FMO DATABASE

FMODB ID: J3429

Calculation Name: 7LMF-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-(benzotriazol-1-yl)-~{n}-[4-(1~{h}-imidazol-4-yl)phenyl]-~{n}-(thiophen-3-ylmethyl)ethanamide

ligand 3-letter code: Y6G

PDB ID: 7LMF

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-01-04

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	After hydrogen addition by Protonate 3D, the hydrogen position of ligand was manually changed.
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	337
LigandCharge	Y6G=0
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4516427.257984
FMO2-HF: Nuclear repulsion	4390814.679146
FMO2-HF: Total energy	-125612.578838
FMO2-MP2: Total energy	-125965.522784

3D Structure

Snapshot

Ligand structure

Y6G

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.
-106.133	-73.763	65.631	-24.352	-73.649	-0.008

Interactive mode: IFIE and PIEDA for fragment #337(A:401:Y6G)

Summations of interaction energy for fragment #337(A:401:Y6G)

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.
-106.133	-73.763	65.631	-24.352	-73.649	0.008

Interaction energy analysis for fragmet #337(A:401:Y6G)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.044

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	-0.013	-0.001	34.270	-0.009	-0.009	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.031	-0.016	31.031	-0.003	-0.003	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.007	-0.008	25.672	0.018	0.018	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.954	0.962	22.813	-0.319	-0.319	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.930	0.966	17.676	-0.663	-0.663	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.031	0.001	20.671	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.028	0.021	18.004	0.045	0.045	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.003	-0.003	20.001	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.022	0.004	20.785	0.041	0.041	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	-0.007	18.492	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.027	20.218	0.040	0.040	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.845	0.907	22.539	-0.603	-0.603	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.031	0.018	16.595	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.803	-0.869	18.227	0.806	0.806	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.073	-0.026	19.283	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.023	-0.011	19.004	-0.076	-0.076	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.023	0.057	14.253	0.191	0.191	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.001	-0.001	15.307	-0.149	-0.149	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.013	-0.004	12.808	0.133	0.133	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.010	-0.012	10.526	-0.101	-0.101	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.033	-0.003	9.181	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.056	-0.002	7.597	-0.214	-0.214	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.003	-0.006	7.216	0.527	0.527	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.019	-0.008	4.240	-1.096	-0.915	0.000	-0.058	-0.123	0.000
25	A	25	THR	0	-0.015	0.006	2.153	-7.278	-7.419	6.191	-2.195	-3.856	0.016
26	A	26	THR	0	0.021	0.017	4.994	-0.705	-0.590	0.000	-0.018	-0.096	0.000
27	A	27	LEU	0	-0.055	-0.017	4.635	-0.404	-0.251	-0.001	-0.011	-0.142	0.000
28	A	28	ASN	0	-0.037	-0.024	8.107	-0.678	-0.678	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.022	0.007	10.658	0.153	0.153	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.013	-0.004	13.279	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.048	-0.033	16.215	-0.068	-0.068	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.016	0.008	19.534	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.779	-0.870	22.293	0.654	0.654	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.854	-0.922	24.016	0.558	0.558	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.003	-0.009	18.832	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.015	-0.007	14.826	0.039	0.039	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.016	-0.017	15.056	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.008	-0.001	9.672	0.061	0.061	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.042	0.030	6.441	-0.094	-0.094	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.849	0.901	7.507	-1.998	-1.998	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.037	-0.040	3.108	-7.833	-3.177	1.142	-1.477	-4.321	-0.015
42	A	42	VAL	0	0.026	0.014	3.362	-2.297	-1.348	0.020	-0.359	-0.610	-0.003
43	A	43	ILE	0	-0.067	-0.035	5.150	1.042	1.151	-0.001	-0.005	-0.104	0.000
44	A	44	CYS	0	-0.067	-0.023	3.125	-0.623	-0.087	0.028	-0.101	-0.463	0.000
45	A	45	THR	0	-0.009	-0.030	2.967	3.595	5.138	1.648	-0.933	-2.257	-0.006
46	A	46	SER	0	0.031	-0.019	2.674	-6.350	-3.349	1.867	-1.305	-3.563	-0.004
47	A	47	GLU	-1	-0.915	-0.956	3.683	-2.602	-2.689	0.095	0.461	-0.469	0.002
48	A	48	ASP	-1	-0.804	-0.871	5.856	0.920	0.920	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.009	0.013	2.711	-5.228	-2.591	5.699	-1.708	-6.628	0.012
50	A	50	LEU	0	-0.010	0.012	5.871	0.021	0.021	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.090	-0.055	7.842	0.129	0.129	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.018	0.038	6.486	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.001	-0.009	9.740	0.107	0.107	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.034	-0.034	4.815	-0.477	-0.277	0.000	-0.026	-0.174	0.000
55	A	55	GLU	-1	-0.923	-0.953	11.655	0.546	0.546	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.856	-0.920	14.499	0.223	0.223	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.069	-0.046	8.112	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.023	-0.027	11.832	0.050	0.050	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.020	0.023	13.111	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.867	0.943	13.386	-0.259	-0.259	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.820	0.926	8.379	-1.242	-1.242	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.068	0.034	14.489	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.011	-0.018	16.283	0.064	0.064	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.013	0.004	17.499	0.045	0.045	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.015	-0.007	12.697	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.018	-0.013	10.681	0.113	0.113	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.001	0.003	12.927	-0.069	-0.069	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.031	0.014	13.886	0.063	0.063	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.024	-0.015	16.070	-0.105	-0.105	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.027	0.018	17.702	0.083	0.083	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.005	-0.001	20.213	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.020	-0.022	20.892	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.010	0.021	22.446	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.032	0.014	19.157	0.039	0.039	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.013	-0.013	19.793	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.838	0.906	20.140	-0.327	-0.327	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.027	0.019	16.420	0.011	0.011	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.069	-0.046	19.823	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.001	-0.007	20.207	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.023	0.029	15.680	0.022	0.022	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.035	-0.016	16.697	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.019	0.025	12.547	0.115	0.115	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.002	0.017	14.663	-0.100	-0.100	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.016	-0.009	12.635	0.065	0.065	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.020	-0.010	7.465	-0.090	-0.090	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.004	0.003	8.843	0.244	0.244	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.034	-0.022	10.558	-0.196	-0.196	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.892	0.941	13.172	-0.844	-0.844	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.002	-0.007	12.956	-0.096	-0.096	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.844	0.924	17.071	-0.529	-0.529	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.002	0.009	19.467	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.828	-0.912	22.004	0.378	0.378	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.018	24.668	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.018	0.003	24.846	0.043	0.043	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.014	-0.011	22.317	-0.095	-0.095	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.002	0.006	25.543	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.896	0.943	24.589	-0.559	-0.559	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.007	0.009	24.516	0.067	0.067	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.026	-0.002	23.240	-0.049	-0.049	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.990	0.991	26.173	-0.526	-0.526	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.074	-0.053	22.465	0.066	0.066	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.867	0.919	23.724	-0.770	-0.770	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.017	0.011	19.444	0.095	0.095	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.003	-0.009	20.249	-0.096	-0.096	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.804	0.887	14.086	-1.409	-1.409	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.011	16.690	-0.127	-0.127	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.025	-0.007	19.509	0.093	0.093	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.001	0.001	19.114	0.064	0.064	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.040	0.012	19.589	-0.122	-0.122	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.018	0.016	20.664	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.007	-0.023	18.331	0.126	0.126	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.025	-0.006	12.270	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.027	0.021	16.364	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.010	9.685	0.143	0.143	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.006	0.008	12.885	-0.298	-0.298	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.022	0.031	8.946	0.323	0.323	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.031	-0.009	9.491	-0.651	-0.651	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.059	0.014	6.455	0.720	0.720	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.034	-0.023	10.781	-0.251	-0.251	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.053	0.029	12.438	-0.132	-0.132	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.061	-0.016	14.129	-0.087	-0.087	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.010	-0.028	13.970	0.115	0.115	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.047	-0.006	11.924	-0.168	-0.168	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.018	-0.002	13.387	-0.196	-0.196	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.012	13.687	0.236	0.236	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.016	-0.005	8.057	-0.112	-0.112	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.018	0.022	14.677	0.254	0.254	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.027	-0.006	12.077	0.084	0.084	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.038	0.023	14.768	-0.082	-0.082	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.016	0.024	13.404	0.221	0.221	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.724	0.827	14.290	-1.253	-1.253	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.052	0.022	16.980	0.110	0.110	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.053	0.003	15.320	0.178	0.178	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.040	0.000	13.417	0.100	0.100	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.007	0.012	10.797	0.303	0.303	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.002	0.000	8.946	-0.434	-0.434	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.885	0.953	9.327	-0.634	-0.634	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.025	0.015	7.907	-0.284	-0.284	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.019	-0.014	6.344	-0.860	-0.860	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.007	0.002	3.032	-0.482	0.911	0.154	-0.402	-1.145	0.003
141	A	141	LEU	0	0.061	0.042	2.429	-8.237	-6.068	2.061	-1.429	-2.800	-0.011
142	A	142	ASN	0	0.043	0.014	3.726	2.210	4.528	0.178	-0.530	-1.967	0.004
143	A	143	GLY	0	0.051	0.027	4.617	-0.737	-0.328	0.007	-0.067	-0.349	0.001
144	A	144	SER	0	-0.028	-0.020	3.707	0.742	1.462	0.017	-0.147	-0.590	0.001
145	A	145	CYS	0	-0.032	0.000	2.521	-6.499	-6.472	5.528	-1.675	-3.880	0.007
146	A	146	GLY	0	0.047	0.016	5.136	-2.046	-1.890	-0.001	-0.015	-0.141	0.000
147	A	147	SER	0	-0.051	-0.024	7.808	-0.939	-0.939	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.010	-0.005	9.590	0.462	0.462	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.037	-0.025	12.193	-0.050	-0.050	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.036	-0.033	13.939	-0.142	-0.142	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.032	-0.002	17.707	-0.083	-0.083	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.054	-0.026	21.075	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.853	-0.918	24.214	0.590	0.590	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.036	0.015	27.806	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.859	-0.944	28.841	0.542	0.542	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.058	-0.009	26.102	0.014	0.014	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.010	-0.014	20.593	0.016	0.016	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.012	-0.001	22.204	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.059	0.022	16.935	0.072	0.072	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.004	0.013	16.010	-0.116	-0.116	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.022	0.020	7.254	-0.372	-0.372	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.036	0.035	9.605	-0.296	-0.296	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.002	-0.005	2.018	-12.610	-14.086	7.344	-2.162	-3.705	0.025
164	A	164	HIS	0	-0.010	-0.007	4.100	-1.468	-0.783	0.026	-0.088	-0.623	0.000
165	A	165	MET	0	0.001	0.004	2.258	-10.568	-5.994	11.821	-4.833	-11.563	0.017
166	A	166	GLU	-1	-0.839	-0.911	1.922	-22.947	-21.038	11.234	-2.798	-10.345	-0.001
167	A	167	LEU	0	-0.017	-0.001	3.714	-2.270	-1.202	0.025	-0.236	-0.856	0.000
168	A	168	PRO	0	0.010	-0.005	5.450	-0.888	-0.888	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.023	-0.024	7.825	-0.312	-0.312	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.009	0.013	6.067	-0.298	-0.298	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.054	-0.010	6.676	-0.190	-0.190	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.032	-0.030	3.398	1.811	2.548	0.010	-0.160	-0.587	0.000
173	A	173	ALA	0	0.036	0.012	6.460	-1.990	-1.990	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.040	0.001	6.845	2.430	2.430	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.002	8.213	-0.699	-0.699	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.744	-0.841	10.731	1.691	1.691	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.024	-0.026	13.260	0.159	0.159	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.932	-0.957	15.542	0.841	0.841	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.004	0.005	11.505	-0.115	-0.115	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.025	-0.040	11.004	0.016	0.016	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.031	0.001	4.402	-0.297	0.023	0.008	-0.048	-0.279	0.000
182	A	182	TYR	0	-0.068	-0.013	10.431	-0.592	-0.592	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.041	0.011	10.733	0.325	0.325	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.061	-0.018	10.678	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.000	0.006	5.749	-0.169	-0.169	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.035	0.021	4.626	0.014	0.158	-0.001	-0.023	-0.120	0.000
187	A	187	ASP	-1	-0.694	-0.788	2.587	-2.130	-1.300	5.023	-2.837	-3.017	-0.013
188	A	188	ARG	1	0.897	0.948	2.325	4.510	1.891	2.020	3.029	-2.430	-0.006
189	A	189	GLN	0	-0.009	-0.007	2.406	-11.973	-7.183	3.422	-2.544	-5.668	-0.022
190	A	190	THR	0	-0.006	-0.014	3.363	0.470	0.382	0.047	0.440	-0.399	0.001
191	A	191	ALA	0	-0.012	-0.009	5.237	-0.057	-0.057	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.002	0.005	3.034	1.129	1.538	0.020	-0.088	-0.340	0.000
193	A	193	ALA	0	0.000	-0.002	7.962	0.142	0.142	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.000	0.010	11.146	0.110	0.110	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.002	0.000	12.441	-0.192	-0.192	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.007	-0.010	16.000	0.057	0.057	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.804	-0.890	16.125	1.099	1.099	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.031	-0.038	19.120	-0.071	-0.071	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.020	-0.013	20.879	0.074	0.074	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.005	19.424	-0.030	-0.030	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.024	-0.031	23.723	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.008	26.769	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.014	-0.002	21.938	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.009	0.025	25.161	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.010	-0.008	26.984	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.014	0.019	27.710	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.031	-0.021	25.749	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.034	0.015	28.286	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.010	-0.024	31.430	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.021	0.010	29.454	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.006	30.959	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.018	-0.003	32.463	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.048	-0.020	33.948	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.046	-0.037	32.189	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.007	0.010	35.128	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.874	-0.954	32.985	0.172	0.172	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.906	0.928	35.861	-0.149	-0.149	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.051	-0.025	32.955	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.018	0.013	33.863	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.004	0.010	37.259	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.017	-0.004	39.709	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.954	0.977	42.282	-0.139	-0.139	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.007	0.014	42.195	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.055	0.030	43.259	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.016	-0.024	38.984	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.005	0.010	41.983	0.009	0.009	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.051	0.022	35.872	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.009	-0.011	37.755	0.016	0.016	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.783	-0.903	38.539	0.182	0.182	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.055	-0.035	32.072	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.032	0.007	33.923	0.014	0.014	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.006	0.018	34.067	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.011	-0.011	34.271	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.025	0.013	30.788	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.046	0.013	29.668	0.018	0.018	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.877	0.968	30.125	-0.167	-0.167	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.049	-0.043	28.710	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.019	0.002	22.858	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.016	-0.003	24.988	0.055	0.055	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.881	-0.889	23.969	0.601	0.601	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.008	0.018	27.143	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.028	-0.011	29.923	0.036	0.036	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.036	-0.006	30.757	-0.032	-0.032	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.022	-0.013	33.548	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.840	-0.914	32.434	0.421	0.421	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.000	0.010	28.047	-0.025	-0.025	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.010	-0.003	32.574	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.852	-0.908	35.928	0.318	0.318	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.020	-0.008	29.806	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.066	-0.032	30.993	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.042	0.031	34.395	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.017	-0.024	35.685	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.017	0.010	31.495	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.040	-0.016	36.226	-0.021	-0.021	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.019	-0.015	38.935	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.033	-0.012	36.977	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.032	-0.038	37.244	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.005	0.019	40.480	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.022	-0.005	38.990	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.056	0.062	39.877	0.019	0.019	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.065	0.026	35.688	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.015	-0.016	37.616	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.860	-0.929	39.717	0.190	0.190	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.023	0.008	34.479	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.068	-0.039	35.026	0.007	0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.011	