FMO DATABASE

FMODB ID: R1GZ8

Calculation Name: 6Y2E-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6Y2E

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

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 receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	353
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4501089.247796
FMO2-HF: Nuclear repulsion	4375450.971871
FMO2-HF: Total energy	-125638.275925
FMO2-MP2: Total energy	-125991.787552

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER )

Summations of interaction energy for fragment #1(A:1:SER )

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.
-5.626	-2.06	0.368	-1.899	-2.035	-0.007

Interaction energy analysis for fragmet #1(A:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / 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].
3	A	3	PHE	0	-0.018	-0.015	3.822	-2.868	-1.177	0.001	-0.901	-0.792	0.004
4	A	4	ARG	1	0.945	0.956	6.569	1.410	1.410	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.842	0.907	9.783	0.333	0.333	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.008	0.013	8.565	0.074	0.074	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.055	0.046	13.321	0.070	0.070	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.010	-0.009	15.744	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.006	-0.006	16.273	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.026	-0.018	18.768	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.041	0.035	22.255	0.037	0.037	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.810	0.890	23.264	0.371	0.371	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.029	0.016	25.208	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.852	-0.913	24.135	-0.322	-0.322	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.058	-0.021	28.285	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.027	-0.012	30.201	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.050	0.006	30.370	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.019	-0.010	33.254	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.016	0.013	36.962	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.017	39.369	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.001	-0.003	42.128	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.024	0.001	45.311	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.022	-0.012	48.233	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.024	-0.018	48.800	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.023	0.005	43.855	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.018	-0.012	41.077	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.018	-0.006	38.513	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.058	-0.034	34.714	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	0.007	36.757	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.003	31.223	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.012	-0.006	35.106	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.015	0.005	32.041	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.774	-0.869	36.077	-0.143	-0.143	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.830	-0.896	38.619	-0.114	-0.114	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.016	-0.012	40.162	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.004	38.933	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.036	-0.027	36.805	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.017	-0.005	37.764	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.039	0.021	37.435	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.831	0.895	40.072	0.091	0.091	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.037	-0.047	39.336	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.027	0.015	42.782	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.057	-0.036	44.377	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.081	-0.025	46.679	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.003	-0.019	47.551	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.051	-0.008	47.609	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.957	-0.972	48.659	-0.055	-0.055	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.748	-0.839	50.094	-0.066	-0.066	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.039	0.026	43.281	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.013	0.014	47.516	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.106	-0.055	49.833	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.018	0.036	47.564	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.013	-0.007	50.869	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.036	-0.030	45.295	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.789	-0.876	50.316	-0.074	-0.074	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.827	-0.909	53.037	-0.057	-0.057	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.091	-0.059	50.672	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.013	-0.015	49.221	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.003	0.026	52.286	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.850	0.937	55.720	0.062	0.062	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.832	0.945	50.741	0.075	0.075	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.020	0.000	54.045	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.031	0.015	51.223	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.039	0.029	50.817	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.049	-0.019	52.174	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.020	0.010	46.706	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.009	-0.008	46.677	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.013	-0.002	41.342	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.046	-0.011	41.587	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.049	0.015	37.734	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.024	0.008	37.598	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.000	-0.011	38.104	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.022	0.003	40.314	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.020	0.023	42.313	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.001	0.005	40.390	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.901	0.957	45.009	0.088	0.088	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.027	0.022	46.195	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.064	-0.047	48.489	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.008	-0.006	49.172	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.013	0.002	47.795	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.055	-0.022	46.901	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.006	0.026	45.877	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.015	-0.003	41.251	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.008	0.005	41.508	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.012	0.006	40.509	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.009	0.002	37.961	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.005	-0.008	41.317	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.883	0.943	41.272	0.105	0.105	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.005	-0.006	43.048	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.812	0.914	43.639	0.102	0.102	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.014	-0.001	42.279	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.850	-0.927	45.573	-0.097	-0.097	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.053	-0.020	41.882	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.021	-0.003	40.131	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.020	-0.018	34.100	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.018	-0.012	36.615	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.891	0.950	31.586	0.195	0.195	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.002	0.009	31.390	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.034	-0.002	27.968	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.916	0.938	28.344	0.238	0.238	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.049	-0.056	28.464	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.923	0.953	27.097	0.246	0.246	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.008	0.011	30.404	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.024	-0.025	27.274	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.823	0.896	30.605	0.125	0.125	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.057	-0.026	25.691	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.007	-0.008	27.162	0.022	0.022	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.040	0.020	26.845	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.027	0.003	24.240	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.021	0.027	22.190	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.040	-0.038	17.880	0.018	0.018	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.003	0.004	20.895	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.004	0.015	19.183	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.003	21.372	0.032	0.032	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.009	23.736	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.049	0.044	25.899	0.026	0.026	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.044	-0.005	28.179	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.026	0.000	30.543	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.001	0.005	34.565	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.048	0.027	35.275	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.071	-0.027	32.790	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.003	-0.022	27.598	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.072	-0.028	27.981	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.012	-0.004	23.858	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.011	-0.005	19.490	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.002	0.005	19.368	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.003	0.003	16.234	0.025	0.025	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.046	-0.016	18.994	0.026	0.026	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.041	0.012	21.125	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.007	0.030	22.659	0.021	0.021	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.714	0.817	23.292	0.159	0.159	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.003	0.001	26.522	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.020	0.016	29.480	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.010	-0.006	30.835	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.021	-0.015	31.001	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.007	-0.005	26.603	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.943	0.965	25.655	0.147	0.147	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.029	0.017	25.330	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.044	-0.026	26.419	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.006	-0.002	28.064	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.064	0.048	31.341	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.043	0.009	34.324	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.066	0.034	36.932	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.033	-0.019	32.151	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.034	-0.003	33.493	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.058	0.018	35.181	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.057	-0.027	29.707	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.007	-0.013	28.365	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.028	-0.026	25.816	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.026	-0.030	21.886	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.016	0.002	20.549	-0.061	-0.061	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.055	-0.019	20.016	0.037	0.037	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.923	-0.952	19.892	-0.381	-0.381	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.058	0.015	19.815	0.042	0.042	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.814	-0.879	21.060	-0.281	-0.281	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.047	-0.019	24.133	0.029	0.029	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.017	-0.012	24.469	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.044	-0.011	25.353	0.036	0.036	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.062	0.016	26.249	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.014	0.009	26.397	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.025	0.014	28.227	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.038	0.043	30.082	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.034	0.018	31.418	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.009	0.000	33.192	0.011	0.011	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.016	0.020	35.795	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.888	-0.926	34.136	-0.131	-0.131	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.005	0.013	36.043	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.027	-0.004	37.627	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.033	-0.019	36.020	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.011	0.016	34.519	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.040	-0.004	30.939	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.027	-0.026	30.323	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.033	0.013	32.086	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	-0.002	33.620	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.024	0.000	34.441	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.746	-0.853	32.833	-0.149	-0.149	