FMO DATABASE

FMODB ID: JM9N9

Calculation Name: 5RGS-A-Xray108

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: 2020-06-05

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4444266.878522
FMO2-HF: Nuclear repulsion	4320028.109738
FMO2-HF: Total energy	-124238.768784
FMO2-MP2: Total energy	-124588.661422

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.
-194.404	-176.485	37.233	-19.296	-35.855	0.164

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.
-194.404	-176.485	37.233	-19.296	-35.855	-0.164

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 : 0.837 / q_NPA : 0.931

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	0.011	0.004	31.876	-0.027	-0.027	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.043	-0.013	29.890	0.174	0.174	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.005	-0.008	21.439	-0.091	-0.091	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.949	0.962	26.032	10.881	10.881	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.896	0.962	17.624	16.487	16.487	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.024	0.000	23.137	0.480	0.480	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.021	0.019	23.615	-0.538	-0.538	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.013	-0.006	21.945	0.423	0.423	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	0.003	26.521	0.112	0.112	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.023	-0.021	27.876	-0.177	-0.177	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.033	29.235	0.059	0.059	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.858	0.926	30.439	9.405	9.405	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.055	0.036	25.950	0.115	0.115	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.783	-0.865	29.250	-9.198	-9.198	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.047	-0.006	31.557	0.182	0.182	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.051	-0.021	29.658	0.238	0.238	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.036	0.036	26.463	-0.196	-0.196	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.018	-0.009	30.777	0.355	0.355	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.005	-0.009	31.033	-0.379	-0.379	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.002	-0.002	30.261	0.260	0.260	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.042	0.029	31.661	-0.252	-0.252	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.032	0.013	32.141	0.186	0.186	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.004	-0.003	33.625	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.009	-0.008	34.049	0.142	0.142	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	0.008	28.551	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.008	-0.021	31.445	0.165	0.165	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.053	-0.028	25.220	-0.270	-0.270	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.066	-0.038	26.041	0.638	0.638	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.027	0.011	26.921	-0.254	-0.254	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	-0.005	25.002	0.090	0.090	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.010	-0.014	28.290	0.078	0.078	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.021	-0.008	27.392	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.795	-0.894	31.750	-8.724	-8.724	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.877	-0.920	35.033	-7.812	-7.812	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.013	0.011	30.219	0.079	0.079	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.012	-0.010	30.359	-0.114	-0.114	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.006	0.007	25.410	-0.082	-0.082	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.027	0.005	25.503	0.098	0.098	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.037	0.029	22.074	-0.054	-0.054	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.855	0.912	20.751	12.412	12.412	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.041	-0.045	21.164	0.745	0.745	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.017	0.008	25.024	0.265	0.265	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.068	-0.040	28.055	0.374	0.374	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.090	-0.038	25.608	0.266	0.266	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.035	0.008	28.944	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.012	-0.037	27.294	-0.226	-0.226	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.877	-0.940	27.493	-9.115	-9.115	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.792	-0.877	28.652	-9.151	-9.151	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.015	0.001	21.914	-0.212	-0.212	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.006	0.025	23.373	-0.591	-0.591	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.091	-0.066	23.711	-0.726	-0.726	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.021	0.044	23.329	0.331	0.331	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.010	-0.018	25.152	-0.523	-0.523	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.022	-0.027	22.272	0.520	0.520	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.786	-0.895	27.353	-9.619	-9.619	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.886	-0.930	29.695	-8.467	-8.467	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.066	-0.054	28.246	0.296	0.296	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.012	-0.004	29.639	0.218	0.218	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.013	0.010	32.422	0.268	0.268	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.858	0.939	35.374	7.846	7.846	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.850	