0.001	36.103	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.007	0.001	36.402	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.006	-0.002	29.787	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.860	0.927	33.596	-0.196	-0.196	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.977	-0.985	35.607	0.138	0.138	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.051	0.024	31.934	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.082	-0.036	29.051	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.079	-0.035	32.244	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.034	-0.027	35.344	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.018	0.028	32.050	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.001	0.000	28.874	0.008	0.008	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.026	-0.020	32.877	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.001	0.002	32.460	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.889	0.966	32.995	-0.127	-0.127	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.022	-0.018	29.361	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.003	0.006	29.321	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.000	0.002	28.054	0.015	0.015	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.030	-0.008	27.081	0.016	0.016	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.005	0.016	24.312	-0.019	-0.019	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.027	-0.009	25.456	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.031	-0.009	21.282	-0.015	-0.015	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.017	-0.001	25.053	0.012	0.012	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.788	-0.864	20.716	0.524	0.524	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.740	-0.824	20.013	0.720	0.720	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.798	-0.892	15.824	1.286	1.286	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.041	-0.015	20.119	0.054	0.054	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.001	-0.010	22.764	-0.053	-0.053	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.048	-0.006	25.154	-0.029	-0.029	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.016	0.009	26.806	-0.029	-0.029	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.744	-0.818	23.130	0.795	0.795	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.013	0.004	26.181	-0.028	-0.028	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.051	0.027	28.791	-0.028	-0.028	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.835	0.931	23.201	-0.737	-0.737	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.034	-0.041	24.958	-0.052	-0.052	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.068	-0.034	29.354	-0.031	-0.031	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.063	-0.041	32.668	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.017	0.005	32.075	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.021	-0.007	30.245	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.007	0.000	30.330	0.009	0.009	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.929	-0.959	27.541	0.528	0.528	0.000	0.000	0.000	0.000
306	A	505	HOH	0	-0.040	-0.061	12.365	0.042	0.042	0.000	0.000	0.000	0.000
307	A	506	HOH	0	-0.006	-0.013	21.719	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	510	HOH	0	-0.011	-0.006	7.416	-0.074	-0.074	0.000	0.000	0.000	0.000
309	A	511	HOH	0	-0.048	-0.035	9.377	-0.060	-0.060	0.000	0.000	0.000	0.000
310	A	512	HOH	0	-0.003	0.001	22.823	0.019	0.019	0.000	0.000	0.000	0.000
311	A	514	HOH	0	0.001	-0.014	38.890	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	515	HOH	0	0.021	0.002	18.011	0.045	0.045	0.000	0.000	0.000	0.000
313	A	516	HOH	0	0.021	-0.012	6.809	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	517	HOH	0	-0.009	-0.025	19.022	-0.045	-0.045	0.000	0.000	0.000	0.000
315	A	518	HOH	0	-0.062	-0.046	21.720	-0.030	-0.030	0.000	0.000	0.000	0.000
316	A	519	HOH	0	-0.059	-0.046	23.560	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	520	HOH	0	-0.018	-0.023	23.262	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	522	HOH	0	0.028	0.016	15.496	0.056	0.056	0.000	0.000	0.000	0.000
319	A	524	HOH	0	-0.020	-0.029	10.342	0.356	0.356	0.000	0.000	0.000	0.000
320	A	525	HOH	0	-0.005	-0.007	13.932	-0.057	-0.057	0.000	0.000	0.000	0.000
321	A	526	HOH	0	-0.039	-0.042	13.669	0.085	0.085	0.000	0.000	0.000	0.000
322	A	527	HOH	0	-0.023	-0.042	24.154	0.022	0.022	0.000	0.000	0.000	0.000
323	A	528	HOH	0	-0.032	-0.036	13.408	-0.054	-0.054	0.000	0.000	0.000	0.000
324	A	530	HOH	0	-0.023	-0.023	12.599	-0.100	-0.100	0.000	0.000	0.000	0.000
325	A	532	HOH	0	-0.044	-0.043	5.486	-0.485	-0.442	0.000	-0.004	-0.039	0.000
326	A	533	HOH	0	0.003	-0.007	7.873	0.012	0.012	0.000	0.000	0.000	0.000
327	A	535	HOH	0	-0.026	-0.021	23.914	0.004	0.004	0.000	0.000	0.000	0.000
328	A	536	HOH	0	0.011	-0.005	9.815	0.055	0.055	0.000	0.000	0.000	0.000
329	A	537	HOH	0	-0.002	-0.008	24.060	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	538	HOH	0	-0.015	0.000	21.876	-0.030	-0.030	0.000	0.000	0.000	0.000
331	A	539	HOH	0	0.043	0.027	43.250	0.001	0.001	0.000	0.000	0.000	0.000
332	A	540	HOH	0	-0.004	-0.002	17.356	0.046	0.046	0.000	0.000	0.000	0.000
333	A	541	HOH	0	-0.048	-0.034	38.292	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	542	HOH	0	0.002	-0.004	28.515	0.014	0.014	0.000	0.000	0.000	0.000
335	A	545	HOH	0	0.001	0.000	27.185	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	552	HOH	0	-0.016	-0.022	25.628	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #337(A:401:Y6G)