FMO DATABASE

FMODB ID: 7JV4K

Calculation Name: 5RF8-A-Xray108

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: 2020-04-16

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 the main chain for 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	-4399907.538869
FMO2-HF: Nuclear repulsion	4275660.217687
FMO2-HF: Total energy	-124247.321182
FMO2-MP2: Total energy	-124596.162519

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.
-36.856	-34.073	22.404	-7.981	-17.207	-0.019

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.
-36.856	-34.073	22.404	-7.981	-17.207	0.019

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 : 0.018 / q_NPA : 0.009

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	0.014	0.009	44.398	-0.002	-0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.055	-0.021	41.759	0.007	0.007	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.006	-0.006	33.652	0.003	0.003	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.939	0.954	35.535	0.016	0.016	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.891	0.952	27.201	0.127	0.127	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.019	0.005	31.976	0.014	0.014	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.029	0.025	29.862	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.003	-0.014	29.292	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.007	-0.002	32.508	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.029	-0.015	31.596	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.038	0.034	32.838	0.025	0.025	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.839	0.910	33.700	-0.180	-0.180	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.045	0.026	27.708	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.844	-0.909	30.655	0.276	0.276	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.072	-0.024	32.485	0.022	0.022	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.031	-0.017	29.549	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.050	0.019	25.153	0.040	0.040	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.018	-0.008	26.964	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.004	0.000	26.536	0.027	0.027	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.018	22.385	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.040	0.022	23.335	0.036	0.036	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.036	-0.001	19.931	0.010	0.010	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.011	0.002	21.106	0.077	0.077	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.001	-0.015	20.989	-0.085	-0.085	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	0.008	17.411	-0.133	-0.133	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.018	-0.024	20.609	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.044	-0.021	17.734	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.063	-0.036	22.012	-0.115	-0.115	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.034	0.014	22.205	0.109	0.109	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.010	-0.007	24.215	-0.085	-0.085	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.017	-0.010	25.864	0.035	0.035	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.016	-0.013	26.620	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.794	-0.888	29.891	0.441	0.441	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.857	-0.905	31.610	0.534	0.534	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.001	-0.001	25.387	0.049	0.049	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.007	24.729	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.017	0.016	21.451	0.104	0.104	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.021	-0.003	18.978	-0.106	-0.106	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.034	0.020	15.194	0.102	0.102	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.857	0.908	8.097	-5.122	-5.122	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.036	-0.046	11.679	0.070	0.070	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.022	0.013	13.394	-0.110	-0.110	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.063	-0.043	13.638	-0.188	-0.188	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.092	-0.032	10.794	0.116	0.116	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.007	-0.007	14.212	-0.206	-0.206	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.012	-0.027	13.742	0.299	0.299	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.867	-0.919	12.857	2.017	2.017	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.803	-0.893	11.461	3.380	3.380	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.008	0.007	9.334	1.329	1.329	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.017	0.013	7.726	1.385	1.385	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.086	-0.056	5.263	3.788	3.788	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.017	0.037	5.311	-1.020	-1.020	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.010	-0.011	6.619	2.370	2.370	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.031	-0.037	7.436	-1.725	-1.725	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.844	-0.910	11.126	1.979	1.979	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.863	-0.925	12.710	2.466	2.466	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.055	-0.041	11.400	-0.412	-0.412	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	-0.003	14.880	-0.373	-0.373	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.001	0.015	16.972	-0.300	-0.300	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.864	0.940	18.394	-1.764	-1.764	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.867	0.957	17.677	-1.994	-1.994	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.011	0.001	21.667	-0.055	-0.055	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.050	0.030	24.829	0.094	0.094	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.048	0.040	26.714	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.041	-0.021	23.715	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	0.005	19.709	0.063	0.063	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.014	0.002	24.933	-0.081	-0.081	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.026	0.017	26.253	0.034	0.034	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.058	-0.033	28.531	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.075	0.036	30.695	0.012	0.012	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.024	0.012	33.203	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.028	-0.021	34.473	0.037	0.037	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.013	0.007	36.177	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.016	0.023	31.113	0.060	0.060	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.020	0.014	