FMO DATABASE

FMODB ID: GQ981

Calculation Name: 7MHN-A-Xray89

Preferred Name:

Target Type:

Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 7MHN

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-07-04

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	329
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4377287.901632
FMO2-HF: Nuclear repulsion	4253473.450179
FMO2-HF: Total energy	-123814.451454
FMO2-MP2: Total energy	-124162.827783

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER )

Summations of interaction energy for fragment #1(A:1:SER )

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.
-5.832	-1.604	0.19	-2.186	-2.232	-0.001

Interaction energy analysis for fragmet #1(A:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.005

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	0.007	-0.010	3.734	-3.322	-0.974	-0.018	-1.236	-1.095	0.007
4	A	4	ARG	1	0.927	0.968	6.540	1.260	1.260	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.879	0.938	9.738	0.332	0.332	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.040	-0.025	9.755	-0.103	-0.103	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.017	0.019	13.714	0.057	0.057	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.004	-0.006	15.755	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.007	-0.011	16.425	0.034	0.034	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.012	-0.023	18.989	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.011	0.020	22.389	0.029	0.029	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.884	0.937	22.800	0.330	0.330	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.020	25.377	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.840	-0.903	24.521	-0.267	-0.267	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.067	-0.024	28.633	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.042	-0.019	30.558	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.052	0.012	30.632	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.007	-0.005	33.503	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.021	-0.006	37.116	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	-0.021	39.360	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.002	-0.015	42.269	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.030	-0.003	45.388	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.009	-0.012	48.315	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.040	-0.021	49.516	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.041	0.003	45.329	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.060	0.026	41.088	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.036	-0.001	38.884	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.033	-0.028	34.989	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.021	0.003	36.881	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.008	31.617	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.025	-0.003	35.464	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.006	-0.010	32.417	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.800	-0.897	36.491	-0.123	-0.123	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.847	-0.914	38.898	-0.097	-0.097	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.026	-0.015	40.537	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.002	38.985	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.025	0.016	37.161	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.032	0.008	38.014	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.018	0.011	37.946	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.862	0.907	40.595	0.082	0.082	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.031	-0.025	40.134	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.033	0.020	43.158	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.073	-0.044	44.843	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.084	-0.021	47.249	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.039	-0.048	48.360	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.029	0.008	48.978	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.894	-0.957	49.953	-0.052	-0.052	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.793	-0.872	50.926	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.031	-0.018	45.200	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.032	-0.007	48.119	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.034	-0.026	50.232	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.031	0.047	48.317	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.021	-0.015	51.381	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.040	-0.022	45.827	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.870	-0.938	51.214	-0.064	-0.064	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.821	-0.899	53.894	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.012	-0.016	51.386	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.035	-0.026	49.793	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.016	-0.007	52.901	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.776	0.888	56.156	0.052	0.052	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.882	0.967	51.429	0.064	0.064	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.059	0.023	54.554	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.042	0.008	51.718	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.013	0.007	51.386	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.039	-0.015	52.535	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.001	-0.003	46.852	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.013	0.001	46.544	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.020	0.002	41.971	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.038	0.041	41.578	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.053	0.016	37.625	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.001	0.021	38.297	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.083	-0.061	39.034	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.020	-0.019	42.070	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.002	-0.015	43.643	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.002	0.020	41.042	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.889	0.935	45.248	0.076	0.076	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.007	0.009	46.344	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.059	-0.040	48.679	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.006	-0.007	49.696	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.004	0.022	48.192	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.045	-0.028	47.482	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.023	0.032	46.273	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.035	-0.009	41.703	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.032	-0.020	41.976	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.008	-0.007	41.069	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.035	-0.008	38.535	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.008	-0.016	41.837	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.901	0.961	41.575	0.093	0.093	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.029	-0.036	43.177	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.866	0.940	44.010	0.087	0.087	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.053	0.013	42.871	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.846	-0.892	45.996	-0.083	-0.083	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.047	-0.040	42.717	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.024	0.000	40.458	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.042	-0.026	34.316	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.000	-0.004	36.617	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.914	0.949	31.540	0.155	0.155	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.013	0.017	31.817	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.042	-0.006	28.472	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.899	0.921	28.948	0.192	0.192	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.070	-0.062	28.751	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.894	0.955	27.814	0.209	0.209	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.018	0.013	30.378	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.015	-0.015	27.764	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.803	0.885	31.116	0.116	0.116	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.048	-0.004	26.031	