FMO DATABASE

FMODB ID: 8JYZY

Calculation Name: 7LBR-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-[(azetidin-3-yl)amino]-n-[(1r)-1-{3-[5-({[(1s,3r)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide

Ligand 3-letter code: XT7

Ligand of Interest (LOI): XT7

Structure Source: PDB

PDB ID: 7LBR

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-03-24

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	359
LigandResidueName	XT7
LigandFragmentNumber	359
LigandCharge	XT7=2
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4899962.967467
FMO2-HF: Nuclear repulsion	4767021.527918
FMO2-HF: Total energy	-132941.439549
FMO2-MP2: Total energy	-133319.32797

3D Structure Molmil

Snapshot

Ligand structure

XT7

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.
-266.329	-224.394	107.988	-50.333	-99.591	0.308

Interactive mode: IFIE and PIEDA for fragment #359(A:404:XT7 )

Summations of interaction energy for fragment #359(A:404:XT7 )

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.
-266.329	-224.394	107.988	-50.333	-99.591	-0.308

Interaction energy analysis for fragmet #359(A:404:XT7 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.692 / q_NPA : 1.847

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	0	SER	0	0.001	-0.003	51.240	-0.001	-0.001	0.000	0.000	0.000	0.000
2	A	1	GLU	-1	-0.884	-0.927	51.365	-11.125	-11.125	0.000	0.000	0.000	0.000
3	A	2	VAL	0	0.028	0.017	48.612	-0.173	-0.173	0.000	0.000	0.000	0.000
4	A	3	ARG	1	0.837	0.906	47.635	11.599	11.599	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.006	-0.018	45.780	-0.111	-0.111	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.032	-0.002	40.371	0.141	0.141	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.909	0.955	43.301	12.419	12.419	0.000	0.000	0.000	0.000
8	A	7	VAL	0	0.001	-0.002	37.705	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.008	0.004	36.757	0.322	0.322	0.000	0.000	0.000	0.000
10	A	9	THR	0	0.018	0.012	34.024	-0.237	-0.237	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.035	0.006	30.139	0.038	0.038	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.036	0.019	27.782	-0.377	-0.377	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.723	-0.835	26.978	-19.096	-19.096	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.087	-0.044	28.466	0.088	0.088	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.047	-0.011	29.618	0.155	0.155	0.000	0.000	0.000	0.000
16	A	15	ASN	0	-0.027	-0.024	32.471	0.989	0.989	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.044	-0.008	33.882	-0.307	-0.307	0.000	0.000	0.000	0.000
18	A	17	HIS	0	-0.023	-0.017	34.622	0.804	0.804	0.000	0.000	0.000	0.000
19	A	18	THR	0	-0.057	-0.033	38.479	-0.051	-0.051	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.002	0.010	38.040	0.352	0.352	0.000	0.000	0.000	0.000
21	A	20	VAL	0	-0.037	-0.026	41.297	0.071	0.071	0.000	0.000	0.000	0.000
22	A	21	VAL	0	-0.003	0.009	38.858	-0.090	-0.090	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.729	-0.864	42.288	-12.347	-12.347	0.000	0.000	0.000	0.000
24	A	23	MET	0	-0.053	-0.028	42.332	-0.236	-0.236	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.073	-0.054	43.274	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	25	MET	0	-0.086	-0.035	40.869	-0.241	-0.241	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.048	-0.048	35.730	-0.205	-0.205	0.000	0.000	0.000	0.000
28	A	27	TYR	0	0.078	0.010	33.979	0.255	0.255	0.000	0.000	0.000	0.000
29	A	28	GLY	0	0.007	-0.002	33.301	0.009	0.009	0.000	0.000	0.000	0.000
30	A	29	GLN	0	-0.085	-0.027	34.071	-0.129	-0.129	0.000	0.000	0.000	0.000
