FMO DATABASE

FMODB ID: 53RRZ

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: 2023-01-04

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	After hydrogen addition by Protonate 3D, the hydrogen position of ligand was manually changed.
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
LigandCharge	XNJ=1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4473245.286419
FMO2-HF: Nuclear repulsion	4348118.493172
FMO2-HF: Total energy	-125126.793247
FMO2-MP2: Total energy	-125478.120353

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.
-209.545	-169.025	68.429	-28.530	-80.417	0.075

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.
-209.545	-169.025	68.429	-28.53	-80.417	-0.075

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 : 0.922 / q_NPA : 0.974

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	0.014	0.007	33.775	0.138	0.138	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.063	-0.030	30.262	-0.110	-0.110	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.019	0.000	25.156	0.001	0.001	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.902	0.938	22.688	8.650	8.650	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.886	0.950	17.681	9.750	9.750	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.026	0.009	19.764	-0.206	-0.206	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.019	0.017	17.481	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.015	-0.020	19.486	0.341	0.341	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.001	-0.012	20.174	-0.300	-0.300	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.037	0.000	18.124	0.135	0.135	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.034	0.033	19.849	-0.317	-0.317	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.909	0.949	22.267	9.179	9.179	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.037	0.027	16.090	-0.136	-0.136	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.828	-0.902	17.980	-12.436	-12.436	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.088	-0.029	19.015	-0.466	-0.466	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.023	-0.017	18.390	0.258	0.258	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.054	0.011	12.410	-0.223	-0.223	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.000	0.001	15.374	0.242	0.242	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.008	0.007	10.509	-1.714	-1.714	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.022	-0.019	10.644	1.271	1.271	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.008	-0.014	6.332	-1.651	-1.651	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.018	0.001	6.731	4.486	4.486	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.026	0.019	5.160	-6.603	-6.484	-0.001	-0.003	-0.115	0.000
24	A	24	THR	0	0.004	-0.012	2.425	-7.199	-4.971	2.925	-1.762	-3.391	-0.016
25	A	25	THR	0	-0.027	-0.010	2.179	-28.170	-27.020	10.324	-4.004	-7.471	-0.044
26	A	26	THR	0	0.024	0.018	2.994	9.887	9.333	0.083	0.887	-0.416	-0.001
27	A	27	LEU	0	-0.052	-0.014	5.288	-2.256	-2.256	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.021	-0.016	7.965	1.545	1.545	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.026	0.005	10.643	-0.454	-0.454	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.016	-0.002	13.288	0.554	0.554	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.033	-0.024	15.708	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.012	0.003	19.341	0.465	0.465	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.782	-0.889	21.944	-10.764	-10.764	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.856	-0.904	24.387	-11.728	-11.728	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.003	18.813	-0.364	-0.364	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.008	-0.006	15.381	0.072	0.072	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.032	0.020	14.245	-0.332	-0.332	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.002	-0.004	10.032	-0.266	-0.266	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.041	0.022	5.828	0.857	0.857	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.833	0.896	7.004	16.771	16.771	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.029	-0.030	2.367	-11.172	-4.636	5.617	-2.512	-9.641	0.003
42	A	42	VAL	0	0.005	0.003	3.485	-9.408	-8.204	0.023	-0.408	-0.819	-0.002
43	A	43	ILE	0	-0.061	-0.039	5.037	-3.956	-3.684	-0.001	-0.010	-0.261	0.000
44	A	44	CYS	0	-0.069	-0.011	2.365	1.400	3.864	1.850	-0.943	-3.370	0.006
45	A	45	THR	0	-0.056	-0.063	2.550	-15.187	-12.489	3.339	-1.887	-4.150	-0.018
46	A	46	SER	0	-0.006	-0.035	2.013	-2.237	0.139	6.172	-2.429	-6.119	-0.005
47	A	47	GLU	-1	-0.922	-0.946	3.221	-24.618	-26.525	0.268	2.787	-1.148	0.000
48	A	48	ASP	-1	-0.813	-0.881	5.723	-25.507	-25.507	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.032	-0.011	2.533	-1.583	1.005	1.647	-1.138	-3.096	0.009
