FMO DATABASE

FMODB ID: 3J6NL

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	OptAll
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	-5362425.073613
FMO2-HF: Nuclear repulsion	5226649.701605
FMO2-HF: Total energy	-135775.372008
FMO2-MP2: Total energy	-136171.982333

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.
-24.051	-20.195	11.281	-6.684	-8.457	-0.052

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 : -0.004 / 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	1001	GLY	0	0.063	0.035	1.874	-17.459	-18.292	9.033	-4.327	-3.874	-0.039
4	B	1002	ARG	1	0.724	0.860	2.388	3.064	5.058	1.036	-0.924	-2.106	-0.004
5	B	1003	ILE	0	-0.001	-0.011	4.320	0.831	0.930	-0.001	-0.033	-0.066	0.000
6	B	1004	GLY	0	0.022	0.012	7.533	0.341	0.341	0.000	0.000	0.000	0.000
7	B	1005	ILE	0	-0.038	-0.034	8.113	0.211	0.211	0.000	0.000	0.000	0.000
8	B	1006	PRO	0	0.021	0.002	11.091	0.194	0.194	0.000	0.000	0.000	0.000
9	B	1007	ARG	1	0.896	0.943	13.201	0.336	0.336	0.000	0.000	0.000	0.000
10	B	1008	GLU	-1	-0.745	-0.863	16.724	-0.703	-0.703	0.000	0.000	0.000	0.000
11	B	1009	ARG	1	0.811	0.872	17.804	0.447	0.447	0.000	0.000	0.000	0.000
12	B	1010	LEU	0	-0.020	0.016	20.979	0.042	0.042	0.000	0.000	0.000	0.000
13	B	1011	THR	0	0.019	-0.011	24.114	0.001	0.001	0.000	0.000	0.000	0.000
14	B	1012	ASN	0	-0.033	-0.023	27.448	0.001	0.001	0.000	0.000	0.000	0.000
15	B	1013	GLU	-1	-0.709	-0.779	22.670	-0.485	-0.485	0.000	0.000	0.000	0.000
16	B	1014	THR	0	-0.042	-0.044	25.246	0.004	0.004	0.000	0.000	0.000	0.000
17	B	1015	ARG	1	0.772	0.843	23.193	0.489	0.489	0.000	0.000	0.000	0.000
18	B	1016	VAL	0	0.016	0.005	17.322	-0.014	-0.014	0.000	0.000	0.000	0.000
19	B	1017	ALA	0	-0.007	-0.003	15.459	0.020	0.020	0.000	0.000	0.000	0.000
20	B	1018	ALA	0	-0.017	-0.011	15.267	-0.092	-0.092	0.000	0.000	0.000	0.000
21	B	1019	THR	0	0.026	0.001	17.229	0.082	0.082	0.000	0.000	0.000	0.000
22	B	1020	PRO	0	0.042	0.022	17.543	-0.104	-0.104	0.000	0.000	0.000	0.000
23	B	1021	LYS	1	0.909	0.927	18.044	0.465	0.465	0.000	0.000	0.000	0.000
24	B	1022	THR	0	-0.019	0.009	17.361	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	1023	VAL	0	0.049	0.022	12.608	-0.144	-0.144	0.000	0.000	0.000	0.000
26	B	1024	GLU	-1	-0.791	-0.880	13.996	-0.723	-0.723	0.000	0.000	0.000	0.000
27	B	1025	GLN	0	-0.079	-0.049	15.851	-0.043	-0.043	0.000	0.000	0.000	0.000
28	B	1026	LEU	0	0.023	0.017	11.443	0.003	0.003	0.000	0.000	0.000	0.000
29	B	1027	LEU	0	0.037	0.033	9.808	-0.244	-0.244	0.000	0.000	0.000	0.000
30	B	1028	LYS	1	0.775	0.888	11.803	0.790	0.790	0.000	0.000	0.000	0.000
31	B	1029	LEU	0	-0.072	-0.040	12.634	0.231	0.231	0.000	0.000	0.000	0.000
32	B	1030	GLY	0	0.066	0.038	9.988	-0.105	-0.105	0.000	0.000	0.000	0.000
33	B	1031	PHE	0	-0.019	-0.003	6.853	-0.497	-0.497	0.000	0.000	0.000	0.000
34	B	1032	THR	0	-0.007	-0.002	4.111	0.652	0.823	-0.001	-0.015	-0.156	0.000
35	B	1033	VAL	0	-0.009	-0.015	6.694	-0.499	-0.499	0.000	0.000	0.000	0.000
36	B	1034	ALA	0	0.012	0.023	6.678	0.579	0.579	0.000	0.000	0.000	0.000
37	B	1035	VAL	0	-0.023	-0.015	8.478	-0.168	-0.168	0.000	0.000	0.000	0.000
38	B	1036	GLU	-1	-0.830	-0.916	12.095	-0.369	-0.369	0.000	0.000	0.000	0.000
39	B	1037	SER	0	-0.005	-0.005	13.514	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	1038	GLY	0	-0.018	-0.027	16.760	0.011	0.011	0.000	0.000	0.000	0.000
41	B	1039	ALA	0	-0.026	-0.011	15.840	0.013	0.013	0.000	0.000	0.000	0.000
42	B	1040	GLY	0	0.037	0.010	17.958	-0.018	-0.018	0.000	0.000	0.000	0.000
