FMO DATABASE

FMODB ID: J2MZ9

Calculation Name: 2FO1-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FO1

Chain ID: E

ChEMBL ID:

UniProt ID: Q09260

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	297
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3899436.625004
FMO2-HF: Nuclear repulsion	3780848.578236
FMO2-HF: Total energy	-118588.046768
FMO2-MP2: Total energy	-118926.115745

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(E:933:ARG)

Summations of interaction energy for fragment #1(E:933:ARG)

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.
-164.232	-153.499	19.666	-13.239	-17.163	-0.12

Interaction energy analysis for fragmet #1(E:933:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.876 / q_NPA : 0.936

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	E	935	ARG	1	0.863	0.924	3.721	34.098	36.704	-0.019	-1.245	-1.343	0.006
4	E	936	LYS	1	0.885	0.940	6.018	23.144	23.144	0.000	0.000	0.000	0.000
5	E	937	ARG	1	0.910	0.970	3.207	26.734	27.732	0.041	-0.364	-0.675	0.001
6	E	938	ARG	1	0.949	0.960	4.742	22.359	22.470	-0.001	-0.007	-0.103	0.000
7	E	939	MET	0	0.005	0.006	6.102	2.562	2.562	0.000	0.000	0.000	0.000
8	E	940	ILE	0	-0.010	-0.017	8.356	0.055	0.055	0.000	0.000	0.000	0.000
9	E	941	ASN	0	-0.011	0.012	12.058	-0.142	-0.142	0.000	0.000	0.000	0.000
10	E	942	ALA	0	0.011	-0.015	14.497	0.192	0.192	0.000	0.000	0.000	0.000
11	E	943	SER	0	-0.009	0.001	18.189	0.179	0.179	0.000	0.000	0.000	0.000
12	E	944	VAL	0	0.012	0.006	21.144	-0.290	-0.290	0.000	0.000	0.000	0.000
13	E	945	TRP	0	0.015	-0.003	23.740	0.281	0.281	0.000	0.000	0.000	0.000
14	E	946	MET	0	-0.002	0.004	26.069	-0.160	-0.160	0.000	0.000	0.000	0.000
15	E	947	PRO	0	-0.025	-0.004	29.043	0.217	0.217	0.000	0.000	0.000	0.000
16	E	948	PRO	0	-0.001	0.001	32.005	0.001	0.001	0.000	0.000	0.000	0.000
17	E	949	MET	0	-0.041	-0.034	34.712	-0.124	-0.124	0.000	0.000	0.000	0.000
18	E	950	GLU	-1	-0.860	-0.913	37.211	-6.958	-6.958	0.000	0.000	0.000	0.000
19	E	951	ASN	0	-0.105	-0.053	40.921	-0.186	-0.186	0.000	0.000	0.000	0.000
20	E	952	GLU	-1	-0.963	-0.974	43.295	-6.765	-6.765	0.000	0.000	0.000	0.000
21	E	1021	GLU	-1	-0.959	-0.985	27.798	-9.920	-9.920	0.000	0.000	0.000	0.000
22	E	1022	SER	0	0.000	-0.028	24.551	-0.310	-0.310	0.000	0.000	0.000	0.000
23	E	1023	PRO	0	-0.094	-0.038	24.810	-0.060	-0.060	0.000	0.000	0.000	0.000
24	E	1024	ILE	0	0.038	0.029	21.836	0.430	0.430	0.000	0.000	0.000	0.000
25	E	1025	LYS	1	0.818	0.898	24.911	9.967	9.967	0.000	0.000	0.000	0.000
26	E	1026	LEU	0	0.081	0.043	23.683	-0.045	-0.045	0.000	0.000	0.000	0.000
27	E	1027	HIS	0	0.022	-0.004	18.369	0.481	0.481	0.000	0.000	0.000	0.000
28	E	1028	THR	0	0.021	0.012	23.033	-0.063	-0.063	0.000	0.000	0.000	0.000
29	E	1029	GLU	-1	-0.772	-0.860	25.323	-10.390	-10.390	0.000	0.000	0.000	0.000
30	E	1030	ALA	0	0.060	0.023	22.336	-0.076	-0.076	0.000	0.000	0.000	0.000
