FMO DATABASE

FMODB ID: 5917Z

Calculation Name: 7AQJ-A-Xray89

Preferred Name:

Target Type:

Ligand Name: triglycidyl isocyanurate

ligand 3-letter code: RV8

PDB ID: 7AQJ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-03-01

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	327
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4410741.825141
FMO2-HF: Nuclear repulsion	4286455.597747
FMO2-HF: Total energy	-124286.227394
FMO2-MP2: Total energy	-124635.972139

3D Structure

Snapshot

Ligand structure

S7H

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.
-57.400	-49.492	43.366	-14.231	-37.048	-0.045

Interactive mode: IFIE and PIEDA for fragment #327(A:401:S7H )

Summations of interaction energy for fragment #327(A:401:S7H )

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.
-57.4	-49.492	43.366	-14.231	-37.048	0.045

Interaction energy analysis for fragmet #327(A:401:S7H )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.030

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	0.002	-0.003	35.598	-0.002	-0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.035	-0.009	32.473	0.007	0.007	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.025	0.010	26.724	0.003	0.003	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.937	0.946	24.935	0.050	0.050	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.875	0.948	17.475	0.314	0.314	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.023	-0.005	22.000	0.017	0.017	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.001	0.009	18.071	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.020	-0.017	19.543	0.008	0.008	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.002	20.207	0.029	0.029	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.017	0.002	17.420	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.026	19.040	0.046	0.046	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.908	0.946	21.270	-0.106	-0.106	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.030	0.018	15.168	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.836	-0.897	16.794	0.485	0.485	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.071	-0.028	17.761	0.065	0.065	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.037	-0.009	17.415	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.043	0.013	11.157	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.008	14.253	-0.052	-0.052	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.015	0.008	12.225	0.384	0.384	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.011	-0.008	11.910	-0.275	-0.275	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.017	0.000	11.258	0.284	0.284	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.049	-0.012	11.185	-0.280	-0.280	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.009	0.007	11.160	0.074	0.074	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.017	-0.019	8.685	-0.066	-0.066	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.010	0.018	5.256	0.199	0.199	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.008	-0.003	6.994	-0.424	-0.424	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.042	-0.006	6.268	1.044	1.044	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.018	-0.014	6.834	-1.419	-1.419	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	0.007	9.665	-0.073	-0.073	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.004	-0.003	12.248	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.035	-0.019	14.643	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.012	-0.002	18.317	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.799	-0.895	20.997	0.178	0.178	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.862	-0.925	23.576	0.244	0.244	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.006	-0.002	19.340	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.007	15.508	0.024	0.024	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.023	-0.014	14.552	-0.063	-0.063	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	0.009	11.066	0.144	0.144	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.059	0.030	6.783	-0.265	-0.265	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.836	0.883	9.274	1.020	1.020	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.023	-0.013	4.270	-1.669	-0.892	0.003	-0.087	-0.694	0.000
42	A	42	VAL	0	-0.004	-0.007	6.123	0.614	0.614	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.038	-0.028	8.376	0.124	0.124	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.066	-0.014	6.050	-0.267	-0.267	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.040	-0.051	7.195	0.387	0.387	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.014	-0.011	6.528	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.956	-0.975	7.341	0.573	0.573	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.823	-0.874	8.768	0.226	0.226	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.043	-0.023	2.559	-2.142	0.332	1.698	-0.834	-3.338	0.004
50	A	50	LEU	0	0.016	0.019	5.032	-1.390	-1.253	-0.001	-0.003	-0.133	0.000
51	A	51	ASN	0	-0.060	-0.052	7.411	-0.421	-0.421	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.018	0.032	7.511	0.183	0.183	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.021	-0.025	10.525	-0.181	-0.181	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.006	-0.036	6.678	0.332	0.332	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.858	-0.942	13.180	-0.217	-0.217	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.853	-0.910	16.821	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.094	-0.064	11.319	0.059	0.059	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.016	-0.007	15.418	0.095	0.095	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.028	0.024	17.067	0.039	0.039	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.879	0.943	16.328	-0.139	-0.139	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.871	0.960	13.220	-0.492	-0.492	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.011	-0.006	18.707	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.023	0.007	20.010	0.027	0.027	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.028	0.030	20.802	0.028	0.028	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.036	-0.011	17.189	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.006	-0.005	13.820	0.094	0.094	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.022	0.011	15.986	-0.075	-0.075	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.021	0.009	15.936	0.130	0.130	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.028	-0.019	16.781	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.046	0.024	17.226	0.086	0.086	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.010	18.733	-0.067	-0.067	