FMO DATABASE

FMODB ID: 1JKVZ

Calculation Name: 5RE4-A-Xray170

Preferred Name:

Target Type:

Ligand Name: n-(4-methylpyridin-3-yl)acetamide

ligand 3-letter code: SZY

PDB ID: 5RE4

Chain ID: A

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	366
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4585775.927207
FMO2-HF: Nuclear repulsion	4459509.936029
FMO2-HF: Total energy	-126265.991178
FMO2-MP2: Total energy	-126621.278311

3D Structure

Snapshot

Ligand structure

SZY

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.
-58.461	-47.784	37.759	-16.406	-32.031	-0.042

Interactive mode: IFIE and PIEDA for fragment #366(A:404:SZY )

Summations of interaction energy for fragment #366(A:404:SZY )

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.
-58.461	-47.784	37.759	-16.406	-32.031	0.042

Interaction energy analysis for fragmet #366(A:404:SZY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.034

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	1	SER	0	0.011	0.001	34.315	-0.005	-0.005	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.065	-0.022	31.159	-0.005	-0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.007	-0.005	25.866	0.004	0.004	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.948	0.954	22.803	-0.194	-0.194	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.954	0.986	17.496	-0.537	-0.537	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.044	-0.016	20.583	-0.016	-0.016	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.026	0.024	17.516	0.037	0.037	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.003	-0.018	19.484	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.014	0.000	20.266	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.008	-0.055	18.029	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.040	0.035	19.824	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.956	0.973	22.121	-0.224	-0.224	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.042	0.057	16.340	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.802	-0.872	18.099	0.191	0.191	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.062	-0.019	19.120	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.053	-0.022	18.470	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.057	0.018	12.607	0.035	0.035	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.008	15.618	-0.069	-0.069	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.017	-0.005	13.450	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.019	12.222	0.038	0.038	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.034	-0.003	11.768	-0.113	-0.113	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.037	-0.011	12.002	0.195	0.195	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.032	-0.012	12.470	-0.164	-0.164	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.000	-0.010	11.978	0.078	0.078	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.001	0.025	6.914	-0.142	-0.142	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.002	0.024	9.062	0.412	0.412	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.058	-0.029	6.340	-0.373	-0.373	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.036	-0.015	8.266	-0.108	-0.108	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.019	-0.002	10.668	0.028	0.028	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.001	-0.009	13.396	0.021	0.021	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.026	-0.015	15.653	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.008	0.002	19.207	0.021	0.021	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.780	-0.875	21.744	0.140	0.140	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.858	-0.895	24.309	0.038	0.038	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.010	-0.004	19.549	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.007	-0.004	16.060	0.025	0.025	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.022	-0.011	14.883	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.021	0.018	10.950	0.033	0.033	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.045	0.028	6.779	0.048	0.048	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.813	0.875	8.715	-0.372	-0.372	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.057	-0.048	3.139	-1.904	-0.821	0.128	-0.212	-0.999	-0.002
42	A	42	VAL	0	0.014	0.003	6.468	-0.527	-0.527	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.070	-0.049	8.405	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.090	-0.022	6.548	0.345	0.345	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.036	0.026	8.050	-0.369	-0.369	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.041	-0.011	5.565	-0.204	-0.204	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.916	-0.962	6.581	-1.240	-1.240	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.800	-0.892	8.921	-0.867	-0.867	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.022	-0.002	2.611	-0.234	0.285	0.427	-0.138	-0.807	0.000
50	A	50	LEU	0	0.022	0.035	6.549	0.535	0.535	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.083	-0.030	8.890	0.381	0.381	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.027	0.056	7.732	0.024	0.024	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.010	0.010	10.946	0.145	0.145	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.043	-0.040	6.868	-0.220	-0.220	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.844	-0.909	13.167	-0.089	-0.089	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.889	-0.937	16.795	-0.189	-0.189	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.057	-0.042	11.166	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.037	-0.014	14.609	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.039	0.036	16.283	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.895	0.975	17.749	0.308	0.308	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.893	0.962	14.067	0.671	0.671	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.007	-0.020	18.532	0.068	0.068	