31	E	1031	ALA	0	-0.159	-0.065	22.018	-0.217	-0.217	0.000	0.000	0.000	0.000
32	E	1032	GLY	0	-0.015	-0.023	23.315	0.161	0.161	0.000	0.000	0.000	0.000
33	E	1033	SER	0	-0.052	-0.020	26.901	0.112	0.112	0.000	0.000	0.000	0.000
34	E	1034	TYR	0	0.029	-0.008	28.250	-0.117	-0.117	0.000	0.000	0.000	0.000
35	E	1035	ALA	0	-0.025	-0.010	29.963	-0.089	-0.089	0.000	0.000	0.000	0.000
36	E	1036	ILE	0	0.037	0.052	27.888	-0.285	-0.285	0.000	0.000	0.000	0.000
37	E	1037	THR	0	-0.072	-0.075	29.257	0.507	0.507	0.000	0.000	0.000	0.000
38	E	1038	GLU	-1	-0.867	-0.926	28.445	-10.591	-10.591	0.000	0.000	0.000	0.000
39	E	1039	PRO	0	0.014	0.021	28.915	-0.037	-0.037	0.000	0.000	0.000	0.000
40	E	1040	ILE	0	0.042	0.047	24.333	-0.568	-0.568	0.000	0.000	0.000	0.000
41	E	1041	THR	0	-0.043	-0.062	26.119	0.068	0.068	0.000	0.000	0.000	0.000
42	E	1042	ARG	1	0.907	0.923	21.598	12.942	12.942	0.000	0.000	0.000	0.000
43	E	1043	GLU	-1	-0.825	-0.908	21.803	-13.882	-13.882	0.000	0.000	0.000	0.000
44	E	1044	SER	0	-0.088	-0.034	23.340	-0.187	-0.187	0.000	0.000	0.000	0.000
45	E	1045	VAL	0	0.040	0.018	19.685	-0.386	-0.386	0.000	0.000	0.000	0.000
46	E	1046	ASN	0	-0.042	-0.038	16.543	-0.823	-0.823	0.000	0.000	0.000	0.000
47	E	1047	ILE	0	-0.004	0.023	16.778	-1.000	-1.000	0.000	0.000	0.000	0.000
48	E	1048	ILE	0	-0.023	0.001	18.285	-0.327	-0.327	0.000	0.000	0.000	0.000
49	E	1049	ASP	-1	-0.795	-0.910	14.194	-23.092	-23.092	0.000	0.000	0.000	0.000
50	E	1050	PRO	0	-0.111	-0.050	16.151	0.690	0.690	0.000	0.000	0.000	0.000
51	E	1051	ARG	1	0.949	0.972	17.320	14.801	14.801	0.000	0.000	0.000	0.000
52	E	1052	HIS	0	-0.012	-0.009	14.265	0.640	0.640	0.000	0.000	0.000	0.000
53	E	1053	ASN	0	-0.009	0.002	11.316	-1.335	-1.335	0.000	0.000	0.000	0.000
54	E	1054	ARG	1	0.824	0.925	11.990	19.861	19.861	0.000	0.000	0.000	0.000
55	E	1055	THR	0	0.146	0.037	13.813	1.811	1.811	0.000	0.000	0.000	0.000
56	E	1056	VAL	0	0.031	0.010	15.666	0.034	0.034	0.000	0.000	0.000	0.000
57	E	1057	LEU	0	0.076	0.034	15.428	0.152	0.152	0.000	0.000	0.000	0.000
58	E	1058	HIS	0	-0.005	0.030	9.625	2.344	2.344	0.000	0.000	0.000	0.000
59	E	1059	TRP	0	0.006	-0.019	14.799	0.017	0.017	0.000	0.000	0.000	0.000
60	E	1060	ILE	0	0.003	0.009	18.109	0.292	0.292	0.000	0.000	0.000	0.000
61	E	1061	ALA	0	-0.077	-0.057	15.306	0.302	0.302	0.000	0.000	0.000	0.000
62	E	1062	SER	0	0.040	0.031	17.076	0.421	0.421	0.000	0.000	0.000	0.000
63	E	1063	ASN	0	-0.002	0.004	18.142	0.691	0.691	0.000	0.000	0.000	0.000
64	E	1064	SER	0	-0.114	-0.062	20.565	0.594	0.594	0.000	0.000	0.000	0.000
65	E	1065	SER	0	0.045	0.060	22.314	0.158	0.158	0.000	0.000	0.000	0.000
66	E	1066	ALA	0	-0.034	-0.046	24.703	0.384	0.384	0.000	0.000	0.000	0.000
67	E	1067	GLU	-1	-0.939	-0.950	27.207	-9.349	-9.349	0.000	0.000	0.000	0.000
68	E	1068	LYS	1	0.762	0.850	29.078	10.891	10.891	0.000	0.000	0.000	0.000
69	E	1069	SER	0	0.080	0.040	27.121	0.221	0.221	0.000	0.000	0.000	0.000
70	E	1070	GLU	-1	-0.819	-0.920	27.923	-10.985	-10.985	0.000	0.000	0.000	0.000
71	E	1071	ASP	-1	-0.815	-0.882	27.173	-11.320	-11.320	0.000	0.000	0.000	0.000
72	E	1072	LEU	0	0.003	0.024	26.923	-0.172	-0.172	0.000	0.000	0.000	0.000
73	E	1073	ILE	0	0.109	0.068	21.842	-0.281	-0.281	0.000	0.000	0.000	0.000
74	E	1074	VAL	0	-0.035	-0.033	22.806	-0.454	-0.454	0.000	0.000	0.000	0.000
75	E	1075	HIS	0	-0.112	-0.066	23.546	-0.381	-0.381	0.000	0.000	0.000	0.000
76	E	1076	GLU	-1	-0.838	-0.938	24.745	-12.521	-12.521	0.000	0.000	0.000	0.000
77	E	1077	ALA	0	-0.018	0.006	19.904	-0.509	-0.509	0.000	0.000	0.000	0.000
78	E	1078	LYS	1	0.893	0.908	21.756	11.767	11.767	0.000	0.000	0.000	0.000
79	E	1079	GLU	-1	-0.873	-0.900	22.978	-11.198	-11.198	0.000	0.000	0.000	0.000
80	E	1080	CYS	0	0.007	-0.006	20.934	-0.366	-0.366	0.000	0.000	0.000	0.000
81	E	1081	ILE	0	-0.022	-0.011	18.256	-0.507	-0.507	0.000	0.000	0.000	0.000
82	E	1082	ALA	0	-0.061	-0.018	20.195	-0.233	-0.233	0.000	0.000	0.000	0.000
83	E	1083	ALA	0	-0.065	-0.008	23.080	0.478	0.478	0.000	0.000	0.000	0.000
84	E	1084	GLY	0	-0.030	-0.016	20.661	0.018	0.018	0.000	0.000	0.000	0.000
85	E	1085	ALA	0	0.041	-0.001	16.772	0.076	0.076	0.000	0.000	0.000	0.000
86	E	1086	ASP	-1	-0.843	-0.893	10.949	-27.512	-27.512	0.000	0.000	0.000	0.000
87	E	1087	VAL	0	-0.111	-0.061	12.442	-1.706	-1.706	0.000	0.000	0.000	0.000
88	E	1088	ASN	0	-0.047	-0.014	8.171	-1.273	-1.273	0.000	0.000	0.000	0.000
89	E	1089	ALA	0	0.088	0.062	8.016	-4.046	-4.046	0.000	0.000	0.000	0.000
90	E	1090	MET	0	-0.076	-0.057	2.842	-5.544	-4.188	0.761	-0.473	-1.645	0.002
91	E	1091	ASP	-1	-0.735	-0.843	7.517	-27.153	-27.153	0.000	0.000	0.000	0.000
92	E	1092	CYS	0	0.012	0.008	7.966	-3.300	-3.300	0.000	0.000	0.000	0.000
93	E	1093	ASP	-1	-0.913	-0.960	8.275	-28.471	-28.471	0.000	0.000	0.000	0.000
94	E	1094	GLU	-1	-0.847	-0.939	1.707	-108.227	-110.991	14.304	-6.630	-4.909	-0.085
95	E	1095	ASN	0	-0.019	-0.001	4.473	-6.724	-6.655	-0.001	-0.008	-0.060	0.000
96	E	1096	THR	0	0.070	0.052	6.674	3.877	3.877	0.000	0.000	0.000	0.000
97	E	1097	PRO	0	0.085	0.029	8.112	2.069	2.069	0.000	0.000	0.000	0.000
98	E	1098	LEU	0	0.018	0.008	10.387	1.760	1.760	0.000	0.000	0.000	0.000
99	E	1099	MET	0	-0.035	-0.009	6.725	3.111	3.111	0.000	0.000	0.000	0.000
100	E	1100	LEU	0	-0.005	-0.004	10.601	1.605	1.605	0.000	0.000	0.000	0.000
101	E	1101	ALA	0	0.004	0.010	13.093	1.803	1.803	0.000	0.000	0.000	0.000
102	E	1102	VAL	0	-0.012	-0.028	13.351	1.498	1.498	0.000	0.000	0.000	0.000
103	E	1103	LEU	0	-0.060	-0.013	12.025	0.904	0.904	0.000	0.000	0.000	0.000
104	E	1104	ALA	0	-0.014	-0.008	15.389	1.113	1.113	0.000	0.000	0.000	0.000
105	E	1105	ARG	1	0.837	0.905	17.801	15.944	15.944	0.000	0.000	0.000	0.000
106	E	1106	ARG	1	0.864	0.949	19.018	13.611	13.611	0.000	0.000	0.000	0.000
107	E	1107	ARG	1	0.877	0.871	19.644	13.164	13.164	0.000	0.000	0.000	0.000
