FMO DATABASE

FMODB ID: N3G5Q

Calculation Name: 5RHD-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 1-[4-(methylsulfonyl)phenyl]piperazine

ligand 3-letter code: US7

PDB ID: 5RHD

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge	US7=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4427234.907875
FMO2-HF: Nuclear repulsion	4303038.171778
FMO2-HF: Total energy	-124196.736098
FMO2-MP2: Total energy	-124545.274893

3D Structure

Snapshot

Ligand structure

US7

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.
-229.869	-221.018	64.532	-26.040	-47.344	0.157

Interactive mode: IFIE and PIEDA for fragment #331(A:408:US7 )

Summations of interaction energy for fragment #331(A:408:US7 )

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.
-229.869	-221.018	64.532	-26.04	-47.344	-0.157

Interaction energy analysis for fragmet #331(A:408:US7 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.843 / q_NPA : 0.923

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].
1	A	1	SER	0	-0.005	0.002	39.536	0.090	0.090	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.039	-0.015	36.709	-0.087	-0.087	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.006	-0.009	30.199	-0.047	-0.047	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.950	0.964	28.938	8.664	8.664	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.888	0.956	22.997	10.116	10.116	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.031	-0.008	26.258	-0.088	-0.088	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.036	0.022	22.674	-0.102	-0.102	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.000	-0.011	23.778	0.383	0.383	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.019	0.001	24.653	-0.338	-0.338	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.004	-0.032	22.003	-0.043	-0.043	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.040	0.032	23.257	-0.419	-0.419	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.860	0.925	24.655	10.017	10.017	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.036	0.024	18.971	-0.248	-0.248	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.847	-0.910	20.055	-13.190	-13.190	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.085	-0.037	20.463	-0.422	-0.422	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.019	-0.010	19.389	0.267	0.267	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.053	0.020	14.035	-0.594	-0.594	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.005	0.000	13.723	0.690	0.690	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.013	-0.011	11.277	-1.625	-1.625	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.011	-0.012	8.786	1.439	1.439	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.006	-0.010	7.605	-2.603	-2.603	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.029	0.000	6.371	4.428	4.428	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.001	0.003	5.837	-6.447	-6.447	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.008	-0.018	5.876	0.023	0.023	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.015	0.031	1.855	-24.815	-28.999	13.058	-3.868	-5.007	-0.028
26	A	26	THR	0	0.029	0.017	3.845	5.850	6.237	0.001	-0.197	-0.191	-0.001
27	A	27	LEU	0	-0.046	-0.014	3.538	-3.181	-2.859	0.010	-0.044	-0.288	0.000
28	A	28	ASN	0	-0.051	-0.030	6.850	4.937	4.937	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.026	0.009	9.585	-2.024	-2.024	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.001	-0.002	12.002	1.311	1.311	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.023	-0.022	15.379	-0.102	-0.102	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.000	0.003	18.047	0.728	0.728	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.785	-0.883	21.021	-12.330	-12.330	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.900	-0.937	22.013	-13.156	-13.156	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.003	0.002	17.138	-0.495	-0.495	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.008	-0.004	13.058	0.113	0.113	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.014	0.010	13.477	-0.821	-0.821	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.017	-0.002	7.944	0.137	0.137	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.037	0.028	5.596	1.295	1.295	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.869	0.905	6.347	23.844	23.844	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.046	-0.044	2.540	-20.316	-16.087	3.764	-1.975	-6.018	-0.021
42	A	42	VAL	0	0.015	-0.001	2.127	-27.795	-27.178	5.610	-2.763	-3.464	-0.036
43	A	43	ILE	0	-0.039	-0.029	3.532	-2.436	-2.288	-0.001	0.068	-0.215	0.000
44	A	44	CYS	0	-0.066	-0.011	2.422	9.271	10.808	0.535	-0.657	-1.416	-0.003
45	A	45	THR	0	0.017	-0.010	1.790	-40.876	-42.032	10.669	-5.387	-4.127	-0.068
46	A	46	SER	0	0.001	-0.049	2.206	-12.988	-10.037	2.859	-2.593	-3.216	-0.014
47	A	47	GLU	-1	-0.938	-0.950	3.073	-23.484	-24.659	0.050	1.465	-0.340	-0.001
48	A	48	ASP	-1	-0.774	-0.866	5.247	-40.439	-40.439	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.008	0.002	2.530	-3.030	-1.286	8.483	-2.286	-7.942	0.012
50	A	50	LEU	0	0.001	0.022	5.113	4.393	4.554	0.000	-0.009	-0.152	0.000