43	B	1041	GLN	0	-0.012	-0.002	20.454	0.016	0.016	0.000	0.000	0.000	0.000
44	B	1042	LEU	0	-0.030	-0.012	23.316	0.027	0.027	0.000	0.000	0.000	0.000
45	B	1043	ALA	0	0.023	0.023	22.940	0.014	0.014	0.000	0.000	0.000	0.000
46	B	1044	SER	0	-0.074	-0.021	25.013	0.010	0.010	0.000	0.000	0.000	0.000
47	B	1045	PHE	0	-0.023	-0.020	20.731	-0.008	-0.008	0.000	0.000	0.000	0.000
48	B	1046	ASP	-1	-0.766	-0.883	21.027	-0.319	-0.319	0.000	0.000	0.000	0.000
49	B	1047	ASP	-1	-0.735	-0.861	17.672	-0.310	-0.310	0.000	0.000	0.000	0.000
50	B	1048	LYS	1	0.840	0.908	17.545	0.114	0.114	0.000	0.000	0.000	0.000
51	B	1049	ALA	0	0.049	0.031	19.725	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	1050	PHE	0	-0.016	-0.023	15.277	-0.053	-0.053	0.000	0.000	0.000	0.000
53	B	1051	VAL	0	-0.008	0.005	14.788	-0.071	-0.071	0.000	0.000	0.000	0.000
54	B	1052	GLN	0	-0.065	-0.034	16.168	-0.015	-0.015	0.000	0.000	0.000	0.000
55	B	1053	ALA	0	-0.065	-0.015	16.711	0.017	0.017	0.000	0.000	0.000	0.000
56	B	1054	GLY	0	-0.007	-0.010	13.852	-0.116	-0.116	0.000	0.000	0.000	0.000
57	B	1055	ALA	0	-0.044	-0.017	11.102	-0.174	-0.174	0.000	0.000	0.000	0.000
58	B	1056	GLU	-1	-0.835	-0.915	6.370	0.011	0.011	0.000	0.000	0.000	0.000
59	B	1057	ILE	0	-0.049	-0.026	10.324	-0.205	-0.205	0.000	0.000	0.000	0.000
60	B	1058	VAL	0	-0.026	-0.002	8.617	0.194	0.194	0.000	0.000	0.000	0.000
61	B	1059	GLU	-1	-0.844	-0.934	11.970	-0.177	-0.177	0.000	0.000	0.000	0.000
62	B	1060	GLY	0	0.049	0.027	12.776	0.085	0.085	0.000	0.000	0.000	0.000
63	B	1061	ASN	0	0.015	-0.012	11.703	-0.147	-0.147	0.000	0.000	0.000	0.000
64	B	1062	SER	0	-0.010	-0.005	8.657	0.051	0.051	0.000	0.000	0.000	0.000
65	B	1063	VAL	0	-0.016	0.002	6.889	-0.074	-0.074	0.000	0.000	0.000	0.000
66	B	1064	TRP	0	0.021	-0.001	6.764	-0.784	-0.784	0.000	0.000	0.000	0.000
67	B	1065	GLN	0	-0.047	-0.004	4.667	-0.273	-0.158	-0.001	-0.032	-0.082	0.000
68	B	1066	SER	0	-0.036	-0.031	2.460	-3.454	-1.643	1.214	-1.356	-1.670	-0.009
69	B	1067	GLU	-1	-0.792	-0.852	3.432	-4.428	-4.034	0.002	0.011	-0.407	0.000
70	B	1068	ILE	0	-0.001	0.006	5.141	1.582	1.687	-0.001	-0.008	-0.096	0.000
71	B	1069	ILE	0	0.000	0.011	7.243	-0.245	-0.245	0.000	0.000	0.000	0.000
72	B	1070	LEU	0	-0.024	-0.010	9.965	0.269	0.269	0.000	0.000	0.000	0.000
73	B	1071	LYS	1	0.835	0.897	13.277	0.835	0.835	0.000	0.000	0.000	0.000
74	B	1072	VAL	0	-0.012	0.002	16.134	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	1073	ASN	0	-0.086	-0.072	19.798	0.037	0.037	0.000	0.000	0.000	0.000
76	B	1074	ALA	0	0.058	0.030	18.760	-0.073	-0.073	0.000	0.000	0.000	0.000
77	B	1075	PRO	0	-0.047	-0.016	15.443	0.028	0.028	0.000	0.000	0.000	0.000
78	B	1076	LEU	0	0.016	0.010	17.790	0.051	0.051	0.000	0.000	0.000	0.000
79	B	1077	ASP	-1	-0.792	-0.903	18.844	-0.380	-0.380	0.000	0.000	0.000	0.000
80	B	1078	ASP	-1	-0.857	-0.899	18.792	-0.339	-0.339	0.000	0.000	0.000	0.000
81	B	1079	GLU	-1	-0.786	-0.909	15.182	-0.656	-0.656	0.000	0.000	0.000	0.000
82	B	1080	ILE	0	-0.008	-0.007	14.325	-0.096	-0.096	0.000	0.000	0.000	0.000
83	B	1081	ALA	0	-0.034	-0.019	14.937	-0.030	-0.030	0.000	0.000	0.000	0.000
84	B	1082	LEU	0	-0.055	-0.025	11.398	0.099	0.099	0.000	0.000	0.000	0.000
85	B	1083	LEU	0	-0.002	0.013	10.124	-0.162	-0.162	0.000	0.000	0.000	0.000
86	B	1084	ASN	0	-0.002	0.016	6.391	0.551	0.551	0.000	0.000	0.000	0.000
87	B	1085	PRO	0	0.042	0.029	9.021	-0.276	-0.276	0.000	0.000	0.000	0.000
88	B	1086	GLY	0	-0.029	-0.010	8.724	-0.117	-0.117	0.000	0.000	0.000	0.000