50	A	50	LEU	0	-0.014	-0.006	4.391	0.125	0.380	0.001	-0.035	-0.221	0.000
51	A	51	ASN	0	-0.033	-0.031	7.519	0.677	0.677	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.036	0.047	4.603	0.416	0.539	-0.001	-0.005	-0.117	0.000
53	A	53	ASN	0	0.027	0.004	7.729	0.626	0.626	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.031	-0.036	3.408	-1.180	-0.669	0.009	-0.086	-0.433	0.000
55	A	55	GLU	-1	-0.928	-0.956	9.800	-13.809	-13.809	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.822	-0.902	12.958	-15.850	-15.850	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.047	-0.025	7.215	-0.140	-0.140	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.020	-0.016	11.184	-0.799	-0.799	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.009	0.009	12.831	0.326	0.326	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.789	0.887	12.942	17.749	17.749	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.871	0.956	7.269	28.329	28.329	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.002	-0.004	13.586	1.651	1.651	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.025	0.010	14.933	-1.361	-1.361	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.026	0.006	16.013	-0.528	-0.528	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.047	-0.017	11.295	-0.550	-0.550	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.012	0.008	10.314	-2.633	-2.633	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.006	0.020	10.798	1.903	1.903	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.040	0.012	12.078	-1.487	-1.487	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.006	-0.006	12.836	-0.259	-0.259	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.072	0.036	15.982	-0.477	-0.477	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.010	0.005	18.278	0.838	0.838	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.026	-0.020	18.205	-1.236	-1.236	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	-0.001	20.461	0.248	0.248	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.033	-0.013	16.644	-0.483	-0.483	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.008	-0.002	18.197	0.868	0.868	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.910	0.943	18.507	11.667	11.667	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	0.009	16.195	0.495	0.495	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.075	-0.052	19.500	0.223	0.223	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.003	0.000	20.212	0.644	0.644	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.026	-0.022	15.351	-0.694	-0.694	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	0.004	16.834	0.714	0.714	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.011	0.008	11.805	-1.221	-1.221	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.040	-0.014	13.862	0.935	0.935	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.016	-0.004	12.625	-0.241	-0.241	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.038	-0.016	7.140	-0.570	-0.570	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	0.016	8.215	-1.437	-1.437	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.021	10.533	0.410	0.410	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.895	0.958	13.069	13.039	13.039	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.007	-0.006	12.906	0.132	0.132	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.846	0.918	17.220	11.914	11.914	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.008	19.551	-0.449	-0.449	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.857	-0.925	22.152	-12.113	-12.113	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.020	-0.007	24.491	0.621	0.621	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.010	-0.003	24.891	-0.421	-0.421	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.022	-0.020	21.868	0.469	0.469	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.001	0.007	25.454	0.332	0.332	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.907	0.957	23.925	12.209	12.209	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.015	0.023	23.981	-0.303	-0.303	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.038	-0.006	22.642	0.419	0.419	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.929	0.951	25.710	8.257	8.257	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.079	-0.055	21.947	-0.195	-0.195	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.835	0.896	23.029	9.172	9.172	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.003	0.015	18.610	-0.281	-0.281	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.013	-0.012	19.869	0.292	0.292	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.778	0.876	13.728	11.362	11.362	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.002	0.013	16.217	0.402	0.402	