51	A	51	ASN	0	-0.079	-0.059	7.626	4.528	4.528	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.019	0.040	6.558	1.644	1.644	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.011	-0.010	8.837	1.722	1.722	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.017	-0.044	5.763	-2.377	-2.377	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.853	-0.937	10.548	-19.730	-19.730	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.888	-0.932	13.662	-18.973	-18.973	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.061	-0.044	7.398	0.273	0.273	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.001	-0.011	10.776	-0.724	-0.724	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.019	0.022	12.389	1.025	1.025	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.859	0.938	12.663	20.104	20.104	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.867	0.962	7.676	35.409	35.409	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.026	0.009	13.589	1.946	1.946	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.021	0.008	14.889	-1.810	-1.810	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.048	0.044	15.772	-0.385	-0.385	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.034	-0.018	11.938	0.352	0.352	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.000	0.005	8.924	-2.839	-2.839	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.004	0.002	11.379	2.194	2.194	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.032	0.030	12.218	-1.757	-1.757	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.031	-0.015	14.534	1.184	1.184	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.063	0.032	16.146	-0.687	-0.687	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.014	0.011	18.816	0.918	0.918	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.011	-0.014	19.166	-1.265	-1.265	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.010	-0.002	21.050	0.368	0.368	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.024	0.023	16.189	-1.461	-1.461	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.012	0.012	17.989	0.843	0.843	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.909	0.963	18.566	12.310	12.310	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.011	0.006	15.047	0.344	0.344	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.052	-0.044	18.428	0.328	0.328	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.015	-0.009	18.898	0.719	0.719	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.040	-0.022	13.722	-1.345	-1.345	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.013	0.006	15.197	0.939	0.939	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.016	0.024	12.223	-2.325	-2.325	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.029	0.032	14.144	1.478	1.478	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.030	-0.020	14.457	-0.549	-0.549	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.036	-0.002	9.468	-1.006	-1.006	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.018	9.447	-3.011	-3.011	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.021	-0.012	8.193	0.920	0.920	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.888	0.946	11.558	16.436	16.436	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.012	-0.021	11.009	0.383	0.383	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.879	0.952	15.277	13.694	13.694	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.015	-0.004	17.589	-0.345	-0.345	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.898	-0.963	20.216	-12.560	-12.560	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.035	-0.013	22.857	0.805	0.805	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.026	-0.001	22.891	-0.580	-0.580	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.035	-0.032	21.378	0.717	0.717	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.006	0.007	23.849	0.382	0.382	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.887	0.949	23.872	12.921	12.921	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.002	0.008	23.954	-0.446	-0.446	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.032	-0.001	24.024	0.550	0.550	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.886	0.912	26.578	8.883	8.883	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.061	-0.052	22.467	-0.268	-0.268	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.968	0.979	24.777	10.215	10.215	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.015	0.016	19.183	-0.379	-0.379	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.006	-0.012	21.178	0.493	0.493	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.839	0.903	16.120	13.878	13.878	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.044	-0.021	17.808	0.589	0.589	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.051	0.015	20.207	-0.362	-0.362	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.020	0.010	19.520	-0.106	-0.106	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.027	-0.001	20.484	0.435	0.435	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.054	-0.016	21.773	0.348	0.348	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.013	-0.029	20.497	-0.431	-0.431	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.020	0.000	14.708	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.024	0.013	19.756	0.157	0.157	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.003	0.002	13.649	-0.465	-0.465	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.017	16.449	0.506	0.506	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.037	0.035	13.640	-1.167	-1.167	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.038	-0.004	12.996	1.399	1.399	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.052	0.026	10.577	-1.914	-1.914	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.009	-0.008	10.582	-0.595	-0.595	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.053	0.026	12.015	1.235	1.235	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.071	-0.023	13.830	1.850	1.850	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.003	-0.022	15.781	-0.597	-0.597	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.070	-0.034	16.269	0.406	0.406	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	0.002	18.032	0.765	0.765	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.004	18.167	-0.624	-0.624	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.012	0.008	13.162	0.557	0.557	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.017	0.013	19.303	-0.627	-0.627	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.022	0.003	15.918	-0.185	-0.185	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.035	0.015	17.809	0.350	0.350	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.030	0.023	13.990	-0.489	-0.489	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.710	0.808	15.571	11.669	11.669	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.031	0.007	17.549	-0.310	-0.310	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.045	0.005	15.029	-0.246	-0.246	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.026	-0.031	14.452	-0.571	-0.571	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.010	-0.004	10.685	-0.757	-0.757	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.002	-0.009	10.978	0.533	0.533	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.883	0.943	11.318	11.367	11.367	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.019	0.005	11.505	0.337	0.337	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.024	-0.022	11.883	0.460	0.460	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.043	-0.026	8.154	-0.424	-0.424	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.076	0.050	7.778	0.104	0.104	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.030	0.013	5.256	-3.622	-3.444	0.000	-0.008	-0.169	0.000
143	A	143	GLY	0	0.040	0.013	6.163	1.688	1.688	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.023	-0.018	7.371	0.925	0.925	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.033	-0.001	4.177	-1.094	-0.531	0.050	-0.142	-0.471	0.000
146	A	146	GLY	0	0.067	0.019	6.693	-0.561	-0.561	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.039	-0.014	9.475	2.593	2.593	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.025	-0.022	11.601	-0.203	-0.203	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.010	-0.016	14.330	0.657	0.657	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.026	-0.032	16.475	0.010	0.010	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.021	-0.007	20.104	0.527	0.527	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.070	-0.029	23.680	-0.228	-0.228	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.928	-0.951	26.768	-8.841	-8.841	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.059	0.025	30.165	0.023	0.023	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.872	-0.923	30.966	-9.312	-9.312	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.013	0.000	27.645	-0.288	-0.288	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.005	0.001	22.530	0.072	0.072	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.010	-0.001	23.691	-0.104	-0.104	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.060	0.022	18.362	-0.129	-0.129	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.008	0.015	17.571	0.222	0.222	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.013	0.025	9.098	0.019	0.019	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.032	0.040	9.888	-0.664	-0.664	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.025	0.010	6.193	-0.239	-0.239	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.019	-0.006	5.240	-6.595	-6.595	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.007	0.000	2.466	-15.454	-11.934	4.497	-2.470	-5.549	0.011
166	A	166	GLU	-1	-0.838	-0.908	1.814	-21.620	-27.530	12.190	-2.797	-3.482	0.019
167	A	167	LEU	0	-0.032	-0.013	3.023	-5.833	-3.536	0.363	-1.101	-1.559	-0.012
168	A	168	PRO	0	-0.001	-0.015	4.603	0.389	0.478	0.000	-0.002	-0.086	0.000
169	A	169	THR	0	-0.036	-0.025	6.090	0.506	0.506	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.034	0.031	7.514	0.666	0.666	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.039	0.000	8.660	0.295	0.295	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.030	-0.033	6.337	-0.255	-0.255	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.032	0.012	6.442	0.430	0.430	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.031	0.003	6.951	-1.680	-1.680	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.005	9.366	0.329	0.329	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.718	-0.836	12.104	-15.445	-15.445	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.033	-0.036	14.550	-1.267	-1.267	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.963	-0.965	16.528	-13.614	-13.614	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.013	-0.008	13.313	-0.282	-0.282	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.008	-0.012	13.448	-1.054	-1.054	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.042	-0.001	6.832	-0.120	-0.120	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.058	-0.011	12.452	1.511	1.511	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.045	0.006	12.504	-0.451	-0.451	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.038	-0.020	13.295	-0.284	-0.284	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.032	-0.003	8.317	-0.407	-0.407	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.039	0.026	8.164	-0.128	-0.128	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.712	-0.787	5.939	-30.744	-30.744	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.889	0.949	5.928	20.679	20.679	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.014	-0.006	2.574	-8.172	-5.726	2.384	-1.321	-3.509	-0.015
190	A	190	THR	0	0.001	-0.017	3.627	1.990	2.077	0.010	0.047	-0.143	0.000