108	E	1108	ARG	1	0.825	0.903	20.512	11.171	11.171	0.000	0.000	0.000	0.000
109	E	1109	LEU	0	0.082	0.036	18.169	-0.143	-0.143	0.000	0.000	0.000	0.000
110	E	1110	VAL	0	0.006	0.006	15.579	-0.535	-0.535	0.000	0.000	0.000	0.000
111	E	1111	ALA	0	0.004	0.007	17.277	-0.462	-0.462	0.000	0.000	0.000	0.000
112	E	1112	TYR	0	-0.056	-0.024	19.338	0.238	0.238	0.000	0.000	0.000	0.000
113	E	1113	LEU	0	0.076	0.033	14.091	-0.213	-0.213	0.000	0.000	0.000	0.000
114	E	1114	MET	0	-0.025	-0.020	14.025	-1.080	-1.080	0.000	0.000	0.000	0.000
115	E	1115	LYS	1	0.920	0.965	15.520	12.865	12.865	0.000	0.000	0.000	0.000
116	E	1116	ALA	0	-0.066	-0.023	16.969	0.466	0.466	0.000	0.000	0.000	0.000
117	E	1117	GLY	0	0.030	0.022	15.296	-0.176	-0.176	0.000	0.000	0.000	0.000
118	E	1118	ALA	0	-0.028	-0.005	11.753	-1.493	-1.493	0.000	0.000	0.000	0.000
119	E	1119	ASP	-1	-0.826	-0.925	7.809	-32.958	-32.958	0.000	0.000	0.000	0.000
120	E	1120	PRO	0	-0.041	-0.031	8.258	-2.184	-2.184	0.000	0.000	0.000	0.000
121	E	1121	THR	0	-0.033	-0.031	6.040	-1.804	-1.804	0.000	0.000	0.000	0.000
122	E	1122	ILE	0	-0.029	-0.006	2.261	-5.028	-4.450	1.081	-0.412	-1.248	0.000
123	E	1123	TYR	0	0.023	0.021	2.714	-4.702	-0.394	2.355	-1.801	-4.862	-0.012
124	E	1124	ASN	0	-0.004	-0.019	2.287	-25.321	-22.039	1.146	-2.272	-2.157	-0.032
125	E	1125	LYS	1	0.894	0.946	4.122	28.224	28.413	-0.001	-0.027	-0.161	0.000
126	E	1126	SER	0	-0.099	-0.047	5.892	3.619	3.619	0.000	0.000	0.000	0.000
127	E	1127	GLU	-1	-0.796	-0.894	5.654	-32.028	-32.028	0.000	0.000	0.000	0.000
128	E	1128	ARG	1	0.830	0.938	6.590	26.805	26.805	0.000	0.000	0.000	0.000
129	E	1129	SER	0	0.036	0.005	7.040	-3.327	-3.327	0.000	0.000	0.000	0.000
130	E	1130	ALA	0	0.044	0.013	8.300	1.439	1.439	0.000	0.000	0.000	0.000
131	E	1131	LEU	0	0.014	-0.004	10.356	2.002	2.002	0.000	0.000	0.000	0.000
132	E	1132	HIS	0	0.046	0.045	10.884	-0.129	-0.129	0.000	0.000	0.000	0.000
133	E	1133	GLN	0	0.128	0.039	11.092	3.109	3.109	0.000	0.000	0.000	0.000
134	E	1134	ALA	0	-0.006	0.009	13.574	1.351	1.351	0.000	0.000	0.000	0.000
135	E	1135	ALA	0	0.051	-0.002	16.334	1.054	1.054	0.000	0.000	0.000	0.000
136	E	1136	ALA	0	-0.062	0.003	14.668	0.798	0.798	0.000	0.000	0.000	0.000
137	E	1137	ASN	0	-0.074	-0.021	16.281	1.400	1.400	0.000	0.000	0.000	0.000
138	E	1138	ARG	1	0.973	0.978	19.432	14.043	14.043	0.000	0.000	0.000	0.000
139	E	1139	ASP	-1	-0.799	-0.868	19.847	-13.513	-13.513	0.000	0.000	0.000	0.000
140	E	1140	PHE	0	0.010	-0.014	20.878	-0.424	-0.424	0.000	0.000	0.000	0.000
141	E	1141	GLY	0	0.046	0.004	21.653	-0.382	-0.382	0.000	0.000	0.000	0.000
142	E	1142	MET	0	-0.057	0.025	16.897	-0.338	-0.338	0.000	0.000	0.000	0.000
143	E	1143	MET	0	0.034	0.032	17.367	-0.934	-0.934	0.000	0.000	0.000	0.000
144	E	1144	VAL	0	-0.016	-0.002	18.379	-0.154	-0.154	0.000	0.000	0.000	0.000
145	E	1145	TYR	0	-0.057	-0.017	18.353	0.596	0.596	0.000	0.000	0.000	0.000
146	E	1146	MET	0	0.043	0.009	12.667	-0.291	-0.291	0.000	0.000	0.000	0.000
147	E	1147	LEU	0	-0.011	0.010	16.371	-0.670	-0.670	0.000	0.000	0.000	0.000
148	E	1148	ASN	0	-0.053	-0.052	18.125	1.214	1.214	0.000	0.000	0.000	0.000
149	E	1149	SER	0	-0.005	0.027	14.790	-0.047	-0.047	0.000	0.000	0.000	0.000
150	E	1150	THR	0	0.025	-0.017	16.376	-0.302	-0.302	0.000	0.000	0.000	0.000
151	E	1151	LYS	1	0.868	0.903	7.702	32.923	32.923	0.000	0.000	0.000	0.000
152	E	1152	LEU	0	0.018	0.032	11.017	-1.077	-1.077	0.000	0.000	0.000	0.000
153	E	1153	LYS	1	0.903	0.940	13.062	14.869	14.869	0.000	0.000	0.000	0.000
154	E	1154	GLY	0	0.008	0.020	14.025	0.549	0.549	0.000	0.000	0.000	0.000
155	E	1155	ASP	-1	-0.945	-0.968	8.764	-31.614	-31.614	0.000	0.000	0.000	0.000
156	E	1156	ILE	0	-0.044	-0.025	12.100	-0.562	-0.562	0.000	0.000	0.000	0.000
157	E	1157	GLU	-1	-0.881	-0.958	15.072	-16.113	-16.113	0.000	0.000	0.000	0.000
158	E	1158	GLU	-1	-0.870	-0.929	8.583	-31.768	-31.768	0.000	0.000	0.000	0.000
159	E	1159	LEU	0	-0.042	-0.022	12.336	0.804	0.804	0.000	0.000	0.000	0.000
160	E	1160	ASP	-1	-0.764	-0.881	10.188	-24.607	-24.607	0.000	0.000	0.000	0.000
161	E	1161	ARG	1	0.946	0.990	9.830	25.642	25.642	0.000	0.000	0.000	0.000
162	E	1162	ASN	0	-0.073	-0.044	11.311	1.440	1.440	0.000	0.000	0.000	0.000
163	E	1163	GLY	0	0.034	0.011	13.752	1.359	1.359	0.000	0.000	0.000	0.000
164	E	1164	MET	0	-0.046	-0.015	14.652	1.772	1.772	0.000	0.000	0.000	0.000
165	E	1165	THR	0	0.040	-0.013	14.371	-1.261	-1.261	0.000	0.000	0.000	0.000
166	E	1166	ALA	0	0.062	0.030	16.050	0.148	0.148	0.000	0.000	0.000	0.000
167	E	1167	LEU	0	0.071	0.027	17.083	0.299	0.299	0.000	0.000	0.000	0.000
168	E	1168	MET	0	-0.055	0.002	18.619	0.320	0.320	0.000	0.000	0.000	0.000
169	E	1169	ILE	0	0.021	0.022	14.323	0.197	0.197	0.000	0.000	0.000	0.000
170	E	1170	VAL	0	-0.057	-0.026	19.067	0.601	0.601	0.000	0.000	0.000	0.000
171	E	1171	ALA	0	-0.074	-0.039	21.797	0.485	0.485	0.000	0.000	0.000	0.000
172	E	1172	HIS	0	-0.007	0.006	21.450	0.574	0.574	0.000	0.000	0.000	0.000
173	E	1173	ASN	0	-0.065	-0.022	21.854	-0.119	-0.119	0.000	0.000	0.000	0.000
174	E	1174	GLU	-1	-0.758	-0.886	24.438	-9.974	-9.974	0.000	0.000	0.000	0.000
175	E	1175	GLY	0	-0.042	-0.015	26.957	-0.337	-0.337	0.000	0.000	0.000	0.000
176	E	1176	ARG	1	0.885	0.912	29.241	10.386	10.386	0.000	0.000	0.000	0.000
177	E	1177	ASP	-1	-0.817	-0.897	26.408	-11.079	-11.079	0.000	0.000	0.000	0.000
178	E	1178	GLN	0	0.076	0.032	24.472	-0.428	-0.428	0.000	0.000	0.000	0.000
179	E	1179	VAL	0	-0.008	-0.005	26.108	-0.256	-0.256	0.000	0.000	0.000	0.000
180	E	1180	ALA	0	-0.006	-0.018	27.763	0.209	0.209	0.000	0.000	0.000	0.000
181	E	1181	SER	0	-0.028	-0.019	21.751	-0.346	-0.346	0.000	0.000	0.000	0.000
182	E	1182	ALA	0	-0.044	-0.025	22.922	-0.529	-0.529	0.000	0.000	0.000	0.000
183	E	1183	LYS	1	0.976	0.990	24.531	9.634	9.634	0.000	0.000	0.000	0.000
