FMO DATABASE

FMODB ID: 632KZ

Calculation Name: 5RH8-A-Xray170

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: 2020-11-02

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	OptH
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	-4558191.18856
FMO2-HF: Nuclear repulsion	4431587.944499
FMO2-HF: Total energy	-126603.244061
FMO2-MP2: Total energy	-126957.823181

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.
-70.399	-43.296	41.904	-21.619	-47.383	0.030

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.
-70.399	-43.296	41.904	-21.619	-47.383	-0.03

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 : -0.032 / q_NPA : -0.029

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	0.021	0.009	34.377	0.001	0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.045	-0.017	31.141	-0.001	-0.001	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.008	-0.003	25.808	-0.001	-0.001	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.947	0.956	23.228	0.268	0.268	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.938	0.987	17.866	0.548	0.548	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.026	0.002	20.355	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.042	0.032	17.368	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.004	-0.008	19.153	0.049	0.049	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.018	-0.001	19.704	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.005	-0.033	17.338	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.012	0.019	19.183	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.962	0.977	21.638	0.123	0.123	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.051	0.042	15.624	0.025	0.025	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.810	-0.893	17.387	-0.068	-0.068	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.054	-0.012	18.404	0.046	0.046	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.045	-0.022	17.805	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.057	0.008	11.887	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.013	0.009	14.904	0.018	0.018	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.017	0.006	12.423	0.207	0.207	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.023	-0.016	10.978	-0.144	-0.144	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.004	-0.002	10.682	0.201	0.201	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.038	-0.005	10.842	-0.178	-0.178	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.025	-0.005	11.286	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.012	-0.023	11.329	0.020	0.020	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.006	0.030	5.888	0.377	0.377	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.024	0.013	8.085	-0.413	-0.413	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.061	-0.018	4.716	1.057	1.209	0.000	-0.007	-0.145	0.000
28	A	28	ASN	0	-0.042	-0.026	7.582	-0.576	-0.576	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	0.002	10.158	-0.127	-0.127	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.001	-0.003	12.882	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.024	-0.022	15.192	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.016	-0.007	18.849	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.753	-0.839	21.470	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.930	-0.954	24.017	0.042	0.042	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.013	0.002	18.878	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.004	14.963	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.006	0.006	14.403	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.005	-0.002	9.974	0.035	0.035	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.049	0.027	5.965	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.847	0.900	7.709	-0.511	-0.511	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.050	-0.033	2.250	-4.815	-0.834	3.376	-1.657	-5.701	-0.010
42	A	42	VAL	0	0.007	-0.001	5.831	-0.418	-0.418	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.055	-0.046	7.396	0.042	0.042	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.082	-0.013	5.338	0.002	0.155	0.000	-0.007	-0.146	0.000
45	A	45	THR	0	0.034	0.021	7.006	-0.074	-0.074	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.015	-0.045	5.372	-0.431	-0.431	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.914	-0.957	6.454	-0.503	-0.503	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.836	-0.908	7.425	-0.249	-0.249	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.026	-0.004	2.530	-3.647	-5.574	7.166	-1.686	-3.553	-0.019
50	A	50	LEU	0	0.037	0.027	4.752	0.738	1.074	0.002	-0.048	-0.289	0.000
51	A	51	ASN	0	-0.083	-0.043	7.414	0.379	0.379	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.059	0.063	5.698	-0.104	-0.029	0.000	-0.005	-0.070	0.000
53	A	53	ASN	0	0.041	0.026	8.938	0.120	0.120	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.020	-0.042	4.926	-0.418	-0.278	0.001	-0.012	-0.128	0.000
