FMO DATABASE

FMODB ID: 4NVYN

Calculation Name: 5R81-A-Xray108

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: 2020-04-16

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4600895.878413
FMO2-HF: Nuclear repulsion	4473698.201322
FMO2-HF: Total energy	-127197.677091
FMO2-MP2: Total energy	-127554.342248

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.
-76.653	-65.338	67.985	-26.424	-52.876	0.069

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.
-76.653	-65.338	67.985	-26.424	-52.876	-0.069

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 : -0.070 / q_NPA : -0.032

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	0.005	0.003	39.571	0.005	0.005	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.058	-0.023	36.458	0.002	0.002	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.002	-0.008	29.824	-0.010	-0.010	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.942	0.958	28.987	0.156	0.156	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.864	0.940	22.016	0.352	0.352	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.017	0.012	26.036	0.003	0.003	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.029	0.021	23.205	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.015	-0.010	23.975	0.034	0.034	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.026	0.007	25.034	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.031	-0.005	22.400	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.064	0.047	23.585	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.843	0.903	25.486	0.372	0.372	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.012	0.011	19.086	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.824	-0.897	21.049	-0.426	-0.426	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.060	-0.020	22.392	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.032	-0.012	20.597	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.038	0.028	14.948	-0.055	-0.055	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.004	0.010	16.777	0.082	0.082	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.015	-0.007	15.099	-0.080	-0.080	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.019	-0.021	12.570	0.068	0.068	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.025	0.008	12.305	-0.107	-0.107	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.035	-0.008	11.408	0.102	0.102	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.004	0.003	11.768	-0.091	-0.091	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.017	-0.028	11.266	0.129	0.129	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.018	0.025	6.621	0.287	0.287	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.014	0.014	9.776	0.047	0.047	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.047	-0.019	6.358	-0.153	-0.153	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.056	-0.024	10.216	0.364	0.364	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.031	0.007	11.632	-0.227	-0.227	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.020	-0.013	14.300	0.111	0.111	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.002	0.001	16.938	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.005	0.004	19.946	0.049	0.049	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.779	-0.879	22.529	-0.541	-0.541	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.859	-0.903	24.569	-0.507	-0.507	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.014	0.008	18.641	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.015	-0.013	15.745	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.045	-0.023	14.439	-0.067	-0.067	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.021	0.001	10.182	0.102	0.102	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.038	0.024	5.869	0.059	0.059	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.834	0.878	6.891	2.679	2.679	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.056	-0.042	2.678	-2.150	-0.556	1.799	-0.773	-2.620	-0.008
42	A	42	VAL	0	0.037	0.020	4.979	-0.052	0.014	0.000	-0.003	-0.063	0.000
43	A	43	ILE	0	-0.041	-0.020	7.878	0.403	0.403	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.075	-0.018	5.675	0.521	0.521	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.019	0.006	7.504	-0.109	-0.109	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.024	-0.009	5.760	-0.498	-0.498	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.919	-0.965	6.645	0.758	0.758	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.773	-0.853	7.944	-0.607	-0.607	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.035	-0.009	2.270	-1.331	-3.756	9.070	-1.496	-5.149	0.001
50	A	50	LEU	0	0.023	0.024	4.736	0.075	0.262	0.000	-0.012	-0.175	0.000
51	A	51	ASN	0	-0.073	-0.040	7.383	0.082	0.082	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.038	0.054	5.423	0.103	0.103	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.008	0.001	8.679	-0.178	-0.178	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.034	-0.035	4.374	-0.011	0.142	0.000	-0.007	-0.146	0.000
