FMO DATABASE

FMODB ID: JQ1M9

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	364
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5354163.69983
FMO2-HF: Nuclear repulsion	5218388.697467
FMO2-HF: Total energy	-135775.002363
FMO2-MP2: Total energy	-136171.448743

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.
-23.578	-20.851	13.895	-7.415	-9.209	-0.055

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 : -0.018 / q_NPA : -0.015

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	0.064	0.031	1.838	-16.938	-18.446	10.300	-4.691	-4.101	-0.041
4	B	1002	ARG	1	0.764	0.898	2.127	1.533	3.254	2.224	-1.357	-2.588	-0.005
5	B	1003	ILE	0	0.017	0.000	4.047	0.475	0.639	0.001	-0.061	-0.105	0.000
6	B	1004	GLY	0	0.012	0.003	7.102	0.407	0.407	0.000	0.000	0.000	0.000
7	B	1005	ILE	0	-0.040	-0.035	7.803	0.123	0.123	0.000	0.000	0.000	0.000
8	B	1006	PRO	0	0.030	0.004	11.188	0.205	0.205	0.000	0.000	0.000	0.000
9	B	1007	ARG	1	0.905	0.950	13.200	0.250	0.250	0.000	0.000	0.000	0.000
10	B	1008	GLU	-1	-0.805	-0.884	16.766	-0.699	-0.699	0.000	0.000	0.000	0.000
11	B	1009	ARG	1	0.842	0.883	18.012	0.390	0.390	0.000	0.000	0.000	0.000
12	B	1010	LEU	0	-0.010	0.012	21.057	0.038	0.038	0.000	0.000	0.000	0.000
13	B	1011	THR	0	0.018	-0.011	23.972	0.003	0.003	0.000	0.000	0.000	0.000
14	B	1012	ASN	0	-0.033	-0.028	27.271	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	1013	GLU	-1	-0.732	-0.794	22.459	-0.443	-0.443	0.000	0.000	0.000	0.000
16	B	1014	THR	0	-0.027	-0.039	24.486	-0.002	-0.002	0.000	0.000	0.000	0.000
17	B	1015	ARG	1	0.767	0.843	22.817	0.457	0.457	0.000	0.000	0.000	0.000
18	B	1016	VAL	0	0.017	0.011	17.078	-0.013	-0.013	0.000	0.000	0.000	0.000
19	B	1017	ALA	0	-0.010	-0.008	15.408	0.021	0.021	0.000	0.000	0.000	0.000
20	B	1018	ALA	0	-0.001	-0.005	14.746	-0.105	-0.105	0.000	0.000	0.000	0.000
21	B	1019	THR	0	0.002	-0.008	16.762	0.083	0.083	0.000	0.000	0.000	0.000
22	B	1020	PRO	0	0.043	0.024	17.321	-0.091	-0.091	0.000	0.000	0.000	0.000
23	B	1021	LYS	1	0.932	0.946	17.751	0.401	0.401	0.000	0.000	0.000	0.000
24	B	1022	THR	0	-0.005	0.005	17.070	-0.021	-0.021	0.000	0.000	0.000	0.000
25	B	1023	VAL	0	0.052	0.025	12.487	-0.150	-0.150	0.000	0.000	0.000	0.000
26	B	1024	GLU	-1	-0.820	-0.902	13.918	-0.659	-0.659	0.000	0.000	0.000	0.000
27	B	1025	GLN	0	-0.088	-0.066	15.514	-0.055	-0.055	0.000	0.000	0.000	0.000
28	B	1026	LEU	0	0.018	0.018	11.495	-0.020	-0.020	0.000	0.000	0.000	0.000
29	B	1027	LEU	0	0.024	0.026	9.673	-0.269	-0.269	0.000	0.000	0.000	0.000
30	B	1028	LYS	1	0.806	0.915	11.568	0.706	0.706	0.000	0.000	0.000	0.000
31	B	1029	LEU	0	-0.073	-0.034	12.430	0.175	0.175	0.000	0.000	0.000	0.000
32	B	1030	GLY	0	0.072	0.041	9.616	-0.071	-0.071	0.000	0.000	0.000	0.000
33	B	1031	PHE	0	-0.025	0.000	6.529	-0.605	-0.605	0.000	0.000	0.000	0.000
34	B	1032	THR	0	-0.004	-0.008	3.893	0.998	1.263	-0.001	-0.039	-0.225	0.000
35	B	1033	VAL	0	-0.003	-0.017	6.547	-0.501	-0.501	0.000	0.000	0.000	0.000
36	B	1034	ALA	0	0.026	0.031	6.689	0.591	0.591	0.000	0.000	0.000	0.000
37	B	1035	VAL	0	-0.030	-0.021	8.369	-0.244	-0.244	0.000	0.000	0.000	0.000
38	B	1036	GLU	-1	-0.856	-0.923	11.775	-0.245	-0.245	0.000	0.000	0.000	0.000
39	B	1037	SER	0	0.010	-0.005	13.071	-0.032	-0.032	0.000	0.000	0.000	0.000
40	B	1038	GLY	0	-0.017	-0.032	16.258	-0.007	-0.007	0.000	0.000	0.000	0.000
41	B	1039	ALA	0	-0.030	-0.013	15.653	0.003	0.003	0.000	0.000	0.000	0.000
42	B	1040	GLY	0	0.023	0.003	17.747	-0.023	-0.023	0.000	0.000	0.000	0.000