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.038	0.004	27.706	0.023	0.023	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.032	0.018	27.053	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.014	0.002	24.181	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.003	0.002	22.358	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.017	-0.017	18.199	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.029	0.004	21.239	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.026	0.013	19.511	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.011	0.014	21.826	0.029	0.029	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.001	0.004	24.072	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.032	0.039	26.075	0.021	0.021	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.018	-0.007	28.446	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.057	0.025	30.729	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.006	-0.001	34.724	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.050	0.017	35.518	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.063	-0.016	33.068	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.004	-0.007	27.500	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.046	-0.016	28.423	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.001	24.275	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.030	-0.016	19.982	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.002	0.011	19.794	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.010	0.008	16.675	0.029	0.029	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.019	0.003	19.424	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.000	-0.007	21.074	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.024	0.017	22.624	0.016	0.016	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.741	0.834	23.170	0.160	0.160	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.063	0.014	27.278	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.071	0.016	29.825	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.014	0.004	31.055	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.023	0.010	31.033	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.017	-0.004	26.771	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.843	0.924	25.769	0.137	0.137	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.019	0.014	25.756	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.026	-0.024	26.629	0.013	0.013	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.034	-0.028	28.380	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.070	0.051	31.701	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.033	0.013	34.677	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.067	0.030	37.468	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.051	-0.036	32.626	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.020	0.000	33.957	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.064	0.019	35.483	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.062	-0.026	29.974	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.005	-0.006	28.752	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.006	-0.011	26.266	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.044	-0.038	21.868	0.015	0.015	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.007	-0.037	21.019	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.065	-0.020	19.796	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.859	-0.932	20.642	-0.266	-0.266	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.053	0.015	20.388	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.805	-0.877	21.710	-0.227	-0.227	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.064	-0.019	24.696	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.048	-0.036	24.673	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.023	0.010	25.463	0.026	0.026	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.006	0.000	26.514	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.004	0.008	25.762	0.011	0.011	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.003	0.018	28.734	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.035	0.038	30.576	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.019	0.018	31.794	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.003	-0.002	33.624	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.008	0.015	35.950	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.874	-0.907	34.275	-0.113	-0.113	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.020	0.006	35.977	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.000	-0.011	37.715	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.033	-0.019	36.179	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.019	0.015	34.366	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.031	0.002	30.634	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.035	-0.034	30.658	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.021	0.010	32.313	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.033	-0.003	33.836	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	-0.004	34.730	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.725	-0.826	33.280	-0.133	-0.133	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.008	-0.017	31.952	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.930	-0.943	35.626	-0.103	-0.103	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.002	0.006	38.229	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.002	-0.020	38.292	0.009	0.009	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.063	0.007	37.026	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.064	-0.012	30.932	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.028	0.004	35.079	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.057	-0.020	36.747	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.016	-0.006	35.096	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.018	0.005	40.455	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.710	-0.823	41.827	-0.084	-0.084	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.854	0.920	43.184	0.060	0.060	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.004	0.010	44.210	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.032	-0.026	44.596	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.003	0.010	43.680	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.028	0.022	41.245	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.002	0.008	40.208	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.028	0.015	35.361	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.010	-0.018	35.497	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.051	0.010	33.611	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.790	-0.871	28.759	-0.125	-0.125	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.019	-0.026	29.340	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.000	0.002	23.177	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.024	-0.010	22.288	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.010	-0.023	21.781	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.020	0.005	20.561	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.006	-0.006	18.244	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.004	0.011	16.954	-0.029	-0.029	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.002	16.827	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.015	0.011	14.986	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.010	-0.006	12.363	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.019	0.008	12.147	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.005	-0.025	12.455	0.040	0.040	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.010	0.013	8.563	0.023	0.023	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.031	0.008	7.717	-0.075	-0.075	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.034	-0.012	8.157	0.167	0.167	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.035	-0.016	5.437	0.162	0.162	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.066	-0.043	3.116	-2.828	-0.971	0.209	-0.945	-1.120	-0.008
215	A	215	GLY	0	0.006	0.016	4.785	0.628	0.651	-0.001	-0.005	-0.017	0.000
