FMO DATABASE

FMODB ID: LL469

Calculation Name: 5REF-A-Xray170

Preferred Name:

Target Type:

Ligand Name: methyl 3-(methylsulfonylamino)benzoate

ligand 3-letter code: 6SU

PDB ID: 5REF

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	340
LigandCharge	6SU=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4461857.915074
FMO2-HF: Nuclear repulsion	4336963.178908
FMO2-HF: Total energy	-124894.736165
FMO2-MP2: Total energy	-125245.316882

3D Structure

Snapshot

Ligand structure

6SU

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.
33.491	25.474	59.850	-16.659	-35.173	-0.021

Interactive mode: IFIE and PIEDA for fragment #340(A:404:6SU )

Summations of interaction energy for fragment #340(A:404:6SU )

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.
33.491	25.474	59.85	-16.659	-35.173	0.021

Interaction energy analysis for fragmet #340(A:404:6SU )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.979 / q_NPA : -0.977

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	0.022	0.004	16.884	-0.002	-0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.066	-0.019	17.758	-0.393	-0.393	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.013	-0.006	9.174	0.664	0.664	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.934	0.953	14.384	-15.333	-15.333	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.920	0.970	11.576	-20.022	-20.022	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.024	0.002	11.800	-1.169	-1.169	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.029	0.019	11.743	1.653	1.653	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.012	-0.022	8.498	-0.574	-0.574	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.013	0.000	14.031	-1.121	-1.121	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.006	-0.050	17.552	0.427	0.427	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.029	19.565	-0.203	-0.203	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.939	0.963	18.593	-15.755	-15.755	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.052	0.037	17.591	-0.369	-0.369	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.791	-0.855	20.922	12.361	12.361	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.066	-0.020	24.114	-0.548	-0.548	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.038	-0.017	22.899	-0.293	-0.293	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.054	0.021	23.185	0.198	0.198	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.017	-0.006	26.099	-0.471	-0.471	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.018	0.006	28.805	0.322	0.322	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	-0.017	29.737	-0.196	-0.196	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.038	0.034	32.345	0.050	0.050	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.008	0.017	35.476	-0.177	-0.177	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.030	-0.011	37.069	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.001	-0.014	39.516	-0.069	-0.069	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.027	0.012	33.167	-0.056	-0.056	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.006	-0.017	33.065	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.060	-0.030	28.081	0.134	0.134	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.045	-0.021	25.600	-0.459	-0.459	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.028	0.006	26.107	0.118	0.118	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.004	-0.008	20.146	0.046	0.046	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.029	-0.019	24.314	-0.181	-0.181	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.018	-0.008	20.575	0.283	0.283	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.802	-0.897	25.029	12.171	12.171	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.907	-0.943	27.822	9.976	9.976	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.016	-0.011	26.938	-0.341	-0.341	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.004	27.220	0.371	0.371	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.003	0.001	23.511	-0.183	-0.183	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.014	0.000	25.486	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.049	0.038	24.419	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.837	0.889	26.414	-11.348	-11.348	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.064	-0.040	26.836	-0.711	-0.711	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.016	0.004	30.459	-0.295	-0.295	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.060	-0.044	32.128	-0.346	-0.346	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.107	-0.033	33.271	-0.282	-0.282	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.042	0.036	35.748	0.067	0.067	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.025	-0.017	35.894	0.179	0.179	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.908	-0.960	36.962	7.891	7.891	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.818	-0.908	37.066	8.122	8.122	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.004	0.006	30.115	0.131	0.131	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.001	0.022	33.809	0.270	0.270	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.099	-0.045	35.715	0.309	0.309	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.016	0.046	32.759	-0.205	-0.205	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.026	0.017	34.920	0.303	0.303	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.025	-0.041	30.483	-0.221	-0.221	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.848	-0.919	34.164	9.102	9.102	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.898	-0.950	36.367	7.710	7.710	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.083	-0.057	35.897	-0.194	-0.194	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.019	-0.011	33.726	-0.091	-0.091	