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.010	-0.007	19.190	0.061	0.061	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.021	-0.011	21.751	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.021	-0.008	21.446	0.033	0.033	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.008	0.004	20.190	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.872	0.930	22.517	-0.301	-0.301	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.000	0.005	19.996	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.044	-0.036	23.456	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.003	0.001	23.941	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.006	0.022	18.818	0.062	0.062	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.043	-0.007	19.219	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.012	0.014	14.150	0.033	0.033	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.005	0.014	16.299	0.022	0.022	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.047	-0.019	14.944	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.022	-0.014	9.604	0.020	0.020	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.005	0.006	10.299	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.033	-0.016	12.476	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.894	0.951	14.749	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.001	-0.012	15.864	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.850	0.923	19.733	-0.185	-0.185	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.014	0.004	21.414	0.013	0.013	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.824	-0.916	24.167	0.295	0.295	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.042	-0.019	25.334	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.033	0.009	25.340	0.024	0.024	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.007	-0.001	21.073	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.010	-0.012	24.749	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.903	0.948	23.364	-0.403	-0.403	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.021	0.024	22.941	0.020	0.020	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.016	0.007	21.720	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	100	LYS	1	1.010	0.996	24.600	-0.075	-0.075	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.055	-0.035	21.234	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.875	0.921	21.998	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.010	-0.001	18.360	0.011	0.011	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.005	-0.001	19.269	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.843	0.908	15.751	0.491	0.491	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.035	-0.016	16.107	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.047	0.011	19.179	-0.062	-0.062	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.002	-0.002	18.812	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.023	0.008	19.257	0.035	0.035	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.034	-0.014	20.099	0.029	0.029	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.029	-0.039	18.064	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.027	-0.010	11.758	0.034	0.034	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.001	0.008	15.867	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.001	0.005	9.260	0.032	0.032	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.011	12.055	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.038	0.041	8.709	0.169	0.169	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.022	-0.007	8.414	-0.297	-0.297	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.033	0.014	5.513	0.614	0.614	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.017	-0.010	8.839	-0.154	-0.154	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.023	0.011	10.630	-0.332	-0.332	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.029	0.006	12.378	-0.304	-0.304	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.001	-0.024	12.572	0.196	0.196	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.065	-0.021	11.206	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.018	-0.004	13.182	-0.128	-0.128	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.023	-0.013	13.440	0.064	0.064	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.001	8.485	-0.111	-0.111	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.014	0.010	14.737	0.045	0.045	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.014	-0.004	12.542	-0.053	-0.053	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.051	0.017	15.032	0.067	0.067	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.049	0.006	12.764	-0.122	-0.122	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.727	0.825	14.431	0.614	0.614	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.056	0.027	16.646	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.090	-0.021	15.284	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.023	-0.031	14.740	-0.102	-0.102	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.002	-0.002	10.747	-0.115	-0.115	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.013	-0.012	8.749	0.183	0.183	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.910	0.950	9.623	0.540	0.540	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.026	0.013	9.203	0.220	0.220	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.032	-0.021	8.278	-0.218	-0.218	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.004	-0.002	3.372	0.361	0.839	0.018	-0.067	-0.430	0.000
141	A	141	LEU	0	0.053	0.038	3.971	-2.423	-1.767	0.006	-0.151	-0.510	-0.001
142	A	142	ASN	0	0.046	0.000	2.218	-7.777	-2.239	6.589	-4.588	-7.540	-0.003
143	A	143	GLY	0	0.030	0.021	2.062	-4.618	-5.558	3.229	0.496	-2.786	0.020
144	A	144	SER	0	0.011	0.012	3.178	-5.476	-4.228	0.079	-0.395	-0.932	0.003
145	A	145	CYS	0	-0.071	-0.025	1.999	-10.124	-16.150	15.911	-4.109	-5.777	0.030
146	A	146	GLY	0	0.045	0.016	3.887	-0.650	-0.435	0.008	-0.067	-0.156	0.000
147	A	147	SER	0	-0.049	-0.027	6.300	-0.603	-0.603	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.005	-0.008	8.010	-0.277	-0.277	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.029	-0.022	10.724	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.020	-0.027	12.876	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.028	0.012	16.609	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.016	0.001	20.107	0.025	0.025	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.846	-0.894	22.972	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.037	0.040	26.484	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.912	-0.978	27.849	0.088	0.088	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.044	-0.016	24.787	0.018	0.018	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.024	-0.013	19.307	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.022	-0.014	20.881	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.034	-0.001	15.395	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.018	0.008	14.996	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.009	0.020	7.525	-0.093	-0.093	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.037	0.037	8.373	0.178	0.178	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.039	-0.024	2.537	-1.742	-2.616	4.262	-0.731	-2.657	-0.009
