FMO DATABASE

FMODB ID: R12K8

Calculation Name: 5RE7-A-Xray170

Preferred Name:

Target Type:

Ligand Name: n-[(4-sulfamoylphenyl)methyl]acetamide

ligand 3-letter code: T0S

PDB ID: 5RE7

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:

Apendix: None

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	343
LigandResidueName	T0S
LigandFragmentNumber	343
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4472191.850649
FMO2-HF: Nuclear repulsion	4347088.383749
FMO2-HF: Total energy	-125103.466901
FMO2-MP2: Total energy	-125454.613495

3D Structure

Snapshot

Ligand structure

T0S

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.
-27.351	-60.604	83.325	-18.469	-31.602	0.037

Interactive mode: IFIE and PIEDA for fragment #343(A:404:T0S )

Summations of interaction energy for fragment #343(A:404:T0S )

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.
-27.351	-60.604	83.325	-18.469	-31.602	-0.037

Interaction energy analysis for fragmet #343(A:404:T0S )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.023

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	0.009	0.001	34.909	-0.005	-0.005	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.064	-0.024	34.496	0.014	0.014	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.003	-0.007	32.179	-0.011	-0.011	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.935	0.956	28.378	-0.149	-0.149	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.941	0.979	26.510	-0.076	-0.076	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.031	-0.002	23.773	0.029	0.029	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.019	0.015	19.834	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.013	-0.008	18.149	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.017	0.006	16.171	0.067	0.067	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.016	-0.019	13.023	-0.128	-0.128	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.035	10.484	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.945	0.958	8.883	0.783	0.783	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.040	0.037	8.962	-0.584	-0.584	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.843	-0.915	8.079	0.889	0.889	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.057	-0.016	4.417	0.816	0.877	0.000	-0.007	-0.055	0.000
16	A	16	CYS	0	-0.051	-0.028	3.994	-3.939	-3.802	0.001	-0.096	-0.041	-0.001
17	A	17	MET	0	-0.049	0.011	6.348	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.018	-0.011	4.743	1.265	1.453	0.000	-0.007	-0.180	0.000
19	A	19	GLN	0	0.005	0.003	7.027	-0.437	-0.437	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.010	-0.014	9.623	-0.344	-0.344	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.030	-0.001	12.403	0.179	0.179	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.038	0.004	15.168	-0.191	-0.191	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.030	-0.011	18.302	0.046	0.046	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.010	-0.010	19.587	0.030	0.030	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.035	0.006	19.221	0.089	0.089	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.004	0.014	13.708	-0.066	-0.066	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.059	-0.024	14.760	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.040	-0.016	11.835	0.397	0.397	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	0.003	10.695	-0.222	-0.222	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.006	0.000	9.803	0.244	0.244	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.031	-0.016	2.616	-4.053	-1.940	4.273	-1.146	-5.241	0.005
32	A	32	LEU	0	0.004	0.015	7.818	-0.612	-0.612	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.783	-0.881	8.780	-2.264	-2.264	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.923	-0.950	7.686	-3.602	-3.602	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.004	8.888	0.370	0.370	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.010	-0.012	9.128	-0.165	-0.165	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.015	-0.017	12.072	0.318	0.318	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.007	-0.006	13.763	0.094	0.094	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.050	0.033	15.975	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.815	0.871	19.165	0.290	0.290	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.076	-0.053	21.450	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.018	0.009	16.504	0.040	0.040	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.065	-0.053	19.831	0.019	0.019	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.090	-0.026	22.427	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.035	0.024	24.004	0.049	0.049	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.022	-0.029	26.535	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.958	-0.966	28.140	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.781	-0.893	27.925	-0.095	-0.095	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.011	-0.002	26.490	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.011	0.028	29.505	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.089	-0.046	32.821	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.028	0.048	29.119	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.030	0.022	31.111	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.025	-0.052	25.235	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.807	-0.877	27.628	-0.430	-0.430	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.864	-0.934	28.836	-0.249	-0.249	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.107	