31	A	30	GLN	0	-0.028	-0.005	37.217	0.464	0.464	0.000	0.000	0.000	0.000
32	A	31	PHE	0	0.021	-0.012	34.040	0.131	0.131	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.026	0.039	32.358	-0.302	-0.302	0.000	0.000	0.000	0.000
34	A	33	PRO	0	-0.038	-0.045	27.370	0.133	0.133	0.000	0.000	0.000	0.000
35	A	34	THR	0	0.021	0.021	29.360	0.152	0.152	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.037	-0.024	24.509	-0.326	-0.326	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.004	0.012	28.121	0.329	0.329	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.836	-0.913	26.550	-20.242	-20.242	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.070	0.034	23.453	-0.478	-0.478	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.060	-0.021	23.927	-0.465	-0.465	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.813	-0.888	25.283	-19.249	-19.249	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.006	-0.004	27.132	0.314	0.314	0.000	0.000	0.000	0.000
43	A	42	THR	0	0.024	0.000	28.648	0.692	0.692	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.929	0.958	31.217	17.495	17.495	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.028	-0.010	31.720	0.312	0.312	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.932	0.977	35.120	13.785	13.785	0.000	0.000	0.000	0.000
47	A	46	PRO	0	0.021	0.017	38.218	-0.162	-0.162	0.000	0.000	0.000	0.000
48	A	47	HIS	0	-0.008	-0.003	35.776	0.216	0.216	0.000	0.000	0.000	0.000
49	A	48	ASN	0	0.088	0.022	40.258	0.015	0.015	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.022	-0.010	38.440	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	50	HIS	0	0.039	0.038	35.887	-0.199	-0.199	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.807	-0.885	38.466	-13.050	-13.050	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.024	-0.012	40.505	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.826	0.918	34.977	15.084	15.084	0.000	0.000	0.000	0.000
55	A	54	THR	0	0.027	0.007	32.056	0.411	0.411	0.000	0.000	0.000	0.000
56	A	55	PHE	0	-0.058	-0.030	31.443	-0.370	-0.370	0.000	0.000	0.000	0.000
57	A	56	TYR	0	0.031	0.007	26.622	0.123	0.123	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.002	-0.003	29.247	0.154	0.154	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.001	-0.009	25.346	-0.487	-0.487	0.000	0.000	0.000	0.000
60	A	59	PRO	0	0.003	0.008	27.020	0.508	0.508	0.000	0.000	0.000	0.000
61	A	60	ASN	0	-0.029	-0.020	29.893	-0.260	-0.260	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.815	-0.916	32.656	-15.400	-15.400	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.810	-0.915	33.005	-16.535	-16.535	0.000	0.000	0.000	0.000
64	A	63	THR	0	0.002	0.012	33.368	-0.195	-0.195	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.007	0.010	31.375	-0.506	-0.506	0.000	0.000	0.000	0.000
66	A	65	ARG	1	0.810	0.879	28.846	16.475	16.475	0.000	0.000	0.000	0.000
67	A	66	VAL	0	0.005	0.017	28.280	-0.762	-0.762	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.765	-0.870	29.322	-17.257	-17.257	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.009	-0.009	25.751	-0.598	-0.598	0.000	0.000	0.000	0.000
70	A	69	PHE	0	-0.035	-0.014	22.963	-0.953	-0.953	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.904	-0.965	24.843	-18.534	-18.534	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.036	-0.031	25.199	-0.708	-0.708	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.070	-0.066	20.793	-1.091	-1.091	0.000	0.000	0.000	0.000
74	A	73	HIS	0	-0.053	-0.006	20.195	-1.563	-1.563	0.000	0.000	0.000	0.000
75	A	74	THR	0	0.003	-0.003	17.984	-0.810	-0.810	0.000	0.000	0.000	0.000
