FMO DATABASE

FMODB ID: Z253N

Calculation Name: 5RH8-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-(cyanomethoxy)-n-[(1,2-thiazol-4-yl)methyl]benzamide

ligand 3-letter code: UHM

PDB ID: 5RH8

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

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
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4559910.156081
FMO2-HF: Nuclear repulsion	4433305.693788
FMO2-HF: Total energy	-126604.462293
FMO2-MP2: Total energy	-126959.146925

3D Structure

Snapshot

Ligand structure

UHM

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.
-88.064	-53.303	30.790	-20.234	-45.320	0.044

Interactive mode: IFIE and PIEDA for fragment #361(A:405:UHM )

Summations of interaction energy for fragment #361(A:405:UHM )

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.
-88.064	-53.303	30.79	-20.234	-45.32	-0.044

Interaction energy analysis for fragmet #361(A:405:UHM )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.018

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	0.010	0.009	34.687	0.004	0.004	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.049	-0.023	31.337	-0.005	-0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.003	-0.003	26.011	0.007	0.007	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.947	0.958	23.838	0.600	0.600	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.906	0.967	17.924	1.166	1.166	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.018	0.005	20.588	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.034	0.027	17.618	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.015	-0.005	19.503	0.068	0.068	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	-0.001	19.926	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.001	-0.031	17.489	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.025	19.249	0.042	0.042	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.888	0.946	21.650	0.151	0.151	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.040	0.031	15.787	0.059	0.059	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.790	-0.866	17.299	-0.170	-0.170	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.036	-0.002	18.338	0.072	0.072	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.048	-0.017	18.063	0.044	0.044	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.033	11.970	0.017	0.017	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.010	0.007	14.794	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.013	0.008	12.687	0.225	0.225	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.023	-0.020	11.413	-0.149	-0.149	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.006	-0.009	11.015	0.261	0.261	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.026	0.007	11.144	-0.294	-0.294	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.020	-0.004	11.487	0.165	0.165	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.012	-0.007	10.386	-0.186	-0.186	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.035	0.011	6.050	0.373	0.373	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.032	0.013	8.087	-0.625	-0.625	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.054	-0.012	5.156	1.175	1.175	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.039	-0.028	7.232	-0.704	-0.704	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.022	0.005	10.002	0.048	0.048	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.008	12.961	-0.112	-0.112	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.009	-0.017	15.451	0.035	0.035	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.014	-0.002	19.031	-0.069	-0.069	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.743	-0.838	21.817	0.191	0.191	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.899	-0.935	24.268	0.318	0.318	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.002	0.008	18.731	0.046	0.046	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.010	-0.003	15.384	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.005	0.000	14.423	0.069	0.069	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	0.006	10.448	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.044	0.025	5.851	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.855	0.898	7.769	-1.940	-1.940	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.059	-0.039	2.548	-2.997	-0.259	1.476	-0.896	-3.319	-0.007
42	A	42	VAL	0	0.021	0.005	6.031	0.058	0.058	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.058	-0.043	7.702	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.081	-0.015	6.543	-0.238	-0.238	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.003	-0.022	7.855	0.210	0.210	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.001	-0.044	6.013	0.144	0.144	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.894	-0.911	7.036	1.795	1.795	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.826	-0.900	8.427	1.746	1.746	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.041	-0.022	2.967	-1.987	-2.064	3.510	-0.723	-2.710	-0.005
50	A	50	LEU	0	0.034	0.028	4.912	0.299	0.645	0.002	-0.044	-0.305	0.000
51	A	51	ASN	0	-0.065	-0.039	7.356	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.039	0.051	6.476	-0.300	-0.300	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.000	-0.008	9.622	0.016	0.016	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.005	-0.042	5.323	-0.398	-0.350	0.000	-0.002	-0.046	0.000
