FMO DATABASE

FMODB ID: N1Z9Q

Calculation Name: 7B77-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-(benzotriazol-1-yl)-~{n}-ethyl-~{n}-(furan-3-ylmethyl)ethanamide

ligand 3-letter code: T0W

PDB ID: 7B77

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-13

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 receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	339
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4480059.87791
FMO2-HF: Nuclear repulsion	4354992.852226
FMO2-HF: Total energy	-125067.025684
FMO2-MP2: Total energy	-125419.19177

3D Structure

Snapshot

Ligand structure

T0W

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.
-92.703	-60.995	38.883	-19.370	-51.217	-0.052

Interactive mode: IFIE and PIEDA for fragment #339(A:405:T0W)

Summations of interaction energy for fragment #339(A:405:T0W)

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.
-92.703	-60.995	38.883	-19.37	-51.217	0.052

Interaction energy analysis for fragmet #339(A:405:T0W)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.021

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	-0.008	0.001	34.584	-0.010	-0.010	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.044	-0.020	31.407	-0.003	-0.003	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.007	-0.012	26.134	0.013	0.013	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.940	0.959	23.702	-0.400	-0.400	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.825	0.893	17.653	-0.875	-0.875	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.041	-0.010	20.489	0.016	0.016	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.014	18.240	0.052	0.052	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.007	-0.011	20.198	-0.097	-0.097	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.004	-0.008	20.755	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.018	-0.023	18.516	0.024	0.024	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.025	0.026	20.201	0.022	0.022	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.856	0.922	22.578	-0.539	-0.539	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.049	0.030	16.379	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.860	-0.912	18.196	0.674	0.674	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.072	-0.027	19.250	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.020	-0.012	18.853	-0.084	-0.084	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.046	0.016	12.837	0.050	0.050	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.014	-0.007	15.678	-0.143	-0.143	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.001	0.003	13.614	0.140	0.140	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.003	-0.011	12.159	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.032	0.016	11.631	-0.135	-0.135	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.016	0.016	11.470	0.154	0.154	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.011	-0.001	11.204	-0.299	-0.299	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.004	-0.018	8.619	0.200	0.200	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.026	0.013	5.896	-0.153	-0.153	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.015	-0.020	8.435	0.361	0.361	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.034	-0.013	5.796	-0.189	-0.189	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.041	-0.025	8.310	-0.548	-0.548	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.015	0.004	10.510	0.103	0.103	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	-0.003	13.268	0.018	0.018	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.025	-0.018	16.027	-0.090	-0.090	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.001	0.002	19.514	0.018	0.018	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.788	-0.883	22.148	0.403	0.403	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.852	-0.916	24.553	0.235	0.235	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.018	-0.006	19.529	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.001	-0.003	15.717	0.064	0.064	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.004	0.004	15.060	-0.073	-0.073	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.014	-0.001	10.763	0.060	0.060	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.041	0.024	6.627	-0.136	-0.136	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.862	0.903	6.507	-0.989	-0.989	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.060	-0.043	2.934	-5.899	-2.481	0.470	-1.059	-2.829	0.001
42	A	42	VAL	0	0.020	0.007	5.380	-1.317	-1.185	-0.001	-0.002	-0.129	0.000
43	A	43	ILE	0	-0.059	-0.039	7.951	-0.101	-0.101	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.072	-0.018	3.823	0.427	0.620	0.001	-0.014	-0.179	0.000
45	A	45	THR	0	-0.030	-0.040	7.236	-0.055	-0.055	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.036	-0.010	5.723	-0.369	-0.369	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.941	-0.959	7.108	-1.887	-1.887	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.837	-0.901	6.805	-2.304	-2.304	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.016	-0.009	2.391	-4.171	-2.514	2.752	-0.784	-3.626	-0.002
50	A	50	LEU	0	0.011	0.018	3.911	0.499	0.874	0.007	-0.076	-0.305	0.000
51	A	51	ASN	0	-0.028	-0.031	6.478	0.943	0.943	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.028	0.040	3.476	0.044	0.283	0.004	-0.043	-0.200	0.000
53	A	53	ASN	0	-0.007	-0.003	6.670	0.454	0.454	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.031	-0.037	2.724	-1.207	-0.321	0.110	-0.350	-0.645	-0.003
