FMO DATABASE

FMODB ID: 8JM4Y

Calculation Name: 5RGS-A-Xray170

Preferred Name:
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Target Type:
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Ligand Name: [(2~{r})-4-(phenylmethyl)morpholin-2-yl]methanol

ligand 3-letter code: S7V

PDB ID: 5RGS

Chain ID: A

ChEMBL ID:
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UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

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	OptH
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	337
LigandCharge	S7V=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4444507.783041
FMO2-HF: Nuclear repulsion	4320270.280008
FMO2-HF: Total energy	-124237.503033
FMO2-MP2: Total energy	-124587.386864

3D Structure

Snapshot

Ligand structure

S7V

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.
-165.221	-149.038	38.333	-19.160	-35.356	0.144

Interactive mode: IFIE and PIEDA for fragment #337(A:404:S7V )

Summations of interaction energy for fragment #337(A:404:S7V )

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.
-165.221	-149.038	38.333	-19.16	-35.356	-0.144

Interaction energy analysis for fragmet #337(A:404:S7V )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.950

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	0.016	0.004	31.733	-0.015	-0.015	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.038	-0.007	29.642	0.167	0.167	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.010	-0.009	21.389	-0.086	-0.086	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.940	0.956	25.750	10.817	10.817	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.927	0.978	18.296	15.846	15.846	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.028	-0.005	23.230	0.453	0.453	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.020	0.013	23.244	-0.505	-0.505	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.003	-0.014	21.525	0.443	0.443	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.006	25.999	0.117	0.117	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.020	-0.017	27.541	-0.153	-0.153	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.024	0.032	28.839	0.058	0.058	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.926	0.955	30.093	9.167	9.167	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.054	0.041	25.686	0.119	0.119	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.792	-0.887	28.971	-9.016	-9.016	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.066	-0.017	31.299	0.176	0.176	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.048	-0.024	29.499	0.201	0.201	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.047	0.020	26.635	-0.192	-0.192	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.023	-0.012	30.724	0.352	0.352	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.014	0.004	31.030	-0.416	-0.416	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.017	30.414	0.246	0.246	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.020	0.020	31.819	-0.201	-0.201	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.005	0.022	32.523	0.199	0.199	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.029	-0.011	33.929	-0.095	-0.095	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.007	-0.015	34.999	0.090	0.090	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.002	0.026	28.790	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.002	-0.013	31.668	0.148	0.148	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.068	-0.037	25.455	-0.273	-0.273	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.064	-0.034	26.088	0.640	0.640	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.025	0.009	26.989	-0.250	-0.250	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.001	-0.002	24.846	0.088	0.088	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.017	-0.016	28.242	0.073	0.073	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.020	-0.006	27.179	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.799	-0.892	31.655	-8.580	-8.580	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.903	-0.943	34.951	-7.805	-7.805	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.002	0.003	30.235	0.064	0.064	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.007	-0.008	30.467	-0.112	-0.112	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.008	0.006	25.449	-0.080	-0.080	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	-0.003	25.605	0.095	0.095	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.042	0.033	22.220	-0.069	-0.069	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.839	0.888	21.269	12.179	12.179	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.056	-0.037	21.640	0.731	0.731	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.008	0.005	25.390	0.239	0.239	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.058	-0.045	28.354	0.343	0.343	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.101	-0.037	26.038	0.216	0.216	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.046	0.037	29.373	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.022	-0.031	27.748	-0.230	-0.230	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.860	-0.949	27.976	-8.951	-8.951	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.809	-0.902	29.119	-9.090	-9.090	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.025	-0.003	22.295	-0.210	-0.210	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.000	0.025	23.923	-0.581	-0.581	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.093	-0.051	24.344	-0.751	-0.751	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.029	0.053	23.948	0.305	0.305	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.030	0.018	25.757	-0.294	-0.294	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.023	-0.031	22.750	0.467	0.467	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.864	