FMO DATABASE

FMODB ID: GQ2V1

Calculation Name: 5REF-A-Xray108

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: 2020-04-16

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4462128.497918
FMO2-HF: Nuclear repulsion	4337232.648817
FMO2-HF: Total energy	-124895.849101
FMO2-MP2: Total energy	-125246.482753

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.
7.217	15.381	30.152	-11.222	-27.089	-0.076

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.
7.2169999999999	15.381	30.152	-11.222	-27.089	0.076

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 : -0.926 / q_NPA : -0.961

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	1	SER	0	0.002	0.001	16.620	-0.338	-0.338	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.069	-0.026	17.502	-0.351	-0.351	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.006	-0.008	10.102	0.611	0.611	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.946	0.961	15.314	-14.725	-14.725	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.908	0.963	11.585	-19.704	-19.704	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.027	0.003	12.415	-1.062	-1.062	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.021	0.021	11.880	1.519	1.519	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.009	-0.011	8.113	-0.524	-0.524	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.011	-0.002	13.826	-0.983	-0.983	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.014	-0.022	17.151	0.499	0.499	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.029	19.087	-0.177	-0.177	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.869	0.929	17.443	-15.944	-15.944	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.050	0.033	17.211	-0.322	-0.322	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.791	-0.862	20.515	12.138	12.138	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.046	-0.009	23.599	-0.518	-0.518	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.043	-0.014	22.649	-0.324	-0.324	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.046	0.026	22.859	0.212	0.212	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.004	25.856	-0.445	-0.445	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.011	0.003	28.672	0.307	0.307	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.020	-0.020	29.757	-0.175	-0.175	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.007	-0.010	32.371	0.079	0.079	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.037	-0.003	35.316	-0.154	-0.154	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.015	-0.006	36.974	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.001	-0.012	39.706	-0.075	-0.075	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.030	0.007	33.197	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.011	0.007	32.937	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.044	-0.011	28.044	0.122	0.122	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.052	-0.033	25.482	-0.416	-0.416	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.031	0.009	26.101	0.127	0.127	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	-0.009	20.054	0.044	0.044	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.019	-0.016	24.326	-0.177	-0.177	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.018	-0.010	20.474	0.240	0.240	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.788	-0.887	24.913	12.170	12.170	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.856	-0.899	27.639	9.800	9.800	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.004	0.002	26.632	-0.323	-0.323	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	-0.003	27.036	0.357	0.357	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.016	-0.003	23.294	-0.135	-0.135	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.030	0.007	25.311	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.046	0.037	24.244	0.023	0.023	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.849	0.904	26.211	-11.455	-11.455	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.041	-0.049	26.842	-0.643	-0.643	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.021	0.005	30.264	-0.309	-0.309	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.055	-0.037	31.996	-0.370	-0.370	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.096	-0.033	32.991	-0.308	-0.308	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.026	0.004	35.554	0.041	0.041	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.013	-0.035	35.821	0.183	0.183	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.892	-0.939	36.861	7.871	7.871	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.792	-0.877	36.846	8.086	8.086	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.007	0.011	29.825	0.137	0.137	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.007	0.022	33.572	0.275	0.275	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.102	-0.070	35.356	0.183	0.183	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.021	0.042	32.521	-0.214	-0.214	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.018	-0.015	34.458	0.402	0.402	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.027	-0.033	30.213	-0.247	-0.247	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.824	-0.904	33.253	9.149	9.149	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.877	-0.927	35.790	7.657	7.657	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.088	-0.059	35.531	-0.193	-0.193	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.008	-0.009	33.404	-0.097	-0.097	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.011	0.023	37.141	-0.159	-0.159	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.854	0.933	40.562	-7.336	-7.336	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.849	0.946	37.127	-8.253	-8.253	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.013	