FMO DATABASE

FMODB ID: 63V5Z

Calculation Name: 5RF6-A-Xray108

Preferred Name:

Target Type:

Ligand Name: 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile

ligand 3-letter code: NTG

PDB ID: 5RF6

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	334
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4434810.536102
FMO2-HF: Nuclear repulsion	4310805.805953
FMO2-HF: Total energy	-124004.730148
FMO2-MP2: Total energy	-124353.970466

3D Structure

Snapshot

Ligand structure

NTG

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.
-41.999	-25.706	27.504	-10.603	-33.196	0.006

Interactive mode: IFIE and PIEDA for fragment #334(A:404:NTG )

Summations of interaction energy for fragment #334(A:404:NTG )

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.
-41.999	-25.706	27.504	-10.603	-33.196	-0.006

Interaction energy analysis for fragmet #334(A:404:NTG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : 0.006

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	0.007	39.591	-0.004	-0.004	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.052	-0.018	36.417	-0.002	-0.002	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.011	-0.004	30.100	-0.002	-0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.937	0.954	29.004	-0.379	-0.379	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.892	0.951	22.925	-0.750	-0.750	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.020	0.009	25.748	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.025	0.022	22.621	0.033	0.033	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.006	-0.013	23.781	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.022	0.003	24.721	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.016	-0.022	21.299	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.043	0.036	22.335	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.844	0.910	23.629	-0.178	-0.178	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.045	0.027	18.043	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.830	-0.901	19.026	0.141	0.141	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.066	-0.020	19.381	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.052	-0.030	18.438	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.049	0.020	13.050	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.008	12.751	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.025	-0.015	9.890	0.032	0.032	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.021	-0.022	8.032	0.067	0.067	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.027	0.008	7.413	-0.204	-0.204	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.047	-0.011	7.002	0.297	0.297	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.015	-0.003	7.189	-0.438	-0.438	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.021	-0.002	5.673	0.245	0.245	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	0.007	2.391	0.805	1.856	3.278	-1.106	-3.222	0.002
26	A	26	THR	0	0.007	0.005	4.225	-0.722	-0.499	0.000	-0.021	-0.202	0.000
27	A	27	LEU	0	-0.039	-0.016	2.485	-1.177	-0.377	0.481	-0.236	-1.046	0.001
28	A	28	ASN	0	-0.062	-0.035	5.712	0.226	0.226	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.021	0.007	8.507	-0.177	-0.177	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.004	0.001	11.093	0.133	0.133	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.013	-0.013	14.510	-0.061	-0.061	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.003	-0.002	17.333	0.070	0.070	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.789	-0.887	20.393	-0.099	-0.099	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.856	-0.902	21.689	-0.276	-0.276	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.006	-0.003	16.989	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.003	12.558	0.058	0.058	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.012	0.012	13.264	-0.111	-0.111	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.022	0.000	7.935	0.087	0.087	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.038	0.027	5.367	0.125	0.125	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.830	0.884	6.581	-0.465	-0.465	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.033	-0.041	2.485	-12.604	-8.077	4.574	-1.928	-7.173	-0.010
42	A	42	VAL	0	0.016	0.002	2.559	-7.133	-5.610	1.959	-1.112	-2.371	-0.014
43	A	43	ILE	0	-0.066	-0.045	4.247	0.270	0.397	0.000	-0.006	-0.121	0.000
44	A	44	CYS	0	-0.084	-0.026	3.149	1.512	2.308	0.069	-0.151	-0.715	0.000
45	A	45	THR	0	0.018	-0.001	2.752	-7.887	-4.681	0.640	-1.810	-2.036	-0.023
46	A	46	SER	0	-0.026	-0.052	2.124	-3.124	-1.324	2.388	-1.886	-2.302	-0.002
47	A	47	GLU	-1	-0.827	-0.900	2.943	-1.710	-3.112	0.086	1.627	-0.312	-0.001
48	A	48	ASP	-1	-0.805	-0.896	5.235	-3.242	-3.242	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.006	0.005	2.571	-4.773	-1.536	4.512	-1.518	-6.231	0.013
