FMO DATABASE

FMODB ID: Q86JY

Calculation Name: 5RF8-A-Xray170

Preferred Name:

Target Type:

Ligand Name: 4-amino-n-(pyridin-2-yl)benzenesulfonamide

ligand 3-letter code: SFY

PDB ID: 5RF8

Chain ID: A

ChEMBL ID:

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	331
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4398987.703505
FMO2-HF: Nuclear repulsion	4274741.283726
FMO2-HF: Total energy	-124246.419779
FMO2-MP2: Total energy	-124595.241113

3D Structure

Snapshot

Ligand structure

SFY

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.
-31.793	-20.808	12.900	-6.523	-17.361	-0.020

Interactive mode: IFIE and PIEDA for fragment #331(A:404:SFY )

Summations of interaction energy for fragment #331(A:404:SFY )

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.
-31.793	-20.808	12.9	-6.523	-17.361	0.02

Interaction energy analysis for fragmet #331(A:404:SFY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.006

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	0.031	0.009	43.966	-0.002	-0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.063	-0.019	41.380	0.007	0.007	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.011	-0.005	33.316	0.005	0.005	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.934	0.952	35.192	-0.005	-0.005	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.936	0.980	26.577	0.088	0.088	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.027	0.000	31.604	0.013	0.013	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.030	0.019	29.513	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.013	-0.021	29.058	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.013	0.003	32.116	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.022	-0.020	31.198	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.031	32.571	0.027	0.027	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.911	0.940	33.609	-0.223	-0.223	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.045	0.029	27.630	0.025	0.025	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.841	-0.911	30.644	0.322	0.322	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.071	-0.021	32.398	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.033	-0.018	29.284	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.054	0.009	24.892	0.050	0.050	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.018	-0.008	26.272	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.022	0.006	25.911	0.026	0.026	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.022	-0.019	21.747	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.018	-0.004	22.822	0.018	0.018	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.037	-0.008	19.611	0.019	0.019	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.025	-0.005	20.835	0.067	0.067	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.006	-0.013	21.012	-0.079	-0.079	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.029	0.013	17.073	-0.150	-0.150	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.015	0.010	20.330	0.013	0.013	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.048	-0.015	17.210	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.052	-0.024	21.383	-0.125	-0.125	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.034	0.013	21.490	0.129	0.129	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.010	-0.006	23.575	-0.096	-0.096	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.023	-0.011	25.443	0.040	0.040	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.018	-0.014	26.385	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.804	-0.893	29.544	0.521	0.521	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.920	-0.952	31.207	0.601	0.601	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.026	-0.014	24.826	0.058	0.058	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.004	-0.008	23.807	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.013	0.012	21.070	0.116	0.116	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.014	-0.007	18.289	-0.129	-0.129	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.035	0.024	14.518	0.139	0.139	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.846	0.897	7.561	-6.434	-6.434	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.060	-0.043	11.100	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.019	0.012	12.865	-0.181	-0.181	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.062	-0.049	13.369	-0.226	-0.226	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.106	-0.033	10.534	0.101	0.101	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.031	0.032	14.028	-0.186	-0.186	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.024	-0.011	13.760	0.296	0.296	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.902	-0.967	13.043	1.720	1.720	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.811	-0.902	11.680	2.965	2.965	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.001	0.006	8.982	1.196	1.196	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.009	0.012	7.800	1.385	1.385	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.104	-0.050	5.615	3.448	3.448	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.031	0.050	5.219	-0.935	-0.935	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.034	0.027	6.559	2.137	2.137	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.030	-0.039	6.927	-1.820	-1.820	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.857	-0.925	10.754	2.090	2.090	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.886	-0.948	12.573	2.230	2.230	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.055	-0.038	11.348	-0.402	-0.402	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.012	-0.007	14.737	-0.377	-0.377	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.014	0.021	16.635	-0.322	-0.322	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.863	0.938	18.544	-1.614	-1.614	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.896	0.964	18.501	-1.745	-1.745	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.023	0.000	21.376	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.063	0.042	24.420	0.101	0.101	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.037	0.043	26.231	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.039	-0.008	23.356	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.008	0.003	19.251	0.060	0.060	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.004	0.009	24.453	-0.078	-0.078	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.027	0.014	25.625	0.038	0.038	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.029	-0.014	27.939	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.069	0.031	30.065	0.016	0.016	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.023	0.008	32.534	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.040	-0.036	33.890	0.034	0.034	