FMO DATABASE

FMODB ID: 82G5Y

Calculation Name: 7B5Z-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-(1h-benzo[d][1,2,3]triazol-1-yl)-1-(4-methylenepiperidin-1-yl)ethan-1-one

ligand 3-letter code: SYH

PDB ID: 7B5Z

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-13

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	344
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4502955.672502
FMO2-HF: Nuclear repulsion	4377621.975638
FMO2-HF: Total energy	-125333.696864
FMO2-MP2: Total energy	-125686.626866

3D Structure

Snapshot

Ligand structure

SYH

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.
-85.361	-61.302	53.213	-21.442	-55.831	-0.015

Interactive mode: IFIE and PIEDA for fragment #344(A:405:SYH)

Summations of interaction energy for fragment #344(A:405:SYH)

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.
-85.361	-61.302	53.213	-21.442	-55.831	0.015

Interaction energy analysis for fragmet #344(A:405:SYH)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.022

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	-0.008	0.000	34.786	-0.009	-0.009	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.046	-0.024	31.625	0.001	0.001	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.006	-0.010	26.260	0.006	0.006	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.942	0.958	23.842	-0.426	-0.426	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.819	0.890	17.873	-0.882	-0.882	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.051	-0.014	20.577	0.028	0.028	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.020	0.014	18.397	0.037	0.037	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.000	-0.006	20.129	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.009	-0.007	20.700	0.042	0.042	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.022	-0.023	18.387	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.022	0.023	20.081	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.883	0.941	22.473	-0.422	-0.422	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.050	0.031	16.275	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.851	-0.912	18.094	0.615	0.615	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.079	-0.026	19.142	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.023	-0.012	18.683	-0.084	-0.084	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.043	0.019	12.783	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.021	-0.016	15.657	-0.098	-0.098	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.021	-0.004	13.765	0.173	0.173	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	-0.013	12.017	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.006	-0.018	11.819	-0.082	-0.082	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.017	0.011	10.946	0.124	0.124	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.031	-0.014	11.625	-0.224	-0.224	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.001	-0.014	10.269	0.161	0.161	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.017	0.016	6.537	0.143	0.143	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.018	0.012	9.528	0.188	0.188	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.043	-0.011	5.693	-0.111	-0.111	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.038	-0.023	8.299	-0.323	-0.323	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.019	0.005	10.535	-0.121	-0.121	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.001	0.005	13.283	0.114	0.114	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.022	-0.019	15.960	-0.102	-0.102	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.003	0.002	19.453	0.050	0.050	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.784	-0.884	21.996	0.156	0.156	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.848	-0.912	24.405	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.023	-0.011	18.759	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.003	-0.002	15.570	0.068	0.068	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.003	0.010	14.449	-0.114	-0.114	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.006	-0.007	10.048	0.180	0.180	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.042	0.022	5.762	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.852	0.903	6.646	0.902	0.902	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.051	-0.038	2.730	-4.127	-2.225	4.965	-1.369	-5.498	-0.011
42	A	42	VAL	0	0.011	0.009	4.607	-0.465	-0.371	-0.001	-0.008	-0.086	0.000
43	A	43	ILE	0	-0.048	-0.034	7.194	0.355	0.355	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.066	-0.017	3.459	0.400	0.630	0.007	-0.020	-0.217	0.000
45	A	45	THR	0	-0.032	-0.040	6.716	0.110	0.110	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.041	-0.017	6.906	-0.410	-0.410	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.944	-0.957	8.190	-1.201	-1.201	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.843	-0.902	6.387	-1.869	-1.869	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.010	0.002	2.247	-1.086	-1.390	5.622	-1.070	-4.248	0.011
50	A	50	LEU	0	0.006	0.003	3.077	-1.741	-0.640	0.130	-0.569	-0.662	-0.006
51	A	51	ASN	0	-0.039	-0.034	5.730	0.192	0.192	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.042	0.047	3.421	-0.044	0.285	0.012	-0.050	-0.291	0.000
53	A	53	ASN	0	-0.013	-0.002	6.602	0.192	0.192	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.037	-0.033	3.184	-1.393	-0.649	0.060	-0.285	-0.519	-0.001
55	A	55	GLU	-1	-0.901	-0.945	9.225	-0.505	-0.505	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.844	-0.921	12.820	-0.723	-0.723	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.114	-0.071	7.641	0.060	0.060	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.029	-0.013	11.748	0.032	0.032	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.006	0.020	13.262	0.094	0.094	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.873	0.949	12.364	1.158	1.158	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.841	0.947	11.821	1.356	1.356	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.030	0.003	16.667	0.084	0.084	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.007	0.017	18.606	-0.067	-0.067	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.033	0.024	19.587	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.047	-0.025	16.626	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.000	0.004	12.209	-0.102	-0.102	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.004	0.004	16.084	0.100	0.100	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.022	0.011	16.326	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.044	-0.027	17.879	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.075	0.041	18.612	0.058	0.058	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.010	20.241	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.005	-0.010	21.881	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.039	-0.005	24.469	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.039	0.030	21.071	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.014	0.012	20.722	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.925	0.970	22.600	0.083	0.083	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.007	0.008	18.757	0.027	0.027	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.045	-0.039	21.978	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.009	21.770	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.022	-0.001	16.366	-0.047	-0.047	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.034	0.001	17.018	0.023	0.023	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.013	0.017	11.206	-0.112	-0.112	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.007	0.000	14.027	0.058	0.058	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.033	-0.012	13.159	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.047	-0.021	7.537	-0.173	-0.173	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.003	0.009	8.449	-0.242	-0.242	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.021	-0.013	10.185	-0.069	-0.069	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.887	0.941	12.661	0.142	0.142	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	-0.015	14.277	-0.054	-0.054	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.855	0.931	17.797	0.096	0.096	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.001	-0.013	20.670	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.880	-0.937	23.323	-0.059	-0.059	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.043	-0.021	26.029	0.015	0.015	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.022	-0.001	25.817	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.028	-0.017	22.132	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.008	-0.004	25.585	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.887	0.939	24.224	-0.246	-0.246	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.009	0.015	24.199	0.044	0.044	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.040	-0.006	22.937	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.921	0.933	25.940	-0.315	-0.315	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.058	-0.048	22.185	0.060	0.060	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.855	0.878	23.343	-0.473	-0.473	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.000	0.003	18.929	0.083	0.083	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.013	-0.002	20.085	-0.053	-0.053	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.825	0.904	14.776	-0.621	-0.621	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.034	-0.018	16.406	-0.079	-0.079	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.031	0.006	19.747	0.029	0.029	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.025	0.013	19.109	0.071	0.071	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.024	0.005	19.485	-0.099	-0.099	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.044	-0.009	20.572	-0.073	-0.073	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.027	-0.032	18.373	0.115	0.115	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.005	0.004	12.302	-0.062	-0.062	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.025	0.016	16.251	0.034	0.034	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.002	0.001	9.639	0.036	0.036	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.011	12.926	-0.165	-0.165	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.030	0.031	9.085	0.234	0.234	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.029	-0.008	9.536	-0.598	-0.598	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.050	0.017	6.318	0.753	0.753	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.010	-0.005	10.809	-0.253	-0.253	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.040	0.023	12.601	-0.119	-0.119	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.068	-0.021	14.136	-0.055	-0.055	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.010	-0.019	13.774	0.171	0.171	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.072	-0.019	11.738	-0.083	-0.083	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.028	-0.001	13.488	-0.156	-0.156	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.017	-0.006	13.723	0.204	0.204	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.012	0.014	8.403	-0.102	-0.102	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.054	0.031	15.115	0.185	0.185	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.057	-0.015	13.200	0.134	0.134	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.040	0.013	15.566	-0.106	-0.106	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.013	0.024	13.268	0.261	0.261	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.730	0.840	14.602	-1.296	-1.296	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.021	0.008	16.990	0.032	0.032	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.005	0.020	15.539	0.109	0.109	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.018	-0.003	14.320	0.046	0.046	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.024	-0.012	11.303	0.220	0.220	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.010	0.000	8.750	-0.392	-0.392	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.908	0.964	9.730	-0.966	-0.966	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.018	0.014	8.034	-0.338	-0.338	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.029	-0.021	6.686	-0.697	-0.697	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.025	-0.018	3.306	-1.016	0.238	0.136	-0.367	-1.023	0.003
141	A	141	LEU	0	0.057	0.039	2.479	-7.381	-5.142	1.309	-1.230	-2.317	-0.012
142	A	142	ASN	0	0.044	0.014	3.447	-0.025	3.161	0.538	-1.024	-2.701	0.007
143	A	143	GLY	0	0.034	0.020	4.449	-1.363	-0.915	0.021	-0.098	-0.371	0.001
144	A	144	SER	0	-0.027	-0.019	3.785	0.262	0.897	0.011	-0.122	-0.524	0.001
145	A	145	CYS	0	-0.040	-0.003	2.486	-6.498	-7.017	6.330	-1.942	-3.869	0.011
146	A	146	GLY	0	0.066	0.016	5.180	-1.638	-1.484	-0.001	-0.013	-0.141	0.000
147	A	147	SER	0	-0.049	-0.020	7.726	-0.642	-0.642	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.001	-0.008	9.351	0.334	0.334	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.030	-0.029	11.981	0.055	0.055	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.037	-0.033	13.853	-0.189	-0.189	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.002	-0.016	17.602	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.055	-0.020	21.019	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.931	-0.962	24.127	0.390	0.390	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.027	0.010	27.686	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.842	-0.931	29.228	0.314	0.314	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.884	-0.866	26.996	0.393	0.393	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.009	0.002	20.463	0.039	0.039	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.019	-0.011	21.893	-0.056	-0.056	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.051	0.009	16.625	0.094	0.094	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.002	0.009	15.771	-0.102	-0.102	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.015	0.017	7.114	-0.499	-0.499	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.037	0.044	9.066	-0.231	-0.231	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.013	-0.007	1.979	-13.130	-15.027	8.329	-2.426	-4.007	0.024
164	A	164	HIS	0	-0.019	-0.009	3.951	-2.259	-1.653	0.001	-0.075	-0.531	0.000
165	A	165	MET	0	-0.021	-0.006	2.505	-17.555	-10.905	6.458	-4.587	-8.521	-0.004
166	A	166	GLU	-1	-0.832	-0.901	1.846	-16.746	-14.989	13.472	-4.714	-10.515	0.005
167	A	167	LEU	0	-0.002	0.005	3.548	-1.172	-0.030	0.047	-0.249	-0.939	0.001
168	A	168	PRO	0	0.031	-0.003	5.903	-0.474	-0.474	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.060	-0.038	7.917	-0.369	-0.369	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.015	0.017	6.585	-0.467	-0.467	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.054	-0.008	7.150	-0.219	-0.219	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.022	-0.030	3.566	1.089	1.727	0.006	-0.138	-0.506	0.001
173	A	173	ALA	0	0.023	0.012	6.261	-1.761	-1.761	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.029	-0.003	6.518	1.443	1.443	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.032	-0.007	8.485	-0.489	-0.489	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.731	-0.835	11.015	0.773	0.773	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.008	-0.007	13.202	-0.049	-0.049	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.925	-0.931	15.267	0.086	0.086	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.019	0.010	11.516	-0.134	-0.134	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.042	-0.040	11.387	-0.195	-0.195	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.046	0.004	5.225	0.126	0.126	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.074	-0.016	11.390	-0.276	-0.276	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.062	0.025	11.700	0.262	0.262	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.054	-0.021	12.161	-0.112	-0.112	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.031	-0.004	7.163	-0.085	-0.085	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.029	0.024	6.730	-0.203	-0.203	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.719	-0.788	3.553	-2.493	-1.555	0.042	-0.359	-0.620	0.002
188	A	188	ARG	1	0.920	0.965	2.294	-1.093	0.294	2.037	-1.156	-2.269	-0.003
189	A	189	GLN	0	0.001	0.000	2.344	-4.860	-2.268	3.542	-1.053	-5.081	-0.015
190	A	190	THR	0	0.020	-0.003	2.881	1.962	0.715	0.140	1.482	-0.375	0.000