76	A	75	THR	0	0.058	0.020	20.464	0.763	0.763	0.000	0.000	0.000	0.000
77	A	76	ASP	-1	-0.840	-0.874	17.095	-27.928	-27.928	0.000	0.000	0.000	0.000
78	A	77	PRO	0	0.023	-0.004	20.065	0.059	0.059	0.000	0.000	0.000	0.000
79	A	78	SER	0	-0.061	-0.034	18.236	0.108	0.108	0.000	0.000	0.000	0.000
80	A	79	PHE	0	-0.002	-0.002	16.189	-0.473	-0.473	0.000	0.000	0.000	0.000
81	A	80	LEU	0	0.035	0.019	19.217	-0.636	-0.636	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.044	0.024	21.582	0.059	0.059	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.799	0.878	14.124	32.082	32.082	0.000	0.000	0.000	0.000
84	A	83	TYR	0	0.033	0.016	17.443	-0.911	-0.911	0.000	0.000	0.000	0.000
85	A	84	MET	0	-0.032	0.010	18.762	0.172	0.172	0.000	0.000	0.000	0.000
86	A	85	SER	0	-0.001	-0.006	18.179	0.221	0.221	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.016	-0.002	15.311	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	87	LEU	0	0.036	0.016	16.778	-0.083	-0.083	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.019	-0.018	19.747	0.912	0.912	0.000	0.000	0.000	0.000
90	A	89	HIS	0	0.012	0.003	16.680	0.862	0.862	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.028	0.007	15.306	0.682	0.682	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.791	0.882	17.934	20.842	20.842	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.834	0.923	20.599	23.197	23.197	0.000	0.000	0.000	0.000
94	A	93	TRP	0	-0.079	-0.033	12.174	-0.179	-0.179	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.892	0.946	19.013	22.503	22.503	0.000	0.000	0.000	0.000
96	A	95	TYR	0	0.017	-0.020	16.848	-1.674	-1.674	0.000	0.000	0.000	0.000
97	A	96	PRO	0	-0.006	0.021	19.119	0.895	0.895	0.000	0.000	0.000	0.000
98	A	97	GLN	0	0.105	0.054	21.037	-1.255	-1.255	0.000	0.000	0.000	0.000
99	A	98	VAL	0	-0.020	-0.011	19.648	0.612	0.612	0.000	0.000	0.000	0.000
100	A	99	ASN	0	0.004	0.002	21.480	-1.060	-1.060	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.014	0.003	23.507	-0.067	-0.067	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.027	0.009	18.855	0.245	0.245	0.000	0.000	0.000	0.000
103	A	102	THR	0	0.002	-0.010	19.528	0.288	0.288	0.000	0.000	0.000	0.000
104	A	103	SER	0	0.008	-0.009	16.283	-1.877	-1.877	0.000	0.000	0.000	0.000
105	A	104	ILE	0	-0.012	-0.011	12.925	0.975	0.975	0.000	0.000	0.000	0.000
106	A	105	LYS	1	0.931	0.991	15.067	23.351	23.351	0.000	0.000	0.000	0.000
107	A	106	TRP	0	0.001	0.016	9.409	1.425	1.425	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.021	0.002	12.737	1.997	1.997	0.000	0.000	0.000	0.000
109	A	108	ASP	-1	-0.804	-0.870	12.065	-31.414	-31.414	0.000	0.000	0.000	0.000
110	A	109	ASN	0	0.012	0.009	6.694	-1.935	-1.935	0.000	0.000	0.000	0.000
111	A	110	ASN	0	0.055	0.033	7.176	-4.291	-4.291	0.000	0.000	0.000	0.000
112	A	111	CYS	0	-0.002	0.028	6.755	-0.925	-0.925	0.000	0.000	0.000	0.000
113	A	112	TYR	0	-0.008	-0.010	4.545	-0.966	-0.771	-0.001	-0.014	-0.181	0.000
114	A	113	LEU	0	0.033	0.022	6.656	0.415	0.415	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.001	0.007	9.978	1.567	1.567	0.000	0.000	0.000	0.000
116	A	115	THR	0	0.011	0.000	8.282	1.568	1.568	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.019	0.020	10.089	1.050	1.050	0.000	0.000	0.000	0.000
118	A	117	LEU	0	0.010	-0.005	11.590	1.777	1.777	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.004	0.002	14.143	1.884	1.884	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.006	-0.013	11.874	1.085	1.085	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.019	-0.016	14.328	1.431	1.431	0.000	0.000	0.000	0.000
122	A	121	GLN	0	-0.052	-0.019	16.661	2.461	2.461	0.000	0.000	0.000	0.000