191	A	191	ALA	0	-0.016	-0.005	6.113	-0.094	-0.094	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.016	0.018	5.761	2.077	2.077	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.002	0.001	8.326	-0.043	-0.043	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.018	0.009	11.054	0.130	0.130	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.025	0.012	12.818	0.361	0.361	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.006	-0.011	16.437	-0.240	-0.240	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.818	-0.879	17.038	-11.613	-11.613	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.026	-0.043	18.952	0.112	0.112	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.014	-0.009	21.805	-0.223	-0.223	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.029	-0.006	20.959	0.208	0.208	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.008	-0.032	25.154	0.100	0.100	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.007	27.983	0.172	0.172	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.006	0.005	24.333	0.332	0.332	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.010	0.026	27.584	0.119	0.119	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	-0.006	29.711	0.192	0.192	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.019	30.648	0.172	0.172	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.007	0.001	29.795	0.162	0.162	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.007	31.873	0.140	0.140	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.008	-0.033	34.946	0.139	0.139	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	0.015	33.699	0.139	0.139	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.009	35.179	0.110	0.110	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.028	-0.008	36.777	0.167	0.167	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.052	-0.023	37.842	0.144	0.144	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.050	-0.040	37.015	0.119	0.119	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.001	0.010	39.768	0.028	0.028	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.877	-0.933	37.534	-6.911	-6.911	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.981	0.963	39.866	6.076	6.076	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.041	-0.024	36.914	0.154	0.154	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.012	0.001	37.963	0.085	0.085	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.017	0.011	40.674	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.017	0.014	42.253	0.164	0.164	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.912	0.944	45.019	5.394	5.394	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.039	-0.013	44.151	0.127	0.127	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.054	-0.004	44.247	-0.084	-0.084	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.031	-0.035	39.910	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.019	0.007	42.216	0.025	0.025	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.068	0.023	36.678	-0.080	-0.080	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.016	-0.010	37.852	-0.228	-0.228	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.839	-0.886	38.770	-6.463	-6.463	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.033	0.015	33.027	-0.091	-0.091	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.039	0.004	34.029	-0.256	-0.256	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.032	0.005	34.074	-0.151	-0.151	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.004	-0.003	34.843	-0.104	-0.104	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.020	0.005	31.177	-0.151	-0.151	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.018	0.006	30.073	-0.180	-0.180	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.892	0.948	29.638	7.075	7.075	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.010	-0.002	29.655	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.056	-0.016	24.546	-0.333	-0.333	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.033	0.009	25.504	-0.228	-0.228	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.867	-0.896	24.444	-9.564	-9.564	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.012	0.004	27.262	0.255	0.255	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.016	-0.007	30.219	-0.153	-0.153	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.037	-0.001	31.798	0.199	0.199	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.002	-0.029	34.365	0.059	0.059	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.863	-0.921	33.174	-7.761	-7.761	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.001	0.005	28.919	0.135	0.135	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.004	0.001	33.551	0.020	0.020	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.852	-0.912	37.134	-6.839	-6.839	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.054	-0.023	31.457	0.021	0.021	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.034	-0.017	33.213	-0.020	-0.020	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.042	0.035	36.419	0.134	0.134	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.011	-0.017	37.931	0.146	0.146	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.009	0.013	34.479	0.086	0.086	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.041	-0.024	39.156	0.159	0.159	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.031	-0.021	41.616	0.147	0.147	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.047	-0.022	39.946	0.109	0.109	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.032	-0.040	40.785	0.107	0.107	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.005	0.020	43.852	0.102	0.102	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.020	0.003	42.163	0.092	0.092	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.059	0.062	42.518	-0.155	-0.155	