55	A	55	GLU	-1	-0.877	-0.937	10.924	-0.893	-0.893	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.836	-0.921	14.670	-0.442	-0.442	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.064	-0.029	9.664	0.070	0.070	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.000	-0.007	13.134	0.049	0.049	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.011	0.022	14.458	0.085	0.085	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.762	0.883	16.661	0.560	0.560	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.842	0.941	13.014	0.993	0.993	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.019	-0.003	17.583	0.033	0.033	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.013	0.012	19.384	-0.087	-0.087	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.047	0.039	20.295	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.042	-0.021	17.162	0.023	0.023	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.015	0.010	12.841	-0.082	-0.082	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.023	0.026	16.586	0.073	0.073	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.024	0.019	16.807	-0.084	-0.084	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.022	0.000	18.548	0.071	0.071	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.055	0.021	19.632	-0.052	-0.052	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.029	0.013	21.997	0.050	0.050	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.025	-0.020	22.725	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.027	0.007	25.256	0.020	0.020	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.006	0.006	21.118	-0.077	-0.077	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.012	0.002	21.479	0.029	0.029	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.927	0.977	22.961	0.332	0.332	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.005	0.013	19.333	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.025	-0.030	22.479	0.032	0.032	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.005	0.001	22.260	0.033	0.033	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.004	0.014	16.835	-0.050	-0.050	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.008	0.014	17.073	0.053	0.053	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.008	0.040	11.785	-0.230	-0.230	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.044	0.037	13.874	0.135	0.135	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.024	-0.008	12.676	-0.075	-0.075	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.012	0.010	7.376	-0.079	-0.079	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.003	0.009	8.214	-0.361	-0.361	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.016	-0.010	10.787	0.142	0.142	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.857	0.927	12.688	0.909	0.909	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.010	-0.020	14.712	0.061	0.061	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.842	0.920	18.029	0.534	0.534	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.002	-0.003	20.985	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.861	-0.943	23.551	-0.384	-0.384	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.043	-0.013	26.411	0.039	0.039	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.028	-0.005	25.946	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.001	-0.007	23.429	0.068	0.068	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.018	-0.007	26.347	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.851	0.916	26.462	0.408	0.408	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.005	0.003	25.291	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.050	-0.006	24.786	0.034	0.034	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.900	0.918	26.975	0.313	0.313	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.051	-0.048	22.400	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.960	0.973	24.020	0.489	0.489	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.007	0.010	19.269	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.002	-0.007	20.264	0.053	0.053	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.833	0.902	13.774	1.256	1.256	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.037	-0.016	17.340	0.085	0.085	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.035	0.009	19.079	-0.075	-0.075	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.034	0.013	18.699	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.033	0.009	20.100	0.076	0.076	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.034	-0.014	21.776	0.070	0.070	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.015	-0.034	21.082	-0.060	-0.060	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.026	-0.005	14.917	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.041	0.030	20.051	0.029	0.029	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.015	14.353	-0.080	-0.080	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.011	16.922	0.092	0.092	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.065	0.055	14.300	-0.106	-0.106	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.057	