FMO DATABASE

FMODB ID: KR5Q3

Calculation Name: 6XOA-D-Xray170

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

ligand 3-letter code: EDO

PDB ID: 6XOA

Chain ID: D

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	311
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4290878.426322
FMO2-HF: Nuclear repulsion	4168755.322585
FMO2-HF: Total energy	-122123.103737
FMO2-MP2: Total energy	-122467.814482

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(D:1:SER )

Summations of interaction energy for fragment #1(D: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.
-11.671	-8.296	3.831	-3.23	-3.973	-0.031

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.020

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	D	3	PHE	0	0.018	-0.005	3.790	-2.881	-1.573	-0.005	-0.697	-0.605	0.002
4	D	4	ARG	1	0.940	0.959	6.606	0.877	0.877	0.000	0.000	0.000	0.000
5	D	5	LYS	1	0.964	0.986	9.871	0.212	0.212	0.000	0.000	0.000	0.000
6	D	6	MET	0	-0.013	0.005	8.556	0.039	0.039	0.000	0.000	0.000	0.000
7	D	7	ALA	0	-0.003	0.004	13.388	0.046	0.046	0.000	0.000	0.000	0.000
8	D	8	PHE	0	-0.034	-0.031	15.508	-0.103	-0.103	0.000	0.000	0.000	0.000
9	D	9	PRO	0	0.014	-0.001	16.359	0.041	0.041	0.000	0.000	0.000	0.000
10	D	10	SER	0	0.015	-0.003	18.798	0.017	0.017	0.000	0.000	0.000	0.000
11	D	11	GLY	0	0.024	0.026	22.056	0.033	0.033	0.000	0.000	0.000	0.000
12	D	12	LYS	1	0.839	0.904	23.144	0.384	0.384	0.000	0.000	0.000	0.000
13	D	13	VAL	0	0.017	0.006	25.025	0.021	0.021	0.000	0.000	0.000	0.000
14	D	14	GLU	-1	-0.844	-0.927	23.981	-0.247	-0.247	0.000	0.000	0.000	0.000
15	D	15	GLY	0	-0.089	-0.034	28.107	0.019	0.019	0.000	0.000	0.000	0.000
16	D	16	CYS	0	-0.016	-0.001	30.343	0.010	0.010	0.000	0.000	0.000	0.000
17	D	17	MET	0	-0.030	0.007	30.161	0.007	0.007	0.000	0.000	0.000	0.000
18	D	18	VAL	0	-0.006	0.000	33.047	0.005	0.005	0.000	0.000	0.000	0.000
19	D	19	GLN	0	0.031	0.010	36.668	-0.002	-0.002	0.000	0.000	0.000	0.000
20	D	20	VAL	0	-0.026	-0.012	39.009	0.004	0.004	0.000	0.000	0.000	0.000
21	D	21	THR	0	0.003	-0.010	41.862	0.002	0.002	0.000	0.000	0.000	0.000
22	D	22	CYS	0	-0.043	-0.001	44.890	0.002	0.002	0.000	0.000	0.000	0.000
23	D	23	GLY	0	0.016	0.008	47.886	0.002	0.002	0.000	0.000	0.000	0.000
24	D	24	THR	0	0.016	-0.002	48.707	0.000	0.000	0.000	0.000	0.000	0.000
25	D	25	THR	0	-0.037	0.003	43.637	0.001	0.001	0.000	0.000	0.000	0.000
26	D	26	THR	0	-0.005	-0.015	41.097	-0.001	-0.001	0.000	0.000	0.000	0.000
27	D	27	LEU	0	-0.039	-0.005	38.572	0.000	0.000	0.000	0.000	0.000	0.000
28	D	28	ASN	0	-0.030	-0.021	34.580	-0.002	-0.002	0.000	0.000	0.000	0.000
29	D	29	GLY	0	-0.008	-0.015	36.568	0.004	0.004	0.000	0.000	0.000	0.000
30	D	30	LEU	0	-0.010	-0.004	31.764	-0.006	-0.006	0.000	0.000	0.000	0.000
31	D	31	TRP	0	-0.034	-0.027	35.020	0.006	0.006	0.000	0.000	0.000	0.000
32	D	32	LEU	0	-0.003	-0.004	32.335	-0.011	-0.011	0.000	0.000	0.000	0.000
33	D	33	ASP	-1	-0.813	-0.905	36.375	-0.142	-0.142	0.000	0.000	0.000	0.000
34	D	34	ASP	-1	-0.878	-0.941	39.022	-0.110	-0.110	0.000	0.000	0.000	0.000
35	D	35	VAL	0	-0.046	-0.026	40.563	0.009	0.009	0.000	0.000	0.000	0.000
36	D	36	VAL	0	-0.008	-0.004	38.917	-0.007	-0.007	0.000	0.000	0.000	0.000
37	D	37	TYR	0	0.020	0.005	37.149	0.010	0.010	0.000	0.000	0.000	0.000
38	D	38	CYS	0	0.021	0.012	37.763	-0.004	-0.004	0.000	0.000	0.000	0.000
39	D	39	PRO	0	0.020	0.015	37.629	0.004	0.004	0.000	0.000	0.000	0.000
40	D	40	ARG	1	0.837	0.899	40.283	0.080	0.080	0.000	0.000	0.000	0.000
41	D	41	HIS	0	0.004	-0.001	39.255	0.003	0.003	0.000	0.000	0.000	0.000
42	D	42	VAL	0	-0.019	-0.010	42.917	0.003	0.003	0.000	0.000	0.000	0.000
43	D	43	ILE	0	-0.049	-0.035	44.657	0.003	0.003	0.000	0.000	0.000	0.000
44	D	44	CYS	0	-0.039	-0.005	47.383	0.003	0.003	0.000	0.000	0.000	0.000
45	D	45	THR	0	-0.004	-0.007	48.376	-0.001	-0.001	0.000	0.000	0.000	0.000
46	D	46	SER	0	0.019	-0.009	48.568	-0.003	-0.003	0.000	0.000	0.000	0.000
47	D	47	GLU	-1	-0.915	-0.962	49.682	-0.034	-0.034	0.000	0.000	0.000	0.000
48	D	48	ASP	-1	-0.881	-0.926	51.027	-0.048	-0.048	0.000	0.000	0.000	0.000
49	D	49	MET	0	-0.044	-0.024	43.849	-0.002	-0.002	0.000	0.000	0.000	0.000
50	D	50	LEU	0	0.010	0.024	47.649	-0.001	-0.001	0.000	0.000	0.000	0.000
51	D	51	ASN	0	-0.045	-0.047	49.606	-0.003	-0.003	0.000	0.000	0.000	0.000
52	D	52	PRO	0	0.029	0.044	48.335	0.002	0.002	0.000	0.000	0.000	0.000
53	D	53	ASN	0	0.044	0.016	50.961	-0.003	-0.003	0.000	0.000	0.000	0.000
54	D	54	TYR	0	0.044	-0.017	45.497	0.000	0.000	0.000	0.000	0.000	0.000
55	D	55	GLU	-1	-0.936	-0.970	50.752	-0.061	-0.061	0.000	0.000	0.000	0.000
56	D	56	ASP	-1	-0.893	-0.948	53.095	-0.046	-0.046	0.000	0.000	0.000	0.000
57	D	57	LEU	0	0.002	-0.007	52.286	0.001	0.001	0.000	0.000	0.000	0.000
58	D	58	LEU	0	-0.051	-0.033	49.649	-0.001	-0.001	0.000	0.000	0.000	0.000
59	D	59	ILE	0	-0.016	0.005	52.837	-0.001	-0.001	0.000	0.000	0.000	0.000
60	D	60	ARG	1	0.891	0.952	56.252	0.046	0.046	0.000	0.000	0.000	0.000
61	D	61	LYS	1	0.887	0.970	51.771	0.058	0.058	0.000	0.000	0.000	0.000
62	D	62	SER	0	-0.005	-0.026	54.665	-0.001	-0.001	0.000	0.000	0.000	0.000
63	D	63	ASN	0	0.032	0.008	51.633	-0.003	-0.003	0.000	0.000	0.000	0.000
64	D	64	HIS	0	0.059	0.023	51.147	-0.003	-0.003	0.000	0.000	0.000	0.000
65	D	65	ASN	0	-0.045	0.004	52.149	0.001	0.001	0.000	0.000	0.000	0.000
66	D	66	PHE	0	0.006	0.009	46.703	0.000	0.000	0.000	0.000	0.000	0.000
67	D	67	LEU	0	-0.014	-0.005	46.784	0.000	0.000	0.000	0.000	0.000	0.000
68	D	68	VAL	0	0.045	0.016	41.305	-0.002	-0.002	0.000	0.000	0.000	0.000
69	D	69	GLN	0	-0.015	-0.008	41.194	0.001	0.001	0.000	0.000	0.000	0.000
70	D	70	ALA	0	0.052	0.034	37.718	-0.006	-0.006	0.000	0.000	0.000	0.000
71	D	71	GLY	0	0.031	0.012	36.744	0.000	0.000	0.000	0.000	0.000	0.000
72	D	72	ASN	0	-0.013	-0.021	37.534	0.006	0.006	0.000	0.000	0.000	0.000
73	D	73	VAL	0	-0.055	0.000	40.663	0.006	0.006	0.000	0.000	0.000	0.000
74	D	74	GLN	0	0.004	-0.012	42.528	-0.002	-0.002	0.000	0.000	0.000	0.000
75	D	75	LEU	0	0.006	0.013	40.223	-0.001	-0.001	0.000	0.000	0.000	0.000
76	D	76	ARG	1	0.918	0.959	44.800	0.075	0.075	0.000	0.000	0.000	0.000
77	D	77	VAL	0	0.023	0.022	46.217	-0.003	-0.003	0.000	0.000	0.000	0.000
78	D	78	ILE	0	-0.036	-0.027	48.429	0.005	0.005	0.000	0.000	0.000	0.000
79	D	79	GLY	0	-0.010	-0.016	49.461	0.002	0.002	0.000	0.000	0.000	0.000
80	D	80	HIS	1	0.875	0.936	47.965	0.067	0.067	0.000	0.000	0.000	0.000
81	D	81	SER	0	-0.024	0.001	47.369	0.003	0.003	0.000	0.000	0.000	0.000
82	D	82	MET	0	0.036	0.025	46.168	-0.003	-0.003	0.000	0.000	0.000	0.000
83	D	83	GLN	0	0.007	0.008	42.014	0.000	0.000	0.000	0.000	0.000	0.000
84	D	84	ASN	0	-0.025	-0.008	41.970	0.000	0.000	0.000	0.000	0.000	0.000
85	D	85	CYS	0	0.011	0.009	40.616	0.006	0.006	0.000	0.000	0.000	0.000
86	D	86	VAL	0	0.001	0.000	38.075	-0.001	-0.001	0.000	0.000	0.000	0.000
87	D	87	LEU	0	-0.033	-0.031	41.398	0.005	0.005	0.000	0.000	0.000	0.000
88	D	88	LYS	1	0.949	0.988	41.865	0.098	0.098	0.000	0.000	0.000	0.000
89	D	89	LEU	0	-0.015	-0.019	43.197	0.007	0.007	0.000	0.000	0.000	0.000
90	D	90	LYS	1	0.928	0.978	43.879	0.090	0.090	0.000	0.000	0.000	0.000
91	D	91	VAL	0	0.000	-0.005	42.367	0.005	0.005	0.000	0.000	0.000	0.000
92	D	92	ASP	-1	-0.858	-0.950	45.653	-0.089	-0.089	0.000	0.000	0.000	0.000
93	D	93	THR	0	-0.028	-0.005	42.057	0.001	0.001	0.000	0.000	0.000	0.000
94	D	94	ALA	0	0.009	0.000	40.712	-0.003	-0.003	0.000	0.000	0.000	0.000
95	D	95	ASN	0	0.000	-0.015	33.876	0.003	0.003	0.000	0.000	0.000	0.000
96	D	96	PRO	0	-0.004	0.013	36.611	-0.007	-0.007	0.000	0.000	0.000	0.000
97	D	97	LYS	1	0.894	0.948	31.490	0.168	0.168	0.000	0.000	0.000	0.000
98	D	98	THR	0	0.016	-0.001	31.738	-0.012	-0.012	0.000	0.000	0.000	0.000
99	D	99	PRO	0	-0.022	0.001	28.589	-0.002	-0.002	0.000	0.000	0.000	0.000
100	D	100	LYS	1	0.958	0.973	29.219	0.253	0.253	0.000	0.000	0.000	0.000
101	D	101	TYR	0	-0.049	0.004	29.160	-0.021	-0.021	0.000	0.000	0.000	0.000
102	D	102	LYS	1	0.960	0.956	29.291	0.240	0.240	0.000	0.000	0.000	0.000
103	D	103	PHE	0	-0.014	0.010	30.551	-0.011	-0.011	0.000	0.000	0.000	0.000
104	D	104	VAL	0	0.010	0.003	27.715	0.004	0.004	0.000	0.000	0.000	0.000
105	D	105	ARG	1	0.899	0.949	31.164	0.134	0.134	0.000	0.000	0.000	0.000
106	D	106	ILE	0	-0.050	-0.017	25.745	-0.005	-0.005	0.000	0.000	0.000	0.000
107	D	107	GLN	0	0.053	0.008	27.663	0.019	0.019	0.000	0.000	0.000	0.000
108	D	108	PRO	0	0.002	-0.009	27.010	-0.016	-0.016	0.000	0.000	0.000	0.000
109	D	109	GLY	0	0.033	0.019	24.125	0.003	0.003	0.000	0.000	0.000	0.000
110	D	110	GLN	0	-0.035	-0.009	22.209	-0.040	-0.040	0.000	0.000	0.000	0.000
111	D	111	THR	0	-0.090	-0.101	17.884	0.024	0.024	0.000	0.000	0.000	0.000
112	D	112	PHE	0	0.017	0.004	21.070	-0.004	-0.004	0.000	0.000	0.000	0.000
113	D	113	SER	0	0.000	0.016	19.200	-0.013	-0.013	0.000	0.000	0.000	0.000
114	D	114	VAL	0	0.012	0.003	21.501	0.024	0.024	0.000	0.000	0.000	0.000
115	D	115	LEU	0	0.016	0.007	23.689	-0.015	-0.015	0.000	0.000	0.000	0.000
116	D	116	ALA	0	0.013	0.013	25.803	0.018	0.018	0.000	0.000	0.000	0.000
117	D	117	CYS	0	-0.037	0.002	28.097	-0.006	-0.006	0.000	0.000	0.000	0.000
118	D	118	TYR	0	0.046	0.013	30.200	0.012	0.012	0.000	0.000	0.000	0.000
119	D	119	ASN	0	-0.015	0.000	34.128	0.001	0.001	0.000	0.000	0.000	0.000
120	D	120	GLY	0	0.025	0.017	35.144	0.001	0.001	0.000	0.000	0.000	0.000
121	D	121	SER	0	-0.060	-0.015	32.126	-0.012	-0.012	0.000	0.000	0.000	0.000
122	D	122	PRO	0	0.025	-0.016	27.510	0.003	0.003	0.000	0.000	0.000	0.000
123	D	123	SER	0	-0.050	-0.016	27.781	0.005	0.005	0.000	0.000	0.000	0.000
124	D	124	GLY	0	0.022	0.002	23.770	0.001	0.001	0.000	0.000	0.000	0.000
125	D	125	VAL	0	-0.017	-0.007	19.377	0.002	0.002	0.000	0.000	0.000	0.000
126	D	126	TYR	0	0.001	0.002	19.434	-0.009	-0.009	0.000	0.000	0.000	0.000
127	D	127	GLN	0	0.053	0.032	16.779	0.003	0.003	0.000	0.000	0.000	0.000
128	D	128	CYS	0	-0.049	-0.016	19.326	0.036	0.036	0.000	0.000	0.000	0.000
129	D	129	ALA	0	0.055	0.023	21.011	-0.022	-0.022	0.000	0.000	0.000	0.000
130	D	130	MET	0	-0.071	-0.008	22.785	0.024	0.024	0.000	0.000	0.000	0.000
131	D	131	ARG	1	0.735	0.833	22.890	0.122	0.122	0.000	0.000	0.000	0.000
132	D	132	PRO	0	0.060	0.031	26.629	-0.002	-0.002	0.000	0.000	0.000	0.000
133	D	133	ASN	0	-0.072	-0.015	29.701	-0.005	-0.005	0.000	0.000	0.000	0.000
134	D	134	PHE	0	-0.029	-0.028	31.143	0.004	0.004	0.000	0.000	0.000	0.000
135	D	135	THR	0	-0.017	0.006	30.579	0.004	0.004	0.000	0.000	0.000	0.000
136	D	136	ILE	0	0.029	0.018	26.514	-0.012	-0.012	0.000	0.000	0.000	0.000
137	D	137	LYS	1	0.993	0.985	24.504	0.097	0.097	0.000	0.000	0.000	0.000
138	D	138	GLY	0	0.009	0.021	24.993	-0.017	-0.017	0.000	0.000	0.000	0.000
139	D	139	SER	0	-0.049	-0.028	26.393	0.020	0.020	0.000	0.000	0.000	0.000
140	D	140	PHE	0	-0.015	-0.017	28.124	-0.014	-0.014	0.000	0.000	0.000	0.000
141	D	141	LEU	0	0.066	0.042	31.314	0.012	0.012	0.000	0.000	0.000	0.000
142	D	142	ASN	0	0.011	0.001	34.232	-0.008	-0.008	0.000	0.000	0.000	0.000
143	D	143	GLY	0	0.047	0.021	36.894	0.000	0.000	0.000	0.000	0.000	0.000
144	D	144	SER	0	-0.001	0.001	32.365	-0.007	-0.007	0.000	0.000	0.000	0.000
145	D	145	SER	0	-0.035	-0.002	33.675	-0.008	-0.008	0.000	0.000	0.000	0.000
146	D	146	GLY	0	0.043	0.007	35.208	0.003	0.003	0.000	0.000	0.000	0.000
147	D	147	SER	0	-0.040	-0.010	29.618	-0.009	-0.009	0.000	0.000	0.000	0.000
148	D	148	VAL	0	0.007	0.012	28.350	0.004	0.004	0.000	0.000	0.000	0.000
149	D	149	GLY	0	-0.014	-0.015	26.032	-0.012	-0.012	0.000	0.000	0.000	0.000
150	D	150	PHE	0	-0.028	-0.025	22.054	0.013	0.013	0.000	0.000	0.000	0.000
151	D	151	ASN	0	0.019	-0.002	20.860	-0.064	-0.064	0.000	0.000	0.000	0.000
152	D	152	ILE	0	-0.035	-0.007	20.415	0.032	0.032	0.000	0.000	0.000	0.000
153	D	153	ASP	-1	-0.884	-0.943	20.654	-0.418	-0.418	0.000	0.000	0.000	0.000
154	D	154	TYR	0	-0.024	-0.016	20.961	0.035	0.035	0.000	0.000	0.000	0.000
155	D	155	ASP	-1	-0.815	-0.919	22.059	-0.306	-0.306	0.000	0.000	0.000	0.000
156	D	156	CYS	0	-0.097	-0.055	25.078	0.035	0.035	0.000	0.000	0.000	0.000
157	D	157	VAL	0	-0.013	-0.003	25.155	-0.026	-0.026	0.000	0.000	0.000	0.000
158	D	158	SER	0	0.014	-0.005	25.670	0.035	0.035	0.000	0.000	0.000	0.000
159	D	159	PHE	0	-0.008	-0.011	26.656	-0.011	-0.011	0.000	0.000	0.000	0.000
160	D	160	CYS	0	0.035	0.019	26.706	0.003	0.003	0.000	0.000	0.000	0.000
161	D	161	TYR	0	-0.020	0.033	28.360	0.016	0.016	0.000	0.000	0.000	0.000
162	D	162	MET	0	0.033	0.031	30.239	-0.003	-0.003	0.000	0.000	0.000	0.000
163	D	163	HIS	0	-0.015	-0.023	31.441	0.003	0.003	0.000	0.000	0.000	0.000
164	D	164	HIS	1	0.808	0.913	33.235	0.114	0.114	0.000	0.000	0.000	0.000
165	D	165	MET	0	0.038	0.027	36.246	0.004	0.004	0.000	0.000	0.000	0.000
166	D	166	GLU	-1	-0.859	-0.923	34.020	-0.078	-0.078	0.000	0.000	0.000	0.000
167	D	167	LEU	0	-0.038	-0.010	35.237	0.006	0.006	0.000	0.000	0.000	0.000
168	D	168	PRO	0	0.034	0.007	36.657	0.001	0.001	0.000	0.000	0.000	0.000
169	D	169	THR	0	-0.075	-0.033	34.363	0.003	0.003	0.000	0.000	0.000	0.000
170	D	170	GLY	0	0.037	0.023	33.143	0.005	0.005	0.000	0.000	0.000	0.000
171	D	171	VAL	0	-0.053	-0.003	30.040	-0.007	-0.007	0.000	0.000	0.000	0.000
172	D	172	HIS	0	-0.018	-0.025	30.337	-0.003	-0.003	0.000	0.000	0.000	0.000
173	D	173	ALA	0	0.052	0.020	31.894	-0.005	-0.005	0.000	0.000	0.000	0.000
174	D	174	GLY	0	0.012	-0.015	33.623	0.002	0.002	0.000	0.000	0.000	0.000
175	D	175	THR	0	-0.055	-0.044	34.415	0.004	0.004	0.000	0.000	0.000	0.000
176	D	176	ASP	-1	-0.765	-0.887	32.903	-0.146	-0.146	0.000	0.000	0.000	0.000
177	D	177	LEU	0	-0.030	-0.014	31.902	0.008	0.008	0.000	0.000	0.000	0.000
178	D	178	GLU	-1	-0.921	-0.940	35.212	-0.126	-0.126	0.000	0.000	0.000	0.000
179	D	179	GLY	0	-0.040	-0.020	37.629	0.009	0.009	0.000	0.000	0.000	0.000
180	D	180	ASN	0	0.022	0.001	38.104	0.012	0.012	0.000	0.000	0.000	0.000
181	D	181	PHE	0	0.039	-0.003	36.819	-0.008	-0.008	0.000	0.000	0.000	0.000
182	D	182	TYR	0	-0.065	-0.048	30.674	-0.001	-0.001	0.000	0.000	0.000	0.000
183	D	183	GLY	0	0.038	0.016	34.697	0.004	0.004	0.000	0.000	0.000	0.000
184	D	184	PRO	0	-0.044	-0.024	36.537	0.000	0.000	0.000	0.000	0.000	0.000
185	D	185	PHE	0	-0.027	-0.004	34.998	0.006	0.006	0.000	0.000	0.000	0.000
186	D	186	VAL	0	-0.013	-0.021	40.061	-0.001	-0.001	0.000	0.000	0.000	0.000
187	D	187	ASP	-1	-0.772	-0.877	41.511	-0.077	-0.077	0.000	0.000	0.000	0.000
188	D	188	ARG	1	0.889	0.951	42.633	0.060	0.060	0.000	0.000	0.000	0.000
189	D	189	GLN	0	-0.008	0.000	43.638	0.002	0.002	0.000	0.000	0.000	0.000
190	D	190	THR	0	0.035	0.006	44.601	0.004	0.004	0.000	0.000	0.000	0.000
191	D	191	ALA	0	-0.005	0.008	44.135	-0.002	-0.002	0.000	0.000	0.000	0.000
192	D	192	GLN	0	-0.010	0.002	40.711	-0.002	-0.002	0.000	0.000	0.000	0.000
193	D	193	ALA	0	0.024	0.006	39.468	0.000	0.000	0.000	0.000	0.000	0.000
194	D	194	ALA	0	0.009	0.004	34.614	-0.003	-0.003	0.000	0.000	0.000	0.000
195	D	195	GLY	0	0.003	0.006	36.491	0.006	0.006	0.000	0.000	0.000	0.000
196	D	196	THR	0	0.001	-0.006	34.740	-0.001	-0.001	0.000	0.000	0.000	0.000
197	D	197	ASP	-1	-0.816	-0.909	28.296	-0.094	-0.094	0.000	0.000	0.000	0.000
198	D	198	THR	0	-0.027	-0.007	29.299	0.007	0.007	0.000	0.000	0.000	0.000
199	D	199	THR	0	-0.012	0.000	23.131	-0.009	-0.009	0.000	0.000	0.000	0.000
200	D	200	ILE	0	-0.022	-0.002	22.304	0.000	0.000	0.000	0.000	0.000	0.000
201	D	201	THR	0	0.034	-0.015	21.985	-0.007	-0.007	0.000	0.000	0.000	0.000
202	D	202	VAL	0	0.014	0.007	20.287	-0.004	-0.004	0.000	0.000	0.000	0.000
203	D	203	ASN	0	-0.011	-0.023	18.156	-0.044	-0.044	0.000	0.000	0.000	0.000
204	D	204	VAL	0	0.012	0.026	16.922	-0.024	-0.024	0.000	0.000	0.000	0.000
205	D	205	LEU	0	-0.017	-0.012	16.507	0.005	0.005	0.000	0.000	0.000	0.000
206	D	206	ALA	0	0.015	0.016	14.730	-0.014	-0.014	0.000	0.000	0.000	0.000
207	D	207	TRP	0	0.006	0.007	11.915	-0.077	-0.077	0.000	0.000	0.000	0.000
208	D	208	LEU	0	0.016	0.005	11.687	0.025	0.025	0.000	0.000	0.000	0.000
209	D	209	TYR	0	-0.016	-0.033	11.816	0.054	0.054	0.000	0.000	0.000	0.000
210	D	210	ALA	0	0.015	0.010	8.427	-0.068	-0.068	0.000	0.000	0.000	0.000
211	D	211	ALA	0	-0.006	-0.008	7.044	-0.075	-0.075	0.000	0.000	0.000	0.000
212	D	212	VAL	0	-0.041	-0.010	7.638	0.264	0.264	0.000	0.000	0.000	0.000
213	D	213	ILE	0	-0.042	-0.020	5.025	0.143	0.143	0.000	0.000	0.000	0.000
214	D	214	ASN	0	-0.037	-0.015	2.559	-4.038	-1.964	1.240	-1.327	-1.987	-0.017
215	D	215	GLY	0	-0.011	0.001	4.054	1.385	1.390	0.000	-0.002	-0.001	0.000
216	D	216	ASP	-1	-0.872	-0.948	6.847	0.882	0.882	0.000	0.000	0.000	0.000
217	D	217	ARG	1	0.965	0.960	9.091	-0.513	-0.513	0.000	0.000	0.000	0.000
218	D	218	TRP	0	-0.064	-0.032	12.266	-0.087	-0.087	0.000	0.000	0.000	0.000
219	D	219	PHE	0	0.018	0.006	12.141	-0.042	-0.042	0.000	0.000	0.000	0.000
220	D	220	LEU	0	-0.016	0.010	13.865	-0.044	-0.044	0.000	0.000	0.000	0.000
221	D	221	ASN	0	-0.007	-0.002	17.514	0.017	0.017	0.000	0.000	0.000	0.000
222	D	222	ARG	1	0.946	0.966	21.211	-0.126	-0.126	0.000	0.000	0.000	0.000
223	D	223	PHE	0	-0.064	-0.026	24.006	-0.008	-0.008	0.000	0.000	0.000	0.000
224	D	224	THR	0	0.067	0.030	24.378	-0.007	-0.007	0.000	0.000	0.000	0.000
225	D	225	THR	0	-0.011	-0.004	26.476	0.007	0.007	0.000	0.000	0.000	0.000
226	D	226	THR	0	0.035	-0.001	27.708	-0.011	-0.011	0.000	0.000	0.000	0.000
227	D	227	LEU	0	0.100	0.048	28.171	0.004	0.004	0.000	0.000	0.000	0.000
228	D	228	ASN	0	0.003	0.001	29.813	0.001	0.001	0.000	0.000	0.000	0.000
229	D	229	ASP	-1	-0.930	-0.970	31.162	0.004	0.004	0.000	0.000	0.000	0.000
230	D	230	PHE	0	0.033	0.025	23.965	0.005	0.005	0.000	0.000	0.000	0.000
231	D	231	ASN	0	0.011	-0.017	28.945	-0.001	-0.001	0.000	0.000	0.000	0.000
232	D	232	LEU	0	-0.044	-0.012	30.531	0.002	0.002	0.000	0.000	0.000	0.000
233	D	233	VAL	0	-0.025	-0.012	28.600	0.005	0.005	0.000	0.000	0.000	0.000