123	A	122	GLN	0	-0.063	-0.023	16.277	1.863	1.863	0.000	0.000	0.000	0.000
124	A	123	ILE	0	-0.076	-0.029	15.187	0.912	0.912	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.959	-0.974	19.231	-22.627	-22.627	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.014	-0.018	16.874	-0.781	-0.781	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.938	0.982	21.269	22.173	22.173	0.000	0.000	0.000	0.000
128	A	127	PHE	0	0.004	-0.007	16.212	-0.518	-0.518	0.000	0.000	0.000	0.000
129	A	128	ASN	0	0.003	-0.014	20.334	1.825	1.825	0.000	0.000	0.000	0.000
130	A	129	PRO	0	0.076	0.036	18.845	0.880	0.880	0.000	0.000	0.000	0.000
131	A	130	PRO	0	-0.010	-0.001	22.166	-0.503	-0.503	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.048	0.058	21.576	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	132	LEU	0	-0.025	-0.019	16.664	-0.241	-0.241	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.034	-0.013	20.835	0.374	0.374	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.784	-0.862	23.853	-20.512	-20.512	0.000	0.000	0.000	0.000
136	A	135	ALA	0	-0.037	-0.023	21.387	0.264	0.264	0.000	0.000	0.000	0.000
137	A	136	TYR	0	-0.005	-0.010	20.334	-0.301	-0.301	0.000	0.000	0.000	0.000
138	A	137	TYR	0	-0.015	-0.015	22.172	0.047	0.047	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.872	0.905	24.746	20.787	20.787	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.008	-0.008	19.864	0.124	0.124	0.000	0.000	0.000	0.000
141	A	140	ARG	1	0.896	0.960	21.964	22.354	22.354	0.000	0.000	0.000	0.000
142	A	141	ALA	0	-0.031	0.000	23.607	0.274	0.274	0.000	0.000	0.000	0.000
143	A	142	GLY	0	0.034	0.018	23.254	0.627	0.627	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-0.900	-0.914	23.533	-20.213	-20.213	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.027	0.001	18.571	-0.108	-0.108	0.000	0.000	0.000	0.000
146	A	145	ALA	0	0.010	0.023	18.863	-1.141	-1.141	0.000	0.000	0.000	0.000
147	A	146	ASN	0	0.043	0.019	18.883	-0.865	-0.865	0.000	0.000	0.000	0.000
148	A	147	PHE	0	0.052	0.032	17.161	-0.930	-0.930	0.000	0.000	0.000	0.000
149	A	148	CYS	0	-0.012	-0.014	14.616	-1.740	-1.740	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.008	0.012	14.210	-1.839	-1.839	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.012	0.009	15.921	-0.936	-0.936	0.000	0.000	0.000	0.000
152	A	151	ILE	0	-0.001	0.008	11.142	-1.380	-1.380	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.014	0.002	9.777	-2.236	-2.236	0.000	0.000	0.000	0.000
154	A	153	ALA	0	0.022	0.019	11.650	-1.762	-1.762	0.000	0.000	0.000	0.000
155	A	154	TYR	0	-0.027	-0.046	13.189	-0.497	-0.497	0.000	0.000	0.000	0.000
156	A	155	CYS	0	-0.074	-0.025	8.052	-1.542	-1.542	0.000	0.000	0.000	0.000
157	A	156	ASN	0	-0.074	-0.035	8.375	-3.241	-3.241	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.824	0.931	4.787	62.829	62.951	-0.001	-0.003	-0.118	0.000
159	A	158	THR	0	0.003	-0.005	8.836	4.241	4.241	0.000	0.000	0.000	0.000
160	A	159	VAL	0	0.010	0.008	9.555	-2.401	-2.401	0.000	0.000	0.000	0.000
161	A	160	GLY	0	-0.013	-0.002	10.438	1.277	1.277	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.877	-0.913	5.390	-51.980	-51.980	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.023	0.012	2.223	-2.224	-1.057	1.411	-0.529	-2.050	-0.001
164	A	163	GLY	0	0.059	0.027	2.532	-9.596	-7.270	1.779	-1.525	-2.581	-0.022
165	A	164	ASP	-1	-0.785	-0.873	1.834	-125.866	-123.131	20.102	-8.020	-14.817	-0.071
166	A	165	VAL	0	0.029	0.011	3.863	3.265	3.779	0.127	0.235	-0.876	0.003
167	A	166	ARG	1	0.850	0.912	3.675	80.458	81.036	0.001	-0.055	-0.525	0.000
