FMO DATABASE

FMODB ID: 4NZ8N

Calculation Name: 5RF6-A-Xray170

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: 2020-11-02

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4434604.685936
FMO2-HF: Nuclear repulsion	4310600.890182
FMO2-HF: Total energy	-124003.795755
FMO2-MP2: Total energy	-124353.025917

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.
-41.192	-27.895	34.771	-11.499	-36.571	0.017

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.
-41.192	-27.895	34.771	-11.499	-36.571	-0.017

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 : -0.018 / q_NPA : 0.004

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	0.034	0.007	39.603	-0.002	-0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.067	-0.017	36.432	-0.002	-0.002	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.015	-0.003	30.168	-0.002	-0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.934	0.951	28.632	-0.398	-0.398	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.934	0.980	22.388	-0.797	-0.797	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.022	0.006	25.766	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.024	0.018	22.641	0.036	0.036	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.009	-0.021	23.964	-0.060	-0.060	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.028	0.007	24.920	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	-0.026	21.379	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.029	0.033	22.465	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.913	0.940	23.751	-0.173	-0.173	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.049	0.031	18.189	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.828	-0.902	19.111	0.110	0.110	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.072	-0.021	19.422	-0.061	-0.061	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.038	-0.023	18.503	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.057	0.010	13.036	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.008	12.831	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.008	-0.009	9.668	0.021	0.021	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.029	-0.022	8.049	0.086	0.086	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.029	0.004	7.510	-0.241	-0.241	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.043	-0.010	6.842	0.286	0.286	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.024	-0.005	7.292	-0.398	-0.398	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.001	-0.012	5.772	0.195	0.195	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.009	0.028	2.064	2.185	0.549	7.270	-1.682	-3.953	0.000
26	A	26	THR	0	0.007	0.012	4.130	-0.674	-0.431	0.000	-0.025	-0.218	0.000
27	A	27	LEU	0	-0.046	-0.023	2.696	-1.340	-0.490	0.296	-0.209	-0.937	0.001
28	A	28	ASN	0	-0.061	-0.029	5.671	0.213	0.213	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	0.003	8.703	-0.178	-0.178	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.004	0.001	11.238	0.138	0.138	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.031	-0.018	14.652	-0.064	-0.064	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.005	-0.005	17.425	0.075	0.075	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.799	-0.892	20.454	-0.113	-0.113	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.916	-0.951	21.688	-0.290	-0.290	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.028	-0.015	16.873	-0.073	-0.073	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.005	12.505	0.058	0.058	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.010	0.010	13.216	-0.114	-0.114	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	-0.006	7.616	0.086	0.086	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.038	0.027	5.303	0.136	0.136	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.828	0.891	6.334	-0.438	-0.438	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.049	-0.031	2.396	-12.819	-8.563	5.469	-1.955	-7.770	-0.012
42	A	42	VAL	0	0.015	-0.001	2.587	-8.036	-6.202	2.209	-1.298	-2.745	-0.017
43	A	43	ILE	0	-0.069	-0.051	3.847	0.465	0.576	0.000	0.026	-0.137	0.000
44	A	44	CYS	0	-0.095	-0.025	2.818	1.406	2.301	0.211	-0.197	-0.909	0.001
45	A	45	THR	0	0.041	0.025	2.737	-7.470	-4.109	0.647	-1.888	-2.120	-0.023
46	A	46	SER	0	-0.014	-0.042	2.122	-3.257	-1.498	3.207	-2.259	-2.708	-0.006
47	A	47	GLU	-1	-0.852	-0.932	2.949	-1.154	-2.966	0.116	1.992	-0.295	-0.001
48	A	48	ASP	-1	-0.812	-0.899	4.957	-3.332	-3.332	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.015	-0.001	2.579	-4.977	-1.773	4.981	-1.506	-6.679	0.009
50	A	50	LEU	0	0.017	0.034	5.636	1.607	1.607	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.093	-0.038	8.606	0.833	0.833	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.030	0.057	7.214	-0.086	-0.086	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.033	0.020	9.538	0.352	0.352	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.034	-0.029	5.702	-0.729	-0.729	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.845	-0.919	10.697	-0.831	-0.831	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.878	-0.941	14.263	-0.878	-0.878	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.056	-0.039	7.712	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.025	-0.018	11.082	-0.105	-0.105	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.003	0.014	12.628	0.082	0.082	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.877	0.944	13.195	1.177	1.177	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.899	