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.035	0.026	19.877	-0.042	-0.042	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.067	0.100	20.754	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.023	-0.015	17.639	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.001	0.003	13.638	-0.081	-0.081	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.001	0.007	16.753	0.071	0.071	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.030	0.022	16.544	-0.054	-0.054	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.060	-0.029	17.843	0.048	0.048	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.086	0.045	18.481	0.018	0.018	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.009	0.004	20.743	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.011	0.006	21.155	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.030	-0.008	23.620	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.027	-0.005	20.417	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.026	0.009	21.017	0.021	0.021	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.954	0.983	22.836	0.099	0.099	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.011	0.010	19.715	0.029	0.029	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.067	-0.047	22.911	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.011	-0.011	23.166	0.014	0.014	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.882	0.933	17.999	0.192	0.192	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.003	0.002	18.911	0.011	0.011	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.029	0.037	14.051	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.049	0.056	15.802	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.053	-0.036	15.168	0.022	0.022	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.008	0.014	9.625	-0.084	-0.084	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	0.016	10.166	-0.063	-0.063	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.026	-0.016	12.040	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.917	0.971	14.162	-0.131	-0.131	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.009	-0.023	15.347	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.924	0.987	18.932	0.023	0.023	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.003	0.001	21.427	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.803	-0.890	24.053	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.020	-0.002	26.665	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.020	-0.012	25.878	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.020	-0.036	21.843	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.022	-0.010	25.218	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.902	0.950	24.451	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.004	0.024	23.911	0.030	0.030	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.041	0.002	22.582	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.905	0.925	25.546	-0.173	-0.173	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.060	-0.059	22.013	0.035	0.035	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.945	0.968	22.791	-0.325	-0.325	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.016	0.015	18.873	0.046	0.046	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.010	-0.004	19.554	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.827	0.899	15.764	-0.820	-0.820	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.052	-0.023	15.922	-0.075	-0.075	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.039	0.009	19.115	0.073	0.073	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.031	0.010	18.755	0.039	0.039	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.007	-0.010	19.335	-0.093	-0.093	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.039	0.006	19.735	-0.084	-0.084	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.006	-0.019	18.033	0.115	0.115	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.023	-0.022	12.192	-0.043	-0.043	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.027	0.033	15.901	0.016	0.016	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.022	9.390	0.056	0.056	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.006	0.016	12.841	-0.157	-0.157	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.031	0.035	8.651	0.166	0.166	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.038	-0.005	9.571	-0.324	-0.324	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.035	0.017	5.957	0.178	0.178	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.033	0.010	10.904	-0.142	-0.142	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.017	0.005	12.621	0.015	0.015	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.059	-0.021	14.251	0.064	0.064	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.012	-0.019	13.586	0.027	0.027	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.036	-0.015	11.112	-0.080	-0.080	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.001	-0.002	12.963	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.011	13.172	0.120	0.120	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.019	-0.012	7.496	0.027	0.027	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.002	-0.004	14.344	0.090	0.090	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.039	0.000	11.737	0.093	0.093	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.026	0.005	14.429	-0.125	-0.125	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.023	0.037	12.781	0.239	0.239	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.749	0.861	14.056	-1.134	-1.134	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.048	0.016	16.657	0.060	0.060	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.042	0.049	15.162	0.088	0.088	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.023	-0.038	14.625	0.126	0.126	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.026	-0.049	11.065	0.208	0.208	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.008	-0.014	8.707	-0.375	-0.375	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.903	0.944	9.356	-0.534	-0.534	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.038	0.022	7.453	-0.301	-0.301	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.048	-0.029	6.391	-0.517	-0.517	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.010	-0.007	2.676	-1.391	0.286	0.647	-0.761	-1.564	0.005
