FMO DATABASE

FMODB ID: 4NZKN

Calculation Name: 5R81-A-Xray170

Preferred Name:

Target Type:

Ligand Name: 1-methyl-3,4-dihydro-2~{h}-quinoline-7-sulfonamide

ligand 3-letter code: RZJ

PDB ID: 5R81

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	371
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4600663.21798
FMO2-HF: Nuclear repulsion	4473467.046676
FMO2-HF: Total energy	-127196.171305
FMO2-MP2: Total energy	-127552.775297

3D Structure

Snapshot

Ligand structure

RZJ

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.
-62.627	-42.595	48.738	-18.331	-50.436	0.014

Interactive mode: IFIE and PIEDA for fragment #371(A:1001:RZJ )

Summations of interaction energy for fragment #371(A:1001:RZJ )

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.
-62.627	-42.595	48.738	-18.331	-50.436	-0.014

Interaction energy analysis for fragmet #371(A:1001:RZJ )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : 0.002

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	0.035	0.007	40.748	0.001	0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.067	-0.017	37.578	0.006	0.006	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.013	-0.008	31.110	-0.014	-0.014	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.933	0.955	29.554	-0.051	-0.051	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.872	0.937	23.288	0.012	0.012	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.022	0.005	27.037	0.020	0.020	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.020	0.014	23.555	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.011	-0.011	23.972	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.004	25.340	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.003	-0.036	22.536	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.055	0.046	23.851	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.893	0.929	25.723	0.268	0.268	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.018	0.014	19.357	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.811	-0.883	21.257	-0.232	-0.232	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.083	-0.031	22.581	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.024	-0.015	20.601	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.050	0.016	15.009	-0.073	-0.073	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.007	16.683	0.079	0.079	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.019	0.013	14.939	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.007	-0.014	12.604	0.048	0.048	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.018	0.013	12.409	-0.101	-0.101	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.025	-0.001	11.115	0.076	0.076	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.004	0.001	11.579	-0.088	-0.088	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.057	-0.041	10.394	0.123	0.123	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.000	0.029	6.620	0.380	0.380	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.021	0.029	9.614	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.059	-0.028	6.301	-0.134	-0.134	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.044	-0.010	10.119	0.359	0.359	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.034	0.009	11.720	-0.277	-0.277	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.015	-0.010	14.365	0.140	0.140	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.018	-0.002	17.016	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.000	0.007	19.963	0.063	0.063	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.802	-0.902	22.588	-0.526	-0.526	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.919	-0.946	24.572	-0.513	-0.513	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.002	-0.006	18.696	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.014	-0.012	15.635	0.017	0.017	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.060	-0.088	14.489	-0.088	-0.088	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.010	-0.003	9.996	0.143	0.143	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.041	0.027	5.968	0.032	0.032	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.831	0.869	6.582	3.262	3.262	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.054	-0.042	2.524	-1.824	-0.743	3.617	-1.080	-3.618	-0.009
42	A	42	VAL	0	0.030	0.016	4.686	0.004	0.099	0.000	-0.011	-0.083	0.000
43	A	43	ILE	0	-0.057	-0.041	7.730	0.462	0.462	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.078	-0.018	4.888	0.472	0.472	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.020	0.015	6.962	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.033	-0.012	4.946	-0.558	-0.558	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.941	-0.967	6.014	0.921	0.921	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.840	-0.916	7.683	-0.845	-0.845	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.007	0.004	2.153	-3.295	-5.170	11.605	-2.272	-7.458	0.004
50	A	50	LEU	0	0.009	0.019	4.301	-0.167	0.116	0.000	-0.035	-0.248	0.000
