FMO DATABASE

FMODB ID: KRN53

Calculation Name: 7LME-A-Xray89

Preferred Name:

Target Type:

Ligand Name: ~{n}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide

ligand 3-letter code: Y6J

PDB ID: 7LME

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-23

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	339
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4495651.155042
FMO2-HF: Nuclear repulsion	4370225.836091
FMO2-HF: Total energy	-125425.318951
FMO2-MP2: Total energy	-125777.504253

3D Structure

Snapshot

Ligand structure

Y6J

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.
-126.371	-100.648	80.157	-28.540	-77.343	-0.007

Interactive mode: IFIE and PIEDA for fragment #339(A:401:Y6J )

Summations of interaction energy for fragment #339(A:401:Y6J )

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.
-126.371	-100.648	80.157	-28.54	-77.343	0.007

Interaction energy analysis for fragmet #339(A:401:Y6J )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.053

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	-0.004	0.004	34.338	-0.005	-0.005	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.037	-0.015	31.058	-0.001	-0.001	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.000	-0.008	25.815	0.010	0.010	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.938	0.961	23.007	-0.312	-0.312	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.898	0.938	17.692	-0.716	-0.716	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.037	-0.021	21.079	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.003	0.014	18.022	0.042	0.042	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.013	-0.005	19.991	-0.089	-0.089	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.006	-0.006	20.712	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.014	-0.023	18.558	0.025	0.025	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.021	0.024	20.281	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.905	0.946	22.664	-0.357	-0.357	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.033	0.021	16.556	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.804	-0.871	18.314	0.338	0.338	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.046	-0.011	19.362	-0.069	-0.069	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.047	-0.023	18.943	-0.071	-0.071	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.023	0.043	14.552	0.072	0.072	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	-0.001	14.843	-0.095	-0.095	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.000	-0.001	10.973	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.010	-0.017	10.183	0.111	0.111	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.027	-0.009	7.001	-0.424	-0.424	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.032	0.005	6.778	0.877	0.877	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.032	-0.017	6.420	-0.893	-0.893	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.002	0.004	2.500	-1.166	0.624	1.694	-1.034	-2.450	-0.007
25	A	25	THR	0	-0.011	0.008	2.231	-5.590	-2.863	3.274	-2.152	-3.849	-0.010
26	A	26	THR	0	0.029	0.021	2.951	2.651	1.833	0.088	1.104	-0.374	-0.001
27	A	27	LEU	0	-0.054	-0.016	4.205	-0.618	-0.412	-0.001	-0.014	-0.191	0.000
28	A	28	ASN	0	-0.029	-0.019	7.723	-0.072	-0.072	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.019	0.003	10.200	-0.078	-0.078	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.016	-0.008	12.814	0.148	0.148	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.021	-0.013	16.115	-0.090	-0.090	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	0.006	19.135	0.064	0.064	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.787	-0.879	22.131	0.085	0.085	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.826	-0.887	23.681	-0.139	-0.139	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.010	0.001	18.563	-0.069	-0.069	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.008	-0.006	14.435	0.070	0.070	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.023	-0.019	14.747	-0.095	-0.095	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.024	0.009	9.612	0.047	0.047	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.035	0.024	6.202	0.083	0.083	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.829	0.884	7.245	-1.782	-1.782	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.033	-0.043	2.907	-11.683	-6.764	2.347	-1.852	-5.414	-0.021
42	A	42	VAL	0	0.008	0.006	4.287	-4.076	-3.810	0.000	-0.037	-0.229	0.000
43	A	43	ILE	0	-0.050	-0.037	5.483	-0.684	-0.684	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.073	-0.022	4.361	1.217	1.751	0.000	-0.068	-0.466	0.000
45	A	45	THR	0	-0.020	-0.037	2.524	-9.138	-6.651	1.006	-1.415	-2.078	-0.019
46	A	46	SER	0	0.020	-0.041	1.670	-10.625	-17.881	19.332	-6.172	-5.904	0.036
47	A	47	GLU	-1	-0.986	-0.985	3.243	-1.599	-2.219	0.240	1.029	-0.649	0.006
48	A	48	ASP	-1	-0.749	-0.843	6.025	-1.591	-1.591	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.005	0.015	2.620	-5.614	-4.258	6.163	-1.692	-5.829	0.012
50	A	50	LEU	0	0.007	0.028	5.750	-0.096	0.070	-0.001	-0.004	-0.161	0.000
51	A	51	ASN	0	-0.082	-0.055	7.861	-0.127	-0.127	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.027	0.046	6.086	-0.173	-0.173	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.001	-0.006	9.413	0.125	0.125	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.013	-0.039	4.592	-0.913	-0.681	0.002	-0.039	-0.195	0.000