141	A	141	LEU	0	0.055	0.035	2.143	-7.745	-7.576	4.984	-1.967	-3.187	-0.021
142	A	142	ASN	0	0.052	0.011	2.494	-1.731	0.548	3.647	-1.517	-4.410	-0.010
143	A	143	GLY	0	0.033	0.020	3.872	0.407	0.690	0.016	0.010	-0.310	0.001
144	A	144	SER	0	0.000	-0.003	3.586	0.900	1.616	0.036	-0.242	-0.509	0.002
145	A	145	CYS	0	-0.014	0.015	2.279	-1.745	-0.754	2.871	-1.115	-2.747	0.011
146	A	146	GLY	0	0.042	0.000	5.035	-1.036	-0.990	0.000	-0.008	-0.038	0.000
147	A	147	SER	0	-0.044	-0.023	7.732	-0.438	-0.438	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.015	-0.005	9.064	0.374	0.374	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.013	-0.019	11.820	0.018	0.018	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.038	-0.048	13.744	-0.110	-0.110	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.000	-0.025	17.509	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.035	-0.006	21.000	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.932	-0.948	24.007	0.285	0.285	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.077	0.034	27.493	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.885	-0.946	28.334	0.195	0.195	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.061	-0.023	25.365	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.025	-0.017	19.992	0.020	0.020	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.005	0.005	21.459	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.069	0.030	16.096	0.059	0.059	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.018	0.035	15.358	-0.077	-0.077	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.032	0.059	6.557	-0.326	-0.326	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.020	0.048	8.646	-0.262	-0.262	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.027	-0.006	1.899	-14.957	-19.920	13.760	-4.162	-4.634	0.042
164	A	164	HIS	0	-0.035	-0.005	4.594	-1.494	-1.268	0.000	-0.029	-0.197	0.000
165	A	165	MET	0	-0.002	0.021	2.473	-9.173	-5.103	2.511	-2.549	-4.033	0.001
166	A	166	GLU	-1	-0.858	-0.925	1.941	-15.077	-12.849	8.705	-3.447	-7.486	0.012
167	A	167	LEU	0	-0.039	-0.022	3.884	-0.520	0.024	0.015	-0.107	-0.452	0.001
168	A	168	PRO	0	0.008	-0.006	6.639	-0.834	-0.834	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.030	-0.019	8.670	-0.388	-0.388	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.005	0.009	6.489	-0.372	-0.372	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.037	-0.001	7.016	-0.319	-0.319	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.033	0.000	3.609	1.259	1.931	0.012	-0.155	-0.529	0.000
173	A	173	ALA	0	0.037	0.010	5.957	-1.554	-1.554	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	-0.001	5.910	1.325	1.325	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.003	8.220	-0.294	-0.294	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.723	-0.845	11.471	0.860	0.860	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.004	-0.033	13.793	0.014	0.014	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.957	-0.963	15.692	0.331	0.331	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.014	0.004	13.272	-0.090	-0.090	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.002	-0.008	13.210	0.016	0.016	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.034	-0.008	6.959	0.078	0.078	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.093	-0.080	12.235	-0.332	-0.332	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.064	0.021	12.786	0.281	0.281	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.037	0.009	14.040	-0.074	-0.074	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.018	0.006	9.118	0.021	0.021	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.039	0.027	8.552	-0.340	-0.340	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.715	-0.811	5.467	0.960	0.960	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.857	0.886	5.829	-0.958	-0.958	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.007	-0.004	4.570	0.258	0.395	0.000	-0.007	-0.129	0.000
190	A	190	THR	0	-0.010	-0.015	5.572	-0.417	-0.417	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.019	-0.012	8.539	0.471	0.471	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.018	0.004	6.884	-0.238	-0.238	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.002	0.008	10.547	0.297	0.297	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.030	0.013	12.696	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	0.009	14.139	-0.165	-0.165	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.008	-0.013	17.473	0.085	0.085	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.813	-0.891	15.841	1.080	1.080	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.052	-0.039	18.629	-0.045	-0.045	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.017	-0.008	20.698	0.066	0.066	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.057	-0.027	19.301	-0.031	-0.031	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.007	-0.037	23.618	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.014	0.002	26.620	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.004	-0.011	21.854	-0.065	-0.065	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.007	0.025	25.144	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.003	26.927	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.016	27.566	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.011	0.007	25.889	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.001	-0.004	28.206	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.025	-0.042	31.417	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.038	0.013	29.492	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.020	0.010	30.925	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.010	