89	B	1087	THR	0	-0.061	-0.037	7.898	-0.451	-0.451	0.000	0.000	0.000	0.000
90	B	1088	THR	0	-0.028	-0.020	8.793	0.594	0.594	0.000	0.000	0.000	0.000
91	B	1089	LEU	0	0.006	0.006	11.096	-0.255	-0.255	0.000	0.000	0.000	0.000
92	B	1090	VAL	0	-0.019	-0.016	13.108	0.136	0.136	0.000	0.000	0.000	0.000
93	B	1091	SER	0	0.015	-0.002	15.669	-0.040	-0.040	0.000	0.000	0.000	0.000
94	B	1092	PHE	0	-0.040	-0.013	18.493	0.033	0.033	0.000	0.000	0.000	0.000
95	B	1093	ILE	0	-0.039	-0.017	18.648	-0.013	-0.013	0.000	0.000	0.000	0.000
96	B	1094	TRP	0	0.009	-0.010	22.753	0.051	0.051	0.000	0.000	0.000	0.000
97	B	1095	PRO	0	0.074	0.039	24.824	0.032	0.032	0.000	0.000	0.000	0.000
98	B	1096	ALA	0	-0.057	-0.028	26.445	0.026	0.026	0.000	0.000	0.000	0.000
99	B	1097	GLN	0	-0.041	-0.031	29.342	0.008	0.008	0.000	0.000	0.000	0.000
100	B	1098	ASN	0	-0.024	0.007	25.873	0.035	0.035	0.000	0.000	0.000	0.000
101	B	1099	PRO	0	0.041	0.017	26.006	-0.030	-0.030	0.000	0.000	0.000	0.000
102	B	1100	GLU	-1	-0.816	-0.921	26.429	-0.358	-0.358	0.000	0.000	0.000	0.000
103	B	1101	LEU	0	-0.007	0.001	20.474	-0.012	-0.012	0.000	0.000	0.000	0.000
104	B	1102	MET	0	-0.025	-0.008	21.618	-0.055	-0.055	0.000	0.000	0.000	0.000
105	B	1103	GLN	0	-0.052	-0.031	21.875	-0.038	-0.038	0.000	0.000	0.000	0.000
106	B	1104	LYS	1	0.824	0.910	20.631	0.340	0.340	0.000	0.000	0.000	0.000
107	B	1105	LEU	0	-0.024	-0.023	16.474	-0.037	-0.037	0.000	0.000	0.000	0.000
108	B	1106	ALA	0	0.011	0.011	17.153	-0.064	-0.064	0.000	0.000	0.000	0.000
109	B	1107	GLU	-1	-0.854	-0.920	18.373	-0.328	-0.328	0.000	0.000	0.000	0.000
110	B	1108	ARG	1	0.778	0.895	12.549	0.543	0.543	0.000	0.000	0.000	0.000
111	B	1109	ASN	0	-0.043	-0.031	13.662	-0.046	-0.046	0.000	0.000	0.000	0.000
112	B	1110	VAL	0	0.008	0.021	11.276	-0.110	-0.110	0.000	0.000	0.000	0.000
113	B	1111	THR	0	-0.020	-0.010	12.928	0.231	0.231	0.000	0.000	0.000	0.000
114	B	1112	VAL	0	-0.007	-0.002	14.047	-0.139	-0.139	0.000	0.000	0.000	0.000
115	B	1113	MET	0	-0.041	-0.003	16.485	0.137	0.137	0.000	0.000	0.000	0.000
116	B	1114	ALA	0	0.045	0.021	18.569	-0.020	-0.020	0.000	0.000	0.000	0.000
117	B	1115	MET	0	-0.014	-0.019	20.017	0.019	0.019	0.000	0.000	0.000	0.000
118	B	1116	ASP	-1	-0.790	-0.893	22.723	-0.560	-0.560	0.000	0.000	0.000	0.000
119	B	1117	SER	0	-0.037	-0.036	24.894	0.056	0.056	0.000	0.000	0.000	0.000
120	B	1118	VAL	0	-0.022	-0.001	24.208	-0.006	-0.006	0.000	0.000	0.000	0.000
121	B	1119	PRO	0	-0.018	-0.004	26.586	0.047	0.047	0.000	0.000	0.000	0.000
122	B	1120	ARG	1	0.938	0.975	29.780	0.356	0.356	0.000	0.000	0.000	0.000
123	B	1121	ILE	0	0.018	0.002	30.566	0.033	0.033	0.000	0.000	0.000	0.000
124	B	1122	SER	0	0.044	-0.001	31.364	-0.023	-0.023	0.000	0.000	0.000	0.000
125	B	1123	ARG	1	0.809	0.888	27.506	0.509	0.509	0.000	0.000	0.000	0.000
126	B	1124	ALA	0	0.037	0.022	27.000	-0.041	-0.041	0.000	0.000	0.000	0.000
127	B	1125	GLN	0	0.038	0.021	27.811	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	1126	SER	0	-0.037	-0.005	25.238	-0.015	-0.015	0.000	0.000	0.000	0.000
129	B	1127	LEU	0	0.014	0.005	22.099	-0.048	-0.048	0.000	0.000	0.000	0.000
130	B	1128	ASP	-1	-0.800	-0.870	24.683	-0.506	-0.506	0.000	0.000	0.000	0.000
131	B	1129	ALA	0	0.064	0.032	23.774	0.030	0.030	0.000	0.000	0.000	0.000
132	B	1130	LEU	0	-0.029	0.002	25.898	0.029	0.029	0.000	0.000	0.000	0.000
133	B	1131	SER	0	-0.037	-0.051	29.076	0.042	0.042	0.000	0.000	0.000	0.000
134	B	1132	SER	0	-0.070	-0.056	26.504	0.038	0.038	0.000	0.000	0.000	0.000
