FMO DATABASE

FMODB ID: KRLV3

Calculation Name: 5R82-A-Xray108

Preferred Name:

Target Type:

Ligand Name: 6-(ethylamino)pyridine-3-carbonitrile

ligand 3-letter code: RZS

PDB ID: 5R82

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	355
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4493661.962053
FMO2-HF: Nuclear repulsion	4368252.052156
FMO2-HF: Total energy	-125409.909898
FMO2-MP2: Total energy	-125762.561389

3D Structure

Snapshot

Ligand structure

RZS

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.
-50.298	-33.342	31.192	-13.042	-35.106	-0.005

Interactive mode: IFIE and PIEDA for fragment #355(A:1001:RZS )

Summations of interaction energy for fragment #355(A:1001:RZS )

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.
-50.298	-33.342	31.192	-13.042	-35.106	0.005

Interaction energy analysis for fragmet #355(A:1001:RZS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.018

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	-0.009	-0.002	40.865	-0.002	-0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.055	-0.025	38.086	-0.006	-0.006	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.007	-0.009	31.298	0.009	0.009	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.942	0.954	30.896	-0.002	-0.002	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.897	0.955	24.503	-0.098	-0.098	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.023	-0.001	27.367	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.010	0.017	23.312	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.001	-0.017	23.380	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.006	-0.003	25.028	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.030	-0.018	22.807	0.027	0.027	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.037	0.035	23.696	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.853	0.915	25.407	-0.202	-0.202	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.040	0.024	18.802	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.833	-0.902	20.840	0.021	0.021	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.069	-0.023	21.839	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.046	-0.023	20.124	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.052	0.019	14.700	0.075	0.075	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	0.001	15.912	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.029	0.019	14.271	-0.105	-0.105	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.018	-0.020	11.607	0.103	0.103	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.039	0.022	11.581	-0.241	-0.241	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.048	-0.006	10.945	0.247	0.247	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.012	-0.009	11.377	-0.184	-0.184	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.003	-0.006	9.139	0.131	0.131	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.048	-0.003	6.069	-0.281	-0.281	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.019	-0.024	8.856	0.401	0.401	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.045	-0.020	5.460	-0.438	-0.438	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.060	-0.035	9.419	0.199	0.199	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.032	0.013	10.881	0.200	0.200	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	-0.001	13.534	-0.094	-0.094	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.015	-0.012	16.212	0.037	0.037	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.010	-0.005	18.841	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.732	-0.836	21.633	0.368	0.368	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.829	-0.868	24.014	0.279	0.279	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.004	0.006	17.836	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.005	15.089	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.008	0.012	13.391	0.081	0.081	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.027	0.001	9.927	-0.234	-0.234	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.033	0.019	5.052	0.150	0.249	0.000	-0.003	-0.096	0.000
40	A	40	ARG	1	0.828	0.900	6.536	-5.265	-5.265	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.000	-0.010	2.709	-12.712	-9.848	3.484	-1.450	-4.898	-0.003
42	A	42	VAL	0	0.002	0.004	5.068	-1.902	-1.784	0.000	-0.002	-0.115	0.000
43	A	43	ILE	0	-0.043	-0.032	7.096	-0.233	-0.233	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.084	-0.030	5.574	0.308	0.308	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.018	-0.010	6.676	-0.792	-0.792	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.024	-0.019	2.938	-0.603	0.139	0.241	-0.275	-0.708	0.001
47	A	47	GLU	-1	-0.935	-0.965	3.158	-1.546	-0.377	0.090	-0.582	-0.677	-0.006
48	A	48	ASP	-1	-0.780	-0.870	6.006	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.041	-0.005	2.565	-5.772	-2.428	7.482	-2.128	-8.697	0.020
50	A	50	LEU	0	0.021	0.030	4.721	0.716	0.989	0.000	-0.009	-0.263	0.000
51	A	51	ASN	0	-0.079	-0.057	6.401	0.120	0.120	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.040	0.054	6.455	-0.259	-0.259	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.005	0.002	9.689	0.357	0.357	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.026	-0.028	4.918	-0.754	-0.628	0.000	-0.006	-0.121	0.000