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.007	-0.008	31.520	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.916	-0.928	35.151	-0.114	-0.114	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.002	0.004	37.385	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.012	-0.019	37.678	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.031	0.001	36.567	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.070	-0.015	30.613	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.069	0.026	34.624	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.029	-0.007	36.395	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.022	0.007	34.772	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.045	0.025	39.897	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.719	-0.792	41.470	-0.095	-0.095	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.919	0.951	42.783	0.066	0.066	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.014	-0.010	43.986	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.024	-0.017	44.424	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.009	-0.007	43.717	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.011	0.003	40.816	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.003	0.010	40.295	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.070	0.033	35.039	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.018	0.020	36.382	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.036	-0.028	34.245	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.776	-0.866	28.703	-0.126	-0.126	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.038	-0.044	29.372	0.009	0.009	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.023	-0.014	23.145	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.018	-0.005	22.277	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.003	-0.033	21.840	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.007	20.462	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.033	0.021	18.143	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.008	0.016	16.955	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.009	16.669	0.010	0.010	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.033	0.022	14.858	0.015	0.015	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.005	-0.001	12.351	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.002	-0.005	11.786	0.021	0.021	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.001	-0.024	12.305	0.076	0.076	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.023	0.013	8.646	0.053	0.053	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.023	-0.014	7.375	0.017	0.017	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.012	-0.001	7.952	0.262	0.262	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.038	-0.011	5.520	0.246	0.246	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.069	-0.050	2.826	-2.595	-0.721	0.367	-0.994	-1.246	-0.011
215	A	215	GLY	0	0.003	0.015	4.492	0.997	0.998	0.000	-0.004	0.003	0.000
216	A	216	ASP	-1	-0.878	-0.941	7.356	0.479	0.479	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.980	0.972	9.766	-0.971	-0.971	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.075	-0.042	12.794	-0.092	-0.092	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.011	-0.003	12.472	-0.039	-0.039	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.008	0.010	14.162	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.026	-0.007	17.891	0.014	0.014	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.917	0.953	21.678	-0.187	-0.187	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.024	-0.005	24.445	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.060	0.006	24.504	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.056	-0.056	26.098	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.023	0.014	28.625	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.085	0.040	28.163	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.019	-0.017	30.329	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.817	-0.873	31.044	0.030	0.030	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.045	0.024	24.599	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.028	-0.001	29.224	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.016	0.009	31.164	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.011	-0.007	28.412	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.007	-0.008	28.477	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.005	-0.003	29.476	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.901	0.968	32.560	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.018	-0.011	28.183	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.019	0.003	29.108	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.007	0.005	22.010	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.824	-0.867	26.940	-0.090	-0.090	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.017	-0.006	28.028	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.008	0.005	23.826	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.031	-0.002	27.699	0.010	0.010	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.025	-0.007	27.343	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.839	-0.910	27.155	-0.092	-0.092	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.003	0.000	23.932	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.023	-0.012	22.645	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.858	-0.917	22.633	-0.075	-0.075	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.021	-0.007	19.864	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.033	-0.013	17.635	-0.031	-0.031	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.029	0.030	18.287	0.012	0.012	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.017	-0.025	16.308	0.022	0.022	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.025	0.022	12.058	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.049	-0.029	14.850	0.054	0.054	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.026	-0.017	17.453	0.038	0.038	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.037	-0.013	8.958	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.057	-0.054	11.371	0.075	0.075	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.018	0.027	13.840	0.056	0.056	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.015	0.003	14.616	0.011	0.011	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.054	0.056	18.109	-0.039	-0.039	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.073	0.031	20.336	0.009	0.009	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.006	-0.013	21.526	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.796	-0.885	21.220	0.092	0.092	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.026	0.010	14.594	0.024	0.024	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.036	19.752	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.016	0.018	22.894	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.001	