FMO DATABASE

FMODB ID: YQ8V2

Calculation Name: 7JR3-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7JR3

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-09-03

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	345
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4360379.974766
FMO2-HF: Nuclear repulsion	4237032.569426
FMO2-HF: Total energy	-123347.40534
FMO2-MP2: Total energy	-123692.937182

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.
-7.151	-3.186	0.828	-2.371	-2.422	-0.004

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 : 0.007 / q_NPA : 0.001

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	0.023	0.004	3.783	-2.069	0.189	-0.014	-1.255	-0.989	0.007
4	A	4	ARG	1	0.921	0.955	6.638	2.712	2.712	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.885	0.952	10.004	0.927	0.927	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.028	-0.005	8.145	0.113	0.113	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.022	0.020	13.071	0.105	0.105	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.015	-0.023	15.301	-0.124	-0.124	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.000	-0.009	15.982	0.048	0.048	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.023	-0.017	18.586	0.032	0.032	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.029	0.029	22.044	0.051	0.051	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.835	0.910	22.675	0.491	0.491	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.027	0.027	24.901	0.035	0.035	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.790	-0.866	23.756	-0.456	-0.456	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.082	-0.023	27.957	0.027	0.027	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.029	-0.019	30.423	0.020	0.020	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.014	29.982	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.022	-0.010	32.875	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.018	0.012	36.466	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.009	-0.010	38.772	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.030	0.016	41.584	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.041	-0.009	44.572	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.018	0.017	47.539	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.007	-0.017	48.477	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.022	0.009	43.114	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.005	-0.016	39.961	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.057	-0.030	38.068	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.038	-0.021	34.132	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.033	0.007	36.292	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.016	-0.006	30.904	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.021	-0.016	34.686	0.011	0.011	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.003	-0.003	31.785	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.790	-0.900	35.869	-0.195	-0.195	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.858	-0.903	38.487	-0.154	-0.154	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.007	-0.003	39.861	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.002	38.451	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.015	0.010	36.425	0.013	0.013	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.016	0.000	37.287	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.038	0.019	37.155	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.848	0.896	39.760	0.158	0.158	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.039	-0.042	39.225	0.012	0.012	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.007	0.008	42.455	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.083	-0.042	44.182	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.092	-0.033	46.966	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.001	-0.011	48.146	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.008	-0.030	48.879	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.883	-0.932	49.901	-0.111	-0.111	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.816	-0.902	50.734	-0.114	-0.114	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.016	-0.006	44.306	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.021	0.003	48.818	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.091	-0.048	50.932	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.051	0.046	48.419	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.007	-0.003	51.332	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.041	-0.037	45.495	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.889	-0.938	50.520	-0.120	-0.120	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.880	-0.923	52.793	-0.092	-0.092	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.036	-0.022	50.944	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.002	-0.009	48.536	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.004	0.014	52.017	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.789	0.881	55.515	0.098	0.098	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.875	0.960	50.932	0.122	0.122	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.003	-0.013	53.681	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.014	0.001	50.791	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.003	0.000	50.545	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.028	-0.004	51.696	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.039	0.024	46.221	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.012	0.007	45.264	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.045	0.015	41.092	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.013	-0.007	41.222	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.071	0.041	37.686	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.013	0.016	36.915	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.023	-0.028	37.588	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.013	0.003	40.594	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.035	-0.019	42.150	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.005	-0.004	40.038	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.963	0.984	44.638	0.115	0.115	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.042	0.024	45.708	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.089	-0.063	47.991	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.005	-0.006	48.846	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.011	-0.007	47.381	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.042	-0.009	46.500	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.034	0.038	45.448	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.056	-0.026	39.954	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.028	