55	A	55	GLU	-1	-0.896	-0.943	9.187	-0.105	-0.105	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.829	-0.912	12.764	-0.624	-0.624	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.112	-0.069	7.991	0.035	0.035	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.024	-0.016	11.976	0.009	0.009	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.013	0.028	13.453	0.066	0.066	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.862	0.946	12.906	1.147	1.147	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.840	0.945	12.391	1.280	1.280	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.010	-0.006	17.004	0.099	0.099	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.037	0.024	19.213	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.053	0.043	20.588	0.026	0.026	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.046	-0.024	17.316	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.002	0.004	13.012	-0.111	-0.111	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.018	-0.002	16.204	0.091	0.091	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.024	0.012	16.222	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.039	-0.025	17.805	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.072	0.039	18.454	0.075	0.075	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.030	0.015	20.207	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.029	-0.023	21.605	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.024	0.003	24.065	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.005	0.009	20.645	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.012	0.008	20.761	0.015	0.015	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.941	0.985	22.793	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.019	0.015	19.522	0.044	0.044	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.033	-0.025	22.876	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.014	-0.010	22.545	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.019	0.003	16.419	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.026	0.002	17.456	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.028	0.028	11.051	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.025	-0.005	13.999	-0.054	-0.054	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.043	-0.018	12.761	0.054	0.054	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.027	-0.009	7.468	-0.192	-0.192	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.002	0.013	8.774	0.169	0.169	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.027	-0.018	10.883	-0.231	-0.231	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.890	0.937	13.292	-0.358	-0.358	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.005	-0.008	15.284	-0.106	-0.106	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.857	0.933	18.882	-0.157	-0.157	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.009	-0.009	21.370	-0.061	-0.061	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.882	-0.944	24.127	0.057	0.057	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.045	-0.021	26.434	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.015	-0.006	25.878	0.022	0.022	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.022	-0.013	22.196	-0.069	-0.069	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.007	-0.004	25.641	0.018	0.018	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.888	0.942	24.289	-0.345	-0.345	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.007	0.012	24.348	0.061	0.061	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.028	0.000	23.091	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.900	0.924	26.067	-0.385	-0.385	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.062	-0.052	22.341	0.071	0.071	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.906	0.928	23.484	-0.628	-0.628	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.014	0.014	19.505	0.094	0.094	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.006	-0.001	20.253	-0.078	-0.078	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.836	0.903	14.471	-1.334	-1.334	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.038	-0.013	16.455	-0.131	-0.131	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.035	0.002	19.530	0.051	0.051	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.026	0.015	19.190	0.068	0.068	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.029	0.007	19.547	-0.127	-0.127	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.046	-0.009	20.650	-0.104	-0.104	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.029	-0.034	18.414	0.140	0.140	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.011	0.000	12.336	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.026	0.017	16.329	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.004	0.007	9.705	0.106	0.106	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.009	12.982	-0.239	-0.239	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.038	0.035	9.058	0.299	0.299	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.040	-0.008	9.571	-0.621	-0.621	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.058	0.021	6.397	0.674	0.674	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.003	0.002	10.904	-0.215	-0.215	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.031	0.018	12.586	-0.112	-0.112	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.069	-0.023	14.249	-0.042	-0.042	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.004	-0.028	13.913	0.126	0.126	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.064	-0.018	11.700	-0.132	-0.132	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.000	13.449	-0.172	-0.172	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.027	-0.011	13.628	