43	B	1041	GLN	0	-0.006	0.009	20.108	0.015	0.015	0.000	0.000	0.000	0.000
44	B	1042	LEU	0	-0.015	-0.007	23.060	0.022	0.022	0.000	0.000	0.000	0.000
45	B	1043	ALA	0	0.003	0.011	22.744	0.010	0.010	0.000	0.000	0.000	0.000
46	B	1044	SER	0	-0.064	-0.019	24.827	0.003	0.003	0.000	0.000	0.000	0.000
47	B	1045	PHE	0	-0.022	-0.019	20.558	-0.011	-0.011	0.000	0.000	0.000	0.000
48	B	1046	ASP	-1	-0.793	-0.899	21.011	-0.207	-0.207	0.000	0.000	0.000	0.000
49	B	1047	ASP	-1	-0.763	-0.901	17.938	-0.171	-0.171	0.000	0.000	0.000	0.000
50	B	1048	LYS	1	0.886	0.942	17.722	-0.006	-0.006	0.000	0.000	0.000	0.000
51	B	1049	ALA	0	0.052	0.040	19.466	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	1050	PHE	0	0.001	-0.013	14.810	-0.054	-0.054	0.000	0.000	0.000	0.000
53	B	1051	VAL	0	-0.013	0.000	14.702	-0.055	-0.055	0.000	0.000	0.000	0.000
54	B	1052	GLN	0	-0.071	-0.045	15.812	-0.008	-0.008	0.000	0.000	0.000	0.000
55	B	1053	ALA	0	-0.063	-0.016	16.229	0.009	0.009	0.000	0.000	0.000	0.000
56	B	1054	GLY	0	-0.004	-0.005	13.515	-0.102	-0.102	0.000	0.000	0.000	0.000
57	B	1055	ALA	0	-0.042	-0.006	10.481	-0.099	-0.099	0.000	0.000	0.000	0.000
58	B	1056	GLU	-1	-0.876	-0.924	6.539	0.984	0.984	0.000	0.000	0.000	0.000
59	B	1057	ILE	0	-0.048	-0.027	10.504	-0.215	-0.215	0.000	0.000	0.000	0.000
60	B	1058	VAL	0	-0.016	0.001	8.109	0.202	0.202	0.000	0.000	0.000	0.000
61	B	1059	GLU	-1	-0.857	-0.942	11.511	-0.031	-0.031	0.000	0.000	0.000	0.000
62	B	1060	GLY	0	0.031	0.010	12.620	0.071	0.071	0.000	0.000	0.000	0.000
63	B	1061	ASN	0	0.052	-0.005	11.901	-0.125	-0.125	0.000	0.000	0.000	0.000
64	B	1062	SER	0	-0.030	-0.011	8.619	-0.021	-0.021	0.000	0.000	0.000	0.000
65	B	1063	VAL	0	-0.015	0.006	6.792	0.030	0.030	0.000	0.000	0.000	0.000
66	B	1064	TRP	0	0.024	-0.002	6.870	-0.717	-0.717	0.000	0.000	0.000	0.000
67	B	1065	GLN	0	-0.058	0.003	4.481	-0.393	-0.315	-0.001	-0.019	-0.058	0.000
68	B	1066	SER	0	-0.045	-0.040	2.520	-1.911	-0.346	1.373	-1.224	-1.714	-0.009
69	B	1067	GLU	-1	-0.770	-0.851	3.566	-5.189	-4.838	0.000	-0.017	-0.335	0.000
70	B	1068	ILE	0	-0.018	-0.004	5.303	1.588	1.679	-0.001	-0.007	-0.083	0.000
71	B	1069	ILE	0	-0.007	0.014	7.340	-0.205	-0.205	0.000	0.000	0.000	0.000
72	B	1070	LEU	0	-0.035	-0.007	9.842	0.230	0.230	0.000	0.000	0.000	0.000
73	B	1071	LYS	1	0.867	0.909	13.002	0.823	0.823	0.000	0.000	0.000	0.000
74	B	1072	VAL	0	-0.011	0.000	15.807	0.000	0.000	0.000	0.000	0.000	0.000
75	B	1073	ASN	0	-0.083	-0.067	19.555	0.021	0.021	0.000	0.000	0.000	0.000
76	B	1074	ALA	0	0.025	0.025	18.758	-0.063	-0.063	0.000	0.000	0.000	0.000
77	B	1075	PRO	0	-0.041	-0.016	15.643	0.041	0.041	0.000	0.000	0.000	0.000
78	B	1076	LEU	0	0.019	0.011	18.069	0.045	0.045	0.000	0.000	0.000	0.000
79	B	1077	ASP	-1	-0.789	-0.894	19.084	-0.374	-0.374	0.000	0.000	0.000	0.000
80	B	1078	ASP	-1	-0.855	-0.897	18.939	-0.324	-0.324	0.000	0.000	0.000	0.000
81	B	1079	GLU	-1	-0.804	-0.915	15.314	-0.597	-0.597	0.000	0.000	0.000	0.000
82	B	1080	ILE	0	0.006	0.004	14.403	-0.092	-0.092	0.000	0.000	0.000	0.000
83	B	1081	ALA	0	-0.032	-0.019	14.853	-0.061	-0.061	0.000	0.000	0.000	0.000
84	B	1082	LEU	0	-0.052	-0.026	11.508	0.077	0.077	0.000	0.000	0.000	0.000
85	B	1083	LEU	0	-0.012	0.013	10.250	-0.165	-0.165	0.000	0.000	0.000	0.000
86	B	1084	ASN	0	-0.007	0.005	6.580	0.563	0.563	0.000	0.000	0.000	0.000
87	B	1085	PRO	0	0.033	0.015	9.488	-0.302	-0.302	0.000	0.000	0.000	0.000
88	B	1086	GLY	0	-0.015	-0.002	9.143	-0.160	-0.160	0.000	0.000	0.000	0.000