-0.942	27.870	-9.058	-9.058	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.923	-0.958	30.218	-8.395	-8.395	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.077	-0.056	28.777	0.289	0.289	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.003	-0.009	29.575	0.215	0.215	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.003	0.016	32.876	0.281	0.281	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.854	0.935	35.857	7.704	7.704	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.861	0.943	33.663	8.263	8.263	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.024	0.003	36.882	0.104	0.104	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.058	0.030	37.808	-0.275	-0.275	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.038	0.055	38.581	-0.105	-0.105	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.029	-0.011	37.504	0.047	0.047	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.008	0.009	31.737	-0.151	-0.151	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.011	-0.004	36.127	0.177	0.177	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.026	0.012	34.253	-0.260	-0.260	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.021	-0.003	35.903	0.341	0.341	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.081	0.042	35.871	-0.271	-0.271	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.005	0.001	37.162	0.210	0.210	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.008	-0.007	39.153	-0.108	-0.108	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.022	-0.002	41.066	0.217	0.217	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.034	-0.026	39.854	-0.313	-0.313	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.023	0.013	36.387	0.131	0.131	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.954	0.993	40.104	6.415	6.415	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	0.012	36.464	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.069	-0.050	38.993	0.178	0.178	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.014	-0.010	37.475	0.101	0.101	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.022	-0.014	33.066	-0.155	-0.155	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.019	0.001	30.897	0.047	0.047	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.010	0.035	26.014	-0.222	-0.222	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.014	0.011	23.685	0.391	0.391	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.046	-0.020	20.104	-0.195	-0.195	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.014	0.001	19.000	0.342	0.342	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.003	0.012	21.386	0.029	0.029	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.014	-0.011	23.804	0.221	0.221	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.894	0.954	26.991	9.796	9.796	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.004	-0.013	29.610	0.267	0.267	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.932	0.982	32.969	7.445	7.445	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.009	35.660	0.169	0.169	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.898	-0.964	38.053	-6.808	-6.808	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.046	-0.011	40.197	0.178	0.178	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.030	-0.001	37.895	-0.193	-0.193	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.016	-0.031	33.414	0.419	0.419	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.021	-0.004	37.114	-0.059	-0.059	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.915	0.962	35.989	7.779	7.779	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.015	0.018	32.382	-0.323	-0.323	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.044	0.003	30.220	0.165	0.165	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.935	0.955	31.499	8.477	8.477	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.050	-0.052	27.004	-0.363	-0.363	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.949	0.968	24.093	11.126	11.126	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.015	0.022	21.936	-0.158	-0.158	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.000	-0.011	17.661	0.047	0.047	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.822	0.885	11.495	17.874	17.874	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.040	-0.016	12.503	-0.054	-0.054	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.045	0.010	9.310	-1.716	-1.716	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.006	-0.001	5.086	0.968	0.968	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.006	-0.007	7.672	-0.271	-0.271	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.036	-0.008	9.907	3.324	3.324	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.015	-0.028	12.836	-0.507	-0.507	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.014	-0.009	13.215	0.600	0.600	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.025	0.011	17.999	-0.103	-0.103	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.012	0.017	18.145	0.009	0.009	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.001	0.015	21.111	0.281	0.281	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.053	0.050	23.533	-0.049	-0.049	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.032	0.006	24.740	0.484	0.484	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.035	0.017	25.328	-0.373	-0.373	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.005	0.004	29.739	0.179	0.179	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.033	0.014	30.620	0.254	0.254	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.065	-0.027	31.724	0.176	0.176	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.015	29.390	-0.255	-0.255	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.064	-0.028	27.961	0.135	0.135	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	0.004	27.472	0.147	0.147	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.016	-0.006	24.510	-0.203	-0.203	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.002	0.004	18.253	-0.054	-0.054	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.003	0.013	18.698	0.452	0.452	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.025	0.003	14.570	0.021	0.021	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.023	0.010	11.812	0.332	0.332	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.008	0.046	8.123	-0.411	-0.411	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.729	0.836	6.694	27.229	27.229	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.004	3.538	0.125	1.360	0.200	-0.401	-1.035	0.002
133	A	133	ASN	0	-0.050	0.006	2.374	-5.735	-4.435	3.753	-1.776	-3.277	-0.015
134	A	134	PHE	0	-0.009	-0.023	3.194	4.364	4.212	0.038	0.415	-0.301	0.000
135	A	135	THR	0	-0.020	-0.015	6.434	3.214	3.214	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.019	0.003	8.788	-1.010	-1.010	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.895	0.948	9.603	25.317	25.317	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.049	0.023	13.824	0.406	0.406	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.060	-0.041	17.145	0.151	0.151	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.012	-0.021	17.127	0.397	0.397	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.054	0.044	21.742	-0.062	-0.062	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.065	0.024	24.576	-0.412	-0.412	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.043	0.019	26.332	0.258	0.258	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.032	-0.022	23.021	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.027	-0.002	21.243	-0.213	-0.213	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.058	0.016	22.310	0.478	0.478	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.033	-0.018	22.177	0.292	0.292	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.029	-0.017	20.904	-0.527	-0.527	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.016	-0.022	18.468	0.009	0.009	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.027	-0.036	19.551	0.186	0.186	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.021	0.002	18.029	-0.237	-0.237	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.031	-0.013	22.095	0.344	0.344	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.954	-0.955	25.216	-11.201	-11.201	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.075	0.030	26.903	0.372	0.372	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.892	-0.955	30.668	-8.835	-8.835	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.102	-0.040	27.963	0.108	0.108	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	-0.003	25.174	-0.336	-0.336	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.007	0.003	21.504	0.126	0.126	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.047	0.009	21.757	-0.434	-0.434	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.030	0.016	16.357	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.044	0.023	13.596	-1.004	-1.004	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.029	0.047	17.377	0.822	0.822	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.053	0.029	16.890	-0.985	-0.985	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.027	-0.012	17.442	0.881	0.881	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.012	0.022	15.730	0.885	0.885	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.873	-0.930	16.361	-14.342	-14.342	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.037	-0.013	11.034	0.347	0.347	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.021	-0.002	15.118	0.293	0.293	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.045	-0.023	11.656	0.608	0.608	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.028	0.021	14.794	-0.287	-0.287	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.042	-0.004	10.258	-0.164	-0.164	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.029	-0.010	13.020	0.241	0.241	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.043	0.012	11.970	-1.447	-1.447	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	0.001	13.103	1.302	1.302	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.037	-0.005	13.778	-0.872	-0.872	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.731	-0.849	16.042	-14.814	-14.814	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.031	-0.045	17.363	0.359	0.359	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.967	-0.972	19.987	-12.080	-12.080	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.005	0.006	19.963	0.282	0.282	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.006	-0.001	15.819	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.052	0.019	12.836	-0.243	-0.243	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.064	-0.039	9.639	-0.685	-0.685	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.030	-0.002	7.636	-0.304	-0.304	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.043	-0.024	7.131	1.368	1.368	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.024	0.003	8.068	0.873	0.873	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.026	0.011	12.524	0.592	0.592	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.718	-0.832	16.355	-12.738	-12.738	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.896	0.929	18.851	12.625	12.625	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.000	-0.002	19.293	-0.454	-0.454	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.025	-0.023	17.788	0.602	0.602	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.001	-0.008	16.823	-0.509	-0.509	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.015	0.013	13.019	-0.805	-0.805	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.004	0.002	10.593	0.104	0.104	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.036	0.020	6.759	-0.519	-0.519	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.003	3.811	0.315	0.483	0.002	-0.031	-0.140	0.000