168	A	167	GLU	-1	-0.828	-0.887	1.616	-143.375	-145.207	18.863	-10.531	-6.500	-0.112
169	A	168	THR	0	-0.001	-0.017	4.990	8.435	8.567	-0.001	-0.006	-0.126	0.000
170	A	169	MET	0	-0.030	-0.017	7.916	5.201	5.201	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.019	-0.004	7.208	3.985	3.985	0.000	0.000	0.000	0.000
172	A	171	TYR	0	-0.006	-0.006	5.784	5.477	5.477	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.001	-0.007	10.054	3.673	3.673	0.000	0.000	0.000	0.000
174	A	173	PHE	0	-0.008	-0.029	12.246	2.521	2.521	0.000	0.000	0.000	0.000
175	A	174	GLN	0	-0.014	-0.008	9.799	-0.717	-0.717	0.000	0.000	0.000	0.000
176	A	175	HIS	0	0.001	0.021	13.646	2.716	2.716	0.000	0.000	0.000	0.000
177	A	176	ALA	0	-0.001	-0.004	16.712	1.413	1.413	0.000	0.000	0.000	0.000
178	A	177	ASN	0	-0.059	-0.023	18.909	-0.163	-0.163	0.000	0.000	0.000	0.000
179	A	178	LEU	0	0.035	0.004	16.675	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	179	ASP	-1	-0.807	-0.882	20.792	-23.593	-23.593	0.000	0.000	0.000	0.000
181	A	180	SER	0	-0.053	-0.030	23.294	0.109	0.109	0.000	0.000	0.000	0.000
182	A	181	CYS	0	-0.050	-0.002	20.561	0.082	0.082	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.827	0.883	22.151	20.538	20.538	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.806	0.920	15.655	31.617	31.617	0.000	0.000	0.000	0.000
185	A	184	VAL	0	-0.009	-0.001	22.448	0.161	0.161	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.006	0.002	19.060	-0.395	-0.395	0.000	0.000	0.000	0.000
187	A	186	ASN	0	0.045	0.011	23.755	0.667	0.667	0.000	0.000	0.000	0.000
188	A	187	VAL	0	0.006	0.003	21.780	-0.957	-0.957	0.000	0.000	0.000	0.000
189	A	188	VAL	0	-0.011	-0.005	24.413	0.912	0.912	0.000	0.000	0.000	0.000
190	A	189	CYS	0	-0.054	-0.014	25.720	-0.604	-0.604	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.967	0.967	27.630	20.460	20.460	0.000	0.000	0.000	0.000
192	A	191	THR	0	0.023	0.001	29.776	0.298	0.298	0.000	0.000	0.000	0.000
193	A	192	CYS	0	0.010	-0.012	27.787	0.409	0.409	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.069	0.061	30.550	0.150	0.150	0.000	0.000	0.000	0.000
195	A	194	GLN	0	0.012	-0.005	29.087	-1.018	-1.018	0.000	0.000	0.000	0.000
196	A	195	GLN	0	0.037	0.028	24.804	1.014	1.014	0.000	0.000	0.000	0.000
197	A	196	GLN	0	0.011	-0.002	26.670	-0.833	-0.833	0.000	0.000	0.000	0.000
198	A	197	THR	0	-0.032	-0.013	21.254	0.157	0.157	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.007	-0.009	23.769	-0.077	-0.077	0.000	0.000	0.000	0.000
200	A	199	LEU	0	-0.003	0.006	17.041	0.032	0.032	0.000	0.000	0.000	0.000
201	A	200	LYS	1	0.887	0.924	19.732	23.925	23.925	0.000	0.000	0.000	0.000
202	A	201	GLY	0	0.053	0.039	18.243	-1.094	-1.094	0.000	0.000	0.000	0.000
203	A	202	VAL	0	0.054	0.010	11.719	-0.088	-0.088	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.874	-0.917	13.574	-33.879	-33.879	0.000	0.000	0.000	0.000
205	A	204	ALA	0	-0.038	-0.021	15.064	0.154	0.154	0.000	0.000	0.000	0.000
206	A	205	VAL	0	0.031	0.022	14.973	0.667	0.667	0.000	0.000	0.000	0.000
207	A	206	MET	0	-0.010	0.019	8.441	-0.637	-0.637	0.000	0.000	0.000	0.000
208	A	207	TYR	0	0.013	0.004	11.851	2.297	2.297	0.000	0.000	0.000	0.000
209	A	208	MET	0	-0.028	0.018	4.499	-1.561	-1.357	-0.001	-0.007	-0.197	0.000
210	A	209	GLY	0	-0.021	-0.024	9.407	2.095	2.095	0.000	0.000	0.000	0.000
211	A	210	THR	0	-0.027	-0.023	10.227	1.157	1.157	0.000	0.000	0.000	0.000
212	A	211	LEU	0	0.056	0.050	7.413	0.214	0.214	0.000	0.000	0.000	0.000
213	A	212	SER	0	-0.003	0.026	11.423	1.801	1.801	0.000	0.000	0.000	0.000
214	A	213	TYR	0	0.026	-0.031	15.262	-0.090	-0.090	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.804	-0.917	17.587	-23.681	-23.681	0.000	0.000	0.000	0.000