184	E	1184	LEU	0	-0.038	-0.001	21.247	-0.041	-0.041	0.000	0.000	0.000	0.000
185	E	1185	LEU	0	0.033	0.018	18.329	-0.201	-0.201	0.000	0.000	0.000	0.000
186	E	1186	VAL	0	-0.014	-0.001	21.683	-0.311	-0.311	0.000	0.000	0.000	0.000
187	E	1187	GLU	-1	-0.958	-0.964	24.412	-11.266	-11.266	0.000	0.000	0.000	0.000
188	E	1188	LYS	1	0.771	0.879	20.325	13.637	13.637	0.000	0.000	0.000	0.000
189	E	1189	GLY	0	-0.022	-0.024	21.310	-0.075	-0.075	0.000	0.000	0.000	0.000
190	E	1190	ALA	0	-0.022	0.005	19.998	-0.684	-0.684	0.000	0.000	0.000	0.000
191	E	1191	LYS	1	0.934	0.966	21.321	14.397	14.397	0.000	0.000	0.000	0.000
192	E	1192	VAL	0	0.038	0.015	22.923	-0.433	-0.433	0.000	0.000	0.000	0.000
193	E	1193	ASP	-1	-0.829	-0.908	24.898	-11.346	-11.346	0.000	0.000	0.000	0.000
194	E	1194	TYR	0	-0.036	-0.014	16.301	0.354	0.354	0.000	0.000	0.000	0.000
195	E	1195	ASP	-1	-0.738	-0.895	22.234	-13.591	-13.591	0.000	0.000	0.000	0.000
196	E	1196	GLY	0	0.060	0.047	18.244	-0.169	-0.169	0.000	0.000	0.000	0.000
197	E	1197	ALA	0	0.060	0.026	17.931	-0.615	-0.615	0.000	0.000	0.000	0.000
198	E	1198	ALA	0	-0.096	-0.033	15.229	0.017	0.017	0.000	0.000	0.000	0.000
199	E	1199	ARG	1	0.769	0.826	9.875	24.575	24.575	0.000	0.000	0.000	0.000
200	E	1200	LYS	1	0.850	0.932	16.144	13.468	13.468	0.000	0.000	0.000	0.000
201	E	1201	ASP	-1	-0.930	-0.926	13.807	-18.163	-18.163	0.000	0.000	0.000	0.000
202	E	1202	SER	0	-0.001	-0.024	14.056	-0.382	-0.382	0.000	0.000	0.000	0.000
203	E	1203	GLU	-1	-0.789	-0.856	10.098	-28.026	-28.026	0.000	0.000	0.000	0.000
204	E	1204	LYS	1	1.010	1.018	14.698	14.991	14.991	0.000	0.000	0.000	0.000
205	E	1205	TYR	0	-0.072	-0.044	11.057	0.809	0.809	0.000	0.000	0.000	0.000
206	E	1206	LYN	0	0.031	0.013	17.574	0.357	0.357	0.000	0.000	0.000	0.000
207	E	1207	GLY	0	0.004	0.003	20.469	0.216	0.216	0.000	0.000	0.000	0.000
208	E	1208	ARG	1	0.887	0.928	23.253	12.853	12.853	0.000	0.000	0.000	0.000
209	E	1209	THR	0	0.034	0.003	23.410	-0.624	-0.624	0.000	0.000	0.000	0.000
210	E	1210	ALA	0	0.038	0.010	23.046	0.539	0.539	0.000	0.000	0.000	0.000
211	E	1211	LEU	0	0.056	0.039	24.431	0.164	0.164	0.000	0.000	0.000	0.000
212	E	1212	HIS	0	-0.026	-0.024	25.935	-0.123	-0.123	0.000	0.000	0.000	0.000
213	E	1213	TYR	0	0.057	0.012	20.412	0.410	0.410	0.000	0.000	0.000	0.000
214	E	1214	ALA	0	-0.031	0.000	25.616	0.172	0.172	0.000	0.000	0.000	0.000
215	E	1215	ALA	0	-0.003	-0.008	28.084	0.258	0.258	0.000	0.000	0.000	0.000
216	E	1216	GLN	0	-0.053	-0.039	24.886	0.245	0.245	0.000	0.000	0.000	0.000
217	E	1217	VAL	0	0.004	-0.019	28.875	-0.069	-0.069	0.000	0.000	0.000	0.000
218	E	1218	SER	0	0.025	0.008	29.939	-0.089	-0.089	0.000	0.000	0.000	0.000
219	E	1219	ASN	0	0.140	0.080	27.671	-0.391	-0.391	0.000	0.000	0.000	0.000
220	E	1220	MET	0	-0.020	0.005	30.708	-0.158	-0.158	0.000	0.000	0.000	0.000
221	E	1221	PRO	0	0.010	0.001	31.428	0.081	0.081	0.000	0.000	0.000	0.000