30.960	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.920	0.967	31.786	-0.455	-0.455	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.019	0.012	26.311	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.065	-0.049	29.741	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.014	-0.009	27.473	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.017	-0.001	20.748	0.077	0.077	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.014	0.007	20.802	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.011	0.021	13.145	0.126	0.126	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.028	0.027	16.955	-0.106	-0.106	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.042	-0.021	12.791	0.089	0.089	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.030	0.000	10.032	0.658	0.658	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.012	0.016	12.633	-0.037	-0.037	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.025	-0.014	16.409	0.084	0.084	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.885	0.943	18.863	-1.126	-1.126	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.002	-0.011	22.068	0.026	0.026	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.854	0.927	24.940	-0.635	-0.635	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.010	-0.005	28.323	0.019	0.019	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.888	-0.952	31.140	0.464	0.464	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.051	-0.027	34.298	-0.046	-0.046	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.025	-0.002	34.283	0.027	0.027	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.026	-0.020	32.195	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.006	-0.002	35.009	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.896	0.954	35.840	-0.343	-0.343	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.006	0.005	32.396	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.044	-0.008	32.377	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.884	0.908	33.867	-0.159	-0.159	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.062	-0.052	27.628	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.948	0.969	28.334	-0.172	-0.172	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.019	0.014	22.947	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.005	-0.001	23.599	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.837	0.903	12.879	-0.159	-0.159	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.051	-0.024	19.396	-0.041	-0.041	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.058	0.018	18.977	-0.068	-0.068	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.008	17.267	0.031	0.031	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.011	-0.005	19.170	0.017	0.017	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.068	-0.033	21.904	0.065	0.065	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.017	-0.031	22.299	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.003	0.002	18.972	0.037	0.037	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.001	0.007	24.962	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.010	21.513	0.038	0.038	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.000	0.010	24.681	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.052	0.046	24.331	0.059	0.059	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.041	-0.006	24.739	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.057	0.023	23.378	0.045	0.045	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.008	0.007	26.087	0.012	0.012	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.030	0.013	27.049	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.070	-0.022	28.623	-0.045	-0.045	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.003	-0.022	29.518	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.084	-0.035	27.912	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.030	0.004	29.109	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.008	28.262	0.026	0.026	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.001	-0.002	22.288	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.014	0.015	26.316	0.047	0.047	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.023	0.003	20.938	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.032	0.014	21.349	0.021	0.021	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.021	0.022	15.865	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.721	0.815	15.538	0.455	0.455	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.025	0.004	16.177	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.023	0.025	11.909	0.044	0.044	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.002	-0.021	11.250	-0.245	-0.245	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.031	-0.016	10.510	0.065	0.065	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.010	-0.008	13.008	0.088	0.088	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.893	0.942	15.792	0.447	0.447	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.008	0.002	18.008	0.042	0.042	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.032	-0.026	19.891	-0.044	-0.044	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.026	-0.016	18.098	0.053	0.053	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.064	0.048	19.698	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.056	0.022	18.636	0.114	0.114	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.044	0.017	20.632	-0.061	-0.061	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.022	-0.017	20.318	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.025	0.003	16.352	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.060	0.013	18.732	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.033	-0.012	20.498	-0.084	-0.084	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.031	-0.027	20.672	0.030	0.030	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.018	-0.020	21.868	-0.060	-0.060	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.036	23.034	0.034	0.034	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.005	-0.012	25.777	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.052	-0.020	28.547	0.033	0.033	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.934	-0.953	32.154	0.075	0.075	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.063	0.027	34.520	0.018	0.018	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.857	-0.912	37.411	0.174	0.174	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.022	-0.005	31.916	0.028	0.028	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	0.000	28.581	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.020	-0.005	27.082	0.023	0.023	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.055	0.013	23.871	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.001	