0.969	8.977	2.667	2.667	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.005	-0.012	13.921	0.207	0.207	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.041	0.033	15.195	-0.165	-0.165	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.062	0.064	15.782	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.024	-0.003	12.673	0.035	0.035	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.013	-0.004	9.184	-0.211	-0.211	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.030	0.026	11.532	0.213	0.213	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.029	0.023	11.727	-0.138	-0.138	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.018	-0.005	13.852	0.042	0.042	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.079	0.041	15.047	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.029	0.011	17.504	0.040	0.040	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.043	-0.036	17.676	-0.089	-0.089	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.004	0.015	20.000	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.026	-0.008	16.123	-0.116	-0.116	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.024	0.015	17.226	0.057	0.057	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.935	0.974	18.223	0.410	0.410	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.011	0.010	14.884	0.052	0.052	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.060	-0.048	18.267	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.030	-0.016	18.929	0.051	0.051	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.892	0.934	14.377	1.003	1.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.029	-0.005	15.550	0.076	0.076	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.025	0.047	12.024	-0.175	-0.175	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.027	0.022	14.154	0.044	0.044	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.029	-0.007	14.330	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.003	0.004	9.232	-0.162	-0.162	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.017	9.341	-0.229	-0.229	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.030	-0.016	8.719	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.901	0.954	11.777	0.363	0.363	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.012	-0.028	10.905	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.979	1.007	15.202	0.425	0.425	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.001	-0.010	17.304	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.904	-0.958	19.967	-0.362	-0.362	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.039	-0.016	22.530	0.050	0.050	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.032	0.000	22.485	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.020	-0.021	20.556	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.016	-0.002	23.154	0.036	0.036	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.892	0.944	23.302	0.137	0.137	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.001	0.007	23.387	0.019	0.019	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.046	-0.006	23.206	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.915	0.947	25.899	-0.106	-0.106	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.045	-0.036	22.227	0.040	0.040	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.955	0.973	24.342	-0.251	-0.251	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.009	0.014	18.823	0.039	0.039	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.010	-0.010	21.417	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.837	0.899	16.643	-0.903	-0.903	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.051	-0.024	18.017	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.049	0.014	20.484	0.090	0.090	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.020	0.005	19.757	0.030	0.030	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.006	-0.008	20.779	-0.108	-0.108	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.048	-0.022	21.946	-0.087	-0.087	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.042	-0.044	20.665	0.112	0.112	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.005	0.001	14.857	-0.065	-0.065	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.001	0.005	19.648	0.042	0.042	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.026	0.018	13.745	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.007	0.011	16.697	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.056	0.043	13.680	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.030	0.008	11.979	-0.173	-0.173	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.049	0.028	8.851	0.185	0.185	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.002	0.006	8.951	-0.156	-0.156	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.034	0.015	10.435	0.016	0.016	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.075	-0.031	12.603	0.088	0.088	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.013	-0.020	14.336	0.063	0.063	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.081	-0.036	15.070	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.006	17.029	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.006	18.154	0.051	0.051	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.001	0.000	13.137	0.041	0.041	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.025	0.027	19.140	0.029	0.029	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.009	0.015	15.674	0.101	0.101	