191	A	191	ALA	0	-0.007	0.003	6.081	0.542	0.542	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.001	-0.006	5.143	0.107	0.107	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.001	0.009	9.737	0.264	0.264	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.067	0.036	12.353	0.014	0.014	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.006	0.007	13.713	-0.066	-0.066	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.012	-0.009	17.388	0.105	0.105	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.806	-0.908	17.349	1.145	1.145	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.028	-0.045	20.076	-0.062	-0.062	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.018	-0.007	21.424	0.083	0.083	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.026	-0.007	19.842	-0.053	-0.053	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.015	-0.030	24.305	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.018	0.005	27.020	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.029	0.017	22.539	-0.070	-0.070	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.013	0.018	25.607	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.003	-0.004	27.508	-0.027	-0.027	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.011	0.015	28.242	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.003	0.004	26.692	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.015	0.002	28.850	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.005	-0.031	31.974	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.033	0.017	30.014	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.005	31.459	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.028	-0.011	32.936	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.063	-0.025	34.450	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.027	-0.025	32.596	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.008	0.006	35.532	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.855	-0.915	32.886	0.280	0.280	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.949	0.954	36.050	-0.212	-0.212	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.074	-0.051	33.189	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.023	0.016	34.373	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.019	0.010	37.570	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.016	0.002	39.985	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.913	0.949	42.652	-0.153	-0.153	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.035	-0.011	42.315	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.046	-0.007	42.900	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.046	-0.038	39.061	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.013	0.010	42.036	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.049	0.020	36.299	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.017	-0.020	38.366	0.018	0.018	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.823	-0.883	39.461	0.218	0.218	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.030	0.014	32.352	0.008	0.008	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.034	0.004	34.457	0.030	0.030	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.019	0.006	34.750	0.010	0.010	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.016	-0.010	33.995	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.004	-0.007	30.997	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.009	30.390	0.017	0.017	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.894	0.965	30.784	-0.249	-0.249	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.034	-0.025	29.165	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.042	-0.010	25.340	0.034	0.034	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.019	0.004	25.494	0.058	0.058	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.867	-0.890	24.901	0.532	0.532	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.019	0.003	27.677	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.007	-0.002	30.573	0.020	0.020	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.039	0.002	32.172	-0.030	-0.030	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.044	-0.001	34.525	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.858	-0.924	33.039	0.300	0.300	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.008	0.009	28.388	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.028	-0.012	32.736	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.824	-0.886	36.093	0.248	0.248	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.021	0.000	29.458	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.052	-0.024	31.507	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.024	0.026	34.579	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.011	-0.017	35.595	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.005	0.009	31.914	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.023	-0.019	36.653	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.026	-0.016	39.412	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.052	-0.023	36.953	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.027	-0.033	37.740	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.002	0.015	40.940	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.027	0.004	39.466	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.042	0.047	40.446	0.014	0.014	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.048	0.015	36.294	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.016	-0.012	38.184	0.009	0.009	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.795	-0.885	40.297	0.203	0.203	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.033	0.003	35.024	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.061	-0.033	35.587	0.015	0.015	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.021	0.021	36.637	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.012	-0.011	36.802	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.005	-0.003	30.180	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.847	0.927	33.753	-0.211	-0.211	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.855	-0.942	35.872	0.215	0.215	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.007	