0.940	32.860	8.609	8.609	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.020	0.008	36.483	0.095	0.095	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.049	0.023	37.534	-0.270	-0.270	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.053	0.046	38.333	-0.089	-0.089	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.028	-0.020	37.228	0.074	0.074	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.002	0.011	31.316	-0.166	-0.166	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.002	-0.004	35.888	0.181	0.181	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.022	0.017	34.080	-0.261	-0.261	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.001	0.011	35.842	0.346	0.346	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.065	0.037	35.871	-0.284	-0.284	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.005	0.002	37.240	0.215	0.215	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.021	-0.016	39.197	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.013	0.001	41.215	0.215	0.215	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.010	-0.015	39.673	-0.328	-0.328	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.001	0.003	36.425	0.130	0.130	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.916	0.967	39.996	6.515	6.515	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.012	0.011	36.183	-0.076	-0.076	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.068	-0.049	38.827	0.178	0.178	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.007	-0.008	37.259	0.102	0.102	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.028	-0.017	32.620	-0.187	-0.187	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	0.005	30.724	0.047	0.047	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.008	0.010	25.585	-0.187	-0.187	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.014	0.022	23.080	0.560	0.560	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.034	-0.019	19.735	-0.191	-0.191	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.036	-0.024	19.041	0.249	0.249	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.003	0.007	21.079	0.031	0.031	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.025	-0.020	23.558	0.235	0.235	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.891	0.949	27.061	9.886	9.886	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.001	-0.019	29.436	0.279	0.279	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.851	0.934	32.802	7.645	7.645	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.014	-0.002	35.529	0.177	0.177	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.877	-0.947	37.966	-6.884	-6.884	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.042	-0.014	40.176	0.181	0.181	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.031	0.001	37.948	-0.198	-0.198	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.010	-0.015	33.569	0.422	0.422	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.011	0.000	37.229	-0.067	-0.067	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.879	0.937	36.079	7.923	7.923	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.019	0.022	32.673	-0.334	-0.334	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.052	-0.006	30.470	0.160	0.160	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.912	0.925	31.976	8.747	8.747	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.062	-0.056	27.027	-0.382	-0.382	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.946	0.970	24.437	11.419	11.419	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.023	0.020	21.971	-0.189	-0.189	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.001	-0.009	18.546	0.044	0.044	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.835	0.904	11.118	18.334	18.334	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.036	-0.015	12.845	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.045	0.010	10.077	-1.712	-1.712	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.006	0.002	5.638	0.973	0.973	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.005	-0.010	8.496	-0.455	-0.455	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.043	-0.009	10.841	3.187	3.187	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.004	-0.023	13.407	-0.462	-0.462	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.016	-0.005	13.559	0.677	0.677	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.025	0.024	18.487	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.013	18.432	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.004	0.011	21.432	0.289	0.289	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.056	0.046	23.715	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.040	-0.003	24.937	0.491	0.491	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.054	0.022	25.628	-0.380	-0.380	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.002	0.001	29.781	0.090	0.090	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.044	0.021	30.638	0.258	0.258	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.066	-0.022	31.773	0.184	0.184	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.001	-0.022	29.602	-0.250	-0.250	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.073	-0.028	28.029	0.143	0.143	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	0.004	27.642	0.154	0.154	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.007	24.799	-0.214	-0.214	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	-0.003	18.846	-0.035	-0.035	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.025	-0.008	18.952	0.387	0.387	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.022	-0.003	15.133	0.152	0.152	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.034	0.017	12.085	0.361	0.361	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.011	0.032	8.551	-0.332	-0.332	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.718	0.809	6.486	28.248	28.248	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.024	-0.002	3.403	0.389	1.383	0.121	-0.274	-0.841	0.002