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.053	0.014	18.854	-0.183	-0.183	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.004	-0.003	18.487	-0.091	-0.091	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.054	0.029	19.576	0.311	0.311	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.011	0.021	20.409	0.102	0.102	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.010	-0.023	18.023	-0.309	-0.309	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.013	0.004	12.179	0.043	0.043	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.024	0.020	15.802	0.023	0.023	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.016	9.307	-0.181	-0.181	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.010	12.725	0.173	0.173	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.051	0.046	8.426	-0.569	-0.569	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.056	-0.014	9.211	0.484	0.484	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.044	0.017	6.099	-0.767	-0.767	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	-0.003	9.425	-1.178	-1.178	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.029	0.016	11.606	0.973	0.973	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.074	-0.029	13.987	1.708	1.708	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.020	-0.037	13.653	-0.497	-0.497	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.059	-0.017	11.334	-0.056	-0.056	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.025	0.003	12.800	0.492	0.492	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.023	-0.010	12.925	-0.255	-0.255	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.008	-0.009	7.289	0.424	0.424	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.013	0.003	14.267	-0.303	-0.303	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.028	0.001	11.433	-0.254	-0.254	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.041	0.027	14.165	0.312	0.312	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.036	0.013	13.221	-0.467	-0.467	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.715	0.817	14.132	10.505	10.505	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.027	0.019	16.706	-0.184	-0.184	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.030	0.011	15.174	-0.110	-0.110	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.002	-0.004	13.729	-0.390	-0.390	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.015	-0.002	11.011	-0.509	-0.509	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.013	-0.003	8.734	0.445	0.445	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.882	0.945	9.126	10.856	10.856	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.039	0.029	7.266	0.347	0.347	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.012	-0.014	6.270	-0.596	-0.596	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.036	-0.020	2.694	-0.796	0.827	0.550	-0.634	-1.539	0.005
141	A	141	LEU	0	0.067	0.046	2.556	-7.201	-5.401	1.141	-1.081	-1.860	-0.012
142	A	142	ASN	0	0.049	0.012	2.627	-0.365	3.671	1.703	-1.532	-4.206	-0.006
143	A	143	GLY	0	0.015	0.012	4.445	-1.260	-0.858	0.010	-0.054	-0.358	0.001
144	A	144	SER	0	0.022	0.016	3.318	1.468	2.532	0.130	-0.378	-0.816	0.002
145	A	145	CYS	0	-0.058	0.021	2.768	-1.561	0.227	3.069	-1.410	-3.447	0.013
146	A	146	GLY	0	0.052	0.009	4.798	-2.304	-2.164	-0.001	-0.016	-0.122	0.000
147	A	147	SER	0	-0.054	-0.022	7.352	0.663	0.663	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.007	-0.010	9.124	0.296	0.296	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.021	11.735	0.235	0.235	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.025	-0.032	13.718	0.045	0.045	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.037	0.015	17.482	0.334	0.334	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.030	-0.008	20.850	-0.141	-0.141	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.800	-0.886	23.922	-8.642	-8.642	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.015	-0.002	27.433	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.856	-0.923	28.663	-8.607	-8.607	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.010	0.020	25.506	-0.227	-0.227	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.010	0.009	20.082	0.065	0.065	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.001	0.004	21.694	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.040	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	15.531	0.212	0.212	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.002	0.024	6.879	-0.260	-0.260	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.008	0.022	8.867	-0.448	-0.448	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.010	-0.003	1.990	-14.632	-16.637	9.517	-3.141	-4.371	0.036
164	A	164	HIS	0	-0.002	0.003	3.130	-4.366	-3.178	0.030	-0.387	-0.830	-0.001
165	A	165	MET	0	-0.005	0.006	1.938	-17.761	-16.062	12.099	-5.473	-8.326	-0.024