55	A	55	GLU	-1	-0.908	-0.953	11.394	0.086	0.086	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.917	-0.956	14.816	0.067	0.067	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.063	-0.043	9.391	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.009	-0.013	13.555	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.012	0.011	15.190	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.880	0.939	16.611	-0.057	-0.057	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.898	0.973	13.189	-0.094	-0.094	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.028	0.004	17.793	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.043	0.023	19.032	0.017	0.017	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.053	0.046	19.928	0.012	0.012	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.048	-0.019	16.627	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.030	0.019	12.954	0.033	0.033	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.042	-0.026	15.303	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.025	0.019	15.409	0.075	0.075	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.026	-0.018	16.779	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.050	0.033	17.702	0.028	0.028	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.007	-0.008	19.364	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.026	0.001	19.929	0.060	0.060	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.050	-0.014	22.378	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.025	-0.022	18.724	0.015	0.015	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.002	0.006	20.033	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.921	0.966	21.608	-0.092	-0.092	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.042	0.023	18.560	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.045	-0.024	21.866	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.031	-0.013	22.406	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.015	-0.017	17.570	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.041	-0.009	18.126	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.060	0.047	12.763	0.026	0.026	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.021	0.033	14.786	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.049	-0.028	13.684	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.022	-0.014	8.199	0.121	0.121	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.017	0.019	9.073	-0.052	-0.052	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.016	-0.010	11.456	0.041	0.041	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.893	0.958	13.633	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.007	-0.018	14.212	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.973	1.006	18.125	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.004	-0.012	20.237	0.015	0.015	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.907	-0.979	22.937	0.080	0.080	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.041	-0.006	25.418	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.036	0.006	25.056	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.001	-0.001	21.395	0.014	0.014	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.019	0.030	24.815	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.920	0.963	23.789	-0.053	-0.053	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.025	0.033	23.588	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.039	0.001	22.326	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.948	0.970	25.334	0.075	0.075	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.058	-0.049	22.028	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.966	0.974	22.850	0.136	0.136	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.021	19.112	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.002	-0.010	19.881	0.019	0.019	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.844	0.910	14.991	0.198	0.198	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.056	-0.028	15.877	0.032	0.032	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.047	0.010	19.426	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.015	0.006	18.522	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.052	0.019	18.963	0.047	0.047	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.046	-0.020	19.629	0.017	0.017	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.030	-0.037	17.524	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.007	-0.007	11.525	0.058	0.058	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.031	0.015	15.301	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.002	0.001	8.652	0.025	0.025	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.015	0.023	12.071	0.031	0.031	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.017	0.032	8.314	0.028	0.028	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.038	-0.005	8.754	0.086	0.086	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.042	0.029	6.071	-0.061	-0.061	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.003	-0.008	9.825	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.027	0.014	11.682	-0.183	-0.183	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.068	-0.022	13.614	-0.173	-0.173	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.027	-0.015	13.074	0.038	0.038	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.068	-0.030	10.919	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.023	0.006	12.664	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.015	-0.007	12.742	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.017	-0.008	7.479	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.020	0.030	14.034	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.025	-0.002	10.344	-0.121	-0.121	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.036	0.012	13.979	0.130	0.130	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.037	0.023	12.794	-0.122	-0.122	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.763	0.857	13.772	0.672	0.672	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.027	0.009	16.246	0.014	0.014	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.040	0.032	15.261	-0.041	-0.041	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.005	-0.002	14.650	0.025	0.025	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.004	-0.015	10.969	-0.083	-0.083	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.011	-0.008	8.237	0.152	0.152	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.904	0.947	8.971	0.393	0.393	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.039	0.023	7.309	0.256	0.256	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.053	-0.024	6.747	-0.189	-0.189	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.029	-0.032	2.249	0.316	1.100	0.983	-0.456	-1.311	-0.002
