FMO DATABASE

FMODB ID: 7JVKK

Calculation Name: 5RE7-A-Xray108

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: 2020-04-16

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:

Apendix: None

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4472553.662923
FMO2-HF: Nuclear repulsion	4347448.950836
FMO2-HF: Total energy	-125104.712087
FMO2-MP2: Total energy	-125455.911108

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.
-45.917	-35.734	26.968	-10.716	-26.432	0.041

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.
-45.917	-35.734	26.968	-10.716	-26.432	-0.041

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 : -0.041 / q_NPA : -0.020

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	0.001	0.000	35.278	-0.008	-0.008	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.064	-0.028	34.980	0.012	0.012	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.001	-0.009	32.920	-0.004	-0.004	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.941	0.960	29.126	-0.231	-0.231	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.897	0.953	27.555	-0.202	-0.202	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.021	0.006	24.484	0.024	0.024	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.017	0.018	20.668	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.024	-0.003	18.843	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.026	0.008	16.669	0.078	0.078	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.027	-0.004	13.972	-0.125	-0.125	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.041	0.037	11.000	0.113	0.113	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.860	0.921	9.420	0.442	0.442	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.038	0.030	9.652	-0.187	-0.187	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.846	-0.915	8.858	1.725	1.725	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.069	-0.024	5.161	1.376	1.376	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.046	-0.019	4.943	-1.024	-0.990	0.000	-0.003	-0.031	0.000
17	A	17	MET	0	-0.047	0.027	6.752	-0.509	-0.509	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.009	4.572	2.070	2.294	0.000	-0.008	-0.216	0.000
19	A	19	GLN	0	-0.023	-0.014	6.872	-0.524	-0.524	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.009	-0.016	9.760	-0.387	-0.387	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.014	-0.003	12.539	0.130	0.130	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.050	-0.001	15.121	-0.182	-0.182	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.002	0.002	18.265	0.053	0.053	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.002	-0.012	19.365	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.041	0.002	19.329	0.072	0.072	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.012	0.006	13.967	-0.096	-0.096	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.047	-0.013	14.867	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.051	-0.032	11.708	0.368	0.368	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.022	0.004	10.464	-0.326	-0.326	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.004	0.000	9.674	0.507	0.507	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.030	-0.021	2.742	-4.528	-1.669	3.413	-1.042	-5.229	0.008
32	A	32	LEU	0	0.007	0.008	8.541	-0.076	-0.076	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.771	-0.871	9.820	-1.482	-1.482	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.860	-0.902	8.415	-2.496	-2.496	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.006	0.004	9.418	0.152	0.152	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.013	-0.012	9.183	0.091	0.091	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.020	-0.016	11.785	0.036	0.036	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	-0.005	13.460	0.173	0.173	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.044	0.030	15.687	-0.094	-0.094	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.841	0.901	19.014	0.091	0.091	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.044	-0.044	20.909	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.029	0.014	16.541	0.011	0.011	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.078	-0.048	19.849	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.083	-0.029	22.521	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.025	-0.006	24.130	0.040	0.040	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.022	-0.025	26.713	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.959	-0.969	28.260	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.771	-0.868	28.141	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.005	0.003	26.370	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.010	0.031	29.489	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.080	-0.055	32.812	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.014	0.038	29.017	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.003	-0.007	31.071	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.027	-0.036	25.168	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.766	-0.857	27.809	-0.271	-0.271	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.830	-0.906	29.043	-0.168	-0.168	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.078	-0.044	26.947	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.013	-0.010	21.926	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.009	0.025	24.789	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.857	0.933	26.646	0.130	0.130	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.843	0.939	21.193	0.166	0.166	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.008	-0.006	20.483	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.012	0.007	15.551	0.111	0.111	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.069	0.054	15.193	-0.104	-0.104	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.017	-0.008	16.197	0.029	0.029	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.004	-0.002	14.671	0.129	0.129	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.001	0.004	12.060	-0.235	-0.235	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.022	0.028	7.531	0.368	0.368	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.042	-0.016	6.149	-1.504	-1.504	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.076	0.043	2.539	-0.330	0.814	1.865	-0.798	-2.211	0.007
71	A	71	GLY	0	0.072	0.036	2.510	-6.871	-3.220	1.397	-1.829	-3.219	-0.019
72	A	72	ASN	0	-0.047	-0.027	3.937	-2.608	-2.445	0.008	0.019	-0.191	0.000
73	A	73	VAL	0	-0.012	-0.006	2.275	-2.338	-0.990	1.812	-0.697	-2.462	0.001
74	A	74	GLN	0	0.016	0.021	4.138	-0.494	-0.145	0.001	-0.046	-0.303	0.000
75	A	75	LEU	0	0.022	0.013	3.098	-3.113	-2.096	0.249	-0.273	-0.994	0.001