-0.015	41.164	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.045	-0.025	40.238	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	0.014	37.468	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.017	-0.010	40.868	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.914	0.967	40.544	0.166	0.166	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.014	-0.002	42.518	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.851	0.918	43.279	0.137	0.137	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.007	41.997	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.902	-0.952	45.288	-0.137	-0.137	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.036	-0.018	41.744	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.004	-0.011	40.279	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.024	-0.023	33.960	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.003	0.003	36.519	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.917	0.959	31.291	0.266	0.266	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.015	0.025	31.389	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.020	0.004	27.930	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	LYS	1	1.005	0.988	28.324	0.288	0.288	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.056	-0.038	28.360	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.796	0.868	25.489	0.375	0.375	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.030	0.035	30.009	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.005	-0.002	27.509	0.015	0.015	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.840	0.905	30.255	0.219	0.219	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.016	-0.008	25.242	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.065	0.039	26.998	0.031	0.031	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.008	-0.013	26.521	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.024	0.016	23.623	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.018	0.004	20.982	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.042	-0.039	17.541	0.037	0.037	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.013	0.001	20.680	0.024	0.024	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.036	0.017	18.767	-0.054	-0.054	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.018	20.943	0.061	0.061	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.005	0.003	23.267	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.039	0.042	25.349	0.039	0.039	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.045	-0.007	27.573	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.039	0.011	29.588	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.005	0.008	33.786	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.029	0.014	34.824	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.043	-0.020	31.369	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.032	-0.043	27.114	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.057	-0.011	27.471	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.019	0.000	23.363	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.008	18.925	0.022	0.022	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.007	-0.008	18.900	-0.060	-0.060	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.016	0.018	15.681	0.085	0.085	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.018	-0.001	18.990	0.025	0.025	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.037	0.025	20.678	-0.030	-0.030	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.029	0.016	22.449	0.034	0.034	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.726	0.817	22.653	0.367	0.367	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.004	-0.003	26.122	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.040	0.005	29.186	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.001	-0.001	30.642	0.011	0.011	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.004	0.010	30.520	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.002	-0.012	26.236	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.922	0.979	24.730	0.363	0.363	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.048	0.029	24.784	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.021	-0.022	25.484	0.019	0.019	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.030	-0.016	27.257	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.070	0.048	30.552	0.016	0.016	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.053	0.023	33.506	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.028	0.013	36.117	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.021	0.015	31.816	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.018	0.010	33.192	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.055	0.011	34.825	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.055	-0.022	29.311	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.003	-0.022	27.981	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.023	25.419	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.040	-0.042	21.433	0.032	0.032	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.037	0.004	20.121	-0.106	-0.106	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.016	19.815	0.056	0.056	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.770	-0.870	19.436	-0.490	-0.490	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.002	-0.005	19.444	0.035	0.035	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.886	-0.939	21.607	-0.411	-0.411	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.065	-0.012	23.592	0.043	0.043	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.008	0.002	24.182	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.014	-0.006	24.712	0.052	0.052	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.048	0.017	25.839	-0.033	-0.033	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.002	0.013	25.986	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.024	0.016	27.964	0.015	0.015	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.028	0.034	29.831	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.025	0.015	31.157	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.010	0.004	32.950	0.020	0.020	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.035	-0.006	35.489	0.016	0.016	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.794	-0.869	33.657	-0.267	-0.267	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.040	-0.010	34.653	0.015	0.015	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.022	-0.009	36.262	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.046	-0.024	33.587	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.033	0.033	32.643	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.057	0.000	29.652	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.044	-0.039	29.619	