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.057	0.020	37.604	-0.052	-0.052	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.006	-0.009	39.465	-0.097	-0.097	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.796	-0.878	41.416	-6.021	-6.021	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.016	0.013	37.076	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.072	-0.040	36.961	-0.153	-0.153	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.023	0.019	37.918	-0.069	-0.069	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.003	-0.008	39.272	0.049	0.049	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.005	0.000	32.022	-0.053	-0.053	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.855	0.932	35.596	6.345	6.345	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.851	-0.940	37.336	-6.374	-6.374	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.006	0.007	34.879	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.064	-0.021	30.897	-0.100	-0.100	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.079	-0.040	34.351	-0.062	-0.062	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.089	-0.049	37.136	0.143	0.143	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.017	0.021	34.727	0.011	0.011	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.017	-0.015	32.311	0.189	0.189	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.063	-0.026	36.060	0.172	0.172	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.022	0.014	35.972	0.116	0.116	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.856	0.945	36.957	6.589	6.589	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.012	-0.004	33.347	-0.153	-0.153	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.020	0.006	33.631	0.191	0.191	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.036	-0.016	32.760	-0.210	-0.210	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.026	-0.002	32.066	-0.200	-0.200	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.021	-0.016	27.701	-0.142	-0.142	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.024	-0.003	29.611	0.233	0.233	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.043	-0.012	24.575	0.082	0.082	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.016	28.780	0.051	0.051	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.790	-0.869	25.389	-9.793	-9.793	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.720	-0.814	22.753	-9.954	-9.954	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.784	-0.873	18.937	-11.847	-11.847	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.034	-0.011	23.415	-0.165	-0.165	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.019	0.020	25.249	0.312	0.312	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.042	-0.008	27.784	0.124	0.124	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.015	0.010	29.053	0.168	0.168	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.707	-0.798	26.209	-9.816	-9.816	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.007	0.003	29.748	0.104	0.104	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.037	0.022	32.531	0.176	0.176	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.900	0.965	27.783	9.576	9.576	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.003	-0.019	29.720	0.228	0.228	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.064	-0.034	33.569	0.136	0.136	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.081	-0.053	36.655	0.178	0.178	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.016	0.000	36.368	0.138	0.138	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.075	-0.043	33.905	0.033	0.033	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.930	-0.956	33.379	-8.871	-8.871	0.000	0.000	0.000	0.000
305	A	510	HOH	0	-0.010	-0.030	15.402	-0.190	-0.190	0.000	0.000	0.000	0.000
306	A	527	HOH	0	-0.013	-0.021	16.531	-0.200	-0.200	0.000	0.000	0.000	0.000
307	A	548	HOH	0	0.013	-0.012	19.573	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	554	HOH	0	-0.040	-0.030	44.996	0.021	0.021	0.000	0.000	0.000	0.000
309	A	558	HOH	0	-0.023	-0.034	24.635	-0.041	-0.041	0.000	0.000	0.000	0.000
310	A	569	HOH	0	-0.046	-0.042	25.144	0.041	0.041	0.000	0.000	0.000	0.000
311	A	572	HOH	0	-0.004	0.002	16.351	0.489	0.489	0.000	0.000	0.000	0.000
312	A	577	HOH	0	-0.023	-0.046	27.491	-0.108	-0.108	0.000	0.000	0.000	0.000
313	A	583	HOH	0	-0.037	-0.042	16.276	-0.193	-0.193	0.000	0.000	0.000	0.000
314	A	586	HOH	0	-0.043	-0.041	6.333	-2.236	-2.236	0.000	0.000	0.000	0.000
315	A	590	HOH	0	-0.030	-0.025	25.939	0.123	0.123	0.000	0.000	0.000	0.000
316	A	596	HOH	0	-0.030	-0.029	39.956	0.058	0.058	0.000	0.000	0.000	0.000
317	A	597	HOH	0	-0.020	-0.020	11.437	0.846	0.846	0.000	0.000	0.000	0.000
318	A	598	HOH	0	0.004	-0.005	18.295	0.412	0.412	0.000	0.000	0.000	0.000
319	A	611	HOH	0	0.002	-0.008	21.857	0.081	0.081	0.000	0.000	0.000	0.000
320	A	613	HOH	0	-0.028	-0.033	18.656	-0.307	-0.307	0.000	0.000	0.000	0.000
321	A	624	HOH	0	-0.017	-0.026	10.836	-0.366	-0.366	0.000	0.000	0.000	0.000
322	A	630	HOH	0	-0.006	-0.047	10.330	0.658	0.658	0.000	0.000	0.000	0.000
323	A	652	HOH	0	0.001	-0.007	11.983	0.300	0.300	0.000	0.000	0.000	0.000
324	A	654	HOH	0	0.004	-0.007	13.284	-0.123	-0.123	0.000	0.000	0.000	0.000
325	A	670	HOH	0	-0.021	-0.016	45.730	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	694	HOH	0	0.034	0.019	43.278	-0.043	-0.043	0.000	0.000	0.000	0.000
327	A	695	HOH	0	0.025	0.019	21.854	0.257	0.257	0.000	0.000	0.000	0.000
328	A	699	HOH	0	0.005	-0.003	29.060	-0.045	-0.045	0.000	0.000	0.000	0.000
329	A	701	HOH	0	0.028	0.019	43.073	-0.041	-0.041	0.000	0.000	0.000	0.000
330	A	800	HOH	0	-0.022	-0.018	20.942	0.065	0.065	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #331(A:408:US7 )