50	A	50	LEU	0	0.004	0.029	5.506	1.579	1.579	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.102	-0.069	8.574	0.908	0.908	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.025	0.044	7.303	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.007	-0.014	9.852	0.393	0.393	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.033	-0.031	5.891	-0.733	-0.733	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.821	-0.903	10.897	-0.812	-0.812	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.865	-0.925	14.369	-0.860	-0.860	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.056	-0.041	8.034	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.018	-0.014	11.258	-0.104	-0.104	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.010	0.009	12.807	0.080	0.080	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.875	0.945	13.424	1.132	1.132	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.876	0.964	8.396	2.941	2.941	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.005	-0.008	13.985	0.197	0.197	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.029	0.020	15.398	-0.159	-0.159	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.077	0.056	16.059	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.029	-0.017	12.641	0.056	0.056	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.010	-0.003	9.589	-0.218	-0.218	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.025	0.022	11.679	0.208	0.208	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.026	0.029	11.739	-0.123	-0.123	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.038	-0.017	13.743	0.051	0.051	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.077	0.041	15.080	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.028	0.013	17.531	0.035	0.035	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.026	-0.023	17.711	-0.079	-0.079	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.008	0.008	20.043	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.021	0.025	16.170	-0.089	-0.089	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.018	0.009	17.305	0.052	0.052	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.921	0.967	18.288	0.361	0.361	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.014	0.012	15.035	0.051	0.051	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.057	-0.044	18.458	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.015	-0.010	19.192	0.046	0.046	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.883	0.942	14.480	0.978	0.978	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.023	0.001	15.884	0.072	0.072	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.010	0.034	12.047	-0.163	-0.163	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.026	0.025	14.141	0.026	0.026	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.027	-0.010	14.298	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.001	0.015	9.088	-0.145	-0.145	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.017	0.017	9.228	-0.213	-0.213	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.042	-0.025	8.949	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.905	0.955	11.992	0.351	0.351	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.016	-0.029	11.114	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.856	0.929	15.409	0.379	0.379	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.007	-0.006	17.396	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.880	-0.948	20.089	-0.340	-0.340	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.043	-0.022	22.588	0.047	0.047	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.031	0.001	22.495	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.009	-0.007	20.524	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.018	-0.003	23.061	0.032	0.032	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.865	0.925	22.620	0.132	0.132	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.008	0.005	23.194	0.019	0.019	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.040	-0.007	23.040	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.891	0.912	25.764	-0.115	-0.115	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.058	-0.048	22.023	0.040	0.040	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.953	0.974	24.337	-0.250	-0.250	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.013	0.011	18.811	0.039	0.039	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.009	-0.010	21.393	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.844	0.906	16.624	-0.838	-0.838	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.048	-0.023	18.025	-0.067	-0.067	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.060	0.020	20.524	0.091	0.091	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	0.008	19.876	0.032	0.032	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.001	-0.012	20.813	-0.103	-0.103	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.054	-0.025	22.071	-0.089	-0.089	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.026	-0.037	20.687	0.105	0.105	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.001	0.002	14.829	-0.067	-0.067	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.010	0.016	19.646	0.040	0.040	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.024	0.013	13.734	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.008	0.009	16.504	-0.062	-0.062	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.061	0.053	13.425	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.046	-0.006	11.856	-0.163	-0.163	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.065	0.030	8.592	0.177	0.177	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.002	0.002	8.792	-0.099	-0.099	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.042	0.018	10.332	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.075	-0.026	12.556	0.069	0.069	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.011	-0.018	14.143	0.062	0.062	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.092	-0.043	14.760	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.028	0.002	16.753	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.017	-0.007	17.903	0.049	0.049	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.003	-0.005	13.086	0.024	0.024	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.018	0.016	19.123	0.033	0.033	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.022	0.004	15.668	0.099	0.099	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.024	0.011	17.873	-0.150	-0.150	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.019	0.022	14.451	0.250	0.250	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.718	0.808	15.810	-1.365	-1.365	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.026	0.003	17.821	0.036	0.036	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.039	0.015	15.474	0.056	0.056	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.021	-0.034	14.899	0.166	0.166	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.031	-0.016	11.088	0.280	0.280	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.013	-0.012	11.256	-0.448	-0.448	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.891	0.946	11.528	-0.893	-0.893	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.018	0.003	11.588	-0.329	-0.329	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.032	-0.026	12.236	-0.050	-0.050	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.027	-0.015	7.984	-0.371	-0.371	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.062	0.047	8.575	0.379	0.379	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.038	0.015	4.656	-0.242	-0.086	0.000	-0.013	-0.142	0.000
143	A	143	GLY	0	0.062	0.028	4.294	-0.085	0.044	0.000	-0.010	-0.119	0.000
144	A	144	SER	0	-0.032	-0.027	5.447	0.100	0.100	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.024	0.003	3.975	-1.307	-0.495	0.092	-0.208	-0.696	-0.001
146	A	146	GLY	0	0.052	0.011	5.943	-0.792	-0.792	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.037	-0.018	8.658	-0.100	-0.100	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.022	-0.024	11.322	0.275	0.275	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.028	-0.022	14.186	0.037	0.037	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.030	-0.036	17.045	-0.099	-0.099	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.014	-0.010	20.595	0.018	0.018	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.056	-0.022	24.154	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.930	-0.951	27.002	0.268	0.268	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.064	0.030	30.499	-0.031	-0.031	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.859	-0.916	30.413	0.122	0.122	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.025	-0.008	27.290	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.003	-0.002	21.935	0.031	0.031	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.017	-0.003	23.805	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.071	0.027	18.152	0.067	0.067	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.013	0.015	17.919	-0.057	-0.057	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.018	0.017	9.161	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.020	0.038	9.722	-0.358	-0.358	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.033	0.018	5.968	-0.298	-0.298	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.018	-0.002	5.656	-1.286	-1.286	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.013	0.009	2.654	0.019	1.734	2.668	-1.446	-2.937	0.014
166	A	166	GLU	-1	-0.856	-0.914	2.046	-2.706	-6.586	6.635	-0.397	-2.358	0.016
167	A	167	LEU	0	-0.009	-0.003	3.543	1.809	2.590	0.115	-0.284	-0.612	-0.001
168	A	168	PRO	0	0.012	-0.005	6.310	-0.649	-0.649	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.036	-0.023	8.340	-0.345	-0.345	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.014	0.017	8.352	-0.501	-0.501	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.043	-0.007	9.054	-0.432	-0.432	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.036	-0.033	6.383	0.928	0.928	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.054	0.022	6.742	-1.156	-1.156	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.021	-0.004	7.186	1.130	1.130	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.004	9.679	-0.266	-0.266	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.700	-0.819	12.639	0.647	0.647	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.014	-0.020	14.290	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.929	-0.936	16.169	0.125	0.125	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.008	-0.003	12.757	-0.119	-0.119	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.025	-0.028	12.968	0.038	0.038	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.049	0.006	7.274	0.056	0.056	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.061	-0.022	12.984	-0.366	-0.366	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.035	0.004	12.951	0.357	0.357	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.038	-0.020	13.717	-0.092	-0.092	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.024	0.004	8.792	0.020	0.020	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.031	0.016	9.293	-0.515	-0.515	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.711	-0.782	5.381	1.401	1.401	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.871	0.939	6.620	-1.851	-1.851	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.006	0.006	3.781	-0.572	0.120	0.007	-0.098	-0.601	0.000