0.011	32.418	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.036	-0.012	33.848	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.063	-0.050	32.454	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.015	0.001	34.978	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.792	-0.893	32.608	0.159	0.159	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.887	0.918	35.431	-0.135	-0.135	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.026	-0.006	32.837	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.016	0.019	33.877	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.011	0.021	37.052	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.013	0.013	39.391	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.918	0.946	41.817	-0.114	-0.114	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.041	-0.013	41.510	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.059	-0.012	41.980	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.045	-0.028	38.262	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.010	0.026	41.140	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.078	0.027	35.894	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.016	-0.022	37.363	0.022	0.022	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.831	-0.894	38.449	0.199	0.199	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.034	0.005	31.560	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.046	0.011	33.261	0.025	0.025	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.050	-0.003	33.804	0.015	0.015	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.009	-0.001	33.594	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.014	0.001	30.361	0.010	0.010	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.034	0.011	29.794	0.028	0.028	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.882	0.960	29.879	-0.213	-0.213	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.029	-0.024	28.727	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.006	0.010	24.274	0.024	0.024	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.006	-0.003	24.678	0.044	0.044	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.876	-0.915	24.143	0.583	0.583	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.005	0.010	26.911	-0.034	-0.034	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.021	-0.018	29.746	0.018	0.018	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.035	-0.011	31.402	-0.023	-0.023	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.001	-0.020	33.837	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.826	-0.902	32.401	0.296	0.296	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.028	0.002	27.882	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.031	-0.013	32.228	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.839	-0.926	35.677	0.228	0.228	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.063	-0.037	29.674	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.022	-0.009	30.769	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.032	0.028	34.118	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.020	-0.015	35.547	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.045	0.029	31.309	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.029	0.011	36.018	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.032	-0.025	38.734	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.046	-0.014	36.764	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.057	-0.058	36.907	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.011	0.019	40.163	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.021	0.000	38.602	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.067	0.045	39.694	0.012	0.012	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.013	-0.013	35.408	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.056	-0.036	37.138	0.009	0.009	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.740	-0.820	39.377	0.164	0.164	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.000	0.034	34.324	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.068	-0.031	34.791	0.012	0.012	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.026	0.034	35.742	0.006	0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.014	-0.012	36.032	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.003	0.007	29.638	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.878	0.921	33.167	-0.184	-0.184	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.893	-0.931	35.208	0.170	0.170	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.017	-0.001	31.775	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.060	-0.009	28.831	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.096	-0.049	32.093	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.047	-0.023	35.231	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.003	0.015	31.676	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.032	-0.017	28.365	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.056	-0.034	32.484	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.028	0.016	32.041	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.904	0.978	32.963	-0.151	-0.151	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.009	-0.001	28.979	0.009	0.009	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.008	0.005	29.109	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.024	-0.007	27.890	0.017	0.017	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.035	-0.016	26.984	0.010	0.010	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.022	-0.004	23.610	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.005	-0.010	25.211	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.057	-0.020	20.540	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.008	-0.011	25.144	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.704	-0.773	20.831	0.464	0.464	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.727	-0.793	20.073	0.634	0.634	