FMO DATABASE

FMODB ID: 3QK7L

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	-4516423.201139
FMO2-HF: Nuclear repulsion	4390810.585755
FMO2-HF: Total energy	-125612.615385
FMO2-MP2: Total energy	-125965.568204

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.
-129.746	-96.544	69.522	-27.151	-75.576	0.026

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.
-129.746	-96.544	69.522	-27.151	-75.576	-0.026

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 : -0.026 / q_NPA : 0.017

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	-0.015	-0.002	34.270	-0.010	-0.010	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.029	-0.014	31.030	-0.001	-0.001	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.007	-0.008	25.665	0.010	0.010	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.954	0.962	22.828	-0.545	-0.545	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.930	0.965	17.693	-1.034	-1.034	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.031	0.001	20.668	0.001	0.001	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.028	0.021	17.995	0.045	0.045	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.003	-0.003	19.991	-0.119	-0.119	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.022	0.004	20.799	0.048	0.048	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	-0.007	18.511	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.027	20.234	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.845	0.907	22.551	-0.565	-0.565	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.031	0.018	16.607	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.803	-0.869	18.238	0.736	0.736	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.074	-0.026	19.293	-0.060	-0.060	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.023	-0.011	19.023	-0.118	-0.118	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.023	0.057	14.266	0.123	0.123	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.001	-0.001	15.346	-0.138	-0.138	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.012	-0.003	12.498	0.378	0.378	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.010	-0.011	10.392	-0.089	-0.089	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.031	-0.004	8.603	-0.058	-0.058	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.055	-0.001	6.799	0.714	0.714	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.005	-0.006	6.234	-1.628	-1.628	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.014	-0.006	3.567	1.239	1.428	0.000	-0.034	-0.156	0.000
25	A	25	THR	0	-0.024	0.006	2.095	-2.215	-1.113	3.364	-1.495	-2.970	-0.013
26	A	26	THR	0	0.028	0.018	4.516	0.764	0.907	-0.001	-0.025	-0.118	0.000
27	A	27	LEU	0	-0.049	-0.013	4.680	0.272	0.428	-0.001	-0.009	-0.146	0.000
28	A	28	ASN	0	-0.036	-0.024	8.149	-0.809	-0.809	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.021	0.006	10.701	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.012	-0.004	13.320	0.148	0.148	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.049	-0.033	16.226	-0.125	-0.125	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.016	0.009	19.573	0.072	0.072	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.779	-0.870	22.304	0.196	0.196	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.854	-0.922	23.950	-0.081	-0.081	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.003	-0.009	18.861	-0.096	-0.096	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.015	-0.007	14.860	0.113	0.113	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.016	-0.017	15.087	-0.187	-0.187	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.007	-0.001	9.665	0.083	0.083	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.040	0.028	6.499	-0.154	-0.154	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.850	0.902	7.566	-1.599	-1.599	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.033	-0.037	3.137	-10.215	-5.602	0.930	-1.408	-4.135	-0.014
42	A	42	VAL	0	0.029	0.016	3.250	-6.837	-5.738	0.033	-0.456	-0.677	-0.004
43	A	43	ILE	0	-0.069	-0.036	4.769	-1.987	-1.891	-0.001	-0.007	-0.089	0.000
44	A	44	CYS	0	-0.057	-0.017	3.153	1.936	2.821	0.032	-0.291	-0.626	0.000
45	A	45	THR	0	-0.022	-0.040	1.955	-17.600	-18.448	7.300	-3.160	-3.293	-0.039
46	A	46	SER	0	0.046	-0.009	2.240	-8.259	-4.963	5.563	-3.187	-5.671	0.015
47	A	47	GLU	-1	-0.930	-0.963	3.507	-0.278	-1.035	0.170	1.163	-0.575	0.004
48	A	48	ASP	-1	-0.806	-0.872	5.586	-4.579	-4.579	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.010	0.014	2.689	-6.604	-3.759	5.764	-1.789	-6.820	0.014
50	A	50	LEU	0	-0.008	0.013	5.854	0.660	0.660	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.090	-0.055	7.855	0.282	0.282	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.016	0.037	6.472	-0.162	-0.162	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.000	-0.008	9.789	0.371	0.371	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.033	-0.034	4.835	-1.120	-0.928	0.000	-0.025	-0.167	0.000