234	D	234	ALA	0	0.006	0.009	27.586	0.005	0.005	0.000	0.000	0.000	0.000
235	D	235	MET	0	0.034	0.011	28.924	-0.002	-0.002	0.000	0.000	0.000	0.000
236	D	236	LYS	1	0.921	0.963	32.028	-0.022	-0.022	0.000	0.000	0.000	0.000
237	D	237	TYR	0	-0.032	-0.014	27.973	0.005	0.005	0.000	0.000	0.000	0.000
238	D	238	ASN	0	-0.031	-0.004	28.577	-0.006	-0.006	0.000	0.000	0.000	0.000
239	D	239	TYR	0	0.008	-0.014	21.909	-0.003	-0.003	0.000	0.000	0.000	0.000
240	D	240	GLU	-1	-0.890	-0.931	27.138	-0.084	-0.084	0.000	0.000	0.000	0.000
241	D	241	PRO	0	-0.030	-0.011	27.960	0.001	0.001	0.000	0.000	0.000	0.000
242	D	242	LEU	0	-0.006	-0.002	23.531	-0.013	-0.013	0.000	0.000	0.000	0.000
243	D	243	THR	0	0.005	-0.008	27.463	0.007	0.007	0.000	0.000	0.000	0.000
244	D	244	GLN	0	0.024	-0.014	27.170	0.006	0.006	0.000	0.000	0.000	0.000
245	D	245	ASP	-1	-0.852	-0.925	27.212	-0.149	-0.149	0.000	0.000	0.000	0.000
246	D	246	HIS	0	-0.008	-0.008	23.497	-0.015	-0.015	0.000	0.000	0.000	0.000
247	D	247	VAL	0	-0.025	-0.017	22.443	-0.021	-0.021	0.000	0.000	0.000	0.000
248	D	248	ASP	-1	-0.839	-0.917	22.458	-0.180	-0.180	0.000	0.000	0.000	0.000
249	D	249	ILE	0	-0.058	-0.026	19.823	-0.030	-0.030	0.000	0.000	0.000	0.000
250	D	250	LEU	0	-0.048	-0.026	17.412	-0.051	-0.051	0.000	0.000	0.000	0.000
251	D	251	GLY	0	0.036	0.027	17.855	-0.012	-0.012	0.000	0.000	0.000	0.000
252	D	252	PRO	0	-0.018	-0.015	15.898	-0.007	-0.007	0.000	0.000	0.000	0.000
253	D	253	LEU	0	0.007	0.004	11.496	-0.045	-0.045	0.000	0.000	0.000	0.000
254	D	254	SER	0	-0.041	-0.022	14.291	0.022	0.022	0.000	0.000	0.000	0.000
255	D	255	ALA	0	-0.010	-0.009	17.008	0.032	0.032	0.000	0.000	0.000	0.000
256	D	256	GLN	0	-0.018	0.002	9.354	0.117	0.117	0.000	0.000	0.000	0.000
257	D	257	THR	0	-0.064	-0.053	11.129	0.055	0.055	0.000	0.000	0.000	0.000
258	D	258	GLY	0	0.001	0.015	13.513	0.074	0.074	0.000	0.000	0.000	0.000
259	D	259	ILE	0	-0.033	-0.004	14.937	0.049	0.049	0.000	0.000	0.000	0.000
260	D	260	ALA	0	0.070	0.059	17.443	-0.043	-0.043	0.000	0.000	0.000	0.000
261	D	261	VAL	0	0.064	0.031	19.801	0.016	0.016	0.000	0.000	0.000	0.000
262	D	262	LEU	0	0.013	-0.011	21.086	0.013	0.013	0.000	0.000	0.000	0.000
263	D	263	ASP	-1	-0.855	-0.921	20.787	0.007	0.007	0.000	0.000	0.000	0.000
264	D	264	MET	0	-0.035	-0.008	14.345	0.044	0.044	0.000	0.000	0.000	0.000
265	D	265	CYS	0	-0.064	-0.031	19.333	0.007	0.007	0.000	0.000	0.000	0.000
266	D	266	ALA	0	0.033	0.031	22.539	0.013	0.013	0.000	0.000	0.000	0.000
267	D	267	SER	0	-0.012	-0.013	18.559	0.026	0.026	0.000	0.000	0.000	0.000
268	D	268	LEU	0	0.001	-0.007	19.935	0.018	0.018	0.000	0.000	0.000	0.000
269	D	269	LYS	1	0.895	0.952	21.059	-0.014	-0.014	0.000	0.000	0.000	0.000
270	D	270	GLU	-1	-0.933	-0.976	22.772	0.084	0.084	0.000	0.000	0.000	0.000
271	D	271	LEU	0	-0.038	-0.010	17.643	0.015	0.015	0.000	0.000	0.000	0.000
272	D	272	LEU	0	-0.029	-0.006	22.261	0.006	0.006	0.000	0.000	0.000	0.000
273	D	273	GLN	0	-0.065	-0.011	24.994	-0.004	-0.004	0.000	0.000	0.000	0.000
274	D	274	ASN	0	-0.028	-0.019	24.783	-0.007	-0.007	0.000	0.000	0.000	0.000
275	D	275	GLY	0	0.001	0.013	23.779	0.011	0.011	0.000	0.000	0.000	0.000
276	D	276	MET	0	-0.025	-0.019	16.356	0.002	0.002	0.000	0.000	0.000	0.000
277	D	277	ASN	0	-0.024	-0.015	20.318	0.025	0.025	0.000	0.000	0.000	0.000
278	D	278	GLY	0	0.008	0.008	21.864	0.018	0.018	0.000	0.000	0.000	0.000
279	D	279	ARG	1	0.889	0.959	15.532	-0.438	-0.438	0.000	0.000	0.000	0.000
280	D	280	THR	0	-0.030	-0.024	14.206	-0.007	-0.007	0.000	0.000	0.000	0.000
281	D	281	ILE	0	0.014	0.015	11.725	0.082	0.082	0.000	0.000	0.000	0.000
282	D	282	LEU	0	-0.036	-0.013	6.739	-0.083	-0.083	0.000	0.000	0.000	0.000
283	D	283	GLY	0	-0.025	-0.002	9.791	-0.107	-0.107	0.000	0.000	0.000	0.000
284	D	284	SER	0	-0.016	-0.002	12.274	-0.070	-0.070	0.000	0.000	0.000	0.000
285	D	285	ALA	0	0.027	-0.002	15.223	0.037	0.037	0.000	0.000	0.000	0.000
286	D	286	LEU	0	-0.029	-0.011	18.153	-0.012	-0.012	0.000	0.000	0.000	0.000
287	D	287	LEU	0	0.014	-0.002	17.354	0.007	0.007	0.000	0.000	0.000	0.000
288	D	288	GLU	-1	-0.892	-0.938	14.936	-0.090	-0.090	0.000	0.000	0.000	0.000
289	D	289	ASP	-1	-0.741	-0.866	17.564	-0.145	-0.145	0.000	0.000	0.000	0.000
290	D	290	GLU	-1	-0.889	-0.953	18.116	-0.211	-0.211	0.000	0.000	0.000	0.000
291	D	291	PHE	0	-0.025	-0.023	12.383	-0.066	-0.066	0.000	0.000	0.000	0.000
292	D	292	THR	0	0.067	0.047	15.768	0.011	0.011	0.000	0.000	0.000	0.000
293	D	293	PRO	0	0.048	-0.002	15.220	-0.074	-0.074	0.000	0.000	0.000	0.000
294	D	294	PHE	0	0.041	0.017	14.634	-0.086	-0.086	0.000	0.000	0.000	0.000
295	D	295	ASP	-1	-0.767	-0.844	13.933	-0.653	-0.653	0.000	0.000	0.000	0.000
296	D	296	VAL	0	-0.024	-0.011	9.436	-0.192	-0.192	0.000	0.000	0.000	0.000
297	D	297	VAL	0	0.031	0.022	9.680	-0.257	-0.257	0.000	0.000	0.000	0.000
298	D	298	ARG	1	0.881	0.994	10.961	0.610	0.610	0.000	0.000	0.000	0.000
299	D	299	GLN	0	0.019	0.009	6.800	-0.333	-0.333	0.000	0.000	0.000	0.000
300	D	300	CYS	0	-0.054	-0.028	5.764	-0.627	-0.627	0.000	0.000	0.000	0.000
301	D	301	SER	0	-0.072	-0.068	6.781	-0.125	-0.125	0.000	0.000	0.000	0.000
302	D	302	GLY	0	-0.001	0.013	9.281	0.038	0.038	0.000	0.000	0.000	0.000
303	D	303	VAL	0	-0.036	-0.012	10.097	0.221	0.221	0.000	0.000	0.000	0.000
304	D	304	THR	0	-0.047	-0.020	13.395	-0.010	-0.010	0.000	0.000	0.000	0.000
305	D	305	PHE	0	-0.047	-0.040	15.517	0.049	0.049	0.000	0.000	0.000	0.000
306	D	306	GLN	-1	-0.835	-0.894	18.964	-0.357	-0.357	0.000	0.000	0.000	0.000
307	D	501	HOH	0	0.046	0.034	35.461	-0.003	-0.003	0.000	0.000	0.000	0.000
308	D	502	HOH	0	0.012	-0.012	30.595	0.004	0.004	0.000	0.000	0.000	0.000
309	D	503	HOH	0	0.003	-0.019	37.918	-0.001	-0.001	0.000	0.000	0.000	0.000
310	D	504	HOH	0	0.018	0.009	2.171	-4.855	-4.867	2.596	-1.204	-1.380	-0.016
311	D	505	HOH	0	-0.020	-0.009	49.855	0.001	0.001	0.000	0.000	0.000	0.000

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