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.015	0.024	37.589	-0.163	-0.163	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.855	0.933	41.029	-7.300	-7.300	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.869	0.946	37.583	-8.168	-8.168	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.024	-0.003	40.269	-0.062	-0.062	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.054	0.043	38.097	0.268	0.268	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.043	0.076	38.792	0.194	0.194	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.027	-0.006	39.756	-0.087	-0.087	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.004	0.005	34.247	0.094	0.094	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.004	0.002	36.908	-0.082	-0.082	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.051	0.029	31.894	0.252	0.252	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.032	-0.010	33.921	-0.341	-0.341	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.079	0.039	32.005	0.355	0.355	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.008	32.580	-0.230	-0.230	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.035	-0.027	34.346	0.110	0.110	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.006	0.003	36.256	-0.320	-0.320	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.044	-0.023	36.694	0.332	0.332	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.019	0.010	32.451	-0.100	-0.100	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.935	0.979	36.794	-7.570	-7.570	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.022	0.011	35.177	0.181	0.181	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.074	-0.052	36.560	-0.308	-0.308	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.019	-0.016	36.067	-0.142	-0.142	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.025	-0.025	33.265	0.174	0.174	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.026	-0.002	31.085	-0.079	-0.079	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.048	0.048	29.448	0.269	0.269	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.027	0.024	23.416	-0.234	-0.234	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.058	-0.035	23.145	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.011	-0.011	24.018	-0.549	-0.549	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.003	0.006	22.446	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.009	-0.011	25.762	-0.347	-0.347	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.891	0.955	25.456	-11.520	-11.520	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.006	-0.013	28.683	-0.469	-0.469	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.946	0.987	31.051	-9.064	-9.064	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.005	-0.005	31.732	-0.356	-0.356	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.905	-0.960	34.478	8.336	8.336	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.053	-0.020	34.255	-0.167	-0.167	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.038	0.000	30.644	0.228	0.228	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.026	-0.029	26.409	-0.655	-0.655	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.007	-0.001	29.003	0.265	0.265	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.900	0.957	26.885	-10.453	-10.453	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.028	0.026	23.828	0.588	0.588	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.057	-0.008	20.340	-0.121	-0.121	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.910	0.935	18.641	-14.979	-14.979	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.045	-0.046	17.353	0.975	0.975	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.954	0.972	12.240	-22.431	-22.431	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.014	0.017	15.602	0.355	0.355	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.003	-0.009	10.045	0.326	0.326	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.816	0.888	12.302	-19.490	-19.490	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.042	-0.022	7.501	1.873	1.873	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.052	0.014	6.802	-4.825	-4.825	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.002	-0.006	7.733	2.125	2.125	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.003	-0.012	7.146	3.079	3.079	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.048	0.026	3.252	-0.354	1.055	0.070	-0.448	-1.031	0.003
111	A	111	THR	0	-0.036	-0.039	5.346	-6.081	-6.057	0.000	-0.003	-0.021	0.000
112	A	112	PHE	0	-0.014	-0.012	7.169	2.060	2.060	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.005	0.004	9.985	-1.384	-1.384	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.015	13.521	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.015	16.663	-0.402	-0.402	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.036	0.028	19.937	-0.237	-0.237	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.040	0.005	22.532	-0.344	-0.344	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.044	0.028	25.637	0.024	0.024	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.003	0.004	29.218	-0.138	-0.138	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.032	0.011	28.412	-0.230	-0.230	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.067	-0.027	28.878	0.053	0.053	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.018	-0.019	24.435	0.122	0.122	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.054	-0.026	25.479	-0.312	-0.312	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.009	-0.001	23.252	-0.211	-0.211	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.019	-0.009	16.986	0.247	0.247	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.008	-0.003	16.607	-0.241	-0.241	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.014	0.025	8.715	-1.753	-1.753	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.024	