164	A	164	HIS	0	-0.022	-0.021	4.790	0.470	0.682	0.000	-0.029	-0.184	0.000
165	A	165	MET	0	-0.034	-0.017	2.238	-6.391	-3.959	6.232	-3.258	-5.405	0.002
166	A	166	GLU	-1	-0.861	-0.913	2.010	-10.033	-11.811	5.020	0.673	-3.916	0.007
167	A	167	LEU	0	-0.017	-0.003	2.937	-3.738	-1.929	0.173	-0.797	-1.186	-0.008
168	A	168	PRO	0	0.010	-0.010	5.160	0.210	0.210	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.028	-0.023	7.342	0.204	0.204	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.021	0.023	7.958	0.295	0.295	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.042	-0.001	8.830	0.122	0.122	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.015	-0.027	4.034	-0.027	0.197	0.000	-0.015	-0.209	0.000
173	A	173	ALA	0	0.036	0.013	5.790	0.332	0.332	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.001	-0.015	6.235	-0.079	-0.079	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.010	0.009	8.594	-0.050	-0.050	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.714	-0.823	11.634	-0.222	-0.222	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.004	-0.010	13.554	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.924	-0.949	15.486	-0.078	-0.078	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.013	0.014	13.491	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.015	-0.029	13.333	-0.148	-0.148	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.069	0.020	6.555	0.065	0.065	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.054	-0.020	12.360	0.124	0.124	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.061	0.024	12.586	-0.146	-0.146	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.067	-0.024	13.777	0.024	0.024	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.029	-0.020	8.650	-0.129	-0.129	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.016	0.000	8.271	0.285	0.285	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.698	-0.818	5.465	-2.242	-2.242	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.926	0.965	5.263	2.117	2.117	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.015	0.017	2.795	-2.231	-0.972	0.138	-0.250	-1.147	0.000
190	A	190	THR	0	0.006	-0.005	4.132	1.261	1.328	0.001	-0.019	-0.048	0.000
191	A	191	ALA	0	-0.021	-0.011	6.166	-0.445	-0.445	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.008	-0.001	5.112	0.903	0.903	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.008	0.001	8.582	-0.232	-0.232	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.022	0.013	11.308	0.080	0.080	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.007	0.003	13.107	0.064	0.064	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.023	-0.003	16.873	-0.043	-0.043	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.795	-0.867	16.547	-0.736	-0.736	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.033	19.148	0.017	0.017	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.010	21.203	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.002	0.004	19.649	0.022	0.022	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.022	-0.026	24.065	0.019	0.019	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.019	0.004	26.719	0.017	0.017	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.008	-0.018	22.299	0.039	0.039	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.014	0.010	26.081	0.013	0.013	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.006	27.851	0.017	0.017	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.019	28.334	0.016	0.016	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.015	0.008	27.131	0.012	0.012	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.005	29.261	0.011	0.011	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.007	-0.025	32.546	0.009	0.009	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.030	0.013	30.748	0.011	0.011	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.001	0.000	32.438	0.011	0.011	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.037	-0.011	33.895	0.010	0.010	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.039	-0.014	34.975	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.065	-0.039	33.414	0.015	0.015	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.009	0.004	36.504	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.870	-0.930	34.706	-0.111	-0.111	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.947	0.955	37.543	0.074	0.074	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.020	-0.019	34.763	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.009	0.007	35.532	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.004	0.017	38.598	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.032	-0.027	41.011	0.007	0.007	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.940	0.966	43.458	0.098	0.098	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.066	-0.025	43.521	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.043	-0.014	43.167	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.056	-0.029	39.375	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.000	-0.020	42.169	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.109	0.041	36.197	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.001	0.009	37.880	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.795	-0.867	38.889	-0.163	-0.163	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.092	-0.050	32.488	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.055	0.012	33.649	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.010	0.016	34.288	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.038	-0.027	34.548	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.019	0.010	30.797	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.054	0.024	30.322	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.893	0.963	30.275	0.213	0.213	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.008	-0.005	29.522	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.028	0.002	25.125	-0.025	-0.025	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.027	0.006	25.524	-0.025	-0.025	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.846	-0.872	24.092	-0.403	-0.403	