51	A	51	ASN	0	-0.058	-0.025	7.108	-0.761	-0.761	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.020	0.045	4.901	0.193	0.193	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.028	0.014	8.155	-0.232	-0.232	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.037	-0.057	3.988	-0.029	0.205	0.001	-0.030	-0.205	0.000
55	A	55	GLU	-1	-0.903	-0.947	10.546	-1.056	-1.056	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.894	-0.959	14.304	-0.732	-0.732	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.102	-0.050	9.207	0.104	0.104	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.002	-0.009	12.787	0.085	0.085	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.013	0.029	14.085	0.119	0.119	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.850	0.934	15.826	0.679	0.679	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.879	0.961	12.607	1.006	1.006	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.009	-0.001	17.208	0.030	0.030	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.045	0.020	19.092	-0.089	-0.089	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.054	0.056	20.056	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.065	-0.034	16.685	0.021	0.021	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.006	0.007	12.415	-0.067	-0.067	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.013	0.018	16.546	0.070	0.070	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.054	0.036	16.926	-0.076	-0.076	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.016	0.016	18.597	0.058	0.058	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.052	0.018	19.591	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.008	21.829	0.044	0.044	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.019	-0.027	22.640	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.035	0.005	25.208	0.015	0.015	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.045	-0.018	21.213	-0.079	-0.079	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.010	0.003	21.425	0.025	0.025	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.956	1.003	22.926	0.311	0.311	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.004	0.006	19.148	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.072	-0.054	22.303	0.028	0.028	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.012	-0.008	22.051	0.028	0.028	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.005	0.008	16.616	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.028	-0.009	16.866	0.048	0.048	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.009	0.036	11.615	-0.224	-0.224	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.022	0.000	13.723	0.161	0.161	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.061	-0.035	12.506	-0.101	-0.101	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.007	0.011	7.314	-0.142	-0.142	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.003	0.016	8.143	-0.392	-0.392	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.009	-0.002	10.371	0.133	0.133	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.899	0.956	12.539	1.026	1.026	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.011	-0.018	14.557	0.055	0.055	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.964	0.993	17.890	0.542	0.542	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.005	-0.001	20.899	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.892	-0.960	23.439	-0.372	-0.372	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.042	-0.014	26.337	0.041	0.041	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.029	-0.007	25.907	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.022	-0.029	23.293	0.077	0.077	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.019	-0.005	26.384	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.890	0.937	26.609	0.284	0.284	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.002	0.001	25.233	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.049	0.001	24.847	0.031	0.031	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.949	0.966	27.048	0.262	0.262	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.023	-0.020	22.658	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.969	0.979	24.086	0.455	0.455	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.019	0.011	19.094	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.016	-0.013	20.283	0.045	0.045	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.862	0.917	14.254	1.386	1.386	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.044	-0.019	17.609	0.079	0.079	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.026	0.002	19.477	-0.079	-0.079	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.039	0.011	18.712	0.021	0.021	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.031	0.010	20.094	0.059	0.059	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.057	-0.037	22.195	0.088	0.088	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.034	-0.053	21.419	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.034	-0.013	15.232	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.034	0.034	20.329	0.062	0.062	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.006	0.014	14.645	-0.109	-0.109	