0.006	12.305	-1.635	-1.635	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.022	0.005	9.223	2.548	2.548	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.036	9.440	-3.540	-3.540	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.738	0.845	10.366	-19.181	-19.181	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.009	11.968	0.395	0.395	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.018	0.026	13.645	0.184	0.184	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.004	-0.019	12.957	-1.126	-1.126	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.023	-0.009	15.559	-0.805	-0.805	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.000	-0.010	13.899	1.636	1.636	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.899	0.951	16.108	-18.575	-18.575	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.044	0.022	17.599	0.657	0.657	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.055	-0.040	19.369	-0.754	-0.754	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.009	-0.020	18.846	0.213	0.213	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.055	0.042	24.452	-0.331	-0.331	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.055	0.023	27.847	0.427	0.427	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.051	0.021	30.016	-0.129	-0.129	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.032	-0.030	24.617	0.227	0.227	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.031	0.000	24.414	0.506	0.506	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.052	0.009	23.561	-0.389	-0.389	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.047	-0.026	21.287	0.067	0.067	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.025	-0.018	17.832	0.361	0.361	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.020	-0.021	14.326	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.027	-0.034	12.833	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.033	0.007	7.767	1.953	1.953	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.036	-0.015	10.682	-1.949	-1.949	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.942	-0.952	9.640	29.204	29.204	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.051	0.021	11.561	-2.034	-2.034	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.867	-0.939	14.786	15.745	15.745	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.102	-0.037	14.281	-1.041	-1.041	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.007	-0.003	14.127	1.594	1.594	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.012	0.007	11.035	-0.729	-0.729	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.045	0.007	12.438	1.251	1.251	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.037	0.031	10.805	0.421	0.421	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.036	0.012	12.833	-0.071	-0.071	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.022	0.040	15.357	-0.617	-0.617	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.050	0.029	19.133	0.566	0.566	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.032	-0.019	20.952	-1.167	-1.167	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.006	0.015	22.983	-0.756	-0.756	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.867	-0.928	23.250	12.319	12.319	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.039	-0.014	22.571	-0.479	-0.479	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.007	-0.008	26.092	-0.116	-0.116	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.034	-0.020	24.775	-0.254	-0.254	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.016	0.015	25.916	0.108	0.108	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.034	0.002	20.444	0.390	0.390	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.043	-0.018	19.425	0.070	0.070	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.059	0.023	19.191	0.769	0.769	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	0.000	18.875	-0.761	-0.761	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.037	-0.007	18.568	0.233	0.233	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.739	-0.851	15.281	18.236	18.236	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.005	-0.029	16.627	-1.071	-1.071	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.976	-0.965	18.779	15.671	15.671	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.001	0.006	20.434	-0.782	-0.782	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.015	0.002	18.929	-1.229	-1.229	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.047	0.018	18.572	0.918	0.918	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.050	-0.021	12.229	1.097	1.097	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.035	0.003	16.816	-0.664	-0.664	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.045	-0.024	18.485	-0.310	-0.310	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.032	-0.001	19.250	-0.756	-0.756	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.021	0.009	23.388	0.069	0.069	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.693	-0.811	26.143	11.289	11.289	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.865	0.909	27.589	-9.590	-9.590	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.001	0.000	29.871	0.332	0.332	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.027	-0.025	30.618	-0.529	-0.529	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.001	-0.010	30.371	0.336	0.336	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.015	0.017	26.120	0.373	0.373	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.005	0.008	26.599	0.124	0.124	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.032	0.022	21.038	0.205	0.205	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.007	-0.007	21.407	-0.515	-0.515	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.005	-0.018	20.000	-0.137	-0.137	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.828	-0.903	16.178	19.024	19.024	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.043	-0.067	15.289	-0.356	-0.356	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.008	-0.004	13.036	0.723	0.723	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.034	-0.010	7.296	0.328	0.328	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.014	-0.036	9.221	0.933	0.933	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.006	0.000	5.018	-0.572	-0.572	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.002	-0.014	4.695	5.228	5.301	0.000	-0.006	-0.067	0.000
