FMO DATABASE

FMODB ID: 3N1NL

Calculation Name: 7L5D-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide

ligand 3-letter code: XNJ

PDB ID: 7L5D

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 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	342
LigandResidueName	XNJ
LigandFragmentNumber	342
LigandCharge	XNJ=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4473274.24131
FMO2-HF: Nuclear repulsion	4348147.451976
FMO2-HF: Total energy	-125126.789333
FMO2-MP2: Total energy	-125478.119605

3D Structure

Snapshot

Ligand structure

XNJ

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.
-210.571	-169.795	68.163	-28.598	-80.341	0.079

Interactive mode: IFIE and PIEDA for fragment #342(A:401:XNJ )

Summations of interaction energy for fragment #342(A:401:XNJ )

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.
-210.571	-169.795	68.163	-28.598	-80.341	-0.079

Interaction energy analysis for fragmet #342(A:401:XNJ )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.920 / q_NPA : 0.972

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	0.004	33.820	0.139	0.139	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.061	-0.028	30.250	-0.109	-0.109	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.020	0.000	25.144	0.001	0.001	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.902	0.938	22.678	8.647	8.647	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.886	0.950	17.667	9.757	9.757	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.026	0.009	19.752	-0.205	-0.205	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.019	0.017	17.470	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.014	-0.020	19.476	0.342	0.342	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.001	-0.012	20.165	-0.299	-0.299	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.037	0.000	18.116	0.134	0.134	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.034	0.033	19.843	-0.316	-0.316	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.909	0.949	22.263	9.177	9.177	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.037	0.027	16.086	-0.137	-0.137	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.828	-0.902	17.976	-12.418	-12.418	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.088	-0.029	19.011	-0.462	-0.462	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.023	-0.017	18.388	0.257	0.257	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.054	0.011	12.407	-0.226	-0.226	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	0.001	15.373	0.248	0.248	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.008	0.007	10.539	-1.696	-1.696	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.022	-0.019	10.670	1.266	1.266	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.008	-0.014	6.331	-1.655	-1.655	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.018	0.001	6.723	4.470	4.470	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.025	0.019	5.189	-6.654	-6.538	-0.001	-0.002	-0.112	0.000
24	A	24	THR	0	0.005	-0.012	2.401	-7.527	-5.243	2.763	-1.760	-3.287	-0.017
25	A	25	THR	0	-0.026	-0.008	2.199	-27.890	-26.608	10.108	-3.985	-7.404	-0.045
26	A	26	THR	0	0.024	0.018	3.017	9.782	9.316	0.081	0.796	-0.411	-0.001
27	A	27	LEU	0	-0.052	-0.014	5.284	-2.269	-2.269	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.021	-0.016	7.964	1.577	1.577	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.026	0.005	10.645	-0.474	-0.474	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.016	-0.002	13.290	0.563	0.563	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.033	-0.024	15.708	-0.053	-0.053	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.012	0.003	19.338	0.468	0.468	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.783	-0.890	21.945	-10.769	-10.769	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.860	-0.907	24.382	-11.753	-11.753	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.006	-0.002	18.788	-0.366	-0.366	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.006	15.378	0.074	0.074	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.032	0.020	14.220	-0.336	-0.336	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.002	-0.004	10.035	-0.258	-0.258	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.041	0.022	5.798	0.860	0.860	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.833	0.896	7.007	16.849	16.849	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.029	-0.030	2.368	-11.149	-4.594	5.616	-2.521	-9.650	0.003
42	A	42	VAL	0	0.005	0.003	3.498	-9.377	-8.187	0.023	-0.402	-0.811	-0.002
43	A	43	ILE	0	-0.061	-0.039	5.026	-3.981	-3.710	-0.001	-0.010	-0.260	0.000
44	A	44	CYS	0	-0.068	-0.010	2.367	1.397	3.876	1.805	-0.933	-3.351	0.006
45	A	45	THR	0	-0.056	-0.063	2.558	-15.236	-12.538	3.309	-1.873	-4.135	-0.018
46	A	46	SER	0	-0.006	-0.036	2.010	-2.248	0.129	6.295	-2.491	-6.181	-0.006