55	A	55	GLU	-1	-0.923	-0.952	11.652	-0.652	-0.652	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.855	-0.921	14.464	-1.027	-1.027	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.070	-0.047	8.167	-0.123	-0.123	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.029	-0.028	11.572	-0.298	-0.298	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.022	0.023	12.976	0.059	0.059	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.868	0.943	12.463	2.103	2.103	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.835	0.934	7.420	4.776	4.776	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.072	0.035	13.576	0.278	0.278	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.010	-0.017	15.352	-0.204	-0.204	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.013	0.005	16.709	-0.086	-0.086	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.016	-0.008	11.588	0.023	0.023	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.019	-0.014	10.442	-0.500	-0.500	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.002	0.004	12.041	0.339	0.339	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.031	0.014	13.212	-0.067	-0.067	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.024	-0.015	15.632	0.143	0.143	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.027	0.019	17.663	0.105	0.105	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.005	-0.001	20.254	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.020	-0.022	20.556	-0.059	-0.059	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.010	0.022	21.971	-0.069	-0.069	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.032	0.014	18.432	-0.086	-0.086	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.013	-0.013	19.419	0.058	0.058	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.838	0.905	19.480	0.321	0.321	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.026	0.019	15.992	0.087	0.087	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.069	-0.045	19.366	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.002	-0.007	19.933	0.071	0.071	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.023	0.029	15.600	-0.075	-0.075	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.034	-0.016	16.587	0.072	0.072	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.018	0.024	12.608	-0.130	-0.130	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.002	0.017	14.744	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.015	-0.008	12.709	0.064	0.064	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.018	-0.010	7.548	-0.249	-0.249	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.006	0.002	8.928	0.082	0.082	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.031	-0.021	10.451	-0.217	-0.217	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.892	0.942	13.016	0.054	0.054	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.003	-0.008	12.857	-0.108	-0.108	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.845	0.924	16.950	0.290	0.290	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.001	0.009	19.351	-0.114	-0.114	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.828	-0.912	21.897	-0.310	-0.310	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.018	24.555	0.037	0.037	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.018	0.003	24.723	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.014	-0.012	22.329	-0.048	-0.048	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.001	0.006	25.582	0.038	0.038	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.896	0.944	24.586	-0.222	-0.222	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.007	0.009	24.534	0.067	0.067	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.025	-0.001	23.248	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.990	0.991	26.193	-0.398	-0.398	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.074	-0.053	22.485	0.086	0.086	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.867	0.919	23.748	-0.691	-0.691	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.017	0.011	19.548	0.115	0.115	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.003	-0.009	20.272	-0.087	-0.087	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.804	0.887	14.152	-1.424	-1.424	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.011	16.707	-0.129	-0.129	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.024	-0.007	19.572	0.103	0.103	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.001	0.001	19.128	0.077	0.077	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.040	0.012	19.608	-0.144	-0.144	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.019	0.016	20.682	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.007	-0.023	18.355	0.148	0.148	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.024	-0.006	12.290	-0.079	-0.079	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.026	0.021	16.358	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.010	9.710	0.097	0.097	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.008	12.905	-0.287	-0.287	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.022	0.031	8.937	0.279	0.279	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.032	-0.009	9.505	-0.716	-0.716	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.060	0.015	6.452	0.915	0.915	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.036	-0.023	10.784	-0.464	-0.464	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.052	0.028	12.442	-0.210	-0.210	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.062	-0.016	14.132	-0.058	-0.058	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.010	-0.028	13.980	0.217	0.217	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.047	-0.006	11.920	-0.117	-0.117	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.018	-0.002	13.380	-0.174	-0.174	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.012	13.678	0.223	0.223	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.015	-0.005	8.049	-0.096	-0.096	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.018	0.022	14.666	0.237	0.237	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.027	