0.005	32.222	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.046	-0.014	29.191	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.102	-0.044	32.481	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.085	-0.051	35.525	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.019	0.026	31.934	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.025	-0.015	28.982	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.049	-0.021	32.920	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.024	0.013	32.632	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.890	0.959	33.525	-0.222	-0.222	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.004	-0.010	29.098	0.009	0.009	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.013	0.006	29.557	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.008	-0.006	28.318	0.028	0.028	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.034	-0.007	27.208	0.024	0.024	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.022	0.002	24.696	0.017	0.017	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.016	-0.015	25.479	-0.027	-0.027	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.054	-0.014	20.931	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.015	25.614	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.789	-0.876	20.935	0.787	0.787	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.733	-0.820	20.458	0.801	0.801	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.779	-0.875	16.079	1.301	1.301	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.025	0.000	20.734	0.028	0.028	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.015	0.006	23.061	-0.059	-0.059	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.047	-0.008	25.621	-0.019	-0.019	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.042	0.025	26.860	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.697	-0.800	23.387	0.694	0.694	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.005	0.004	26.665	-0.017	-0.017	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.036	0.019	29.439	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.845	0.942	24.423	-0.592	-0.592	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.000	-0.013	25.520	-0.037	-0.037	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.066	-0.038	29.772	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.070	-0.051	33.087	-0.023	-0.023	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.013	0.009	32.537	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.041	-0.022	30.650	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.011	-0.004	30.251	0.018	0.018	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.936	-0.963	26.552	0.362	0.362	0.000	0.000	0.000	0.000
306	A	517	HOH	0	-0.006	-0.025	12.255	0.038	0.038	0.000	0.000	0.000	0.000
307	A	518	HOH	0	-0.064	-0.055	14.993	-0.045	-0.045	0.000	0.000	0.000	0.000
308	A	527	HOH	0	-0.035	-0.036	14.196	0.068	0.068	0.000	0.000	0.000	0.000
309	A	554	HOH	0	-0.026	-0.031	20.984	-0.022	-0.022	0.000	0.000	0.000	0.000
310	A	555	HOH	0	0.030	0.016	24.825	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	561	HOH	0	-0.042	-0.044	21.435	0.008	0.008	0.000	0.000	0.000	0.000
312	A	562	HOH	0	-0.063	-0.057	23.646	-0.016	-0.016	0.000	0.000	0.000	0.000
313	A	567	HOH	0	-0.025	-0.022	11.663	-0.049	-0.049	0.000	0.000	0.000	0.000
314	A	569	HOH	0	-0.020	-0.028	17.706	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	573	HOH	0	-0.020	-0.030	10.808	0.233	0.233	0.000	0.000	0.000	0.000
316	A	578	HOH	0	-0.004	-0.018	17.086	-0.019	-0.019	0.000	0.000	0.000	0.000
317	A	582	HOH	0	0.022	0.012	16.484	0.014	0.014	0.000	0.000	0.000	0.000
318	A	584	HOH	0	-0.023	-0.044	24.798	0.019	0.019	0.000	0.000	0.000	0.000
319	A	592	HOH	0	-0.041	-0.029	44.287	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	608	HOH	0	-0.013	-0.026	38.737	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	613	HOH	0	0.000	-0.010	17.015	0.018	0.018	0.000	0.000	0.000	0.000
322	A	624	HOH	0	-0.042	-0.031	38.253	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	629	HOH	0	-0.004	-0.004	20.660	0.016	0.016	0.000	0.000	0.000	0.000
324	A	632	HOH	0	-0.039	-0.040	5.214	-0.438	-0.438	0.000	0.000	0.000	0.000
325	A	642	HOH	0	-0.004	-0.004	40.339	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	644	HOH	0	0.005	-0.006	11.296	0.029	0.029	0.000	0.000	0.000	0.000
327	A	647	HOH	0	0.013	-0.010	23.674	0.004	0.004	0.000	0.000	0.000	0.000
328	A	648	HOH	0	-0.001	-0.004	42.784	0.000	0.000	0.000	0.000	0.000	0.000
329	A	652	HOH	0	0.005	-0.005	9.933	-0.044	-0.044	0.000	0.000	0.000	0.000
330	A	653	HOH	0	-0.001	-0.005	16.241	-0.018	-0.018	0.000	0.000	0.000	0.000
331	A	659	HOH	0	0.004	-0.010	25.783	0.001	0.001	0.000	0.000	0.000	0.000
332	A	668	HOH	0	0.030	0.009	42.709	0.001	0.001	0.000	0.000	0.000	0.000
333	A	674	HOH	0	0.040	0.032	41.422	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	677	HOH	0	0.021	0.008	28.468	0.011	0.011	0.000	0.000	0.000	0.000
335	A	681	HOH	0	-0.009	-0.033	7.605	0.031	0.031	0.000	0.000	0.000	0.000
336	A	683	HOH	0	0.032	0.015	41.861	0.003	0.003	0.000	0.000	0.000	0.000
337	A	687	HOH	0	-0.021	-0.022	15.234	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	700	HOH	0	0.016	0.003	22.600	-0.018	-0.018	0.000	0.000	0.000	0.000
339	A	738	HOH	0	-0.007	-0.014	17.163	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	741	HOH	0	-0.003	-0.005	24.499	0.008	0.008	0.000	0.000	0.000	0.000
341	A	742	HOH	0	0.003	-0.002	41.494	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	758	HOH	0	0.012	0.003	41.564	0.003	0.003	0.000	0.000	0.000	0.000
343	A	764	HOH	0	0.008	0.002	11.080	0.041	0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #344(A:405:SYH)