0.227	0.227	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.012	0.014	8.189	-0.105	-0.105	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.054	0.028	15.033	0.215	0.215	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.055	-0.012	13.360	0.109	0.109	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.034	0.009	15.410	-0.072	-0.072	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.006	0.026	13.405	0.272	0.272	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.735	0.838	14.438	-1.476	-1.476	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.021	0.006	16.981	0.085	0.085	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.017	0.010	15.671	0.135	0.135	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.015	-0.024	14.005	0.129	0.129	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.017	-0.008	11.198	0.334	0.334	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.002	-0.003	8.801	-0.453	-0.453	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.878	0.942	9.509	-0.935	-0.935	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.022	0.019	7.943	-0.307	-0.307	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.029	-0.022	6.583	-0.776	-0.776	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.024	-0.017	3.193	-0.527	0.673	0.101	-0.338	-0.964	0.002
141	A	141	LEU	0	0.055	0.038	2.497	-7.627	-5.348	1.346	-1.258	-2.366	-0.011
142	A	142	ASN	0	0.047	0.017	3.312	-1.298	2.561	0.623	-1.294	-3.188	0.007
143	A	143	GLY	0	0.035	0.020	4.345	-1.133	-0.664	0.029	-0.092	-0.407	0.002
144	A	144	SER	0	-0.031	-0.021	3.844	0.684	1.290	0.008	-0.111	-0.504	0.001
145	A	145	CYS	0	-0.028	0.004	2.496	-5.766	-6.298	6.067	-1.831	-3.704	0.009
146	A	146	GLY	0	0.065	0.019	5.198	-1.972	-1.823	-0.001	-0.012	-0.136	0.000
147	A	147	SER	0	-0.058	-0.026	7.795	-0.888	-0.888	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.001	-0.008	9.484	0.499	0.499	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.027	-0.026	12.073	-0.052	-0.052	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.041	-0.037	13.884	-0.156	-0.156	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.006	-0.010	17.644	-0.059	-0.059	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.050	-0.017	21.085	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.918	-0.951	24.215	0.524	0.524	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.047	0.016	27.773	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.828	-0.914	28.932	0.438	0.438	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.021	0.021	25.806	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.006	0.003	20.526	0.025	0.025	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.023	-0.012	22.068	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.049	0.008	16.777	0.084	0.084	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.002	0.012	15.732	-0.101	-0.101	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.013	0.018	7.125	-0.410	-0.410	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.032	0.040	9.392	-0.312	-0.312	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.014	-0.006	1.986	-12.914	-14.959	8.288	-2.415	-3.827	0.026
164	A	164	HIS	0	-0.012	-0.005	4.254	-1.149	-0.723	0.000	-0.036	-0.389	0.000
165	A	165	MET	0	-0.029	0.002	2.315	-11.131	-5.653	5.778	-3.677	-7.579	0.020
166	A	166	GLU	-1	-0.845	-0.906	2.008	-20.272	-16.282	9.274	-3.216	-10.048	-0.002
167	A	167	LEU	0	-0.006	0.003	3.823	-1.347	-0.498	0.016	-0.161	-0.704	0.001
168	A	168	PRO	0	0.029	-0.005	6.203	-0.886	-0.886	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.052	-0.032	8.227	-0.410	-0.410	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.017	0.019	6.461	-0.433	-0.433	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.049	-0.007	7.031	-0.265	-0.265	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.022	-0.026	3.494	1.593	2.215	0.006	-0.128	-0.500	0.000
173	A	173	ALA	0	0.020	0.008	6.315	-1.815	-1.815	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.032	-0.001	6.607	1.993	1.993	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.007	8.437	-0.557	-0.557	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.733	-0.840	11.001	1.476	1.476	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.014	-0.018	13.645	0.096	0.096	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.909	-0.932	15.901	0.575	0.575	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.004	0.000	11.879	-0.135	-0.135	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.027	-0.035	11.329	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.026	-0.001	4.931	0.154	0.154	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.064	-0.013	10.978	-0.537	-0.537	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.067	0.029	11.399	0.353	0.353	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.033	-0.009	12.408	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.024	0.004	7.272	-0.101	-0.101	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.042	0.025	6.828	-0.412	-0.412	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.708	-0.779	2.872	-0.336	1.632	0.565	-0.673	-1.860	0.008
188	A	188	ARG	1	0.902	0.954	2.605	-7.621	-5.814	2.098	-0.913	-2.992	-0.008
189	A	189	GLN	0	0.018	0.011	2.511	-3.691	-0.347	1.307	-0.817	-3.833	0.000
190	A	190	THR	0	0.002	-0.011	4.073	-1.033	-0.694	0.035	-0.070	-0.303	0.001