89	B	1087	THR	0	-0.043	-0.018	7.925	-0.514	-0.514	0.000	0.000	0.000	0.000
90	B	1088	THR	0	-0.041	-0.031	9.101	0.598	0.598	0.000	0.000	0.000	0.000
91	B	1089	LEU	0	-0.005	-0.005	10.812	-0.257	-0.257	0.000	0.000	0.000	0.000
92	B	1090	VAL	0	-0.015	-0.014	13.088	0.150	0.150	0.000	0.000	0.000	0.000
93	B	1091	SER	0	0.028	-0.004	15.492	-0.036	-0.036	0.000	0.000	0.000	0.000
94	B	1092	PHE	0	-0.046	-0.016	18.204	0.026	0.026	0.000	0.000	0.000	0.000
95	B	1093	ILE	0	-0.038	-0.018	18.625	-0.016	-0.016	0.000	0.000	0.000	0.000
96	B	1094	TRP	0	0.007	-0.006	22.653	0.049	0.049	0.000	0.000	0.000	0.000
97	B	1095	PRO	0	0.086	0.032	24.987	0.029	0.029	0.000	0.000	0.000	0.000
98	B	1096	ALA	0	-0.065	-0.025	26.646	0.024	0.024	0.000	0.000	0.000	0.000
99	B	1097	GLN	0	-0.023	-0.027	29.637	0.002	0.002	0.000	0.000	0.000	0.000
100	B	1098	ASN	0	-0.035	0.000	26.069	0.029	0.029	0.000	0.000	0.000	0.000
101	B	1099	PRO	0	0.035	0.021	26.290	-0.031	-0.031	0.000	0.000	0.000	0.000
102	B	1100	GLU	-1	-0.822	-0.933	26.530	-0.354	-0.354	0.000	0.000	0.000	0.000
103	B	1101	LEU	0	-0.021	-0.003	20.531	-0.015	-0.015	0.000	0.000	0.000	0.000
104	B	1102	MET	0	-0.029	-0.008	21.865	-0.059	-0.059	0.000	0.000	0.000	0.000
105	B	1103	GLN	0	-0.059	-0.035	21.991	-0.044	-0.044	0.000	0.000	0.000	0.000
106	B	1104	LYS	1	0.853	0.909	20.638	0.344	0.344	0.000	0.000	0.000	0.000
107	B	1105	LEU	0	-0.016	-0.016	16.461	-0.042	-0.042	0.000	0.000	0.000	0.000
108	B	1106	ALA	0	0.015	0.012	17.350	-0.067	-0.067	0.000	0.000	0.000	0.000
109	B	1107	GLU	-1	-0.843	-0.909	18.688	-0.373	-0.373	0.000	0.000	0.000	0.000
110	B	1108	ARG	1	0.800	0.906	12.901	0.609	0.609	0.000	0.000	0.000	0.000
111	B	1109	ASN	0	-0.046	-0.033	13.889	-0.087	-0.087	0.000	0.000	0.000	0.000
112	B	1110	VAL	0	0.000	0.017	11.585	-0.130	-0.130	0.000	0.000	0.000	0.000
113	B	1111	THR	0	-0.017	-0.008	13.345	0.243	0.243	0.000	0.000	0.000	0.000
114	B	1112	VAL	0	-0.005	0.002	14.422	-0.149	-0.149	0.000	0.000	0.000	0.000
115	B	1113	MET	0	-0.035	-0.007	16.287	0.130	0.130	0.000	0.000	0.000	0.000
116	B	1114	ALA	0	0.052	0.022	18.508	-0.025	-0.025	0.000	0.000	0.000	0.000
117	B	1115	MET	0	-0.011	-0.019	19.611	0.010	0.010	0.000	0.000	0.000	0.000
118	B	1116	ASP	-1	-0.825	-0.912	22.300	-0.553	-0.553	0.000	0.000	0.000	0.000
119	B	1117	SER	0	-0.052	-0.033	24.599	0.053	0.053	0.000	0.000	0.000	0.000
120	B	1118	VAL	0	-0.025	0.001	23.886	-0.006	-0.006	0.000	0.000	0.000	0.000
121	B	1119	PRO	0	-0.014	0.000	26.261	0.044	0.044	0.000	0.000	0.000	0.000
122	B	1120	ARG	1	0.970	0.995	29.658	0.353	0.353	0.000	0.000	0.000	0.000
123	B	1121	ILE	0	0.024	0.001	30.395	0.030	0.030	0.000	0.000	0.000	0.000
124	B	1122	SER	0	0.059	0.004	31.699	-0.018	-0.018	0.000	0.000	0.000	0.000
125	B	1123	ARG	1	0.812	0.891	27.790	0.504	0.504	0.000	0.000	0.000	0.000
126	B	1124	ALA	0	0.039	0.023	27.165	-0.036	-0.036	0.000	0.000	0.000	0.000
127	B	1125	GLN	0	0.042	0.021	27.462	-0.010	-0.010	0.000	0.000	0.000	0.000
128	B	1126	SER	0	-0.024	-0.004	25.406	-0.007	-0.007	0.000	0.000	0.000	0.000
129	B	1127	LEU	0	0.015	0.010	22.276	-0.041	-0.041	0.000	0.000	0.000	0.000
130	B	1128	ASP	-1	-0.818	-0.883	24.165	-0.501	-0.501	0.000	0.000	0.000	0.000
131	B	1129	ALA	0	0.053	0.029	23.339	0.030	0.030	0.000	0.000	0.000	0.000
132	B	1130	LEU	0	-0.020	-0.007	25.465	0.034	0.034	0.000	0.000	0.000	0.000
133	B	1131	SER	0	-0.032	-0.046	28.680	0.044	0.044	0.000	0.000	0.000	0.000
134	B	1132	SER	0	-0.060	-0.052	26.105	0.038	0.038	0.000	0.000	0.000	0.000
135	B	1133	MET	0	-0.044	-0.009	25.725	0.028	0.028	0.000	0.000	0.000	0.000