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.011	0.015	35.166	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.028	-0.010	30.725	0.073	0.073	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.026	0.020	30.141	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.932	0.975	31.198	-0.488	-0.488	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.020	0.014	25.752	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.067	-0.052	29.132	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.033	-0.019	26.860	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.011	0.005	20.317	0.063	0.063	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.018	0.001	20.315	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.034	0.043	12.846	0.187	0.187	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.024	0.019	16.440	-0.133	-0.133	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.049	-0.023	12.199	0.137	0.137	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.030	-0.008	9.810	0.782	0.782	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.006	0.013	12.207	-0.083	-0.083	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.014	-0.008	15.812	0.092	0.092	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.885	0.943	18.084	-1.329	-1.329	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.006	-0.008	21.430	0.019	0.019	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.979	1.004	24.211	-0.727	-0.727	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.004	-0.008	27.576	0.013	0.013	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.918	-0.962	30.421	0.498	0.498	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.040	-0.016	33.554	-0.050	-0.050	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.023	-0.004	33.499	0.031	0.031	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.032	-0.027	31.780	-0.055	-0.055	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.011	-0.005	34.447	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.897	0.948	35.616	-0.377	-0.377	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.001	0.008	32.297	0.014	0.014	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.047	-0.005	32.203	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.895	0.919	33.603	-0.211	-0.211	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.051	-0.043	27.522	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.957	0.972	27.932	-0.258	-0.258	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.014	0.016	22.565	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.000	-0.005	23.177	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.832	0.898	12.478	-0.403	-0.403	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.055	-0.029	19.073	-0.052	-0.052	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.045	0.012	18.502	-0.068	-0.068	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	0.004	16.662	0.028	0.028	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.020	-0.001	18.578	0.016	0.016	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.056	-0.026	21.330	0.067	0.067	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.029	-0.034	21.767	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.001	-0.004	18.636	0.043	0.043	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.004	-0.005	24.528	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.016	0.013	21.182	0.048	0.048	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	0.014	24.329	-0.034	-0.034	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.043	0.043	24.108	0.067	0.067	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.026	0.006	24.552	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.045	0.025	23.190	0.052	0.052	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.001	0.003	25.558	0.014	0.014	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.026	0.011	26.440	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.065	-0.025	27.987	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.022	29.317	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.071	-0.029	27.839	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.023	0.005	28.903	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.006	27.975	0.031	0.031	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.002	0.003	21.894	-0.035	-0.035	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.018	0.026	25.961	0.054	0.054	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.003	0.019	20.532	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.012	-0.003	20.875	0.021	0.021	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.018	0.028	15.308	-0.076	-0.076	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.732	0.839	15.074	0.439	0.439	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.023	0.007	15.643	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.017	0.026	11.419	0.062	0.062	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.005	-0.021	10.641	-0.284	-0.284	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.038	-0.026	10.196	0.090	0.090	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.001	-0.009	12.587	0.097	0.097	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.903	0.947	15.503	0.460	0.460	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.028	0.016	17.775	0.041	0.041	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.059	-0.041	19.656	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.008	-0.015	17.787	0.062	0.062	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.063	0.048	19.613	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.055	0.019	18.736	0.109	0.109	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.037	0.014	20.229	-0.065	-0.065	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.021	-0.019	20.169	0.018	0.018	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.031	0.005	16.529	0.009	0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.058	0.006	18.472	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.040	-0.024	20.020	-0.095	-0.095	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.024	-0.022	20.540	0.049	0.049	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.013	-0.017	21.715	-0.074	-0.074	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.032	-0.034	22.724	0.043	0.043	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.018	0.001	25.200	-0.062	-0.062	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.016	28.258	0.036	0.036	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.943	-0.953	31.894	0.120	0.120	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.070	0.028	34.194	0.015	0.015	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.881	-0.930	37.240	0.219	0.219	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.068	-0.026	31.484	0.031	0.031	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.015	-0.009	28.360	