-0.006	12.065	0.147	0.147	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.038	0.023	14.757	-0.143	-0.143	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.016	0.025	13.417	0.301	0.301	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.724	0.827	14.280	-1.737	-1.737	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.052	0.022	16.968	0.098	0.098	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.054	0.003	15.301	0.162	0.162	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.040	0.001	13.436	0.136	0.136	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.007	0.012	10.772	0.337	0.337	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.002	0.000	8.966	-0.542	-0.542	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.885	0.953	9.317	-1.172	-1.172	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.025	0.014	7.901	-0.379	-0.379	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.019	-0.014	6.349	-0.778	-0.778	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.008	0.002	3.019	-0.683	0.690	0.147	-0.398	-1.122	0.002
141	A	141	LEU	0	0.061	0.042	2.440	-7.850	-5.666	2.004	-1.416	-2.771	-0.010
142	A	142	ASN	0	0.050	0.018	3.725	1.116	3.470	0.176	-0.543	-1.987	0.004
143	A	143	GLY	0	0.048	0.025	4.621	-1.276	-0.870	0.006	-0.067	-0.345	0.000
144	A	144	SER	0	-0.029	-0.021	3.720	0.129	0.838	0.016	-0.144	-0.581	0.001
145	A	145	CYS	0	-0.030	0.001	2.528	-6.593	-6.477	5.323	-1.615	-3.825	0.008
146	A	146	GLY	0	0.044	0.014	5.142	-2.535	-2.385	-0.001	-0.014	-0.135	0.000
147	A	147	SER	0	-0.051	-0.024	7.815	-1.011	-1.011	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.010	-0.005	9.597	0.489	0.489	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.037	-0.025	12.202	0.031	0.031	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.037	-0.033	13.955	-0.215	-0.215	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.032	-0.002	17.723	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.055	-0.026	21.093	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.853	-0.917	24.232	0.558	0.558	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.036	0.015	27.823	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.858	-0.944	28.857	0.432	0.432	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.058	-0.009	26.114	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.010	-0.013	20.604	0.043	0.043	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.012	-0.001	22.215	-0.058	-0.058	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.059	0.022	16.943	0.112	0.112	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.004	0.013	16.020	-0.131	-0.131	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.022	0.020	7.268	-0.389	-0.389	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.033	0.034	9.621	-0.450	-0.450	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.005	-0.004	2.027	-13.005	-14.346	7.157	-2.132	-3.685	0.026
164	A	164	HIS	0	-0.017	-0.006	4.180	-1.814	-1.175	0.020	-0.080	-0.579	0.000
165	A	165	MET	0	0.001	0.005	2.245	-9.724	-5.017	11.145	-4.643	-11.209	0.018
166	A	166	GLU	-1	-0.839	-0.910	1.958	-21.607	-18.842	10.307	-2.812	-10.260	-0.001
167	A	167	LEU	0	-0.018	-0.001	3.734	-1.856	-0.818	0.023	-0.228	-0.834	0.000
168	A	168	PRO	0	0.010	-0.004	5.384	-0.909	-0.909	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.024	-0.024	7.821	-0.356	-0.356	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.009	0.013	6.052	-0.433	-0.433	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.054	-0.010	6.683	-0.293	-0.293	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.032	-0.029	3.400	1.816	2.546	0.010	-0.158	-0.582	0.000
173	A	173	ALA	0	0.035	0.012	6.467	-2.206	-2.206	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.033	-0.002	6.865	2.594	2.594	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.001	8.308	-0.740	-0.740	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.744	-0.840	10.812	1.532	1.532	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.023	-0.025	13.348	0.095	0.095	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.932	-0.957	15.629	0.418	0.418	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.003	0.005	11.592	-0.184	-0.184	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.025	-0.040	11.084	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.034	0.002	4.480	-0.198	0.100	0.006	-0.043	-0.260	0.000
182	A	182	TYR	0	-0.071	-0.013	10.497	-0.640	-0.640	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.041	0.011	10.766	0.431	0.431	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.060	-0.018	10.673	-0.070	-0.070	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.001	0.006	5.761	-0.140	-0.140	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.035	0.021	4.658	-0.192	-0.056	-0.001	-0.021	-0.114	0.000
187	A	187	ASP	-1	-0.695	-0.787	2.683	-2.339	-1.418	4.424	-2.550	-2.795	-0.011
188	A	188	ARG	1	0.895	0.946	2.386	2.820	0.756	1.741	2.660	-2.337	-0.005
189	A	189	GLN	0	-0.004	-0.004	2.403	-10.584	-5.844	3.793	-2.624	-5.909	-0.022
190	A	190	THR	0	-0.007	-0.014	3.368	0.214	0.094	0.051	0.495	-0.426	0.001
191	A	191	ALA	0	-0.012	-0.008	5.224	0.050	0.050	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.002	0.005	3.029	0.753	1.166	0.022	-0.092	-0.343	0.000
193	A	193	ALA	0	0.000	-0.002	7.895	0.216	0.216	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.001	0.009	11.086	0.043	0.043	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.002	0.000	12.398	-0.202	-0.202	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.006	-0.010	15.962	0.107	0.107	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.804	-0.890	16.126	1.615	1.615	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.031	-0.038	19.116	-0.066	-0.066	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.013	20.873	0.095	0.095	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.005	19.414	-0.057	-0.057	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.023	-0.031	23.715	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.008	26.756	-0.039	-0.039	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.014	-0.002	21.928	-0.085	-0.085	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.008	0.025	25.156	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.008	26.979	-0.039	-0.039	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.014	0.019	27.701	-0.036	-0.036	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.031	-0.021	25.763	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.033	0.015	28.281	-0.029	-0.029	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.009	-0.024	31.427	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.020	0.010	29.450	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.006	30.959	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.017	-0.003	32.462	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.048	-0.020	33.941	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.046	-0.037	32.186	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.007	0.009	35.127	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.875	-0.954	32.988	0.352	0.352	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.906	0.928	35.862	-0.270	-0.270	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.053	-0.026	32.962	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.014	0.010	33.861	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.003	0.012	37.261	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.001	-0.011	39.725	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.954	0.975	42.281	-0.233	-0.233	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.017	0.010	42.229	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.054	0.030	43.256	0.009	0.009	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.016	-0.025	38.980	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.005	0.010	41.977	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.051	0.022	35.856	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.010	-0.011	37.747	0.024	0.024	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.783	-0.902	38.523	0.303	0.303	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.055	-0.035	32.059	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.032	0.007	33.915	0.033	0.033	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.006	0.019	34.043	0.016	0.016	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.012	-0.012	34.269	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.024	0.013	30.783	0.015	0.015	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.046	0.013	29.645	0.034	0.034	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.877	0.968	30.088	-0.416	-0.416	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.050	-0.043	28.712	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.019	0.002	22.855	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.015	-0.004	24.985	0.068	0.068	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.881	-0.889	23.951	0.847	0.847	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.008	0.018	27.134	-0.043	-0.043	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.028	-0.011	29.921	0.035	0.035	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.035	-0.007	30.763	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.010	-0.022	33.557	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.842	-0.915	32.464	0.487	0.487	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.000	0.010	28.049	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.002	0.000	32.595	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.839	-0.897	35.916	0.378	0.378	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.019	-0.006	29.825	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.066	-0.032	30.983	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.040	0.031	34.384	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.017	-0.024	35.673	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.017	0.010	31.485	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.039	-0.016	36.216	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.019	-0.015	38.926	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.033	-0.012	36.968	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.033	-0.039	37.238	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.006	0.019	40.474	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.021	-0.005	38.988	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.056	0.062	39.870	0.020	0.020	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.066	0.026	35.680	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.016	-0.016	37.609	0.011	0.011	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.860	-0.929	39.710	0.295	0.295	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.021	0.009	34.472	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.069	-0.039	35.021	0.018	0.018	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.009	0.002	36.098	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.015	0.005	36.384	