135	B	1133	MET	0	-0.032	-0.005	26.010	0.025	0.025	0.000	0.000	0.000	0.000
136	B	1134	ALA	0	0.010	0.008	29.553	0.029	0.029	0.000	0.000	0.000	0.000
137	B	1135	ASN	0	-0.002	-0.004	31.995	0.044	0.044	0.000	0.000	0.000	0.000
138	B	1136	ILE	0	-0.022	-0.008	29.360	0.022	0.022	0.000	0.000	0.000	0.000
139	B	1137	ALA	0	0.013	0.004	32.714	0.021	0.021	0.000	0.000	0.000	0.000
140	B	1138	GLY	0	0.042	0.011	34.622	0.019	0.019	0.000	0.000	0.000	0.000
141	B	1139	TYR	0	-0.011	-0.007	35.562	0.014	0.014	0.000	0.000	0.000	0.000
142	B	1140	ARG	1	0.786	0.849	34.705	0.261	0.261	0.000	0.000	0.000	0.000
143	B	1141	ALA	0	0.006	0.007	37.076	0.014	0.014	0.000	0.000	0.000	0.000
144	B	1142	ILE	0	0.010	0.006	39.959	0.014	0.014	0.000	0.000	0.000	0.000
145	B	1143	VAL	0	-0.031	-0.004	38.050	0.010	0.010	0.000	0.000	0.000	0.000
146	B	1144	GLU	-1	-0.766	-0.865	37.543	-0.218	-0.218	0.000	0.000	0.000	0.000
147	B	1145	ALA	0	-0.005	-0.010	41.652	0.011	0.011	0.000	0.000	0.000	0.000
148	B	1146	ALA	0	-0.032	-0.028	44.200	0.010	0.010	0.000	0.000	0.000	0.000
149	B	1147	HIS	0	-0.106	-0.044	42.831	0.007	0.007	0.000	0.000	0.000	0.000
150	B	1148	GLU	-1	-0.822	-0.884	44.416	-0.141	-0.141	0.000	0.000	0.000	0.000
151	B	1149	PHE	0	0.018	0.014	47.100	0.009	0.009	0.000	0.000	0.000	0.000
152	B	1150	GLY	0	0.000	0.009	50.129	0.001	0.001	0.000	0.000	0.000	0.000
153	B	1151	ARG	1	0.879	0.936	52.647	0.114	0.114	0.000	0.000	0.000	0.000
154	B	1152	PHE	0	-0.003	0.002	52.099	-0.004	-0.004	0.000	0.000	0.000	0.000
155	B	1153	PHE	0	0.078	0.026	47.145	0.001	0.001	0.000	0.000	0.000	0.000
156	B	1154	THR	0	-0.023	-0.008	50.468	0.002	0.002	0.000	0.000	0.000	0.000
157	B	1155	GLY	0	0.002	0.011	52.814	0.005	0.005	0.000	0.000	0.000	0.000
158	B	1156	GLN	0	-0.028	-0.025	54.924	0.003	0.003	0.000	0.000	0.000	0.000
159	B	1157	ILE	0	-0.039	-0.030	58.268	0.004	0.004	0.000	0.000	0.000	0.000
160	B	1158	THR	0	0.016	0.006	59.899	0.000	0.000	0.000	0.000	0.000	0.000
161	B	1159	ALA	0	0.002	-0.014	62.624	0.001	0.001	0.000	0.000	0.000	0.000
162	B	1160	ALA	0	0.002	0.011	63.964	0.003	0.003	0.000	0.000	0.000	0.000
163	B	1161	GLY	0	0.026	0.021	65.214	0.000	0.000	0.000	0.000	0.000	0.000
164	B	1162	LYS	1	0.898	0.951	62.847	0.088	0.088	0.000	0.000	0.000	0.000
165	B	1163	VAL	0	0.018	0.021	57.609	0.002	0.002	0.000	0.000	0.000	0.000
166	B	1164	PRO	0	-0.008	-0.003	59.471	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	1165	PRO	0	0.018	0.005	54.799	0.000	0.000	0.000	0.000	0.000	0.000
168	B	1166	ALA	0	-0.004	0.012	52.127	0.003	0.003	0.000	0.000	0.000	0.000
169	B	1167	LYS	1	0.848	0.919	53.673	0.113	0.113	0.000	0.000	0.000	0.000
170	B	1168	VAL	0	0.018	0.000	47.693	0.000	0.000	0.000	0.000	0.000	0.000
171	B	1169	MET	0	0.006	0.014	49.990	0.002	0.002	0.000	0.000	0.000	0.000
172	B	1170	VAL	0	-0.046	-0.020	44.074	-0.004	-0.004	0.000	0.000	0.000	0.000
173	B	1171	ILE	0	0.020	0.013	46.431	0.001	0.001	0.000	0.000	0.000	0.000
174	B	1172	GLY	0	0.008	0.016	43.676	-0.010	-0.010	0.000	0.000	0.000	0.000
175	B	1173	ALA	0	0.023	-0.009	43.216	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	1174	GLY	0	0.042	0.021	39.475	-0.006	-0.006	0.000	0.000	0.000	0.000
177	B	1175	VAL	0	-0.012	-0.021	34.042	0.008	0.008	0.000	0.000	0.000	0.000
178	B	1176	ALA	0	0.023	0.016	36.451	0.003	0.003	0.000	0.000	0.000	0.000
179	B	1177	GLY	0	0.067	0.037	37.753	0.009	0.009	0.000	0.000	0.000	0.000
180	B	1178	LEU	0	-0.007	-0.012	39.817	0.009	0.009	0.000	0.000	0.000	0.000
181	B	1179	ALA	0	0.004	0.005	37.171	0.007	0.007	0.000	0.000	0.000	0.000