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.009	-0.002	17.794	-0.158	-0.158	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.016	0.027	14.412	0.260	0.260	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.721	0.828	15.727	-1.448	-1.448	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.028	0.007	17.786	0.041	0.041	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.027	0.021	15.369	0.050	0.050	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.024	-0.035	14.754	0.172	0.172	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.035	-0.024	11.091	0.288	0.288	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.005	-0.011	11.172	-0.471	-0.471	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.923	0.964	11.512	-1.001	-1.001	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.038	0.017	11.589	-0.345	-0.345	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.069	-0.047	12.232	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.000	-0.011	8.021	-0.385	-0.385	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.053	0.042	8.627	0.387	0.387	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.025	0.005	4.741	-0.323	-0.200	0.000	-0.011	-0.112	0.000
143	A	143	GLY	0	0.068	0.028	4.699	-0.134	-0.029	0.000	-0.006	-0.099	0.000
144	A	144	SER	0	-0.029	-0.021	5.770	0.111	0.111	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.027	0.002	3.319	-0.838	0.304	0.128	-0.303	-0.968	0.002
146	A	146	GLY	0	0.065	0.015	6.133	-0.878	-0.878	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.044	-0.028	8.709	-0.126	-0.126	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.018	-0.020	11.474	0.298	0.298	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.023	-0.020	14.300	0.036	0.036	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.032	-0.036	17.049	-0.102	-0.102	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.018	-0.012	20.708	0.028	0.028	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.041	-0.017	24.152	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.929	-0.949	27.106	0.282	0.282	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.053	0.026	30.587	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.887	-0.951	30.521	0.129	0.129	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.088	-0.038	28.294	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	-0.006	21.923	0.033	0.033	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.008	0.000	23.843	-0.037	-0.037	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.057	0.016	18.164	0.068	0.068	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.003	0.002	17.989	-0.059	-0.059	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.037	0.010	9.095	0.021	0.021	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.020	0.041	9.646	-0.378	-0.378	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.038	0.028	5.756	-0.544	-0.544	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.032	-0.006	5.620	-1.316	-1.316	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.000	0.003	2.644	0.320	2.027	3.147	-1.590	-3.264	0.014
166	A	166	GLU	-1	-0.879	-0.936	2.031	-2.737	-6.911	6.955	-0.252	-2.529	0.016
167	A	167	LEU	0	-0.015	-0.006	3.509	2.060	2.884	0.135	-0.306	-0.653	-0.001
168	A	168	PRO	0	0.012	-0.006	6.268	-0.735	-0.735	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.034	-0.021	8.316	-0.364	-0.364	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.015	0.017	8.357	-0.530	-0.530	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.042	-0.004	9.040	-0.460	-0.460	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.044	-0.022	6.328	1.005	1.005	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.056	0.022	6.711	-1.191	-1.191	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.025	-0.003	7.155	1.198	1.198	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.010	9.646	-0.277	-0.277	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.716	-0.819	12.603	0.670	0.670	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.017	-0.029	14.346	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.946	-0.962	16.214	0.127	0.127	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.011	-0.006	12.851	-0.123	-0.123	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.022	-0.025	13.084	0.050	0.050	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.059	0.003	7.297	0.041	0.041	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.075	-0.034	12.937	-0.389	-0.389	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.031	-0.002	12.893	0.376	0.376	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.030	-0.019	13.788	-0.103	-0.103	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.034	0.002	8.750	0.038	0.038	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.021	0.006	9.263	-0.518	-0.518	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.726	-0.832	5.562	1.621	1.621	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.856	0.894	6.798	-2.087	-2.087	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.010	0.007	4.478	-0.137	0.368	0.000	-0.030	-0.475	0.000