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.001	0.011	17.223	0.102	0.102	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.062	0.042	14.665	-0.114	-0.114	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.047	0.006	14.040	0.073	0.073	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.040	0.024	11.574	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.017	-0.006	13.348	-0.052	-0.052	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.058	0.022	14.710	0.038	0.038	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.058	-0.030	16.586	0.038	0.038	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	-0.021	17.670	0.024	0.024	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.066	-0.023	17.186	0.084	0.084	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.011	-0.001	19.169	0.054	0.054	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.019	-0.010	19.448	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.019	-0.008	14.679	0.060	0.060	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.012	0.004	20.300	-0.077	-0.077	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.020	0.000	16.034	0.097	0.097	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.012	0.008	19.224	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.025	0.038	14.422	-0.057	-0.057	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.741	0.847	15.164	0.410	0.410	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.001	0.002	17.259	-0.143	-0.143	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.030	0.026	12.909	-0.115	-0.115	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.018	-0.034	13.142	-0.255	-0.255	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.017	-0.022	9.910	-0.269	-0.269	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.015	0.000	11.852	0.173	0.173	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.930	0.965	12.000	0.122	0.122	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.063	0.028	12.700	-0.051	-0.051	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.073	-0.043	13.316	0.293	0.293	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.015	-0.019	9.748	-0.371	-0.371	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.049	0.036	9.937	0.575	0.575	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.063	0.021	7.074	-0.144	-0.144	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.033	0.018	7.588	0.023	0.023	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.022	-0.018	9.098	-0.287	-0.287	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.041	0.071	4.790	-0.231	-0.066	0.001	-0.015	-0.150	0.000
146	A	146	GLY	0	0.040	0.008	7.690	0.189	0.189	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.056	-0.056	10.221	0.246	0.246	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.014	-0.011	11.860	-0.184	-0.184	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.017	-0.028	14.505	0.143	0.143	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.038	16.628	-0.054	-0.054	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.031	-0.010	20.166	0.094	0.094	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.059	-0.022	23.784	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.921	-0.947	26.933	-0.290	-0.290	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.071	0.025	30.112	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.924	-0.970	31.481	-0.281	-0.281	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.078	-0.033	28.197	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.007	0.004	22.340	0.012	0.012	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.012	-0.005	23.281	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.048	0.009	17.910	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.002	0.004	17.422	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.041	0.031	9.664	-0.176	-0.176	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.029	0.048	9.368	0.091	0.091	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.056	0.029	7.385	-0.799	-0.799	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.007	0.001	3.847	-1.197	-0.906	0.002	-0.029	-0.264	0.000
165	A	165	MET	0	-0.011	0.010	2.370	-7.801	-3.755	3.691	-1.652	-6.085	-0.001
166	A	166	GLU	-1	-0.855	-0.912	4.219	3.392	4.080	0.002	-0.106	-0.585	0.000
167	A	167	LEU	0	-0.036	-0.019	2.576	-0.734	1.743	0.870	-1.245	-2.102	-0.010
168	A	168	PRO	0	0.008	-0.005	1.884	3.030	2.498	4.394	-1.040	-2.822	0.007
169	A	169	THR	0	-0.031	-0.020	4.255	-0.107	0.076	0.005	-0.059	-0.129	0.000
170	A	170	GLY	0	0.035	0.022	6.300	-0.213	-0.213	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.050	-0.010	7.760	-0.396	-0.396	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.053	-0.020	7.106	-0.549	-0.549	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.039	0.017	5.988	-0.137	-0.137	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.037	-0.002	6.962	-0.299	-0.299	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.050	-0.029	8.301	-0.050	-0.050	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.734	-0.851	10.905	-1.227	-1.227	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.004	-0.011	13.243	-0.199	-0.199	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.989	-0.963	15.465	-0.923	-0.923	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.013	0.007	11.629	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.012	-0.011	11.001	-0.353	-0.353	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.033	-0.010	4.506	-0.185	-0.074	0.000	-0.005	-0.107	0.000