136	B	1134	ALA	0	0.017	0.013	29.348	0.028	0.028	0.000	0.000	0.000	0.000
137	B	1135	ASN	0	0.000	-0.004	31.881	0.040	0.040	0.000	0.000	0.000	0.000
138	B	1136	ILE	0	-0.019	-0.009	29.061	0.022	0.022	0.000	0.000	0.000	0.000
139	B	1137	ALA	0	0.014	-0.002	32.520	0.020	0.020	0.000	0.000	0.000	0.000
140	B	1138	GLY	0	0.048	0.028	34.507	0.018	0.018	0.000	0.000	0.000	0.000
141	B	1139	TYR	0	0.002	-0.005	35.311	0.014	0.014	0.000	0.000	0.000	0.000
142	B	1140	ARG	1	0.795	0.859	34.376	0.234	0.234	0.000	0.000	0.000	0.000
143	B	1141	ALA	0	0.012	0.013	36.763	0.013	0.013	0.000	0.000	0.000	0.000
144	B	1142	ILE	0	-0.002	0.002	39.520	0.013	0.013	0.000	0.000	0.000	0.000
145	B	1143	VAL	0	-0.032	-0.007	37.926	0.010	0.010	0.000	0.000	0.000	0.000
146	B	1144	GLU	-1	-0.805	-0.885	37.198	-0.193	-0.193	0.000	0.000	0.000	0.000
147	B	1145	ALA	0	0.005	-0.004	41.227	0.010	0.010	0.000	0.000	0.000	0.000
148	B	1146	ALA	0	-0.032	-0.029	44.120	0.009	0.009	0.000	0.000	0.000	0.000
149	B	1147	HIS	0	-0.095	-0.042	42.561	0.009	0.009	0.000	0.000	0.000	0.000
150	B	1148	GLU	-1	-0.828	-0.884	44.098	-0.126	-0.126	0.000	0.000	0.000	0.000
151	B	1149	PHE	0	0.016	0.018	46.742	0.008	0.008	0.000	0.000	0.000	0.000
152	B	1150	GLY	0	0.006	0.009	49.690	0.002	0.002	0.000	0.000	0.000	0.000
153	B	1151	ARG	1	0.879	0.936	52.386	0.102	0.102	0.000	0.000	0.000	0.000
154	B	1152	PHE	0	-0.003	-0.003	51.834	-0.004	-0.004	0.000	0.000	0.000	0.000
155	B	1153	PHE	0	0.085	0.032	46.807	0.000	0.000	0.000	0.000	0.000	0.000
156	B	1154	THR	0	-0.027	-0.017	50.084	0.001	0.001	0.000	0.000	0.000	0.000
157	B	1155	GLY	0	0.004	0.014	52.451	0.005	0.005	0.000	0.000	0.000	0.000
158	B	1156	GLN	0	-0.004	-0.014	54.617	0.003	0.003	0.000	0.000	0.000	0.000
159	B	1157	ILE	0	-0.037	-0.020	57.949	0.003	0.003	0.000	0.000	0.000	0.000
160	B	1158	THR	0	0.003	-0.002	59.425	0.001	0.001	0.000	0.000	0.000	0.000
161	B	1159	ALA	0	0.006	-0.014	62.098	0.001	0.001	0.000	0.000	0.000	0.000
162	B	1160	ALA	0	-0.016	0.003	63.555	0.002	0.002	0.000	0.000	0.000	0.000
163	B	1161	GLY	0	0.045	0.031	64.915	0.000	0.000	0.000	0.000	0.000	0.000
164	B	1162	LYS	1	0.889	0.948	62.362	0.078	0.078	0.000	0.000	0.000	0.000
165	B	1163	VAL	0	0.022	0.015	57.585	0.001	0.001	0.000	0.000	0.000	0.000
166	B	1164	PRO	0	-0.014	-0.011	58.927	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	1165	PRO	0	0.004	0.004	54.127	0.001	0.001	0.000	0.000	0.000	0.000
168	B	1166	ALA	0	0.000	0.015	51.492	0.002	0.002	0.000	0.000	0.000	0.000
169	B	1167	LYS	1	0.848	0.923	53.124	0.107	0.107	0.000	0.000	0.000	0.000
170	B	1168	VAL	0	0.015	-0.007	46.992	0.000	0.000	0.000	0.000	0.000	0.000
171	B	1169	MET	0	0.015	0.020	49.910	0.001	0.001	0.000	0.000	0.000	0.000
172	B	1170	VAL	0	-0.041	-0.019	43.797	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	1171	ILE	0	0.013	0.003	46.053	0.002	0.002	0.000	0.000	0.000	0.000
174	B	1172	GLY	0	-0.004	0.008	43.462	-0.009	-0.009	0.000	0.000	0.000	0.000
175	B	1173	ALA	0	0.025	-0.010	42.912	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	1174	GLY	0	0.021	0.004	39.389	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	1175	VAL	0	0.001	-0.010	33.608	0.007	0.007	0.000	0.000	0.000	0.000
178	B	1176	ALA	0	0.016	0.015	36.166	0.003	0.003	0.000	0.000	0.000	0.000
179	B	1177	GLY	0	0.059	0.023	37.428	0.008	0.008	0.000	0.000	0.000	0.000
180	B	1178	LEU	0	0.000	-0.009	39.600	0.009	0.009	0.000	0.000	0.000	0.000
181	B	1179	ALA	0	-0.002	0.012	36.857	0.007	0.007	0.000	0.000	0.000	0.000
182	B	1180	ALA	0	-0.014	-0.005	38.919	0.008	0.008	0.000	0.000	0.000	0.000
183	B	1181	ILE	0	0.019	0.007	41.454	0.010	0.010	0.000	0.000	0.000	0.000
184	B	1182	GLY	0	0.042	0.023	41.714	0.009	0.009	0.000	0.000	0.000	0.000
185	B	1183	ALA	0	-0.017	-0.008	40.112	0.007	0.007	0.000	0.000	0.000	0.000
186	B	1184	ALA	0	0.014	-0.003	42.107	0.009	0.009	0.000	0.000	0.000	0.000
187	B	1185	ASN	0	-0.017	-0.022	45.552	0.012	0.012	0.000	0.000	0.000	0.000
188	B	1186	SER	0	-0.064	-0.027	43.158	0.005	0.005	0.000	0.000	0.000	0.000
189	B	1187	LEU	0	-0.056	-0.020	44.245	0.007	0.007	0.000	0.000	0.000	0.000
190	B	1188	GLY	0	0.003	0.011	47.300	0.008	0.008	0.000	0.000	0.000	0.000
191	B	1189	ALA	0	-0.033	-0.006	49.178	0.006	0.006	0.000	0.000	0.000	0.000
192	B	1190	ILE	0	-0.029	-0.009	51.049	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	1191	VAL	0	0.010	0.004	47.349	0.000	0.000	0.000	0.000	0.000	0.000
194	B	1192	ARG	1	0.782	0.872	50.764	0.125	0.125	0.000	0.000	0.000	0.000
195	B	1193	ALA	0	0.007	0.002	47.317	-0.005	-0.005	0.000	0.000	0.000	0.000
196	B	1194	PHE	0	0.019	0.023	48.701	0.004	0.004	0.000	0.000	0.000	0.000
197	B	1195	ASP	-1	-0.741	-0.848	44.391	-0.225	-0.225	0.000	0.000	0.000	0.000
198	B	1196	THR	0	0.015	0.014	47.163	0.004	0.004	0.000	0.000	0.000	0.000
199	B	1197	ARG	1	0.799	0.889	41.415	0.236	0.236	0.000	0.000	0.000	0.000
200	B	1198	PRO	0	0.028	0.009	47.597	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	1199	GLU	-1	-0.873	-0.951	45.005	-0.209	-0.209	0.000	0.000	0.000	0.000
202	B	1200	VAL	0	-0.038	-0.016	43.448	-0.006	-0.006	0.000	0.000	0.000	0.000
203	B	1201	LYS	1	0.863	0.936	46.205	0.153	0.153	0.000	0.000	0.000	0.000
204	B	1202	GLU	-1	-0.835	-0.935	48.697	-0.167	-0.167	0.000	0.000	0.000	0.000
205	B	1203	GLN	0	-0.022	-0.003	40.432	0.001	0.001	0.000	0.000	0.000	0.000
206	B	1204	VAL	0	0.041	0.021	46.075	0.001	0.001	0.000	0.000	0.000	0.000
207	B	1205	GLN	0	0.042	0.030	47.629	0.003	0.003	0.000	0.000	0.000	0.000
208	B	1206	SER	0	-0.106	-0.046	46.864	0.003	0.003	0.000	0.000	0.000	0.000
209	B	1207	MET	0	-0.091	-0.038	42.485	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	1208	GLY	0	-0.004	0.004	47.683	0.003	0.003	0.000	0.000	0.000	0.000
211	B	1209	ALA	0	-0.021	0.005	48.968	0.005	0.005	0.000	0.000	0.000	0.000
212	B	1210	GLU	-1	-0.890	-0.946	50.935	-0.127	-0.127	0.000	0.000	0.000	0.000
213	B	1211	PHE	0	0.000	-0.020	48.668	-0.004	-0.004	0.000	0.000	0.000	0.000
214	B	1212	LEU	0	-0.029	-0.014	52.354	0.005	0.005	0.000	0.000	0.000	0.000
215	B	1213	GLU	-1	-0.945	-0.970	53.908	-0.135	-0.135	0.000	0.000	0.000	0.000
216	B	1214	LEU	0	-0.023	-0.012	54.235	0.002	0.002	0.000	0.000	0.000	0.000
217	B	1215	ASP	-1	-1.008	-0.997	58.072	-0.105	-0.105	0.000	0.000	0.000	0.000
218	B	1231	SER	0	-0.014	-0.026	53.102	0.001	0.001	0.000	0.000	0.000	0.000
219	B	1232	ASP	-1	-0.859	-0.940	55.009	-0.128	-0.128	0.000	0.000	0.000	0.000
220	B	1233	ALA	0	-0.018	-0.009	57.449	0.002	0.002	0.000	0.000	0.000	0.000
221	B	1234	PHE	0	-0.007	0.003	51.811	0.001	0.001	0.000	0.000	0.000	0.000
222	B	1235	ILE	0	0.052	0.020	51.894	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	1236	LYS	1	0.821	0.905	54.774	0.107	0.107	0.000	0.000	0.000	0.000
224	B	1237	ALA	0	0.049	0.023	58.011	0.002	0.002	0.000	0.000	0.000	0.000
225	B	1238	GLU	-1	-0.901	-0.956	50.056	-0.163	-0.163	0.000	0.000	0.000	0.000
226	B	1239	MET	0	-0.037	-0.024	52.900	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	1240	GLU	-1	-0.815	-0.898	55.710	-0.105	-0.105	0.000	0.000	0.000	0.000