55	A	55	GLU	-1	-0.820	-0.907	11.390	0.793	0.793	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.831	-0.912	14.972	0.333	0.333	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.039	-0.031	10.203	-0.110	-0.110	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.013	-0.008	13.314	-0.147	-0.147	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.005	0.021	15.111	-0.100	-0.100	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.793	0.900	16.813	-0.312	-0.312	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.837	0.945	11.925	0.106	0.106	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.038	0.013	17.138	0.066	0.066	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.043	0.019	18.691	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.055	0.051	19.597	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.027	-0.008	16.601	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.037	0.021	12.187	-0.083	-0.083	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.005	0.011	15.829	0.056	0.056	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.042	0.021	15.788	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.080	-0.041	17.757	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.072	0.034	18.880	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.024	0.016	21.455	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.009	-0.016	22.076	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.034	-0.008	24.204	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.002	0.007	19.677	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	0.006	20.831	0.025	0.025	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.908	0.963	22.213	-0.054	-0.054	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.005	0.005	18.558	0.034	0.034	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.059	-0.037	21.867	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.012	0.011	22.064	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.047	-0.010	16.206	0.023	0.023	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.001	0.016	16.998	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.006	0.012	11.468	0.219	0.219	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.016	0.019	12.866	-0.262	-0.262	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.041	-0.015	11.641	0.157	0.157	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.006	-0.003	6.153	-0.106	-0.106	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.007	0.012	7.291	0.760	0.760	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.027	-0.017	9.835	-0.273	-0.273	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.892	0.947	12.298	-0.923	-0.923	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.001	-0.014	14.259	-0.068	-0.068	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.865	0.937	17.835	-0.325	-0.325	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.018	0.000	20.466	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.771	-0.861	23.138	0.104	0.104	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.039	-0.014	25.722	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.048	0.014	25.406	0.016	0.016	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.017	0.007	22.783	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.029	0.007	25.660	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.870	0.931	25.646	-0.054	-0.054	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.009	0.005	24.287	0.024	0.024	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.043	-0.008	23.966	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.885	0.909	26.085	-0.187	-0.187	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.052	-0.047	21.172	0.020	0.020	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.892	0.920	22.927	-0.392	-0.392	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.021	0.016	18.009	0.021	0.021	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	-0.010	18.915	-0.044	-0.044	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.819	0.888	12.960	-1.533	-1.533	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.057	-0.029	16.712	-0.105	-0.105	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.061	0.022	18.325	0.097	0.097	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	0.010	19.068	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.001	-0.015	20.037	-0.056	-0.056	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.061	-0.028	20.895	-0.074	-0.074	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.015	-0.028	20.233	0.055	0.055	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.001	0.003	14.282	0.033	0.033	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.003	0.008	19.839	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.006	14.514	0.100	0.100	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.008	0.021	16.847	-0.090	-0.090	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.057	0.050	14.707	0.046	0.046	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.042	-0.003	13.934	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.051	0.026	11.934	-0.138	-0.138	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.015	-0.011	13.075	0.023	0.023	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.024	0.010	14.332	0.080	0.080	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.055	-0.013	16.129	0.101	0.101	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.004	-0.026	17.449	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.093	-0.046	17.243	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.036	0.007	19.165	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.007	19.347	0.034	0.034	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.002	-0.004	15.034	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.029	0.021	20.035	0.060	0.060	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.019	0.007	16.786	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.019	0.008	18.834	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.023	0.021	13.132	0.042	0.042	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.719	0.811	16.495	-0.416	-0.416	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.039	0.012	17.776	0.111	0.111	