196	A	196	THR	0	-0.005	-0.013	2.133	-1.571	-0.031	2.951	-1.127	-3.363	-0.005
197	A	197	ASP	-1	-0.820	-0.914	2.438	-40.803	-39.334	1.529	-1.163	-1.835	-0.019
198	A	198	THR	0	-0.096	-0.123	1.604	1.361	-0.423	12.996	-4.498	-6.714	-0.027
199	A	199	THR	0	0.028	0.010	4.804	5.464	5.697	0.000	-0.027	-0.205	0.000
200	A	200	ILE	0	-0.049	-0.014	5.918	-5.127	-5.127	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.004	-0.043	6.719	3.768	3.768	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.009	-0.002	9.129	2.562	2.562	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.003	-0.013	11.636	2.107	2.107	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.010	0.016	11.148	1.641	1.641	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.006	13.158	1.512	1.512	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.028	0.020	15.417	1.361	1.361	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.015	0.008	16.770	0.821	0.821	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.000	-0.003	15.739	0.828	0.828	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.019	-0.041	18.835	0.536	0.536	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.015	21.257	0.743	0.743	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.005	0.018	22.126	0.709	0.709	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.010	0.008	23.127	0.677	0.677	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.044	-0.017	24.955	0.554	0.554	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.076	-0.060	26.193	0.813	0.813	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.031	-0.011	28.543	0.264	0.264	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.809	-0.887	24.929	-11.342	-11.342	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.894	0.924	25.091	9.986	9.986	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.052	-0.027	20.826	-0.105	-0.105	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.002	0.002	20.144	0.040	0.040	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.003	0.014	21.440	-0.528	-0.528	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.013	0.019	19.191	0.740	0.740	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.917	0.945	23.263	10.312	10.312	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.043	-0.018	20.406	0.434	0.434	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.064	-0.006	19.939	-0.357	-0.357	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.044	-0.040	14.700	-0.338	-0.338	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.012	0.020	15.400	0.263	0.263	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.088	0.036	11.941	-0.690	-0.690	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	-0.013	11.099	-2.969	-2.969	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.820	-0.873	10.555	-19.991	-19.991	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.019	0.006	9.246	-1.096	-1.096	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.045	0.005	7.107	-3.363	-3.363	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.048	-0.007	5.884	-4.329	-4.329	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.008	0.002	6.882	-1.699	-1.699	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.007	-0.004	5.733	-0.649	-0.649	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.010	0.001	1.898	-8.927	-9.114	7.860	-3.162	-4.511	0.002
236	A	236	LYS	1	0.897	0.969	3.060	24.313	24.197	0.094	0.635	-0.613	-0.003
237	A	237	TYR	0	-0.012	-0.018	5.724	2.848	2.848	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.003	0.010	2.439	-0.651	0.988	2.023	-1.290	-2.372	-0.002
239	A	239	TYR	0	0.017	0.010	3.433	-0.303	0.247	0.027	0.089	-0.666	-0.001
240	A	240	GLU	-1	-0.798	-0.837	2.667	-109.538	-100.233	4.124	-5.673	-7.756	-0.062
241	A	241	PRO	0	-0.021	0.008	2.945	8.104	8.772	0.057	-0.106	-0.619	0.000
242	A	242	LEU	0	-0.025	-0.008	5.990	1.695	1.695	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.034	0.007	9.725	1.373	1.373	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.018	-0.018	12.028	0.200	0.200	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.823	-0.899	13.660	-18.177	-18.177	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.030	-0.022	9.039	0.676	0.676	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.021	-0.015	14.659	0.815	0.815	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.833	-0.911	17.074	-14.713	-14.713	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.034	-0.013	15.580	0.875	0.875	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.036	-0.018	15.230	0.544	0.544	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.045	0.036	19.524	0.607	0.607	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.018	-0.023	22.661	0.532	0.532	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.016	0.016	20.095	0.453	0.453	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.048	-0.010	22.297	0.429	0.429	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	-0.016	23.955	0.429	0.429	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.044	-0.021	27.140	0.552	0.552	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.032	-0.040	25.035	0.271	0.271	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.011	0.023	27.588	0.210	0.210	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.004	0.008	22.062	0.017	0.017	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.064	0.049	22.760	-0.451	-0.451	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.059	0.020	16.975	-0.347	-0.347	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.031	-0.024	15.952	-0.854	-0.854	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.793	-0.874	17.859	-13.509	-13.509	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.011	0.020	17.438	-0.095	-0.095	