	0.000	0.000	0.000
47	B	1045	PHE	0	-0.032	-0.022	20.506	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	1046	ASP	-1	-0.818	-0.918	20.983	-0.311	-0.311	0.000	0.000	0.000	0.000
49	B	1047	ASP	-1	-0.754	-0.860	17.901	-0.414	-0.414	0.000	0.000	0.000	0.000
50	B	1048	LYS	1	0.918	0.959	17.697	0.173	0.173	0.000	0.000	0.000	0.000
51	B	1049	ALA	0	0.068	0.046	19.448	0.003	0.003	0.000	0.000	0.000	0.000
52	B	1050	PHE	0	-0.003	-0.010	14.702	-0.037	-0.037	0.000	0.000	0.000	0.000
53	B	1051	VAL	0	-0.012	-0.002	14.718	-0.042	-0.042	0.000	0.000	0.000	0.000
54	B	1052	GLN	0	-0.089	-0.053	15.801	0.021	0.021	0.000	0.000	0.000	0.000
55	B	1053	ALA	0	-0.032	0.001	16.133	0.027	0.027	0.000	0.000	0.000	0.000
56	B	1054	GLY	0	-0.013	-0.009	13.503	-0.063	-0.063	0.000	0.000	0.000	0.000
57	B	1055	ALA	0	-0.046	-0.009	10.447	-0.078	-0.078	0.000	0.000	0.000	0.000
58	B	1056	GLU	-1	-0.953	-0.971	6.889	-0.156	-0.156	0.000	0.000	0.000	0.000
59	B	1057	ILE	0	-0.060	-0.026	10.506	-0.226	-0.226	0.000	0.000	0.000	0.000
60	B	1058	VAL	0	-0.006	0.003	7.859	0.079	0.079	0.000	0.000	0.000	0.000
61	B	1059	GLU	-1	-0.874	-0.954	11.251	-0.259	-0.259	0.000	0.000	0.000	0.000
62	B	1060	GLY	0	0.024	0.003	12.268	0.006	0.006	0.000	0.000	0.000	0.000
63	B	1061	ASN	0	0.082	0.010	11.372	-0.189	-0.189	0.000	0.000	0.000	0.000
64	B	1062	SER	0	-0.033	-0.007	7.920	0.033	0.033	0.000	0.000	0.000	0.000
65	B	1063	VAL	0	-0.012	0.007	6.653	-0.431	-0.431	0.000	0.000	0.000	0.000
66	B	1064	TRP	0	0.019	0.004	6.898	-0.643	-0.643	0.000	0.000	0.000	0.000
67	B	1065	GLN	0	-0.068	-0.007	4.266	0.456	0.558	-0.001	-0.021	-0.080	0.000
68	B	1066	SER	0	-0.060	-0.048	2.431	-3.558	-2.206	1.474	-1.157	-1.669	-0.009
69	B	1067	GLU	-1	-0.802	-0.877	3.379	-4.024	-3.660	0.001	-0.009	-0.356	0.000
70	B	1068	ILE	0	-0.020	-0.006	5.024	1.217	1.310	-0.001	-0.007	-0.084	0.000
71	B	1069	ILE	0	-0.001	0.015	7.252	-0.309	-0.309	0.000	0.000	0.000	0.000
72	B	1070	LEU	0	-0.035	-0.007	9.739	0.226	0.226	0.000	0.000	0.000	0.000
73	B	1071	LYS	1	0.890	0.933	12.954	0.730	0.730	0.000	0.000	0.000	0.000
74	B	1072	VAL	0	-0.026	-0.016	15.766	0.009	0.009	0.000	0.000	0.000	0.000
75	B	1073	ASN	0	-0.078	-0.055	19.518	0.038	0.038	0.000	0.000	0.000	0.000
76	B	1074	ALA	0	0.023	0.021	18.668	-0.056	-0.056	0.000	0.000	0.000	0.000
77	B	1075	PRO	0	-0.034	-0.014	15.517	0.022	0.022	0.000	0.000	0.000	0.000
78	B	1076	LEU	0	0.017	0.014	17.938	0.048	0.048	0.000	0.000	0.000	0.000
79	B	1077	ASP	-1	-0.838	-0.935	18.940	-0.254	-0.254	0.000	0.000	0.000	0.000
80	B	1078	ASP	-1	-0.892	-0.944	18.863	-0.279	-0.279	0.000	0.000	0.000	0.000
81	B	1079	GLU	-1	-0.824	-0.924	15.214	-0.533	-0.533	0.000	0.000	0.000	0.000
82	B	1080	ILE	0	-0.001	-0.004	14.354	-0.038	-0.038	0.000	0.000	0.000	0.000
83	B	1081	ALA	0	-0.029	-0.016	15.043	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	1082	LEU	0	-0.052	-0.024	11.602	0.085	0.085	0.000	0.000	0.000	0.000
85	B	1083	LEU	0	-0.022	0.012	10.485	-0.051	-0.051	0.000	0.000	0.000	0.000
86	B	1084	ASN	0	0.011	0.009	6.779	0.121	0.121	0.000	0.000	0.000	0.000