-0.014	13.888	0.127	0.127	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.064	0.031	11.319	-0.090	-0.090	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.016	-0.008	13.542	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.070	0.033	14.958	0.060	0.060	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.063	-0.025	16.811	0.063	0.063	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.003	-0.023	17.936	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.070	-0.023	17.248	0.060	0.060	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.017	-0.001	18.994	0.063	0.063	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.017	-0.010	19.068	-0.072	-0.072	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.005	0.009	14.422	0.033	0.033	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.015	-0.008	19.957	-0.091	-0.091	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.004	0.008	16.384	0.017	0.017	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.028	0.016	18.293	0.029	0.029	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.024	0.029	13.700	-0.138	-0.138	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.711	0.811	14.704	0.753	0.753	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.017	0.003	16.920	-0.100	-0.100	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.060	-0.006	12.941	-0.118	-0.118	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.012	-0.031	13.275	-0.216	-0.216	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.003	0.006	9.569	-0.287	-0.287	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.007	-0.004	11.122	0.301	0.301	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.890	0.941	11.001	0.405	0.405	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.024	0.007	11.461	0.121	0.121	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.035	-0.026	12.645	0.183	0.183	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.041	-0.030	9.450	-0.072	-0.072	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.060	0.045	9.389	0.192	0.192	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.054	0.023	6.269	-0.163	-0.163	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.043	0.021	7.344	0.110	0.110	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.043	-0.032	9.174	-0.155	-0.155	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.050	0.016	4.475	-0.161	-0.019	0.000	-0.016	-0.127	0.000
146	A	146	GLY	0	0.049	0.009	7.479	0.163	0.163	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.054	-0.034	10.049	0.240	0.240	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.022	-0.018	11.626	-0.175	-0.175	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.029	14.298	0.093	0.093	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.035	16.412	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.025	-0.002	19.980	0.068	0.068	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.062	-0.023	23.599	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.926	-0.950	26.750	-0.363	-0.363	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.087	0.031	29.959	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.870	-0.914	31.286	-0.341	-0.341	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.014	0.003	27.063	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.005	0.001	22.238	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.017	-0.003	23.187	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.059	0.023	17.847	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.015	0.009	17.201	0.019	0.019	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.034	0.019	9.387	-0.117	-0.117	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.026	0.043	9.336	0.088	0.088	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.040	0.021	7.264	-0.487	-0.487	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.007	0.001	3.922	-1.019	-0.675	0.002	-0.037	-0.309	0.000
165	A	165	MET	0	0.022	0.031	2.090	-6.093	-2.868	7.293	-2.407	-8.111	-0.004
166	A	166	GLU	-1	-0.835	-0.884	3.861	-1.433	0.197	0.009	-0.587	-1.051	-0.001
167	A	167	LEU	0	-0.011	0.006	1.778	-19.102	-22.707	14.354	-6.078	-4.671	-0.065
168	A	168	PRO	0	0.019	-0.001	1.956	2.922	3.181	3.557	-0.383	-3.433	0.006
169	A	169	THR	0	-0.020	-0.017	4.037	-0.265	-0.019	0.036	-0.047	-0.236	0.001
170	A	170	GLY	0	0.028	0.021	5.388	0.334	0.334	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.047	-0.011	6.896	0.162	0.162	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.045	-0.035	6.053	-1.445	-1.445	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.039	0.018	6.007	0.323	0.323	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.049	0.005	6.738	-0.248	-0.248	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.046	-0.012	8.104	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.730	-0.845	10.598	-1.191	-1.191	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.000	-0.010	13.183	-0.167	-0.167	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.866	-0.880	15.440	-0.827	-0.827	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.014	0.017	11.552	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.027	-0.023	10.996	-0.199	-0.199	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.038	-0.005	4.387	-0.213	-0.091	0.000	-0.007	-0.114	0.000
182	A	182	TYR	0	-0.070	-0.014	10.191	0.427	0.427	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.061	0.021	10.695	-0.335	-0.335	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.041	-0.014	10.354	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.019	0.008	5.635	-0.047	-0.047	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.066	0.034	5.321	0.725	0.725	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.721	-0.784	2.503	-7.593	-6.272	0.598	-0.688	-1.231	0.000
188	A	188	ARG	1	0.894	0.940	2.930	-0.789	0.437	0.758	-0.165	-1.819	-0.004
189	A	189	GLN	0	0.000	0.003	2.593	-13.111	-6.655	6.818	-3.972	-9.301	-0.001
190	A	190	THR	0	-0.007	-0.017	3.098	0.658	0.798	0.063	1.152	-1.355	0.003
191	A	191	ALA	0	-0.009	-0.004	3.388	-3.087	-2.056	0.031	-0.322	-0.740	-0.002
192	A	192	GLN	0	-0.009	0.001	3.019	-1.120	-0.222	0.067	-0.234	-0.732	-0.002
193	A	193	ALA	0	0.010	0.009	5.659	-0.504	-0.504	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.030	0.015	8.518	-0.294	-0.294	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.001	-0.005	10.455	0.282	0.282	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.037	0.007	13.803	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.831	-0.889	14.903	-0.749	-0.749	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.034	16.797	0.072	0.072	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.013	-0.006	20.145	-0.045	-0.045	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.040	-0.011	20.469	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.017	-0.023	24.313	0.021	0.021	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.015	-0.002	27.595	0.021	0.021	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.021	0.017	24.069	0.029	0.029	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.010	0.024	26.514	0.021	0.021	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	-0.011	28.796	0.022	0.022	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.035	0.025	30.342	0.017	0.017	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.028	-0.014	29.326	0.014	0.014	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.006	0.004	31.385	0.018	0.018	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.007	-0.031	34.221	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.030	0.011	33.264	0.011	0.011	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.010	34.421	0.012	0.012	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.013	0.013	36.131	0.012	0.012	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.002	0.004	37.827	0.011	0.011	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.054	-0.038	36.809	0.011	0.011	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.018	-0.005	39.462	0.008	0.008	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.852	-0.913	36.452	-0.083	-0.083	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.860	0.903	38.724	0.095	0.095	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.027	-0.012	35.265	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.000	-0.007	36.692	0.006	0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.001	0.014	39.175	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.003	0.005	40.352	0.009	0.009	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.936	0.957	43.539	0.048	0.048	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.038	-0.003	42.370	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.045	-0.012	42.948	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.036	-0.048	38.544	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.035	0.028	40.582	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.093	0.047	35.735	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.013	-0.007	36.194	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.817	-0.876	36.733	-0.095	-0.095	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.029	0.008	31.477	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.025	-0.005	32.388	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.039	-0.003	32.019	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.006	-0.006	32.520	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.003	-0.008	29.145	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.019	0.008	28.013	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.892	0.964	27.326	0.037	0.037	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.018	-0.018	26.983	0.021	0.021	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.036	-0.011	22.123	-0.037	-0.037	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.037	0.013	23.367	-0.036	-0.036	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.876	-0.902	22.805	-0.459	-0.459	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.015	0.001	25.757	0.031	0.031	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.003	0.008	29.187	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.040	0.017	31.075	0.019	0.019	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.009	-0.040	33.663	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.852	-0.916	32.413	-0.301	-0.301	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.005	0.000	28.195	0.023	0.023	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.007	0.005	33.131	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.854	-0.903	36.680	-0.215	-0.215	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.047	-0.019	31.007	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.031	-0.014	32.940	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.040	0.036	36.323	0.014	0.014	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.026	-0.024	37.959	0.014	0.014	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.041	0.031	34.546	0.009	0.009	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.039	-0.002	39.161	0.016	0.016	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.008	-0.010	41.295	0.011	0.011	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.038	-0.014	40.822	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.072	-0.064	40.316	0.010	0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.018	0.023	43.441	0.009	0.009	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.026	0.001	41.404	0.008	0.008	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.047	0.039	41.869	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.051	0.015	36.891	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.003	0.006	38.568	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.753	-0.833	40.201	-0.107	-0.107	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.010	0.032	36.153	0.011	0.011	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.072	-0.047	35.705	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.021	0.019	36.421	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.004	-0.006	37.889	0.012	0.012	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.030	-0.013	30.461	0.009	0.009	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.872	0.934	33.784	0.092	0.092	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.870	-0.944	35.220	-0.052	-0.052	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.007	0.007	33.001	0.013	0.013	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.047	-0.006	28.912	0.010	0.010	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.074	-0.028	32.038	0.009	0.009	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.088	-0.049	34.747	0.022	0.022	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.018	0.022	32.231	0.013	0.013	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.017	-0.015	30.914	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.078	-0.037	34.110	0.009	0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.003	-0.002	34.157	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.894	0.968	35.156	0.032	0.032	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.021	-0.023	32.050	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.016	0.008	32.355	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.001	0.007	31.724	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.012	0.006	31.296	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.021	-0.028	26.659	0.016	0.016	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.033	0.001	28.360	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.062	-0.021	22.999	0.016	0.016	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.006	-0.011	27.093	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.755	-0.802	24.660	-0.239	-0.239	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.735	-0.829	21.739	-0.427	-0.427	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.743	-0.831	18.360	-0.668	-0.668	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.005	0.005	23.108	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.000	0.002	25.867	0.029	0.029	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.029	-0.008	28.065	0.021	0.021	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.025	0.019	29.170	0.019	0.019	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.680	-0.771	26.661	-0.421	-0.421	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.007	0.006	30.215	0.018	0.018	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.049	0.027	32.886	0.017	0.017	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.913	0.969	28.003	0.392	0.392	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.004	-0.007	29.965	0.032	0.032	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.073	-0.042	34.137	0.017	0.017	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.089	-0.056	37.241	0.012	0.012	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.006	-0.001	37.014	0.011	0.011	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.086	-0.043	33.950	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.937	-0.958	33.627	-0.297	-0.297	0.000	0.000	0.000	0.000
305	A	1102	HOH	0	-0.003	0.004	22.273	-0.022	-0.022	0.000	0.000	0.000	0.000
306	A	1105	HOH	0	-0.025	-0.030	45.536	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	1109	HOH	0	-0.031	-0.029	9.493	0.158	0.158	0.000	0.000	0.000	0.000
308	A	1112	HOH	0	-0.043	-0.040	19.825	0.033	0.033	0.000	0.000	0.000	0.000
309	A	1117	HOH	0	-0.046	-0.043	43.713	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1121	HOH	0	0.000	-0.029	22.629	-0.014	-0.014	0.000	0.000	0.000	0.000
311	A	1133	HOH	0	-0.020	-0.027	21.342	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	1134	HOH	0	-0.047	-0.037	9.845	0.120	0.120	0.000	0.000	0.000	0.000
313	A	1135	HOH	0	-0.012	-0.008	42.316	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	1137	HOH	0	-0.002	-0.018	17.173	0.047	0.047	0.000	0.000	0.000	0.000
315	A	1141	HOH	0	-0.012	-0.012	12.643	-0.025	-0.025	0.000	0.000	0.000	0.000
316	A	1143	HOH	0	0.002	-0.002	16.442	0.038	0.038	0.000	0.000	0.000	0.000
317	A	1145	HOH	0	-0.012	-0.015	18.885	0.015	0.015	0.000	0.000	0.000	0.000
318	A	1147	HOH	0	-0.031	-0.035	19.007	-0.029	-0.029	0.000	0.000	0.000	0.000
319	A	1148	HOH	0	-0.041	-0.040	25.192	0.004	0.004	0.000	0.000	0.000	0.000
320	A	1152	HOH	0	-0.006	-0.023	24.032	-0.014	-0.014	0.000	0.000	0.000	0.000
321	A	1154	HOH	0	0.014	0.003	20.661	0.024	0.024	0.000	0.000	0.000	0.000
322	A	1155	HOH	0	-0.032	-0.033	34.442	0.003	0.003	0.000	0.000	0.000	0.000
323	A	1170	HOH	0	-0.007	-0.028	15.759	-0.040	-0.040	0.000	0.000	0.000	0.000
324	A	1176	HOH	0	-0.012	-0.022	17.915	0.008	0.008	0.000	0.000	0.000	0.000
325	A	1179	HOH	0	-0.040	-0.045	15.917	-0.032	-0.032	0.000	0.000	0.000	0.000
326	A	1186	HOH	0	-0.051	-0.037	29.743	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	1187	HOH	0	-0.014	-0.015	23.626	-0.019	-0.019	0.000	0.000	0.000	0.000
328	A	1197	HOH	0	-0.033	-0.045	25.001	0.004	0.004	0.000	0.000	0.000	0.000
329	A	1203	HOH	0	-0.053	-0.040	22.062	0.021	0.021	0.000	0.000	0.000	0.000
330	A	1214	HOH	0	-0.011	-0.011	44.805	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	1216	HOH	0	-0.023	-0.032	9.947	-0.125	-0.125	0.000	0.000	0.000	0.000
332	A	1218	HOH	0	-0.010	-0.014	25.709	0.010	0.010	0.000	0.000	0.000	0.000
333	A	1219	HOH	0	0.004	-0.005	39.537	0.006	0.006	0.000	0.000	0.000	0.000
334	A	1227	HOH	0	-0.006	-0.047	6.935	0.031	0.031	0.000	0.000	0.000	0.000
335	A	1232	HOH	0	-0.004	-0.012	21.524	0.010	0.010	0.000	0.000	0.000	0.000
336	A	1233	HOH	0	-0.025	-0.044	27.016	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	1236	HOH	0	-0.030	-0.023	24.565	0.014	0.014	0.000	0.000	0.000	0.000
338	A	1243	HOH	0	-0.041	-0.044	4.971	-0.080	-0.058	0.000	-0.001	-0.021	0.000
339	A	1244	HOH	0	0.010	-0.008	17.980	-0.025	-0.025	0.000	0.000	0.000	0.000
340	A	1246	HOH	0	-0.020	-0.023	26.388	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	1252	HOH	0	0.008	-0.005	9.993	0.003	0.003	0.000	0.000	0.000	0.000
342	A	1253	HOH	0	-0.004	-0.008	16.217	-0.015	-0.015	0.000	0.000	0.000	0.000
343	A	1256	HOH	0	-0.016	-0.019	27.401	0.000	0.000	0.000	0.000	0.000	0.000
344	A	1258	HOH	0	0.025	0.012	27.570	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	1259	HOH	0	0.045	0.024	1.841	-9.644	-12.176	8.951	-3.534	-2.885	0.015
346	A	1264	HOH	0	0.031	0.020	22.733	-0.016	-0.016	0.000	0.000	0.000	0.000
347	A	1266	HOH	0	-0.010	-0.012	25.815	0.010	0.010	0.000	0.000	0.000	0.000
348	A	1267	HOH	0	-0.029	-0.034	11.213	-0.029	-0.029	0.000	0.000	0.000	0.000
349	A	1275	HOH	0	0.026	-0.012	4.686	0.258	0.291	0.000	-0.001	-0.032	0.000
350	A	1276	HOH	0	-0.030	-0.029	20.287	0.015	0.015	0.000	0.000	0.000	0.000
351	A	1279	HOH	0	-0.005	-0.008	8.367	0.178	0.178	0.000	0.000	0.000	0.000
352	A	1280	HOH	0	-0.038	-0.037	2.406	-4.635	-2.081	1.248	-1.665	-2.137	-0.002
353	A	1281	HOH	0	-0.019	-0.015	24.902	0.015	0.015	0.000	0.000	0.000	0.000
354	A	1283	HOH	0	-0.007	-0.011	23.086	0.014	0.014	0.000	0.000	0.000	0.000
355	A	1284	HOH	0	0.024	0.007	42.427	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	1285	HOH	0	-0.021	-0.017	11.880	0.039	0.039	0.000	0.000	0.000	0.000
357	A	1287	HOH	0	0.003	0.003	8.891	0.198	0.198	0.000	0.000	0.000	0.000
358	A	1294	HOH	0	-0.001	-0.006	28.701	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	1297	HOH	0	-0.027	-0.018	24.851	0.003	0.003	0.000	0.000	0.000	0.000
360	A	1298	HOH	0	0.034	0.006	1.996	-6.375	-9.604	12.064	-3.829	-5.006	0.007
361	A	1299	HOH	0	-0.020	-0.019	26.532	0.016	0.016	0.000	0.000	0.000	0.000
362	A	1308	HOH	0	0.005	-0.007	42.184	0.001	0.001	0.000	0.000	0.000	0.000
363	A	1319	HOH	0	0.001	-0.010	11.264	0.059	0.059	0.000	0.000	0.000	0.000
364	A	1370	HOH	0	-0.013	-0.013	18.090	0.001	0.001	0.000	0.000	0.000	0.000
365	A	1384	HOH	0	-0.045	-0.033	19.403	0.009	0.009	0.000	0.000	0.000	0.000
366	A	1397	HOH	0	-0.014	-0.013	18.275	0.001	0.001	0.000	0.000	0.000	0.000
367	A	1408	HOH	0	0.007	-0.005	19.334	0.011	0.011	0.000	0.000	0.000	0.000
368	A	1422	HOH	0	-0.020	-0.019	2.459	-4.262	-2.805	1.267	-1.312	-1.412	-0.013
369	A	1424	HOH	0	-0.022	-0.017	41.546	0.002	0.002	0.000	0.000	0.000	0.000
370	A	1425	HOH	0	-0.017	-0.016	41.787	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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