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.060	-0.032	14.100	-1.051	-1.051	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.010	0.015	14.507	-0.922	-0.922	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.012	-0.009	16.965	0.354	0.354	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.013	0.012	10.923	0.119	0.119	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.898	0.934	12.549	17.025	17.025	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.916	-0.968	13.594	-15.067	-15.067	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.034	-0.002	15.295	0.381	0.381	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.055	-0.014	8.967	0.017	0.017	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.089	-0.040	12.789	-0.752	-0.752	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.038	-0.020	14.857	0.515	0.515	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.020	0.018	16.490	0.628	0.628	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.032	-0.024	17.494	0.400	0.400	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.062	-0.025	20.050	0.959	0.959	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.005	0.002	22.517	0.518	0.518	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.887	0.961	22.926	12.292	12.292	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.002	-0.010	22.651	-0.403	-0.403	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.011	0.003	19.030	0.348	0.348	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.003	-0.004	21.891	-0.372	-0.372	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.028	-0.004	24.075	-0.105	-0.105	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.022	-0.008	19.004	0.053	0.053	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.017	-0.005	20.693	0.162	0.162	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.059	-0.021	15.189	-0.343	-0.343	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.004	-0.009	12.612	0.550	0.550	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.731	-0.790	13.844	-18.121	-18.121	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.744	-0.837	10.027	-26.922	-26.922	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.827	-0.918	12.999	-21.372	-21.372	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.035	-0.006	15.456	1.378	1.378	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.017	0.023	14.776	-0.532	-0.532	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.046	-0.002	15.798	0.940	0.940	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.023	0.016	17.946	0.808	0.808	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.753	-0.824	18.789	-14.930	-14.930	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.009	-0.001	19.869	0.710	0.710	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.013	0.002	22.528	0.659	0.659	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.928	0.957	21.446	13.581	13.581	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.022	0.002	24.760	0.817	0.817	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.081	-0.046	25.623	0.351	0.351	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.080	-0.019	28.189	0.456	0.456	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.006	0.012	30.168	0.359	0.359	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.063	-0.039	28.354	0.225	0.225	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.940	-0.961	30.565	-9.611	-9.611	0.000	0.000	0.000	0.000
305	A	502	HOH	0	-0.067	-0.109	15.862	0.208	0.208	0.000	0.000	0.000	0.000
306	A	517	HOH	0	-0.014	-0.042	24.953	-0.113	-0.113	0.000	0.000	0.000	0.000
307	A	541	HOH	0	-0.006	-0.010	39.500	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	542	HOH	0	-0.057	-0.058	32.724	0.064	0.064	0.000	0.000	0.000	0.000
309	A	547	HOH	0	-0.011	-0.041	42.557	-0.065	-0.065	0.000	0.000	0.000	0.000
310	A	550	HOH	0	-0.032	-0.032	12.216	0.260	0.260	0.000	0.000	0.000	0.000
311	A	551	HOH	0	-0.056	-0.049	19.304	0.056	0.056	0.000	0.000	0.000	0.000
312	A	566	HOH	0	0.014	0.021	18.983	0.129	0.129	0.000	0.000	0.000	0.000
313	A	570	HOH	0	-0.033	-0.030	22.563	0.248	0.248	0.000	0.000	0.000	0.000
314	A	571	HOH	0	-0.016	-0.026	18.575	0.380	0.380	0.000	0.000	0.000	0.000
315	A	578	HOH	0	-0.015	-0.020	10.265	0.634	0.634	0.000	0.000	0.000	0.000
316	A	579	HOH	0	-0.032	-0.026	18.730	0.261	0.261	0.000	0.000	0.000	0.000
317	A	588	HOH	0	0.027	0.019	41.343	0.008	0.008	0.000	0.000	0.000	0.000
318	A	589	HOH	0	-0.049	-0.031	34.119	0.092	0.092	0.000	0.000	0.000	0.000
319	A	592	HOH	0	-0.054	-0.042	18.687	0.117	0.117	0.000	0.000	0.000	0.000
320	A	599	HOH	0	-0.001	-0.009	15.960	-0.215	-0.215	0.000	0.000	0.000	0.000
321	A	604	HOH	0	0.006	0.001	35.566	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	610	HOH	0	-0.018	-0.020	24.238	-0.060	-0.060	0.000	0.000	0.000	0.000
323	A	612	HOH	0	-0.012	-0.028	15.443	0.124	0.124	0.000	0.000	0.000	0.000
324	A	619	HOH	0	-0.023	-0.022	15.417	0.326	0.326	0.000	0.000	0.000	0.000
325	A	626	HOH	0	-0.034	-0.024	41.760	0.046	0.046	0.000	0.000	0.000	0.000
326	A	628	HOH	0	-0.033	-0.033	21.189	0.200	0.200	0.000	0.000	0.000	0.000
327	A	641	HOH	0	-0.020	-0.014	37.252	0.049	0.049	0.000	0.000	0.000	0.000
328	A	645	HOH	0	0.000	0.001	22.822	0.245	0.245	0.000	0.000	0.000	0.000
329	A	656	HOH	0	-0.007	-0.002	21.114	-0.084	-0.084	0.000	0.000	0.000	0.000
330	A	664	HOH	0	0.002	-0.012	20.971	0.130	0.130	0.000	0.000	0.000	0.000
331	A	674	HOH	0	0.027	0.018	15.206	-0.222	-0.222	0.000	0.000	0.000	0.000
332	A	688	HOH	0	0.022	0.012	20.319	-0.068	-0.068	0.000	0.000	0.000	0.000
333	A	694	HOH	0	0.053	0.045	8.026	0.299	0.299	0.000	0.000	0.000	0.000
334	A	782	HOH	0	-0.030	-0.030	7.391	1.365	1.365	0.000	0.000	0.000	0.000
335	A	799	HOH	0	0.014	0.005	2.523	-9.649	-9.334	2.679	-1.045	-1.949	-0.014
336	A	820	HOH	0	0.027	0.011	19.478	0.060	0.060	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #337(A:404:S7V )