-0.067	26.764	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.024	-0.009	21.777	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.018	0.026	24.664	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.881	0.952	26.566	0.183	0.183	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.872	0.956	21.184	0.243	0.243	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.022	-0.011	20.630	-0.039	-0.039	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.036	0.019	15.628	0.074	0.074	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.052	0.081	15.334	-0.134	-0.134	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.032	-0.006	16.418	0.073	0.073	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.007	0.000	14.738	0.129	0.129	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.009	0.012	12.326	-0.230	-0.230	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.025	0.020	7.377	0.288	0.288	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.021	-0.004	6.352	-1.474	-1.474	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.062	0.036	2.461	-0.765	-0.796	2.793	-0.858	-1.905	0.009
71	A	71	GLY	0	0.082	0.043	2.908	0.367	2.366	2.296	-1.188	-3.106	-0.006
72	A	72	ASN	0	-0.057	-0.036	3.976	-3.311	-3.198	0.007	-0.004	-0.116	0.000
73	A	73	VAL	0	-0.002	-0.004	2.847	-2.638	-1.514	0.158	-0.221	-1.061	0.000
74	A	74	GLN	0	-0.053	-0.021	4.419	-0.689	-0.424	0.000	-0.020	-0.245	0.000
75	A	75	LEU	0	0.027	0.017	2.885	-2.776	-1.948	0.201	-0.221	-0.808	0.000
76	A	76	ARG	1	0.947	0.995	6.073	3.789	3.789	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.021	0.015	9.034	-0.363	-0.363	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.067	-0.048	10.333	0.316	0.316	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.015	-0.012	13.262	0.189	0.189	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.834	0.886	15.486	0.696	0.696	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.019	0.000	18.014	0.078	0.078	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.015	0.033	20.245	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.024	0.025	21.805	-0.065	-0.065	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.039	-0.015	23.506	0.028	0.028	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.002	-0.002	24.599	0.016	0.016	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.015	18.976	0.043	0.043	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.029	-0.015	18.066	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.909	0.959	16.450	0.921	0.921	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.015	-0.025	12.798	0.067	0.067	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.970	1.004	12.084	1.707	1.707	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.002	-0.006	7.416	0.219	0.219	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.894	-0.960	5.685	-5.626	-5.626	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.040	-0.022	2.055	-0.892	-4.743	9.223	-1.638	-3.734	-0.009
94	A	94	ALA	0	0.029	-0.001	4.789	0.363	0.586	0.000	-0.016	-0.207	0.000
95	A	95	ASN	0	-0.028	-0.049	3.666	-6.245	-5.403	0.010	-0.308	-0.544	-0.002
96	A	96	PRO	0	-0.011	0.002	1.816	1.282	-2.083	10.570	-2.156	-5.049	-0.008
97	A	97	LYS	1	0.880	0.950	1.696	-1.007	-4.773	11.343	-2.893	-4.684	0.016
98	A	98	THR	0	0.017	0.007	6.065	1.263	1.263	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.043	-0.002	8.769	0.296	0.296	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.911	0.931	11.502	0.873	0.873	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.020	-0.020	13.197	0.167	0.167	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.932	0.963	15.927	0.672	0.672	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.002	0.004	15.336	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.004	-0.008	19.997	0.034	0.034	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.831	0.895	22.784	0.319	0.319	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.040	-0.016	24.381	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.038	0.007	26.964	0.020	0.020	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.031	0.011	29.933	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.017	-0.009	31.488	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.025	0.014	27.325	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.048	-0.054	26.404	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.006	-0.003	20.791	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.008	0.001	18.560	0.050	0.050	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.020	0.018	17.957	-0.073	-0.073	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.016	10.865	0.059	0.059	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.048	0.056	14.812	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.033	0.006	12.017	0.179	0.179	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.035	0.021	13.310	-0.256	-0.256	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.015	-0.004	11.979	0.099	0.099	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.030	0.011	8.594	0.474	0.474	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.057	-0.023	7.960	0.932	0.932	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	-0.020	9.023	-0.518	-0.518	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.050	-0.022	12.152	0.081	0.081	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.008	-0.002	15.842	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.013	-0.006	16.341	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.009	0.001	18.159	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.027	0.034	21.041	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.015	-0.003	23.626	0.031	0.031	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.018	0.003	25.556	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.004	0.036	26.139	0.023	0.023	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.752	0.854	28.544	0.015	0.015	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.024	0.005	31.999	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.037	0.023	33.701	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.019	-0.032	30.349	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.029	-0.026	29.489	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.015	0.002	23.238	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.937	0.962	27.801	-0.041	-0.041	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.034	0.027	24.464	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.054	-0.039	23.356	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.001	-0.015	19.137	0.038	0.038	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.049	0.037	21.367	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.051	0.005	21.226	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.042	0.015	18.064	0.071	0.071	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.021	-0.004	16.364	0.052	0.052	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.027	-0.006	17.509	-0.039	-0.039	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.053	0.007	15.415	0.082	0.082	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.038	-0.017	14.495	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.016	-0.008	13.249	-0.101	-0.101	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.018	-0.022	15.973	0.093	0.093	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.039	15.315	-0.114	-0.114	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.014	-0.002	18.143	0.118	0.118	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.042	-0.017	15.673	-0.096	-0.096	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.938	-0.954	19.130	-0.343	-0.343	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.041	0.018	20.837	-0.085	-0.085	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.972	-0.992	16.718	-0.834	-0.834	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.865	-0.900	16.067	-1.077	-1.077	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.014	-0.014	13.025	0.134	0.134	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.002	0.000	16.173	-0.094	-0.094	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.040	0.005	11.712	0.104	0.104	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.024	0.009	17.617	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.046	0.026	19.267	0.021	0.021	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.016	0.044	14.931	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.048	0.025	18.543	-0.035	-0.035	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.011	0.004	19.968	0.042	0.042	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.018	0.006	22.665	0.021	0.021	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.861	-0.921	25.580	0.166	0.166	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.028	-0.013	27.856	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.021	-0.001	31.568	0.018	0.018	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.033	-0.016	34.181	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.021	0.015	30.821	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.056	-0.012	29.891	0.012	0.012	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.040	-0.016	25.170	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.053	0.015	26.423	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.028	-0.001	23.341	0.023	0.023	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.038	-0.005	21.366	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.739	-0.849	21.936	-0.422	-0.422	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.015	-0.038	15.620	0.018	0.018	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.979	-0.974	19.519	-0.671	-0.671	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.006	-0.007	22.097	0.017	0.017	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.004	-0.003	23.125	0.070	0.070	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.039	-0.003	25.855	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.074	-0.047	23.541	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.040	0.003	28.595	0.024	0.024	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.048	-0.025	31.973	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.027	0.001	29.909	0.008	0.008	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.033	0.012	30.233	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.708	-0.805	25.880	-0.193	-0.193	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.874	0.926	27.939	0.072	0.072	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.007	-0.005	29.923	0.012	0.012	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.001	-0.010	31.838	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.007	-0.012	34.660	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.021	0.020	31.283	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.007	0.015	35.611	0.013	0.013	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.039	0.035	34.635	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.026	0.014	36.348	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.001	-0.015	38.310	0.009	0.009	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.867	-0.923	34.915	