166	A	166	GLU	-1	-0.843	-0.907	2.652	-33.837	-30.094	5.693	-1.521	-7.916	-0.015
167	A	167	LEU	0	-0.022	-0.002	4.637	-2.027	-1.578	0.006	-0.072	-0.383	0.000
168	A	168	PRO	0	0.048	0.011	7.258	-0.571	-0.571	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.053	-0.018	9.327	-0.195	-0.195	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.039	0.032	6.298	0.519	0.519	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.043	0.007	6.487	0.022	0.022	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.057	-0.050	2.950	0.833	1.978	0.082	-0.334	-0.893	0.001
173	A	173	ALA	0	0.049	0.020	6.334	0.145	0.145	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.018	-0.006	6.443	-0.614	-0.614	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.038	-0.009	7.598	0.101	0.101	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.740	-0.848	10.010	-12.214	-12.214	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.001	-0.010	12.451	-0.759	-0.759	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.856	-0.894	14.694	-11.725	-11.725	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.017	0.007	10.968	-0.148	-0.148	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.021	-0.021	10.748	-0.599	-0.599	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.058	0.003	4.077	-0.155	0.015	0.000	-0.014	-0.156	0.000
182	A	182	TYR	0	-0.060	-0.011	10.256	0.962	0.962	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.077	0.030	11.074	-0.376	-0.376	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.065	-0.020	11.772	-0.287	-0.287	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.015	-0.007	6.952	-0.127	-0.127	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.017	-0.010	5.873	0.282	0.282	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.706	-0.781	2.307	-22.011	-21.092	1.209	-0.737	-1.391	0.001
188	A	188	ARG	1	0.923	0.969	2.580	13.243	14.419	0.927	-0.102	-2.001	-0.010
189	A	189	GLN	0	0.006	0.019	3.400	-0.366	-0.021	-0.004	0.197	-0.538	0.000
190	A	190	THR	0	-0.015	-0.015	5.746	0.834	0.834	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.000	-0.007	8.527	-0.492	-0.492	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.005	0.010	4.527	1.232	1.307	-0.001	-0.001	-0.073	0.000
193	A	193	ALA	0	0.033	0.000	9.598	-0.568	-0.568	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.008	0.000	11.660	0.326	0.326	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.015	0.014	13.219	0.208	0.208	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.008	-0.006	16.579	-0.072	-0.072	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.782	-0.906	16.841	-10.554	-10.554	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.016	0.010	19.592	0.178	0.178	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.003	0.001	20.986	-0.268	-0.268	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.034	-0.011	19.510	0.209	0.209	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.019	-0.027	23.863	0.040	0.040	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.021	0.007	26.709	0.140	0.140	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.018	0.013	21.927	0.289	0.289	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.004	0.019	25.187	0.067	0.067	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.010	26.975	0.144	0.144	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.017	27.494	0.146	0.146	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.017	-0.018	25.759	0.144	0.144	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.001	-0.005	28.076	0.086	0.086	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.002	-0.028	31.288	0.114	0.114	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.052	0.025	29.189	0.107	0.107	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.006	-0.005	30.758	0.075	0.075	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.014	0.007	32.203	0.129	0.129	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.027	0.004	33.473	0.150	0.150	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.057	-0.037	31.507	0.074	0.074	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.006	0.010	34.631	0.009	0.009	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.866	-0.926	32.426	-6.851	-6.851	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.932	0.929	35.729	5.910	5.910	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.046	-0.029	32.756	0.159	0.159	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.008	0.003	33.827	0.086	0.086	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.007	0.018	37.232	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.057	-0.035	39.653	0.164	0.164	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.983	0.994	42.625	5.196	5.196	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.042	-0.013	43.227	0.129	