216	A	215	GLN	0	-0.050	-0.027	16.646	0.953	0.953	0.000	0.000	0.000	0.000
217	A	216	PHE	0	-0.013	-0.007	16.911	0.607	0.607	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.870	0.948	18.884	25.404	25.404	0.000	0.000	0.000	0.000
219	A	218	LYS	1	0.865	0.938	21.673	24.937	24.937	0.000	0.000	0.000	0.000
220	A	219	GLY	0	0.017	0.004	21.723	0.970	0.970	0.000	0.000	0.000	0.000
221	A	220	VAL	0	-0.059	-0.024	16.261	-0.624	-0.624	0.000	0.000	0.000	0.000
222	A	221	GLN	0	-0.024	-0.019	18.079	1.271	1.271	0.000	0.000	0.000	0.000
223	A	222	ILE	0	0.001	0.000	15.579	-1.925	-1.925	0.000	0.000	0.000	0.000
224	A	223	PRO	0	0.017	0.010	15.988	1.452	1.452	0.000	0.000	0.000	0.000
225	A	224	CYS	0	-0.013	0.014	18.906	-0.124	-0.124	0.000	0.000	0.000	0.000
226	A	225	THR	0	0.061	0.013	21.864	-0.268	-0.268	0.000	0.000	0.000	0.000
227	A	226	CYS	0	-0.055	-0.026	23.717	0.160	0.160	0.000	0.000	0.000	0.000
228	A	227	GLY	0	0.067	0.044	22.547	0.417	0.417	0.000	0.000	0.000	0.000
229	A	228	LYS	1	0.915	0.955	23.282	19.775	19.775	0.000	0.000	0.000	0.000
230	A	229	GLN	0	0.007	-0.008	18.642	-1.111	-1.111	0.000	0.000	0.000	0.000
231	A	230	ALA	0	-0.013	-0.002	21.415	1.137	1.137	0.000	0.000	0.000	0.000
232	A	231	THR	0	-0.031	-0.012	21.181	-0.810	-0.810	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.953	0.986	16.135	32.784	32.784	0.000	0.000	0.000	0.000
234	A	233	TYR	0	0.037	0.018	20.772	-0.515	-0.515	0.000	0.000	0.000	0.000
235	A	234	LEU	0	-0.030	-0.001	20.162	0.267	0.267	0.000	0.000	0.000	0.000
236	A	235	VAL	0	-0.034	-0.025	22.849	0.556	0.556	0.000	0.000	0.000	0.000
237	A	236	GLN	0	0.060	0.038	25.294	0.805	0.805	0.000	0.000	0.000	0.000
238	A	237	GLN	0	-0.023	-0.014	20.143	-1.482	-1.482	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.771	-0.860	23.959	-19.792	-19.792	0.000	0.000	0.000	0.000
240	A	239	SER	0	0.030	-0.001	20.251	-0.262	-0.262	0.000	0.000	0.000	0.000
241	A	240	PRO	0	0.073	0.043	21.700	0.154	0.154	0.000	0.000	0.000	0.000
242	A	241	PHE	0	-0.008	0.009	15.779	0.034	0.034	0.000	0.000	0.000	0.000
243	A	242	VAL	0	-0.001	0.021	16.429	0.022	0.022	0.000	0.000	0.000	0.000
244	A	243	MET	0	-0.032	0.005	7.916	0.269	0.269	0.000	0.000	0.000	0.000
245	A	244	MET	0	-0.080	0.012	11.546	-0.094	-0.094	0.000	0.000	0.000	0.000
246	A	245	SER	0	0.027	-0.015	5.944	-0.063	-0.063	0.000	0.000	0.000	0.000
247	A	246	ALA	0	-0.009	-0.015	6.254	2.922	2.922	0.000	0.000	0.000	0.000
248	A	247	PRO	0	0.014	0.013	3.100	-5.088	-3.348	0.200	-0.577	-1.363	0.005
249	A	248	PRO	0	-0.009	0.002	2.315	-3.650	0.452	6.008	-2.014	-8.095	0.010
250	A	249	ALA	0	0.017	0.015	2.448	-10.009	-7.689	1.590	-1.634	-2.275	-0.024
251	A	250	GLN	0	-0.026	-0.015	3.752	-1.167	-0.715	0.005	-0.072	-0.385	0.000
252	A	251	TYR	0	0.001	-0.009	5.167	2.250	2.299	-0.001	-0.002	-0.046	0.000
253	A	252	GLU	-1	-0.856	-0.926	8.658	-28.573	-28.573	0.000	0.000	0.000	0.000
254	A	253	LEU	0	-0.066	-0.017	12.014	0.156	0.156	0.000	0.000	0.000	0.000
255	A	254	LYS	1	0.917	0.943	14.431	28.627	28.627	0.000	0.000	0.000	0.000
256	A	255	HIS	0	0.016	-0.005	18.115	-0.414	-0.414	0.000	0.000	0.000	0.000
257	A	256	GLY	0	0.024	0.020	21.027	0.569	0.569	0.000	0.000	0.000	0.000
258	A	257	THR	0	-0.076	-0.044	19.081	-0.039	-0.039	0.000	0.000	0.000	0.000
259	A	258	PHE	0	-0.062	-0.031	14.865	-0.893	-0.893	0.000	0.000	0.000	0.000
260	A	259	THR	0	-0.010	-0.001	17.182	1.080	1.080	0.000	0.000	0.000	0.000
261	A	260	CYS	0	0.000	0.006	13.087	0.875	0.875	0.000	0.000	0.000	0.000
262	A	261	ALA	0	-0.010	-0.005	10.676	-0.660	-0.660	0.000	0.000	0.000	0.000