228	B	1241	LEU	0	-0.001	0.019	54.005	0.003	0.003	0.000	0.000	0.000	0.000
229	B	1242	PHE	0	0.012	-0.015	49.987	0.001	0.001	0.000	0.000	0.000	0.000
230	B	1243	ALA	0	0.041	0.014	54.699	0.002	0.002	0.000	0.000	0.000	0.000
231	B	1244	ALA	0	-0.059	-0.024	57.601	0.004	0.004	0.000	0.000	0.000	0.000
232	B	1245	GLN	0	0.075	0.037	54.690	0.001	0.001	0.000	0.000	0.000	0.000
233	B	1246	ALA	0	0.002	0.003	54.871	0.000	0.000	0.000	0.000	0.000	0.000
234	B	1247	LYS	1	0.884	0.938	55.838	0.105	0.105	0.000	0.000	0.000	0.000
235	B	1248	GLU	-1	-0.844	-0.890	58.033	-0.107	-0.107	0.000	0.000	0.000	0.000
236	B	1249	VAL	0	-0.088	-0.048	52.651	0.001	0.001	0.000	0.000	0.000	0.000
237	B	1250	ASP	-1	-0.806	-0.879	52.823	-0.110	-0.110	0.000	0.000	0.000	0.000
238	B	1251	ILE	0	0.002	-0.002	46.863	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	1252	ILE	0	-0.006	-0.001	47.729	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	1253	VAL	0	0.003	0.006	41.998	-0.003	-0.003	0.000	0.000	0.000	0.000
241	B	1254	THR	0	-0.028	-0.022	43.771	0.002	0.002	0.000	0.000	0.000	0.000
242	B	1255	THR	0	-0.043	-0.032	39.602	-0.010	-0.010	0.000	0.000	0.000	0.000
243	B	1256	ALA	0	0.019	0.030	40.091	-0.012	-0.012	0.000	0.000	0.000	0.000
244	B	1257	LEU	0	0.017	0.011	35.091	0.006	0.006	0.000	0.000	0.000	0.000
245	B	1258	ILE	0	-0.041	-0.019	37.151	-0.009	-0.009	0.000	0.000	0.000	0.000
246	B	1259	PRO	0	0.034	0.003	32.150	0.009	0.009	0.000	0.000	0.000	0.000
247	B	1260	GLY	0	0.019	0.004	34.250	0.003	0.003	0.000	0.000	0.000	0.000
248	B	1261	LYS	1	0.900	0.965	35.179	0.252	0.252	0.000	0.000	0.000	0.000
249	B	1262	PRO	0	0.028	0.014	38.947	-0.004	-0.004	0.000	0.000	0.000	0.000
250	B	1263	ALA	0	0.006	0.016	40.873	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	1264	PRO	0	-0.014	0.010	42.458	0.008	0.008	0.000	0.000	0.000	0.000
252	B	1265	LYS	1	0.822	0.893	45.215	0.164	0.164	0.000	0.000	0.000	0.000
253	B	1266	LEU	0	-0.008	-0.001	46.615	0.004	0.004	0.000	0.000	0.000	0.000
254	B	1267	ILE	0	0.017	-0.001	48.062	0.005	0.005	0.000	0.000	0.000	0.000
255	B	1268	THR	0	0.049	0.001	50.743	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	1269	ARG	1	0.911	0.930	50.677	0.122	0.122	0.000	0.000	0.000	0.000
257	B	1270	GLU	-1	-0.905	-0.946	54.648	-0.099	-0.099	0.000	0.000	0.000	0.000
258	B	1271	MET	0	-0.087	-0.011	54.429	0.001	0.001	0.000	0.000	0.000	0.000
259	B	1272	VAL	0	0.036	0.021	51.419	0.001	0.001	0.000	0.000	0.000	0.000
260	B	1273	ASP	-1	-0.819	-0.887	54.621	-0.101	-0.101	0.000	0.000	0.000	0.000
261	B	1274	SER	0	-0.133	-0.071	57.921	0.004	0.004	0.000	0.000	0.000	0.000
262	B	1275	MET	0	-0.067	-0.018	52.558	0.000	0.000	0.000	0.000	0.000	0.000
263	B	1276	LYS	1	0.873	0.919	57.383	0.108	0.108	0.000	0.000	0.000	0.000
264	B	1277	ALA	0	0.053	0.037	56.458	-0.004	-0.004	0.000	0.000	0.000	0.000
265	B	1278	GLY	0	-0.051	-0.029	54.073	0.001	0.001	0.000	0.000	0.000	0.000
266	B	1279	SER	0	-0.032	-0.017	52.694	-0.004	-0.004	0.000	0.000	0.000	0.000
267	B	1280	VAL	0	-0.033	-0.021	46.336	0.000	0.000	0.000	0.000	0.000	0.000
268	B	1281	ILE	0	-0.004	0.007	46.142	-0.003	-0.003	0.000	0.000	0.000	0.000
269	B	1282	VAL	0	-0.005	0.008	40.821	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	1283	ASP	-1	-0.712	-0.842	42.460	-0.193	-0.193	0.000	0.000	0.000	0.000
271	B	1284	LEU	0	-0.024	-0.023	37.466	-0.006	-0.006	0.000	0.000	0.000	0.000
272	B	1285	ALA	0	-0.017	-0.001	37.644	-0.016	-0.016	0.000	0.000	0.000	0.000