182	A	182	TYR	0	-0.087	-0.040	10.410	0.429	0.429	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.061	0.020	10.694	-0.330	-0.330	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.036	-0.011	10.247	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.025	0.002	5.677	-0.171	-0.171	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.063	0.037	5.271	0.933	0.933	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.710	-0.789	2.308	-9.112	-7.857	1.124	-0.896	-1.483	-0.002
188	A	188	ARG	1	0.882	0.933	2.912	1.968	2.808	1.513	0.113	-2.466	-0.004
189	A	189	GLN	0	0.011	0.009	2.231	-16.459	-11.637	12.950	-5.192	-12.579	0.007
190	A	190	THR	0	-0.023	-0.026	3.346	1.384	0.917	0.112	2.134	-1.779	0.004
191	A	191	ALA	0	-0.005	-0.005	3.001	-8.336	-6.526	0.096	-0.991	-0.915	-0.010
192	A	192	GLN	0	-0.011	0.002	3.048	1.719	2.664	0.061	-0.223	-0.783	-0.001
193	A	193	ALA	0	0.006	0.007	5.672	-0.057	-0.057	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.026	0.015	8.536	-0.287	-0.287	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.007	-0.007	10.577	0.233	0.233	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.030	-0.003	13.949	0.029	0.029	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.847	-0.918	15.183	-0.478	-0.478	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.067	-0.089	17.003	0.088	0.088	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.002	0.000	20.386	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.045	-0.010	20.978	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.019	-0.030	24.619	0.033	0.033	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.013	-0.005	27.935	0.026	0.026	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.025	0.014	24.707	0.010	0.010	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.013	0.019	27.001	0.026	0.026	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.019	-0.012	29.383	0.021	0.021	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.037	0.024	31.060	0.014	0.014	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.027	-0.013	30.140	0.009	0.009	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.000	-0.001	32.213	0.018	0.018	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.012	-0.033	34.968	0.007	0.007	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.035	0.011	34.284	0.008	0.008	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	0.003	35.419	0.011	0.011	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.002	0.000	37.096	0.008	0.008	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.039	-0.022	38.645	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.077	-0.060	37.735	0.007	0.007	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.020	-0.010	40.577	0.010	0.010	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.846	-0.914	37.608	0.036	0.036	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.901	0.939	39.635	0.017	0.017	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.030	-0.004	36.049	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.010	-0.015	37.698	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.005	0.017	39.848	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.004	0.007	40.905	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.934	0.946	44.027	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.051	-0.015	42.576	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.061	0.012	43.178	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.047	-0.064	38.804	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.022	0.049	40.826	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.111	0.048	35.783	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.007	-0.004	36.385	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.817	-0.864	36.905	-0.082	-0.082	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.024	0.001	31.857	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.032	-0.005	32.586	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.038	-0.003	32.190	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.005	-0.005	32.693	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.001	-0.008	29.298	0.009	0.009	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.016	0.009	28.191	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.897	0.963	27.483	0.010	0.010	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.029	-0.020	27.180	0.017	0.017	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.022	-0.005	22.312	-0.044	-0.044	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.028	0.009	23.576	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.858	-0.862	22.574	-0.473	-0.473	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.009	