0.002	39.864	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.042	0.025	37.876	0.243	0.243	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.058	0.048	38.559	0.166	0.166	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.032	-0.018	39.609	-0.101	-0.101	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.006	0.008	33.879	0.104	0.104	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.016	-0.006	36.753	-0.085	-0.085	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.050	0.031	31.996	0.245	0.245	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.036	-0.019	33.857	-0.405	-0.405	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.073	0.038	31.777	0.351	0.351	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.009	32.254	-0.224	-0.224	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.022	-0.014	33.970	0.101	0.101	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.008	-0.001	36.251	-0.300	-0.300	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.026	-0.013	36.518	0.348	0.348	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.000	0.002	32.445	-0.090	-0.090	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.888	0.945	36.781	-7.594	-7.594	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	0.014	34.784	0.188	0.188	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.070	-0.048	36.151	-0.297	-0.297	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.006	-0.008	35.637	-0.132	-0.132	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.033	-0.019	32.851	0.195	0.195	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.016	0.010	30.378	-0.081	-0.081	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.015	0.021	28.955	0.262	0.262	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.003	0.014	22.207	-0.327	-0.327	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.047	-0.024	22.414	-0.066	-0.066	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.035	-0.022	23.602	-0.526	-0.526	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.005	0.012	22.234	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.020	25.360	-0.328	-0.328	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.889	0.947	24.659	-11.811	-11.811	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.006	-0.012	28.291	-0.451	-0.451	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.836	0.916	30.784	-9.444	-9.444	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.018	0.000	31.550	-0.348	-0.348	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.884	-0.944	34.266	8.256	8.256	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.049	-0.023	34.015	-0.155	-0.155	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.038	0.001	30.362	0.230	0.230	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.012	-0.015	26.127	-0.630	-0.630	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.012	-0.001	28.547	0.260	0.260	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.874	0.934	26.301	-10.316	-10.316	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.021	0.024	23.518	0.560	0.560	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.054	-0.009	19.577	-0.096	-0.096	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.892	0.915	18.518	-15.145	-15.145	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.058	-0.060	16.889	0.950	0.950	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.926	0.963	11.292	-23.707	-23.707	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.016	0.011	15.212	0.287	0.287	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.009	-0.005	9.536	0.412	0.412	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.822	0.897	11.590	-19.725	-19.725	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.033	-0.013	7.017	2.069	2.069	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.050	0.013	5.963	-4.873	-4.873	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.004	0.001	7.332	1.705	1.705	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.008	-0.009	7.191	3.464	3.464	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.014	0.004	1.836	-16.380	-20.920	12.536	-3.681	-4.314	0.032
111	A	111	THR	0	-0.026	-0.035	5.019	-5.456	-5.456	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.013	-0.006	6.808	1.646	1.646	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.013	0.015	9.519	-1.320	-1.320	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.013	12.878	0.051	0.051	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.001	0.015	16.186	-0.385	-0.385	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.046	0.040	19.407	-0.219	-0.219	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.048	-0.007	22.053	-0.312	-0.312	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.059	0.026	25.231	0.031	0.031	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.004	-0.002	28.855	-0.052	-0.052	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.051	0.023	28.157	-0.223	-0.223	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.073	-0.025	28.514	0.033	0.033	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.000	-0.023	23.744	0.099	0.099	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.076	-0.030	24.905	-0.313	-0.313	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.005	22.781	-0.205	-0.205	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.010	16.521	0.256	0.256	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.007	-0.009	16.092	-0.195	-0.195	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.012	-0.002	8.427	-1.238	-1.238	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.035	-0.003	11.664	-1.438	-1.438	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.042	0.019	9.014	2.247	2.247	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.016	0.029	9.402	-3.318	-3.318	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.726	0.814	10.454	-18.866	-18.866	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.027	0.006	12.001	0.385	0.385	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.037	0.017	13.481	0.125	0.125	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.005	-0.023	12.208	-1.096	-1.096	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.019	-0.008	15.311	-0.852	-0.852	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.015	-0.012	13.883	1.589	1.589	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.876	0.938	15.936	-18.791	-18.791	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.021	0.006	17.194	0.606	0.606	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.028	-0.021	19.016	-0.700	-0.700	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.023	-0.018	18.503	0.196	0.196	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.055	0.044	24.140	-0.308	-0.308	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.056	0.022	27.624	0.405	0.405	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.052	0.022	29.904	-0.131	-0.131	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.029	-0.018	24.367	0.237	0.237	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.029	-0.003	24.276	0.477	0.477	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.062	0.017	23.564	-0.389	-0.389	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.044	-0.018	20.914	0.078	0.078	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.030	-0.023	17.845	0.369	0.369	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.027	14.230	-0.061	-0.061	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.030	-0.036	12.758	0.115	0.115	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.037	0.008	7.151	1.933	1.933	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.047	-0.018	10.310	-1.692	-1.692	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.915	-0.946	9.494	27.124	27.124	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.059	0.026	10.932	-1.689	-1.689	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.862	-0.919	14.132	15.080	15.080	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.014	0.008	14.074	-1.192	-1.192	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.002	-0.002	13.439	1.493	1.493	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.018	0.004	10.824	-0.586	-0.586	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.056	0.012	12.464	1.081	1.081	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.017	0.032	10.644	0.353	0.353	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.015	0.021	12.621	0.017	0.017	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.023	0.037	15.272	-0.668	-0.668	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.029	0.019	19.078	0.565	0.565	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.004	-0.010	21.010	-1.106	-1.106	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.004	0.018	22.956	-0.781	-0.781	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.855	-0.909	23.316	12.148	12.148	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.031	-0.009	22.383	-0.460	-0.460	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.008	-0.007	26.137	-0.124	-0.124	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.032	-0.021	25.120	-0.248	-0.248	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.018	0.017	25.837	0.105	0.105	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.036	-0.002	20.468	0.371	0.371	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.031	-0.031	19.399	0.101	0.101	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.055	0.022	19.171	0.773	0.773	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	0.002	18.718	-0.760	-0.760	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.039	-0.009	18.174	0.241	0.241	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.720	-0.839	14.732	18.202	18.202	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.009	-0.021	16.220	-1.103	-1.103	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.927	-0.944	18.214	14.853	14.853	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.003	0.006	19.932	-0.732	-0.732	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.008	-0.017	18.119	-1.161	-1.161	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.053	0.022	18.016	0.879	0.879	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.043	-0.012	11.716	1.138	1.138	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.041	0.009	16.342	-0.698	-0.698	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.050	-0.024	17.968	-0.302	-0.302	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.024	0.000	19.007	-0.766	-0.766	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.028	0.020	22.994	0.080	0.080	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.709	-0.811	25.728	11.251	11.251	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.881	0.943	27.280	-9.511	-9.511	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.006	-0.003	29.639	0.326	0.326	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.017	-0.021	30.347	-0.518	-0.518	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.005	-0.013	30.187	0.327	0.327	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.013	0.019	25.633	0.458	0.458	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.011	0.012	26.450	0.112	0.112	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.028	0.023	20.975	0.226	0.226	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.005	0.000	21.223	-0.506	-0.506	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.002	-0.014	20.139	-0.159	-0.159	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.810	-0.879	16.686	18.761	18.761	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.023	-0.025	15.149	-0.498	-0.498	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.018	-0.011	13.892	0.642	0.642	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.022	-0.004	7.984	0.388	0.388	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.020	-0.030	10.265	0.842	0.842	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.012	0.007	5.261	-0.730	-0.730	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.001	-0.018	6.042	5.746	5.746	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.008	0.020	8.254	-1.528	-1.528	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.003	10.006	-1.232	-1.232	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.037	0.027	6.775	-1.316	-1.316	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.013	0.005	8.436	-1.769	-1.769	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.003	0.000	11.360	-1.828	-1.828	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.019	-0.042	8.846	-0.852	-0.852	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.024	0.011	10.494	-1.288	-1.288	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.007	11.426	-1.429	-1.429	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.000	0.011	13.297	-1.160	-1.160	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.002	0.003	8.897	-1.180	-1.180	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.054	-0.036	13.428	-1.479	-1.479	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.018	0.002	16.398	-0.677	-0.677	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.827	-0.899	18.287	13.069	13.069	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.860	0.900	16.611	-13.399	-13.399	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.037	-0.015	19.897	-0.204	-0.204	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.028	0.013	16.149	-0.455	-0.455	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.006	0.011	16.251	0.307	0.307	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.000	0.012	20.221	-0.642	-0.642	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.916	0.948	21.911	-10.227	-10.227	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.053	-0.021	22.880	-0.446	-0.446	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.061	0.000	19.074	0.630	0.630	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.043	-0.045	18.933	-0.376	-0.376	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.037	0.019	19.910	0.234	0.234	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.084	0.038	13.655	-0.183	-0.183	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.010	-0.009	17.502	0.620	0.620	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.830	-0.880	20.493	13.047	13.047	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.036	0.015	14.903	-0.141	-0.141	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.037	0.009	15.250	0.474	0.474	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.035	0.000	18.433	-0.244	-0.244	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.016	-0.010	20.836	-0.388	-0.388	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.018	0.000	16.402	-0.209	-0.209	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.029	0.010	18.486	-0.123	-0.123	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.879	0.966	20.374	-12.236	-12.236	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.022	-0.029	20.369	-0.806	-0.806	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.057	-0.020	19.613	0.274	0.274	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.028	0.011	14.588	0.817	0.817	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.831	-0.870	11.577	22.773	22.773	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.008	0.003	13.557	0.156	0.156	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.017	-0.005	9.625	1.929	1.929	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.030	-0.007	9.376	-1.836	-1.836	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.017	-0.043	10.637	0.071	0.071	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.853	-0.919	7.852	30.407	30.407	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.016	0.013	5.494	1.586	1.586	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.035	-0.014	7.256	1.990	1.990	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.857	-0.922	8.091	26.864	26.864	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.018	0.003	2.507	-6.757	-3.698	3.661	-1.564	-5.156	0.020
250	A	250	LEU	0	-0.013	-0.002	3.873	1.099	1.916	0.030	-0.287	-0.559	-0.001
251	A	251	GLY	0	0.028	0.030	5.719	-3.672	-3.672	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.023	-0.033	2.329	-3.968	-3.667	1.597	-0.423	-1.475	0.000
253	A	253	LEU	0	0.008	0.017	3.954	-2.443	-2.184	0.001	-0.019	-0.240	0.000
254	A	254	SER	0	-0.025	-0.011	6.018	-2.770	-2.770	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.032	-0.021	7.842	-1.756	-1.756	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.039	-0.014	7.324	-1.814	-1.814	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.033	-0.038	9.642	-1.382	-1.382	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.003	0.015	11.790	-1.042	-1.042	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.012	0.009	12.406	-0.840	-0.840	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.056	0.056	11.979	1.664	1.664	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.035	0.010	9.510	-0.229	-0.229	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.002	-0.008	12.255	-0.138	-0.138	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.788	-0.877	15.926	14.545	14.545	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.017	0.015	12.272	-1.121	-1.121	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.028	14.368	0.203	0.203	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.006	0.016	16.586	-0.615	-0.615	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.007	-0.006	17.715	-0.865	-0.865	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.016	0.009	14.457	-0.568	-0.568	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.868	0.934	18.433	-13.550	-13.550	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.851	-0.943	20.808	11.576	11.576	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.000	0.013	19.271	-0.599	-0.599	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.069	-0.023	18.188	-0.414	-0.414	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.117	-0.054	22.350	-0.377	-0.377	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.071	-0.042	25.650	-0.892	-0.892	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.019	0.024	25.217	-0.448	-0.448	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.018	-0.010	21.151	0.027	0.027	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.058	-0.025	25.620	-0.107	-0.107	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.013	0.010	28.464	-0.301	-0.301	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.854	0.939	26.113	-11.398	-11.398	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.015	-0.001	23.258	0.016	0.016	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.038	-0.013	17.706	-0.253	-0.253	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.010	-0.002	14.853	0.393	0.393	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.036	-0.009	19.228	0.213	0.213	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.015	-0.027	18.694	-0.684	-0.684	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.009	-0.004	20.847	-0.149	-0.149	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.055	-0.017	18.014	-0.427	-0.427	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.007	-0.019	16.401	0.302	0.302	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.772	-0.823	13.498	17.907	17.907	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.728	-0.813	11.115	23.454	23.454	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.789	-0.877	9.225	23.736	23.736	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.039	-0.016	7.552	-0.928	-0.928	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.010	0.004	2.294	-0.769	0.178	2.202	-0.958	-2.191	-0.002
293	A	293	PRO	0	0.055	0.000	2.712	-8.571	-5.560	0.842	-1.156	-2.696	0.011
294	A	294	PHE	0	0.065	0.037	2.072	-8.721	-4.326	5.931	-2.887	-7.439	0.014
295	A	295	ASP	-1	-0.701	-0.784	3.294	28.163	27.910	0.212	0.761	-0.720	0.005
296	A	296	VAL	0	-0.006	0.002	6.088	-4.570	-4.570	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.026	0.011	2.238	-4.177	-4.807	3.065	-0.571	-1.864	0.000
298	A	298	ARG	1	0.843	0.925	4.712	-37.753	-37.645	0.000	-0.012	-0.096	0.000
299	A	299	GLN	0	-0.001	-0.024	7.056	-3.887	-3.887	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.082	-0.042	8.167	-2.195	-2.195	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.033	-0.012	7.487	-0.588	-0.588	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.042	-0.005	9.424	-1.129	-1.129	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.070	-0.040	7.574	-0.732	-0.732	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.922	-0.954	10.881	18.378	18.378	0.000	0.000	0.000	0.000
305	A	506	HOH	0	0.000	-0.029	13.494	0.549	0.549	0.000	0.000	0.000	0.000
306	A	518	HOH	0	-0.008	-0.027	42.656	0.086	0.086	0.000	0.000	0.000	0.000
307	A	525	HOH	0	-0.010	-0.006	3.230	1.516	2.206	0.075	-0.425	-0.339	-0.003
308	A	527	HOH	0	-0.047	-0.038	20.121	-0.142	-0.142	0.000	0.000	0.000	0.000
309	A	543	HOH	0	-0.045	-0.041	21.770	-0.260	-0.260	0.000	0.000	0.000	0.000
310	A	554	HOH	0	0.007	0.003	38.909	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	556	HOH	0	-0.011	-0.030	20.916	0.213	0.213	0.000	0.000	0.000	0.000
312	A	561	HOH	0	-0.039	-0.033	7.359	-0.925	-0.925	0.000	0.000	0.000	0.000
313	A	568	HOH	0	-0.012	-0.025	21.501	-0.179	-0.179	0.000	0.000	0.000	0.000
314	A	569	HOH	0	-0.062	-0.057	23.029	-0.151	-0.151	0.000	0.000	0.000	0.000
315	A	575	HOH	0	-0.014	-0.014	18.669	-0.026	-0.026	0.000	0.000	0.000	0.000
316	A	579	HOH	0	-0.010	-0.014	19.468	-0.045	-0.045	0.000	0.000	0.000	0.000
317	A	583	HOH	0	-0.062	-0.051	36.186	-0.041	-0.041	0.000	0.000	0.000	0.000
318	A	589	HOH	0	-0.020	-0.028	17.474	-0.186	-0.186	0.000	0.000	0.000	0.000
319	A	593	HOH	0	-0.022	-0.021	6.390	-1.269	-1.269	0.000	0.000	0.000	0.000
320	A	598	HOH	0	-0.022	-0.019	28.317	-0.156	-0.156	0.000	0.000	0.000	0.000
321	A	601	HOH	0	-0.038	-0.043	13.465	-0.665	-0.665	0.000	0.000	0.000	0.000
322	A	605	HOH	0	-0.026	-0.037	7.439	-0.997	-0.997	0.000	0.000	0.000	0.000
323	A	611	HOH	0	-0.046	-0.044	25.919	-0.136	-0.136	0.000	0.000	0.000	0.000
324	A	612	HOH	0	-0.061	-0.046	24.444	-0.173	-0.173	0.000	0.000	0.000	0.000
325	A	616	HOH	0	-0.008	-0.013	22.667	0.296	0.296	0.000	0.000	0.000	0.000
326	A	617	HOH	0	-0.023	-0.033	13.813	-0.624	-0.624	0.000	0.000	0.000	0.000
327	A	630	HOH	0	-0.017	-0.012	41.285	0.009	0.009	0.000	0.000	0.000	0.000
328	A	631	HOH	0	-0.009	-0.012	9.577	-0.226	-0.226	0.000	0.000	0.000	0.000
329	A	632	HOH	0	-0.020	-0.010	9.151	-0.687	-0.687	0.000	0.000	0.000	0.000
330	A	633	HOH	0	-0.030	-0.053	9.750	0.093	0.093	0.000	0.000	0.000	0.000
331	A	651	HOH	0	-0.028	-0.033	23.565	-0.069	-0.069	0.000	0.000	0.000	0.000
332	A	680	HOH	0	-0.005	-0.013	13.482	-0.148	-0.148	0.000	0.000	0.000	0.000
333	A	689	HOH	0	0.014	0.005	11.453	-0.025	-0.025	0.000	0.000	0.000	0.000
334	A	693	HOH	0	0.028	0.012	38.483	0.078	0.078	0.000	0.000	0.000	0.000
335	A	695	HOH	0	0.000	-0.007	9.226	0.564	0.564	0.000	0.000	0.000	0.000
336	A	748	HOH	0	0.046	0.030	12.582	-0.323	-0.323	0.000	0.000	0.000	0.000
337	A	794	HOH	0	-0.023	-0.025	9.127	0.551	0.551	0.000	0.000	0.000	0.000
338	A	814	HOH	0	0.021	0.014	45.417	0.051	0.051	0.000	0.000	0.000	0.000
339	A	822	HOH	0	0.010	0.005	14.238	-0.060	-0.060	0.000	0.000	0.000	0.000

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