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.040	-0.071	37.671	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.008	-0.004	37.297	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.042	-0.014	32.703	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.016	-0.035	36.912	0.006	0.006	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.014	0.003	35.914	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.001	-0.007	31.943	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.001	0.017	35.725	0.009	0.009	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.017	-0.008	38.442	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.032	0.023	35.451	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.004	-0.001	34.806	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.002	-0.002	36.936	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.029	-0.047	39.183	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.035	0.017	35.615	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.009	0.002	37.584	0.008	0.008	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.018	-0.007	40.026	0.006	0.006	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.060	-0.027	37.780	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.047	-0.037	35.983	0.010	0.010	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.005	0.008	39.825	0.009	0.009	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.845	-0.918	41.202	0.053	0.053	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.955	0.953	43.797	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.084	-0.050	45.323	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.000	0.003	43.427	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.009	0.010	46.587	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.018	0.018	49.747	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.911	0.944	53.074	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.046	-0.013	54.378	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.061	-0.002	52.707	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.049	-0.049	50.819	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.012	0.025	52.827	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.085	0.037	46.190	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.007	-0.013	49.911	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.826	-0.871	52.496	-0.030	-0.030	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.021	0.007	45.076	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.041	0.004	46.646	0.005	0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.040	0.000	48.960	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.002	-0.001	49.327	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.019	0.001	45.234	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.024	0.015	46.294	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.895	0.963	47.789	0.010	0.010	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.036	-0.031	46.099	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.046	-0.010	43.036	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.021	0.007	41.692	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.878	-0.881	38.083	-0.084	-0.084	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.003	0.020	41.462	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.015	-0.011	41.439	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.021	0.001	41.390	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.019	-0.037	43.550	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.826	-0.905	39.532	-0.152	-0.152	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.025	-0.014	37.717	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.027	-0.017	40.247	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.833	-0.912	41.305	-0.117	-0.117	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.055	-0.026	35.640	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.035	-0.018	37.672	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.027	0.026	39.866	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.014	-0.019	37.459	0.008	0.008	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.037	0.028	36.281	0.007	0.007	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.050	-0.019	40.078	0.009	0.009	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.019	42.723	0.006	0.006	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.049	-0.018	37.836	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.053	-0.050	41.895	0.008	0.008	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.002	0.016	44.570	0.006	0.006	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.020	0.005	45.543	0.004	0.004	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.061	0.042	46.285	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.054	0.019	43.654	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.023	-0.018	46.137	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.747	-0.824	49.199	-0.033	-0.033	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.018	0.023	43.084	0.008	0.008	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.032	46.095	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.014	0.018	47.363	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.018	-0.022	47.776	0.006	0.006	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.019	-0.004	42.985	0.006	0.006	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.890	0.934	46.660	0.028	0.028	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.915	-0.976	49.634	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.036	