76	A	76	ARG	1	0.918	0.964	6.038	4.176	4.176	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.037	0.028	8.917	-0.196	-0.196	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.038	-0.026	11.001	0.221	0.221	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.001	-0.002	13.674	0.162	0.162	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.825	0.897	15.500	0.552	0.552	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.018	0.005	18.128	0.048	0.048	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.011	0.011	20.440	0.015	0.015	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.028	0.031	22.187	-0.064	-0.064	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.030	-0.017	23.365	0.027	0.027	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.028	0.003	24.282	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.013	0.013	18.744	0.044	0.044	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.044	-0.025	18.176	-0.051	-0.051	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.915	0.963	16.454	0.588	0.588	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.017	-0.026	13.227	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.849	0.927	12.204	1.626	1.626	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.005	-0.005	7.408	0.072	0.072	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.864	-0.937	5.995	-5.148	-5.148	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.024	2.039	-1.850	-2.641	4.065	-0.854	-2.420	-0.007
94	A	94	ALA	0	0.026	-0.001	5.196	0.568	0.709	0.000	-0.007	-0.134	0.000
95	A	95	ASN	0	0.001	-0.016	4.585	-5.119	-4.760	0.000	-0.027	-0.331	0.000
96	A	96	PRO	0	-0.014	-0.002	2.265	-0.705	0.583	1.300	-0.517	-2.070	-0.002
97	A	97	LYS	1	0.891	0.964	2.256	-5.179	-5.032	3.941	-1.197	-2.890	0.012
98	A	98	THR	0	0.019	0.017	6.095	1.372	1.372	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.054	-0.011	9.050	0.051	0.051	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.923	0.908	11.788	0.357	0.357	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.043	-0.045	14.050	0.188	0.188	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.857	0.872	16.514	0.231	0.231	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.004	0.003	16.045	0.053	0.053	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.001	-0.005	20.875	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.815	0.891	23.548	0.086	0.086	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.032	-0.013	25.258	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.049	0.013	27.741	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.022	0.009	30.657	0.014	0.014	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.025	-0.004	32.123	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.041	-0.003	28.273	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.026	-0.038	27.202	0.010	0.010	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.004	-0.001	21.321	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.020	0.015	19.479	0.021	0.021	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.012	18.403	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.011	11.388	0.022	0.022	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.060	0.055	14.938	0.048	0.048	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.045	-0.009	11.762	0.215	0.215	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.057	0.023	13.176	-0.278	-0.278	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.014	-0.008	12.361	0.113	0.113	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.043	0.020	8.590	0.297	0.297	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.063	-0.020	7.799	1.150	1.150	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.004	-0.025	8.806	-0.540	-0.540	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.077	-0.029	12.011	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.005	15.630	-0.088	-0.088	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.014	-0.008	16.842	0.038	0.038	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.005	0.000	18.640	-0.057	-0.057	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.017	0.020	21.628	0.029	0.029	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.052	-0.012	23.740	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.031	0.017	26.234	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.006	0.030	26.289	0.014	0.014	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.734	0.827	29.048	-0.129	-0.129	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.026	0.004	32.411	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.063	0.000	33.970	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.014	-0.029	30.566	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.026	-0.011	29.559	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.009	-0.001	23.315	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.881	0.937	27.997	-0.143	-0.143	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.007	0.008	24.491	0.009	0.009	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.024	-0.025	22.963	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.027	-0.021	19.131	0.070	0.070	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.059	0.045	21.295	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.057	0.022	21.090	0.014	0.014	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.040	0.016	18.091	0.050	0.050	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.026	-0.018	16.291	0.091	0.091	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.025	0.001	17.214	0.012	0.012	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.055	0.012	15.107	0.087	0.087	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.041	-0.020	14.357	0.118	0.118	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.021	-0.015	13.513	-0.154	-0.154	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.029	16.265	0.069	0.069	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.030	-0.039	16.216	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.000	-0.015	19.061	0.037	0.037	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.057	-0.023	16.059	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.925	-0.948	19.766	-0.096	-0.096	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.049	0.021	21.209	-0.067	-0.067	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.893	-0.947	16.947	-0.376	-0.376	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.799	-0.811	16.325	-0.468	-0.468	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.020	-0.004	13.678	0.084	0.084	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.021	-0.003	16.852	-0.084	-0.084	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.043	0.005	12.565	0.083	0.083	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.022	0.007	18.490	-0.040	-0.040	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.030	0.019	19.828	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.016	0.041	14.792	0.029	0.029	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.042	0.015	18.473	-0.079	-0.079	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.017	0.000	19.616	0.028	0.028	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.010	0.001	22.337	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.852	-0.906	25.299	0.279	0.279	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.021	-0.009	27.577	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.018	-0.002	31.274	0.013	0.013	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.034	-0.020	33.949	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.021	0.017	30.543	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.046	-0.008	29.746	0.016	0.016	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.034	-0.026	25.026	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.052	0.018	26.206	-0.022	-0.022	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.020	-0.004	23.312	0.030	0.030	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.042	-0.009	21.532	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.727	-0.845	22.157	-0.070	-0.070	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.011	-0.019	16.003	0.015	0.015	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.974	-0.972	19.830	-0.320	-0.320	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.003	-0.003	22.272	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.013	-0.015	23.137	0.015	0.015	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.047	0.005	25.808	0.018	0.018	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.054	-0.011	24.070	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.044	0.008	28.806	0.016	0.016	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.054	-0.027	32.033	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.021	0.004	29.746	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.036	0.023	29.890	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.704	-0.776	25.450	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.866	0.934	27.691	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.013	-0.007	29.569	0.008	0.008	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.010	-0.007	31.712	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.013	-0.012	34.441	0.010	0.010	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.018	0.011	31.038	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.004	0.014	35.283	0.013	0.013	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.037	0.027	34.513	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.028	0.014	36.274	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.005	-0.009	38.386	0.009	0.009	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.822	-0.895	35.150	0.110	0.110	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.016	-0.023	37.918	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.009	37.752	0.008	0.008	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.027	-0.007	33.278	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.022	-0.026	37.604	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.017	0.006	36.822	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.001	-0.015	32.718	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.009	0.027	36.633	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.010	-0.006	39.293	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.030	0.023	36.206	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.006	-0.001	35.738	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.000	-0.001	37.773	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.039	39.892	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	0.015	36.265	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.012	-0.004	38.279	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.016	-0.007	40.742	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.057	-0.025	38.341	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.040	-0.027	36.523	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.005	0.003	40.394	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.858	-0.932	42.477	0.102	0.102	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.960	0.968	44.480	-0.064	-0.064	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.030	-0.011	45.933	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.005	0.006	44.137	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.008	0.007	47.232	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.003	0.005	50.530	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.922	0.952	53.891	-0.039	-0.039	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.044	-0.017	55.312	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.056	-0.005	53.569	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.042	-0.047	51.683	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.026	0.014	53.712	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.074	0.038	47.019	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.012	0.002	50.780	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.822	-0.878	53.308	0.026	0.026	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.029	0.015	45.899	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.031	0.000	47.563	0.007	0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.035	0.000	49.716	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.006	-0.002	50.068	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.024	0.003	45.880	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.017	0.010	46.854	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.897	0.965	48.249	-0.041	-0.041	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.024	-0.025	46.574	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.059	-0.017	43.398	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.026	0.008	42.294	0.007	0.007	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.836	-0.871	38.644	0.028	0.028	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.012	0.004	42.103	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.002	0.001	42.403	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.025	-0.010	42.314	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.027	-0.046	44.465	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.842	-0.915	40.489	-0.026	-0.026	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.006	0.005	38.617	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.024	-0.014	41.115	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.837	-0.911	42.260	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.059	-0.026	36.252	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.033	-0.015	38.395	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.028	40.618	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.016	-0.020	38.023	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.029	0.024	36.800	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.050	-0.024	40.713	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	-0.017	43.249	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.015	38.302	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.055	-0.055	42.521	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.000	0.014	45.141	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.032	0.000	46.490	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.068	0.054	46.985	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.056	0.019	44.548	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.010	-0.011	46.929	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.741	-0.827	50.044	0.026	0.026	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.016	0.021	43.865	0.005	0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.061	-0.039	47.055	0.004	0.004	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.011	0.015	48.273	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.005	-0.011	48.433	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.013	-0.002	43.810	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.859	0.934	47.500	-0.027	-0.027	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.851	-0.940	50.415	0.044	0.044	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.010	0.008	45.746	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.057	-0.015	45.184	0.004	0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.102	-0.051	48.897	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.078	-0.049	52.151	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.041	0.038	48.934	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.025	-0.012	42.459	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.080	-0.041	48.500	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.007	0.008	48.376	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.849	0.937	47.806	-0.083	-0.083	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.003	-0.012	42.240	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.003	0.008	41.060	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.034	-0.014	36.811	0.007	0.007	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.034	-0.009	37.604	0.010	0.010	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.019	-0.012	37.368	0.009	0.009	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.018	0.001	39.349	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.038	-0.018	37.199	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.004	-0.016	39.937	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.777	-0.866	33.982	0.169	0.169	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.725	-0.812	34.932	0.101	0.101	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.763	-0.866	29.418	0.170	0.170	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.042	-0.018	30.240	0.018	0.018	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.035	0.026	29.913	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.045	-0.006	32.678	0.005	0.005	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.015	0.012	30.154	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.723	-0.796	28.031	0.109	0.109	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.010	0.003	30.074	0.010	0.010	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.059	0.028	32.937	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.910	0.975	25.299	-0.075	-0.075	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.010	-0.020	28.985	0.006	0.006	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.078	-0.042	30.283	0.007	0.007	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.092	-0.060	31.948	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.018	-0.004	29.077	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.075	-0.043	25.505	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.927	-0.955	21.521	0.015	0.015	0.000	0.000	0.000	0.000
305	A	509	HOH	0	0.017	0.003	1.905	-16.152	-17.902	8.917	-3.437	-3.731	-0.042
306	A	511	HOH	0	-0.033	-0.030	27.808	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	512	HOH	0	-0.025	-0.028	37.507	0.000	0.000	0.000	0.000	0.000	0.000
308	A	516	HOH	0	-0.011	-0.032	12.417	-0.091	-0.091	0.000	0.000	0.000	0.000
309	A	517	HOH	0	-0.025	-0.031	51.840	0.000	0.000	0.000	0.000	0.000	0.000
310	A	519	HOH	0	0.008	0.003	27.220	0.004	0.004	0.000	0.000	0.000	0.000
311	A	529	HOH	0	-0.005	-0.024	18.649	-0.026	-0.026	0.000	0.000	0.000	0.000
312	A	531	HOH	0	0.008	-0.003	24.102	-0.025	-0.025	0.000	0.000	0.000	0.000
313	A	541	HOH	0	-0.027	-0.036	9.474	0.142	0.142	0.000	0.000	0.000	0.000
314	A	553	HOH	0	-0.028	-0.026	35.598	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	570	HOH	0	-0.054	-0.054	7.823	0.078	0.078	0.000	0.000	0.000	0.000
316	A	584	HOH	0	-0.041	-0.030	54.668	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	596	HOH	0	-0.008	-0.002	13.468	0.071	0.071	0.000	0.000	0.000	0.000
318	A	599	HOH	0	-0.027	-0.040	28.426	0.009	0.009	0.000	0.000	0.000	0.000
319	A	610	HOH	0	-0.036	-0.042	28.949	0.006	0.006	0.000	0.000	0.000	0.000
320	A	611	HOH	0	0.024	0.007	21.874	0.000	0.000	0.000	0.000	0.000	0.000
321	A	627	HOH	0	-0.019	-0.028	28.006	0.008	0.008	0.000	0.000	0.000	0.000
322	A	639	HOH	0	-0.011	-0.006	12.952	-0.069	-0.069	0.000	0.000	0.000	0.000
323	A	642	HOH	0	-0.014	-0.011	28.135	0.000	0.000	0.000	0.000	0.000	0.000
324	A	647	HOH	0	-0.053	-0.041	32.886	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	652	HOH	0	-0.025	-0.020	53.885	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	653	HOH	0	-0.005	-0.008	26.679	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	660	HOH	0	-0.030	-0.052	35.301	0.004	0.004	0.000	0.000	0.000	0.000
328	A	663	HOH	0	-0.025	-0.018	14.584	0.053	0.053	0.000	0.000	0.000	0.000
329	A	668	HOH	0	-0.026	-0.030	27.795	0.013	0.013	0.000	0.000	0.000	0.000
330	A	671	HOH	0	-0.023	-0.025	11.357	0.081	0.081	0.000	0.000	0.000	0.000
331	A	674	HOH	0	-0.040	-0.042	22.823	0.001	0.001	0.000	0.000	0.000	0.000
332	A	678	HOH	0	-0.005	-0.048	28.419	0.002	0.002	0.000	0.000	0.000	0.000
333	A	683	HOH	0	-0.002	-0.008	29.933	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	699	HOH	0	-0.014	-0.022	14.301	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	706	HOH	0	0.004	-0.008	28.718	0.000	0.000	0.000	0.000	0.000	0.000
336	A	707	HOH	0	-0.007	-0.005	11.155	-0.112	-0.112	0.000	0.000	0.000	0.000
337	A	720	HOH	0	0.001	-0.009	53.644	0.001	0.001	0.000	0.000	0.000	0.000
338	A	732	HOH	0	0.002	-0.006	39.135	0.002	0.002	0.000	0.000	0.000	0.000
339	A	744	HOH	0	0.011	-0.003	49.823	0.002	0.002	0.000	0.000	0.000	0.000
340	A	774	HOH	0	0.046	0.028	47.685	0.002	0.002	0.000	0.000	0.000	0.000
341	A	856	HOH	0	-0.002	-0.006	25.952	-0.012	-0.012	0.000	0.000	0.000	0.000
342	A	875	HOH	0	0.014	0.009	49.273	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 )