216	A	216	ASP	-1	-0.909	-0.953	7.244	0.440	0.440	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.981	0.966	9.569	-0.728	-0.728	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.069	-0.032	12.714	-0.045	-0.045	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.021	0.017	12.846	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.018	0.012	14.290	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.015	-0.037	17.942	0.011	0.011	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.908	0.971	21.614	-0.117	-0.117	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.025	-0.003	25.012	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	-0.007	25.074	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.067	-0.054	26.456	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.022	0.005	29.043	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.091	0.037	28.421	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.016	-0.019	30.493	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.811	-0.873	31.303	0.008	0.008	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.017	0.019	24.523	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.044	0.001	29.594	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.036	-0.002	31.143	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.014	0.000	29.101	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.001	0.000	28.266	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.024	0.004	29.538	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.897	0.968	32.462	0.010	0.010	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.018	-0.020	28.727	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.054	-0.022	29.423	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.020	0.010	22.194	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.800	-0.856	26.797	-0.087	-0.087	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.041	0.008	27.859	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.012	-0.016	23.781	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.012	-0.024	27.829	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.005	-0.033	27.469	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.810	-0.892	27.451	-0.098	-0.098	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.010	-0.006	23.851	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.016	-0.008	22.767	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.837	-0.904	22.923	-0.088	-0.088	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.067	-0.034	21.026	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.022	-0.011	17.631	-0.031	-0.031	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.040	0.039	18.112	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.011	-0.002	16.638	0.019	0.019	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.029	0.020	12.324	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.052	-0.007	14.886	0.036	0.036	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.038	-0.020	17.475	0.033	0.033	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.066	-0.035	10.866	-0.025	-0.025	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.036	-0.045	11.464	0.056	0.056	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.007	0.021	14.020	0.046	0.046	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.028	-0.004	14.731	0.013	0.013	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.068	0.036	18.522	-0.032	-0.032	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.066	0.036	20.255	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.007	-0.004	21.702	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.808	-0.892	21.626	0.044	0.044	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.056	-0.009	14.881	0.019	0.019	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.041	-0.014	20.058	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.012	0.008	23.079	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.051	-0.035	19.280	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.001	0.004	20.462	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.894	0.940	21.976	-0.014	-0.014	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.863	-0.936	23.839	0.047	0.047	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.013	-0.012	18.296	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.065	-0.027	22.878	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.098	-0.040	25.468	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.097	-0.052	25.891	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.017	0.010	24.904	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.055	0.018	16.944	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.027	-0.018	20.652	0.029	0.029	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.022	-0.001	20.552	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.892	0.955	17.155	-0.131	-0.131	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.035	0.021	13.479	-0.022	-0.022	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.026	-0.018	11.997	0.056	0.056	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.028	-0.015	6.922	-0.087	-0.087	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.025	-0.001	9.942	-0.109	-0.109	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.004	0.007	12.407	0.021	0.021	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.009	-0.007	15.567	0.036	0.036	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.004	-0.006	18.171	0.008	0.008	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.013	-0.013	17.758	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.825	-0.871	15.834	-0.248	-0.248	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.753	-0.837	17.446	-0.193	-0.193	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.775	-0.871	17.946	-0.277	-0.277	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.038	-0.007	11.894	-0.063	-0.063	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.014	-0.010	15.697	0.045	0.045	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.066	0.005	15.172	-0.066	-0.066	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.003	0.003	14.913	-0.038	-0.038	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.722	-0.804	13.703	-0.555	-0.555	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.002	0.001	9.920	-0.163	-0.163	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.020	0.007	9.812	-0.163	-0.163	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.853	0.926	10.958	0.527	0.527	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.036	-0.027	6.233	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.033	-0.006	5.993	-0.797	-0.797	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.020	-0.006	7.400	0.402	0.402	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.022	0.003	8.560	0.106	0.106	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.009	0.012	10.132	0.144	0.144	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.026	-0.019	12.175	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.022	-0.016	15.361	0.010	0.010	0.000	0.000	0.000	0.000
306	A	306	GLN	0	0.017	0.024	19.079	0.036	0.036	0.000	0.000	0.000	0.000
307	A	501	HOH	0	-0.035	-0.036	23.757	0.010	0.010	0.000	0.000	0.000	0.000
308	A	502	HOH	0	0.016	0.010	25.215	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	503	HOH	0	0.004	-0.025	17.709	-0.017	-0.017	0.000	0.000	0.000	0.000
310	A	505	HOH	0	-0.021	-0.023	37.240	0.003	0.003	0.000	0.000	0.000	0.000
311	A	507	HOH	0	-0.007	-0.014	23.578	0.006	0.006	0.000	0.000	0.000	0.000
312	A	510	HOH	0	-0.011	-0.019	32.112	0.003	0.003	0.000	0.000	0.000	0.000
313	A	511	HOH	0	-0.050	-0.041	43.172	0.002	0.002	0.000	0.000	0.000	0.000
314	A	513	HOH	0	0.031	0.016	35.031	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	515	HOH	0	0.037	0.023	41.656	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	517	HOH	0	-0.022	-0.009	18.736	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	520	HOH	0	-0.008	-0.012	14.149	-0.029	-0.029	0.000	0.000	0.000	0.000
318	A	521	HOH	0	-0.003	-0.022	29.237	0.001	0.001	0.000	0.000	0.000	0.000
319	A	522	HOH	0	0.002	-0.001	39.410	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	523	HOH	0	0.034	0.022	34.828	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	526	HOH	0	-0.035	-0.030	39.522	0.000	0.000	0.000	0.000	0.000	0.000
322	A	527	HOH	0	-0.018	-0.032	16.353	-0.019	-0.019	0.000	0.000	0.000	0.000
323	A	528	HOH	0	-0.020	-0.029	17.696	0.005	0.005	0.000	0.000	0.000	0.000
324	A	529	HOH	0	-0.025	-0.030	33.364	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	530	HOH	0	-0.023	-0.023	35.376	0.003	0.003	0.000	0.000	0.000	0.000
326	A	531	HOH	0	-0.019	-0.029	16.196	-0.022	-0.022	0.000	0.000	0.000	0.000
327	A	532	HOH	0	-0.023	-0.024	29.963	0.001	0.001	0.000	0.000	0.000	0.000
328	A	536	HOH	0	-0.053	-0.037	31.855	0.004	0.004	0.000	0.000	0.000	0.000
329	A	538	HOH	0	-0.041	-0.042	41.393	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER )