FMO DATABASE

FMODB ID: 7JL5K

Calculation Name: 7LCT-A-Xray89

Preferred Name:
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Target Type:
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Ligand Name: n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-n~2~-{[(1s)-1-phenylethoxy]carbonyl}-l-leucinamide

ligand 3-letter code: XU4

PDB ID: 7LCT

Chain ID: A

ChEMBL ID:
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UniProt ID:
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Base Structure: X-ray

Registration Date: 2021-08-02

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	361
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4674061.379601
FMO2-HF: Nuclear repulsion	4546500.050288
FMO2-HF: Total energy	-127561.329314
FMO2-MP2: Total energy	-127920.348641

3D Structure

Snapshot

Ligand structure

XU4

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.
-178.489	-173.681	151.421	-63.985	-92.250	0.117

Interactive mode: IFIE and PIEDA for fragment #361(A:401:XU4 )

Summations of interaction energy for fragment #361(A:401:XU4 )

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.
-178.489	-173.681	151.421	-63.985	-92.25	-0.117

Interaction energy analysis for fragmet #361(A:401:XU4 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.117 / q_NPA : -0.135

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	0.005	0.036	34.505	-0.004	-0.004	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.035	-0.005	31.329	0.004	0.004	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.008	0.001	25.850	0.006	0.006	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.936	0.952	23.546	-0.069	-0.069	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.901	0.944	18.481	-0.074	-0.074	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.032	0.005	20.601	0.022	0.022	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.056	0.032	17.752	0.002	0.002	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.035	-0.015	19.329	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.008	20.145	0.036	0.036	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.030	-0.006	18.172	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.046	0.037	19.819	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.842	0.915	21.531	-0.155	-0.155	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.022	0.021	15.857	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.846	-0.902	17.153	0.447	0.447	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.067	-0.017	18.011	0.016	0.016	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.030	-0.015	17.600	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.023	0.037	11.248	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.020	0.000	13.348	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.009	0.003	10.841	0.218	0.218	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.018	10.333	-0.158	-0.158	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.025	-0.004	9.962	0.131	0.131	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.064	-0.013	10.991	-0.227	-0.227	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.009	-0.006	11.704	0.084	0.084	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.001	-0.016	9.659	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.040	0.004	5.770	0.580	0.580	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.013	0.009	7.240	-0.714	-0.714	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.042	-0.009	4.657	1.282	1.482	-0.001	-0.013	-0.186	0.000
28	A	28	ASN	0	-0.030	-0.014	6.160	-0.154	-0.154	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.014	-0.006	8.562	-0.387	-0.387	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.008	0.006	11.466	0.128	0.128	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.020	-0.016	14.312	-0.054	-0.054	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.002	-0.001	17.670	0.029	0.029	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.807	-0.909	20.614	0.049	0.049	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.838	-0.891	22.841	0.058	0.058	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.000	-0.002	17.950	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.003	14.035	0.030	0.030	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.004	0.001	13.769	-0.072	-0.072	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.005	-0.005	9.550	0.200	0.200	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.050	0.033	5.162	0.201	0.201	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.855	0.907	5.787	1.648	1.648	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.001	-0.025	2.070	-1.306	1.954	5.243	-2.424	-6.078	-0.013
42	A	42	VAL	0	0.009	0.005	4.119	0.578	0.819	0.000	-0.054	-0.187	0.000
43	A	43	ILE	0	-0.077	-0.047	7.397	0.500	0.500	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.048	-0.006	3.950	-0.213	-0.051	0.002	-0.019	-0.145	0.000
45	A	45	THR	0	0.011	-0.017	6.650	0.369	0.369	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.022	-0.010	6.206	-0.146	-0.146	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.929	-0.967	6.518	0.098	0.098	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.804	-0.870	6.579	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.040	-0.020	2.367	-3.731	-2.725	3.649	-1.018	-3.636	0.002
50	A	50	LEU	0	-0.012	0.003	3.770	-1.175	-0.833	0.008	-0.066	-0.285	0.000
51	A	51	ASN	0	-0.038	-0.036	6.472	-0.108	-0.108	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.018	0.051	3.895	-0.053	0.112	0.001	-0.023	-0.144	0.000
53	A	53	ASN	0	0.019	0.001	7.144	-0.061	-0.061	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.050	-0.022	2.972	-1.016	-0.027	0.219	-0.381	-0.827	-0.003
55	A	55	GLU	-1	-0.875	-0.955	9.089	-0.455	-0.455	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.860	-0.923	12.722	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.013	-0.002	7.933	0.045	0.045	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.028	-0.024	11.725	0.078	0.078	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.022	-0.007	13.047	0.050	0.050	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.807	0.912	14.574	0.098	0.098	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.847	0.953	11.034	-0.066	-0.066	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.012	-0.002	16.402	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.003	-0.012	18.093	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.079	0.027	19.298	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.027	0.000	16.383	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.024	0.020	11.937	0.033	0.033	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.035	-0.010	15.519	-0.039	-0.039	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.033	0.015	14.671	0.063	0.063	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.004	0.006	15.328	0.013	0.013	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.067	0.033	15.950	0.046	0.046	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.012	17.738	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.034	-0.030	18.957	0.061	0.061	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.030	-0.007	21.225	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.014	0.005	20.004	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.009	0.010	18.750	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.939	0.975	20.639	-0.143	-0.143	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.015	0.015	18.259	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.037	-0.024	21.597	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.017	-0.018	21.391	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.872	0.934	15.562	0.079	0.079	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.042	-0.006	16.430	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.001	0.014	10.603	-0.071	-0.071	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.004	0.011	12.877	0.073	0.073	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.047	-0.020	11.845	-0.055	-0.055	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.009	-0.004	6.413	0.024	0.024	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.005	0.009	7.262	-0.400	-0.400	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.027	-0.022	9.825	0.138	0.138	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.890	0.956	11.969	0.222	0.222	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.012	-0.023	14.292	0.015	0.015	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.846	0.921	17.354	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.022	-0.030	19.513	0.015	0.015	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.886	-0.958	22.501	0.112	0.112	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.088	-0.031	24.305	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.033	0.008	23.836	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.015	-0.025	20.237	0.012	0.012	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.012	-0.001	23.639	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.867	0.936	22.040	-0.299	-0.299	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.036	0.032	22.775	0.018	0.018	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.033	-0.001	22.107	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.876	0.917	24.876	-0.091	-0.091	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.066	-0.043	21.425	0.014	0.014	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.947	0.964	22.951	-0.072	-0.072	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.013	0.007	17.662	0.028	0.028	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.012	-0.003	19.605	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.832	0.899	14.093	0.213	0.213	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.012	15.796	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.030	0.000	19.176	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	-0.012	18.707	0.032	0.032	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.028	0.010	18.953	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.000	0.020	19.915	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.021	-0.034	17.595	0.028	0.028	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.019	0.000	11.754	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.022	0.017	15.538	0.026	0.026	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.014	0.020	9.011	-0.043	-0.043	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.007	0.005	12.439	-0.069	-0.069	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.043	0.040	8.791	0.094	0.094	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.033	-0.009	9.172	-0.393	-0.393	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.004	-0.014	5.608	0.577	0.577	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.010	-0.012	8.553	-0.093	-0.093	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.036	0.021	10.080	-0.230	-0.230	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.084	-0.030	12.057	-0.204	-0.204	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.015	-0.015	12.378	0.179	0.179	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.047	-0.019	11.589	-0.114	-0.114	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	0.004	13.267	-0.153	-0.153	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.036	-0.015	13.241	0.142	0.142	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.004	-0.007	7.719	-0.137	-0.137	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.015	-0.009	14.318	0.113	0.113	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.020	0.005	11.678	0.086	0.086	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.007	0.007	14.296	-0.044	-0.044	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.007	0.030	12.917	0.052	0.052	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.718	0.823	13.862	0.007	0.007	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.025	0.018	16.241	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.064	-0.010	12.929	0.062	0.062	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.028	-0.036	14.176	-0.040	-0.040	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.006	0.004	10.105	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.008	-0.005	8.235	-0.071	-0.071	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.898	0.964	8.995	0.232	0.232	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.040	0.022	7.428	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.017	-0.002	6.280	-0.989	-0.989	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.014	0.018	2.658	-2.104	-0.641	1.330	-0.932	-1.860	0.010
141	A	141	LEU	0	0.044	0.033	2.447	-9.385	-7.131	1.455	-1.253	-2.457	-0.008
142	A	142	ASN	0	0.077	0.056	2.469	-5.755	-1.171	2.864	-2.300	-5.147	-0.010
143	A	143	GLY	0	0.015	0.020	2.234	-7.376	-5.944	2.179	-1.233	-2.377	0.031
144	A	144	SER	0	-0.002	0.003	3.214	-3.041	-1.777	0.040	-0.383	-0.921	0.001
145	A	145	CYM	-1	-0.693	-0.716	1.886	-29.743	-53.080	54.315	-20.302	-10.676	-0.154
146	A	146	GLY	0	0.018	-0.013	3.743	1.433	1.746	0.002	-0.161	-0.154	-0.001
147	A	147	SER	0	-0.056	-0.026	6.825	0.220	0.220	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.005	-0.011	8.865	-0.155	-0.155	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.020	11.986	0.169	0.169	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.043	-0.042	13.544	-0.143	-0.143	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.026	-0.008	17.301	0.018	0.018	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.064	-0.022	20.594	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.926	-0.959	23.784	0.071	0.071	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.019	0.013	27.352	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.750	-0.869	28.710	0.103	0.103	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.064	-0.028	25.632	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.008	0.003	20.160	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.018	-0.009	21.758	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.069	0.031	16.494	0.037	0.037	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.004	0.027	15.357	-0.050	-0.050	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.013	0.017	6.617	-0.596	-0.596	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.016	0.022	8.807	0.011	0.011	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.010	-0.010	1.744	-16.219	-21.247	12.370	-3.939	-3.404	0.046
164	A	164	HIS	0	-0.001	-0.003	3.228	-2.715	-1.980	0.035	-0.153	-0.617	0.000
165	A	165	MET	0	-0.040	-0.021	2.276	-22.425	-15.268	7.746	-4.787	-10.116	-0.018
166	A	166	GLU	-1	-0.818	-0.889	1.920	-31.115	-27.053	15.411	-7.235	-12.239	-0.014
167	A	167	LEU	0	0.003	0.003	2.362	-7.989	-4.865	3.082	-2.207	-3.999	-0.027
168	A	168	PRO	0	-0.017	-0.026	2.306	-3.080	-1.434	1.432	-0.945	-2.133	0.003
169	A	169	THR	0	-0.035	-0.016	3.161	0.511	0.140	0.035	0.569	-0.234	0.000
170	A	170	GLY	0	0.040	0.042	5.181	0.570	0.570	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.033	0.003	6.354	0.944	0.944	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.038	-0.037	2.949	-0.268	1.480	0.144	-0.672	-1.221	0.005
173	A	173	ALA	0	0.039	0.011	6.140	-0.920	-0.920	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.028	0.004	6.537	0.078	0.078	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.027	0.000	7.766	-0.104	-0.104	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.726	-0.838	10.300	-0.099	-0.099	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.019	-0.020	12.319	-0.122	-0.122	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.934	-0.951	14.287	-0.162	-0.162	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.010	0.012	10.492	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.022	-0.029	10.259	-0.161	-0.161	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.064	0.017	4.461	-0.068	0.050	-0.001	-0.010	-0.108	0.000
182	A	182	TYR	0	-0.077	-0.022	10.610	0.073	0.073	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.039	0.011	11.540	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.073	-0.034	12.253	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.023	-0.008	7.444	0.010	0.010	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.002	-0.003	6.422	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.690	-0.810	2.372	-2.730	-2.447	2.141	-0.704	-1.720	0.004
188	A	188	ARG	1	0.874	0.948	2.977	0.193	0.538	0.505	0.886	-1.736	-0.005
189	A	189	GLN	0	0.057	0.043	2.449	-2.217	0.963	0.551	-0.763	-2.968	0.001
190	A	190	THR	0	-0.033	-0.031	3.513	-0.578	0.495	0.048	-0.207	-0.915	0.001
191	A	191	ALA	0	0.022	0.021	2.316	-0.895	1.251	1.740	-1.072	-2.814	0.005
192	A	192	GLN	0	-0.010	-0.009	3.318	-0.726	-0.971	0.140	0.743	-0.638	0.002
193	A	193	ALA	0	0.002	-0.006	6.260	-0.290	-0.290	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.031	0.021	8.749	0.052	0.052	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.001	0.000	10.697	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.030	0.009	13.700	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.797	-0.886	14.787	-0.158	-0.158	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.030	-0.016	16.670	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.016	-0.010	20.036	0.009	0.009	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.028	-0.004	18.988	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.023	-0.023	23.476	0.009	0.009	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.037	0.011	26.010	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.007	0.002	21.549	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.004	0.024	25.263	0.006	0.006	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.001	-0.005	26.988	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.021	27.357	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.020	-0.009	26.191	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.018	0.015	28.314	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.002	-0.032	31.576	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.019	0.012	29.558	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.003	-0.008	31.286	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.002	0.007	32.678	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.011	-0.004	33.697	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.058	-0.043	32.330	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.031	-0.009	35.436	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.843	-0.908	33.070	-0.033	-0.033	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.934	0.943	35.588	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.045	-0.019	33.072	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.009	-0.005	33.890	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.005	0.010	37.262	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.041	-0.034	39.579	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.918	0.956	42.097	0.042	0.042	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.042	-0.020	42.964	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.065	0.005	42.634	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.037	-0.021	38.615	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.017	0.015	41.539	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.073	0.025	35.381	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.011	-0.011	36.817	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.851	-0.924	36.913	-0.067	-0.067	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.012	0.002	31.998	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.030	-0.005	32.646	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.019	0.006	32.005	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.024	-0.018	32.042	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	0.007	29.391	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.028	0.012	27.806	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.865	0.959	27.024	0.102	0.102	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.013	-0.014	26.517	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.034	-0.021	19.778	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.006	-0.010	23.281	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.821	-0.870	23.126	-0.106	-0.106	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.045	0.001	26.010	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.012	-0.005	29.387	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.039	0.008	30.812	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.005	-0.025	33.250	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.848	-0.915	32.128	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.007	0.001	27.610	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.019	-0.005	31.781	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.775	-0.864	35.120	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.046	-0.012	29.246	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.030	-0.004	30.543	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.034	0.028	33.681	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.008	-0.010	35.171	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.052	0.037	31.004	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.068	-0.029	35.707	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.004	-0.011	38.343	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.048	-0.017	36.489	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.067	-0.059	36.884	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.000	0.017	40.061	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.007	0.009	38.942	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.063	0.067	39.428	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.058	0.025	35.211	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.012	-0.015	37.365	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.788	-0.886	39.429	-0.031	-0.031	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.029	0.003	34.442	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.077	-0.039	35.209	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.011	0.009	36.277	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.018	0.011	36.760	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.007	0.005	29.937	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.839	0.908	33.546	0.054	0.054	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.859	-0.913	34.855	-0.064	-0.064	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.010	0.001	31.915	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.053	-0.020	28.491	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.104	-0.049	31.372	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.037	-0.026	34.049	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.007	0.015	31.704	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.011	-0.019	28.878	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.023	-0.021	33.172	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.003	0.005	31.823	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.911	0.982	32.888	0.056	0.056	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.001	-0.008	28.839	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.014	0.003	29.264	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.012	-0.003	28.301	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.023	-0.009	27.511	0.007	0.007	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.040	-0.018	24.355	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.016	-0.003	25.406	0.005	0.005	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.022	-0.003	21.193	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.021	0.009	25.059	0.019	0.019	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.810	-0.886	20.431	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.729	-0.805	20.146	-0.058	-0.058	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.759	-0.872	15.783	0.131	0.131	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.025	-0.010	20.099	0.041	0.041	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.003	0.006	22.216	-0.025	-0.025	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.056	0.001	24.715	0.004	0.004	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.025	0.013	26.298	0.002	0.002	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.699	-0.770	22.275	0.144	0.144	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.026	0.019	25.554	0.005	0.005	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.049	0.029	28.418	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.848	0.928	22.494	-0.151	-0.151	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.017	0.009	25.507	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.055	-0.030	28.767	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.063	-0.041	32.121	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.001	0.019	31.699	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.042	-0.018	29.795	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.041	-0.022	29.478	0.011	0.011	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.057	-0.040	25.968	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.803	-0.890	28.470	0.146	0.146	0.000	0.000	0.000	0.000
307	A	501	HOH	0	0.002	-0.004	22.371	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	507	HOH	0	0.003	-0.002	6.327	0.368	0.368	0.000	0.000	0.000	0.000
309	A	509	HOH	0	-0.035	-0.030	31.793	0.001	0.001	0.000	0.000	0.000	0.000
310	A	510	HOH	0	-0.003	-0.008	2.604	-0.171	1.119	1.275	-0.993	-1.573	-0.006
311	A	511	HOH	0	-0.027	-0.035	21.968	0.005	0.005	0.000	0.000	0.000	0.000
312	A	513	HOH	0	-0.036	-0.036	3.889	-0.110	0.009	0.002	-0.051	-0.069	0.000
313	A	514	HOH	0	-0.033	-0.044	20.549	0.011	0.011	0.000	0.000	0.000	0.000
314	A	515	HOH	0	-0.027	-0.025	20.655	0.007	0.007	0.000	0.000	0.000	0.000
315	A	517	HOH	0	-0.046	-0.035	7.954	0.122	0.122	0.000	0.000	0.000	0.000
316	A	518	HOH	0	-0.008	-0.011	7.567	0.085	0.085	0.000	0.000	0.000	0.000
317	A	519	HOH	0	-0.011	-0.011	19.163	0.019	0.019	0.000	0.000	0.000	0.000
318	A	521	HOH	0	-0.025	-0.033	16.955	-0.023	-0.023	0.000	0.000	0.000	0.000
319	A	522	HOH	0	0.008	-0.016	39.213	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	523	HOH	0	0.004	-0.014	13.415	-0.020	-0.020	0.000	0.000	0.000	0.000
321	A	524	HOH	0	-0.009	-0.015	6.225	-0.433	-0.433	0.000	0.000	0.000	0.000
322	A	525	HOH	0	-0.021	-0.031	16.110	0.016	0.016	0.000	0.000	0.000	0.000
323	A	526	HOH	0	-0.024	-0.023	31.838	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	527	HOH	0	-0.021	-0.034	33.054	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	528	HOH	0	-0.025	-0.031	1.933	-12.066	-12.493	7.777	-3.551	-3.800	-0.025
326	A	530	HOH	0	-0.023	-0.018	37.595	0.000	0.000	0.000	0.000	0.000	0.000
327	A	533	HOH	0	-0.013	-0.019	1.764	-5.309	-11.875	13.336	-3.699	-3.071	0.025
328	A	534	HOH	0	-0.022	-0.046	24.177	0.008	0.008	0.000	0.000	0.000	0.000
329	A	538	HOH	0	-0.024	-0.033	10.513	0.059	0.059	0.000	0.000	0.000	0.000
330	A	539	HOH	0	-0.027	-0.031	13.458	0.017	0.017	0.000	0.000	0.000	0.000
331	A	540	HOH	0	-0.039	-0.030	26.310	0.004	0.004	0.000	0.000	0.000	0.000
332	A	541	HOH	0	-0.013	-0.030	11.879	-0.038	-0.038	0.000	0.000	0.000	0.000
333	A	543	HOH	0	-0.019	-0.022	22.505	0.001	0.001	0.000	0.000	0.000	0.000
334	A	544	HOH	0	-0.022	-0.020	1.734	-9.334	-14.165	11.976	-4.056	-3.089	0.035
335	A	546	HOH	0	-0.012	-0.029	18.472	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	547	HOH	0	0.030	0.017	16.174	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	548	HOH	0	-0.061	-0.048	22.883	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	550	HOH	0	-0.039	-0.032	38.704	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	552	HOH	0	-0.026	-0.022	24.013	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	553	HOH	0	0.001	-0.005	23.043	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	554	HOH	0	-0.017	-0.029	18.458	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	555	HOH	0	-0.023	-0.027	29.873	0.004	0.004	0.000	0.000	0.000	0.000
343	A	556	HOH	0	-0.007	-0.043	37.015	0.001	0.001	0.000	0.000	0.000	0.000
344	A	558	HOH	0	-0.008	-0.007	22.631	0.007	0.007	0.000	0.000	0.000	0.000
345	A	560	HOH	0	-0.001	0.002	24.874	0.003	0.003	0.000	0.000	0.000	0.000
346	A	562	HOH	0	0.036	0.021	10.503	-0.018	-0.018	0.000	0.000	0.000	0.000
347	A	563	HOH	0	-0.024	-0.026	12.560	-0.060	-0.060	0.000	0.000	0.000	0.000
348	A	564	HOH	0	0.014	0.000	2.611	0.346	1.258	0.370	-0.577	-0.706	-0.004
349	A	565	HOH	0	-0.022	-0.024	15.834	-0.017	-0.017	0.000	0.000	0.000	0.000
350	A	567	HOH	0	-0.014	-0.007	21.575	-0.012	-0.012	0.000	0.000	0.000	0.000
351	A	569	HOH	0	-0.001	-0.003	27.718	0.002	0.002	0.000	0.000	0.000	0.000
352	A	571	HOH	0	0.034	0.023	42.135	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	575	HOH	0	0.034	0.017	26.300	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	576	HOH	0	-0.017	-0.019	20.930	-0.010	-0.010	0.000	0.000	0.000	0.000
355	A	584	HOH	0	0.016	0.010	19.697	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	589	HOH	0	-0.047	-0.037	22.761	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	591	HOH	0	0.021	0.017	31.915	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	593	HOH	0	-0.003	-0.009	39.444	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	594	HOH	0	-0.012	-0.002	38.327	0.001	0.001	0.000	0.000	0.000	0.000
360	A	610	HOH	0	-0.017	-0.011	40.392	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #361(A:401:XU4 )