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.064	-0.004	16.344	0.108	0.108	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.012	-0.023	13.625	0.129	0.129	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.025	-0.014	11.774	0.253	0.253	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.011	-0.010	11.860	-0.081	-0.081	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.879	0.934	13.427	-0.244	-0.244	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.016	0.004	13.980	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.036	-0.028	14.911	-0.142	-0.142	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.019	-0.011	10.081	0.176	0.176	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.062	0.047	10.521	-0.218	-0.218	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.054	0.020	6.066	-0.438	-0.438	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.040	0.016	7.649	0.445	0.445	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.033	-0.024	9.225	0.463	0.463	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.053	-0.006	3.646	0.631	0.845	0.003	-0.017	-0.200	0.000
146	A	146	GLY	0	0.056	0.012	7.270	-0.244	-0.244	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.045	-0.020	9.810	-0.054	-0.054	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.029	-0.028	11.390	0.353	0.353	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.017	-0.018	13.916	-0.162	-0.162	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.037	15.926	0.067	0.067	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.014	-0.009	19.289	-0.083	-0.083	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.046	-0.017	22.818	0.019	0.019	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.929	-0.951	25.955	0.250	0.250	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.053	0.026	29.144	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.864	-0.916	30.137	0.198	0.198	0.000	0.000	0.000	0.000
156	A	156	CYS	0	0.014	0.029	25.945	0.012	0.012	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	0.003	21.373	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.026	-0.006	22.058	0.026	0.026	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.044	0.009	16.763	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.007	0.003	16.426	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.028	0.013	9.177	0.254	0.254	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.026	0.042	8.536	-0.246	-0.246	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.027	0.010	8.026	1.536	1.536	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.012	0.002	2.644	0.310	1.211	1.023	-0.517	-1.408	0.009
165	A	165	MET	0	-0.007	0.003	2.574	-4.740	-2.754	3.302	-1.334	-3.954	0.002
166	A	166	GLU	-1	-0.865	-0.905	4.584	-1.525	-1.219	0.005	-0.061	-0.250	0.000
167	A	167	LEU	0	0.008	0.017	6.055	-0.604	-0.604	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.059	0.018	7.587	-0.257	-0.257	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.034	-0.003	9.893	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.010	0.013	11.185	0.073	0.073	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.027	0.002	11.570	0.089	0.089	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.043	-0.036	9.226	0.159	0.159	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.044	0.020	6.671	-0.044	-0.044	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.029	-0.001	6.403	0.966	0.966	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.003	6.866	-0.166	-0.166	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.712	-0.838	9.411	1.319	1.319	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.008	-0.010	11.680	0.296	0.296	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.976	-0.975	13.939	0.938	0.938	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.003	-0.001	10.080	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.006	-0.009	9.741	0.579	0.579	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.048	0.006	3.381	-1.263	-0.493	0.053	-0.275	-0.548	0.003
182	A	182	TYR	0	-0.057	-0.020	9.528	-0.675	-0.675	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.048	0.011	10.923	0.185	0.185	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.045	-0.023	12.167	0.182	0.182	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.030	-0.001	7.456	-0.073	-0.073	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.026	0.012	6.332	0.198	0.198	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.681	-0.789	2.646	5.198	6.023	3.462	-1.394	-2.894	0.015
188	A	188	ARG	1	0.861	0.929	3.331	-4.105	-3.965	0.043	1.206	-1.390	0.000
189	A	189	GLN	0	0.041	0.041	1.885	-15.624	-14.220	11.198	-5.398	-7.203	-0.034
190	A	190	THR	0	-0.029	-0.030	3.894	-2.035	-1.587	0.053	-0.082	-0.419	0.002
191	A	191	ALA	0	-0.018	-0.008	6.646	-0.136	-0.136	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.034	0.018	4.677	0.533	0.619	0.000	-0.001	-0.085	0.000
193	A	193	ALA	0	0.008	0.013	9.396	-0.165	-0.165	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.025	0.010	12.547	0.162	0.162	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	0.005	13.954	-0.093	-0.093	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.016	-0.004	17.531	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.816	-0.882	18.684	0.352	0.352	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.034	20.435	-0.041	-0.041	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.015	-0.009	23.195	0.015	0.015	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.020	-0.004	21.776	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.004	-0.025	26.095	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.026	0.011	28.194	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.010	-0.018	24.748	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.002	