55	A	55	GLU	-1	-0.878	-0.942	12.101	0.825	0.825	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.897	-0.938	15.704	0.858	0.858	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.047	-0.038	10.614	-0.070	-0.070	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	-0.010	14.297	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.013	0.011	15.982	-0.081	-0.081	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.865	0.935	17.745	-0.879	-0.879	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.866	0.958	13.327	-1.426	-1.426	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.034	0.010	18.167	-0.087	-0.087	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.009	0.008	19.324	0.086	0.086	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.048	0.036	20.255	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.030	-0.013	16.909	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.023	0.017	13.025	0.124	0.124	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.029	-0.017	15.621	-0.127	-0.127	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.019	0.014	15.744	0.114	0.114	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.045	-0.021	17.132	-0.078	-0.078	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.052	0.033	17.693	0.017	0.017	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.002	-0.001	19.015	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.020	-0.004	19.831	0.075	0.075	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.038	-0.011	22.378	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.015	-0.004	18.882	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	0.007	20.546	-0.049	-0.049	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.904	0.963	21.969	-0.338	-0.338	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.036	0.021	18.854	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.040	-0.027	22.232	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.025	-0.009	22.772	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.015	-0.012	17.432	0.055	0.055	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	-0.001	17.879	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.033	0.025	13.112	0.144	0.144	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.005	0.024	14.717	-0.078	-0.078	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.033	-0.022	14.020	0.031	0.031	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.032	-0.012	8.399	0.187	0.187	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	0.016	8.984	0.136	0.136	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.021	-0.009	11.351	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.878	0.938	13.421	-0.566	-0.566	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.006	-0.018	14.485	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.900	0.965	18.321	-0.391	-0.391	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.010	-0.005	20.624	0.028	0.028	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.898	-0.969	23.328	0.333	0.333	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.042	-0.015	25.820	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.035	0.004	25.456	0.022	0.022	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.003	-0.009	21.547	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.017	0.024	24.882	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.864	0.928	23.156	-0.161	-0.161	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.022	0.027	23.823	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.039	-0.004	22.655	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.885	0.917	25.744	0.060	0.060	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.063	-0.051	22.282	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.970	0.979	23.544	0.098	0.098	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.007	0.014	19.250	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.008	-0.007	20.362	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.842	0.904	15.088	-0.085	-0.085	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.023	16.821	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.047	0.011	19.927	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	0.005	19.592	-0.056	-0.056	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.028	0.009	19.977	0.063	0.063	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.036	-0.007	20.754	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.016	-0.035	18.362	-0.074	-0.074	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.025	-0.013	12.247	0.126	0.126	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.036	0.023	15.787	-0.102	-0.102	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.004	0.005	9.113	0.113	0.113	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.008	0.017	12.392	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.027	0.028	7.989	0.097	0.097	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.041	-0.004	8.553	0.133	0.133	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.045	0.023	5.074	-0.403	-0.403	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.001	-0.008	9.512	0.118	0.118	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.034	0.019	11.202	-0.156	-0.156	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.053	-0.015	12.964	-0.186	-0.186	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.000	-0.027	12.544	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.066	-0.030	10.498	-0.074	-0.074	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.019	0.003	12.298	-0.058	-0.058	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.008	12.614	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.005	0.011	7.582	-0.067	-0.067	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.001	0.003	14.400	0.018	0.018	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.027	-0.003	12.266	-0.219	-0.219	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.035	0.006	14.655	0.220	0.220	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.030	0.029	13.862	-0.222	-0.222	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.732	0.823	14.386	1.365	1.365	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.036	0.011	17.002	0.077	0.077	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.043	0.015	14.904	0.043	0.043	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.008	-0.005	15.113	0.026	0.026	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.009	-0.003	11.252	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.004	-0.012	9.088	0.284	0.284	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.896	0.933	9.480	1.131	1.131	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.025	0.018	7.928	0.464	0.464	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.027	-0.020	6.810	-0.426	-0.426	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.061	-0.038	2.403	0.959	1.841	0.478	-0.288	-1.071	0.000