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.047	0.017	31.636	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.019	-0.004	33.352	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.029	-0.005	34.185	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.713	-0.819	32.446	-0.241	-0.241	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.029	-0.028	31.064	0.009	0.009	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.850	-0.887	34.554	-0.195	-0.195	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.016	0.006	36.962	0.013	0.013	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.023	-0.025	37.513	0.016	0.016	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.057	0.008	36.356	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.047	0.003	30.248	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.071	0.028	34.488	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.108	-0.042	36.118	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.001	0.003	34.426	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.036	-0.014	39.726	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.681	-0.784	41.366	-0.166	-0.166	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.975	0.990	42.857	0.133	0.133	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.014	0.002	44.125	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.036	-0.028	44.558	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.005	-0.010	44.694	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.018	0.024	40.577	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.020	-0.004	38.839	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.006	0.009	33.783	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.009	0.010	35.779	0.010	0.010	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.011	-0.010	34.535	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.775	-0.861	28.106	-0.284	-0.284	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.032	-0.020	28.953	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.008	22.738	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.026	-0.014	21.894	0.024	0.024	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.009	-0.035	21.468	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.034	0.011	20.156	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.005	-0.005	17.822	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.025	0.010	16.546	-0.054	-0.054	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.003	-0.006	16.360	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.018	14.590	0.012	0.012	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.023	0.010	11.769	0.009	0.009	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.000	-0.002	11.568	-0.032	-0.032	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.014	-0.032	12.105	0.081	0.081	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.051	0.028	8.115	0.098	0.098	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.010	7.185	-0.077	-0.077	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.045	-0.010	8.400	0.328	0.328	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.053	-0.024	5.337	0.475	0.475	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.049	-0.034	2.653	-2.889	-1.221	0.842	-1.113	-1.397	-0.011
215	A	215	GLY	0	-0.004	0.007	5.011	0.433	0.472	0.000	-0.003	-0.036	0.000
216	A	216	ASP	-1	-0.856	-0.917	7.562	-0.045	-0.045	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.958	0.948	10.101	-0.823	-0.823	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.040	-0.029	13.416	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.020	0.014	12.887	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.015	0.022	14.595	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.026	-0.015	18.493	0.011	0.011	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.976	0.987	22.075	-0.144	-0.144	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.070	-0.031	24.419	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.056	0.008	24.645	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.054	-0.029	26.058	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.010	-0.028	28.401	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.072	0.024	27.416	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.005	-0.008	29.794	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.847	-0.897	31.540	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.042	-0.022	24.042	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.050	0.005	29.041	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.014	0.010	30.789	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.027	-0.014	28.456	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.003	0.000	27.777	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.025	0.011	28.992	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.894	0.963	32.427	0.066	0.066	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.036	-0.031	28.120	0.009	0.009	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.027	-0.011	28.790	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.015	0.002	21.603	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.839	-0.868	26.387	-0.197	-0.197	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.019	-0.001	27.389	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.008	0.002	23.229	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.023	-0.007	27.104	0.021	0.021	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.011	-0.040	26.947	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.822	-0.892	26.919	-0.197	-0.197	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.016	0.016	23.439	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.025	-0.012	22.401	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.787	-0.885	22.544	-0.109	-0.109	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.053	-0.022	19.962	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.043	-0.023	17.157	-0.040	-0.040	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.029	18.123	0.026	0.026	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.027	-0.028	16.369	0.043	0.043	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.056	0.035	11.729	0.035	0.035	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.054	-0.033	14.466	0.089	0.089	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.019	-0.022	17.135	0.069	0.069	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.041	-0.013	9.130	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.045	-0.041	11.193	0.139	0.139	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.005	0.011	13.708	0.084	0.084	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.025	-0.004	14.726	0.017	0.017	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.058	0.063	18.093	-0.057	