0.017	28.969	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.009	30.971	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.023	31.270	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.001	0.002	31.085	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.014	0.009	33.111	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.024	-0.045	36.327	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.033	0.014	34.536	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.009	-0.009	36.623	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.031	-0.008	38.274	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.035	-0.012	38.728	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.040	-0.027	38.413	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.001	0.007	41.599	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.887	-0.943	39.690	0.022	0.022	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.964	0.969	41.445	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.019	-0.005	39.504	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.011	0.012	39.440	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.005	0.013	42.671	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.051	0.030	44.671	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.907	0.947	46.544	-0.039	-0.039	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.027	0.004	45.704	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.069	0.002	45.279	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.028	-0.034	40.959	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.028	0.016	42.996	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.077	0.034	36.876	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.003	0.000	38.433	0.010	0.010	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.833	-0.875	39.557	0.104	0.104	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.039	0.015	33.926	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.030	0.000	34.664	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.023	0.009	35.129	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.018	-0.006	36.169	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	-0.005	32.185	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.024	0.010	31.123	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.898	0.969	31.032	-0.076	-0.076	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.060	-0.049	31.449	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.015	0.005	26.160	0.014	0.014	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.005	-0.014	26.962	0.013	0.013	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.865	-0.896	24.999	0.377	0.377	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.016	0.000	28.069	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.024	-0.010	30.538	0.017	0.017	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.040	0.002	31.649	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.006	-0.031	34.189	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.858	-0.918	32.386	0.278	0.278	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.014	-0.009	28.455	-0.023	-0.023	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.020	-0.011	33.190	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.823	-0.902	36.372	0.191	0.191	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.061	-0.030	30.592	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.018	33.513	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.043	0.036	36.321	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.021	-0.023	37.376	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.001	0.006	34.653	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.051	-0.036	39.291	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.022	-0.015	41.866	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.042	-0.016	40.203	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.032	-0.027	41.674	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.008	0.016	44.530	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.028	0.002	43.043	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.058	0.049	42.978	0.010	0.010	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.062	0.025	37.819	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.003	-0.009	40.174	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.755	-0.826	42.008	0.090	0.090	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.001	0.023	38.202	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.057	-0.034	38.057	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.008	0.012	39.079	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.021	-0.011	40.960	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.019	0.009	33.456	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.854	0.909	37.557	-0.095	-0.095	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.903	-0.956	39.126	0.056	0.056	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.010	0.000	36.911	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.054	-0.016	32.948	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.014	-0.005	36.294	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.081	-0.034	39.192	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.056	0.050	36.915	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.027	-0.017	35.372	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.100	-0.057	38.783	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.006	0.009	39.181	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.882	0.971	40.121	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.003	-0.007	36.722	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.007	0.012	35.936	