0.009	25.961	0.039	0.039	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.011	0.009	29.376	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.034	0.032	31.059	0.013	0.013	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.008	-0.042	33.803	0.015	0.015	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.828	-0.903	32.562	-0.305	-0.305	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.016	-0.012	28.212	0.028	0.028	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.001	-0.005	33.156	0.011	0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.846	-0.903	36.571	-0.201	-0.201	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.043	-0.024	31.147	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.037	-0.018	33.429	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.037	0.031	36.744	0.016	0.016	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.028	-0.021	38.182	0.014	0.014	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.048	0.031	35.282	0.011	0.011	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.009	39.853	0.014	0.014	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.009	-0.012	41.864	0.010	0.010	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.036	-0.021	41.646	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.084	-0.057	41.036	0.010	0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.024	0.026	44.197	0.008	0.008	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.028	-0.002	41.996	0.006	0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.037	0.026	42.388	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.062	0.011	37.309	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.004	-0.002	38.884	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.740	-0.818	40.444	-0.070	-0.070	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.009	0.028	36.625	0.015	0.015	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.060	-0.039	35.981	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.022	0.022	36.664	0.006	0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.002	-0.007	38.363	0.014	0.014	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.026	-0.009	30.870	0.013	0.013	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.912	0.945	34.098	0.069	0.069	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.943	-0.971	35.448	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.006	0.001	33.405	0.016	0.016	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.050	-0.005	29.219	0.018	0.018	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.057	-0.026	32.258	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.083	-0.038	34.960	0.018	0.018	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.007	0.021	32.686	0.017	0.017	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.026	-0.008	31.684	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.045	-0.022	34.763	0.009	0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.006	-0.004	34.989	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.890	0.962	35.976	-0.056	-0.056	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.024	-0.027	33.468	0.006	0.006	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.018	-0.004	33.243	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.014	0.018	32.768	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.018	-0.003	32.496	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.038	-0.027	27.880	0.032	0.032	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.025	-0.013	29.382	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.056	-0.020	24.070	0.009	0.009	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.000	-0.009	27.741	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.778	-0.838	25.626	0.049	0.049	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.743	-0.848	22.485	-0.211	-0.211	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.756	-0.830	19.152	-0.233	-0.233	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.009	0.004	23.993	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.004	0.008	26.196	0.016	0.016	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.023	-0.011	28.732	0.024	0.024	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.015	0.015	29.693	0.018	0.018	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.692	-0.808	26.958	-0.258	-0.258	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.018	-0.004	30.459	0.022	0.022	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.009	0.006	33.634	0.015	0.015	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.940	0.961	28.691	0.262	0.262	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.002	0.000	30.976	0.031	0.031	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.070	-0.040	34.426	0.017	0.017	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.053	-0.006	37.515	0.007	0.007	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.014	0.011	37.298	0.008	0.008	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.090	-0.044	33.884	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.940	-0.960	33.856	-0.198	-0.198	0.000	0.000	0.000	0.000