141	A	141	LEU	0	0.084	0.048	2.560	-8.694	-6.247	1.190	-1.181	-2.456	-0.012
142	A	142	ASN	0	0.020	0.020	2.249	-13.646	-8.328	7.267	-4.026	-8.560	0.027
143	A	143	GLY	0	0.058	0.033	3.125	-6.310	-5.004	0.056	-0.175	-1.187	0.007
144	A	144	SER	0	-0.012	-0.012	2.189	-4.564	-2.562	1.103	-1.234	-1.870	-0.003
145	A	145	CYS	0	-0.064	-0.008	2.866	-2.114	-1.173	2.983	-1.118	-2.806	0.005
146	A	146	GLY	0	0.077	0.030	4.662	0.403	0.536	0.000	-0.016	-0.117	0.000
147	A	147	SER	0	-0.059	-0.025	7.226	-0.150	-0.150	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.013	-0.012	9.221	-0.119	-0.119	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.010	-0.013	11.997	-0.166	-0.166	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.021	-0.040	13.682	0.168	0.168	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.031	0.006	17.422	-0.087	-0.087	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.054	-0.019	20.878	0.055	0.055	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.916	-0.945	23.847	-0.202	-0.202	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.068	0.033	27.534	0.033	0.033	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.877	-0.932	28.242	-0.073	-0.073	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.029	-0.012	25.933	0.031	0.031	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.011	0.004	20.217	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.020	-0.007	22.118	0.057	0.057	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.052	0.011	16.752	-0.066	-0.066	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.001	0.022	15.981	0.043	0.043	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.019	0.026	7.670	0.141	0.141	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.033	0.032	9.126	0.096	0.096	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.005	0.004	2.379	-1.112	0.737	0.693	-0.856	-1.685	0.012
164	A	164	HIS	0	0.015	-0.004	4.172	0.698	1.075	0.000	-0.052	-0.325	0.000
165	A	165	MET	0	0.007	0.012	2.475	-6.686	-2.538	1.845	-1.727	-4.266	-0.006
166	A	166	GLU	-1	-0.771	-0.865	2.131	-30.494	-26.561	8.746	-4.583	-8.097	-0.033
167	A	167	LEU	0	-0.013	0.005	2.746	-5.414	-3.025	0.355	-1.275	-1.469	-0.016
168	A	168	PRO	0	0.018	-0.010	5.095	-2.167	-1.886	0.000	-0.007	-0.275	0.000
169	A	169	THR	0	-0.039	-0.023	6.246	0.021	0.021	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.027	0.027	5.892	0.747	0.747	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.023	0.008	6.761	0.227	0.227	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.060	-0.050	3.367	0.335	0.929	0.008	-0.109	-0.493	0.000
173	A	173	ALA	0	0.044	0.018	7.323	0.896	0.896	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.047	0.005	6.993	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.026	0.003	8.664	0.128	0.128	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.701	-0.815	11.070	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.021	-0.033	13.431	0.119	0.119	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.916	-0.917	15.484	0.263	0.263	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.007	0.001	11.935	0.087	0.087	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.024	-0.036	11.940	0.263	0.263	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.061	0.013	5.693	-0.112	-0.112	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.070	-0.017	11.765	-0.050	-0.050	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.046	0.003	12.772	-0.079	-0.079	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.045	-0.025	13.586	0.135	0.135	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.057	-0.015	8.251	0.012	0.012	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.026	0.009	7.774	0.077	0.077	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.673	-0.775	4.009	2.974	3.468	0.008	-0.149	-0.354	0.001
188	A	188	ARG	1	0.875	0.926	3.733	-3.013	-2.166	0.123	-0.219	-0.751	0.000
189	A	189	GLN	0	0.018	0.009	3.383	-2.770	-0.825	0.499	-0.536	-1.908	-0.004
190	A	190	THR	0	-0.023	-0.014	4.354	-0.900	-0.810	0.025	0.068	-0.184	0.000
191	A	191	ALA	0	-0.026	-0.011	7.790	-0.339	-0.339	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.015	0.003	6.259	-0.391	-0.391	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.004	0.004	9.836	-0.538	-0.538	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.013	0.006	11.707	0.169	0.169	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.022	0.010	13.309	0.100	0.100	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.003	-0.014	16.700	-0.162	-0.162	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.816	-0.875	16.264	-1.466	-1.466	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.024	-0.023	18.677	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.025	-0.016	21.019	-0.078	-0.078	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.013	-0.002	19.850	0.092	0.092	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.023	-0.032	24.063	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.019	0.008	27.035	0.014	0.014	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.012	-0.012	22.379	0.081	0.081	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.008	0.020	25.499	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.007	-0.006	27.373	0.022	0.022	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.019	28.110	0.022	0.022	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.013	0.001	26.405	0.022	0.022	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.007	28.646	0.010	0.010	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.028	-0.043	31.812	0.020	0.020	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.021	