263	A	262	SER	0	0.013	0.005	6.126	2.576	2.576	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.777	-0.866	7.004	-48.710	-48.710	0.000	0.000	0.000	0.000
265	A	264	TYR	0	-0.028	-0.023	2.500	-8.758	-2.156	5.676	-2.784	-9.494	-0.028
266	A	265	THR	0	-0.023	-0.005	4.068	-10.523	-9.945	0.001	-0.128	-0.450	0.000
267	A	266	GLY	0	0.056	0.030	3.938	3.558	4.116	0.001	-0.151	-0.408	0.000
268	A	267	ASN	0	0.045	-0.003	2.339	-43.392	-38.588	6.225	-4.180	-6.848	-0.050
269	A	268	TYR	0	0.059	0.029	2.468	-15.854	-4.455	7.619	-3.957	-15.062	0.005
270	A	269	GLN	0	0.006	-0.007	1.822	-12.801	-15.833	23.700	-7.002	-13.666	0.056
271	A	270	CYS	0	-0.032	-0.023	3.161	-1.985	-2.236	0.058	1.233	-1.040	0.003
272	A	271	GLY	0	-0.005	0.017	3.450	0.600	0.954	0.002	-0.052	-0.304	0.000
273	A	272	HIS	0	-0.005	-0.026	5.195	1.805	1.920	-0.001	-0.003	-0.111	0.000
274	A	273	TYR	0	0.015	-0.024	2.412	-8.679	-6.235	1.196	-1.023	-2.616	-0.011
275	A	274	LYS	1	0.864	0.952	7.423	43.427	43.427	0.000	0.000	0.000	0.000
276	A	275	HIS	0	0.038	0.024	9.754	-0.524	-0.524	0.000	0.000	0.000	0.000
277	A	276	ILE	0	0.010	0.009	11.668	1.909	1.909	0.000	0.000	0.000	0.000
278	A	277	THR	0	-0.014	-0.030	14.334	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	278	SER	0	0.018	0.005	17.126	0.533	0.533	0.000	0.000	0.000	0.000
280	A	279	LYS	1	0.862	0.926	20.106	25.779	25.779	0.000	0.000	0.000	0.000
281	A	280	GLU	-1	-0.747	-0.859	23.540	-21.809	-21.809	0.000	0.000	0.000	0.000
282	A	281	THR	0	-0.010	-0.003	21.977	0.587	0.587	0.000	0.000	0.000	0.000
283	A	282	LEU	0	-0.049	-0.004	16.523	-0.414	-0.414	0.000	0.000	0.000	0.000
284	A	283	TYR	0	-0.054	-0.057	19.333	0.794	0.794	0.000	0.000	0.000	0.000
285	A	284	CYS	0	-0.022	-0.016	13.723	-1.752	-1.752	0.000	0.000	0.000	0.000
286	A	285	ILE	0	0.006	-0.002	15.686	1.320	1.320	0.000	0.000	0.000	0.000
287	A	286	ASP	-1	-0.783	-0.850	12.986	-39.954	-39.954	0.000	0.000	0.000	0.000
288	A	287	GLY	0	0.057	0.027	13.987	1.136	1.136	0.000	0.000	0.000	0.000
289	A	288	ALA	0	-0.035	-0.010	15.019	0.825	0.825	0.000	0.000	0.000	0.000
290	A	289	LEU	0	-0.023	0.004	17.016	1.544	1.544	0.000	0.000	0.000	0.000
291	A	290	LEU	0	-0.006	0.003	18.374	-1.084	-1.084	0.000	0.000	0.000	0.000
292	A	291	THR	0	-0.011	-0.002	17.810	0.642	0.642	0.000	0.000	0.000	0.000
293	A	292	LYS	1	0.865	0.942	19.698	21.217	21.217	0.000	0.000	0.000	0.000
294	A	293	SER	0	-0.004	-0.018	16.913	0.144	0.144	0.000	0.000	0.000	0.000
295	A	294	SER	0	0.045	0.015	19.819	-0.167	-0.167	0.000	0.000	0.000	0.000
296	A	295	GLU	-1	-0.890	-0.918	16.733	-24.662	-24.662	0.000	0.000	0.000	0.000
297	A	296	TYR	0	-0.004	-0.022	10.511	0.643	0.643	0.000	0.000	0.000	0.000
298	A	297	LYS	1	0.912	0.948	9.761	30.530	30.530	0.000	0.000	0.000	0.000
299	A	298	GLY	0	0.010	0.019	7.207	0.856	0.856	0.000	0.000	0.000	0.000
300	A	299	PRO	0	-0.010	0.008	3.025	-0.330	0.540	0.183	-0.202	-0.851	-0.001
301	A	300	ILE	0	0.033	0.017	4.834	-0.089	0.022	-0.001	-0.007	-0.103	0.000
302	A	301	THR	0	-0.024	-0.018	2.639	-5.913	-4.724	0.952	-0.528	-1.612	-0.005
303	A	302	ASP	-1	-0.677	-0.810	4.857	-62.511	-62.432	-0.001	-0.004	-0.074	0.000
304	A	303	VAL	0	0.001	0.011	7.565	1.080	1.080	0.000	0.000	0.000	0.000
305	A	304	PHE	0	0.014	-0.001	9.680	-0.166	-0.166	0.000	0.000	0.000	0.000
306	A	305	TYR	0	0.014	-0.021	14.077	1.475	1.475	0.000	0.000	0.000	0.000
307	A	306	LYS	1	0.895	0.939	17.706	25.152	25.152	0.000	0.000	0.000	0.000
308	A	307	GLU	-1	-0.830	-0.877	20.717	-23.899	-23.899	0.000	0.000	0.000	0.000
309	A	308	ASN	0	-0.019	-0.005	23.140	0.725	0.725	0.000	0.000	0.000	0.000
310	A	309	SER	0	0.009	-0.012	26.288	-0.041	-0.041	0.000	0.000	0.000	0.000