222	E	1222	ILE	0	0.001	0.004	26.804	0.039	0.039	0.000	0.000	0.000	0.000
223	E	1223	VAL	0	0.041	0.035	30.325	0.040	0.040	0.000	0.000	0.000	0.000
224	E	1224	LYS	1	0.916	0.965	32.121	8.507	8.507	0.000	0.000	0.000	0.000
225	E	1225	TYR	0	-0.065	-0.065	27.713	0.162	0.162	0.000	0.000	0.000	0.000
226	E	1226	LEU	0	-0.002	-0.008	26.896	-0.011	-0.011	0.000	0.000	0.000	0.000
227	E	1227	VAL	0	-0.017	-0.011	30.976	0.068	0.068	0.000	0.000	0.000	0.000
228	E	1228	GLY	0	-0.019	0.004	34.255	0.281	0.281	0.000	0.000	0.000	0.000
229	E	1229	GLU	-1	-0.942	-0.924	29.730	-10.378	-10.378	0.000	0.000	0.000	0.000
230	E	1230	LYS	1	0.890	0.903	32.967	9.165	9.165	0.000	0.000	0.000	0.000
231	E	1231	GLY	0	0.006	0.025	31.522	-0.318	-0.318	0.000	0.000	0.000	0.000
232	E	1232	SER	0	0.003	-0.027	28.953	0.176	0.176	0.000	0.000	0.000	0.000
233	E	1233	ASN	0	-0.057	0.000	30.646	0.449	0.449	0.000	0.000	0.000	0.000
234	E	1234	LYS	1	0.836	0.913	32.788	8.255	8.255	0.000	0.000	0.000	0.000
235	E	1235	ASP	-1	-0.772	-0.900	34.500	-8.617	-8.617	0.000	0.000	0.000	0.000
236	E	1236	LYS	1	0.798	0.923	25.970	12.106	12.106	0.000	0.000	0.000	0.000
237	E	1237	GLN	0	-0.001	-0.008	30.904	0.043	0.043	0.000	0.000	0.000	0.000
238	E	1238	ASP	-1	-0.829	-0.896	26.004	-11.944	-11.944	0.000	0.000	0.000	0.000
239	E	1239	GLU	-1	-0.942	-0.973	22.826	-13.535	-13.535	0.000	0.000	0.000	0.000
240	E	1240	ASP	-1	-0.832	-0.902	26.852	-10.617	-10.617	0.000	0.000	0.000	0.000
241	E	1241	GLY	0	-0.019	-0.021	29.686	0.393	0.393	0.000	0.000	0.000	0.000
242	E	1242	LYS	1	0.851	0.920	30.480	10.542	10.542	0.000	0.000	0.000	0.000
243	E	1243	THR	0	0.082	0.056	31.145	-0.312	-0.312	0.000	0.000	0.000	0.000
244	E	1244	PRO	0	-0.021	-0.012	30.147	0.072	0.072	0.000	0.000	0.000	0.000
245	E	1245	ILE	0	0.029	0.019	32.000	0.001	0.001	0.000	0.000	0.000	0.000
246	E	1246	MET	0	-0.015	0.017	34.297	0.146	0.146	0.000	0.000	0.000	0.000
247	E	1247	LEU	0	0.011	0.024	27.827	-0.026	-0.026	0.000	0.000	0.000	0.000
248	E	1248	ALA	0	-0.023	-0.019	32.038	0.106	0.106	0.000	0.000	0.000	0.000
249	E	1249	ALA	0	-0.051	-0.040	33.897	0.128	0.128	0.000	0.000	0.000	0.000
250	E	1250	GLN	0	-0.058	-0.027	30.590	0.286	0.286	0.000	0.000	0.000	0.000
251	E	1251	GLU	-1	-0.910	-0.959	30.537	-10.341	-10.341	0.000	0.000	0.000	0.000
252	E	1252	GLY	0	0.054	0.022	33.775	0.136	0.136	0.000	0.000	0.000	0.000
253	E	1253	ARG	1	0.787	0.887	33.990	8.841	8.841	0.000	0.000	0.000	0.000
254	E	1254	ILE	0	0.054	0.015	36.738	-0.012	-0.012	0.000	0.000	0.000	0.000
255	E	1255	GLU	-1	-0.900	-0.934	37.565	-8.447	-8.447	0.000	0.000	0.000	0.000
256	E	1256	VAL	0	0.018	-0.015	33.813	0.085	0.085	0.000	0.000	0.000	0.000
257	E	1257	VAL	0	-0.013	0.003	36.945	0.045	0.045	0.000	0.000	0.000	0.000
258	E	1258	MET	0	0.019	0.007	39.100	0.115	0.115	0.000	0.000	0.000	0.000
259	E	1259	TYR	0	-0.045	-0.007	36.137	0.180	0.180	0.000	0.000	0.000	0.000