0.014	29.968	0.020	0.020	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.005	0.007	31.356	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.028	-0.009	32.918	0.021	0.021	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.046	-0.022	34.272	0.015	0.015	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.053	-0.038	32.593	0.023	0.023	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.014	0.020	35.511	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.874	-0.937	33.094	-0.429	-0.429	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.966	0.961	36.030	0.273	0.273	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.038	-0.023	33.068	0.022	0.022	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.009	0.004	34.263	0.009	0.009	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.002	0.015	37.446	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.004	0.002	39.767	0.020	0.020	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.924	0.957	42.282	0.222	0.222	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.036	-0.002	42.027	0.016	0.016	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.072	0.007	42.519	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.030	-0.035	38.708	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.021	0.020	41.759	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.052	0.011	36.530	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.002	-0.007	37.803	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.828	-0.863	38.844	-0.279	-0.279	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.049	0.022	31.976	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.043	0.014	33.957	-0.046	-0.046	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.029	0.008	34.126	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.023	-0.011	33.871	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.009	-0.006	30.639	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.008	-0.002	29.881	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.878	0.946	29.829	0.361	0.361	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.020	-0.026	28.741	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.046	-0.006	24.412	-0.049	-0.049	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.035	0.019	24.898	-0.083	-0.083	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.842	-0.881	24.628	-0.506	-0.506	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.002	0.013	27.307	0.014	0.014	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.002	0.003	30.431	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.033	-0.005	32.200	0.031	0.031	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.021	-0.022	34.561	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.866	-0.928	33.359	-0.207	-0.207	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.012	0.012	28.506	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.023	-0.007	32.924	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.822	-0.892	36.293	-0.195	-0.195	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.018	-0.008	30.324	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.052	-0.029	31.344	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.052	0.040	34.581	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.000	-0.017	35.636	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.010	0.010	31.559	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.043	-0.028	36.289	0.007	0.007	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.018	39.089	0.008	0.008	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.046	-0.020	36.246	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.037	-0.040	37.544	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.005	0.019	40.678	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.030	0.002	39.452	0.004	0.004	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.067	0.052	40.272	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.050	0.016	35.997	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.000	-0.002	37.745	-0.017	-0.017	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.764	-0.834	39.941	-0.239	-0.239	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.007	0.013	34.700	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.044	-0.016	35.260	-0.027	-0.027	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.023	0.011	36.210	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.017	-0.006	36.677	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.005	-0.001	29.851	-0.016	-0.016	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.844	0.906	33.344	0.262	0.262	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.862	-0.942	35.604	-0.329	-0.329	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.005	0.009	32.079	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.052	-0.011	28.778	-0.026	-0.026	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.065	-0.016	32.319	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.077	-0.038	35.383	0.014	0.014	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.021	0.025	31.816	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.000	-0.007	28.571	0.038	0.038	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.065	-0.030	32.768	0.030	0.030	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.023	0.014	32.362	0.020	0.020	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.852	0.941	33.074	0.395	0.395	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.018	0.001	29.189	-0.030	-0.030	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.022	0.006	29.510	0.040	0.040	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.021	-0.017	28.272	-0.040	-0.040	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.042	-0.009	27.450	-0.034	-0.034	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.004	-0.017	23.561	-0.050	-0.050	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.010	-0.014	25.397	0.055	0.055	