190	A	190	THR	0	-0.011	-0.023	6.451	-1.157	-1.157	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.013	-0.003	8.550	0.739	0.739	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.021	0.014	7.207	-0.562	-0.562	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.000	0.003	10.007	0.412	0.412	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.025	0.012	12.275	-0.045	-0.045	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.023	0.011	13.758	-0.188	-0.188	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.002	-0.011	17.162	0.122	0.122	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.815	-0.883	17.386	1.370	1.370	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.039	19.303	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.013	-0.006	22.042	0.063	0.063	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.026	-0.005	21.210	-0.051	-0.051	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.003	-0.034	25.464	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	0.007	28.269	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.007	-0.019	24.526	-0.077	-0.077	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.004	0.025	27.826	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.007	29.904	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.022	30.777	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.015	0.002	29.872	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	0.004	31.959	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.035	35.065	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.018	33.617	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	-0.010	35.239	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.014	0.017	36.790	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.002	0.005	37.774	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.068	-0.046	36.976	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.016	0.000	39.648	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.833	-0.906	37.317	0.309	0.309	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.845	0.892	39.806	-0.228	-0.228	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.032	-0.021	36.951	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.013	0.005	38.029	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.007	40.797	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.008	0.008	42.326	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.922	0.950	45.245	-0.194	-0.194	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.049	-0.015	44.274	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.059	-0.005	44.425	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.040	-0.045	40.200	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.026	0.014	42.533	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.080	0.037	37.036	0.011	0.011	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.000	-0.001	38.292	0.023	0.023	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.830	-0.880	39.195	0.304	0.304	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.039	0.020	33.254	0.012	0.012	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.026	-0.001	34.509	0.038	0.038	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.026	0.006	34.549	0.022	0.022	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.006	-0.005	35.056	0.016	0.016	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.019	-0.002	31.421	0.022	0.022	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.016	0.011	30.624	0.047	0.047	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.900	0.966	30.398	-0.381	-0.381	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.040	-0.029	30.159	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.032	-0.002	25.074	0.033	0.033	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.016	-0.004	25.806	0.051	0.051	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.855	-0.892	24.571	0.738	0.738	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.021	-0.001	27.723	-0.040	-0.040	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.013	-0.003	30.756	0.015	0.015	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.036	0.000	32.244	-0.030	-0.030	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.012	-0.026	34.816	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.860	-0.921	33.655	0.342	0.342	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.013	-0.003	29.326	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.004	0.003	33.879	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.848	-0.909	37.459	0.267	0.267	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.053	-0.024	31.717	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.032	-0.015	33.449	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.055	0.043	36.681	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.025	-0.025	38.084	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.004	0.011	34.572	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.041	-0.022	39.254	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	-0.017	41.743	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.044	-0.023	39.862	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.047	-0.047	40.789	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.014	0.022	43.878	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.019	0.005	42.284	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.076	0.066	42.659	0.012	0.012	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.059	0.024	37.841	0.008	0.008	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.006	-0.008	39.753	0.015	0.015	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.796	-0.884	41.680	0.244	0.244	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.019	