0.013	21.372	0.010	0.010	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.010	0.019	15.062	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.030	0.041	17.444	0.062	0.062	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.023	0.009	15.171	0.042	0.042	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.011	0.001	12.451	0.449	0.449	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.005	0.007	6.732	0.596	0.596	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.866	-0.913	12.228	-0.136	-0.136	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.019	-0.004	7.037	0.080	0.080	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.013	-0.004	7.807	0.162	0.162	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.042	-0.027	10.690	0.079	0.079	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.025	0.024	12.745	0.064	0.064	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.036	-0.003	11.664	0.078	0.078	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.031	-0.032	12.692	-0.028	-0.028	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.047	0.022	9.794	-0.200	-0.200	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.016	-0.004	11.660	0.342	0.342	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.020	0.007	12.226	-0.113	-0.113	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.732	-0.851	14.342	0.515	0.515	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.013	-0.021	17.309	0.161	0.161	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.981	-0.977	18.090	0.648	0.648	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.002	0.000	15.230	0.150	0.150	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.014	-0.014	12.343	0.480	0.480	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.055	0.007	9.027	-0.124	-0.124	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.063	-0.021	11.025	-0.206	-0.206	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.040	0.007	10.008	-0.133	-0.133	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.042	-0.020	5.200	0.491	0.491	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.046	-0.009	4.203	-1.922	-1.627	0.000	-0.041	-0.255	0.000
186	A	186	VAL	0	0.028	0.018	2.564	-0.525	0.934	2.161	-0.641	-2.979	0.002
187	A	187	ASP	-1	-0.704	-0.786	5.477	5.128	5.128	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.857	0.925	1.893	-29.737	-31.218	10.325	-3.113	-5.731	0.035
189	A	189	GLN	0	-0.002	0.002	6.035	-1.844	-1.844	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.011	-0.016	2.700	-2.618	-1.698	3.726	-1.033	-3.614	0.005
191	A	191	ALA	0	-0.002	-0.001	4.208	-1.143	-0.689	0.000	-0.156	-0.298	0.000
192	A	192	GLN	0	0.024	0.018	2.030	-14.185	-13.265	6.184	-2.946	-4.158	-0.023
193	A	193	ALA	0	0.010	0.014	3.748	2.110	2.326	0.008	-0.051	-0.172	0.000
194	A	194	ALA	0	0.026	0.020	6.332	-0.484	-0.484	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.001	-0.001	9.058	0.047	0.047	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.005	-0.009	11.342	0.068	0.068	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.822	-0.887	15.099	-0.634	-0.634	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.014	-0.033	16.713	0.046	0.046	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.016	-0.009	19.742	0.036	0.036	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.019	-0.001	21.176	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.001	-0.038	24.004	0.043	0.043	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	0.006	26.665	0.028	0.028	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.007	-0.013	25.270	0.037	0.037	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.003	0.021	27.524	0.024	0.024	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.008	-0.001	30.082	0.020	0.020	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.012	0.012	31.735	0.019	0.019	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.012	0.002	31.946	0.011	0.011	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.009	33.731	0.011	0.011	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.038	36.196	0.007	0.007	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.033	0.022	36.229	0.011	0.011	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.007	-0.007	37.645	0.012	0.012	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.015	0.019	39.361	0.009	0.009	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.001	0.007	40.100	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.070	-0.047	40.478	0.016	0.016	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.023	-0.006	43.361	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.829	-0.899	40.741	-0.100	-0.100	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.847	0.890	42.113	0.072	0.072	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.046	-0.029	38.459	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.027	0.013	39.288	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.005	41.249	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.003	0.006	40.724	0.007	0.007	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.924	0.953	44.456	0.123	0.123	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.041	-0.014	42.143	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.054	-0.007	41.851	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.043	-0.042	36.905	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.025	0.013	38.240	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.080	0.040	32.807	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.005	0.002	33.298	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.821	-0.879	33.540	-0.284	-0.284	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.023	0.009	29.890	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.033	0.001	29.456	-0.022	-0.022	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.020	0.009	29.124	-0.033	-0.033	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.013	-0.008	29.943	-0.026	-0.026	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.015	-0.004	27.150	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.018	0.013	24.655	-0.047	-0.047	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.898	0.966	24.999	0.365	0.365	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.037	-0.028	26.477	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.041	-0.008	20.977	-0.051	-0.051	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.017	-0.001	22.430	0.011	0.011	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.857	-0.893	20.209	-0.646	-0.646	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.015	0.001	23.209	0.046	0.046	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.019	-0.007	26.274	0.012	0.012	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.030	-0.003	27.450	