133	A	133	ASN	0	-0.062	-0.002	2.293	-2.349	-0.518	2.125	-1.321	-2.635	-0.005
134	A	134	PHE	0	-0.004	-0.017	3.240	4.112	3.971	0.030	0.464	-0.353	0.000
135	A	135	THR	0	-0.017	-0.008	6.473	3.230	3.230	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.002	0.003	8.829	-1.076	-1.076	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.868	0.931	9.711	25.768	25.768	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.019	0.008	13.674	0.427	0.427	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.027	-0.022	17.120	0.156	0.156	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.031	-0.024	17.114	0.409	0.409	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.058	0.048	21.801	-0.062	-0.062	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.066	0.027	24.527	-0.393	-0.393	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.047	0.020	26.211	0.261	0.261	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.031	-0.021	23.056	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.020	0.002	21.356	-0.198	-0.198	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.063	0.018	22.235	0.492	0.492	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.038	-0.019	22.196	0.285	0.285	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.035	-0.023	21.021	-0.536	-0.536	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.022	-0.026	18.746	0.008	0.008	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.038	19.825	0.182	0.182	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.008	-0.009	18.630	-0.252	-0.252	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.018	22.555	0.362	0.362	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.932	-0.947	26.000	-11.337	-11.337	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.067	0.026	27.699	0.377	0.377	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.864	-0.923	31.473	-8.864	-8.864	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.025	-0.006	27.405	0.199	0.199	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.002	0.000	25.405	-0.351	-0.351	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.025	-0.001	22.165	0.172	0.172	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.062	0.015	22.066	-0.454	-0.454	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.005	0.020	16.730	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.020	0.020	13.594	-1.006	-1.006	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.030	0.047	17.511	0.857	0.857	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.039	0.015	17.229	-1.075	-1.075	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.012	-0.003	17.238	0.966	0.966	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.001	0.011	15.527	0.925	0.925	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.856	-0.908	16.184	-14.531	-14.531	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.035	-0.012	10.576	0.355	0.355	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.023	-0.001	15.089	0.302	0.302	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.040	-0.023	11.696	0.612	0.612	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.025	0.021	14.878	-0.300	-0.300	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.041	-0.005	10.191	-0.148	-0.148	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.025	-0.029	12.995	0.185	0.185	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.039	0.012	11.681	-1.497	-1.497	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.022	-0.001	12.967	1.350	1.350	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.006	13.623	-0.888	-0.888	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.709	-0.840	16.041	-15.258	-15.258	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.030	-0.029	17.358	0.400	0.400	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.958	-0.969	19.778	-12.067	-12.067	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.008	0.010	19.819	0.297	0.297	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.015	-0.017	15.594	0.080	0.080	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.056	0.023	12.426	-0.248	-0.248	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.052	-0.014	9.629	-0.791	-0.791	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.035	0.002	7.240	-0.274	-0.274	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.048	-0.024	6.592	1.380	1.380	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.022	0.003	7.378	0.943	0.943	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.037	0.020	11.982	0.606	0.606	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.691	-0.805	15.808	-12.889	-12.889	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.898	0.953	18.329	12.627	12.627	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.007	-0.007	18.751	-0.539	-0.539	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.023	-0.021	17.078	0.647	0.647	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.003	-0.010	16.832	-0.519	-0.519	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.017	0.016	12.399	-0.848	-0.848	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.002	0.004	10.787	0.118	0.118	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.034	0.018	6.817	-0.564	-0.564	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.016	0.004	4.040	0.392	0.560	0.001	-0.030	-0.139	0.000
196	A	196	THR	0	0.002	-0.008	2.521	-1.208	0.940	0.606	-0.646	-2.108	-0.002
197	A	197	ASP	-1	-0.804	-0.887	2.481	-42.163	-40.351	1.036	-1.127	-1.720	-0.019