273	B	1286	ALA	0	0.012	0.007	38.420	0.003	0.003	0.000	0.000	0.000	0.000
274	B	1287	GLN	0	0.012	0.002	33.726	0.014	0.014	0.000	0.000	0.000	0.000
275	B	1288	ASN	0	-0.100	-0.049	35.785	-0.010	-0.010	0.000	0.000	0.000	0.000
276	B	1289	GLY	0	0.040	0.016	38.353	0.008	0.008	0.000	0.000	0.000	0.000
277	B	1290	GLY	0	0.023	0.016	41.142	0.011	0.011	0.000	0.000	0.000	0.000
278	B	1291	ASN	0	-0.027	-0.021	42.615	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	1292	CYS	0	-0.004	0.013	45.294	0.011	0.011	0.000	0.000	0.000	0.000
280	B	1293	GLU	-1	-0.834	-0.917	46.860	-0.128	-0.128	0.000	0.000	0.000	0.000
281	B	1294	TYR	0	-0.072	-0.076	49.307	0.001	0.001	0.000	0.000	0.000	0.000
282	B	1295	THR	0	-0.053	-0.049	42.571	0.003	0.003	0.000	0.000	0.000	0.000
283	B	1296	VAL	0	-0.003	0.015	42.842	0.001	0.001	0.000	0.000	0.000	0.000
284	B	1297	PRO	0	-0.014	-0.019	38.638	-0.003	-0.003	0.000	0.000	0.000	0.000
285	B	1298	GLY	0	-0.027	-0.009	37.162	0.003	0.003	0.000	0.000	0.000	0.000
286	B	1299	GLU	-1	-0.974	-0.978	38.077	-0.136	-0.136	0.000	0.000	0.000	0.000
287	B	1300	ILE	0	-0.029	-0.015	41.319	-0.006	-0.006	0.000	0.000	0.000	0.000
288	B	1301	PHE	0	0.022	0.026	44.151	0.006	0.006	0.000	0.000	0.000	0.000
289	B	1302	THR	0	-0.038	-0.031	47.403	-0.003	-0.003	0.000	0.000	0.000	0.000
290	B	1303	THR	0	0.003	-0.015	50.639	0.003	0.003	0.000	0.000	0.000	0.000
291	B	1304	GLU	-1	-0.899	-0.954	53.605	-0.084	-0.084	0.000	0.000	0.000	0.000
292	B	1305	ASN	0	-0.041	0.001	56.396	0.001	0.001	0.000	0.000	0.000	0.000
293	B	1306	GLY	0	-0.005	-0.009	55.038	0.001	0.001	0.000	0.000	0.000	0.000
294	B	1307	VAL	0	-0.045	-0.009	50.954	-0.002	-0.002	0.000	0.000	0.000	0.000
295	B	1308	LYS	1	0.808	0.887	47.503	0.119	0.119	0.000	0.000	0.000	0.000
296	B	1309	VAL	0	0.015	-0.003	45.721	-0.005	-0.005	0.000	0.000	0.000	0.000
297	B	1310	ILE	0	-0.002	-0.008	40.737	-0.001	-0.001	0.000	0.000	0.000	0.000
298	B	1311	GLY	0	0.052	0.018	41.040	-0.007	-0.007	0.000	0.000	0.000	0.000
299	B	1312	TYR	0	-0.021	-0.015	36.169	-0.005	-0.005	0.000	0.000	0.000	0.000
300	B	1313	THR	0	0.041	0.025	33.314	0.001	0.001	0.000	0.000	0.000	0.000
301	B	1314	ASP	-1	-0.853	-0.915	30.754	-0.266	-0.266	0.000	0.000	0.000	0.000
302	B	1315	LEU	0	0.023	0.010	31.869	-0.004	-0.004	0.000	0.000	0.000	0.000
303	B	1316	PRO	0	0.020	-0.009	28.363	0.001	0.001	0.000	0.000	0.000	0.000
304	B	1317	GLY	0	0.034	0.036	27.811	-0.014	-0.014	0.000	0.000	0.000	0.000
305	B	1318	ARG	1	0.903	0.968	28.801	0.227	0.227	0.000	0.000	0.000	0.000
306	B	1319	LEU	0	-0.037	-0.022	30.515	0.019	0.019	0.000	0.000	0.000	0.000
307	B	1320	PRO	0	0.052	0.037	25.961	-0.028	-0.028	0.000	0.000	0.000	0.000
308	B	1321	THR	0	0.021	0.011	25.272	-0.035	-0.035	0.000	0.000	0.000	0.000
309	B	1322	GLN	0	0.001	-0.011	25.483	-0.058	-0.058	0.000	0.000	0.000	0.000
310	B	1323	SER	0	-0.016	-0.025	26.024	-0.031	-0.031	0.000	0.000	0.000	0.000
311	B	1324	SER	0	0.044	0.004	21.328	-0.044	-0.044	0.000	0.000	0.000	0.000
312	B	1325	GLN	0	0.009	0.038	21.557	-0.067	-0.067	0.000	0.000	0.000	0.000
313	B	1326	LEU	0	-0.033	-0.008	22.880	-0.053	-0.053	0.000	0.000	0.000	0.000
314	B	1327	TYR	0	0.014	-0.003	18.668	-0.017	-0.017	0.000	0.000	0.000	0.000
315	B	1328	GLY	0	0.075	0.031	18.727	-0.069	-0.069	0.000	0.000	0.000	0.000
316	B	1329	THR	0	-0.071	-0.062	18.866	-0.095	-0.095	0.000	0.000	0.000	0.000
317	B	1330	ASN	0	-0.025	0.005	21.135	-0.013	-0.013	0.000	0.000	0.000	0.000
318	B	1331	LEU	0	0.022	0.013	16.039	-0.032	-0.032	0.000	0.000	0.000	0.000