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.017	-0.006	26.571	0.031	0.031	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.049	0.012	23.580	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.006	0.002	20.930	0.012	0.012	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.030	0.008	14.660	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.026	0.043	17.316	0.053	0.053	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.026	0.016	14.713	0.090	0.090	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.025	-0.007	12.245	0.501	0.501	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.009	0.011	6.753	0.745	0.745	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.879	-0.933	12.130	-0.126	-0.126	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.017	-0.004	7.158	0.066	0.066	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.016	-0.003	7.965	0.157	0.157	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.042	-0.024	10.812	0.074	0.074	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.024	0.021	12.786	0.064	0.064	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.035	-0.001	11.500	0.083	0.083	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.036	-0.020	12.585	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.047	0.020	9.435	-0.226	-0.226	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.020	-0.003	11.321	0.372	0.372	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.020	0.005	11.962	-0.113	-0.113	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.763	-0.869	14.138	0.731	0.731	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.014	-0.032	17.026	0.185	0.185	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.984	-0.978	17.659	0.828	0.828	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.003	-0.005	14.936	0.183	0.183	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.003	-0.003	11.901	0.722	0.722	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.051	0.005	8.659	-0.215	-0.215	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.073	-0.031	10.704	-0.248	-0.248	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.034	0.002	9.462	-0.155	-0.155	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.041	-0.020	4.713	0.593	0.669	0.000	-0.004	-0.071	0.000
185	A	185	PHE	0	-0.052	-0.012	3.737	-2.833	-2.291	0.005	-0.135	-0.411	-0.001
186	A	186	VAL	0	0.020	0.011	2.415	-1.365	1.053	3.198	-1.102	-4.515	0.005
187	A	187	ASP	-1	-0.692	-0.820	5.512	6.255	6.255	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.862	0.918	2.397	-24.729	-20.156	3.195	-2.290	-5.479	0.026
189	A	189	GLN	0	-0.015	-0.001	5.710	-1.957	-1.915	0.000	-0.002	-0.040	0.000
190	A	190	THR	0	-0.008	-0.016	2.302	-1.204	-1.950	4.625	-0.826	-3.053	0.004
191	A	191	ALA	0	-0.003	-0.001	4.690	-0.769	-0.542	0.000	-0.052	-0.175	0.000
192	A	192	GLN	0	0.021	0.009	2.279	-13.112	-9.445	1.870	-2.079	-3.458	-0.014
193	A	193	ALA	0	0.003	0.009	3.685	2.212	2.398	0.007	-0.033	-0.159	0.000
194	A	194	ALA	0	0.030	0.019	6.125	-0.658	-0.658	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.009	-0.005	8.812	0.075	0.075	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.000	-0.013	11.017	0.078	0.078	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.820	-0.894	14.785	-0.648	-0.648	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.027	-0.045	16.367	0.060	0.060	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.002	0.001	19.343	0.039	0.039	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	0.002	20.666	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.002	-0.041	23.517	0.041	0.041	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.005	0.001	26.229	0.027	0.027	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.009	-0.013	24.769	0.037	0.037	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.011	0.016	27.099	0.021	0.021	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.005	-0.002	29.626	0.018	0.018	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.011	0.009	31.235	0.018	0.018	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.007	0.001	31.459	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.016	0.012	33.276	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.029	-0.042	35.709	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.040	0.025	35.818	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.009	0.000	37.255	0.011	0.011	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.015	0.013	38.939	0.008	0.008	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.032	-0.007	39.814	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.069	-0.051	39.977	0.015	0.015	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.035	-0.010	42.936	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.809	-0.888	40.334	-0.083	-0.083	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.869	0.905	41.709	0.056	0.056	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.056	-0.033	38.306	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.011	0.007	38.929	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.006	0.009	40.859	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.002	0.011	40.235	0.008	0.008	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.917	0.948	44.053	0.111	0.111	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.048	-0.016	41.653	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.060	0.005	41.374	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.046	-0.034	36.425	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.015	0.020	37.660	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.081	0.037	32.200	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.003	-0.010	32.804	-0.028	-0.028	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.824	-0.888	33.086	-0.265	-0.265	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.017	0.003	29.410	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.047	0.002	28.976	-0.024	-0.024	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.033	0.005	28.695	-0.034	-0.034	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.008	-0.007	29.574	-0.027	-0.027	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.007	-0.008	26.657	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.024	0.015	24.484	-0.048	-0.048	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.900	0.966	24.660	0.342	0.342	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.040	-0.028	26.202	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.025	0.001	20.808	-0.033	-0.033	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.003	-0.006	22.054	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.871	-0.897	19.645	-0.619	-0.619	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.004	0.014	22.674	0.045	0.045	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.033	-0.011	25.761	0.016	0.016	