-0.010	19.067	0.018	0.018	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.014	-0.004	20.214	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.874	0.937	21.611	-0.043	-0.043	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.855	-0.941	23.512	0.080	0.080	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.012	0.008	18.154	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.060	-0.024	22.759	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.105	-0.045	25.539	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.084	-0.053	25.591	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.019	0.029	24.483	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.014	-0.005	18.161	0.022	0.022	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.061	-0.037	21.140	0.019	0.019	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.007	0.002	22.409	0.018	0.018	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.905	0.979	17.333	-0.236	-0.236	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.016	-0.002	14.043	-0.040	-0.040	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.014	-0.001	12.196	0.085	0.085	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.036	-0.017	6.903	-0.100	-0.100	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.017	0.003	10.124	-0.134	-0.134	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.036	-0.008	12.700	-0.059	-0.059	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.049	0.004	15.607	0.055	0.055	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.066	-0.025	18.453	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.019	-0.014	17.786	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.766	-0.866	14.950	-0.326	-0.326	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.748	-0.835	17.586	-0.179	-0.179	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.743	-0.825	18.029	-0.297	-0.297	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.035	-0.009	11.658	-0.068	-0.068	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.014	0.005	15.684	0.052	0.052	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	-0.004	15.086	-0.064	-0.064	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.034	0.023	14.413	-0.064	-0.064	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.723	-0.809	13.517	-0.609	-0.609	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.008	0.002	9.718	-0.205	-0.205	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.057	0.030	9.505	-0.178	-0.178	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.839	0.931	10.479	0.630	0.630	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.025	-0.025	6.796	-0.429	-0.429	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.069	-0.037	5.637	-0.620	-0.620	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.078	-0.056	6.594	0.069	0.069	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.014	0.010	8.367	0.109	0.109	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.040	-0.017	8.867	0.193	0.193	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.009	-0.006	12.644	-0.093	-0.093	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.048	-0.036	14.786	0.062	0.062	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.860	-0.920	18.376	-0.348	-0.348	0.000	0.000	0.000	0.000
307	A	408	HOH	0	-0.002	-0.009	47.059	0.000	0.000	0.000	0.000	0.000	0.000
308	A	415	HOH	0	-0.016	-0.029	22.832	0.009	0.009	0.000	0.000	0.000	0.000
309	A	418	HOH	0	-0.065	-0.056	35.275	0.001	0.001	0.000	0.000	0.000	0.000
310	A	433	HOH	0	-0.017	-0.021	24.551	0.006	0.006	0.000	0.000	0.000	0.000
311	A	437	HOH	0	0.012	0.007	23.930	0.002	0.002	0.000	0.000	0.000	0.000
312	A	453	HOH	0	-0.029	-0.031	30.174	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	456	HOH	0	-0.002	-0.007	28.220	0.007	0.007	0.000	0.000	0.000	0.000
314	A	470	HOH	0	-0.019	-0.027	38.554	0.000	0.000	0.000	0.000	0.000	0.000
315	A	471	HOH	0	-0.007	-0.014	27.384	0.003	0.003	0.000	0.000	0.000	0.000
316	A	472	HOH	0	-0.013	-0.016	18.570	-0.023	-0.023	0.000	0.000	0.000	0.000
317	A	474	HOH	0	-0.006	-0.024	29.051	0.003	0.003	0.000	0.000	0.000	0.000
318	A	480	HOH	0	-0.050	-0.037	39.743	0.001	0.001	0.000	0.000	0.000	0.000
319	A	481	HOH	0	0.000	-0.007	15.532	-0.017	-0.017	0.000	0.000	0.000	0.000
320	A	482	HOH	0	-0.048	-0.035	28.158	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	486	HOH	0	-0.066	-0.054	21.155	0.003	0.003	0.000	0.000	0.000	0.000
322	A	488	HOH	0	-0.022	-0.032	15.891	-0.032	-0.032	0.000	0.000	0.000	0.000
323	A	491	HOH	0	-0.027	-0.009	11.793	-0.076	-0.076	0.000	0.000	0.000	0.000
324	A	493	HOH	0	-0.006	-0.009	41.729	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	498	HOH	0	-0.034	-0.029	23.012	0.002	0.002	0.000	0.000	0.000	0.000
326	A	501	HOH	0	-0.019	-0.026	33.215	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	505	HOH	0	-0.005	-0.022	55.639	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	510	HOH	0	-0.026	-0.042	16.418	-0.022	-0.022	0.000	0.000	0.000	0.000
329	A	517	HOH	0	-0.004	0.002	37.919	0.002	0.002	0.000	0.000	0.000	0.000
330	A	524	HOH	0	-0.006	-0.045	43.220	0.001	0.001	0.000	0.000	0.000	0.000
331	A	525	HOH	0	-0.010	-0.015	39.427	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	531	HOH	0	0.021	0.002	31.818	0.001	0.001	0.000	0.000	0.000	0.000
333	A	532	HOH	0	-0.029	-0.017	46.384	0.000	0.000	0.000	0.000	0.000	0.000
334	A	541	HOH	0	0.009	-0.001	50.242	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	543	HOH	0	-0.024	-0.022	41.107	0.002	0.002	0.000	0.000	0.000	0.000
336	A	548	HOH	0	-0.003	-0.013	53.583	0.001	0.001	0.000	0.000	0.000	0.000
337	A	549	HOH	0	-0.012	-0.009	15.927	0.022	0.022	0.000	0.000	0.000	0.000
338	A	554	HOH	0	-0.025	-0.013	14.629	-0.021	-0.021	0.000	0.000	0.000	0.000
339	A	563	HOH	0	0.013	-0.001	22.613	0.004	0.004	0.000	0.000	0.000	0.000
340	A	565	HOH	0	-0.035	-0.043	50.237	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	568	HOH	0	-0.003	-0.008	53.415	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	575	HOH	0	0.007	-0.005	41.217	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	582	HOH	0	-0.043	-0.041	40.867	0.000	0.000	0.000	0.000	0.000	0.000
344	A	583	HOH	0	0.032	0.019	24.824	0.001	0.001	0.000	0.000	0.000	0.000
345	A	586	HOH	0	0.002	0.001	13.634	-0.055	-0.055	0.000	0.000	0.000	0.000
346	A	589	HOH	0	-0.043	-0.037	53.963	0.000	0.000	0.000	0.000	0.000	0.000
347	A	591	HOH	0	0.021	0.010	25.233	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	595	HOH	0	0.035	0.022	34.257	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	597	HOH	0	0.027	0.016	55.529	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	602	HOH	0	-0.026	-0.027	28.038	0.002	0.002	0.000	0.000	0.000	0.000
351	A	628	HOH	0	0.010	-0.001	18.057	0.017	0.017	0.000	0.000	0.000	0.000
352	A	647	HOH	0	0.006	0.003	51.466	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	670	HOH	0	-0.029	-0.023	53.398	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER )