FMO DATABASE

FMODB ID: 59VGZ

Calculation Name: 5REZ-A-Xray108

Preferred Name:

Target Type:

Ligand Name: (1r,2s)-2-(thiophen-3-yl)cyclopentane-1-carboxamide

ligand 3-letter code: T54

PDB ID: 5REZ

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	360
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4541540.809974
FMO2-HF: Nuclear repulsion	4415309.315744
FMO2-HF: Total energy	-126231.494231
FMO2-MP2: Total energy	-126585.631523

3D Structure

Snapshot

Ligand structure

T54

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.
-58.867	-51.239	43.378	-15.267	-35.739	0.016

Interactive mode: IFIE and PIEDA for fragment #360(A:404:T54 )

Summations of interaction energy for fragment #360(A:404:T54 )

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.
-58.867	-51.239	43.378	-15.267	-35.739	-0.016

Interaction energy analysis for fragmet #360(A:404:T54 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : 0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	1	SER	0	0.003	0.001	39.217	-0.006	-0.006	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.057	-0.021	36.199	0.001	0.001	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.012	-0.001	29.918	0.008	0.008	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.944	0.955	28.844	-0.172	-0.172	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.913	0.967	22.133	-0.346	-0.346	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.028	0.002	25.655	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.022	0.021	22.426	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.011	-0.008	23.619	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.018	0.002	24.370	0.014	0.014	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.025	-0.016	21.552	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.042	0.033	22.912	0.023	0.023	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.851	0.913	24.872	-0.345	-0.345	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.028	0.019	18.712	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.787	-0.866	20.437	0.402	0.402	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.060	-0.024	21.419	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.034	-0.010	20.132	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.030	0.035	14.430	0.057	0.057	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	0.005	16.246	-0.088	-0.088	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.016	-0.007	13.818	0.076	0.076	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.015	-0.020	12.032	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.028	0.007	11.663	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.029	-0.003	11.495	0.016	0.016	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.021	-0.007	11.578	-0.049	-0.049	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.014	-0.005	10.232	0.038	0.038	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.036	0.002	6.182	-0.235	-0.235	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.004	0.002	8.770	0.154	0.154	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.064	-0.024	5.679	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.036	-0.024	8.926	-0.296	-0.296	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.026	0.005	10.988	0.178	0.178	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.008	-0.010	13.691	-0.072	-0.072	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.007	-0.007	16.387	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.001	0.001	19.663	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.738	-0.831	22.247	0.428	0.428	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.843	-0.891	24.617	0.374	0.374	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.008	0.013	18.908	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.011	-0.011	15.557	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.026	-0.022	14.624	0.038	0.038	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.023	0.006	10.496	-0.066	-0.066	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.042	0.027	5.936	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.850	0.905	7.621	-2.542	-2.542	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.053	-0.051	2.538	-4.004	-1.741	1.994	-0.897	-3.359	-0.005
42	A	42	VAL	0	0.019	0.003	6.098	-0.585	-0.585	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.057	-0.035	8.108	-0.330	-0.330	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.102	-0.040	6.489	-0.164	-0.164	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.028	0.010	7.526	-0.214	-0.214	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.006	-0.040	4.594	0.101	0.204	0.000	-0.022	-0.080	0.000
47	A	47	GLU	-1	-0.892	-0.945	5.559	-1.636	-1.636	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.780	-0.870	8.318	0.041	0.041	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.021	0.000	2.681	-3.287	-2.677	6.172	-1.556	-5.226	0.013
50	A	50	LEU	0	0.004	0.021	5.045	-0.307	-0.177	0.000	-0.003	-0.126	0.000
51	A	51	ASN	0	-0.107	-0.062	7.149	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.027	0.043	6.190	-0.111	-0.111	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.015	-0.017	9.297	0.141	0.141	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.038	-0.030	5.039	-0.276	-0.127	0.000	-0.018	-0.131	0.000