87	B	1085	PRO	0	0.016	0.000	9.989	-0.210	-0.210	0.000	0.000	0.000	0.000
88	B	1086	GLY	0	-0.018	-0.004	9.864	0.094	0.094	0.000	0.000	0.000	0.000
89	B	1087	THR	0	-0.035	-0.001	7.957	-0.390	-0.390	0.000	0.000	0.000	0.000
90	B	1088	THR	0	-0.030	-0.026	9.132	0.352	0.352	0.000	0.000	0.000	0.000
91	B	1089	LEU	0	-0.008	-0.007	10.601	-0.254	-0.254	0.000	0.000	0.000	0.000
92	B	1090	VAL	0	-0.014	-0.011	12.882	0.114	0.114	0.000	0.000	0.000	0.000
93	B	1091	SER	0	0.014	-0.019	15.342	-0.044	-0.044	0.000	0.000	0.000	0.000
94	B	1092	PHE	0	-0.047	-0.011	18.083	0.029	0.029	0.000	0.000	0.000	0.000
95	B	1093	ILE	0	-0.036	-0.010	18.476	-0.011	-0.011	0.000	0.000	0.000	0.000
96	B	1094	TRP	0	0.019	0.005	22.478	0.042	0.042	0.000	0.000	0.000	0.000
97	B	1095	PRO	0	0.084	0.029	24.884	0.025	0.025	0.000	0.000	0.000	0.000
98	B	1096	ALA	0	-0.060	-0.023	26.422	0.022	0.022	0.000	0.000	0.000	0.000
99	B	1097	GLN	0	-0.036	-0.035	29.527	0.002	0.002	0.000	0.000	0.000	0.000
100	B	1098	ASN	0	-0.041	-0.003	25.845	0.022	0.022	0.000	0.000	0.000	0.000
101	B	1099	PRO	0	0.043	0.021	26.108	-0.019	-0.019	0.000	0.000	0.000	0.000
102	B	1100	GLU	-1	-0.813	-0.932	26.532	-0.246	-0.246	0.000	0.000	0.000	0.000
103	B	1101	LEU	0	-0.035	0.001	20.324	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	1102	MET	0	-0.026	-0.008	21.835	-0.036	-0.036	0.000	0.000	0.000	0.000
105	B	1103	GLN	0	-0.038	-0.006	22.063	-0.026	-0.026	0.000	0.000	0.000	0.000
106	B	1104	LYS	1	0.907	0.951	20.746	0.246	0.246	0.000	0.000	0.000	0.000
107	B	1105	LEU	0	-0.011	-0.012	16.409	-0.011	-0.011	0.000	0.000	0.000	0.000
108	B	1106	ALA	0	0.009	0.008	17.571	-0.022	-0.022	0.000	0.000	0.000	0.000
109	B	1107	GLU	-1	-0.876	-0.938	19.095	-0.167	-0.167	0.000	0.000	0.000	0.000
110	B	1108	ARG	1	0.801	0.909	13.389	0.211	0.211	0.000	0.000	0.000	0.000
111	B	1109	ASN	0	-0.009	-0.014	14.417	-0.027	-0.027	0.000	0.000	0.000	0.000
112	B	1110	VAL	0	-0.004	0.012	11.883	-0.041	-0.041	0.000	0.000	0.000	0.000
113	B	1111	THR	0	-0.019	-0.011	13.354	0.145	0.145	0.000	0.000	0.000	0.000
114	B	1112	VAL	0	-0.005	0.003	14.192	-0.118	-0.118	0.000	0.000	0.000	0.000
115	B	1113	MET	0	-0.036	-0.010	16.057	0.094	0.094	0.000	0.000	0.000	0.000
116	B	1114	ALA	0	0.050	0.023	18.299	-0.028	-0.028	0.000	0.000	0.000	0.000
117	B	1115	MET	0	-0.014	-0.019	19.505	0.011	0.011	0.000	0.000	0.000	0.000
118	B	1116	ASP	-1	-0.819	-0.924	22.165	-0.447	-0.447	0.000	0.000	0.000	0.000
119	B	1117	SER	0	-0.068	-0.034	24.412	0.042	0.042	0.000	0.000	0.000	0.000
120	B	1118	VAL	0	-0.011	0.004	23.759	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	1119	PRO	0	-0.001	0.006	26.102	0.036	0.036	0.000	0.000	0.000	0.000
122	B	1120	ARG	1	0.982	1.001	29.486	0.287	0.287	0.000	0.000	0.000	0.000
123	B	1121	ILE	0	0.025	0.000	30.136	0.025	0.025	0.000	0.000	0.000	0.000
124	B	1122	SER	0	0.066	0.015	31.563	-0.018	-0.018	0.000	0.000	0.000	0.000
125	B	1123	ARG	1	0.832	0.908	27.702	0.405	0.405	0.000	0.000	0.000	0.000
126	B	1124	ALA	0	0.049	0.030	27.025	-0.031	-0.031	0.000	0.000	0.000	0.000