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.032	-0.003	26.944	0.026	0.026	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.004	0.002	30.065	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.022	-0.014	31.402	0.014	0.014	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.032	-0.003	33.848	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.849	-0.909	32.528	-0.167	-0.167	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.005	0.010	27.803	0.015	0.015	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.017	-0.007	32.315	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.838	-0.924	35.712	-0.120	-0.120	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.061	-0.030	29.907	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.042	-0.019	31.349	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.035	0.032	34.586	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.008	-0.014	35.808	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.013	0.007	31.837	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.057	-0.037	36.574	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.031	39.220	0.004	0.004	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.057	-0.024	37.038	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.015	-0.022	38.346	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.014	0.016	41.435	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.014	-0.003	40.195	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.047	0.045	40.745	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.069	0.024	36.099	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.001	0.006	38.092	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.722	-0.823	40.238	-0.115	-0.115	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.002	0.028	35.399	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.066	-0.043	35.776	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.022	-0.004	36.843	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.001	-0.010	37.454	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.004	0.010	30.738	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.902	0.954	34.534	0.165	0.165	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.837	-0.914	36.311	-0.145	-0.145	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	-0.004	32.947	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.051	-0.018	29.967	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.083	-0.044	33.408	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.031	-0.010	36.590	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.038	0.041	33.545	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.013	-0.004	30.718	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.010	-0.002	34.663	0.006	0.006	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.012	-0.002	34.611	0.009	0.009	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.838	0.936	35.573	0.128	0.128	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.015	0.006	31.497	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.042	-0.011	31.241	0.013	0.013	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.001	-0.007	29.698	-0.010	-0.010	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.042	-0.011	29.110	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.014	-0.009	25.279	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.010	-0.016	27.602	0.011	0.011	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.043	-0.014	22.870	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.012	-0.017	26.961	0.018	0.018	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.847	-0.890	22.549	-0.317	-0.317	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.733	-0.847	21.139	-0.406	-0.406	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.832	-0.909	16.712	-0.500	-0.500	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.015	-0.010	20.944	0.026	0.026	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.046	0.025	22.802	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.050	0.000	25.419	0.016	0.016	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.008	0.011	24.989	0.015	0.015	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.728	-0.808	22.999	-0.142	-0.142	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.001	0.004	26.185	0.015	0.015	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.029	0.017	29.236	0.013	0.013	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.865	0.924	22.089	0.073	0.073	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.006	-0.019	25.801	0.012	0.012	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.062	-0.033	29.675	0.005	0.005	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.037	-0.011	32.818	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.029	0.004	32.092	0.007	0.007	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.034	-0.015	29.948	0.006	0.006	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.024	-0.015	29.708	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.981	-0.984	26.216	0.077	0.077	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.026	-0.035	44.635	0.000	0.000	0.000	0.000	0.000	0.000
307	A	502	HOH	0	-0.035	-0.028	15.545	0.042	0.042	0.000	0.000	0.000	0.000
308	A	503	HOH	0	-0.024	-0.039	25.371	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	504	HOH	0	-0.031	-0.036	36.263	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	505	HOH	0	-0.021	-0.026	22.215	0.009	0.009	0.000	0.000	0.000	0.000
311	A	506	HOH	0	0.000	-0.020	11.016	-0.015	-0.015	0.000	0.000	0.000	0.000
312	A	507	HOH	0	-0.044	-0.040	27.461	0.000	0.000	0.000	0.000	0.000	0.000
313	A	508	HOH	0	-0.050	-0.047	21.247	0.010	0.010	0.000	0.000	0.000	0.000
314	A	509	HOH	0	-0.013	-0.021	18.408	0.018	0.018	0.000	0.000	0.000	0.000
315	A	510	HOH	0	-0.010	-0.010	20.749	0.007	0.007	0.000	0.000	0.000	0.000
316	A	511	HOH	0	-0.001	-0.013	24.262	0.009	0.009	0.000	0.000	0.000	0.000
317	A	512	HOH	0	-0.001	-0.010	25.794	0.006	0.006	0.000	0.000	0.000	0.000
318	A	513	HOH	0	-0.022	-0.022	39.956	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	514	HOH	0	-0.019	-0.019	13.832	-0.025	-0.025	0.000	0.000	0.000	0.000
320	A	515	HOH	0	-0.046	-0.034	26.638	0.006	0.006	0.000	0.000	0.000	0.000
321	A	516	HOH	0	-0.005	-0.020	24.678	0.003	0.003	0.000	0.000	0.000	0.000
322	A	517	HOH	0	-0.039	-0.031	37.552	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	518	HOH	0	-0.039	-0.027	44.990	0.001	0.001	0.000	0.000	0.000	0.000
324	A	519	HOH	0	-0.017	-0.019	24.779	0.007	0.007	0.000	0.000	0.000	0.000
325	A	520	HOH	0	-0.024	-0.027	24.543	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	521	HOH	0	0.006	0.001	20.227	0.006	0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #327(A:401:S7H )