47	A	47	GLU	-1	-0.921	-0.946	3.192	-24.718	-26.747	0.273	2.929	-1.174	0.000
48	A	48	ASP	-1	-0.814	-0.881	5.710	-25.614	-25.614	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.032	-0.011	2.532	-1.604	0.991	1.637	-1.137	-3.095	0.009
50	A	50	LEU	0	-0.014	-0.006	4.391	0.122	0.377	0.001	-0.035	-0.221	0.000
51	A	51	ASN	0	-0.033	-0.031	7.531	0.688	0.688	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.036	0.047	4.620	0.419	0.542	-0.001	-0.005	-0.117	0.000
53	A	53	ASN	0	0.027	0.004	7.745	0.630	0.630	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.031	-0.037	3.413	-1.172	-0.668	0.008	-0.084	-0.428	0.000
55	A	55	GLU	-1	-0.928	-0.956	9.811	-13.846	-13.846	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.821	-0.902	12.969	-15.902	-15.902	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.048	-0.025	7.226	-0.138	-0.138	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.020	-0.016	11.194	-0.800	-0.800	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.009	0.009	12.836	0.331	0.331	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.788	0.886	12.947	17.815	17.815	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.871	0.956	7.269	28.447	28.447	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.002	-0.004	13.586	1.659	1.659	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.024	0.010	14.928	-1.365	-1.365	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.026	0.006	16.027	-0.526	-0.526	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.047	-0.017	11.289	-0.552	-0.552	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.012	0.008	10.307	-2.639	-2.639	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.006	0.020	10.789	1.906	1.906	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.041	0.012	12.088	-1.482	-1.482	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.006	-0.006	12.836	-0.248	-0.248	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.072	0.036	15.998	-0.476	-0.476	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.010	0.005	18.304	0.836	0.836	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.026	-0.020	18.220	-1.223	-1.223	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	-0.001	20.475	0.248	0.248	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.033	-0.013	16.643	-0.488	-0.488	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.008	-0.002	18.206	0.864	0.864	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.910	0.943	18.513	11.662	11.662	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	0.009	16.186	0.492	0.492	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.075	-0.052	19.495	0.225	0.225	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.002	0.000	20.204	0.644	0.644	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.025	-0.021	15.347	-0.695	-0.695	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	0.004	16.831	0.715	0.715	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.011	0.008	11.808	-1.226	-1.226	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.040	-0.014	13.853	0.942	0.942	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.016	-0.004	12.639	-0.245	-0.245	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.038	-0.016	7.148	-0.572	-0.572	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	0.016	8.207	-1.451	-1.451	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.021	10.529	0.412	0.412	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.895	0.958	13.047	13.066	13.066	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.007	-0.006	12.896	0.132	0.132	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.849	0.921	17.212	11.931	11.931	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.009	19.571	-0.451	-0.451	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.857	-0.924	22.140	-12.108	-12.108	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.020	-0.007	24.509	0.622	0.622	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.010	-0.003	24.914	-0.421	-0.421	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.022	-0.020	21.867	0.473	0.473	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.001	0.007	25.454	0.331	0.331	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.907	0.957	23.921	12.190	12.190	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.015	0.023	23.975	-0.304	-0.304	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.038	-0.006	22.639	0.419	0.419	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.928	0.951	25.708	8.258	8.258	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.078	-0.055	21.937	-0.195	-0.195	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.836	0.897	23.027	9.178	9.178	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.004	0.015	18.613	-0.281	-0.281	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.014	-0.013	19.875	0.291	0.291	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.781	0.877	13.752	11.390	11.390	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.003	0.013	16.213	0.404	0.404	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.054	0.015	18.877	-0.184	-0.184	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.003	-0.004	18.517	-0.091	-0.091	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.054	0.029	19.569	0.312	0.312	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.012	0.021	20.405	0.102	0.102	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.010	-0.023	18.014	-0.310	-0.310	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.013	0.004	12.172	0.044	0.044	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.024	0.020	15.794	0.023	0.023	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.016	9.299	-0.181	-0.181	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.009	12.719	0.177	0.177	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.053	0.048	8.417	-0.570	-0.570	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.056	-0.014	9.205	0.492	0.492	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.047	0.019	6.098	-0.793	-0.793	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	-0.003	9.459	-1.147	-1.147	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.029	0.016	11.644	0.970	0.970	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.075	-0.029	13.985	1.699	1.699	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.020	-0.037	13.649	-0.495	-0.495	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.059	-0.017	11.327	-0.052	-0.052	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.002	12.792	0.493	0.493	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.023	-0.010	12.917	-0.256	-0.256	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.013	-0.013	7.269	0.442	0.442	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.013	0.004	14.257	-0.304	-0.304	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.028	0.001	11.424	-0.254	-0.254	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.041	0.027	14.155	0.314	0.314	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.036	0.013	13.218	-0.470	-0.470	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.715	0.817	14.125	10.526	10.526	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.027	0.019	16.699	-0.185	-0.185	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.030	0.011	15.170	-0.111	-0.111	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.003	-0.004	13.764	-0.391	-0.391	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.015	-0.002	11.007	-0.511	-0.511	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.013	-0.003	8.727	0.449	0.449	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.882	0.945	9.118	10.874	10.874	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.039	0.029	7.255	0.353	0.353	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.035	-0.024	6.249	-0.859	-0.859	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.006	-0.006	2.693	-0.744	0.887	0.568	-0.642	-1.557	0.005
141	A	141	LEU	0	0.066	0.045	2.547	-7.297	-5.495	1.184	-1.099	-1.886	-0.013
142	A	142	ASN	0	0.048	0.011	2.625	-0.436	3.610	1.707	-1.537	-4.216	-0.006
143	A	143	GLY	0	0.015	0.012	4.440	-1.209	-0.806	0.010	-0.054	-0.359	0.001
144	A	144	SER	0	0.023	0.017	3.307	1.457	2.530	0.137	-0.383	-0.827	0.002
145	A	145	CYS	0	-0.059	0.020	2.773	-1.594	0.205	3.072	-1.414	-3.457	0.013
146	A	146	GLY	0	0.052	0.009	4.799	-2.280	-2.141	-0.001	-0.016	-0.123	0.000
147	A	147	SER	0	-0.054	-0.022	7.350	0.679	0.679	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.007	-0.010	9.121	0.286	0.286	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.021	11.731	0.239	0.239	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.025	-0.033	13.713	0.045	0.045	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.037	0.016	17.477	0.337	0.337	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.030	-0.008	20.844	-0.141	-0.141	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.800	-0.886	23.916	-8.648	-8.648	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.015	-0.002	27.427	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.857	-0.923	28.658	-8.608	-8.608	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.011	0.020	25.502	-0.227	-0.227	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.010	0.009	20.079	0.065	0.065	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.001	0.004	21.691	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.041	0.013	16.410	-0.102	-0.102	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.004	0.006	15.528	0.213	0.213	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.002	0.024	6.874	-0.261	-0.261	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.008	0.022	8.863	-0.446	-0.446	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.010	-0.003	1.990	-14.627	-16.627	9.522	-3.147	-4.375	0.036