0.129	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	0.029	42.614	-0.082	-0.082	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.048	-0.016	38.849	0.065	0.065	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.003	-0.029	42.294	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.082	0.028	36.246	-0.071	-0.071	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.008	-0.002	38.256	-0.189	-0.189	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.814	-0.882	39.272	-5.832	-5.832	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.073	-0.041	32.140	-0.050	-0.050	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.050	0.016	34.263	-0.225	-0.225	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.001	0.007	34.698	-0.127	-0.127	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.032	-0.011	34.070	-0.074	-0.074	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.018	0.006	30.894	-0.133	-0.133	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.016	-0.002	30.412	-0.136	-0.136	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.894	0.969	30.797	6.533	6.533	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.016	-0.014	29.158	0.021	0.021	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.044	-0.023	23.164	-0.111	-0.111	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.022	-0.005	25.389	-0.200	-0.200	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.865	-0.904	24.102	-8.498	-8.498	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.017	-0.006	27.662	0.162	0.162	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.002	0.009	30.476	-0.115	-0.115	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.018	-0.013	32.125	0.196	0.196	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.005	-0.027	34.525	0.031	0.031	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.873	-0.930	32.312	-7.155	-7.155	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.053	0.029	28.634	0.114	0.114	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.035	-0.019	32.895	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.838	-0.920	36.087	-6.248	-6.248	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.040	-0.015	30.437	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.058	-0.028	30.890	-0.047	-0.047	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.023	0.022	34.355	0.095	0.095	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.013	-0.019	35.576	0.117	0.117	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.048	0.030	31.236	0.069	0.069	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.060	-0.042	35.952	0.122	0.122	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.033	-0.026	38.612	0.121	0.121	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.076	-0.043	36.259	0.047	0.047	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.036	-0.036	36.886	0.079	0.079	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.010	0.011	40.098	0.087	0.087	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.016	0.008	38.765	0.090	0.090	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.052	0.054	39.704	-0.117	-0.117	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.082	0.043	35.504	-0.036	-0.036	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.008	-0.013	37.615	-0.068	-0.068	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.864	-0.917	39.808	-5.761	-5.761	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.048	0.029	34.489	-0.033	-0.033	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.075	-0.043	35.360	-0.127	-0.127	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.003	-0.001	36.443	-0.056	-0.056	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.018	-0.028	36.132	0.042	0.042	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.023	-0.001	29.829	-0.064	-0.064	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.890	0.945	33.492	6.059	6.059	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.842	-0.923	35.696	-6.107	-6.107	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.051	-0.020	31.828	-0.042	-0.042	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.047	-0.016	28.976	-0.107	-0.107	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.133	-0.061	32.379	-0.058	-0.058	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.045	-0.025	35.526	0.057	0.057	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.006	0.021	32.060	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.005	-0.003	28.206	0.143	0.143	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.074	-0.037	33.307	0.134	0.134	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.015	0.003	33.060	0.106	0.106	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.882	0.966	33.729	6.365	6.365	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.028	0.008	29.111	-0.130	-0.130	