191	A	191	ALA	0	0.001	0.002	6.861	0.709	0.709	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.009	-0.014	5.737	-0.203	-0.203	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.012	-0.002	10.508	0.180	0.180	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.047	0.019	12.479	0.102	0.102	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.013	-0.003	13.839	-0.066	-0.066	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.012	-0.011	17.589	0.098	0.098	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.791	-0.889	17.323	1.319	1.319	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.043	19.909	-0.081	-0.081	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.023	-0.007	21.211	0.082	0.082	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.007	19.810	-0.043	-0.043	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.019	-0.029	24.111	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.019	0.006	27.056	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.026	0.011	22.351	-0.070	-0.070	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.004	0.026	25.427	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.009	27.325	-0.036	-0.036	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.013	0.015	28.093	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.001	0.000	26.490	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.009	0.005	28.663	-0.029	-0.029	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.002	-0.030	31.794	-0.022	-0.022	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	0.014	29.873	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.006	-0.010	31.322	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.030	-0.008	32.796	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.053	-0.024	34.287	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.045	-0.036	32.752	-0.022	-0.022	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.002	0.015	35.357	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.866	-0.936	32.975	0.269	0.269	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.931	0.948	35.941	-0.221	-0.221	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.038	-0.023	32.970	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.026	0.018	34.180	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.015	0.009	37.434	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.014	0.002	39.802	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.913	0.949	42.494	-0.167	-0.167	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.032	-0.007	42.086	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.053	-0.002	42.695	0.009	0.009	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.030	-0.034	38.865	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.015	0.010	41.818	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.053	0.026	36.352	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.005	0.001	38.104	0.013	0.013	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.811	-0.869	39.185	0.266	0.266	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.045	0.018	32.151	0.007	0.007	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.017	-0.011	34.226	0.030	0.030	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.031	-0.003	34.599	0.012	0.012	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.012	-0.005	33.807	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	-0.004	30.838	0.011	0.011	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.013	0.005	30.218	0.018	0.018	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.895	0.965	30.645	-0.283	-0.283	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.033	-0.025	29.001	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.039	-0.005	25.122	0.038	0.038	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.016	-0.009	25.300	0.056	0.056	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.868	-0.890	24.806	0.727	0.727	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.018	0.004	27.555	-0.040	-0.040	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.011	-0.002	30.568	0.028	0.028	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.036	0.000	32.148	-0.034	-0.034	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.029	-0.012	34.558	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.850	-0.917	33.051	0.436	0.436	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.002	0.003	28.434	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.037	-0.015	32.770	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.833	-0.901	36.127	0.343	0.343	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.061	-0.021	29.555	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.040	-0.019	31.361	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.036	0.029	34.670	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.014	-0.021	35.739	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.009	0.013	31.797	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.026	-0.018	36.530	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.030	-0.016	39.250	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.046	-0.022	36.684	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.028	-0.035	37.550	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.002	0.012	40.731	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.025	0.003	39.298	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.034	0.047	40.228	0.019	0.019	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.061	0.018	36.083	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.015	-0.009	37.921	0.010	0.010	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.791	-0.883	40.072	0.245	0.245	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.033	0.003	34.823	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.035	35.380	0.016	0.016	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.028	0.028	36.414	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.004	