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.014	-0.028	30.296	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.864	-0.924	29.834	-0.192	-0.192	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.006	-0.001	26.100	0.016	0.016	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.023	-0.011	31.248	0.014	0.014	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.838	-0.909	34.878	-0.132	-0.132	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.059	-0.028	30.247	0.016	0.016	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.038	-0.017	32.722	0.014	0.014	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.043	0.034	35.911	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.008	-0.020	37.888	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.002	0.009	35.736	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.052	-0.030	39.931	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.016	41.570	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.038	-0.014	42.251	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.046	-0.045	42.147	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.020	0.026	44.934	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.022	0.003	41.701	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.062	0.057	42.048	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.065	0.025	35.905	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.019	-0.016	36.824	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.782	-0.873	39.063	-0.157	-0.157	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.020	0.014	36.612	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.058	-0.035	35.140	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.011	0.019	35.919	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.006	-0.010	38.579	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.006	-0.001	30.687	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.857	0.930	34.121	0.249	0.249	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.853	-0.942	35.148	-0.236	-0.236	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.002	0.008	34.723	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.064	-0.023	29.361	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.099	-0.042	32.769	-0.023	-0.023	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.078	-0.047	35.170	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.013	0.019	34.476	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.018	-0.013	34.374	0.011	0.011	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.048	-0.016	37.073	0.020	0.020	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.013	0.010	38.215	0.010	0.010	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.854	0.938	39.404	0.171	0.171	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.003	-0.015	37.028	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.003	0.019	35.937	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.014	-0.003	36.037	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.039	-0.010	36.244	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.023	-0.018	31.147	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.018	0.000	33.344	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.048	-0.016	27.112	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.001	-0.017	29.446	0.021	0.021	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.788	-0.871	28.190	-0.191	-0.191	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.719	-0.814	23.365	-0.350	-0.350	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.788	-0.880	21.642	-0.253	-0.253	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.042	-0.021	26.023	0.039	0.039	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.041	0.028	26.818	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	0.001	29.358	0.015	0.015	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.014	0.012	30.155	0.012	0.012	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.729	-0.808	29.201	-0.032	-0.032	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.015	-0.001	32.703	0.013	0.013	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.047	0.022	35.295	0.008	0.008	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.901	0.973	31.042	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.001	-0.020	34.700	0.005	0.005	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.074	-0.039	37.924	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.080	-0.060	40.356	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.014	0.008	41.052	0.005	0.005	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.072	-0.043	38.619	0.007	0.007	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.929	-0.956	39.462	0.089	0.089	0.000	0.000	0.000	0.000
305	A	524	HOH	0	-0.010	-0.029	25.504	0.012	0.012	0.000	0.000	0.000	0.000
306	A	542	HOH	0	-0.026	-0.035	30.485	0.017	0.017	0.000	0.000	0.000	0.000
307	A	564	HOH	0	-0.046	-0.034	41.601	0.000	0.000	0.000	0.000	0.000	0.000
308	A	573	HOH	0	-0.037	-0.033	20.727	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	575	HOH	0	-0.008	-0.025	29.232	0.015	0.015	0.000	0.000	0.000	0.000
310	A	577	HOH	0	-0.013	-0.008	29.632	-0.016	-0.016	0.000	0.000	0.000	0.000
311	A	590	HOH	0	-0.038	-0.041	19.459	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	591	HOH	0	-0.005	-0.003	30.621	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	598	HOH	0	-0.055	-0.047	16.468	-0.105	-0.105	0.000	0.000	0.000	0.000
314	A	604	HOH	0	-0.023	-0.030	21.121	0.036	0.036	0.000	0.000	0.000	0.000
315	A	611	HOH	0	-0.004	-0.011	6.497	0.206	0.206	0.000	0.000	0.000	0.000
316	A	612	HOH	0	-0.041	-0.039	11.756	-0.083	-0.083	0.000	0.000	0.000	0.000
317	A	613	HOH	0	-0.014	-0.017	8.525	0.088	0.088	0.000	0.000	0.000	0.000
318	A	626	HOH	0	-0.023	-0.033	28.306	0.011	0.011	0.000	0.000	0.000	0.000
319	A	639	HOH	0	-0.025	-0.048	29.346	0.005	0.005	0.000	0.000	0.000	0.000
320	A	654	HOH	0	-0.015	-0.024	11.008	0.105	0.105	0.000	0.000	0.000	0.000
321	A	656	HOH	0	-0.018	-0.016	42.917	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	675	HOH	0	-0.009	-0.007	30.326	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	676	HOH	0	0.000	-0.006	6.589	-0.104	-0.104	0.000	0.000	0.000	0.000
324	A	688	HOH	0	-0.010	-0.047	6.966	0.166	0.166	0.000	0.000	0.000	0.000
325	A	692	HOH	0	0.004	-0.007	8.661	-0.091	-0.091	0.000	0.000	0.000	0.000
326	A	700	HOH	0	-0.012	-0.011	32.610	0.005	0.005	0.000	0.000	0.000	0.000
327	A	718	HOH	0	0.005	-0.006	36.170	0.001	0.001	0.000	0.000	0.000	0.000
328	A	720	HOH	0	0.031	0.023	33.656	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	727	HOH	0	0.016	0.004	25.994	0.006	0.006	0.000	0.000	0.000	0.000
330	A	729	HOH	0	0.034	0.020	40.836	-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 )