182	B	1180	ALA	0	-0.003	0.008	39.236	0.007	0.007	0.000	0.000	0.000	0.000
183	B	1181	ILE	0	0.032	0.010	41.732	0.011	0.011	0.000	0.000	0.000	0.000
184	B	1182	GLY	0	0.014	0.013	41.828	0.008	0.008	0.000	0.000	0.000	0.000
185	B	1183	ALA	0	-0.015	0.000	40.452	0.007	0.007	0.000	0.000	0.000	0.000
186	B	1184	ALA	0	0.015	-0.002	42.465	0.009	0.009	0.000	0.000	0.000	0.000
187	B	1185	ASN	0	-0.012	-0.022	45.819	0.012	0.012	0.000	0.000	0.000	0.000
188	B	1186	SER	0	-0.072	-0.042	43.188	0.006	0.006	0.000	0.000	0.000	0.000
189	B	1187	LEU	0	-0.035	-0.003	44.579	0.006	0.006	0.000	0.000	0.000	0.000
190	B	1188	GLY	0	-0.014	0.002	47.446	0.009	0.009	0.000	0.000	0.000	0.000
191	B	1189	ALA	0	-0.009	-0.002	49.865	0.008	0.008	0.000	0.000	0.000	0.000
192	B	1190	ILE	0	-0.032	-0.018	51.677	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	1191	VAL	0	0.004	0.003	47.720	0.000	0.000	0.000	0.000	0.000	0.000
194	B	1192	ARG	1	0.771	0.855	51.078	0.134	0.134	0.000	0.000	0.000	0.000
195	B	1193	ALA	0	-0.016	-0.014	47.521	-0.006	-0.006	0.000	0.000	0.000	0.000
196	B	1194	PHE	0	0.021	0.021	48.641	0.005	0.005	0.000	0.000	0.000	0.000
197	B	1195	ASP	-1	-0.768	-0.871	44.502	-0.234	-0.234	0.000	0.000	0.000	0.000
198	B	1196	THR	0	0.019	0.014	47.318	0.004	0.004	0.000	0.000	0.000	0.000
199	B	1197	ARG	1	0.750	0.865	42.774	0.241	0.241	0.000	0.000	0.000	0.000
200	B	1198	PRO	0	0.035	0.015	48.066	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	1199	GLU	-1	-0.850	-0.928	44.857	-0.221	-0.221	0.000	0.000	0.000	0.000
202	B	1200	VAL	0	-0.021	-0.011	43.527	-0.007	-0.007	0.000	0.000	0.000	0.000
203	B	1201	LYS	1	0.863	0.932	46.541	0.157	0.157	0.000	0.000	0.000	0.000
204	B	1202	GLU	-1	-0.824	-0.920	49.125	-0.171	-0.171	0.000	0.000	0.000	0.000
205	B	1203	GLN	0	-0.013	0.007	40.752	0.000	0.000	0.000	0.000	0.000	0.000
206	B	1204	VAL	0	0.026	0.011	46.501	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	1205	GLN	0	0.049	0.032	47.998	0.003	0.003	0.000	0.000	0.000	0.000
208	B	1206	SER	0	-0.107	-0.052	46.901	0.002	0.002	0.000	0.000	0.000	0.000
209	B	1207	MET	0	-0.096	-0.041	42.735	-0.003	-0.003	0.000	0.000	0.000	0.000
210	B	1208	GLY	0	-0.003	0.000	47.730	0.002	0.002	0.000	0.000	0.000	0.000
211	B	1209	ALA	0	-0.012	0.008	49.318	0.006	0.006	0.000	0.000	0.000	0.000
212	B	1210	GLU	-1	-0.854	-0.932	51.250	-0.134	-0.134	0.000	0.000	0.000	0.000
213	B	1211	PHE	0	-0.001	-0.013	48.953	-0.004	-0.004	0.000	0.000	0.000	0.000
214	B	1212	LEU	0	-0.047	-0.014	52.609	0.006	0.006	0.000	0.000	0.000	0.000
215	B	1213	GLU	-1	-0.938	-0.971	54.017	-0.143	-0.143	0.000	0.000	0.000	0.000
216	B	1214	LEU	0	-0.022	-0.011	54.711	0.001	0.001	0.000	0.000	0.000	0.000
217	B	1215	ASP	-1	-1.012	-1.000	58.604	-0.110	-0.110	0.000	0.000	0.000	0.000
218	B	1231	SER	0	0.031	0.010	53.099	0.000	0.000	0.000	0.000	0.000	0.000
219	B	1232	ASP	-1	-0.899	-0.965	55.011	-0.130	-0.130	0.000	0.000	0.000	0.000
220	B	1233	ALA	0	-0.011	-0.006	57.432	0.001	0.001	0.000	0.000	0.000	0.000
221	B	1234	PHE	0	0.008	0.014	52.019	0.001	0.001	0.000	0.000	0.000	0.000
222	B	1235	ILE	0	0.031	0.007	52.223	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	1236	LYS	1	0.800	0.890	54.963	0.111	0.111	0.000	0.000	0.000	0.000
224	B	1237	ALA	0	0.062	0.034	58.110	0.001	0.001	0.000	0.000	0.000	0.000
225	B	1238	GLU	-1	-0.895	-0.956	50.155	-0.169	-0.169	0.000	0.000	0.000	0.000
226	B	1239	MET	0	-0.024	-0.008	53.186	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	1240	GLU	-1	-0.810	-0.894	55.658	-0.110	-0.110	0.000	0.000	0.000	0.000