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.837	-0.929	15.680	1.006	1.006	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.039	-0.005	20.034	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.004	-0.029	22.635	-0.026	-0.026	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.042	-0.004	25.031	-0.026	-0.026	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.019	0.012	26.953	-0.022	-0.022	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.735	-0.809	22.568	0.495	0.495	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.001	0.002	25.943	-0.024	-0.024	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.049	0.027	28.694	-0.022	-0.022	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.933	0.969	24.417	-0.401	-0.401	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.022	0.005	25.111	-0.040	-0.040	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.085	-0.050	29.071	-0.020	-0.020	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.094	-0.031	32.460	-0.019	-0.019	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.008	0.005	31.674	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.069	-0.040	30.199	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.937	-0.959	29.616	0.227	0.227	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.088	-0.122	19.686	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	504	HOH	0	-0.065	-0.074	18.435	-0.021	-0.021	0.000	0.000	0.000	0.000
307	A	513	HOH	0	-0.065	-0.069	22.901	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	515	HOH	0	-0.018	-0.072	24.503	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	521	HOH	0	-0.051	-0.086	24.117	0.011	0.011	0.000	0.000	0.000	0.000
310	A	525	HOH	0	0.027	0.053	23.576	-0.020	-0.020	0.000	0.000	0.000	0.000
311	A	529	HOH	0	-0.052	-0.047	41.500	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	544	HOH	0	-0.056	-0.051	22.379	0.011	0.011	0.000	0.000	0.000	0.000
313	A	547	HOH	0	-0.080	-0.075	18.855	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	548	HOH	0	-0.008	-0.001	9.186	0.145	0.145	0.000	0.000	0.000	0.000
315	A	549	HOH	0	-0.008	-0.036	12.356	0.032	0.032	0.000	0.000	0.000	0.000
316	A	551	HOH	0	-0.065	-0.074	12.856	-0.082	-0.082	0.000	0.000	0.000	0.000
317	A	553	HOH	0	-0.059	-0.057	43.316	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	557	HOH	0	0.002	-0.023	21.580	0.005	0.005	0.000	0.000	0.000	0.000
319	A	560	HOH	0	-0.077	-0.073	27.471	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	562	HOH	0	-0.021	-0.029	13.219	0.088	0.088	0.000	0.000	0.000	0.000
321	A	564	HOH	0	-0.064	-0.058	30.381	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	569	HOH	0	-0.033	-0.032	20.848	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	570	HOH	0	-0.071	-0.063	39.427	0.000	0.000	0.000	0.000	0.000	0.000
324	A	575	HOH	0	0.028	0.020	23.083	0.014	0.014	0.000	0.000	0.000	0.000
325	A	578	HOH	0	-0.017	-0.015	43.551	0.003	0.003	0.000	0.000	0.000	0.000
326	A	586	HOH	0	-0.060	-0.051	36.414	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	587	HOH	0	0.029	0.013	18.873	-0.022	-0.022	0.000	0.000	0.000	0.000
328	A	589	HOH	0	0.008	-0.011	43.678	0.001	0.001	0.000	0.000	0.000	0.000
329	A	601	HOH	0	-0.017	-0.028	20.582	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	612	HOH	0	-0.020	-0.020	23.616	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	615	HOH	0	-0.011	-0.001	24.039	0.007	0.007	0.000	0.000	0.000	0.000
332	A	616	HOH	0	-0.010	0.003	31.283	0.001	0.001	0.000	0.000	0.000	0.000
333	A	618	HOH	0	-0.041	-0.032	34.343	0.000	0.000	0.000	0.000	0.000	0.000
334	A	621	HOH	0	-0.007	-0.002	17.305	0.007	0.007	0.000	0.000	0.000	0.000
335	A	622	HOH	0	-0.013	-0.024	10.726	0.193	0.193	0.000	0.000	0.000	0.000
336	A	623	HOH	0	0.004	-0.001	21.525	-0.019	-0.019	0.000	0.000	0.000	0.000
337	A	625	HOH	0	0.011	0.005	15.496	0.031	0.031	0.000	0.000	0.000	0.000
338	A	627	HOH	0	-0.011	-0.017	20.975	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	633	HOH	0	0.008	-0.024	9.970	0.067	0.067	0.000	0.000	0.000	0.000
340	A	638	HOH	0	-0.028	-0.033	6.774	-0.274	-0.274	0.000	0.000	0.000	0.000
341	A	645	HOH	0	0.016	0.013	13.072	0.022	0.022	0.000	0.000	0.000	0.000
342	A	647	HOH	0	0.013	0.001	11.699	-0.053	-0.053	0.000	0.000	0.000	0.000
343	A	649	HOH	0	-0.031	-0.022	22.401	0.015	0.015	0.000	0.000	0.000	0.000
344	A	651	HOH	0	0.037	0.027	40.543	0.003	0.003	0.000	0.000	0.000	0.000
345	A	657	HOH	0	0.065	0.052	41.797	0.003	0.003	0.000	0.000	0.000	0.000
346	A	658	HOH	0	-0.020	-0.019	17.761	0.008	0.008	0.000	0.000	0.000	0.000
347	A	662	HOH	0	-0.002	0.004	23.857	-0.015	-0.015	0.000	0.000	0.000	0.000
348	A	667	HOH	0	0.027	0.023	26.702	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	669	HOH	0	0.003	0.003	41.675	0.002	0.002	0.000	0.000	0.000	0.000
350	A	674	HOH	0	0.030	0.011	40.944	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	678	HOH	0	0.003	0.004	22.654	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	692	HOH	0	0.029	0.018	13.301	-0.018	-0.018	0.000	0.000	0.000	0.000
353	A	705	HOH	0	-0.025	-0.014	17.513	0.028	0.028	0.000	0.000	0.000	0.000
354	A	717	HOH	0	0.042	0.017	41.006	0.001	0.001	0.000	0.000	0.000	0.000
355	A	718	HOH	0	0.023	0.013	26.969	0.000	0.000	0.000	0.000	0.000	0.000
356	A	731	HOH	0	0.009	0.003	27.103	0.014	0.014	0.000	0.000	0.000	0.000
357	A	761	HOH	0	-0.001	-0.001	28.856	0.000	0.000	0.000	0.000	0.000	0.000
358	A	762	HOH	0	-0.013	-0.010	21.431	-0.017	-0.017	0.000	0.000	0.000	0.000
359	A	774	HOH	0	-0.008	-0.002	21.542	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	797	HOH	0	0.000	-0.001	29.560	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	798	HOH	0	0.013	0.004	27.574	0.009	0.009	0.000	0.000	0.000	0.000
362	A	813	HOH	0	0.002	0.000	14.550	-0.031	-0.031	0.000	0.000	0.000	0.000
363	A	823	HOH	0	-0.025	-0.027	42.485	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	828	HOH	0	0.058	0.051	40.665	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	834	HOH	0	-0.035	-0.020	42.972	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #366(A:404:SZY )