311	A	310	TYR	0	0.013	0.021	24.340	0.320	0.320	0.000	0.000	0.000	0.000
312	A	311	THR	0	-0.024	-0.040	26.944	-0.232	-0.232	0.000	0.000	0.000	0.000
313	A	312	THR	0	-0.028	-0.001	27.314	0.337	0.337	0.000	0.000	0.000	0.000
314	A	313	THR	0	0.036	0.007	28.877	0.309	0.309	0.000	0.000	0.000	0.000
315	A	314	ILE	0	-0.104	-0.046	27.099	0.452	0.452	0.000	0.000	0.000	0.000
316	A	315	LYS	0	-0.020	0.006	29.298	2.090	2.090	0.000	0.000	0.000	0.000
317	A	501	HOH	0	-0.011	-0.023	3.135	-4.032	-3.491	0.077	-0.262	-0.356	-0.001
318	A	502	HOH	0	-0.067	-0.056	29.457	0.063	0.063	0.000	0.000	0.000	0.000
319	A	503	HOH	0	0.000	-0.017	7.571	0.584	0.584	0.000	0.000	0.000	0.000
320	A	504	HOH	0	-0.019	-0.020	23.573	0.253	0.253	0.000	0.000	0.000	0.000
321	A	505	HOH	0	-0.037	-0.031	16.868	0.500	0.500	0.000	0.000	0.000	0.000
322	A	506	HOH	0	0.004	-0.006	21.976	-0.157	-0.157	0.000	0.000	0.000	0.000
323	A	508	HOH	0	0.001	0.003	23.737	0.130	0.130	0.000	0.000	0.000	0.000
324	A	509	HOH	0	-0.025	-0.046	10.736	0.631	0.631	0.000	0.000	0.000	0.000
325	A	510	HOH	0	-0.002	-0.031	13.905	0.816	0.816	0.000	0.000	0.000	0.000
326	A	512	HOH	0	-0.009	-0.012	16.814	0.557	0.557	0.000	0.000	0.000	0.000
327	A	513	HOH	0	-0.030	-0.025	30.632	0.244	0.244	0.000	0.000	0.000	0.000
328	A	514	HOH	0	-0.028	-0.030	2.381	0.436	2.664	0.927	-1.554	-1.601	-0.012
329	A	515	HOH	0	-0.028	-0.026	21.612	-0.016	-0.016	0.000	0.000	0.000	0.000
330	A	516	HOH	0	0.003	-0.005	15.826	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	517	HOH	0	-0.039	-0.037	3.091	-3.348	-2.601	0.095	-0.414	-0.428	-0.003
332	A	518	HOH	0	-0.033	-0.029	1.832	-21.746	-24.233	11.183	-4.448	-4.248	-0.049
333	A	519	HOH	0	0.020	-0.001	8.770	-0.148	-0.148	0.000	0.000	0.000	0.000
334	A	520	HOH	0	-0.050	-0.038	23.960	-0.096	-0.096	0.000	0.000	0.000	0.000
335	A	521	HOH	0	-0.015	-0.027	17.921	0.390	0.390	0.000	0.000	0.000	0.000
336	A	522	HOH	0	-0.022	-0.014	9.009	0.201	0.201	0.000	0.000	0.000	0.000
337	A	523	HOH	0	0.011	0.012	23.296	-0.264	-0.264	0.000	0.000	0.000	0.000
338	A	524	HOH	0	0.003	-0.006	9.206	0.880	0.880	0.000	0.000	0.000	0.000
339	A	525	HOH	0	0.033	0.024	12.005	-0.221	-0.221	0.000	0.000	0.000	0.000
340	A	526	HOH	0	-0.013	-0.013	12.177	-0.623	-0.623	0.000	0.000	0.000	0.000
341	A	527	HOH	0	-0.002	0.010	3.176	2.367	2.649	0.015	-0.113	-0.184	0.000
342	A	528	HOH	0	-0.004	-0.017	19.765	-0.258	-0.258	0.000	0.000	0.000	0.000
343	A	529	HOH	0	-0.015	-0.019	12.176	0.390	0.390	0.000	0.000	0.000	0.000
344	A	530	HOH	0	-0.020	-0.036	9.634	1.038	1.038	0.000	0.000	0.000	0.000
345	A	531	HOH	0	-0.011	-0.009	16.174	-0.102	-0.102	0.000	0.000	0.000	0.000
346	A	532	HOH	0	0.000	-0.011	7.442	0.467	0.467	0.000	0.000	0.000	0.000
347	A	533	HOH	0	0.001	-0.002	7.688	1.093	1.093	0.000	0.000	0.000	0.000
348	A	534	HOH	0	-0.058	-0.044	16.684	0.479	0.479	0.000	0.000	0.000	0.000
349	A	535	HOH	0	0.014	0.001	5.298	0.638	0.638	0.000	0.000	0.000	0.000
350	A	537	HOH	0	0.002	-0.004	23.596	-0.160	-0.160	0.000	0.000	0.000	0.000
351	A	539	HOH	0	-0.037	-0.027	5.652	0.879	0.879	0.000	0.000	0.000	0.000
352	A	541	HOH	0	0.013	0.007	21.570	-0.228	-0.228	0.000	0.000	0.000	0.000
353	A	542	HOH	0	-0.003	-0.012	29.465	-0.237	-0.237	0.000	0.000	0.000	0.000
354	A	543	HOH	0	0.052	0.029	15.039	0.468	0.468	0.000	0.000	0.000	0.000
355	A	544	HOH	0	-0.001	-0.014	8.708	-2.521	-2.521	0.000	0.000	0.000	0.000
356	A	545	HOH	0	0.014	0.006	17.659	0.076	0.076	0.000	0.000	0.000	0.000
357	A	548	HOH	0	-0.021	-0.040	11.906	0.248	0.248	0.000	0.000	0.000	0.000
358	A	551	HOH	0	0.007	0.007	10.876	-1.559	-1.559	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #359(A:404:XT7 )