55	A	55	GLU	-1	-0.930	-0.959	11.405	-0.274	-0.274	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.863	-0.924	14.765	-0.389	-0.389	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.084	-0.053	8.223	-0.132	-0.132	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.032	-0.028	11.925	-0.236	-0.236	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.031	0.027	13.506	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.874	0.947	12.343	0.974	0.974	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.838	0.945	7.617	2.962	2.962	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.024	0.004	13.992	0.222	0.222	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.016	0.007	15.521	-0.180	-0.180	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.054	0.036	16.481	-0.055	-0.055	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.042	-0.013	12.149	0.048	0.048	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.007	0.003	10.692	-0.375	-0.375	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.016	-0.007	11.432	0.300	0.300	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.039	0.018	12.199	-0.190	-0.190	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.090	-0.044	14.767	0.149	0.149	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.078	0.038	16.309	0.022	0.022	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.031	0.019	18.918	0.052	0.052	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.009	-0.024	18.474	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.001	0.009	20.098	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.004	0.006	15.881	-0.064	-0.064	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.008	0.012	18.736	0.059	0.059	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.855	0.929	18.787	0.339	0.339	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.016	0.010	16.033	0.072	0.072	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.057	-0.046	19.431	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.002	-0.006	20.564	0.063	0.063	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.030	-0.019	16.159	-0.072	-0.072	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.021	0.005	17.155	0.086	0.086	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.020	0.033	12.237	-0.088	-0.088	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.026	-0.012	14.270	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.024	-0.006	12.650	0.055	0.055	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.002	0.011	7.363	-0.158	-0.158	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.022	-0.005	8.737	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.014	-0.009	10.945	-0.101	-0.101	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.912	0.955	13.038	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.007	-0.008	13.228	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.837	0.921	17.176	0.236	0.236	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.010	-0.007	19.268	-0.092	-0.092	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.841	-0.918	21.939	-0.333	-0.333	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.031	-0.013	24.241	0.043	0.043	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.014	-0.008	24.405	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.014	-0.014	22.196	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.005	0.001	25.067	0.042	0.042	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.872	0.930	25.032	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.037	0.022	24.643	0.045	0.045	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.022	0.001	23.368	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.995	0.995	26.408	-0.284	-0.284	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.049	-0.044	22.719	0.059	0.059	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.914	0.935	23.662	-0.488	-0.488	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.019	0.018	19.794	0.078	0.078	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.002	-0.008	20.286	-0.065	-0.065	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.812	0.891	14.199	-1.166	-1.166	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.052	-0.015	16.469	-0.101	-0.101	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.045	0.002	19.593	0.097	0.097	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.008	0.003	19.302	0.073	0.073	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.042	0.014	19.714	-0.114	-0.114	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.011	0.016	20.635	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.011	-0.023	18.342	0.124	0.124	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.030	-0.010	12.318	-0.049	-0.049	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.024	0.022	16.312	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.008	0.007	9.673	0.092	0.092	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.011	0.011	12.966	-0.240	-0.240	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.036	0.041	9.046	0.202	0.202	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.032	-0.012	9.518	-0.590	-0.590	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.056	0.017	6.717	0.701	0.701	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.015	-0.003	9.876	-0.372	-0.372	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.037	0.019	11.870	-0.059	-0.059	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.061	-0.020	14.189	0.071	0.071	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.010	-0.020	13.905	0.149	0.149	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.062	-0.012	11.966	-0.092	-0.092	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	-0.002	13.518	-0.136	-0.136	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.028	