228	B	1241	LEU	0	-0.006	0.013	54.123	0.003	0.003	0.000	0.000	0.000	0.000
229	B	1242	PHE	0	0.003	-0.023	50.217	0.000	0.000	0.000	0.000	0.000	0.000
230	B	1243	ALA	0	0.043	0.016	54.850	0.002	0.002	0.000	0.000	0.000	0.000
231	B	1244	ALA	0	-0.026	-0.006	57.780	0.005	0.005	0.000	0.000	0.000	0.000
232	B	1245	GLN	0	0.062	0.024	54.914	0.001	0.001	0.000	0.000	0.000	0.000
233	B	1246	ALA	0	0.000	0.005	55.405	0.000	0.000	0.000	0.000	0.000	0.000
234	B	1247	LYS	1	0.851	0.920	56.345	0.112	0.112	0.000	0.000	0.000	0.000
235	B	1248	GLU	-1	-0.857	-0.892	58.345	-0.114	-0.114	0.000	0.000	0.000	0.000
236	B	1249	VAL	0	-0.069	-0.046	53.285	0.001	0.001	0.000	0.000	0.000	0.000
237	B	1250	ASP	-1	-0.828	-0.894	53.318	-0.119	-0.119	0.000	0.000	0.000	0.000
238	B	1251	ILE	0	-0.005	-0.006	47.330	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	1252	ILE	0	0.002	0.001	48.079	0.000	0.000	0.000	0.000	0.000	0.000
240	B	1253	VAL	0	0.018	0.021	42.228	-0.004	-0.004	0.000	0.000	0.000	0.000
241	B	1254	THR	0	-0.034	-0.024	43.730	0.005	0.005	0.000	0.000	0.000	0.000
242	B	1255	THR	0	-0.043	-0.039	39.891	-0.011	-0.011	0.000	0.000	0.000	0.000
243	B	1256	ALA	0	0.025	0.030	40.402	-0.012	-0.012	0.000	0.000	0.000	0.000
244	B	1257	LEU	0	0.003	0.011	35.212	0.007	0.007	0.000	0.000	0.000	0.000
245	B	1258	ILE	0	-0.027	-0.024	37.393	-0.007	-0.007	0.000	0.000	0.000	0.000
246	B	1259	PRO	0	0.017	0.002	32.497	0.009	0.009	0.000	0.000	0.000	0.000
247	B	1260	GLY	0	0.013	0.006	34.354	0.006	0.006	0.000	0.000	0.000	0.000
248	B	1261	LYS	1	0.897	0.957	35.363	0.261	0.261	0.000	0.000	0.000	0.000
249	B	1262	PRO	0	0.037	0.024	39.143	-0.006	-0.006	0.000	0.000	0.000	0.000
250	B	1263	ALA	0	0.006	0.015	41.238	-0.002	-0.002	0.000	0.000	0.000	0.000
251	B	1264	PRO	0	-0.023	0.004	42.649	0.009	0.009	0.000	0.000	0.000	0.000
252	B	1265	LYS	1	0.818	0.883	45.527	0.170	0.170	0.000	0.000	0.000	0.000
253	B	1266	LEU	0	0.002	-0.002	46.879	0.006	0.006	0.000	0.000	0.000	0.000
254	B	1267	ILE	0	0.028	0.001	48.499	0.004	0.004	0.000	0.000	0.000	0.000
255	B	1268	THR	0	0.044	0.013	51.119	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	1269	ARG	1	0.841	0.905	51.081	0.127	0.127	0.000	0.000	0.000	0.000
257	B	1270	GLU	-1	-0.872	-0.936	54.957	-0.107	-0.107	0.000	0.000	0.000	0.000
258	B	1271	MET	0	-0.081	-0.006	54.488	0.001	0.001	0.000	0.000	0.000	0.000
259	B	1272	VAL	0	0.041	0.018	51.778	0.001	0.001	0.000	0.000	0.000	0.000
260	B	1273	ASP	-1	-0.803	-0.881	54.893	-0.109	-0.109	0.000	0.000	0.000	0.000
261	B	1274	SER	0	-0.120	-0.059	58.085	0.004	0.004	0.000	0.000	0.000	0.000
262	B	1275	MET	0	-0.050	-0.009	52.705	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	1276	LYS	1	0.838	0.912	57.335	0.121	0.121	0.000	0.000	0.000	0.000
264	B	1277	ALA	0	0.056	0.040	56.759	-0.004	-0.004	0.000	0.000	0.000	0.000
265	B	1278	GLY	0	-0.051	-0.029	54.582	0.001	0.001	0.000	0.000	0.000	0.000
266	B	1279	SER	0	-0.042	-0.032	52.969	-0.004	-0.004	0.000	0.000	0.000	0.000
267	B	1280	VAL	0	-0.029	-0.016	46.445	0.000	0.000	0.000	0.000	0.000	0.000
268	B	1281	ILE	0	-0.002	0.002	46.469	-0.004	-0.004	0.000	0.000	0.000	0.000
269	B	1282	VAL	0	-0.018	-0.013	41.183	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	1283	ASP	-1	-0.702	-0.826	42.426	-0.205	-0.205	0.000	0.000	0.000	0.000
271	B	1284	LEU	0	0.001	-0.003	37.501	-0.007	-0.007	0.000	0.000	0.000	0.000
272	B	1285	ALA	0	0.013	0.018	37.597	-0.017	-0.017	0.000	0.000	0.000	0.000