0.017	37.285	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.067	-0.042	37.176	0.021	0.021	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.022	0.026	38.172	0.013	0.013	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.011	-0.016	39.342	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.012	-0.004	32.210	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.864	0.939	35.842	-0.288	-0.288	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.849	-0.941	37.590	0.301	0.301	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.008	0.005	35.016	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.066	-0.026	31.208	0.013	0.013	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.091	-0.039	34.485	0.009	0.009	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.084	-0.050	37.456	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.036	0.034	34.776	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.026	-0.021	32.405	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.096	-0.046	36.161	-0.028	-0.028	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.004	0.006	36.318	-0.016	-0.016	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.882	0.960	37.286	-0.298	-0.298	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.000	-0.013	33.451	0.016	0.016	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.003	0.015	33.638	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.011	0.000	32.684	0.029	0.029	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.038	-0.009	31.888	0.020	0.020	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.025	-0.022	27.628	0.016	0.016	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.020	0.001	29.733	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.043	-0.014	24.554	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.002	-0.018	28.834	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.790	-0.866	25.330	0.737	0.737	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.716	-0.811	22.914	0.863	0.863	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.780	-0.873	19.049	1.242	1.242	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.044	-0.018	23.502	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.039	0.024	25.438	-0.032	-0.032	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.053	0.001	28.009	-0.024	-0.024	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.010	0.010	29.371	-0.026	-0.026	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.727	-0.802	26.224	0.551	0.551	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.004	0.004	29.702	-0.022	-0.022	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.047	0.025	32.552	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.905	0.971	27.716	-0.450	-0.450	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.005	-0.023	29.591	-0.033	-0.033	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.083	-0.044	33.448	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.075	-0.055	36.577	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.024	0.003	36.337	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.064	-0.037	34.087	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.934	-0.960	33.316	0.227	0.227	0.000	0.000	0.000	0.000
305	A	510	HOH	0	-0.047	-0.045	19.194	0.007	0.007	0.000	0.000	0.000	0.000
306	A	544	HOH	0	-0.008	-0.029	14.515	0.020	0.020	0.000	0.000	0.000	0.000
307	A	551	HOH	0	-0.008	-0.026	19.927	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	552	HOH	0	-0.060	-0.050	15.864	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	564	HOH	0	-0.024	-0.039	24.630	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	569	HOH	0	-0.044	-0.033	45.334	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	575	HOH	0	-0.029	-0.038	16.465	-0.028	-0.028	0.000	0.000	0.000	0.000
312	A	581	HOH	0	-0.012	-0.007	16.940	0.039	0.039	0.000	0.000	0.000	0.000
313	A	596	HOH	0	-0.037	-0.041	16.402	0.088	0.088	0.000	0.000	0.000	0.000
314	A	599	HOH	0	-0.024	-0.048	27.610	0.012	0.012	0.000	0.000	0.000	0.000
315	A	601	HOH	0	-0.017	-0.014	13.906	0.031	0.031	0.000	0.000	0.000	0.000
316	A	611	HOH	0	-0.025	-0.033	18.819	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	618	HOH	0	-0.014	-0.023	11.197	0.197	0.197	0.000	0.000	0.000	0.000
318	A	621	HOH	0	-0.042	-0.042	5.996	-0.694	-0.694	0.000	0.000	0.000	0.000
319	A	623	HOH	0	0.001	-0.007	22.376	0.016	0.016	0.000	0.000	0.000	0.000
320	A	628	HOH	0	-0.008	-0.006	17.675	0.029	0.029	0.000	0.000	0.000	0.000
321	A	634	HOH	0	-0.025	-0.026	11.208	0.080	0.080	0.000	0.000	0.000	0.000
322	A	635	HOH	0	-0.028	-0.029	40.105	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	643	HOH	0	-0.009	-0.008	25.801	-0.018	-0.018	0.000	0.000	0.000	0.000
324	A	657	HOH	0	-0.022	-0.018	45.914	0.000	0.000	0.000	0.000	0.000	0.000
325	A	659	HOH	0	-0.005	-0.003	22.232	0.008	0.008	0.000	0.000	0.000	0.000
326	A	660	HOH	0	0.004	-0.007	13.423	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	683	HOH	0	-0.007	-0.046	9.885	0.105	0.105	0.000	0.000	0.000	0.000
328	A	692	HOH	0	-0.012	-0.013	27.981	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	699	HOH	0	0.006	-0.003	12.112	-0.130	-0.130	0.000	0.000	0.000	0.000
330	A	707	HOH	0	0.034	0.020	43.594	0.004	0.004	0.000	0.000	0.000	0.000
331	A	720	HOH	0	0.030	0.023	22.426	0.016	0.016	0.000	0.000	0.000	0.000
332	A	721	HOH	0	0.013	0.002	29.231	0.008	0.008	0.000	0.000	0.000	0.000
333	A	726	HOH	0	0.004	-0.006	41.814	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #334(A:404:NTG )