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.030	0.003	26.852	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.025	-0.012	29.716	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.830	-0.905	29.244	-0.118	-0.118	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.028	-0.017	25.435	0.015	0.015	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.034	-0.020	30.656	0.012	0.012	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.844	-0.922	34.209	-0.089	-0.089	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.063	-0.030	29.511	0.015	0.015	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.044	-0.022	32.310	0.012	0.012	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.041	0.033	35.338	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.003	-0.018	37.297	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.004	0.009	35.338	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.055	-0.024	39.382	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.017	-0.016	41.019	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.039	-0.014	41.445	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.050	-0.041	41.597	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.025	0.028	44.416	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.012	0.006	41.051	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.057	0.040	41.520	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.064	0.025	35.412	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.033	-0.025	36.356	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.807	-0.895	38.550	-0.135	-0.135	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.018	0.017	36.202	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.051	-0.028	34.449	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.009	0.020	35.477	-0.017	-0.017	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.010	-0.009	38.169	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.011	0.000	30.175	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.890	0.935	33.736	0.218	0.218	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.926	-0.979	34.758	-0.213	-0.213	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.025	-0.006	34.371	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.059	-0.021	29.232	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.086	-0.035	32.449	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.023	-0.009	34.882	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.001	0.011	34.219	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.006	-0.007	34.029	0.011	0.011	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.056	-0.031	36.814	0.014	0.014	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.004	0.002	38.014	0.010	0.010	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.888	0.963	39.167	0.157	0.157	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.013	-0.017	37.077	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.002	0.014	35.410	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.007	-0.006	35.705	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.040	-0.010	35.917	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.025	-0.020	30.940	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.011	-0.005	33.090	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.043	-0.017	26.967	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.007	-0.014	29.025	0.023	0.023	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.834	-0.903	27.837	-0.181	-0.181	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.725	-0.836	22.962	-0.322	-0.322	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.818	-0.909	21.243	-0.209	-0.209	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.043	-0.021	25.584	0.042	0.042	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.030	0.029	26.271	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.050	0.000	28.827	0.013	0.013	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.014	0.011	29.887	0.010	0.010	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.781	-0.860	28.718	0.014	0.014	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.013	-0.002	32.185	0.010	0.010	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.031	0.012	34.789	0.006	0.006	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.934	0.977	31.082	-0.060	-0.060	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.017	0.001	34.450	0.005	0.005	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.070	-0.039	37.443	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.077	-0.031	39.860	0.003	0.003	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.003	0.014	40.559	0.004	0.004	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.066	-0.040	38.002	0.007	0.007	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.943	-0.963	38.969	0.129	0.129	0.000	0.000	0.000	0.000
305	A	524	HOH	0	-0.007	-0.026	25.337	0.015	0.015	0.000	0.000	0.000	0.000
306	A	542	HOH	0	-0.013	-0.022	30.015	0.018	0.018	0.000	0.000	0.000	0.000
307	A	564	HOH	0	-0.055	-0.047	40.972	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	573	HOH	0	-0.037	-0.044	20.471	0.006	0.006	0.000	0.000	0.000	0.000
309	A	575	HOH	0	-0.008	-0.030	29.048	0.018	0.018	0.000	0.000	0.000	0.000
310	A	577	HOH	0	-0.041	-0.031	29.466	-0.017	-0.017	0.000	0.000	0.000	0.000
311	A	590	HOH	0	-0.025	-0.027	19.144	0.006	0.006	0.000	0.000	0.000	0.000
312	A	591	HOH	0	0.036	0.020	29.989	-0.016	-0.016	0.000	0.000	0.000	0.000
313	A	598	HOH	0	-0.068	-0.048	16.329	-0.117	-0.117	0.000	0.000	0.000	0.000
314	A	604	HOH	0	0.022	0.022	20.534	0.045	0.045	0.000	0.000	0.000	0.000
315	A	611	HOH	0	-0.006	-0.012	6.158	0.184	0.184	0.000	0.000	0.000	0.000
316	A	612	HOH	0	-0.033	-0.035	10.847	-0.131	-0.131	0.000	0.000	0.000	0.000
317	A	613	HOH	0	-0.004	-0.007	8.113	0.098	0.098	0.000	0.000	0.000	0.000
318	A	626	HOH	0	-0.018	-0.021	27.911	0.010	0.010	0.000	0.000	0.000	0.000
319	A	639	HOH	0	-0.008	-0.022	28.841	0.005	0.005	0.000	0.000	0.000	0.000
320	A	654	HOH	0	-0.006	-0.009	10.617	0.121	0.121	0.000	0.000	0.000	0.000
321	A	656	HOH	0	-0.001	0.000	42.242	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	675	HOH	0	-0.002	-0.008	30.004	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	676	HOH	0	0.006	0.001	6.087	-0.274	-0.274	0.000	0.000	0.000	0.000
324	A	688	HOH	0	0.019	-0.003	6.451	0.280	0.280	0.000	0.000	0.000	0.000
325	A	692	HOH	0	0.009	0.001	8.250	-0.164	-0.164	0.000	0.000	0.000	0.000
326	A	700	HOH	0	-0.001	-0.002	32.265	0.002	0.002	0.000	0.000	0.000	0.000
327	A	718	HOH	0	0.026	0.016	36.164	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	720	HOH	0	0.033	0.022	33.045	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	727	HOH	0	0.025	0.015	24.734	0.010	0.010	0.000	0.000	0.000	0.000
330	A	729	HOH	0	0.033	0.018	39.947	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:404:SFY )