198	A	198	THR	0	-0.052	-0.053	1.784	6.389	6.864	8.963	-3.481	-5.958	-0.006
199	A	199	THR	0	-0.006	-0.008	4.795	5.570	5.818	0.000	-0.025	-0.223	0.000
200	A	200	ILE	0	-0.042	-0.012	6.274	-5.613	-5.613	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.011	-0.031	6.419	4.507	4.507	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.012	0.006	8.969	2.844	2.844	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.001	-0.016	11.419	2.301	2.301	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	0.024	11.171	1.845	1.845	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	-0.005	12.596	1.619	1.619	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.020	15.224	1.426	1.426	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.018	0.008	16.678	0.898	0.898	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.001	-0.001	15.658	0.885	0.885	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.006	-0.034	18.442	0.559	0.559	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	0.013	21.210	0.777	0.777	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	0.003	22.006	0.734	0.734	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.012	0.013	22.889	0.689	0.689	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.007	0.004	24.622	0.623	0.623	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.059	-0.038	26.466	0.828	0.828	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.028	-0.011	28.337	0.267	0.267	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.850	-0.921	24.802	-11.601	-11.601	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.874	0.911	24.994	10.039	10.039	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.028	-0.012	21.084	-0.099	-0.099	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.016	0.009	20.242	0.023	0.023	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.001	0.013	21.447	-0.535	-0.535	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.006	0.012	19.135	0.711	0.711	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.919	0.948	23.237	10.152	10.152	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.048	-0.017	20.389	0.440	0.440	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.056	-0.004	19.955	-0.355	-0.355	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.041	-0.045	14.808	-0.430	-0.430	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.030	0.017	15.394	0.216	0.216	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.078	0.035	12.131	-0.707	-0.707	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.001	0.002	10.926	-2.329	-2.329	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.821	-0.877	10.429	-19.125	-19.125	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.035	0.016	8.643	-0.920	-0.920	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.031	0.005	6.910	-3.743	-3.743	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.039	-0.003	5.886	-3.402	-3.402	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.002	-0.001	7.081	-0.861	-0.861	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.008	-0.004	5.562	-0.569	-0.569	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.012	0.000	2.370	-9.654	-7.778	3.152	-1.623	-3.406	0.012
236	A	236	LYS	1	0.883	0.965	3.109	20.927	21.413	0.307	0.046	-0.838	-0.003
237	A	237	TYR	0	-0.001	-0.015	5.865	1.882	1.882	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.033	-0.005	3.020	-6.711	-4.589	0.220	-0.869	-1.472	0.000
239	A	239	TYR	0	0.044	0.023	3.749	0.644	1.251	0.007	-0.086	-0.528	0.000
240	A	240	GLU	-1	-0.782	-0.862	2.059	-140.210	-135.242	15.974	-8.920	-12.022	-0.126
241	A	241	PRO	0	-0.014	0.008	2.276	10.105	10.774	0.894	-0.256	-1.307	0.000
242	A	242	LEU	0	-0.010	0.007	5.420	1.352	1.352	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.036	0.006	9.011	1.452	1.452	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.018	-0.025	11.373	0.240	0.240	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.844	-0.915	13.311	-19.574	-19.574	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.011	-0.004	8.395	0.473	0.473	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.008	-0.002	13.711	0.871	0.871	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.841	-0.912	16.246	-14.769	-14.769	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.043	-0.015	15.186	0.901	0.901	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.029	-0.012	14.552	0.563	0.563	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.042	0.035	18.790	0.650	0.650	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.021	-0.024	21.953	0.551	0.551	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.018	0.016	19.633	0.451	0.451	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.054	-0.028	21.540	0.431	0.431	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.026	-0.016	23.337	0.456	0.456	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.043	-0.018	26.561	0.418	0.418	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.032	-0.041	24.602	0.283	0.283	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.006	0.020	27.196	0.224	0.224	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.009	0.008	21.723	0.034	0.034	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.073	0.068	22.540	-0.490	-0.490	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.055	0.019	16.214	-0.375	-0.375	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.018	-0.015	15.690	-0.893	-0.893	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.781	-0.874	17.694	-13.522	-13.522	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.016	0.016	17.139	-0.090	-0.090	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.065	-0.039	13.724	-1.033	-1.033	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.011	0.016	14.327	-0.881	-0.881	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.007	-0.002	16.810	0.390	0.390	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.014	0.006	10.816	0.110	0.110	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.860	0.933	12.633	17.152	17.152	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.849	-0.938	13.651	-15.284	-15.284	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.005	0.015	15.413	0.435	0.435	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.058	-0.017	9.173	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.111	-0.051	13.137	-0.542	-0.542	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.079	-0.052	15.163	1.001	1.