-0.016	13.837	0.187	0.187	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.021	-0.016	8.102	-0.083	-0.083	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.014	0.006	14.694	0.215	0.215	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.021	-0.002	11.949	0.112	0.112	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.028	0.019	14.660	-0.114	-0.114	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.023	13.459	0.275	0.275	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.703	0.820	14.300	-1.307	-1.307	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.045	0.020	16.917	0.082	0.082	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.051	-0.001	15.393	0.135	0.135	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.020	-0.006	13.459	0.100	0.100	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.002	0.008	10.707	0.309	0.309	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.009	-0.004	8.889	-0.473	-0.473	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.902	0.954	9.241	-0.856	-0.856	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.030	0.014	7.866	-0.323	-0.323	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.036	-0.020	6.250	-0.818	-0.818	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.009	-0.006	3.096	-0.781	0.598	0.194	-0.384	-1.190	0.003
141	A	141	LEU	0	0.051	0.037	2.441	-8.029	-5.832	1.938	-1.356	-2.780	-0.009
142	A	142	ASN	0	0.048	0.010	3.218	-1.776	2.246	0.427	-1.229	-3.220	0.003
143	A	143	GLY	0	0.043	0.026	4.310	-0.934	-0.436	0.020	-0.073	-0.445	0.001
144	A	144	SER	0	-0.022	-0.012	3.742	0.480	1.186	0.013	-0.134	-0.585	0.001
145	A	145	CYS	0	-0.037	0.001	2.635	-6.380	-6.192	5.406	-1.738	-3.856	0.006
146	A	146	GLY	0	0.058	0.016	5.214	-2.328	-2.170	-0.001	-0.014	-0.143	0.000
147	A	147	SER	0	-0.051	-0.020	7.806	-0.728	-0.728	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.001	-0.011	9.594	0.483	0.483	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.032	-0.023	12.230	0.008	0.008	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.031	14.043	-0.155	-0.155	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.030	0.005	17.802	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.059	-0.027	21.121	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.932	-0.952	24.135	0.388	0.388	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.056	0.025	27.669	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.942	-0.975	29.146	0.268	0.268	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.044	-0.006	25.978	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.016	-0.011	20.714	0.034	0.034	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.014	-0.008	22.223	-0.046	-0.046	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.055	0.021	16.895	0.081	0.081	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.006	0.014	16.039	-0.112	-0.112	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.010	0.024	7.324	-0.353	-0.353	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.029	0.037	9.607	-0.450	-0.450	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.011	-0.006	1.993	-12.899	-14.627	7.712	-2.239	-3.745	0.023
164	A	164	HIS	0	-0.010	-0.003	4.207	-2.014	-1.428	0.019	-0.072	-0.533	0.000
165	A	165	MET	0	0.002	0.009	2.157	-9.421	-6.180	12.785	-4.676	-11.349	0.014
166	A	166	GLU	-1	-0.844	-0.915	2.020	-22.875	-19.263	8.576	-2.427	-9.762	-0.008
167	A	167	LEU	0	-0.023	-0.001	3.948	-2.297	-1.409	0.009	-0.163	-0.734	0.000
168	A	168	PRO	0	0.031	-0.003	5.576	-0.700	-0.700	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.040	-0.028	8.104	-0.288	-0.288	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.024	0.025	6.113	-0.365	-0.365	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.056	-0.012	6.571	-0.251	-0.251	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.024	-0.024	3.350	1.931	2.624	0.008	-0.139	-0.562	0.000
173	A	173	ALA	0	0.033	0.012	6.497	-1.975	-1.975	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.034	-0.001	6.978	2.344	2.344	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.002	8.376	-0.654	-0.654	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.758	-0.852	10.921	1.212	1.212	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.022	-0.023	13.362	0.056	0.056	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.912	-0.941	15.641	0.312	0.312	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.007	0.007	11.548	-0.131	-0.131	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.034	-0.036	11.056	0.031	0.031	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.038	0.004	4.614	-0.300	-0.031	0.003	-0.035	-0.237	0.000
182	A	182	TYR	0	-0.063	-0.009	10.491	-0.523	-0.523	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.032	0.007	10.853	0.330	0.330	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.044	-0.016	10.861	-0.039	-0.039	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.014	0.007	5.862	-0.090	-0.090	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.044	0.034	5.126	0.022	0.022	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.684	-0.800	2.488	-1.858	-0.760	3.393	-1.810	-2.681	-0.007
188	A	188	ARG	1	0.895	0.941	2.233	1.906	0.468	2.702	1.520	-2.784	-0.006
189	A	189	GLN	0	-0.016	-0.011	2.454	-7.518	-4.444	2.766	-1.521	-4.319	-0.011
190	A	190	THR	0	-0.010	-0.011	3.405	0.236	0.247	0.041	0.340	-0.392	0.001
191	A	191	ALA	0	-0.001	0.000	5.391	0.041	0.041	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.007	-0.007	3.478	0.428	0.657	0.002	-0.037	-0.194	0.000
193	A	193	ALA	0	-0.005	0.003	8.663	0.221	0.221	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.025	0.019	11.486	0.063	0.063	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.022	-0.018	12.657	-0.168	-0.168	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.033	0.011	16.241	0.039	0.039	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.852	-0.932	16.618	1.185	1.185	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.038	-0.042	19.472	-0.072	-0.072	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.015	-0.006	21.034	0.069	0.069	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.022	-0.004	19.555	-0.037	-0.037	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.024	-0.032	23.895	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.021	0.007	26.914	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.008	0.002	22.045	-0.064	-0.064	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.005	0.022	25.309	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.006	27.161	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.021	27.969	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.019	-0.014	26.292	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.000	28.475	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.008	-0.032	31.597	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.026	0.020	29.707	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.005	-0.012	31.252	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.020	-0.001	32.744	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.044	-0.017	34.125	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.072	-0.052	32.226	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.007	0.019	35.248	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.899	-0.940	32.950	0.220	0.220	0.000	0.000	0.000	0.000
217	A	217	ARG	1	1.003	0.973	36.259	-0.152	-0.152	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.085	-0.053	33.099	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.012	-0.002	34.289	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.003	0.021	37.450	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.046	-0.022	39.720	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.929	0.967	42.418	-0.163	-0.163	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.049	-0.023	42.135	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.049	-0.006	42.805	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.054	-0.049	38.945	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.001	-0.003	41.760	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.063	0.021	36.279	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.014	-0.013	38.000	0.023	0.023	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.825	-0.877	38.950	0.234	0.234	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.041	0.019	32.184	0.007	0.007	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.031	0.008	34.223	0.028	0.028	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.009	0.001	34.328	0.013	0.013	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.027	-0.013	33.978	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.009	-0.003	30.772	0.010	0.010	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.029	0.005	29.990	0.028	0.028	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.882	0.968	30.554	-0.257	-0.257	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.042	-0.031	29.247	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.022	0.003	24.992	0.011	0.011	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.002	-0.016	25.222	0.046	0.046	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.875	-0.894	24.203	0.659	0.659	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.007	0.022	27.283	-0.039	-0.039	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.001	0.000	30.113	0.027	0.027	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.019	-0.038	31.125	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.009	-0.016	33.942	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.802	-0.881	32.556	0.379	0.379	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.018	0.011	28.683	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.005	-0.001	32.745	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.850	-0.911	36.045	0.283	0.283	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.034	-0.010	30.262	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.028	-0.014	31.130	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.015	0.019	34.489	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.024	-0.024	35.724	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.009	0.010	31.557	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.055	-0.038	36.291	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.022	-0.015	39.028	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.030	-0.008	37.080	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.032	-0.034	37.338	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.000	0.018	40.544	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.021	0.004	39.147	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.038	0.045	40.072	0.015	0.015	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.075	0.028	35.885	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.011	-0.026	37.780	0.008	0.008	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.755	-0.833	39.903	0.202	0.202	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.017	0.012	34.609	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.027	35.321	0.014	0.014	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.026	0.029	36.406	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.003	-0.008	36.528	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.009	0.004	29.938	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.861	0.929	33.631	-0.224	-0.224	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.873	-0.936	35.679	0.196	0.196	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.046	-0.022	32.089	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.041	-0.012	29.093	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.068	-0.029	32.441	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.033	-0.017	35.615	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.028	0.025	32.103	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.016	0.000	28.145	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.096	-0.049	32.769	-0.018	-0.018	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.022	0.015	31.885	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.891	0.968	32.745	-0.194	-0.194	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.008	-0.010	29.198	0.009	0.009	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.007	0.009	29.546	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.028	0.018	28.260	0.019	0.019	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.023	0.003	27.434	0.018	0.018	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.008	0.004	24.548	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.023	-0.001	25.519	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.046	-0.022	21.354	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.008	0.001	25.142	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.781	-0.862	20.801	0.673	0.673	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.723	-0.818	20.184	0.769	0.769	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.790	-0.888	15.969	1.283	1.283	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.040	-0.013	20.306	0.031	0.031	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.001	-0.005	22.831	-0.046	-0.046	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.062	0.002	25.262	-0.028	-0.028	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.002	0.006	27.131	-0.030	-0.030	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.696	-0.781	23.108	0.690	0.690	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.002	0.004	26.289	-0.027	-0.027	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.023	0.008	28.960	-0.028	-0.028	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.900	0.957	23.671	-0.589	-0.589	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.002	-0.011	25.439	-0.040	-0.040	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.087	-0.047	29.485	-0.024	-0.024	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.009	-0.006	32.683	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.045	-0.004	32.253	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.059	-0.030	30.657	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.952	-0.968	30.160	0.321	0.321	0.000	0.000	0.000	0.000
305	A	506	HOH	0	-0.033	-0.042	43.937	0.003	0.003	0.000	0.000	0.000	0.000
306	A	524	HOH	0	-0.034	-0.031	24.178	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	525	HOH	0	-0.040	-0.035	38.354	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	526	HOH	0	0.020	0.005	8.344	-0.034	-0.034	0.000	0.000	0.000	0.000
309	A	528	HOH	0	-0.042	-0.040	20.858	0.003	0.003	0.000	0.000	0.000	0.000
310	A	530	HOH	0	-0.060	-0.048	23.582	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	531	HOH	0	-0.009	-0.013	21.406	-0.021	-0.021	0.000	0.000	0.000	0.000
312	A	532	HOH	0	-0.061	-0.047	21.990	-0.020	-0.020	0.000	0.000	0.000	0.000
313	A	534	HOH	0	-0.046	-0.042	13.661	0.083	0.083	0.000	0.000	0.000	0.000
314	A	536	HOH	0	-0.004	0.000	22.566	0.001	0.001	0.000	0.000	0.000	0.000
315	A	538	HOH	0	-0.043	-0.060	12.389	0.055	0.055	0.000	0.000	0.000	0.000
316	A	541	HOH	0	-0.013	-0.025	5.546	-0.217	-0.217	0.000	0.000	0.000	0.000
317	A	543	HOH	0	-0.012	-0.020	13.709	-0.039	-0.039	0.000	0.000	0.000	0.000
318	A	544	HOH	0	-0.016	-0.017	12.572	0.026	0.026	0.000	0.000	0.000	0.000
319	A	545	HOH	0	-0.023	-0.043	24.382	0.018	0.018	0.000	0.000	0.000	0.000
320	A	546	HOH	0	0.025	0.003	18.135	0.019	0.019	0.000	0.000	0.000	0.000
321	A	550	HOH	0	-0.039	-0.031	9.566	-0.080	-0.080	0.000	0.000	0.000	0.000
322	A	552	HOH	0	-0.017	-0.023	10.100	0.040	0.040	0.000	0.000	0.000	0.000
323	A	553	HOH	0	-0.053	-0.042	39.506	0.001	0.001	0.000	0.000	0.000	0.000
324	A	558	HOH	0	-0.012	-0.027	19.253	-0.033	-0.033	0.000	0.000	0.000	0.000
325	A	562	HOH	0	-0.018	-0.027	10.238	0.323	0.323	0.000	0.000	0.000	0.000
326	A	564	HOH	0	0.009	-0.002	38.498	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	567	HOH	0	0.021	-0.005	19.866	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	572	HOH	0	-0.006	-0.025	7.676	-0.044	-0.044	0.000	0.000	0.000	0.000
329	A	578	HOH	0	-0.044	-0.042	5.453	-0.758	-0.707	0.000	-0.007	-0.043	0.000
330	A	581	HOH	0	0.032	0.019	41.752	0.004	0.004	0.000	0.000	0.000	0.000
331	A	583	HOH	0	0.034	0.022	42.996	0.003	0.003	0.000	0.000	0.000	0.000
332	A	585	HOH	0	-0.007	-0.010	28.562	0.014	0.014	0.000	0.000	0.000	0.000
333	A	586	HOH	0	0.001	-0.006	10.029	0.057	0.057	0.000	0.000	0.000	0.000
334	A	590	HOH	0	0.029	0.019	15.657	0.041	0.041	0.000	0.000	0.000	0.000
335	A	598	HOH	0	0.010	0.006	17.297	0.042	0.042	0.000	0.000	0.000	0.000
336	A	600	HOH	0	-0.012	-0.009	24.836	0.007	0.007	0.000	0.000	0.000	0.000
337	A	622	HOH	0	-0.019	-0.022	25.903	0.014	0.014	0.000	0.000	0.000	0.000
338	A	625	HOH	0	-0.030	-0.022	20.949	0.030	0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #339(A:401:Y6J )