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.008	-0.004	29.790	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.862	0.928	33.597	-0.332	-0.332	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.944	-0.971	35.608	0.308	0.308	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.043	0.021	31.928	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.077	-0.033	29.052	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.077	-0.034	32.247	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.039	-0.029	35.348	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.020	0.029	32.057	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.001	0.000	28.876	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.027	-0.021	32.884	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.000	0.002	32.471	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.889	0.966	33.006	-0.304	-0.304	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.022	-0.018	29.371	0.012	0.012	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.003	0.006	29.327	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.000	0.003	28.054	0.026	0.026	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.029	-0.008	27.085	0.027	0.027	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.005	0.016	24.318	0.008	0.008	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.027	-0.010	25.464	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.031	-0.009	21.293	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.016	-0.001	25.059	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.788	-0.865	20.735	0.872	0.872	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.740	-0.824	20.009	1.062	1.062	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.799	-0.892	15.818	1.740	1.740	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.040	-0.014	20.112	0.047	0.047	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.001	-0.010	22.752	-0.065	-0.065	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.048	-0.006	25.143	-0.032	-0.032	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.016	0.009	26.829	-0.038	-0.038	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.745	-0.818	23.121	0.960	0.960	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.013	0.004	26.169	-0.031	-0.031	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.051	0.028	28.782	-0.033	-0.033	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.835	0.930	23.226	-0.857	-0.857	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.034	-0.041	24.952	-0.054	-0.054	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.068	-0.034	29.345	-0.029	-0.029	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.063	-0.041	32.658	-0.030	-0.030	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.017	0.005	32.066	-0.019	-0.019	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.021	-0.007	30.270	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.007	0.000	30.318	0.016	0.016	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.929	-0.959	27.565	0.493	0.493	0.000	0.000	0.000	0.000
306	A	505	HOH	0	-0.040	-0.060	12.379	0.034	0.034	0.000	0.000	0.000	0.000
307	A	506	HOH	0	-0.007	-0.013	21.742	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	510	HOH	0	-0.011	-0.006	7.414	-0.045	-0.045	0.000	0.000	0.000	0.000
309	A	511	HOH	0	-0.046	-0.034	9.439	-0.102	-0.102	0.000	0.000	0.000	0.000
310	A	512	HOH	0	-0.003	0.000	22.856	0.000	0.000	0.000	0.000	0.000	0.000
311	A	514	HOH	0	-0.004	-0.017	38.770	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	515	HOH	0	0.021	0.002	18.095	0.029	0.029	0.000	0.000	0.000	0.000
313	A	516	HOH	0	0.021	-0.011	6.910	0.055	0.055	0.000	0.000	0.000	0.000
314	A	517	HOH	0	-0.009	-0.025	19.024	-0.038	-0.038	0.000	0.000	0.000	0.000
315	A	518	HOH	0	-0.062	-0.046	21.709	-0.025	-0.025	0.000	0.000	0.000	0.000
316	A	519	HOH	0	-0.059	-0.046	23.583	-0.018	-0.018	0.000	0.000	0.000	0.000
317	A	520	HOH	0	-0.018	-0.023	23.281	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	522	HOH	0	0.028	0.016	15.537	0.047	0.047	0.000	0.000	0.000	0.000
319	A	524	HOH	0	-0.020	-0.029	10.369	0.387	0.387	0.000	0.000	0.000	0.000
320	A	525	HOH	0	-0.005	-0.007	13.940	-0.031	-0.031	0.000	0.000	0.000	0.000
321	A	526	HOH	0	-0.039	-0.042	13.661	0.118	0.118	0.000	0.000	0.000	0.000
322	A	527	HOH	0	-0.023	-0.042	24.149	0.025	0.025	0.000	0.000	0.000	0.000
323	A	528	HOH	0	-0.031	-0.035	13.399	-0.029	-0.029	0.000	0.000	0.000	0.000
324	A	530	HOH	0	-0.024	-0.023	12.535	-0.108	-0.108	0.000	0.000	0.000	0.000
325	A	532	HOH	0	-0.042	-0.042	5.611	-0.753	-0.716	0.000	-0.003	-0.034	0.000
326	A	533	HOH	0	0.002	-0.008	7.968	-0.034	-0.034	0.000	0.000	0.000	0.000
327	A	535	HOH	0	-0.026	-0.020	23.955	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	536	HOH	0	0.011	-0.005	9.930	0.019	0.019	0.000	0.000	0.000	0.000
329	A	537	HOH	0	-0.001	-0.007	24.053	-0.019	-0.019	0.000	0.000	0.000	0.000
330	A	538	HOH	0	-0.016	-0.001	21.861	-0.028	-0.028	0.000	0.000	0.000	0.000
331	A	539	HOH	0	0.044	0.027	43.255	0.001	0.001	0.000	0.000	0.000	0.000
332	A	540	HOH	0	-0.005	-0.003	17.367	0.051	0.051	0.000	0.000	0.000	0.000
333	A	541	HOH	0	-0.049	-0.036	38.234	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	542	HOH	0	0.002	-0.004	28.501	0.020	0.020	0.000	0.000	0.000	0.000
335	A	545	HOH	0	0.002	0.000	27.206	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	552	HOH	0	-0.016	-0.021	25.616	0.016	0.016	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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