273	B	1286	ALA	0	0.019	0.011	38.560	0.003	0.003	0.000	0.000	0.000	0.000
274	B	1287	GLN	0	-0.020	-0.017	33.683	0.017	0.017	0.000	0.000	0.000	0.000
275	B	1288	ASN	0	-0.073	-0.040	36.045	-0.013	-0.013	0.000	0.000	0.000	0.000
276	B	1289	GLY	0	0.019	0.005	38.515	0.009	0.009	0.000	0.000	0.000	0.000
277	B	1290	GLY	0	0.005	0.005	41.224	0.011	0.011	0.000	0.000	0.000	0.000
278	B	1291	ASN	0	-0.037	-0.033	42.758	0.001	0.001	0.000	0.000	0.000	0.000
279	B	1292	CYS	0	-0.006	0.015	45.487	0.011	0.011	0.000	0.000	0.000	0.000
280	B	1293	GLU	-1	-0.815	-0.905	47.163	-0.133	-0.133	0.000	0.000	0.000	0.000
281	B	1294	TYR	0	-0.071	-0.070	49.363	0.003	0.003	0.000	0.000	0.000	0.000
282	B	1295	THR	0	-0.053	-0.053	42.691	0.002	0.002	0.000	0.000	0.000	0.000
283	B	1296	VAL	0	0.022	0.022	42.700	0.001	0.001	0.000	0.000	0.000	0.000
284	B	1297	PRO	0	-0.050	-0.037	38.641	-0.004	-0.004	0.000	0.000	0.000	0.000
285	B	1298	GLY	0	0.001	0.011	37.140	0.002	0.002	0.000	0.000	0.000	0.000
286	B	1299	GLU	-1	-0.976	-0.984	38.091	-0.153	-0.153	0.000	0.000	0.000	0.000
287	B	1300	ILE	0	-0.025	-0.022	41.325	-0.008	-0.008	0.000	0.000	0.000	0.000
288	B	1301	PHE	0	0.022	0.031	44.388	0.007	0.007	0.000	0.000	0.000	0.000
289	B	1302	THR	0	-0.030	-0.035	47.597	-0.003	-0.003	0.000	0.000	0.000	0.000
290	B	1303	THR	0	0.011	-0.006	50.984	0.003	0.003	0.000	0.000	0.000	0.000
291	B	1304	GLU	-1	-0.895	-0.950	54.116	-0.091	-0.091	0.000	0.000	0.000	0.000
292	B	1305	ASN	0	-0.058	-0.007	56.808	0.001	0.001	0.000	0.000	0.000	0.000
293	B	1306	GLY	0	0.000	-0.004	55.456	0.000	0.000	0.000	0.000	0.000	0.000
294	B	1307	VAL	0	-0.051	-0.015	51.663	-0.002	-0.002	0.000	0.000	0.000	0.000
295	B	1308	LYS	1	0.829	0.900	47.862	0.134	0.134	0.000	0.000	0.000	0.000
296	B	1309	VAL	0	-0.013	-0.021	46.158	-0.004	-0.004	0.000	0.000	0.000	0.000
297	B	1310	ILE	0	-0.005	0.006	40.943	-0.001	-0.001	0.000	0.000	0.000	0.000
298	B	1311	GLY	0	0.045	0.011	41.131	-0.005	-0.005	0.000	0.000	0.000	0.000
299	B	1312	TYR	0	-0.011	-0.010	36.557	-0.005	-0.005	0.000	0.000	0.000	0.000
300	B	1313	THR	0	0.033	0.023	33.816	-0.003	-0.003	0.000	0.000	0.000	0.000
301	B	1314	ASP	-1	-0.833	-0.895	31.217	-0.288	-0.288	0.000	0.000	0.000	0.000
302	B	1315	LEU	0	0.024	0.019	31.640	-0.015	-0.015	0.000	0.000	0.000	0.000
303	B	1316	PRO	0	0.016	-0.004	28.705	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	1317	GLY	0	0.039	0.034	28.212	-0.022	-0.022	0.000	0.000	0.000	0.000
305	B	1318	ARG	1	0.863	0.926	29.185	0.250	0.250	0.000	0.000	0.000	0.000
306	B	1319	LEU	0	-0.018	-0.014	30.867	0.021	0.021	0.000	0.000	0.000	0.000
307	B	1320	PRO	0	0.041	0.040	26.115	-0.027	-0.027	0.000	0.000	0.000	0.000
308	B	1321	THR	0	0.020	0.004	25.603	-0.040	-0.040	0.000	0.000	0.000	0.000
309	B	1322	GLN	0	0.023	0.005	25.544	-0.065	-0.065	0.000	0.000	0.000	0.000
310	B	1323	SER	0	-0.039	-0.042	26.237	-0.028	-0.028	0.000	0.000	0.000	0.000
311	B	1324	SER	0	0.027	-0.002	21.531	-0.044	-0.044	0.000	0.000	0.000	0.000
312	B	1325	GLN	0	0.012	0.033	21.823	-0.072	-0.072	0.000	0.000	0.000	0.000
313	B	1326	LEU	0	-0.039	-0.007	23.086	-0.053	-0.053	0.000	0.000	0.000	0.000
314	B	1327	TYR	0	0.011	0.000	18.913	-0.016	-0.016	0.000	0.000	0.000	0.000
315	B	1328	GLY	0	0.083	0.037	18.997	-0.067	-0.067	0.000	0.000	0.000	0.000
316	B	1329	THR	0	-0.071	-0.061	19.128	-0.095	-0.095	0.000	0.000	0.000	0.000
317	B	1330	ASN	0	-0.034	0.000	21.212	-0.005	-0.005	0.000	0.000	0.000	0.000
318	B	1331	LEU	0	0.024	0.016	16.379	-0.031	-0.031	0.000	0.000	0.000	0.000