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.032	-0.009	29.228	0.200	0.200	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.016	0.018	27.575	-0.225	-0.225	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.023	0.002	26.712	-0.220	-0.220	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.034	-0.021	23.102	-0.211	-0.211	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.028	-0.003	25.282	0.264	0.264	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.054	-0.024	20.770	0.075	0.075	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.001	-0.010	25.290	0.035	0.035	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.802	-0.870	20.780	-9.455	-9.455	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.722	-0.814	20.059	-9.182	-9.182	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.787	-0.877	15.668	-10.792	-10.792	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.017	-0.016	19.967	-0.199	-0.199	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.001	-0.006	22.604	0.273	0.273	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.050	0.002	24.952	0.065	0.065	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.014	0.009	25.529	0.124	0.124	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.702	-0.807	22.426	-8.992	-8.992	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.006	-0.007	25.784	0.018	0.018	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.002	0.001	28.461	0.100	0.100	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.900	0.964	25.844	8.533	8.533	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.064	-0.052	24.316	0.084	0.084	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.081	-0.024	28.944	0.037	0.037	0.000	0.000	0.000	0.000
301	A	301	SER	-1	-0.852	-0.903	31.991	-6.585	-6.585	0.000	0.000	0.000	0.000
302	A	507	HOH	0	-0.023	-0.006	23.537	0.024	0.024	0.000	0.000	0.000	0.000
303	A	508	HOH	0	0.002	-0.006	17.312	-0.219	-0.219	0.000	0.000	0.000	0.000
304	A	513	HOH	0	-0.009	-0.011	38.830	0.044	0.044	0.000	0.000	0.000	0.000
305	A	515	HOH	0	-0.041	-0.046	19.102	-0.074	-0.074	0.000	0.000	0.000	0.000
306	A	517	HOH	0	-0.025	-0.017	20.694	-0.058	-0.058	0.000	0.000	0.000	0.000
307	A	525	HOH	0	-0.014	-0.025	12.119	0.008	0.008	0.000	0.000	0.000	0.000
308	A	529	HOH	0	-0.007	-0.010	8.492	1.000	1.000	0.000	0.000	0.000	0.000
309	A	530	HOH	0	-0.018	-0.040	24.052	-0.097	-0.097	0.000	0.000	0.000	0.000
310	A	531	HOH	0	0.002	-0.014	39.775	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	533	HOH	0	-0.060	-0.051	23.577	0.058	0.058	0.000	0.000	0.000	0.000
312	A	536	HOH	0	-0.041	-0.046	13.536	-0.185	-0.185	0.000	0.000	0.000	0.000
313	A	545	HOH	0	-0.063	-0.053	22.766	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	555	HOH	0	-0.018	-0.017	13.780	0.050	0.050	0.000	0.000	0.000	0.000
315	A	560	HOH	0	-0.039	-0.028	23.131	0.102	0.102	0.000	0.000	0.000	0.000
316	A	564	HOH	0	-0.022	-0.032	10.123	-0.212	-0.212	0.000	0.000	0.000	0.000
317	A	567	HOH	0	-0.015	-0.017	22.936	-0.021	-0.021	0.000	0.000	0.000	0.000
318	A	568	HOH	0	-0.012	-0.010	13.441	0.234	0.234	0.000	0.000	0.000	0.000
319	A	569	HOH	0	-0.036	-0.034	28.161	-0.083	-0.083	0.000	0.000	0.000	0.000
320	A	571	HOH	0	-0.026	-0.033	20.270	-0.051	-0.051	0.000	0.000	0.000	0.000
321	A	577	HOH	0	-0.035	-0.036	4.963	-0.670	-0.670	0.000	0.000	0.000	0.000
322	A	585	HOH	0	0.034	0.021	17.934	-0.246	-0.246	0.000	0.000	0.000	0.000
323	A	586	HOH	0	-0.001	-0.011	13.584	-0.045	-0.045	0.000	0.000	0.000	0.000
324	A	591	HOH	0	-0.017	-0.013	21.125	0.114	0.114	0.000	0.000	0.000	0.000
325	A	601	HOH	0	-0.005	-0.009	24.377	0.014	0.014	0.000	0.000	0.000	0.000
326	A	607	HOH	0	-0.036	-0.030	7.215	0.433	0.433	0.000	0.000	0.000	0.000
327	A	609	HOH	0	-0.006	-0.043	6.769	0.332	0.332	0.000	0.000	0.000	0.000
328	A	610	HOH	0	-0.028	-0.032	21.176	-0.118	-0.118	0.000	0.000	0.000	0.000
329	A	612	HOH	0	0.032	-0.004	3.474	-0.757	-0.057	0.014	-0.292	-0.423	0.002
330	A	614	HOH	0	-0.006	-0.012	19.789	0.090	0.090	0.000	0.000	0.000	0.000
331	A	618	HOH	0	-0.015	-0.017	18.569	-0.097	-0.097	0.000	0.000	0.000	0.000
332	A	619	HOH	0	0.032	0.001	11.990	-0.136	-0.136	0.000	0.000	0.000	0.000
333	A	624	HOH	0	0.001	-0.008	10.194	-0.016	-0.016	0.000	0.000	0.000	0.000
334	A	630	HOH	0	0.025	0.025	17.126	-0.144	-0.144	0.000	0.000	0.000	0.000
335	A	632	HOH	0	-0.001	-0.003	21.279	0.112	0.112	0.000	0.000	0.000	0.000
336	A	633	HOH	0	-0.002	-0.004	8.430	0.255	0.255	0.000	0.000	0.000	0.000
337	A	636	HOH	0	-0.009	-0.014	22.452	0.086	0.086	0.000	0.000	0.000	0.000
338	A	637	HOH	0	-0.011	-0.022	26.338	0.038	0.038	0.000	0.000	0.000	0.000
339	A	650	HOH	0	-0.018	-0.012	21.859	0.026	0.026	0.000	0.000	0.000	0.000
340	A	654	HOH	0	-0.009	-0.012	14.764	-0.074	-0.074	0.000	0.000	0.000	0.000
341	A	668	HOH	0	0.043	0.023	20.423	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)