164	A	164	HIS	0	-0.002	0.003	3.129	-4.417	-3.220	0.030	-0.393	-0.834	-0.001
165	A	165	MET	0	-0.005	0.006	1.934	-17.963	-16.284	12.146	-5.504	-8.321	-0.024
166	A	166	GLU	-1	-0.843	-0.907	2.650	-33.950	-30.196	5.710	-1.532	-7.932	-0.015
167	A	167	LEU	0	-0.022	-0.003	4.635	-2.026	-1.578	0.006	-0.071	-0.382	0.000
168	A	168	PRO	0	0.048	0.010	7.261	-0.571	-0.571	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.054	-0.019	9.330	-0.193	-0.193	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.039	0.032	6.294	0.526	0.526	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.043	0.007	6.480	0.020	0.020	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.056	-0.049	2.938	0.846	2.003	0.085	-0.339	-0.904	0.001
173	A	173	ALA	0	0.048	0.020	6.332	0.155	0.155	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.018	-0.006	6.457	-0.629	-0.629	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.038	-0.009	7.612	0.104	0.104	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.738	-0.847	10.022	-12.243	-12.243	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.001	-0.010	12.453	-0.763	-0.763	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.856	-0.895	14.690	-11.746	-11.746	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.017	0.006	10.970	-0.149	-0.149	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.021	-0.021	10.762	-0.606	-0.606	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.058	0.003	4.104	-0.152	0.015	0.000	-0.013	-0.153	0.000
182	A	182	TYR	0	-0.060	-0.011	10.285	0.967	0.967	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.077	0.029	11.111	-0.377	-0.377	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.065	-0.020	11.799	-0.288	-0.288	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.015	-0.007	6.984	-0.128	-0.128	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.018	-0.010	5.895	0.278	0.278	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.706	-0.781	2.317	-22.054	-21.147	1.173	-0.717	-1.363	0.001
188	A	188	ARG	1	0.923	0.969	2.594	13.267	14.471	0.888	-0.112	-1.980	-0.010
189	A	189	GLN	0	0.006	0.018	3.415	-0.383	-0.032	-0.004	0.187	-0.535	0.000
190	A	190	THR	0	-0.015	-0.015	5.757	0.850	0.850	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.000	-0.007	8.548	-0.497	-0.497	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.005	0.010	4.560	1.239	1.313	-0.001	-0.001	-0.072	0.000
193	A	193	ALA	0	0.033	0.000	9.621	-0.571	-0.571	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.008	0.000	11.686	0.328	0.328	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.015	0.014	13.248	0.209	0.209	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.008	-0.006	16.610	-0.072	-0.072	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.782	-0.906	16.831	-10.578	-10.578	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.016	0.010	19.586	0.179	0.179	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.003	0.001	20.978	-0.269	-0.269	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.034	-0.011	19.502	0.209	0.209	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.019	-0.027	23.854	0.040	0.040	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.021	0.007	26.700	0.141	0.141	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.018	0.013	21.916	0.289	0.289	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.004	0.019	25.177	0.067	0.067	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.010	26.965	0.145	0.145	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.017	27.484	0.147	0.147	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.017	-0.018	25.747	0.144	0.144	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.001	-0.005	28.064	0.086	0.086	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.002	-0.027	31.277	0.114	0.114	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.051	0.025	29.177	0.108	0.108	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.006	-0.005	30.746	0.075	0.075	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.014	0.007	32.191	0.129	0.129	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.027	0.004	33.471	0.152	0.152	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.057	-0.037	31.493	0.076	0.076	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.005	0.011	34.619	0.009	0.009	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.866	-0.926	32.415	-6.852	-6.852	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.932	0.929	35.717	5.912	5.912	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.046	-0.029	32.745	0.159	0.159	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.008	0.003	33.814	0.086	0.086	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.007	0.018	37.220	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.057	-0.035	39.642	0.164	0.164	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.983	0.994	42.614	5.200	5.200	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.042	-0.013	43.218	0.129	0.129	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	0.029	42.604	-0.082	-0.082	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.049	-0.016	38.841	0.065	0.065	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.003	-0.029	42.284	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.082	0.028	36.239	-0.071	-0.071	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.008	-0.002	38.248	-0.189	-0.189	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.816	-0.883	39.264	-5.837	-5.837	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.074	-0.041	32.129	-0.050	-0.050	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.049	0.016	34.256	-0.226	-0.226	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.001	0.007	34.690	-0.127	-0.127	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.032	-0.011	34.061	-0.074	-0.074	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.018	0.006	30.886	-0.134	-0.134	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.016	-0.002	30.404	-0.136	-0.136	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.895	0.969	30.790	6.539	6.539	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.016	-0.014	29.150	0.021	0.021	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.044	-0.023	23.160	-0.111	-0.111	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.021	-0.005	25.382	-0.201	-0.201	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.865	-0.904	24.095	-8.512	-8.512	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.017	-0.006	27.654	0.163	0.163	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.002	0.009	30.468	-0.116	-0.116	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.018	-0.013	32.118	0.196	0.196	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.005	-0.027	34.518	0.031	0.031	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.873	-0.930	32.309	-7.163	-7.163	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.053	0.029	28.628	0.115	0.115	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.035	-0.019	32.886	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.838	-0.920	36.079	-6.253	-6.253	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.040	-0.015	30.429	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.058	-0.028	30.881	-0.047	-0.047	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.023	0.022	34.345	0.096	0.096	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.013	-0.019	35.567	0.118	0.118	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.048	0.030	31.225	0.070	0.070	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.060	-0.042	35.941	0.122	0.122	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.033	-0.026	38.601	0.121	0.121	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.080	-0.048	36.170	0.050	0.050	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.039	-0.038	36.875	0.079	0.079	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.010	0.011	40.087	0.087	0.087	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.016	0.008	38.755	0.090	0.090	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.052	0.054	39.693	-0.117	-0.117	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.082	0.043	35.494	-0.036	-0.036	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.008	-0.013	37.605	-0.069	-0.069	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.864	-0.917	39.798	-5.765	-5.765	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.048	0.029	34.479	-0.033	-0.033	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.075	-0.043	35.350	-0.127	-0.127	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.003	-0.001	36.433	-0.056	-0.056	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.018	-0.028	36.122	0.042	0.042	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.023	0.000	29.820	-0.064	-0.064	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.894	0.947	33.482	6.062	6.062	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.842	-0.923	35.687	-6.112	-6.112	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.051	-0.020	31.818	-0.042	-0.042	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.047	-0.016	28.968	-0.107	-0.107	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.133	-0.061	32.369	-0.058	-0.058	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.045	-0.025	35.516	0.056	0.056	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.006	0.021	32.050	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.005	-0.003	28.195	0.143	0.143	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.075	-0.037	33.296	0.135	0.135	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.015	0.003	33.049	0.106	0.106	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.883	0.966	33.718	6.368	6.368	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.028	0.008	29.100	-0.130	-0.130	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.032	-0.009	29.217	0.201	0.201	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.016	0.018	27.563	-0.225	-0.225	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.023	0.002	26.699	-0.220	-0.220	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.034	-0.021	23.090	-0.211	-0.211	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.028	-0.003	25.270	0.264	0.264	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.054	-0.024	20.759	0.074	0.074	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.001	-0.010	25.279	0.036	0.036	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.802	-0.870	20.768	-9.463	-9.463	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.723	-0.814	20.050	-9.195	-9.195	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.787	-0.877	15.658	-10.811	-10.811	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.017	-0.016	19.957	-0.199	-0.199	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.001	-0.006	22.593	0.273	0.273	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.050	0.001	24.942	0.065	0.065	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.013	0.009	25.518	0.125	0.125	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.702	-0.807	22.417	-8.999	-8.999	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.005	-0.008	25.774	0.018	0.018	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.003	0.001	28.450	0.100	0.100	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.900	0.964	25.889	8.528	8.528	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.064	-0.052	24.299	0.085	0.085	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.084	-0.025	28.933	0.037	0.037	0.000	0.000	0.000	0.000
301	A	301	SER	-1	-0.845	-0.895	31.979	-6.602	-6.602	0.000	0.000	0.000	0.000
302	A	507	HOH	0	-0.023	-0.006	23.530	0.025	0.025	0.000	0.000	0.000	0.000
303	A	508	HOH	0	0.001	-0.005	17.300	-0.220	-0.220	0.000	0.000	0.000	0.000
304	A	513	HOH	0	-0.010	-0.011	38.822	0.044	0.044	0.000	0.000	0.000	0.000
305	A	515	HOH	0	-0.041	-0.047	19.103	-0.076	-0.076	0.000	0.000	0.000	0.000
306	A	517	HOH	0	-0.025	-0.018	20.675	-0.058	-0.058	0.000	0.000	0.000	0.000
307	A	525	HOH	0	-0.014	-0.025	12.115	0.005	0.005	0.000	0.000	0.000	0.000
308	A	529	HOH	0	-0.008	-0.011	8.536	0.996	0.996	0.000	0.000	0.000	0.000
309	A	530	HOH	0	-0.018	-0.040	24.042	-0.097	-0.097	0.000	0.000	0.000	0.000
310	A	531	HOH	0	0.002	-0.014	39.764	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	533	HOH	0	-0.060	-0.051	23.568	0.058	0.058	0.000	0.000	0.000	0.000
312	A	536	HOH	0	-0.041	-0.046	13.527	-0.187	-0.187	0.000	0.000	0.000	0.000
313	A	545	HOH	0	-0.063	-0.053	22.762	-0.021	-0.021	0.000	0.000	0.000	0.000
314	A	555	HOH	0	-0.017	-0.017	13.812	0.050	0.050	0.000	0.000	0.000	0.000
315	A	560	HOH	0	-0.039	-0.028	23.123	0.102	0.102	0.000	0.000	0.000	0.000
316	A	564	HOH	0	-0.022	-0.032	10.154	-0.214	-0.214	0.000	0.000	0.000	0.000
317	A	567	HOH	0	-0.015	-0.017	22.928	-0.021	-0.021	0.000	0.000	0.000	0.000
318	A	568	HOH	0	-0.012	-0.010	13.478	0.235	0.235	0.000	0.000	0.000	0.000
319	A	569	HOH	0	-0.036	-0.033	28.156	-0.083	-0.083	0.000	0.000	0.000	0.000
320	A	571	HOH	0	-0.026	-0.033	20.257	-0.051	-0.051	0.000	0.000	0.000	0.000
321	A	577	HOH	0	-0.035	-0.036	4.951	-0.677	-0.677	0.000	0.000	0.000	0.000
322	A	585	HOH	0	0.034	0.021	17.938	-0.246	-0.246	0.000	0.000	0.000	0.000
323	A	586	HOH	0	-0.002	-0.011	13.583	-0.045	-0.045	0.000	0.000	0.000	0.000
324	A	591	HOH	0	-0.017	-0.013	21.119	0.114	0.114	0.000	0.000	0.000	0.000
325	A	601	HOH	0	-0.005	-0.009	24.366	0.013	0.013	0.000	0.000	0.000	0.000
326	A	607	HOH	0	-0.036	-0.031	7.200	0.438	0.438	0.000	0.000	0.000	0.000
327	A	609	HOH	0	-0.006	-0.043	6.772	0.336	0.336	0.000	0.000	0.000	0.000
328	A	610	HOH	0	-0.027	-0.032	21.184	-0.120	-0.120	0.000	0.000	0.000	0.000
329	A	612	HOH	0	0.032	-0.004	3.466	-0.782	-0.071	0.015	-0.298	-0.428	0.002
330	A	614	HOH	0	-0.007	-0.012	19.781	0.090	0.090	0.000	0.000	0.000	0.000
331	A	618	HOH	0	-0.014	-0.016	18.573	-0.098	-0.098	0.000	0.000	0.000	0.000
332	A	619	HOH	0	0.032	0.001	11.990	-0.137	-0.137	0.000	0.000	0.000	0.000
333	A	624	HOH	0	0.001	-0.008	10.204	-0.017	-0.017	0.000	0.000	0.000	0.000
334	A	630	HOH	0	0.026	0.026	17.166	-0.148	-0.148	0.000	0.000	0.000	0.000
335	A	632	HOH	0	-0.001	-0.003	21.271	0.113	0.113	0.000	0.000	0.000	0.000
336	A	633	HOH	0	-0.002	-0.004	8.445	0.255	0.255	0.000	0.000	0.000	0.000
337	A	636	HOH	0	-0.009	-0.014	22.439	0.087	0.087	0.000	0.000	0.000	0.000
338	A	637	HOH	0	-0.011	-0.022	26.330	0.038	0.038	0.000	0.000	0.000	0.000
339	A	650	HOH	0	-0.018	-0.012	21.881	0.026	0.026	0.000	0.000	0.000	0.000
340	A	654	HOH	0	-0.011	-0.014	14.803	-0.075	-0.075	0.000	0.000	0.000	0.000
341	A	668	HOH	0	0.043	0.023	20.413	0.139	0.139	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #342(A:401:XNJ )