127	B	1125	GLN	0	0.030	0.012	27.366	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	1126	SER	0	-0.041	-0.015	25.239	-0.011	-0.011	0.000	0.000	0.000	0.000
129	B	1127	LEU	0	0.014	0.026	21.876	-0.037	-0.037	0.000	0.000	0.000	0.000
130	B	1128	ASP	-1	-0.851	-0.923	24.078	-0.431	-0.431	0.000	0.000	0.000	0.000
131	B	1129	ALA	0	0.071	0.033	23.263	0.022	0.022	0.000	0.000	0.000	0.000
132	B	1130	LEU	0	-0.018	-0.007	25.403	0.026	0.026	0.000	0.000	0.000	0.000
133	B	1131	SER	0	-0.018	-0.008	28.603	0.036	0.036	0.000	0.000	0.000	0.000
134	B	1132	SER	0	-0.049	-0.043	26.095	0.031	0.031	0.000	0.000	0.000	0.000
135	B	1133	MET	0	-0.045	-0.016	25.999	0.019	0.019	0.000	0.000	0.000	0.000
136	B	1134	ALA	0	0.019	0.012	29.332	0.023	0.023	0.000	0.000	0.000	0.000
137	B	1135	ASN	0	0.008	0.004	32.010	0.035	0.035	0.000	0.000	0.000	0.000
138	B	1136	ILE	0	-0.039	-0.022	29.072	0.019	0.019	0.000	0.000	0.000	0.000
139	B	1137	ALA	0	0.023	0.003	32.550	0.017	0.017	0.000	0.000	0.000	0.000
140	B	1138	GLY	0	0.048	0.028	34.517	0.016	0.016	0.000	0.000	0.000	0.000
141	B	1139	TYR	0	0.003	-0.003	35.504	0.014	0.014	0.000	0.000	0.000	0.000
142	B	1140	ARG	1	0.814	0.887	34.594	0.229	0.229	0.000	0.000	0.000	0.000
143	B	1141	ALA	0	0.022	0.016	36.817	0.011	0.011	0.000	0.000	0.000	0.000
144	B	1142	ILE	0	0.004	0.012	39.552	0.011	0.011	0.000	0.000	0.000	0.000
145	B	1143	VAL	0	-0.035	-0.015	38.228	0.008	0.008	0.000	0.000	0.000	0.000
146	B	1144	GLU	-1	-0.818	-0.913	37.599	-0.185	-0.185	0.000	0.000	0.000	0.000
147	B	1145	ALA	0	0.020	0.007	41.293	0.009	0.009	0.000	0.000	0.000	0.000
148	B	1146	ALA	0	-0.031	-0.028	44.268	0.008	0.008	0.000	0.000	0.000	0.000
149	B	1147	HIS	0	-0.084	-0.028	42.676	0.008	0.008	0.000	0.000	0.000	0.000
150	B	1148	GLU	-1	-0.853	-0.926	43.995	-0.128	-0.128	0.000	0.000	0.000	0.000
151	B	1149	PHE	0	0.001	0.011	46.817	0.008	0.008	0.000	0.000	0.000	0.000
152	B	1150	GLY	0	0.008	0.008	49.764	0.001	0.001	0.000	0.000	0.000	0.000
153	B	1151	ARG	1	0.887	0.939	52.460	0.098	0.098	0.000	0.000	0.000	0.000
154	B	1152	PHE	0	-0.001	0.000	51.927	-0.004	-0.004	0.000	0.000	0.000	0.000
155	B	1153	PHE	0	0.078	0.029	46.959	0.001	0.001	0.000	0.000	0.000	0.000
156	B	1154	THR	0	-0.036	-0.029	50.049	0.001	0.001	0.000	0.000	0.000	0.000
157	B	1155	GLY	0	0.000	0.014	52.462	0.004	0.004	0.000	0.000	0.000	0.000
158	B	1156	GLN	0	0.013	-0.011	54.194	0.003	0.003	0.000	0.000	0.000	0.000
159	B	1157	ILE	0	-0.047	-0.019	57.846	0.003	0.003	0.000	0.000	0.000	0.000
160	B	1158	THR	0	0.002	-0.006	59.348	0.000	0.000	0.000	0.000	0.000	0.000
161	B	1159	ALA	0	0.007	-0.015	62.003	0.002	0.002	0.000	0.000	0.000	0.000
162	B	1160	ALA	0	-0.018	0.003	63.574	0.002	0.002	0.000	0.000	0.000	0.000
163	B	1161	GLY	0	0.044	0.030	64.964	0.000	0.000	0.000	0.000	0.000	0.000
164	B	1162	LYS	1	0.901	0.955	62.363	0.072	0.072	0.000	0.000	0.000	0.000
165	B	1163	VAL	0	0.015	0.015	57.426	0.002	0.002	0.000	0.000	0.000	0.000