305	A	1102	HOH	0	0.040	0.080	22.210	-0.031	-0.031	0.000	0.000	0.000	0.000
306	A	1105	HOH	0	-0.042	-0.063	45.922	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	1109	HOH	0	-0.007	-0.023	8.734	0.146	0.146	0.000	0.000	0.000	0.000
308	A	1112	HOH	0	-0.006	-0.030	21.177	0.008	0.008	0.000	0.000	0.000	0.000
309	A	1117	HOH	0	-0.056	-0.064	43.730	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	1121	HOH	0	-0.012	-0.043	23.779	-0.014	-0.014	0.000	0.000	0.000	0.000
311	A	1133	HOH	0	-0.009	-0.027	21.516	-0.015	-0.015	0.000	0.000	0.000	0.000
312	A	1134	HOH	0	-0.056	-0.056	9.413	0.119	0.119	0.000	0.000	0.000	0.000
313	A	1135	HOH	0	0.006	0.005	42.654	0.002	0.002	0.000	0.000	0.000	0.000
314	A	1137	HOH	0	-0.012	-0.037	16.853	0.048	0.048	0.000	0.000	0.000	0.000
315	A	1141	HOH	0	-0.029	-0.036	12.334	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	1143	HOH	0	-0.026	-0.051	16.233	0.036	0.036	0.000	0.000	0.000	0.000
317	A	1145	HOH	0	-0.018	-0.022	18.927	0.009	0.009	0.000	0.000	0.000	0.000
318	A	1147	HOH	0	0.031	0.030	19.011	-0.033	-0.033	0.000	0.000	0.000	0.000
319	A	1148	HOH	0	-0.017	-0.011	25.924	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	1152	HOH	0	-0.013	-0.042	23.753	-0.017	-0.017	0.000	0.000	0.000	0.000
321	A	1154	HOH	0	0.031	0.037	20.525	0.028	0.028	0.000	0.000	0.000	0.000
322	A	1155	HOH	0	-0.036	-0.040	34.271	0.002	0.002	0.000	0.000	0.000	0.000
323	A	1170	HOH	0	0.002	-0.018	16.056	-0.046	-0.046	0.000	0.000	0.000	0.000
324	A	1176	HOH	0	-0.005	-0.009	17.601	0.009	0.009	0.000	0.000	0.000	0.000
325	A	1179	HOH	0	-0.038	-0.040	16.956	0.012	0.012	0.000	0.000	0.000	0.000
326	A	1186	HOH	0	-0.046	-0.035	29.805	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	1187	HOH	0	0.008	0.009	24.082	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	1197	HOH	0	-0.011	0.000	25.749	0.007	0.007	0.000	0.000	0.000	0.000
329	A	1203	HOH	0	-0.034	-0.027	21.815	0.021	0.021	0.000	0.000	0.000	0.000
330	A	1214	HOH	0	-0.011	-0.012	44.636	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	1216	HOH	0	-0.018	-0.023	10.128	-0.074	-0.074	0.000	0.000	0.000	0.000
332	A	1218	HOH	0	0.016	0.018	27.346	0.000	0.000	0.000	0.000	0.000	0.000
333	A	1219	HOH	0	0.008	0.011	39.703	0.006	0.006	0.000	0.000	0.000	0.000
334	A	1227	HOH	0	0.015	-0.018	6.816	0.009	0.009	0.000	0.000	0.000	0.000
335	A	1232	HOH	0	0.016	0.016	21.440	0.015	0.015	0.000	0.000	0.000	0.000
336	A	1233	HOH	0	-0.015	-0.028	27.745	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	1236	HOH	0	-0.034	-0.024	24.652	0.017	0.017	0.000	0.000	0.000	0.000
338	A	1243	HOH	0	-0.028	-0.031	4.580	-0.178	-0.134	0.000	-0.009	-0.035	0.000
339	A	1244	HOH	0	0.018	0.011	17.839	-0.034	-0.034	0.000	0.000	0.000	0.000
340	A	1246	HOH	0	-0.012	-0.013	26.868	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	1252	HOH	0	0.012	0.002	9.985	0.008	0.008	0.000	0.000	0.000	0.000
342	A	1253	HOH	0	0.032	0.023	16.198	-0.036	-0.036	0.000	0.000	0.000	0.000
343	A	1256	HOH	0	-0.005	-0.012	27.950	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	1258	HOH	0	0.028	0.024	27.138	0.008	0.008	0.000	0.000	0.000	0.000
345	A	1259	HOH	0	0.039	0.025	1.891	-11.048	-12.126	5.751	-2.398	-2.274	0.020
346	A	1264	HOH	0	0.037	0.027	22.252	-0.015	-0.015	0.000	0.000	0.000	0.000
347	A	1266	HOH	0	-0.006	0.000	25.984	0.003	0.003	0.000	0.000	0.000	0.000
348	A	1267	HOH	0	0.037	0.022	11.355	-0.056	-0.056	0.000	0.000	0.000	0.000
349	A	1275	HOH	0	0.005	-0.070	5.686	0.341	0.341	0.000	0.000	0.000	0.000
350	A	1276	HOH	0	-0.017	-0.007	19.892	0.006	0.006	0.000	0.000	0.000	0.000
351	A	1279	HOH	0	0.015	0.017	8.541	0.179	0.179	0.000	0.000	0.000	0.000
352	A	1280	HOH	0	-0.037	-0.046	2.528	-4.020	-2.451	1.293	-1.229	-1.632	-0.014
353	A	1281	HOH	0	-0.018	-0.011	25.993	0.015	0.015	0.000	0.000	0.000	0.000
354	A	1283	HOH	0	-0.011	-0.023	22.724	0.012	0.012	0.000	0.000	0.000	0.000
355	A	1284	HOH	0	0.042	0.034	42.872	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	1285	HOH	0	-0.018	-0.010	11.425	0.018	0.018	0.000	0.000	0.000	0.000
357	A	1287	HOH	0	0.029	0.058	8.734	0.182	0.182	0.000	0.000	0.000	0.000
358	A	1294	HOH	0	0.011	0.011	29.473	-0.011	-0.011	0.000	0.000	0.000	0.000
359	A	1297	HOH	0	0.022	0.015	25.834	-0.014	-0.014	0.000	0.000	0.000	0.000
360	A	1298	HOH	0	0.045	0.034	2.875	-5.054	-3.444	0.511	-0.844	-1.277	0.008
361	A	1299	HOH	0	-0.038	-0.046	26.892	0.012	0.012	0.000	0.000	0.000	0.000
362	A	1308	HOH	0	0.021	0.019	42.269	0.000	0.000	0.000	0.000	0.000	0.000
363	A	1319	HOH	0	-0.023	-0.042	10.911	0.059	0.059	0.000	0.000	0.000	0.000
364	A	1370	HOH	0	0.044	0.020	18.773	0.004	0.004	0.000	0.000	0.000	0.000
365	A	1384	HOH	0	-0.004	-0.001	20.619	0.017	0.017	0.000	0.000	0.000	0.000
366	A	1397	HOH	0	-0.045	-0.040	17.561	-0.005	-0.005	0.000	0.000	0.000	0.000
367	A	1408	HOH	0	-0.022	-0.015	19.367	0.020	0.020	0.000	0.000	0.000	0.000
368	A	1422	HOH	0	-0.015	-0.014	2.625	-5.263	-3.828	1.139	-1.217	-1.357	-0.013
369	A	1424	HOH	0	-0.038	-0.042	41.820	0.001	0.001	0.000	0.000	0.000	0.000
370	A	1425	HOH	0	-0.020	-0.020	42.193	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #371(A:1001:RZJ )