55	A	55	GLU	-1	-0.858	-0.937	11.768	0.609	0.609	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.889	-0.931	15.354	0.226	0.226	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.063	-0.052	10.864	-0.052	-0.052	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.001	-0.006	14.202	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.009	0.028	15.865	-0.063	-0.063	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.855	0.935	17.677	-0.235	-0.235	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.867	0.961	13.008	-0.382	-0.382	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.011	0.000	18.349	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.027	0.016	19.619	0.048	0.048	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.051	0.049	20.478	0.029	0.029	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.044	-0.027	17.198	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.011	0.009	13.385	0.010	0.010	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.002	0.011	16.203	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.024	0.029	16.146	0.040	0.040	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.048	-0.015	17.820	-0.061	-0.061	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.069	0.035	18.712	0.046	0.046	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.011	21.020	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.032	-0.024	21.542	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.014	0.003	24.098	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.001	0.009	20.449	0.047	0.047	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.014	0.004	21.038	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.915	0.968	22.550	-0.204	-0.204	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	0.011	19.348	0.016	0.016	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.050	-0.040	22.680	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.018	-0.010	22.762	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.015	0.010	17.522	0.042	0.042	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.000	0.013	18.039	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.008	0.025	12.523	0.171	0.171	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.013	0.024	14.559	-0.144	-0.144	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.040	-0.024	12.947	0.077	0.077	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.028	-0.010	7.606	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.007	0.008	8.709	0.408	0.408	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.038	-0.025	11.355	-0.169	-0.169	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.899	0.953	13.473	-0.696	-0.696	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.006	-0.011	14.808	-0.068	-0.068	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.834	0.912	18.421	-0.374	-0.374	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.008	-0.003	21.061	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.888	-0.952	23.714	0.249	0.249	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.031	-0.017	26.279	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.027	-0.001	25.786	0.029	0.029	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.025	0.009	22.919	-0.066	-0.066	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.007	0.016	25.885	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.851	0.923	25.533	-0.323	-0.323	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.012	0.000	25.005	0.034	0.034	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.046	-0.007	24.415	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.892	0.912	26.829	-0.278	-0.278	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.049	-0.049	22.457	0.031	0.031	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.944	0.968	24.033	-0.433	-0.433	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.019	0.016	19.420	0.045	0.045	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.019	-0.020	20.268	-0.059	-0.059	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.815	0.884	14.161	-1.023	-1.023	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.037	-0.014	17.689	-0.091	-0.091	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.043	0.011	19.459	0.056	0.056	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.024	0.007	19.471	0.025	0.025	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.030	0.007	20.617	-0.064	-0.064	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.050	-0.018	21.742	-0.043	-0.043	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.015	-0.032	20.631	0.067	0.067	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.011	-0.003	14.707	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.018	0.020	19.586	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.020	0.012	13.429	0.077	0.077	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.014	16.407	-0.113	-0.113	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.049	0.045	12.768	0.124	0.124	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.060	-0.020	12.246	-0.196	-0.196	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.029	0.002	8.389	0.182	0.182	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.001	-0.004	11.324	-0.053	-0.053	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.042	0.022	13.261	-0.047	-0.047	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.072	-0.031	15.111	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	-0.019	15.462	0.040	0.040	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.071	-0.022	14.624	-0.055	-0.055	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.028	0.002	16.808	-0.069	-0.069	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.009	17.351	0.096	0.096	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.007	-0.002	12.840	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.020	-0.008	18.938	0.099	0.099	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.020	-0.001	15.595	0.029	0.029	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.027	0.010	17.769	-0.059	-0.059	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.019	0.031	13.936	0.103	0.103	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.723	0.812	15.321	-0.578	-0.578	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.037	0.006	17.410	0.079	0.079	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.056	0.005	14.337	0.121	0.121	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.022	-0.035	14.189	0.071	0.071	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.022	-0.006	10.322	0.242	0.242	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.004	-0.006	11.074	-0.214	-0.214	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.872	0.930	11.236	-0.197	-0.197	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.022	0.007	11.417	-0.099	-0.099	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.015	-0.013	11.924	-0.269	-0.269	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.022	-0.006	7.585	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.070	0.052	7.173	-0.039	-0.039	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.072	0.027	3.033	-0.729	0.228	0.163	-0.309	-0.811	-0.003