-0.008	36.652	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.005	-0.001	29.976	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.846	0.928	33.568	-0.255	-0.255	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.826	-0.904	35.686	0.237	0.237	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.012	0.003	32.071	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.050	-0.015	29.032	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.097	-0.042	32.338	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.073	-0.042	35.402	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.010	0.023	31.779	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.017	-0.015	28.316	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.034	-0.018	32.986	-0.018	-0.018	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.018	0.012	32.256	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.865	0.950	33.274	-0.228	-0.228	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.008	-0.015	29.055	0.008	0.008	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.006	0.009	29.459	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.010	-0.007	28.199	0.025	0.025	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.031	-0.006	27.080	0.022	0.022	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.023	0.003	24.535	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.031	-0.001	25.371	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.044	-0.014	20.792	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.000	-0.009	25.460	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.775	-0.873	20.731	0.801	0.801	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.722	-0.815	20.260	0.902	0.902	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.776	-0.872	15.905	1.369	1.369	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.029	-0.003	20.540	0.029	0.029	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.019	0.012	23.105	-0.062	-0.062	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	-0.004	25.632	-0.029	-0.029	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.034	0.014	26.903	-0.033	-0.033	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.715	-0.813	23.369	0.820	0.820	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.010	0.002	26.658	-0.028	-0.028	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.023	0.015	29.259	-0.032	-0.032	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.876	0.942	24.219	-0.718	-0.718	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.017	-0.005	25.668	-0.042	-0.042	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.062	-0.042	29.542	-0.028	-0.028	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.029	-0.013	32.983	-0.019	-0.019	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.031	0.000	32.302	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.051	-0.025	30.689	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.007	-0.004	30.350	0.014	0.014	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.929	-0.959	26.817	0.456	0.456	0.000	0.000	0.000	0.000
306	A	509	HOH	0	-0.043	-0.035	24.699	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	512	HOH	0	-0.012	-0.021	20.947	-0.022	-0.022	0.000	0.000	0.000	0.000
308	A	526	HOH	0	-0.007	-0.025	12.319	0.075	0.075	0.000	0.000	0.000	0.000
309	A	529	HOH	0	-0.037	-0.038	14.062	0.055	0.055	0.000	0.000	0.000	0.000
310	A	537	HOH	0	-0.050	-0.036	44.135	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	543	HOH	0	-0.043	-0.045	21.174	0.007	0.007	0.000	0.000	0.000	0.000
312	A	557	HOH	0	-0.033	-0.028	11.001	-0.105	-0.105	0.000	0.000	0.000	0.000
313	A	560	HOH	0	-0.019	-0.028	10.313	0.306	0.306	0.000	0.000	0.000	0.000
314	A	567	HOH	0	-0.019	-0.027	17.970	0.024	0.024	0.000	0.000	0.000	0.000
315	A	572	HOH	0	-0.062	-0.057	39.767	0.000	0.000	0.000	0.000	0.000	0.000
316	A	580	HOH	0	0.002	0.003	21.338	0.018	0.018	0.000	0.000	0.000	0.000
317	A	581	HOH	0	-0.024	-0.046	24.600	0.020	0.020	0.000	0.000	0.000	0.000
318	A	585	HOH	0	-0.062	-0.055	23.601	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	592	HOH	0	0.019	-0.004	24.035	0.013	0.013	0.000	0.000	0.000	0.000
320	A	598	HOH	0	-0.031	-0.030	38.521	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	600	HOH	0	-0.010	-0.014	23.226	0.019	0.019	0.000	0.000	0.000	0.000
322	A	605	HOH	0	-0.043	-0.041	5.393	-0.362	-0.362	0.000	0.000	0.000	0.000
323	A	606	HOH	0	-0.041	-0.031	40.361	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	609	HOH	0	-0.003	-0.012	17.245	0.022	0.022	0.000	0.000	0.000	0.000
325	A	610	HOH	0	0.003	0.002	9.522	-0.085	-0.085	0.000	0.000	0.000	0.000
326	A	615	HOH	0	-0.001	-0.010	10.718	0.060	0.060	0.000	0.000	0.000	0.000
327	A	619	HOH	0	-0.008	-0.039	6.810	-0.021	-0.021	0.000	0.000	0.000	0.000
328	A	635	HOH	0	0.047	0.035	41.308	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	652	HOH	0	0.013	0.004	42.941	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	656	HOH	0	0.020	0.008	28.475	0.009	0.009	0.000	0.000	0.000	0.000
331	A	661	HOH	0	-0.024	-0.027	15.115	0.020	0.020	0.000	0.000	0.000	0.000
332	A	666	HOH	0	0.038	0.019	41.775	0.004	0.004	0.000	0.000	0.000	0.000
333	A	672	HOH	0	0.018	0.004	22.548	-0.017	-0.017	0.000	0.000	0.000	0.000
334	A	675	HOH	0	-0.001	-0.010	41.845	0.002	0.002	0.000	0.000	0.000	0.000
335	A	678	HOH	0	0.019	0.000	42.521	0.003	0.003	0.000	0.000	0.000	0.000
336	A	703	HOH	0	-0.002	-0.002	25.140	0.009	0.009	0.000	0.000	0.000	0.000
337	A	704	HOH	0	-0.014	-0.015	17.242	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	725	HOH	0	0.024	0.012	41.611	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #339(A:405:T0W)