-0.057	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.058	0.027	19.889	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.002	-0.007	21.208	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.809	-0.885	21.074	0.101	0.101	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.045	-0.006	14.586	0.011	0.011	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.049	-0.032	19.780	-0.026	-0.026	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.025	0.015	22.774	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.048	-0.049	19.303	0.011	0.011	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.019	-0.004	20.097	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.939	0.981	21.706	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.834	-0.930	23.725	0.015	0.015	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.029	-0.006	18.305	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.028	-0.004	22.840	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.117	-0.049	25.525	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.072	-0.049	25.443	0.007	0.007	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.021	0.033	23.931	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.001	-0.006	17.316	0.029	0.029	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.075	-0.030	20.725	0.025	0.025	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	0.000	21.516	0.026	0.026	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.873	0.958	16.691	-0.110	-0.110	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.028	0.006	13.250	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.040	-0.014	12.211	0.100	0.100	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.001	0.006	6.617	-0.142	-0.142	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.025	-0.003	9.843	-0.160	-0.160	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.017	-0.008	11.968	0.046	0.046	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.030	-0.003	15.107	0.071	0.071	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.042	-0.022	17.984	0.049	0.049	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.016	-0.016	17.641	-0.040	-0.040	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.787	-0.863	14.370	-0.691	-0.691	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.744	-0.832	17.025	-0.421	-0.421	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.789	-0.883	17.662	-0.495	-0.495	0.000	0.000	0.000	0.000
291	A	291	PHE	0	0.006	-0.005	12.073	-0.071	-0.071	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.009	0.032	15.460	0.067	0.067	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.033	-0.009	14.984	-0.106	-0.106	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.010	0.025	14.396	-0.081	-0.081	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.730	-0.827	13.255	-1.171	-1.171	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.008	-0.005	9.478	-0.297	-0.297	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.001	-0.005	9.448	-0.216	-0.216	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.822	0.929	10.065	1.268	1.268	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.043	-0.044	6.525	-0.516	-0.516	0.000	0.000	0.000	0.000
300	A	300	CYS	-1	-0.910	-0.924	5.022	-3.186	-3.186	0.000	0.000	0.000	0.000
301	A	409	HOH	0	-0.012	-0.031	31.429	0.000	0.000	0.000	0.000	0.000	0.000
302	A	424	HOH	0	-0.015	-0.026	28.527	0.003	0.003	0.000	0.000	0.000	0.000
303	A	440	HOH	0	0.018	0.006	20.246	0.011	0.011	0.000	0.000	0.000	0.000
304	A	443	HOH	0	-0.029	-0.030	36.449	0.005	0.005	0.000	0.000	0.000	0.000
305	A	447	HOH	0	0.007	-0.010	20.840	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	453	HOH	0	-0.040	-0.034	34.247	0.000	0.000	0.000	0.000	0.000	0.000
307	A	456	HOH	0	-0.084	-0.062	28.736	0.004	0.004	0.000	0.000	0.000	0.000
308	A	462	HOH	0	-0.007	-0.009	36.747	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	463	HOH	0	-0.017	-0.040	15.986	-0.030	-0.030	0.000	0.000	0.000	0.000
310	A	464	HOH	0	-0.001	-0.011	23.061	0.007	0.007	0.000	0.000	0.000	0.000
311	A	469	HOH	0	-0.055	-0.051	29.086	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	471	HOH	0	-0.019	-0.020	34.725	0.003	0.003	0.000	0.000	0.000	0.000
313	A	472	HOH	0	-0.041	-0.041	23.617	0.012	0.012	0.000	0.000	0.000	0.000
314	A	477	HOH	0	-0.017	-0.038	28.544	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	486	HOH	0	-0.060	-0.046	23.318	0.005	0.005	0.000	0.000	0.000	0.000
316	A	492	HOH	0	-0.036	-0.035	40.530	0.001	0.001	0.000	0.000	0.000	0.000
317	A	495	HOH	0	-0.024	-0.034	32.841	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	502	HOH	0	-0.037	-0.031	28.160	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	506	HOH	0	-0.015	-0.013	15.769	-0.049	-0.049	0.000	0.000	0.000	0.000
320	A	508	HOH	0	-0.017	-0.021	18.370	0.026	0.026	0.000	0.000	0.000	0.000
321	A	511	HOH	0	0.008	0.000	30.066	0.009	0.009	0.000	0.000	0.000	0.000
322	A	519	HOH	0	-0.015	-0.010	38.090	0.001	0.001	0.000	0.000	0.000	0.000
323	A	525	HOH	0	0.009	0.010	32.031	0.002	0.002	0.000	0.000	0.000	0.000
324	A	528	HOH	0	-0.013	-0.015	31.429	0.005	0.005	0.000	0.000	0.000	0.000
325	A	529	HOH	0	-0.011	-0.014	43.034	0.003	0.003	0.000	0.000	0.000	0.000
326	A	531	HOH	0	0.030	0.000	35.747	0.001	0.001	0.000	0.000	0.000	0.000
327	A	537	HOH	0	-0.008	-0.003	35.117	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	541	HOH	0	0.006	-0.004	41.020	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	546	HOH	0	-0.067	-0.054	11.371	-0.079	-0.079	0.000	0.000	0.000	0.000
330	A	549	HOH	0	-0.027	-0.032	31.821	0.000	0.000	0.000	0.000	0.000	0.000
331	A	550	HOH	0	-0.015	-0.013	30.076	0.000	0.000	0.000	0.000	0.000	0.000
332	A	556	HOH	0	-0.003	-0.004	40.162	0.003	0.003	0.000	0.000	0.000	0.000
333	A	567	HOH	0	-0.042	-0.048	33.527	0.001	0.001	0.000	0.000	0.000	0.000
334	A	569	HOH	0	-0.011	-0.026	24.796	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	570	HOH	0	-0.012	-0.019	45.334	0.003	0.003	0.000	0.000	0.000	0.000
336	A	577	HOH	0	0.020	0.011	25.001	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	593	HOH	0	-0.004	-0.007	12.889	-0.047	-0.047	0.000	0.000	0.000	0.000
338	A	598	HOH	0	0.026	0.009	41.314	0.000	0.000	0.000	0.000	0.000	0.000
339	A	613	HOH	0	0.027	0.014	25.973	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	619	HOH	0	0.003	-0.004	19.659	-0.024	-0.024	0.000	0.000	0.000	0.000
341	A	623	HOH	0	-0.015	-0.010	33.765	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	626	HOH	0	0.023	0.011	37.117	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	627	HOH	0	-0.014	-0.017	17.727	0.025	0.025	0.000	0.000	0.000	0.000
344	A	699	HOH	0	-0.050	-0.036	29.419	0.000	0.000	0.000	0.000	0.000	0.000
345	A	716	HOH	0	0.009	0.002	37.316	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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