143	A	143	GLY	0	0.021	0.016	4.649	0.008	0.050	0.000	-0.004	-0.038	0.000
144	A	144	SER	0	0.024	0.008	6.337	0.316	0.316	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.027	0.003	3.743	-1.089	-0.472	0.082	-0.121	-0.579	0.000
146	A	146	GLY	0	0.046	0.008	6.619	-0.535	-0.535	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.040	-0.026	9.532	-0.331	-0.331	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.025	-0.022	11.351	0.288	0.288	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.035	-0.035	14.052	-0.090	-0.090	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.023	-0.034	16.345	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.026	0.005	19.913	-0.065	-0.065	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.048	-0.019	23.560	0.015	0.015	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.927	-0.947	26.643	0.319	0.319	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.073	0.034	29.974	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.865	-0.920	30.752	0.300	0.300	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.019	-0.004	27.061	0.011	0.011	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.008	0.004	22.069	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.029	-0.007	23.204	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.042	0.006	17.718	0.022	0.022	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.017	0.010	17.400	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.033	0.018	9.010	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.027	0.051	9.263	-0.174	-0.174	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.048	0.018	5.747	-0.110	-0.110	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.026	-0.005	3.955	-0.552	-0.039	0.036	-0.095	-0.455	0.000
165	A	165	MET	0	0.017	0.020	2.495	-10.604	-7.798	11.132	-4.019	-9.919	0.013
166	A	166	GLU	-1	-0.870	-0.916	1.832	-12.252	-16.261	10.998	-2.915	-4.075	0.040
167	A	167	LEU	0	-0.003	0.000	1.834	-15.767	-17.720	8.220	-3.371	-2.897	-0.049
168	A	168	PRO	0	0.013	-0.008	4.558	-0.351	-0.232	0.000	-0.004	-0.115	0.000
169	A	169	THR	0	-0.038	-0.021	5.845	0.424	0.424	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.022	0.020	6.657	0.320	0.320	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.029	0.001	7.602	0.379	0.379	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.039	-0.031	6.178	0.223	0.223	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.050	0.022	6.629	-1.065	-1.065	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.021	-0.008	6.941	1.694	1.694	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.037	-0.010	8.226	-0.340	-0.340	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.734	-0.848	10.719	1.120	1.120	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.015	-0.016	13.129	0.178	0.178	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.961	-0.970	15.500	0.666	0.666	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.003	0.002	11.537	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.013	-0.019	11.120	0.168	0.168	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.033	0.003	4.506	-0.319	-0.051	0.004	-0.042	-0.230	0.000
182	A	182	TYR	0	-0.057	-0.015	10.623	-0.481	-0.481	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.056	0.020	11.504	0.213	0.213	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.037	-0.011	11.751	0.103	0.103	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.019	0.004	6.969	-0.125	-0.125	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.050	0.027	5.503	0.069	0.069	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.688	-0.782	2.995	1.758	2.657	1.805	-1.019	-1.684	0.001
188	A	188	ARG	1	0.910	0.951	2.665	0.566	0.677	0.894	0.915	-1.920	-0.005
189	A	189	GLN	0	-0.010	-0.014	2.582	-8.565	-4.945	1.848	-1.832	-3.636	-0.021
190	A	190	THR	0	-0.009	-0.013	3.507	0.318	0.510	0.030	0.061	-0.284	0.000
191	A	191	ALA	0	-0.013	-0.007	6.578	-0.354	-0.354	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.020	0.012	4.007	0.920	1.081	0.000	-0.013	-0.148	0.000
193	A	193	ALA	0	0.003	0.011	8.413	-0.193	-0.193	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.026	0.012	10.919	0.205	0.205	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.002	12.359	-0.119	-0.119	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.013	-0.005	15.757	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.812	-0.878	16.196	0.410	0.410	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.029	-0.036	18.125	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.012	-0.010	21.168	0.040	0.040	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.034	-0.008	20.844	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.016	-0.029	24.890	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.015	0.001	28.043	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.017	0.011	24.335	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.005	0.026	27.136	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	-0.007	29.310	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.018	30.634	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.025	-0.021	29.590	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.003	0.005	31.664	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.012	-0.038	34.671	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.032	0.015	33.477	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.003	-0.002	34.823	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.008	0.011	36.480	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.018	-0.007	37.727	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.044	-0.035	36.741	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.023	0.001	39.572	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.850	-0.915	36.802	0.087	0.087	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.873	0.909	39.228	-0.090	-0.090	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.039	-0.023	36.093	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.022	0.014	37.257	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.015	0.026	40.042	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.010	-0.001	41.313	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.922	0.951	44.387	-0.045	-0.045	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.039	-0.008	43.376	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.049	0.000	43.825	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.050	-0.052	39.352	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.034	0.022	41.694	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.072	0.040	36.587	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.001	-0.004	37.511	0.009	0.009	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.824	-0.878	38.175	0.066	0.066	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.038	0.015	32.516	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.038	0.001	33.784	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.037	0.002	33.454	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.001	-0.003	33.900	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.014	-0.001	30.487	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.012	0.006	29.396	0.005	0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.894	0.964	29.089	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.028	-0.025	28.641	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.035	-0.009	23.733	0.010	0.010	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.005	-0.019	24.647	0.028	0.028	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.862	-0.897	23.800	0.279	0.279	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.016	0.009	26.911	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.009	-0.006	30.134	0.021	0.021	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.025	-0.001	31.880	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.017	-0.019	34.462	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.855	-0.916	33.073	0.230	0.230	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.025	-0.008	29.218	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.011	-0.001	33.675	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.845	-0.915	37.255	0.171	0.171	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.054	-0.027	31.332	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.032	-0.013	33.306	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.030	0.024	36.501	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.013	-0.017	37.920	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.014	0.019	34.389	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.012	0.002	39.087	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.030	-0.013	41.613	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.037	-0.020	39.818	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.047	-0.046	40.672	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.007	0.019	43.737	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.017	0.006	41.964	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.094	0.060	42.304	0.011	0.011	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.033	0.006	37.447	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.002	0.005	39.199	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.742	-0.834	40.936	0.087	0.087	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.006	0.023	36.796	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.049	-0.033	36.505	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.019	0.017	37.290	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.021	-0.009	38.637	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.008	0.000	31.275	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.867	0.939	34.718	-0.068	-0.068	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.840	-0.933	36.490	0.040	0.040	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.021	0.002	33.953	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.047	-0.004	29.950	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.078	-0.028	33.250	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.071	-0.044	36.139	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.027	0.024	33.463	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.023	-0.020	31.534	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.087	-0.044	35.272	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.006	0.003	35.159	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.890	0.970	36.157	-0.035	-0.035	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.018	-0.001	32.894	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.048	-0.017	32.937	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.015	0.020	32.149	0.009	0.009	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.028	-0.001	31.532	0.012	0.012	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.017	-0.021	27.065	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.016	-0.006	28.974	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.055	-0.015	23.721	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.005	-0.010	27.816	0.010	0.010	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.769	-0.817	24.890	0.228	0.228	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.729	-0.812	22.353	0.322	0.322	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.788	-0.876	18.761	0.597	0.597	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.033	-0.011	23.373	0.026	0.026	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.024	0.018	25.398	-0.031	-0.031	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.040	-0.007	27.884	-0.016	-0.016	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.019	0.019	29.315	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.728	-0.803	26.088	0.400	0.400	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.010	0.000	29.576	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.028	0.014	32.472	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.907	0.947	27.488	-0.373	-0.373	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.001	-0.015	29.348	-0.029	-0.029	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.073	-0.039	33.241	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.036	-0.014	36.510	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.032	-0.006	36.037	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.089	-0.048	34.059	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.925	-0.952	33.491	0.275	0.275	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.006	-0.031	22.927	0.015	0.015	0.000	0.000	0.000	0.000
306	A	518	HOH	0	-0.025	-0.030	28.094	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	519	HOH	0	-0.013	-0.035	15.120	0.046	0.046	0.000	0.000	0.000	0.000
308	A	527	HOH	0	-0.024	-0.030	46.218	0.003	0.003	0.000	0.000	0.000	0.000
309	A	530	HOH	0	-0.047	-0.043	44.703	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	540	HOH	0	-0.007	-0.006	12.155	-0.040	-0.040	0.000	0.000	0.000	0.000
311	A	541	HOH	0	-0.002	-0.007	9.245	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	550	HOH	0	-0.041	-0.040	19.362	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	554	HOH	0	-0.034	-0.034	25.246	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	559	HOH	0	-0.021	-0.029	20.871	0.001	0.001	0.000	0.000	0.000	0.000
315	A	561	HOH	0	-0.003	-0.011	15.344	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	563	HOH	0	-0.034	-0.032	39.043	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	564	HOH	0	0.004	-0.020	24.519	0.004	0.004	0.000	0.000	0.000	0.000
318	A	573	HOH	0	-0.010	-0.011	45.600	0.000	0.000	0.000	0.000	0.000	0.000
319	A	574	HOH	0	-0.030	-0.024	29.671	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	578	HOH	0	-0.036	-0.029	10.459	-0.053	-0.053	0.000	0.000	0.000	0.000
321	A	580	HOH	0	-0.017	-0.026	10.469	0.237	0.237	0.000	0.000	0.000	0.000
322	A	582	HOH	0	-0.051	-0.038	30.990	0.001	0.001	0.000	0.000	0.000	0.000
323	A	583	HOH	0	-0.008	-0.013	26.275	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	584	HOH	0	0.047	0.031	26.244	0.003	0.003	0.000	0.000	0.000	0.000
325	A	586	HOH	0	-0.055	-0.038	44.307	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	588	HOH	0	-0.005	-0.002	22.466	0.017	0.017	0.000	0.000	0.000	0.000
327	A	590	HOH	0	-0.019	-0.013	27.870	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	592	HOH	0	-0.060	-0.045	24.740	-0.013	-0.013	0.000	0.000	0.000	0.000
329	A	599	HOH	0	-0.021	-0.018	24.466	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	604	HOH	0	-0.045	-0.045	28.680	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	609	HOH	0	-0.025	-0.046	27.318	0.011	0.011	0.000	0.000	0.000	0.000
332	A	610	HOH	0	-0.040	-0.042	5.627	-0.202	-0.172	0.000	-0.003	-0.026	0.000
333	A	611	HOH	0	-0.026	-0.041	24.500	0.001	0.001	0.000	0.000	0.000	0.000
334	A	613	HOH	0	-0.003	-0.007	25.695	-0.018	-0.018	0.000	0.000	0.000	0.000
335	A	627	HOH	0	0.024	0.008	17.898	0.031	0.031	0.000	0.000	0.000	0.000
336	A	629	HOH	0	-0.041	-0.046	16.252	0.031	0.031	0.000	0.000	0.000	0.000
337	A	635	HOH	0	-0.004	-0.010	28.962	0.006	0.006	0.000	0.000	0.000	0.000
338	A	644	HOH	0	-0.028	-0.029	17.781	-0.016	-0.016	0.000	0.000	0.000	0.000
339	A	649	HOH	0	0.004	0.003	26.338	0.011	0.011	0.000	0.000	0.000	0.000
340	A	650	HOH	0	-0.002	-0.011	10.672	0.070	0.070	0.000	0.000	0.000	0.000
341	A	655	HOH	0	-0.012	-0.028	7.285	-0.162	-0.162	0.000	0.000	0.000	0.000
342	A	657	HOH	0	-0.005	-0.004	22.005	0.002	0.002	0.000	0.000	0.000	0.000
343	A	659	HOH	0	-0.013	-0.007	21.460	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	660	HOH	0	0.033	0.021	22.358	0.016	0.016	0.000	0.000	0.000	0.000
345	A	664	HOH	0	-0.004	-0.001	25.417	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	674	HOH	0	0.032	0.023	26.665	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	688	HOH	0	-0.023	-0.016	21.836	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	690	HOH	0	-0.013	-0.018	6.486	-0.264	-0.264	0.000	0.000	0.000	0.000
349	A	692	HOH	0	0.002	-0.007	41.198	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	695	HOH	0	0.004	0.001	9.260	0.007	0.007	0.000	0.000	0.000	0.000
351	A	702	HOH	0	-0.016	-0.021	27.487	0.002	0.002	0.000	0.000	0.000	0.000
352	A	704	HOH	0	0.031	0.015	22.938	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	710	HOH	0	-0.022	-0.021	19.122	-0.019	-0.019	0.000	0.000	0.000	0.000
354	A	725	HOH	0	0.015	0.003	28.612	0.004	0.004	0.000	0.000	0.000	0.000
355	A	726	HOH	0	-0.032	-0.030	41.231	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	727	HOH	0	0.021	0.005	42.621	0.000	0.000	0.000	0.000	0.000	0.000
357	A	793	HOH	0	-0.014	-0.013	25.705	0.004	0.004	0.000	0.000	0.000	0.000
358	A	799	HOH	0	0.011	0.004	24.356	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	814	HOH	0	0.024	0.020	41.441	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #360(A:404:T54 )