319	B	1332	VAL	0	0.012	0.008	16.147	-0.118	-0.118	0.000	0.000	0.000	0.000
320	B	1333	ASN	0	-0.046	-0.030	17.543	-0.062	-0.062	0.000	0.000	0.000	0.000
321	B	1334	LEU	0	0.028	0.016	18.019	0.034	0.034	0.000	0.000	0.000	0.000
322	B	1335	LEU	0	0.020	0.005	12.364	-0.013	-0.013	0.000	0.000	0.000	0.000
323	B	1336	LYS	1	0.873	0.926	15.425	0.880	0.880	0.000	0.000	0.000	0.000
324	B	1337	LEU	0	-0.076	-0.025	17.543	0.045	0.045	0.000	0.000	0.000	0.000
325	B	1338	LEU	0	0.057	0.029	15.299	0.096	0.096	0.000	0.000	0.000	0.000
326	B	1339	CYS	0	-0.073	0.005	12.087	-0.059	-0.059	0.000	0.000	0.000	0.000
327	B	1340	LYS	1	0.849	0.918	14.749	0.917	0.917	0.000	0.000	0.000	0.000
328	B	1341	GLU	-1	-0.896	-0.958	14.931	-0.742	-0.742	0.000	0.000	0.000	0.000
329	B	1342	LYS	1	0.841	0.929	13.466	0.985	0.985	0.000	0.000	0.000	0.000
330	B	1343	ASP	-1	-0.816	-0.917	10.515	-1.850	-1.850	0.000	0.000	0.000	0.000
331	B	1344	GLY	0	0.006	0.013	7.579	-0.419	-0.419	0.000	0.000	0.000	0.000
332	B	1345	ASN	0	-0.048	-0.028	7.435	-1.213	-1.213	0.000	0.000	0.000	0.000
333	B	1346	ILE	0	-0.002	-0.011	9.881	0.363	0.363	0.000	0.000	0.000	0.000
334	B	1347	THR	0	0.005	0.008	12.638	0.202	0.202	0.000	0.000	0.000	0.000
335	B	1348	VAL	0	-0.013	-0.010	16.059	0.077	0.077	0.000	0.000	0.000	0.000
336	B	1349	ASP	-1	-0.808	-0.907	18.532	-0.550	-0.550	0.000	0.000	0.000	0.000
337	B	1350	PHE	0	-0.061	-0.066	21.841	-0.029	-0.029	0.000	0.000	0.000	0.000
338	B	1351	ASP	-1	-0.865	-0.907	25.058	-0.414	-0.414	0.000	0.000	0.000	0.000
339	B	1352	ASP	-1	-0.836	-0.899	24.591	-0.582	-0.582	0.000	0.000	0.000	0.000
340	B	1353	VAL	0	0.012	-0.023	25.859	-0.038	-0.038	0.000	0.000	0.000	0.000
341	B	1354	VAL	0	-0.042	-0.016	24.709	0.002	0.002	0.000	0.000	0.000	0.000
342	B	1355	ILE	0	0.039	0.024	20.274	-0.024	-0.024	0.000	0.000	0.000	0.000
343	B	1356	ARG	1	0.835	0.924	22.917	0.494	0.494	0.000	0.000	0.000	0.000
344	B	1357	GLY	0	-0.032	-0.004	25.145	0.025	0.025	0.000	0.000	0.000	0.000
345	B	1358	VAL	0	-0.008	-0.001	20.960	0.003	0.003	0.000	0.000	0.000	0.000
346	B	1359	THR	0	0.025	-0.018	18.869	-0.079	-0.079	0.000	0.000	0.000	0.000
347	B	1360	VAL	0	-0.026	-0.001	20.633	0.080	0.080	0.000	0.000	0.000	0.000
348	B	1361	ILE	0	0.017	0.017	18.233	0.073	0.073	0.000	0.000	0.000	0.000
349	B	1362	ARG	1	0.848	0.924	17.461	0.679	0.679	0.000	0.000	0.000	0.000
350	B	1363	ALA	0	-0.009	-0.018	14.827	0.078	0.078	0.000	0.000	0.000	0.000
351	B	1364	GLY	0	0.023	0.024	15.844	0.082	0.082	0.000	0.000	0.000	0.000
352	B	1365	GLU	-1	-0.919	-0.941	17.980	-0.355	-0.355	0.000	0.000	0.000	0.000
353	B	1366	ILE	0	0.001	-0.006	21.009	-0.068	-0.068	0.000	0.000	0.000	0.000
354	B	1367	THR	0	-0.048	-0.047	22.255	0.016	0.016	0.000	0.000	0.000	0.000
355	B	1368	TRP	0	-0.007	0.025	24.322	0.027	0.027	0.000	0.000	0.000	0.000
356	B	1369	PRO	0	-0.007	-0.004	26.307	0.017	0.017	0.000	0.000	0.000	0.000
357	B	1370	ALA	0	0.034	0.004	28.223	-0.007	-0.007	0.000	0.000	0.000	0.000
358	B	1371	PRO	0	-0.004	-0.014	29.458	0.026	0.026	0.000	0.000	0.000	0.000
359	B	1372	PRO	0	-0.020	-0.010	32.786	-0.011	-0.011	0.000	0.000	0.000	0.000
360	B	1373	ILE	0	0.021	0.016	32.027	0.000	0.000	0.000	0.000	0.000	0.000
361	B	1374	GLN	0	-0.028	-0.008	35.629	0.006	0.006	0.000	0.000	0.000	0.000
362	B	1375	VAL	0	-0.012	-0.017	34.385	-0.018	-0.018	0.000	0.000	0.000	0.000
363	B	1376	SER	0	0.018	0.016	36.920	0.019	0.019	0.000	0.000	0.000	0.000
364	B	1377	ALA	0	0.023	0.026	38.227	-0.004	-0.004	0.000	0.000	0.000	0.000

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