190	A	190	THR	0	-0.006	-0.014	6.530	-1.265	-1.265	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.017	-0.011	8.488	0.803	0.803	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.029	0.014	6.801	-0.888	-0.888	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.010	-0.001	9.945	0.434	0.434	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.025	0.014	12.299	-0.045	-0.045	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.020	0.011	13.701	-0.200	-0.200	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.001	-0.011	17.112	0.128	0.128	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.831	-0.907	17.389	1.516	1.516	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.049	-0.078	19.263	-0.037	-0.037	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.007	0.005	22.006	0.063	0.063	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.027	-0.001	21.298	-0.053	-0.053	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.010	-0.028	25.432	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.008	0.004	28.214	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.010	-0.019	24.517	-0.083	-0.083	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.005	0.023	27.811	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.009	29.884	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.020	30.787	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.010	0.003	29.853	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.006	0.004	31.949	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.024	-0.040	35.053	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.036	0.022	33.640	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.012	0.001	35.274	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.011	0.014	36.787	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.017	-0.004	37.932	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.062	-0.047	36.901	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.023	-0.003	39.652	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.810	-0.889	37.149	0.321	0.321	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.856	0.893	39.803	-0.237	-0.237	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.055	-0.031	36.924	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.001	-0.003	37.951	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.004	0.013	40.786	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.005	0.017	42.134	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.916	0.944	45.226	-0.205	-0.205	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.056	-0.018	44.103	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.072	0.011	44.391	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.043	-0.035	40.179	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.008	0.017	42.505	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.087	0.038	37.086	0.011	0.011	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.001	-0.011	38.248	0.033	0.033	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.825	-0.877	39.148	0.323	0.323	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.027	0.010	33.319	0.013	0.013	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.046	0.007	34.336	0.041	0.041	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.040	0.001	34.503	0.024	0.024	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.001	-0.002	34.951	0.017	0.017	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.013	-0.004	31.347	0.024	0.024	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.022	0.012	30.583	0.048	0.048	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.901	0.967	30.352	-0.396	-0.396	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.042	-0.029	30.127	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.016	0.005	25.012	0.012	0.012	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.001	-0.009	25.767	0.064	0.064	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.867	-0.876	24.746	0.786	0.786	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.008	-0.001	27.679	-0.043	-0.043	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.023	-0.008	30.712	0.014	0.014	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.033	-0.001	32.120	-0.033	-0.033	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.014	-0.021	34.771	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.832	-0.905	33.760	0.357	0.357	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.034	-0.014	29.111	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.008	-0.009	33.843	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.835	-0.909	37.424	0.285	0.285	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.050	-0.025	31.602	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.020	33.523	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.054	0.042	36.656	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.032	-0.027	38.049	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.008	0.011	34.679	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.043	-0.014	39.238	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.017	-0.015	41.723	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.026	39.640	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.048	-0.038	40.736	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.019	0.025	43.866	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.010	0.007	42.311	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.071	0.049	42.638	0.012	0.012	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.063	0.024	37.870	0.008	0.008	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.023	-0.020	39.725	0.016	0.016	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.821	-0.905	41.648	0.257	0.257	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.020	0.018	37.328	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.060	-0.035	