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.026	-0.009	34.591	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.028	-0.003	34.239	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.011	-0.010	30.275	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.003	-0.008	32.887	0.005	0.005	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.036	-0.006	27.390	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.003	-0.019	31.220	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.789	-0.870	27.473	0.079	0.079	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.718	-0.814	24.472	0.246	0.246	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.786	-0.875	20.500	0.329	0.329	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.037	-0.015	24.556	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.035	0.019	25.253	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.009	27.972	-0.021	-0.021	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.024	0.020	28.340	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.738	-0.802	26.344	0.263	0.263	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.003	0.004	29.682	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.051	0.026	32.870	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.901	0.969	27.249	-0.259	-0.259	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.002	-0.022	30.596	-0.028	-0.028	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.075	-0.042	33.782	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.079	-0.057	36.617	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.021	0.005	36.217	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.061	-0.039	33.477	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.932	-0.958	32.936	0.151	0.151	0.000	0.000	0.000	0.000
305	A	1107	HOH	0	-0.028	-0.035	47.209	0.002	0.002	0.000	0.000	0.000	0.000
306	A	1113	HOH	0	-0.048	-0.040	41.432	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	1116	HOH	0	-0.023	-0.031	27.385	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	1121	HOH	0	0.020	0.009	20.541	-0.021	-0.021	0.000	0.000	0.000	0.000
309	A	1122	HOH	0	-0.045	-0.040	28.848	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	1125	HOH	0	-0.023	-0.017	36.626	0.004	0.004	0.000	0.000	0.000	0.000
311	A	1127	HOH	0	-0.027	-0.017	23.627	-0.015	-0.015	0.000	0.000	0.000	0.000
312	A	1148	HOH	0	-0.048	-0.048	28.530	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	1150	HOH	0	-0.010	-0.026	23.382	0.010	0.010	0.000	0.000	0.000	0.000
314	A	1157	HOH	0	-0.020	-0.020	36.264	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	1159	HOH	0	-0.028	-0.026	18.378	0.007	0.007	0.000	0.000	0.000	0.000
316	A	1161	HOH	0	-0.009	-0.029	15.764	0.057	0.057	0.000	0.000	0.000	0.000
317	A	1168	HOH	0	-0.040	-0.037	13.221	0.062	0.062	0.000	0.000	0.000	0.000
318	A	1172	HOH	0	-0.039	-0.044	17.677	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	1178	HOH	0	-0.064	-0.054	17.211	-0.036	-0.036	0.000	0.000	0.000	0.000
320	A	1179	HOH	0	-0.022	-0.020	11.788	0.035	0.035	0.000	0.000	0.000	0.000
321	A	1182	HOH	0	-0.011	-0.014	22.058	0.002	0.002	0.000	0.000	0.000	0.000
322	A	1184	HOH	0	-0.042	-0.030	45.568	0.001	0.001	0.000	0.000	0.000	0.000
323	A	1189	HOH	0	-0.032	-0.042	4.033	-0.944	-0.740	0.008	-0.088	-0.124	0.000
324	A	1208	HOH	0	-0.043	-0.047	25.230	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	1216	HOH	0	0.007	0.002	45.024	0.001	0.001	0.000	0.000	0.000	0.000
326	A	1218	HOH	0	-0.060	-0.062	26.683	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	1222	HOH	0	0.026	0.016	42.240	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	1223	HOH	0	-0.025	-0.022	29.243	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	1229	HOH	0	-0.024	-0.048	28.724	0.004	0.004	0.000	0.000	0.000	0.000
330	A	1239	HOH	0	-0.014	-0.025	9.872	0.175	0.175	0.000	0.000	0.000	0.000
331	A	1243	HOH	0	0.002	-0.013	19.401	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	1246	HOH	0	0.008	-0.004	9.683	0.086	0.086	0.000	0.000	0.000	0.000
333	A	1250	HOH	0	-0.018	-0.032	3.133	-2.510	-1.573	0.745	-0.626	-1.056	-0.004
334	A	1254	HOH	0	-0.053	-0.043	20.889	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	1256	HOH	0	0.001	0.001	25.400	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	1257	HOH	0	-0.032	-0.026	50.320	0.001	0.001	0.000	0.000	0.000	0.000
337	A	1259	HOH	0	-0.022	-0.021	39.489	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	1264	HOH	0	0.038	0.020	16.951	0.001	0.001	0.000	0.000	0.000	0.000
339	A	1268	HOH	0	-0.021	-0.017	46.323	0.002	0.002	0.000	0.000	0.000	0.000
340	A	1269	HOH	0	-0.008	-0.013	43.620	0.002	0.002	0.000	0.000	0.000	0.000
341	A	1275	HOH	0	0.000	-0.003	8.845	0.043	0.043	0.000	0.000	0.000	0.000
342	A	1277	HOH	0	-0.039	-0.028	5.967	-0.457	-0.457	0.000	0.000	0.000	0.000
343	A	1283	HOH	0	0.002	0.007	28.600	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	1286	HOH	0	-0.008	-0.014	10.622	0.043	0.043	0.000	0.000	0.000	0.000
345	A	1292	HOH	0	-0.006	-0.014	23.116	-0.011	-0.011	0.000	0.000	0.000	0.000
346	A	1297	HOH	0	0.012	0.007	20.859	-0.026	-0.026	0.000	0.000	0.000	0.000
347	A	1305	HOH	0	0.004	-0.007	41.498	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	1308	HOH	0	0.034	0.020	43.456	0.001	0.001	0.000	0.000	0.000	0.000
349	A	1312	HOH	0	0.013	0.003	29.186	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	1325	HOH	0	-0.004	-0.003	41.274	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	1327	HOH	0	-0.007	0.001	36.886	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	1339	HOH	0	-0.057	-0.046	28.662	0.000	0.000	0.000	0.000	0.000	0.000
353	A	1415	HOH	0	0.024	0.022	24.606	0.005	0.005	0.000	0.000	0.000	0.000
354	A	1428	HOH	0	0.012	0.004	26.442	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #355(A:1001:RZS )