204	A	204	VAL	0	-0.017	0.010	6.691	-1.463	-1.463	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.004	8.972	-1.167	-1.167	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.039	0.026	5.710	-1.088	-1.088	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.010	0.006	7.728	-1.523	-1.523	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.004	0.000	10.382	-1.836	-1.836	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.025	-0.041	8.534	-0.939	-0.939	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.036	0.016	9.998	-1.275	-1.275	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.017	0.005	11.207	-1.476	-1.476	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.005	0.003	13.563	-1.211	-1.211	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.041	-0.021	8.952	-1.100	-1.100	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.061	-0.048	13.487	-1.408	-1.408	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.038	-0.012	16.460	-0.749	-0.749	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.815	-0.893	18.123	13.464	13.464	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.902	0.931	16.247	-13.748	-13.748	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.047	-0.021	19.994	-0.249	-0.249	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.014	0.008	15.741	-0.493	-0.493	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.004	0.018	16.362	0.286	0.286	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.008	0.019	20.170	-0.600	-0.600	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.913	0.942	22.027	-10.317	-10.317	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.047	-0.020	22.767	-0.437	-0.437	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.061	0.001	19.093	0.646	0.646	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.046	-0.035	18.848	-0.463	-0.463	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.036	0.039	19.830	0.230	0.230	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.094	0.041	13.835	-0.143	-0.143	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.003	-0.007	17.803	0.642	0.642	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.828	-0.876	20.791	12.921	12.921	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.025	0.006	14.576	-0.152	-0.152	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.050	0.011	15.447	0.433	0.433	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.040	-0.002	18.738	-0.229	-0.229	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.008	-0.007	20.426	-0.358	-0.358	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.014	-0.002	16.354	-0.192	-0.192	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.036	0.013	18.307	-0.088	-0.088	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.883	0.964	20.471	-11.896	-11.896	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.033	-0.029	19.754	-0.771	-0.771	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.042	-0.009	19.302	0.392	0.392	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.015	0.003	13.942	0.444	0.444	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.869	-0.882	11.839	21.068	21.068	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.003	0.015	13.688	0.132	0.132	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.027	-0.010	9.627	1.892	1.892	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.026	-0.001	9.550	-1.808	-1.808	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.008	-0.018	10.868	0.080	0.080	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.831	-0.906	7.646	29.747	29.747	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.009	-0.008	5.721	1.491	1.491	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.039	-0.019	7.500	2.020	2.020	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.870	-0.935	7.261	27.064	27.064	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.014	0.001	2.702	-6.496	-2.073	1.578	-1.638	-4.364	0.019
250	A	250	LEU	0	-0.011	-0.004	3.225	2.140	3.776	0.566	-0.751	-1.452	-0.006
251	A	251	GLY	0	0.029	0.029	5.450	-3.163	-3.013	0.000	-0.007	-0.143	0.000
252	A	252	PRO	0	-0.009	-0.026	2.222	-5.125	-5.985	4.961	-1.230	-2.871	-0.002
253	A	253	LEU	0	0.004	0.013	4.353	-3.447	-3.075	0.000	-0.029	-0.342	0.000
254	A	254	SER	0	-0.033	-0.006	6.179	-3.324	-3.324	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.022	7.414	-1.971	-1.971	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.042	-0.015	6.592	-2.675	-2.675	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.039	-0.042	9.236	-1.590	-1.590	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.010	0.020	11.616	-1.138	-1.138	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.011	0.007	12.478	-0.928	-0.928	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.037	0.029	12.257	1.687	1.687	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.047	0.009	9.476	-0.306	-0.306	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.017	-0.021	12.211	-0.161	-0.161	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.805	-0.881	15.750	14.520	14.520	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.009	0.022	12.268	-1.187	-1.187	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.050	-0.021	13.706	0.110	0.110	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.007	0.019	15.973	-0.644	-0.644	