37.144	0.022	0.022	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.015	0.024	38.143	0.013	0.013	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.011	-0.015	39.444	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.019	-0.003	32.248	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.888	0.933	35.817	-0.299	-0.299	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.920	-0.976	37.560	0.308	0.308	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.034	-0.011	34.999	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.058	-0.023	31.177	0.012	0.012	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.080	-0.033	34.460	0.011	0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.034	-0.017	37.429	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.018	0.024	34.760	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.028	-0.021	32.888	-0.022	-0.022	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.052	-0.026	36.153	-0.024	-0.024	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.003	0.003	36.320	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.881	0.959	37.287	-0.312	-0.312	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.007	-0.013	33.933	0.017	0.017	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.003	0.008	33.613	-0.027	-0.027	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.002	-0.001	32.647	0.030	0.030	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.043	-0.011	31.897	0.021	0.021	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.029	-0.021	27.853	0.014	0.014	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.013	-0.004	29.732	-0.033	-0.033	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.043	-0.017	24.685	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.001	-0.012	28.820	-0.020	-0.020	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.832	-0.903	25.183	0.771	0.771	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.719	-0.824	22.862	0.904	0.904	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.808	-0.902	18.873	1.300	1.300	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.045	-0.014	23.491	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.030	0.030	25.543	-0.033	-0.033	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.048	-0.002	27.992	-0.026	-0.026	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.012	0.010	29.736	-0.027	-0.027	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.776	-0.849	26.165	0.570	0.570	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.000	0.004	29.696	-0.024	-0.024	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.030	0.015	32.546	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.927	0.960	27.971	-0.449	-0.449	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.012	-0.005	29.860	-0.037	-0.037	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.080	-0.045	33.453	-0.017	-0.017	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.073	-0.021	36.589	-0.023	-0.023	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.003	0.010	36.348	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.057	-0.035	34.131	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.945	-0.965	33.451	0.232	0.232	0.000	0.000	0.000	0.000
305	A	510	HOH	0	-0.043	-0.036	19.120	0.008	0.008	0.000	0.000	0.000	0.000
306	A	544	HOH	0	-0.001	-0.022	14.698	0.024	0.024	0.000	0.000	0.000	0.000
307	A	551	HOH	0	-0.008	-0.038	19.703	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	552	HOH	0	-0.079	-0.058	15.787	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	564	HOH	0	-0.018	-0.027	24.549	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	569	HOH	0	-0.052	-0.045	45.276	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	575	HOH	0	-0.014	-0.018	16.407	-0.038	-0.038	0.000	0.000	0.000	0.000
312	A	581	HOH	0	-0.040	-0.031	17.082	0.040	0.040	0.000	0.000	0.000	0.000
313	A	596	HOH	0	-0.024	-0.027	16.340	0.084	0.084	0.000	0.000	0.000	0.000
314	A	599	HOH	0	-0.015	-0.035	27.608	0.013	0.013	0.000	0.000	0.000	0.000
315	A	601	HOH	0	-0.023	-0.023	13.780	0.024	0.024	0.000	0.000	0.000	0.000
316	A	611	HOH	0	0.012	0.016	18.898	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	618	HOH	0	-0.010	-0.013	11.195	0.189	0.189	0.000	0.000	0.000	0.000
318	A	621	HOH	0	-0.036	-0.036	5.928	-0.743	-0.743	0.000	0.000	0.000	0.000
319	A	623	HOH	0	0.012	0.011	22.399	0.016	0.016	0.000	0.000	0.000	0.000
320	A	628	HOH	0	0.036	0.023	18.330	0.035	0.035	0.000	0.000	0.000	0.000
321	A	634	HOH	0	-0.022	-0.025	11.013	0.082	0.082	0.000	0.000	0.000	0.000
322	A	635	HOH	0	-0.026	-0.023	40.035	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	643	HOH	0	-0.005	-0.011	25.840	-0.016	-0.016	0.000	0.000	0.000	0.000
324	A	657	HOH	0	-0.003	-0.003	45.837	0.000	0.000	0.000	0.000	0.000	0.000
325	A	659	HOH	0	-0.023	-0.016	22.179	0.008	0.008	0.000	0.000	0.000	0.000
326	A	660	HOH	0	0.009	0.004	13.564	0.012	0.012	0.000	0.000	0.000	0.000
327	A	683	HOH	0	0.019	0.001	10.407	0.091	0.091	0.000	0.000	0.000	0.000
328	A	692	HOH	0	-0.001	-0.004	28.177	-0.016	-0.016	0.000	0.000	0.000	0.000
329	A	699	HOH	0	0.011	0.004	12.440	-0.121	-0.121	0.000	0.000	0.000	0.000
330	A	707	HOH	0	0.034	0.020	43.148	0.004	0.004	0.000	0.000	0.000	0.000
331	A	720	HOH	0	0.032	0.021	22.271	0.011	0.011	0.000	0.000	0.000	0.000
332	A	721	HOH	0	0.022	0.013	28.250	0.002	0.002	0.000	0.000	0.000	0.000
333	A	726	HOH	0	0.026	0.015	42.407	0.004	0.004	0.000	0.000	0.000	0.000

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