FMO DATABASE

FMODB ID: 7J1JK

Calculation Name: 7KOL-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-[(e)-(hydroxyimino)methyl]-2-methyl-n-[(1r)-1-(naphthalen-1-yl)ethyl]benzamide

ligand 3-letter code: Y96

PDB ID: 7KOL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-01-18

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein 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	329
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4531257.585276
FMO2-HF: Nuclear repulsion	4404090.97154
FMO2-HF: Total energy	-127166.613735
FMO2-MP2: Total energy	-127527.171025

3D Structure

Snapshot

Ligand structure

MES

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.
-184.061	-176.749	59.117	-25.139	-41.289	0.066

Interactive mode: IFIE and PIEDA for fragment #329(A:510:MES )

Summations of interaction energy for fragment #329(A:510:MES )

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.
-184.061	-176.749	59.117	-25.139	-41.289	-0.066

Interaction energy analysis for fragmet #329(A:510:MES )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.066 / q_NPA : -0.024

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	7	VAL	1	0.774	0.883	36.209	-0.815	-0.815	0.000	0.000	0.000	0.000
2	A	8	PHE	0	0.075	0.044	35.288	-0.060	-0.060	0.000	0.000	0.000	0.000
3	A	9	THR	0	0.001	0.015	34.816	0.056	0.056	0.000	0.000	0.000	0.000
4	A	10	THR	0	0.026	0.005	31.403	-0.016	-0.016	0.000	0.000	0.000	0.000
5	A	11	VAL	0	0.054	0.018	32.025	0.028	0.028	0.000	0.000	0.000	0.000
6	A	12	ASP	-1	-0.753	-0.864	30.182	0.906	0.906	0.000	0.000	0.000	0.000
7	A	13	ASN	0	-0.101	-0.052	27.963	0.050	0.050	0.000	0.000	0.000	0.000
8	A	14	ILE	0	-0.051	-0.018	30.547	0.041	0.041	0.000	0.000	0.000	0.000
9	A	15	ASN	0	-0.006	-0.001	33.274	-0.057	-0.057	0.000	0.000	0.000	0.000
10	A	16	LEU	0	-0.049	-0.019	33.096	0.023	0.023	0.000	0.000	0.000	0.000
11	A	17	HIS	0	-0.007	-0.009	36.942	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	18	THR	0	-0.044	-0.029	39.207	0.033	0.033	0.000	0.000	0.000	0.000
13	A	19	GLN	0	0.024	0.021	39.977	-0.060	-0.060	0.000	0.000	0.000	0.000
14	A	20	VAL	0	-0.035	-0.014	41.275	0.044	0.044	0.000	0.000	0.000	0.000
15	A	21	VAL	0	-0.008	0.003	39.415	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	22	ASP	-1	-0.777	-0.863	42.803	0.532	0.532	0.000	0.000	0.000	0.000
17	A	23	MET	0	-0.010	-0.020	39.935	0.017	0.017	0.000	0.000	0.000	0.000
18	A	24	SER	0	-0.130	-0.097	42.148	0.015	0.015	0.000	0.000	0.000	0.000
19	A	25	MET	0	-0.030	-0.010	43.003	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	26	THR	0	-0.027	-0.029	37.833	0.025	0.025	0.000	0.000	0.000	0.000
21	A	27	TYR	0	0.048	0.017	34.678	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	28	GLY	0	-0.015	-0.018	36.816	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	29	GLN	0	-0.079	-0.039	37.692	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	30	GLN	0	-0.001	0.003	40.658	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	31	PHE	0	0.008	-0.006	36.861	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	32	GLY	0	0.053	0.045	37.830	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	33	PRO	0	-0.039	-0.035	32.510	0.037	0.037	0.000	0.000	0.000	0.000
28	A	34	THR	0	0.025	0.018	32.629	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	35	TYR	0	-0.042	-0.031	26.699	0.021	0.021	0.000	0.000	0.000	0.000
30	A	36	LEU	0	0.044	0.023	27.419	-0.046	-0.046	0.000	0.000	0.000	0.000
31	A	37	ASP	-1	-0.871	-0.924	23.203	1.883	1.883	0.000	0.000	0.000	0.000
32	A	38	GLY	0	0.026	0.001	22.150	0.264	0.264	0.000	0.000	0.000	0.000
33	A	39	ALA	0	-0.102	-0.054	23.233	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	40	ASP	-1	-0.836	-0.909	25.023	0.908	0.908	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.011	-0.004	28.065	0.011	0.011	0.000	0.000	0.000	0.000
36	A	42	THR	0	0.019	-0.009	31.197	-0.078	-0.078	0.000	0.000	0.000	0.000
37	A	43	LYS	1	0.930	0.955	31.521	-0.806	-0.806	0.000	0.000	0.000	0.000
38	A	44	ILE	0	-0.016	0.011	30.570	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	45	LYS	1	0.950	0.982	34.811	-0.675	-0.675	0.000	0.000	0.000	0.000
40	A	46	PRO	0	0.017	0.010	35.940	0.056	0.056	0.000	0.000	0.000	0.000
41	A	47	HIS	0	0.018	0.019	31.643	-0.072	-0.072	0.000	0.000	0.000	0.000
42	A	48	ASN	0	0.075	0.023	36.473	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	49	SER	0	-0.042	-0.012	32.832	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	50	HIS	0	0.017	-0.004	31.507	0.047	0.047	0.000	0.000	0.000	0.000
45	A	51	GLU	-1	-0.821	-0.895	34.990	0.793	0.793	0.000	0.000	0.000	0.000
46	A	52	GLY	0	-0.045	-0.032	36.042	0.054	0.054	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.863	0.943	30.061	-1.330	-1.330	0.000	0.000	0.000	0.000
48	A	54	THR	0	0.034	0.005	30.838	-0.092	-0.092	0.000	0.000	0.000	0.000
49	A	55	PHE	0	-0.048	-0.024	30.357	0.098	0.098	0.000	0.000	0.000	0.000
50	A	56	TYR	0	0.034	0.021	26.302	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	57	VAL	0	0.005	-0.005	30.840	0.011	0.011	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.014	-0.006	32.888	0.003	0.003	0.000	0.000	0.000	0.000
53	A	59	PRO	0	0.015	0.003	33.566	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	60	ASN	0	-0.047	-0.003	36.775	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	61	ASP	-1	-0.747	-0.872	40.194	0.480	0.480	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.855	-0.916	41.110	0.401	0.401	0.000	0.000	0.000	0.000
57	A	63	THR	0	0.011	0.000	41.217	0.000	0.000	0.000	0.000	0.000	0.000
58	A	64	LEU	0	-0.014	-0.002	36.753	0.028	0.028	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.794	0.879	36.912	-0.391	-0.391	0.000	0.000	0.000	0.000
60	A	66	VAL	0	0.012	0.016	37.242	0.009	0.009	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.735	-0.848	35.934	0.679	0.679	0.000	0.000	0.000	0.000
62	A	68	ALA	0	-0.048	-0.033	33.191	0.042	0.042	0.000	0.000	0.000	0.000
63	A	69	PHE	0	-0.023	-0.006	32.836	0.024	0.024	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.909	-0.961	33.833	0.510	0.510	0.000	0.000	0.000	0.000
65	A	71	TYR	0	-0.016	-0.020	27.401	0.048	0.048	0.000	0.000	0.000	0.000
66	A	72	TYR	0	-0.057	-0.058	26.292	0.089	0.089	0.000	0.000	0.000	0.000
67	A	73	HIS	0	-0.076	-0.030	29.388	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	74	THR	0	0.036	0.015	29.356	-0.071	-0.071	0.000	0.000	0.000	0.000
69	A	75	THR	0	0.006	0.000	32.358	0.035	0.035	0.000	0.000	0.000	0.000
70	A	76	ASP	-1	-0.781	-0.825	29.859	0.489	0.489	0.000	0.000	0.000	0.000
71	A	77	PRO	0	0.023	-0.008	31.896	0.059	0.059	0.000	0.000	0.000	0.000
72	A	78	SER	0	-0.043	-0.038	29.482	0.053	0.053	0.000	0.000	0.000	0.000
73	A	79	PHE	0	0.001	0.004	24.966	0.083	0.083	0.000	0.000	0.000	0.000
74	A	80	LEU	0	0.051	0.030	26.384	0.101	0.101	0.000	0.000	0.000	0.000
75	A	81	GLY	0	0.045	0.027	26.248	0.115	0.115	0.000	0.000	0.000	0.000
76	A	82	ARG	1	0.830	0.893	23.880	-0.520	-0.520	0.000	0.000	0.000	0.000
77	A	83	TYR	0	-0.015	-0.027	21.235	0.141	0.141	0.000	0.000	0.000	0.000
78	A	84	MET	0	-0.019	-0.001	21.407	0.258	0.258	0.000	0.000	0.000	0.000
79	A	85	SER	0	-0.033	-0.025	21.847	0.164	0.164	0.000	0.000	0.000	0.000
80	A	86	ALA	0	0.017	0.015	17.683	0.208	0.208	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.034	0.021	16.992	0.452	0.452	0.000	0.000	0.000	0.000
82	A	88	ASN	0	-0.006	0.000	17.623	0.514	0.514	0.000	0.000	0.000	0.000
83	A	89	HIS	0	-0.033	-0.013	14.145	0.096	0.096	0.000	0.000	0.000	0.000
84	A	90	THR	0	0.043	0.018	12.862	0.645	0.645	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.879	0.934	12.969	-1.702	-1.702	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.841	0.909	13.482	-3.199	-3.199	0.000	0.000	0.000	0.000
87	A	93	TRP	0	-0.052	-0.033	8.613	1.297	1.297	0.000	0.000	0.000	0.000
88	A	94	LYS	1	0.872	0.935	6.827	-9.661	-9.661	0.000	0.000	0.000	0.000
89	A	95	TYR	0	0.036	-0.008	7.194	2.436	2.436	0.000	0.000	0.000	0.000
90	A	96	PRO	0	-0.015	0.009	5.553	-1.265	-1.265	0.000	0.000	0.000	0.000
91	A	97	GLN	0	0.046	0.012	8.835	-0.906	-0.906	0.000	0.000	0.000	0.000
92	A	98	VAL	0	-0.006	-0.016	7.122	0.354	0.354	0.000	0.000	0.000	0.000
93	A	99	ASN	0	-0.004	-0.002	10.604	-0.865	-0.865	0.000	0.000	0.000	0.000
94	A	100	GLY	0	-0.009	-0.008	14.043	-0.395	-0.395	0.000	0.000	0.000	0.000
95	A	101	LEU	0	-0.005	0.019	12.503	-0.346	-0.346	0.000	0.000	0.000	0.000
96	A	102	THR	0	0.033	0.033	11.235	0.809	0.809	0.000	0.000	0.000	0.000
97	A	103	SER	0	0.003	-0.009	6.041	-1.472	-1.472	0.000	0.000	0.000	0.000
98	A	104	ILE	0	-0.031	-0.029	6.286	-0.463	-0.463	0.000	0.000	0.000	0.000
99	A	105	LYS	1	0.908	0.969	2.490	-37.289	-34.564	5.269	-3.029	-4.965	0.039
100	A	106	TRP	0	-0.004	-0.022	1.942	-31.881	-31.988	21.303	-5.761	-15.435	0.004
101	A	107	ALA	0	-0.025	-0.012	3.937	2.204	2.623	0.015	-0.075	-0.359	0.001
102	A	108	ASP	-1	-0.850	-0.916	7.287	3.138	3.138	0.000	0.000	0.000	0.000
103	A	109	ASN	0	-0.034	-0.019	8.654	-1.204	-1.204	0.000	0.000	0.000	0.000
104	A	110	ASN	0	0.036	0.014	6.495	-1.247	-1.247	0.000	0.000	0.000	0.000
105	A	111	CYS	0	-0.008	0.032	5.889	0.215	0.215	0.000	0.000	0.000	0.000
106	A	112	TYR	0	0.080	0.032	7.470	0.268	0.268	0.000	0.000	0.000	0.000
107	A	113	LEU	0	0.005	0.005	10.801	0.225	0.225	0.000	0.000	0.000	0.000
108	A	114	ALA	0	0.008	0.010	7.148	0.197	0.197	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.005	0.001	9.127	-0.543	-0.543	0.000	0.000	0.000	0.000
110	A	116	ALA	0	0.037	0.028	11.435	0.023	0.023	0.000	0.000	0.000	0.000
111	A	117	LEU	0	0.014	0.003	10.530	-0.057	-0.057	0.000	0.000	0.000	0.000
112	A	118	LEU	0	-0.010	-0.005	8.801	-0.146	-0.146	0.000	0.000	0.000	0.000
113	A	119	THR	0	-0.018	-0.016	13.126	-0.287	-0.287	0.000	0.000	0.000	0.000
114	A	120	LEU	0	0.006	0.001	16.313	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	121	GLN	0	-0.069	-0.021	12.858	0.087	0.087	0.000	0.000	0.000	0.000
116	A	122	GLN	0	-0.081	-0.028	15.223	-0.163	-0.163	0.000	0.000	0.000	0.000
117	A	123	ILE	0	0.008	0.016	19.767	-0.194	-0.194	0.000	0.000	0.000	0.000
118	A	124	GLU	-1	-0.864	-0.914	22.541	0.673	0.673	0.000	0.000	0.000	0.000
119	A	125	LEU	0	-0.036	-0.022	22.741	-0.107	-0.107	0.000	0.000	0.000	0.000
120	A	126	LYS	1	0.961	0.988	25.649	-0.480	-0.480	0.000	0.000	0.000	0.000
121	A	127	PHE	0	0.007	-0.004	21.353	-0.065	-0.065	0.000	0.000	0.000	0.000
122	A	128	ASN	0	-0.011	-0.020	27.077	0.040	0.040	0.000	0.000	0.000	0.000
123	A	129	PRO	0	0.044	0.027	27.501	0.005	0.005	0.000	0.000	0.000	0.000
124	A	130	PRO	0	0.025	0.017	27.807	0.071	0.071	0.000	0.000	0.000	0.000
125	A	131	ALA	0	0.032	0.044	25.967	0.090	0.090	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.010	-0.010	21.889	0.154	0.154	0.000	0.000	0.000	0.000
127	A	133	GLN	0	-0.002	0.009	23.034	0.048	0.048	0.000	0.000	0.000	0.000
128	A	134	ASP	-1	-0.816	-0.885	24.210	1.187	1.187	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.005	-0.008	20.452	0.150	0.150	0.000	0.000	0.000	0.000
130	A	136	TYR	0	-0.058	-0.051	19.176	0.249	0.249	0.000	0.000	0.000	0.000
131	A	137	TYR	0	-0.003	-0.007	19.806	0.139	0.139	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.862	0.917	20.116	-2.086	-2.086	0.000	0.000	0.000	0.000
133	A	139	ALA	0	0.009	0.004	15.744	0.295	0.295	0.000	0.000	0.000	0.000
134	A	140	ARG	1	0.852	0.925	15.909	-0.738	-0.738	0.000	0.000	0.000	0.000
135	A	141	ALA	0	-0.046	-0.007	17.674	0.069	0.069	0.000	0.000	0.000	0.000
136	A	142	GLY	0	0.002	0.002	14.617	0.033	0.033	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.922	-0.940	14.305	3.307	3.307	0.000	0.000	0.000	0.000
138	A	144	ALA	0	0.050	0.014	12.889	-0.408	-0.408	0.000	0.000	0.000	0.000
139	A	145	ALA	0	-0.002	0.015	14.198	-0.114	-0.114	0.000	0.000	0.000	0.000
140	A	146	ASN	0	0.034	0.028	15.113	-0.326	-0.326	0.000	0.000	0.000	0.000
141	A	147	PHE	0	0.089	0.051	16.119	-0.182	-0.182	0.000	0.000	0.000	0.000
142	A	148	CYS	0	-0.023	-0.012	12.930	-0.085	-0.085	0.000	0.000	0.000	0.000
143	A	149	ALA	0	-0.027	-0.011	15.300	-0.288	-0.288	0.000	0.000	0.000	0.000
144	A	150	LEU	0	0.014	0.024	17.889	-0.261	-0.261	0.000	0.000	0.000	0.000
145	A	151	ILE	0	0.027	0.019	15.951	-0.226	-0.226	0.000	0.000	0.000	0.000
146	A	152	LEU	0	-0.034	-0.011	14.836	-0.191	-0.191	0.000	0.000	0.000	0.000
147	A	153	ALA	0	0.023	0.009	18.748	-0.217	-0.217	0.000	0.000	0.000	0.000
148	A	154	TYR	0	-0.024	-0.051	22.175	-0.089	-0.089	0.000	0.000	0.000	0.000
149	A	155	CYS	0	-0.100	-0.034	20.325	-0.160	-0.160	0.000	0.000	0.000	0.000
150	A	156	ASN	0	-0.060	-0.026	22.481	-0.084	-0.084	0.000	0.000	0.000	0.000
151	A	157	LYS	1	0.833	0.928	17.708	0.166	0.166	0.000	0.000	0.000	0.000
152	A	158	THR	0	-0.041	-0.024	19.380	0.213	0.213	0.000	0.000	0.000	0.000
153	A	159	VAL	0	0.002	-0.017	13.762	-0.089	-0.089	0.000	0.000	0.000	0.000
154	A	160	GLY	0	0.014	0.014	13.542	-0.100	-0.100	0.000	0.000	0.000	0.000
155	A	161	GLU	-1	-0.824	-0.894	14.216	-0.421	-0.421	0.000	0.000	0.000	0.000
156	A	162	LEU	0	-0.025	-0.011	11.604	0.021	0.021	0.000	0.000	0.000	0.000
157	A	163	GLY	0	0.041	0.008	13.206	0.278	0.278	0.000	0.000	0.000	0.000
158	A	164	ASP	-1	-0.745	-0.821	13.636	-1.956	-1.956	0.000	0.000	0.000	0.000
159	A	165	VAL	0	0.018	-0.005	13.044	0.385	0.385	0.000	0.000	0.000	0.000
160	A	166	ARG	1	0.894	0.933	16.018	1.373	1.373	0.000	0.000	0.000	0.000
161	A	167	GLU	-1	-0.873	-0.926	19.265	-0.368	-0.368	0.000	0.000	0.000	0.000
162	A	168	THR	0	0.020	-0.009	16.723	0.231	0.231	0.000	0.000	0.000	0.000
163	A	169	MET	0	-0.043	-0.024	18.611	0.244	0.244	0.000	0.000	0.000	0.000
164	A	170	SER	0	0.013	0.009	20.979	0.133	0.133	0.000	0.000	0.000	0.000
165	A	171	TYR	0	0.016	0.013	22.364	0.082	0.082	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.004	0.001	18.721	0.099	0.099	0.000	0.000	0.000	0.000
167	A	173	PHE	0	0.018	-0.009	22.872	0.038	0.038	0.000	0.000	0.000	0.000
168	A	174	GLN	0	-0.037	-0.010	25.892	0.028	0.028	0.000	0.000	0.000	0.000
169	A	175	HIS	0	0.006	0.028	25.858	0.045	0.045	0.000	0.000	0.000	0.000
170	A	176	ALA	0	-0.010	-0.012	26.094	0.089	0.089	0.000	0.000	0.000	0.000
171	A	177	ASN	0	-0.064	-0.024	28.164	-0.077	-0.077	0.000	0.000	0.000	0.000
172	A	178	LEU	0	0.028	-0.005	27.621	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	179	ASP	-1	-0.874	-0.934	31.980	0.115	0.115	0.000	0.000	0.000	0.000
174	A	180	SER	0	-0.021	-0.030	35.121	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	181	CYS	0	-0.032	0.019	32.149	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	182	LYS	1	0.822	0.903	34.695	0.104	0.104	0.000	0.000	0.000	0.000
177	A	183	ARG	1	0.840	0.931	29.001	0.410	0.410	0.000	0.000	0.000	0.000
178	A	184	VAL	0	0.000	0.019	36.188	0.009	0.009	0.000	0.000	0.000	0.000
179	A	185	LEU	0	0.002	-0.006	34.447	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	186	ASN	0	0.012	-0.011	38.552	0.038	0.038	0.000	0.000	0.000	0.000
181	A	187	VAL	0	-0.009	-0.014	38.938	-0.041	-0.041	0.000	0.000	0.000	0.000
182	A	188	VAL	0	0.024	0.013	41.282	0.028	0.028	0.000	0.000	0.000	0.000
183	A	189	CYS	0	-0.086	-0.054	42.777	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	190	LYS	1	0.953	0.961	44.522	0.460	0.460	0.000	0.000	0.000	0.000
185	A	191	THR	0	0.026	0.005	48.020	0.005	0.005	0.000	0.000	0.000	0.000
186	A	192	CYS	0	0.007	0.003	46.886	0.010	0.010	0.000	0.000	0.000	0.000
187	A	193	GLY	0	0.064	0.048	47.924	0.018	0.018	0.000	0.000	0.000	0.000
188	A	194	GLN	0	0.011	0.008	45.530	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	195	GLN	0	-0.012	0.011	44.254	0.031	0.031	0.000	0.000	0.000	0.000
190	A	196	GLN	0	0.040	0.020	42.680	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	197	THR	0	-0.047	-0.023	39.615	0.007	0.007	0.000	0.000	0.000	0.000
192	A	198	THR	0	-0.002	-0.011	39.886	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	199	LEU	0	0.008	0.011	34.002	0.007	0.007	0.000	0.000	0.000	0.000
194	A	200	LYS	1	0.912	0.941	36.357	0.006	0.006	0.000	0.000	0.000	0.000
195	A	201	GLY	0	0.056	0.046	33.197	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	202	VAL	0	0.061	0.011	27.707	-0.038	-0.038	0.000	0.000	0.000	0.000
197	A	203	GLU	-1	-0.922	-0.955	29.450	-0.300	-0.300	0.000	0.000	0.000	0.000
198	A	204	ALA	0	-0.064	-0.036	31.595	-0.062	-0.062	0.000	0.000	0.000	0.000
199	A	205	VAL	0	0.020	0.014	27.133	-0.030	-0.030	0.000	0.000	0.000	0.000
200	A	206	MET	0	-0.011	0.012	22.984	-0.038	-0.038	0.000	0.000	0.000	0.000
201	A	207	TYR	0	-0.020	-0.005	26.010	0.072	0.072	0.000	0.000	0.000	0.000
202	A	208	MET	0	-0.008	0.010	21.171	-0.081	-0.081	0.000	0.000	0.000	0.000
203	A	209	GLY	0	-0.022	-0.033	24.730	0.079	0.079	0.000	0.000	0.000	0.000
204	A	210	THR	0	-0.034	-0.028	24.858	-0.065	-0.065	0.000	0.000	0.000	0.000
205	A	211	LEU	0	0.056	0.050	19.193	0.094	0.094	0.000	0.000	0.000	0.000
206	A	212	SER	0	-0.001	0.023	22.845	0.090	0.090	0.000	0.000	0.000	0.000
207	A	213	TYR	0	0.012	-0.043	25.684	0.047	0.047	0.000	0.000	0.000	0.000
208	A	214	GLU	-1	-0.795	-0.893	27.916	-0.573	-0.573	0.000	0.000	0.000	0.000
209	A	215	GLN	0	-0.044	-0.026	28.917	0.028	0.028	0.000	0.000	0.000	0.000
210	A	216	PHE	0	-0.003	-0.006	29.543	0.038	0.038	0.000	0.000	0.000	0.000
211	A	217	LYS	1	0.875	0.940	31.347	0.591	0.591	0.000	0.000	0.000	0.000
212	A	218	LYS	1	0.850	0.929	32.717	0.714	0.714	0.000	0.000	0.000	0.000
213	A	219	GLY	0	0.027	0.014	34.219	0.039	0.039	0.000	0.000	0.000	0.000
214	A	220	VAL	0	-0.063	-0.023	30.386	-0.062	-0.062	0.000	0.000	0.000	0.000
215	A	221	GLN	0	-0.036	-0.026	33.697	0.071	0.071	0.000	0.000	0.000	0.000
216	A	222	ILE	0	0.000	0.005	33.372	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	223	PRO	0	0.040	0.010	34.926	0.028	0.028	0.000	0.000	0.000	0.000
218	A	224	CYS	0	0.005	0.009	38.073	0.028	0.028	0.000	0.000	0.000	0.000
219	A	225	THR	0	0.059	0.019	41.449	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	226	CYS	0	-0.066	-0.006	43.275	0.003	0.003	0.000	0.000	0.000	0.000
221	A	227	GLY	0	0.048	0.025	43.418	0.010	0.010	0.000	0.000	0.000	0.000
222	A	228	LYS	1	0.918	0.943	43.100	0.373	0.373	0.000	0.000	0.000	0.000
223	A	229	GLN	0	0.011	0.003	37.144	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	230	ALA	0	-0.034	-0.014	39.416	0.029	0.029	0.000	0.000	0.000	0.000
225	A	231	THR	0	-0.004	0.008	37.608	-0.044	-0.044	0.000	0.000	0.000	0.000
226	A	232	LYS	1	0.969	1.008	33.857	0.565	0.565	0.000	0.000	0.000	0.000
227	A	233	TYR	0	0.073	0.036	35.759	-0.046	-0.046	0.000	0.000	0.000	0.000
228	A	234	LEU	0	-0.031	-0.003	32.577	0.027	0.027	0.000	0.000	0.000	0.000
229	A	235	VAL	0	-0.018	-0.013	36.166	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	236	GLN	0	-0.006	-0.008	38.400	0.013	0.013	0.000	0.000	0.000	0.000
231	A	237	GLN	0	-0.021	-0.012	32.055	-0.053	-0.053	0.000	0.000	0.000	0.000
232	A	238	GLU	-1	-0.766	-0.865	35.468	-0.089	-0.089	0.000	0.000	0.000	0.000
233	A	239	SER	0	0.035	-0.007	30.357	0.015	0.015	0.000	0.000	0.000	0.000
234	A	240	PRO	0	0.036	0.017	28.312	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	241	PHE	0	-0.011	0.006	25.156	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	242	VAL	0	-0.018	0.007	26.236	0.018	0.018	0.000	0.000	0.000	0.000
237	A	243	MET	0	-0.038	0.001	19.250	0.033	0.033	0.000	0.000	0.000	0.000
238	A	244	MET	0	-0.057	-0.010	22.582	0.092	0.092	0.000	0.000	0.000	0.000
239	A	245	SER	0	0.037	-0.010	20.061	-0.090	-0.090	0.000	0.000	0.000	0.000
240	A	246	ALA	0	-0.014	-0.009	20.244	0.165	0.165	0.000	0.000	0.000	0.000
241	A	247	PRO	0	0.012	0.016	19.334	-0.173	-0.173	0.000	0.000	0.000	0.000
242	A	248	PRO	0	0.012	0.008	14.824	0.039	0.039	0.000	0.000	0.000	0.000
243	A	249	ALA	0	0.010	0.016	16.981	0.108	0.108	0.000	0.000	0.000	0.000
244	A	250	GLN	0	-0.023	-0.010	15.044	-0.123	-0.123	0.000	0.000	0.000	0.000
245	A	251	TYR	0	0.012	0.004	17.520	0.383	0.383	0.000	0.000	0.000	0.000
246	A	252	GLU	-1	-0.870	-0.938	17.812	-2.106	-2.106	0.000	0.000	0.000	0.000
247	A	253	LEU	0	-0.032	-0.008	15.576	0.166	0.166	0.000	0.000	0.000	0.000
248	A	254	LYS	1	0.833	0.909	19.560	1.492	1.492	0.000	0.000	0.000	0.000
249	A	255	HIS	0	0.002	-0.009	21.436	0.016	0.016	0.000	0.000	0.000	0.000
250	A	256	GLY	0	0.028	0.021	22.263	0.057	0.057	0.000	0.000	0.000	0.000
251	A	257	THR	0	-0.082	-0.049	23.752	0.068	0.068	0.000	0.000	0.000	0.000
252	A	258	PHE	0	-0.066	-0.027	17.195	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	259	THR	0	-0.040	-0.016	20.049	0.101	0.101	0.000	0.000	0.000	0.000
254	A	260	CYS	0	-0.010	-0.008	16.041	0.122	0.122	0.000	0.000	0.000	0.000
255	A	261	ALA	0	0.007	0.003	15.391	0.135	0.135	0.000	0.000	0.000	0.000
256	A	262	SER	0	-0.040	-0.029	12.495	-0.188	-0.188	0.000	0.000	0.000	0.000
257	A	263	GLU	-1	-0.795	-0.879	7.735	-9.740	-9.740	0.000	0.000	0.000	0.000
258	A	264	TYR	0	-0.061	-0.045	9.626	-0.732	-0.732	0.000	0.000	0.000	0.000
259	A	265	THR	0	-0.016	-0.007	7.562	0.732	0.732	0.000	0.000	0.000	0.000
260	A	266	GLY	0	0.030	0.012	8.990	-0.463	-0.463	0.000	0.000	0.000	0.000
261	A	267	ASN	0	0.015	-0.001	10.969	0.401	0.401	0.000	0.000	0.000	0.000
262	A	268	TYR	0	0.072	0.041	12.950	-0.311	-0.311	0.000	0.000	0.000	0.000
263	A	269	GLN	0	0.011	0.010	14.564	0.169	0.169	0.000	0.000	0.000	0.000
264	A	270	CYS	0	-0.030	-0.021	11.547	0.031	0.031	0.000	0.000	0.000	0.000
265	A	271	GLY	0	0.010	0.030	8.802	-0.468	-0.468	0.000	0.000	0.000	0.000
266	A	272	HIS	0	-0.035	-0.043	4.826	-1.541	-1.541	0.000	0.000	0.000	0.000
267	A	273	TYR	0	0.012	-0.019	6.797	0.126	0.126	0.000	0.000	0.000	0.000
268	A	274	LYS	1	0.864	0.934	3.823	13.353	13.586	0.001	-0.021	-0.212	0.000
269	A	275	HIS	0	0.053	0.028	7.329	1.887	1.887	0.000	0.000	0.000	0.000
270	A	276	ILE	0	-0.001	0.014	10.644	-0.361	-0.361	0.000	0.000	0.000	0.000
271	A	277	THR	0	0.004	-0.025	13.132	0.489	0.489	0.000	0.000	0.000	0.000
272	A	278	SER	0	-0.005	-0.009	15.736	-0.233	-0.233	0.000	0.000	0.000	0.000
273	A	279	LYS	1	0.867	0.929	16.117	-0.199	-0.199	0.000	0.000	0.000	0.000
274	A	280	GLU	-1	-0.745	-0.861	19.701	-0.367	-0.367	0.000	0.000	0.000	0.000
275	A	281	THR	0	-0.028	-0.012	17.502	-0.056	-0.056	0.000	0.000	0.000	0.000
276	A	282	LEU	0	-0.034	0.000	15.864	0.178	0.178	0.000	0.000	0.000	0.000
277	A	283	TYR	0	-0.033	-0.046	12.665	0.041	0.041	0.000	0.000	0.000	0.000
278	A	284	CYS	0	-0.033	-0.011	8.312	-0.703	-0.703	0.000	0.000	0.000	0.000
279	A	285	ILE	0	0.016	-0.003	7.146	-0.053	-0.053	0.000	0.000	0.000	0.000
280	A	286	ASP	-1	-0.769	-0.887	1.773	-86.110	-84.706	16.727	-9.767	-8.365	-0.124
281	A	287	GLY	0	0.050	0.028	2.512	-6.129	-3.009	2.069	-2.373	-2.815	-0.012
282	A	288	ALA	0	0.010	-0.004	2.095	-11.624	-12.095	6.596	-2.312	-3.813	0.029
283	A	289	LEU	0	-0.064	-0.018	2.152	-7.780	-7.865	7.138	-1.793	-5.260	-0.003
284	A	290	LEU	0	-0.014	-0.005	4.913	-1.961	-1.887	-0.001	-0.008	-0.065	0.000
285	A	291	THR	0	-0.022	-0.007	7.365	-0.060	-0.060	0.000	0.000	0.000	0.000
286	A	292	LYS	1	0.897	0.949	10.096	1.134	1.134	0.000	0.000	0.000	0.000
287	A	293	SER	0	-0.026	-0.013	13.542	-0.334	-0.334	0.000	0.000	0.000	0.000
288	A	294	SER	0	0.026	0.012	15.787	0.050	0.050	0.000	0.000	0.000	0.000
289	A	295	GLU	-1	-0.803	-0.891	18.187	-1.521	-1.521	0.000	0.000	0.000	0.000
290	A	296	TYR	0	-0.011	-0.034	10.983	0.103	0.103	0.000	0.000	0.000	0.000
291	A	297	LYS	1	0.884	0.937	15.685	2.543	2.543	0.000	0.000	0.000	0.000
292	A	298	GLY	0	0.040	0.022	13.412	-0.459	-0.459	0.000	0.000	0.000	0.000
293	A	299	PRO	0	-0.038	-0.006	11.336	0.537	0.537	0.000	0.000	0.000	0.000
294	A	300	ILE	0	0.032	0.017	12.744	-0.461	-0.461	0.000	0.000	0.000	0.000
295	A	301	THR	0	-0.045	-0.031	14.179	0.247	0.247	0.000	0.000	0.000	0.000
296	A	302	ASP	-1	-0.695	-0.819	16.173	-1.357	-1.357	0.000	0.000	0.000	0.000
297	A	303	VAL	0	-0.024	-0.008	16.952	-0.275	-0.275	0.000	0.000	0.000	0.000
298	A	304	PHE	0	0.038	0.013	17.294	0.190	0.190	0.000	0.000	0.000	0.000
299	A	305	TYR	0	-0.031	-0.048	21.518	-0.077	-0.077	0.000	0.000	0.000	0.000
300	A	306	LYS	1	0.938	0.952	23.758	0.088	0.088	0.000	0.000	0.000	0.000
301	A	307	GLU	-1	-0.820	-0.867	27.100	-0.367	-0.367	0.000	0.000	0.000	0.000
302	A	308	ASN	0	-0.039	-0.031	30.690	0.093	0.093	0.000	0.000	0.000	0.000
303	A	309	SER	0	-0.027	-0.039	33.816	0.029	0.029	0.000	0.000	0.000	0.000
304	A	310	TYR	0	-0.014	0.014	35.108	-0.021	-0.021	0.000	0.000	0.000	0.000
305	A	311	THR	0	-0.013	-0.033	37.081	0.024	0.024	0.000	0.000	0.000	0.000
306	A	312	THR	0	-0.044	0.002	39.157	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	313	THR	0	-0.028	-0.025	40.256	0.022	0.022	0.000	0.000	0.000	0.000
308	A	314	ILE	-1	-0.946	-0.955	39.589	-0.319	-0.319	0.000	0.000	0.000	0.000
309	A	601	HOH	0	-0.081	-0.062	40.052	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	602	HOH	0	-0.052	-0.037	24.632	0.055	0.055	0.000	0.000	0.000	0.000
311	A	603	HOH	0	-0.027	-0.024	39.302	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	604	HOH	0	0.008	0.011	22.475	-0.053	-0.053	0.000	0.000	0.000	0.000
313	A	605	HOH	0	-0.028	-0.021	24.108	0.049	0.049	0.000	0.000	0.000	0.000
314	A	606	HOH	0	-0.031	-0.030	28.731	0.009	0.009	0.000	0.000	0.000	0.000
315	A	607	HOH	0	-0.040	-0.037	18.361	0.093	0.093	0.000	0.000	0.000	0.000
316	A	608	HOH	0	-0.056	-0.034	28.691	-0.026	-0.026	0.000	0.000	0.000	0.000
317	A	609	HOH	0	-0.006	-0.020	16.248	-0.076	-0.076	0.000	0.000	0.000	0.000
318	A	610	HOH	0	-0.026	-0.021	21.244	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	611	HOH	0	0.006	0.008	28.724	0.020	0.020	0.000	0.000	0.000	0.000
320	A	612	HOH	0	-0.033	-0.032	19.175	0.010	0.010	0.000	0.000	0.000	0.000
321	A	613	HOH	0	-0.042	-0.036	29.814	-0.024	-0.024	0.000	0.000	0.000	0.000
322	A	614	HOH	0	-0.027	-0.023	19.454	0.039	0.039	0.000	0.000	0.000	0.000
323	A	615	HOH	0	0.002	-0.001	8.572	-0.024	-0.024	0.000	0.000	0.000	0.000
324	A	616	HOH	0	0.002	-0.001	33.135	0.004	0.004	0.000	0.000	0.000	0.000
325	A	617	HOH	0	0.029	0.015	15.320	0.012	0.012	0.000	0.000	0.000	0.000
326	A	618	HOH	0	0.048	0.022	25.364	0.005	0.005	0.000	0.000	0.000	0.000
327	A	619	HOH	0	-0.008	-0.004	16.549	-0.014	-0.014	0.000	0.000	0.000	0.000
328	A	620	HOH	0	-0.014	-0.014	27.928	-0.020	-0.020	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #329(A:510:MES )