166	B	1164	PRO	0	-0.021	-0.016	58.969	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	1165	PRO	0	0.013	0.003	54.431	0.000	0.000	0.000	0.000	0.000	0.000
168	B	1166	ALA	0	-0.002	0.015	51.594	0.003	0.003	0.000	0.000	0.000	0.000
169	B	1167	LYS	1	0.899	0.962	53.173	0.096	0.096	0.000	0.000	0.000	0.000
170	B	1168	VAL	0	0.026	0.002	46.991	0.000	0.000	0.000	0.000	0.000	0.000
171	B	1169	MET	0	0.019	0.019	49.859	0.001	0.001	0.000	0.000	0.000	0.000
172	B	1170	VAL	0	-0.040	-0.018	43.880	-0.004	-0.004	0.000	0.000	0.000	0.000
173	B	1171	ILE	0	0.018	0.005	46.003	0.003	0.003	0.000	0.000	0.000	0.000
174	B	1172	GLY	0	-0.004	0.012	43.398	-0.008	-0.008	0.000	0.000	0.000	0.000
175	B	1173	ALA	0	0.021	-0.010	42.914	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	1174	GLY	0	0.004	-0.003	39.318	-0.004	-0.004	0.000	0.000	0.000	0.000
177	B	1175	VAL	0	0.009	-0.004	33.563	0.005	0.005	0.000	0.000	0.000	0.000
178	B	1176	ALA	0	0.016	0.013	36.083	0.001	0.001	0.000	0.000	0.000	0.000
179	B	1177	GLY	0	0.058	0.024	37.402	0.006	0.006	0.000	0.000	0.000	0.000
180	B	1178	LEU	0	0.004	-0.009	39.574	0.007	0.007	0.000	0.000	0.000	0.000
181	B	1179	ALA	0	-0.005	0.013	36.850	0.005	0.005	0.000	0.000	0.000	0.000
182	B	1180	ALA	0	-0.011	-0.006	38.933	0.006	0.006	0.000	0.000	0.000	0.000
183	B	1181	ILE	0	0.014	0.005	41.471	0.008	0.008	0.000	0.000	0.000	0.000
184	B	1182	GLY	0	0.032	0.018	41.738	0.007	0.007	0.000	0.000	0.000	0.000
185	B	1183	ALA	0	-0.021	-0.009	40.193	0.005	0.005	0.000	0.000	0.000	0.000
186	B	1184	ALA	0	0.017	-0.008	42.166	0.008	0.008	0.000	0.000	0.000	0.000
187	B	1185	ASN	0	-0.003	-0.008	45.551	0.012	0.012	0.000	0.000	0.000	0.000
188	B	1186	SER	0	-0.073	-0.025	43.055	0.005	0.005	0.000	0.000	0.000	0.000
189	B	1187	LEU	0	-0.040	-0.013	44.194	0.006	0.006	0.000	0.000	0.000	0.000
190	B	1188	GLY	0	-0.002	0.012	47.282	0.007	0.007	0.000	0.000	0.000	0.000
191	B	1189	ALA	0	-0.032	-0.005	49.287	0.006	0.006	0.000	0.000	0.000	0.000
192	B	1190	ILE	0	-0.031	-0.011	51.108	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	1191	VAL	0	0.014	0.008	47.389	0.000	0.000	0.000	0.000	0.000	0.000
194	B	1192	ARG	1	0.849	0.916	50.781	0.113	0.113	0.000	0.000	0.000	0.000
195	B	1193	ALA	0	0.010	0.003	47.336	-0.004	-0.004	0.000	0.000	0.000	0.000
196	B	1194	PHE	0	0.025	0.026	48.646	0.004	0.004	0.000	0.000	0.000	0.000
197	B	1195	ASP	-1	-0.740	-0.852	44.333	-0.192	-0.192	0.000	0.000	0.000	0.000
198	B	1196	THR	0	0.013	0.011	47.122	0.003	0.003	0.000	0.000	0.000	0.000
199	B	1197	ARG	1	0.826	0.895	40.733	0.202	0.202	0.000	0.000	0.000	0.000
200	B	1198	PRO	0	0.031	0.010	47.492	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	1199	GLU	-1	-0.892	-0.957	44.888	-0.171	-0.171	0.000	0.000	0.000	0.000
202	B	1200	VAL	0	-0.018	0.003	43.479	-0.005	-0.005	0.000	0.000	0.000	0.000
203	B	1201	LYS	1	0.912	0.973	46.138	0.128	0.128	0.000	0.000	0.000	0.000
204	B	1202	GLU	-1	-0.906	-0.973	48.489	-0.147	-0.147	0.000	0.000	0.000	0.000
205	B	1203	GLN	0	0.007	0.005	40.529	0.004	0.004	0.000	0.000	0.000	0.000
206	B	1204	VAL	0	0.030	0.030	46.045	0.000	0.000	0.000	0.000	0.000	0.000
207	B	1205	GLN	0	0.041	0.024	47.607	0.002	0.002	0.000	0.000	0.000	0.000
208	B	1206	SER	0	-0.112	-0.064	46.759	0.002	0.002	0.000	0.000	0.000	0.000
209	B	1207	MET	0	-0.090	-0.039	42.752	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	1208	GLY	0	-0.010	-0.001	47.608	0.002	0.002	0.000	0.000	0.000	0.000
211	B	1209	ALA	0	-0.027	0.002	48.990	0.004	0.004	0.000	0.000	0.000	0.000
212	B	1210	GLU	-1	-0.926	-0.973	50.940	-0.112	-0.112	0.000	0.000	0.000	0.000
213	B	1211	PHE	0	-0.030	-0.033	48.496	-0.003	-0.003	0.000	0.000	0.000	0.000
214	B	1212	LEU	0	-0.016	-0.012	52.391	0.005	0.005	0.000	0.000	0.000	0.000
215	B	1213	GLU	-1	-0.947	-0.971	53.846	-0.114	-0.114	0.000	0.000	0.000	0.000
216	B	1214	LEU	0	-0.050	-0.025	54.142	0.001	0.001	0.000	0.000	0.000	0.000
217	B	1215	ASP	-1	-0.975	-0.973	57.988	-0.090	-0.090	0.000	0.000	0.000	0.000
218	B	1231	SER	0	0.026	0.001	53.103	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	1232	ASP	-1	-0.903	-0.966	54.852	-0.104	-0.104	0.000	0.000	0.000	0.000
220	B	1233	ALA	0	-0.034	-0.019	57.301	0.001	0.001	0.000	0.000	0.000	0.000
221	B	1234	PHE	0	0.002	0.004	51.396	0.001	0.001	0.000	0.000	0.000	0.000
222	B	1235	ILE	0	0.071	0.031	51.656	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	1236	LYS	1	0.934	0.979	54.653	0.088	0.088	0.000	0.000	0.000	0.000
224	B	1237	ALA	0	0.043	0.020	57.944	0.001	0.001	0.000	0.000	0.000	0.000
225	B	1238	GLU	-1	-0.905	-0.959	49.973	-0.138	-0.138	0.000	0.000	0.000	0.000
226	B	1239	MET	0	-0.053	-0.036	52.832	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	1240	GLU	-1	-0.924	-0.967	55.624	-0.089	-0.089	0.000	0.000	0.000	0.000
228	B	1241	LEU	0	-0.009	0.015	53.851	0.002	0.002	0.000	0.000	0.000	0.000
229	B	1242	PHE	0	0.000	-0.018	50.194	0.000	0.000	0.000	0.000	0.000	0.000
230	B	1243	ALA	0	0.029	0.008	54.644	0.001	0.001	0.000	0.000	0.000	0.000
231	B	1244	ALA	0	-0.057	-0.027	57.549	0.003	0.003	0.000	0.000	0.000	0.000
232	B	1245	GLN	0	0.085	0.040	54.694	0.000	0.000	0.000	0.000	0.000	0.000
233	B	1246	ALA	0	0.001	0.003	54.827	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	1247	LYS	1	0.918	0.966	55.817	0.090	0.090	0.000	0.000	0.000	0.000
235	B	1248	GLU	-1	-0.959	-0.967	58.038	-0.094	-0.094	0.000	0.000	0.000	0.000
236	B	1249	VAL	0	-0.089	-0.046	52.881	0.000	0.000	0.000	0.000	0.000	0.000
237	B	1250	ASP	-1	-0.866	-0.936	52.894	-0.103	-0.103	0.000	0.000	0.000	0.000
238	B	1251	ILE	0	-0.015	-0.008	46.905	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	1252	ILE	0	-0.002	-0.003	47.624	0.000	0.000	0.000	0.000	0.000	0.000
240	B	1253	VAL	0	0.001	0.005	42.032	-0.003	-0.003	0.000	0.000	0.000	0.000
241	B	1254	THR	0	-0.035	-0.026	43.700	0.003	0.003	0.000	0.000	0.000	0.000
242	B	1255	THR	0	-0.045	-0.037	39.606	-0.009	-0.009	0.000	0.000	0.000	0.000
243	B	1256	ALA	0	0.024	0.033	40.018	-0.010	-0.010	0.000	0.000	0.000	0.000
244	B	1257	LEU	0	0.005	0.006	35.239	0.006	0.006	0.000	0.000	0.000	0.000
245	B	1258	ILE	0	-0.036	-0.016	36.986	-0.007	-0.007	0.000	0.000	0.000	0.000
246	B	1259	PRO	0	0.019	-0.008	32.016	0.008	0.008	0.000	0.000	0.000	0.000
247	B	1260	GLY	0	0.033	0.013	34.092	0.004	0.004	0.000	0.000	0.000	0.000
248	B	1261	LYS	1	0.907	0.970	35.017	0.198	0.198	0.000	0.000	0.000	0.000
249	B	1262	PRO	0	0.011	-0.001	38.791	-0.005	-0.005	0.000	0.000	0.000	0.000
250	B	1263	ALA	0	-0.001	0.012	40.789	0.000	0.000	0.000	0.000	0.000	0.000
251	B	1264	PRO	0	-0.015	0.004	42.344	0.007	0.007	0.000	0.000	0.000	0.000
252	B	1265	LYS	1	0.898	0.948	44.567	0.144	0.144	0.000	0.000	0.000	0.000
253	B	1266	LEU	0	-0.002	0.001	46.538	0.003	0.003	0.000	0.000	0.000	0.000
254	B	1267	ILE	0	0.021	0.004	47.877	0.004	0.004	0.000	0.000	0.000	0.000
255	B	1268	THR	0	0.047	0.000	50.682	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	1269	ARG	1	0.983	0.969	51.070	0.105	0.105	0.000	0.000	0.000	0.000
257	B	1270	GLU	-1	-0.906	-0.944	54.596	-0.085	-0.085	0.000	0.000	0.000	0.000
258	B	1271	MET	0	-0.082	-0.004	54.435	0.000	0.000	0.000	0.000	0.000	0.000
259	B	1272	VAL	0	0.038	0.029	51.370	0.001	0.001	0.000	0.000	0.000	0.000
260	B	1273	ASP	-1	-0.827	-0.892	54.597	-0.091	-0.091	0.000	0.000	0.000	0.000
261	B	1274	SER	0	-0.147	-0.080	57.900	0.003	0.003	0.000	0.000	0.000	0.000
262	B	1275	MET	0	-0.054	-0.015	52.246	0.000	0.000	0.000	0.000	0.000	0.000
263	B	1276	LYS	1	0.969	0.990	57.487	0.093	0.093	0.000	0.000	0.000	0.000
264	B	1277	ALA	0	0.048	0.051	56.483	-0.004	-0.004	0.000	0.000	0.000	0.000
265	B	1278	GLY	0	-0.060	-0.034	54.125	0.001	0.001	0.000	0.000	0.000	0.000
266	B	1279	SER	0	-0.041	-0.041	52.743	-0.004	-0.004	0.000	0.000	0.000	0.000
267	B	1280	VAL	0	-0.024	-0.013	46.331	0.000	0.000	0.000	0.000	0.000	0.000
268	B	1281	ILE	0	0.012	0.013	46.052	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	1282	VAL	0	-0.020	0.001	40.796	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	1283	ASP	-1	-0.717	-0.842	42.432	-0.169	-0.169	0.000	0.000	0.000	0.000
271	B	1284	LEU	0	-0.036	-0.030	37.138	-0.006	-0.006	0.000	0.000	0.000	0.000
272	B	1285	ALA	0	-0.017	0.001	37.591	-0.013	-0.013	0.000	0.000	0.000	0.000
273	B	1286	ALA	0	0.021	0.008	38.366	0.004	0.004	0.000	0.000	0.000	0.000
274	B	1287	GLN	0	0.014	0.004	33.421	0.015	0.015	0.000	0.000	0.000	0.000
275	B	1288	ASN	0	-0.069	-0.024	35.711	-0.006	-0.006	0.000	0.000	0.000	0.000
276	B	1289	GLY	0	0.012	-0.006	38.249	0.008	0.008	0.000	0.000	0.000	0.000
277	B	1290	GLY	0	0.022	0.019	41.030	0.008	0.008	0.000	0.000	0.000	0.000
278	B	1291	ASN	0	-0.057	-0.046	42.542	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	1292	CYS	0	-0.021	0.009	45.220	0.009	0.009	0.000	0.000	0.000	0.000
280	B	1293	GLU	-1	-0.881	-0.951	46.800	-0.112	-0.112	0.000	0.000	0.000	0.000
281	B	1294	TYR	0	-0.095	-0.085	49.246	0.002	0.002	0.000	0.000	0.000	0.000
282	B	1295	THR	0	-0.062	-0.065	42.545	0.002	0.002	0.000	0.000	0.000	0.000
283	B	1296	VAL	0	0.001	0.021	42.692	0.002	0.002	0.000	0.000	0.000	0.000
284	B	1297	PRO	0	-0.014	-0.018	38.644	-0.004	-0.004	0.000	0.000	0.000	0.000
285	B	1298	GLY	0	-0.030	-0.014	37.154	0.002	0.002	0.000	0.000	0.000	0.000
286	B	1299	GLU	-1	-0.972	-0.977	38.067	-0.133	-0.133	0.000	0.000	0.000	0.000
287	B	1300	ILE	0	-0.031	-0.015	41.327	-0.004	-0.004	0.000	0.000	0.000	0.000
288	B	1301	PHE	0	0.019	0.025	44.172	0.005	0.005	0.000	0.000	0.000	0.000
289	B	1302	THR	0	-0.039	-0.033	47.409	-0.002	-0.002	0.000	0.000	0.000	0.000
290	B	1303	THR	0	0.004	-0.015	50.658	0.002	0.002	0.000	0.000	0.000	0.000
291	B	1304	GLU	-1	-0.898	-0.956	53.608	-0.078	-0.078	0.000	0.000	0.000	0.000
292	B	1305	ASN	0	-0.045	0.001	56.580	0.001	0.001	0.000	0.000	0.000	0.000
293	B	1306	GLY	0	-0.012	-0.014	55.070	0.001	0.001	0.000	0.000	0.000	0.000
294	B	1307	VAL	0	-0.027	-0.001	51.120	-0.002	-0.002	0.000	0.000	0.000	0.000
295	B	1308	LYS	1	0.833	0.917	47.540	0.117	0.117	0.000	0.000	0.000	0.000
296	B	1309	VAL	0	0.021	0.002	45.708	-0.004	-0.004	0.000	0.000	0.000	0.000
297	B	1310	ILE	0	-0.004	-0.006	40.789	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	1311	GLY	0	0.053	0.018	41.027	-0.005	-0.005	0.000	0.000	0.000	0.000
299	B	1312	TYR	0	-0.029	-0.014	36.144	-0.007	-0.007	0.000	0.000	0.000	0.000
300	B	1313	THR	0	0.012	0.009	33.861	-0.002	-0.002	0.000	0.000	0.000	0.000
301	B	1314	ASP	-1	-0.820	-0.906	30.564	-0.256	-0.256	0.000	0.000	0.000	0.000
302	B	1315	LEU	0	0.019	0.007	31.898	-0.007	-0.007	0.000	0.000	0.000	0.000
303	B	1316	PRO	0	0.006	-0.015	28.357	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	1317	GLY	0	0.041	0.034	27.864	-0.016	-0.016	0.000	0.000	0.000	0.000
305	B	1318	ARG	1	0.897	0.968	28.850	0.215	0.215	0.000	0.000	0.000	0.000
306	B	1319	LEU	0	-0.053	-0.027	30.563	0.017	0.017	0.000	0.000	0.000	0.000
307	B	1320	PRO	0	0.067	0.043	26.171	-0.024	-0.024	0.000	0.000	0.000	0.000
308	B	1321	THR	0	0.017	0.008	25.372	-0.031	-0.031	0.000	0.000	0.000	0.000
309	B	1322	GLN	0	-0.010	-0.013	25.481	-0.055	-0.055	0.000	0.000	0.000	0.000
310	B	1323	SER	0	-0.003	-0.013	26.150	-0.024	-0.024	0.000	0.000	0.000	0.000
311	B	1324	SER	0	0.041	-0.002	21.464	-0.036	-0.036	0.000	0.000	0.000	0.000
312	B	1325	GLN	0	0.018	0.037	21.629	-0.070	-0.070	0.000	0.000	0.000	0.000
313	B	1326	LEU	0	-0.048	-0.023	22.760	-0.043	-0.043	0.000	0.000	0.000	0.000
314	B	1327	TYR	0	0.015	0.000	18.620	-0.011	-0.011	0.000	0.000	0.000	0.000
315	B	1328	GLY	0	0.089	0.035	18.759	-0.055	-0.055	0.000	0.000	0.000	0.000
316	B	1329	THR	0	-0.056	-0.045	18.753	-0.083	-0.083	0.000	0.000	0.000	0.000
317	B	1330	ASN	0	-0.024	0.000	21.004	-0.004	-0.004	0.000	0.000	0.000	0.000
318	B	1331	LEU	0	0.017	0.007	16.003	-0.020	-0.020	0.000	0.000	0.000	0.000
319	B	1332	VAL	0	0.014	0.014	16.462	-0.100	-0.100	0.000	0.000	0.000	0.000
320	B	1333	ASN	0	-0.079	-0.062	17.684	-0.058	-0.058	0.000	0.000	0.000	0.000
321	B	1334	LEU	0	0.035	0.015	17.302	0.036	0.036	0.000	0.000	0.000	0.000
322	B	1335	LEU	0	0.032	0.005	12.553	-0.002	-0.002	0.000	0.000	0.000	0.000
323	B	1336	LYS	1	0.886	0.948	15.466	0.714	0.714	0.000	0.000	0.000	0.000
324	B	1337	LEU	0	-0.065	-0.031	17.739	0.048	0.048	0.000	0.000	0.000	0.000
325	B	1338	LEU	0	-0.007	0.001	15.034	0.040	0.040	0.000	0.000	0.000	0.000
326	B	1339	CYS	0	-0.046	0.019	11.966	-0.081	-0.081	0.000	0.000	0.000	0.000
327	B	1340	LYS	1	0.933	0.953	14.553	0.705	0.705	0.000	0.000	0.000	0.000
328	B	1341	GLU	-1	-0.903	-0.948	14.485	-0.603	-0.603	0.000	0.000	0.000	0.000
329	B	1342	LYS	1	0.819	0.918	13.517	0.842	0.842	0.000	0.000	0.000	0.000
330	B	1343	ASP	-1	-0.823	-0.931	10.239	-1.657	-1.657	0.000	0.000	0.000	0.000
331	B	1344	GLY	0	-0.004	0.007	7.386	-0.404	-0.404	0.000	0.000	0.000	0.000
332	B	1345	ASN	0	-0.042	-0.024	7.318	-0.717	-0.717	0.000	0.000	0.000	0.000
333	B	1346	ILE	0	-0.007	0.007	9.751	0.385	0.385	0.000	0.000	0.000	0.000
334	B	1347	THR	0	0.003	-0.005	12.247	0.159	0.159	0.000	0.000	0.000	0.000
335	B	1348	VAL	0	-0.038	-0.018	15.631	0.049	0.049	0.000	0.000	0.000	0.000
336	B	1349	ASP	-1	-0.848	-0.937	18.451	-0.456	-0.456	0.000	0.000	0.000	0.000
337	B	1350	PHE	0	-0.050	-0.067	21.684	0.012	0.012	0.000	0.000	0.000	0.000
338	B	1351	ASP	-1	-0.872	-0.914	24.771	-0.336	-0.336	0.000	0.000	0.000	0.000
339	B	1352	ASP	-1	-0.870	-0.919	24.367	-0.496	-0.496	0.000	0.000	0.000	0.000
340	B	1353	VAL	0	0.000	-0.028	25.916	-0.023	-0.023	0.000	0.000	0.000	0.000
341	B	1354	VAL	0	-0.052	-0.026	24.307	0.007	0.007	0.000	0.000	0.000	0.000
342	B	1355	ILE	0	0.032	0.025	20.477	-0.024	-0.024	0.000	0.000	0.000	0.000
343	B	1356	ARG	1	0.852	0.928	22.785	0.385	0.385	0.000	0.000	0.000	0.000
344	B	1357	GLY	0	-0.046	-0.024	25.215	0.015	0.015	0.000	0.000	0.000	0.000
345	B	1358	VAL	0	0.014	0.013	20.439	0.005	0.005	0.000	0.000	0.000	0.000
346	B	1359	THR	0	0.002	-0.012	19.027	-0.062	-0.062	0.000	0.000	0.000	0.000
347	B	1360	VAL	0	-0.021	-0.001	20.612	0.062	0.062	0.000	0.000	0.000	0.000
348	B	1361	ILE	0	0.012	0.013	18.583	0.053	0.053	0.000	0.000	0.000	0.000
349	B	1362	ARG	1	0.925	0.968	18.048	0.505	0.505	0.000	0.000	0.000	0.000
350	B	1363	ALA	0	-0.025	-0.018	15.922	0.058	0.058	0.000	0.000	0.000	0.000
351	B	1364	GLY	0	0.046	0.030	16.932	0.063	0.063	0.000	0.000	0.000	0.000
352	B	1365	GLU	-1	-0.949	-0.949	18.979	-0.221	-0.221	0.000	0.000	0.000	0.000
353	B	1366	ILE	0	0.004	-0.005	21.829	-0.052	-0.052	0.000	0.000	0.000	0.000
354	B	1367	THR	0	-0.070	-0.048	22.848	0.013	0.013	0.000	0.000	0.000	0.000
355	B	1368	TRP	0	0.008	0.044	24.923	0.007	0.007	0.000	0.000	0.000	0.000
356	B	1369	PRO	0	0.001	-0.009	26.673	0.015	0.015	0.000	0.000	0.000	0.000
357	B	1370	ALA	0	0.009	-0.007	27.750	0.004	0.004	0.000	0.000	0.000	0.000
358	B	1371	PRO	0	-0.016	-0.021	29.368	0.018	0.018	0.000	0.000	0.000	0.000
359	B	1372	PRO	0	-0.006	-0.002	32.718	-0.012	-0.012	0.000	0.000	0.000	0.000
360	B	1373	ILE	0	0.031	0.021	31.972	-0.002	-0.002	0.000	0.000	0.000	0.000
361	B	1374	GLN	0	-0.029	-0.013	35.312	0.003	0.003	0.000	0.000	0.000	0.000
362	B	1375	VAL	0	-0.041	-0.027	34.317	-0.011	-0.011	0.000	0.000	0.000	0.000
363	B	1376	SER	0	0.031	0.014	36.773	0.011	0.011	0.000	0.000	0.000	0.000
364	B	1377	ALA	0	-0.007	0.018	37.691	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:999:HIS)