319	B	1332	VAL	0	0.018	0.016	16.300	-0.115	-0.115	0.000	0.000	0.000	0.000
320	B	1333	ASN	0	-0.050	-0.036	17.690	-0.065	-0.065	0.000	0.000	0.000	0.000
321	B	1334	LEU	0	0.039	0.023	17.843	0.035	0.035	0.000	0.000	0.000	0.000
322	B	1335	LEU	0	0.025	0.002	12.622	-0.014	-0.014	0.000	0.000	0.000	0.000
323	B	1336	LYS	1	0.858	0.931	15.563	0.814	0.814	0.000	0.000	0.000	0.000
324	B	1337	LEU	0	-0.073	-0.041	17.781	0.057	0.057	0.000	0.000	0.000	0.000
325	B	1338	LEU	0	0.013	0.010	15.235	0.051	0.051	0.000	0.000	0.000	0.000
326	B	1339	CYS	0	-0.061	0.009	12.115	-0.098	-0.098	0.000	0.000	0.000	0.000
327	B	1340	LYS	1	0.915	0.954	14.665	0.893	0.893	0.000	0.000	0.000	0.000
328	B	1341	GLU	-1	-0.908	-0.954	14.642	-0.746	-0.746	0.000	0.000	0.000	0.000
329	B	1342	LYS	1	0.823	0.921	13.413	0.976	0.976	0.000	0.000	0.000	0.000
330	B	1343	ASP	-1	-0.818	-0.932	10.641	-1.953	-1.953	0.000	0.000	0.000	0.000
331	B	1344	GLY	0	0.003	0.011	7.356	-0.428	-0.428	0.000	0.000	0.000	0.000
332	B	1345	ASN	0	-0.033	-0.021	7.484	-0.966	-0.966	0.000	0.000	0.000	0.000
333	B	1346	ILE	0	-0.007	0.006	9.960	0.425	0.425	0.000	0.000	0.000	0.000
334	B	1347	THR	0	0.003	-0.002	12.546	0.157	0.157	0.000	0.000	0.000	0.000
335	B	1348	VAL	0	-0.033	-0.016	15.949	0.070	0.070	0.000	0.000	0.000	0.000
336	B	1349	ASP	-1	-0.845	-0.934	18.811	-0.597	-0.597	0.000	0.000	0.000	0.000
337	B	1350	PHE	0	-0.050	-0.064	21.831	0.011	0.011	0.000	0.000	0.000	0.000
338	B	1351	ASP	-1	-0.852	-0.906	25.135	-0.436	-0.436	0.000	0.000	0.000	0.000
339	B	1352	ASP	-1	-0.866	-0.899	24.670	-0.585	-0.585	0.000	0.000	0.000	0.000
340	B	1353	VAL	0	0.008	-0.027	26.218	-0.030	-0.030	0.000	0.000	0.000	0.000
341	B	1354	VAL	0	-0.041	-0.018	24.635	0.005	0.005	0.000	0.000	0.000	0.000
342	B	1355	ILE	0	0.039	0.025	20.480	-0.028	-0.028	0.000	0.000	0.000	0.000
343	B	1356	ARG	1	0.847	0.929	23.016	0.513	0.513	0.000	0.000	0.000	0.000
344	B	1357	GLY	0	-0.039	-0.018	25.460	0.013	0.013	0.000	0.000	0.000	0.000
345	B	1358	VAL	0	0.011	0.010	20.564	0.003	0.003	0.000	0.000	0.000	0.000
346	B	1359	THR	0	0.010	-0.017	19.281	-0.079	-0.079	0.000	0.000	0.000	0.000
347	B	1360	VAL	0	-0.026	-0.004	20.941	0.076	0.076	0.000	0.000	0.000	0.000
348	B	1361	ILE	0	0.013	0.013	18.649	0.063	0.063	0.000	0.000	0.000	0.000
349	B	1362	ARG	1	0.884	0.947	18.028	0.725	0.725	0.000	0.000	0.000	0.000
350	B	1363	ALA	0	-0.021	-0.019	15.623	0.077	0.077	0.000	0.000	0.000	0.000
351	B	1364	GLY	0	0.033	0.026	16.626	0.074	0.074	0.000	0.000	0.000	0.000
352	B	1365	GLU	-1	-0.935	-0.942	18.610	-0.387	-0.387	0.000	0.000	0.000	0.000
353	B	1366	ILE	0	0.001	-0.007	21.701	-0.059	-0.059	0.000	0.000	0.000	0.000
354	B	1367	THR	0	-0.053	-0.039	22.911	0.017	0.017	0.000	0.000	0.000	0.000
355	B	1368	TRP	0	0.004	0.041	24.965	0.021	0.021	0.000	0.000	0.000	0.000
356	B	1369	PRO	0	0.001	-0.008	26.853	0.015	0.015	0.000	0.000	0.000	0.000
357	B	1370	ALA	0	0.005	-0.011	27.970	0.002	0.002	0.000	0.000	0.000	0.000
358	B	1371	PRO	0	-0.007	-0.015	29.630	0.024	0.024	0.000	0.000	0.000	0.000
359	B	1372	PRO	0	-0.009	-0.004	32.968	-0.012	-0.012	0.000	0.000	0.000	0.000
360	B	1373	ILE	0	0.029	0.019	32.064	-0.002	-0.002	0.000	0.000	0.000	0.000
361	B	1374	GLN	0	-0.030	-0.011	35.536	0.006	0.006	0.000	0.000	0.000	0.000
362	B	1375	VAL	0	-0.041	-0.034	34.412	-0.013	-0.013	0.000	0.000	0.000	0.000
363	B	1376	SER	0	0.031	0.018	36.776	0.014	0.014	0.000	0.000	0.000	0.000
364	B	1377	ALA	0	0.004	0.020	37.832	-0.007	-0.007	0.000	0.000	0.000	0.000

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