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.056	-0.014	20.737	0.011	0.011	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.005	-0.017	25.343	0.019	0.019	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.758	-0.804	21.268	-1.047	-1.047	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.737	-0.829	20.311	-0.938	-0.938	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.814	-0.888	16.290	-1.474	-1.474	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.023	-0.005	20.631	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.003	0.011	22.915	0.045	0.045	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.035	-0.008	25.391	0.010	0.010	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.008	26.864	0.020	0.020	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.722	-0.808	22.962	-0.567	-0.567	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.008	0.012	26.244	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.044	0.025	28.994	0.018	0.018	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.894	0.970	23.865	0.443	0.443	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.014	-0.025	25.019	0.018	0.018	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.061	-0.039	29.059	0.006	0.006	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.079	-0.051	32.508	0.023	0.023	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.009	0.004	31.641	0.017	0.017	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.080	-0.044	30.015	0.016	0.016	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.935	-0.957	29.399	-0.233	-0.233	0.000	0.000	0.000	0.000
305	A	504	HOH	0	-0.058	-0.057	22.685	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	506	HOH	0	-0.005	-0.023	17.279	0.019	0.019	0.000	0.000	0.000	0.000
307	A	510	HOH	0	-0.021	-0.018	22.159	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	511	HOH	0	-0.011	-0.035	11.780	0.000	0.000	0.000	0.000	0.000	0.000
309	A	513	HOH	0	-0.028	-0.034	44.283	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	516	HOH	0	-0.016	-0.013	22.514	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	517	HOH	0	0.005	-0.023	19.643	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	518	HOH	0	-0.028	-0.026	47.191	0.000	0.000	0.000	0.000	0.000	0.000
313	A	520	HOH	0	-0.028	-0.033	27.616	0.004	0.004	0.000	0.000	0.000	0.000
314	A	523	HOH	0	-0.051	-0.050	17.867	0.013	0.013	0.000	0.000	0.000	0.000
315	A	526	HOH	0	-0.015	-0.021	14.871	-0.030	-0.030	0.000	0.000	0.000	0.000
316	A	527	HOH	0	-0.018	-0.029	21.098	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	534	HOH	0	-0.012	-0.015	24.268	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	537	HOH	0	0.015	0.002	20.328	0.022	0.022	0.000	0.000	0.000	0.000
319	A	540	HOH	0	-0.016	-0.025	11.236	-0.033	-0.033	0.000	0.000	0.000	0.000
320	A	543	HOH	0	-0.025	-0.046	24.498	-0.017	-0.017	0.000	0.000	0.000	0.000
321	A	548	HOH	0	-0.053	-0.048	27.887	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	550	HOH	0	-0.040	-0.041	5.807	-0.074	-0.074	0.000	0.000	0.000	0.000
323	A	551	HOH	0	-0.015	-0.014	7.449	-0.406	-0.406	0.000	0.000	0.000	0.000
324	A	552	HOH	0	-0.007	-0.001	21.167	-0.020	-0.020	0.000	0.000	0.000	0.000
325	A	555	HOH	0	-0.071	-0.055	2.559	0.418	2.148	0.423	-1.086	-1.066	-0.010
326	A	558	HOH	0	-0.012	-0.013	21.649	0.019	0.019	0.000	0.000	0.000	0.000
327	A	561	HOH	0	-0.067	-0.041	38.604	0.002	0.002	0.000	0.000	0.000	0.000
328	A	565	HOH	0	0.010	-0.001	24.402	0.011	0.011	0.000	0.000	0.000	0.000
329	A	568	HOH	0	-0.045	-0.034	29.725	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	571	HOH	0	-0.025	-0.016	21.199	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	573	HOH	0	-0.030	-0.034	17.706	0.028	0.028	0.000	0.000	0.000	0.000
332	A	577	HOH	0	-0.017	-0.012	23.843	0.014	0.014	0.000	0.000	0.000	0.000
333	A	579	HOH	0	-0.002	-0.003	22.280	0.008	0.008	0.000	0.000	0.000	0.000
334	A	580	HOH	0	-0.015	-0.010	44.379	0.003	0.003	0.000	0.000	0.000	0.000
335	A	582	HOH	0	-0.032	-0.035	14.036	-0.129	-0.129	0.000	0.000	0.000	0.000
336	A	584	HOH	0	0.001	-0.003	42.316	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	592	HOH	0	0.005	-0.016	24.181	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	593	HOH	0	-0.009	-0.004	26.189	-0.012	-0.012	0.000	0.000	0.000	0.000
339	A	597	HOH	0	-0.026	-0.021	25.159	0.013	0.013	0.000	0.000	0.000	0.000
340	A	602	HOH	0	0.005	0.000	42.328	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	604	HOH	0	-0.007	-0.007	43.884	0.005	0.005	0.000	0.000	0.000	0.000
342	A	611	HOH	0	0.010	-0.002	16.412	-0.060	-0.060	0.000	0.000	0.000	0.000
343	A	617	HOH	0	0.031	0.022	12.409	0.008	0.008	0.000	0.000	0.000	0.000
344	A	620	HOH	0	-0.023	-0.039	6.593	-0.340	-0.340	0.000	0.000	0.000	0.000
345	A	621	HOH	0	0.033	0.011	42.614	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	626	HOH	0	-0.016	-0.013	17.589	-0.036	-0.036	0.000	0.000	0.000	0.000
347	A	628	HOH	0	-0.030	-0.020	36.732	0.007	0.007	0.000	0.000	0.000	0.000
348	A	629	HOH	0	0.003	-0.004	21.513	0.015	0.015	0.000	0.000	0.000	0.000
349	A	635	HOH	0	-0.018	-0.018	22.468	0.023	0.023	0.000	0.000	0.000	0.000
350	A	636	HOH	0	-0.063	-0.045	20.503	0.002	0.002	0.000	0.000	0.000	0.000
351	A	637	HOH	0	-0.009	-0.015	25.725	0.002	0.002	0.000	0.000	0.000	0.000
352	A	641	HOH	0	0.017	0.006	14.780	0.017	0.017	0.000	0.000	0.000	0.000
353	A	661	HOH	0	-0.050	-0.046	23.877	-0.020	-0.020	0.000	0.000	0.000	0.000
354	A	691	HOH	0	0.008	0.002	37.390	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	709	HOH	0	0.004	0.000	22.394	0.006	0.006	0.000	0.000	0.000	0.000
356	A	742	HOH	0	-0.003	-0.004	25.061	0.000	0.000	0.000	0.000	0.000	0.000
357	A	749	HOH	0	-0.001	-0.012	33.655	0.010	0.010	0.000	0.000	0.000	0.000
358	A	751	HOH	0	0.021	0.015	24.229	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	755	HOH	0	0.000	-0.002	44.676	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	759	HOH	0	-0.024	-0.019	41.080	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #361(A:405:UHM )