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.041	0.032	16.914	0.630	0.630	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.019	-0.015	17.947	0.470	0.470	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.103	-0.043	20.422	1.029	1.029	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.002	0.001	22.978	0.518	0.518	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.885	0.960	23.646	12.208	12.208	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.012	-0.003	22.895	-0.329	-0.329	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.027	-0.002	19.143	0.375	0.375	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.018	-0.008	22.155	-0.359	-0.359	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.028	-0.004	24.269	-0.113	-0.113	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.017	-0.028	19.493	0.137	0.137	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.016	-0.003	21.010	0.161	0.161	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.051	-0.016	15.371	-0.365	-0.365	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.006	-0.018	12.809	0.599	0.599	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.765	-0.822	14.024	-18.181	-18.181	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.731	-0.816	10.369	-27.938	-27.938	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.783	-0.878	12.482	-22.303	-22.303	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.033	-0.011	15.403	1.436	1.436	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.032	0.022	15.254	-0.567	-0.567	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.004	15.437	0.972	0.972	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.021	0.015	17.927	0.853	0.853	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.732	-0.802	19.298	-15.427	-15.427	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.006	0.002	19.815	0.741	0.741	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.021	0.008	22.372	0.678	0.678	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.904	0.950	21.739	14.188	14.188	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.001	-0.021	25.059	0.768	0.768	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.080	-0.041	25.235	0.373	0.373	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.034	-0.015	28.062	0.261	0.261	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.034	0.000	30.010	0.382	0.382	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.079	-0.045	28.790	0.260	0.260	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.923	-0.953	31.349	-9.760	-9.760	0.000	0.000	0.000	0.000
305	A	502	HOH	0	-0.009	-0.034	15.774	0.085	0.085	0.000	0.000	0.000	0.000
306	A	517	HOH	0	-0.011	-0.033	25.172	-0.133	-0.133	0.000	0.000	0.000	0.000
307	A	541	HOH	0	-0.009	-0.009	39.158	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	542	HOH	0	-0.059	-0.057	33.114	0.068	0.068	0.000	0.000	0.000	0.000
309	A	547	HOH	0	-0.007	-0.024	42.038	-0.071	-0.071	0.000	0.000	0.000	0.000
310	A	550	HOH	0	-0.042	-0.044	12.129	0.162	0.162	0.000	0.000	0.000	0.000
311	A	551	HOH	0	-0.043	-0.032	19.423	0.077	0.077	0.000	0.000	0.000	0.000
312	A	566	HOH	0	-0.028	-0.034	18.820	0.098	0.098	0.000	0.000	0.000	0.000
313	A	570	HOH	0	-0.035	-0.030	21.729	0.271	0.271	0.000	0.000	0.000	0.000
314	A	571	HOH	0	-0.023	-0.037	18.829	0.412	0.412	0.000	0.000	0.000	0.000
315	A	578	HOH	0	-0.016	-0.027	10.127	0.677	0.677	0.000	0.000	0.000	0.000
316	A	579	HOH	0	-0.018	-0.018	19.593	0.287	0.287	0.000	0.000	0.000	0.000
317	A	588	HOH	0	0.003	-0.002	40.080	0.019	0.019	0.000	0.000	0.000	0.000
318	A	589	HOH	0	-0.059	-0.046	33.802	0.093	0.093	0.000	0.000	0.000	0.000
319	A	592	HOH	0	-0.045	-0.038	18.895	0.133	0.133	0.000	0.000	0.000	0.000
320	A	599	HOH	0	0.008	-0.002	17.035	-0.247	-0.247	0.000	0.000	0.000	0.000
321	A	604	HOH	0	-0.043	-0.035	35.394	0.048	0.048	0.000	0.000	0.000	0.000
322	A	610	HOH	0	-0.040	-0.034	24.832	-0.162	-0.162	0.000	0.000	0.000	0.000
323	A	612	HOH	0	-0.026	-0.050	15.685	0.126	0.126	0.000	0.000	0.000	0.000
324	A	619	HOH	0	-0.030	-0.031	14.701	0.342	0.342	0.000	0.000	0.000	0.000
325	A	626	HOH	0	-0.008	-0.001	41.023	0.030	0.030	0.000	0.000	0.000	0.000
326	A	628	HOH	0	-0.044	-0.043	21.004	0.224	0.224	0.000	0.000	0.000	0.000
327	A	641	HOH	0	-0.021	-0.018	36.031	0.091	0.091	0.000	0.000	0.000	0.000
328	A	645	HOH	0	-0.014	-0.012	23.194	0.273	0.273	0.000	0.000	0.000	0.000
329	A	656	HOH	0	-0.024	-0.019	21.219	-0.055	-0.055	0.000	0.000	0.000	0.000
330	A	664	HOH	0	0.000	-0.005	21.324	0.139	0.139	0.000	0.000	0.000	0.000
331	A	674	HOH	0	0.005	-0.006	14.483	-0.015	-0.015	0.000	0.000	0.000	0.000
332	A	688	HOH	0	0.015	-0.002	20.183	-0.082	-0.082	0.000	0.000	0.000	0.000
333	A	694	HOH	0	0.001	-0.005	7.141	0.073	0.073	0.000	0.000	0.000	0.000
334	A	782	HOH	0	-0.020	-0.024	6.778	1.469	1.469	0.000	0.000	0.000	0.000
335	A	799	HOH	0	0.014	0.006	2.270	-11.500	-11.844	3.797	-1.148	-2.305	-0.017
336	A	820	HOH	0	0.032	0.026	19.588	0.095	0.095	0.000	0.000	0.000	0.000

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