260	E	1260	LEU	0	0.041	0.012	34.305	0.054	0.054	0.000	0.000	0.000	0.000
261	E	1261	ILE	0	0.012	0.006	38.668	0.080	0.080	0.000	0.000	0.000	0.000
262	E	1262	GLN	0	-0.004	0.001	42.053	-0.049	-0.049	0.000	0.000	0.000	0.000
263	E	1263	GLN	0	-0.053	-0.038	38.965	0.205	0.205	0.000	0.000	0.000	0.000
264	E	1264	GLY	0	-0.019	0.000	41.244	-0.044	-0.044	0.000	0.000	0.000	0.000
265	E	1265	ALA	0	-0.122	-0.074	37.719	-0.094	-0.094	0.000	0.000	0.000	0.000
266	E	1266	SER	0	-0.036	-0.027	39.444	0.095	0.095	0.000	0.000	0.000	0.000
267	E	1267	VAL	0	-0.025	-0.025	39.566	-0.173	-0.173	0.000	0.000	0.000	0.000
268	E	1268	GLU	-1	-0.948	-0.958	41.765	-7.403	-7.403	0.000	0.000	0.000	0.000
269	E	1269	ALA	0	-0.021	-0.009	38.221	0.011	0.011	0.000	0.000	0.000	0.000
270	E	1270	VAL	0	0.013	0.010	38.917	-0.017	-0.017	0.000	0.000	0.000	0.000
271	E	1271	ASP	-1	-0.846	-0.955	34.018	-9.199	-9.199	0.000	0.000	0.000	0.000
272	E	1272	ALA	0	-0.014	0.012	32.595	0.095	0.095	0.000	0.000	0.000	0.000
273	E	1273	THR	0	-0.067	-0.032	34.746	0.077	0.077	0.000	0.000	0.000	0.000
274	E	1274	ASP	-1	-0.933	-0.962	37.377	-7.472	-7.472	0.000	0.000	0.000	0.000
275	E	1275	HIS	0	-0.048	-0.017	37.976	0.266	0.266	0.000	0.000	0.000	0.000
276	E	1276	THR	0	0.088	0.003	39.019	-0.120	-0.120	0.000	0.000	0.000	0.000
277	E	1277	ALA	0	0.034	0.009	38.310	0.121	0.121	0.000	0.000	0.000	0.000
278	E	1278	ARG	1	0.928	0.968	39.300	6.888	6.888	0.000	0.000	0.000	0.000
279	E	1279	GLN	0	0.030	0.007	41.740	0.055	0.055	0.000	0.000	0.000	0.000
280	E	1280	LEU	0	0.017	0.024	35.590	0.031	0.031	0.000	0.000	0.000	0.000
281	E	1281	ALA	0	0.052	0.021	39.077	0.013	0.013	0.000	0.000	0.000	0.000
282	E	1282	GLN	0	-0.052	-0.060	40.196	0.045	0.045	0.000	0.000	0.000	0.000
283	E	1283	ALA	0	-0.020	0.014	39.728	0.100	0.100	0.000	0.000	0.000	0.000
284	E	1284	ASN	0	-0.102	-0.040	35.229	0.061	0.061	0.000	0.000	0.000	0.000
285	E	1285	ASN	0	-0.077	-0.043	39.703	0.181	0.181	0.000	0.000	0.000	0.000
286	E	1286	HIS	0	0.057	0.039	37.505	0.125	0.125	0.000	0.000	0.000	0.000
287	E	1287	HIS	0	0.043	0.005	42.367	-0.024	-0.024	0.000	0.000	0.000	0.000
288	E	1288	ASN	0	0.002	0.002	43.754	-0.003	-0.003	0.000	0.000	0.000	0.000
289	E	1289	ILE	0	-0.001	0.006	39.213	0.076	0.076	0.000	0.000	0.000	0.000
290	E	1290	VAL	0	-0.013	0.017	43.542	0.050	0.050	0.000	0.000	0.000	0.000
291	E	1291	ASP	-1	-0.804	-0.894	45.603	-6.397	-6.397	0.000	0.000	0.000	0.000
292	E	1292	ILE	0	-0.045	-0.028	44.617	0.110	0.110	0.000	0.000	0.000	0.000
293	E	1293	PHE	0	-0.033	-0.027	40.339	-0.003	-0.003	0.000	0.000	0.000	0.000
294	E	1294	ASP	-1	-0.869	-0.921	46.590	-6.571	-6.571	0.000	0.000	0.000	0.000
295	E	1295	ARG	1	0.765	0.878	49.611	6.404	6.404	0.000	0.000	0.000	0.000
296	E	1296	CYS	0	-0.073	-0.014	47.797	0.032	0.032	0.000	0.000	0.000	0.000
297	E	1297	ARG	1	0.986	0.997	47.629	6.735	6.735	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:933:ARG)