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.004	-0.012	17.336	-0.843	-0.843	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.014	0.011	13.448	-0.539	-0.539	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.896	0.928	17.315	-13.553	-13.553	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.921	-0.976	20.012	11.529	11.529	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.030	-0.003	17.994	-0.528	-0.528	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.067	-0.021	17.317	-0.408	-0.408	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.093	-0.041	21.257	-0.431	-0.431	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.030	-0.012	24.486	-0.698	-0.698	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.006	0.017	23.757	-0.418	-0.418	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.017	-0.010	20.149	0.083	0.083	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.063	-0.038	24.254	-0.040	-0.040	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.002	0.004	27.125	-0.308	-0.308	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.895	0.966	24.896	-11.404	-11.404	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.004	-0.011	22.314	0.157	0.157	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.008	-0.001	16.820	-0.245	-0.245	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.008	0.005	14.310	0.419	0.419	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.048	-0.016	18.348	0.204	0.204	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.015	-0.014	17.687	-0.673	-0.673	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.006	-0.008	19.852	-0.167	-0.167	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.053	-0.017	16.995	-0.493	-0.493	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.009	-0.016	14.850	0.395	0.395	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.760	-0.812	12.601	18.392	18.392	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.741	-0.839	9.879	23.914	23.914	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.831	-0.913	8.947	24.161	24.161	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.048	-0.021	7.108	-0.751	-0.751	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.019	-0.014	1.768	-2.703	-7.719	12.657	-3.350	-4.291	-0.009
293	A	293	PRO	0	0.067	-0.001	1.754	-4.194	-8.228	13.070	-2.492	-6.544	-0.006
294	A	294	PHE	0	0.022	0.016	1.556	-3.211	-9.215	23.915	-7.100	-10.811	0.019
295	A	295	ASP	-1	-0.740	-0.821	3.105	33.357	32.570	0.165	1.468	-0.845	0.004
296	A	296	VAL	0	-0.013	-0.002	5.256	-4.730	-4.730	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.031	0.011	2.167	-4.335	-4.639	2.833	-0.598	-1.930	0.001
298	A	298	ARG	1	0.904	0.947	5.272	-39.685	-39.593	0.000	-0.002	-0.090	0.000
299	A	299	GLN	0	0.024	0.000	7.514	-4.228	-4.228	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.079	-0.041	8.480	-2.261	-2.261	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.084	-0.025	7.788	-1.604	-1.604	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.006	0.007	9.896	-1.193	-1.193	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.056	-0.035	7.911	-0.719	-0.719	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.945	-0.964	11.210	18.892	18.892	0.000	0.000	0.000	0.000
305	A	506	HOH	0	-0.020	-0.065	12.680	0.487	0.487	0.000	0.000	0.000	0.000
306	A	518	HOH	0	-0.017	-0.062	43.189	0.077	0.077	0.000	0.000	0.000	0.000
307	A	525	HOH	0	0.023	0.038	3.479	1.642	2.451	0.035	-0.473	-0.371	-0.002
308	A	527	HOH	0	-0.053	-0.053	20.157	-0.143	-0.143	0.000	0.000	0.000	0.000
309	A	543	HOH	0	-0.058	-0.052	21.008	-0.271	-0.271	0.000	0.000	0.000	0.000
310	A	554	HOH	0	0.033	0.023	40.171	0.020	0.020	0.000	0.000	0.000	0.000
311	A	556	HOH	0	-0.004	-0.024	21.137	0.249	0.249	0.000	0.000	0.000	0.000
312	A	561	HOH	0	-0.039	-0.034	6.697	-0.871	-0.871	0.000	0.000	0.000	0.000
313	A	568	HOH	0	-0.032	-0.041	22.059	-0.097	-0.097	0.000	0.000	0.000	0.000
314	A	569	HOH	0	-0.056	-0.050	23.602	-0.144	-0.144	0.000	0.000	0.000	0.000
315	A	575	HOH	0	-0.011	-0.019	19.158	0.031	0.031	0.000	0.000	0.000	0.000
316	A	579	HOH	0	-0.003	-0.006	19.652	-0.114	-0.114	0.000	0.000	0.000	0.000
317	A	583	HOH	0	-0.056	-0.044	36.995	-0.042	-0.042	0.000	0.000	0.000	0.000
318	A	589	HOH	0	-0.019	-0.023	17.593	-0.147	-0.147	0.000	0.000	0.000	0.000
319	A	593	HOH	0	-0.024	-0.016	6.941	-1.758	-1.758	0.000	0.000	0.000	0.000
320	A	598	HOH	0	-0.020	-0.020	29.865	-0.085	-0.085	0.000	0.000	0.000	0.000
321	A	601	HOH	0	-0.026	-0.030	13.626	-0.602	-0.602	0.000	0.000	0.000	0.000
322	A	605	HOH	0	-0.015	-0.017	7.463	-1.133	-1.133	0.000	0.000	0.000	0.000
323	A	611	HOH	0	-0.032	-0.035	26.287	-0.145	-0.145	0.000	0.000	0.000	0.000
324	A	612	HOH	0	-0.047	-0.029	25.555	-0.194	-0.194	0.000	0.000	0.000	0.000
325	A	616	HOH	0	-0.013	-0.017	23.050	0.273	0.273	0.000	0.000	0.000	0.000
326	A	617	HOH	0	0.014	0.013	14.831	-0.636	-0.636	0.000	0.000	0.000	0.000
327	A	630	HOH	0	-0.036	-0.024	41.908	-0.024	-0.024	0.000	0.000	0.000	0.000
328	A	631	HOH	0	-0.014	-0.027	9.410	-0.419	-0.419	0.000	0.000	0.000	0.000
329	A	632	HOH	0	-0.009	0.004	8.092	-1.013	-1.013	0.000	0.000	0.000	0.000
330	A	633	HOH	0	-0.011	-0.023	8.322	0.133	0.133	0.000	0.000	0.000	0.000
331	A	651	HOH	0	-0.017	-0.017	24.220	-0.082	-0.082	0.000	0.000	0.000	0.000
332	A	680	HOH	0	0.040	0.026	13.721	0.210	0.210	0.000	0.000	0.000	0.000
333	A	689	HOH	0	0.032	0.024	11.767	-0.305	-0.305	0.000	0.000	0.000	0.000
334	A	693	HOH	0	0.037	0.018	39.080	0.063	0.063	0.000	0.000	0.000	0.000
335	A	695	HOH	0	0.003	-0.007	9.183	0.186	0.186	0.000	0.000	0.000	0.000
336	A	748	HOH	0	0.033	0.014	12.561	-0.031	-0.031	0.000	0.000	0.000	0.000
337	A	794	HOH	0	0.038	0.029	8.439	0.036	0.036	0.000	0.000	0.000	0.000
338	A	814	HOH	0	0.000	0.000	47.324	0.051	0.051	0.000	0.000	0.000	0.000
339	A	822	HOH	0	-0.035	-0.021	14.293	-0.371	-0.371	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #340(A:404:6SU )