-0.008	44.949	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.055	-0.013	44.615	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.077	-0.041	48.277	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.039	-0.020	51.525	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.021	0.025	48.387	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.007	-0.008	42.057	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.034	-0.014	47.898	0.005	0.005	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.002	0.002	47.911	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.867	0.950	47.177	-0.040	-0.040	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.007	-0.003	41.609	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.003	0.001	40.193	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.009	0.006	36.188	0.003	0.003	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.046	-0.015	36.828	0.007	0.007	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.024	-0.013	36.869	0.011	0.011	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.009	-0.005	38.739	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.065	-0.028	36.827	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.001	-0.011	39.320	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.808	-0.887	34.146	0.060	0.060	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.738	-0.836	34.344	-0.025	-0.025	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.797	-0.906	28.916	0.003	0.003	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.048	-0.020	29.330	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.028	0.028	29.143	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.048	-0.004	31.794	0.007	0.007	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.009	0.010	29.398	0.003	0.003	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.762	-0.822	27.234	-0.111	-0.111	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.004	0.005	29.330	0.013	0.013	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.049	0.023	32.141	0.010	0.010	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.926	0.959	24.757	0.186	0.186	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.016	-0.003	28.874	0.026	0.026	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.078	-0.045	29.734	0.018	0.018	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.091	-0.029	31.126	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.001	0.004	28.725	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.069	-0.041	24.950	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.935	-0.959	21.299	-0.273	-0.273	0.000	0.000	0.000	0.000
305	A	509	HOH	0	0.021	0.023	1.675	-1.349	-31.482	42.450	-7.690	-4.626	-0.041
306	A	511	HOH	0	-0.052	-0.055	27.568	-0.016	-0.016	0.000	0.000	0.000	0.000
307	A	512	HOH	0	0.041	0.038	36.475	0.003	0.003	0.000	0.000	0.000	0.000
308	A	516	HOH	0	-0.012	-0.040	12.360	-0.084	-0.084	0.000	0.000	0.000	0.000
309	A	517	HOH	0	-0.027	-0.036	51.038	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	519	HOH	0	-0.007	-0.029	26.352	0.008	0.008	0.000	0.000	0.000	0.000
311	A	529	HOH	0	-0.014	-0.060	18.579	-0.027	-0.027	0.000	0.000	0.000	0.000
312	A	531	HOH	0	-0.004	0.009	23.419	-0.031	-0.031	0.000	0.000	0.000	0.000
313	A	541	HOH	0	-0.009	-0.026	9.475	0.132	0.132	0.000	0.000	0.000	0.000
314	A	553	HOH	0	-0.042	-0.039	36.024	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	570	HOH	0	-0.052	-0.050	7.304	0.037	0.037	0.000	0.000	0.000	0.000
316	A	584	HOH	0	-0.048	-0.042	53.963	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	596	HOH	0	-0.012	-0.014	12.621	0.111	0.111	0.000	0.000	0.000	0.000
318	A	599	HOH	0	-0.022	-0.031	27.521	0.006	0.006	0.000	0.000	0.000	0.000
319	A	610	HOH	0	-0.016	-0.027	28.322	0.007	0.007	0.000	0.000	0.000	0.000
320	A	611	HOH	0	0.039	0.030	21.083	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	627	HOH	0	-0.015	-0.017	27.897	0.002	0.002	0.000	0.000	0.000	0.000
322	A	639	HOH	0	-0.036	-0.025	14.163	-0.048	-0.048	0.000	0.000	0.000	0.000
323	A	642	HOH	0	-0.001	0.005	27.778	0.004	0.004	0.000	0.000	0.000	0.000
324	A	647	HOH	0	-0.048	-0.027	32.360	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	652	HOH	0	-0.012	-0.013	53.454	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	653	HOH	0	-0.001	-0.014	25.919	0.006	0.006	0.000	0.000	0.000	0.000
327	A	660	HOH	0	-0.012	-0.024	34.312	0.001	0.001	0.000	0.000	0.000	0.000
328	A	663	HOH	0	0.026	0.025	15.870	0.005	0.005	0.000	0.000	0.000	0.000
329	A	668	HOH	0	-0.022	-0.018	27.082	0.014	0.014	0.000	0.000	0.000	0.000
330	A	671	HOH	0	-0.024	-0.025	11.491	0.147	0.147	0.000	0.000	0.000	0.000
331	A	674	HOH	0	-0.031	-0.034	23.261	0.005	0.005	0.000	0.000	0.000	0.000
332	A	678	HOH	0	0.017	-0.005	29.118	0.006	0.006	0.000	0.000	0.000	0.000
333	A	683	HOH	0	0.010	0.008	30.415	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	699	HOH	0	-0.006	-0.007	13.797	-0.050	-0.050	0.000	0.000	0.000	0.000
335	A	706	HOH	0	0.006	-0.004	28.736	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	707	HOH	0	0.034	0.021	12.168	-0.138	-0.138	0.000	0.000	0.000	0.000
337	A	720	HOH	0	0.024	0.014	53.018	0.001	0.001	0.000	0.000	0.000	0.000
338	A	732	HOH	0	0.000	-0.017	38.468	0.003	0.003	0.000	0.000	0.000	0.000
339	A	744	HOH	0	0.013	0.002	49.018	0.001	0.001	0.000	0.000	0.000	0.000
340	A	774	HOH	0	0.043	0.026	47.407	0.003	0.003	0.000	0.000	0.000	0.000
341	A	856	HOH	0	-0.004	-0.002	25.151	-0.013	-0.013	0.000	0.000	0.000	0.000
342	A	875	HOH	0	0.015	0.001	48.821	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #343(A:404:T0S )