141	A	141	LEU	0	0.064	0.037	2.538	-7.038	-5.125	1.041	-1.011	-1.942	-0.011
142	A	142	ASN	0	0.034	0.013	3.020	-5.342	0.027	0.814	-1.998	-4.185	0.012
143	A	143	GLY	0	0.042	0.028	2.991	-6.467	-4.846	0.074	-0.618	-1.077	0.007
144	A	144	SER	0	0.006	0.006	2.739	-5.064	-3.471	0.332	-0.648	-1.277	0.000
145	A	145	CYS	0	-0.035	0.003	2.381	-7.403	-9.249	9.933	-2.720	-5.367	0.016
146	A	146	GLY	0	0.070	0.032	4.426	0.555	0.727	0.001	-0.036	-0.136	0.000
147	A	147	SER	0	-0.052	-0.019	7.126	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.011	-0.004	8.879	-0.283	-0.283	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.006	-0.011	11.468	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.012	-0.035	13.008	0.097	0.097	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.026	0.001	16.784	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.014	20.235	0.021	0.021	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.935	-0.954	23.306	-0.161	-0.161	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.052	0.024	26.949	0.018	0.018	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.927	-0.976	27.922	-0.094	-0.094	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.104	-0.045	26.324	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.018	0.004	19.802	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.014	0.002	21.367	0.022	0.022	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.028	0.005	16.145	-0.041	-0.041	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.023	0.015	15.019	0.032	0.032	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.044	0.017	6.489	0.141	0.141	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.031	0.031	8.878	0.115	0.115	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.008	0.021	1.687	0.035	-0.807	6.507	-2.271	-3.393	0.018
164	A	164	HIS	0	-0.029	-0.015	3.982	0.027	0.705	0.001	-0.157	-0.522	0.000
165	A	165	MET	0	0.003	-0.004	2.211	-11.728	-8.300	4.881	-2.820	-5.489	-0.016
166	A	166	GLU	-1	-0.810	-0.905	2.480	-12.761	-8.195	5.345	-2.794	-7.118	-0.013
167	A	167	LEU	0	-0.039	-0.003	3.055	1.167	2.382	1.059	-0.720	-1.554	-0.005
168	A	168	PRO	0	0.018	-0.010	4.685	-0.064	0.156	0.000	-0.010	-0.210	0.000
169	A	169	THR	0	-0.050	-0.030	5.543	-0.458	-0.414	0.000	-0.002	-0.042	0.000
170	A	170	GLY	0	0.032	0.033	6.270	-0.168	-0.168	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.034	0.004	6.729	-0.610	-0.610	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.041	-0.022	3.216	0.321	1.229	0.053	-0.277	-0.685	0.001
173	A	173	ALA	0	0.037	0.014	6.326	0.793	0.793	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.041	0.004	6.580	-0.918	-0.918	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.024	0.005	8.323	0.276	0.276	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.715	-0.821	10.832	-0.316	-0.316	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.019	-0.043	13.295	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.930	-0.950	15.386	-0.058	-0.058	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.014	-0.004	11.875	0.054	0.054	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.039	-0.036	11.847	0.111	0.111	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.049	0.001	5.442	-0.078	-0.078	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.075	-0.034	11.498	0.104	0.104	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.036	-0.004	12.449	-0.053	-0.053	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.039	-0.022	13.659	0.037	0.037	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.056	-0.011	8.327	0.057	0.057	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.022	0.004	7.882	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.689	-0.815	3.775	0.743	1.438	0.023	-0.260	-0.458	0.002
188	A	188	ARG	1	0.865	0.916	3.654	-1.982	-0.899	0.140	-0.302	-0.920	-0.001
189	A	189	GLN	0	0.008	0.010	4.138	-1.803	-0.970	0.062	-0.112	-0.782	0.000
190	A	190	THR	0	-0.010	-0.016	5.166	-0.346	-0.261	0.002	-0.013	-0.074	0.000
191	A	191	ALA	0	-0.034	-0.014	8.242	0.173	0.173	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.017	0.008	6.426	-0.409	-0.409	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.009	0.009	9.535	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.018	0.010	11.888	-0.044	-0.044	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.015	0.005	13.309	0.055	0.055	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.003	-0.013	16.778	-0.037	-0.037	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.802	-0.880	15.880	-0.612	-0.612	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.019	-0.011	18.619	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.010	-0.005	20.836	-0.048	-0.048	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.009	0.007	19.073	0.036	0.036	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.022	-0.040	23.558	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.015	26.127	0.007	0.007	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.031	0.006	21.673	0.039	0.039	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.003	0.027	25.275	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.012	-0.007	27.032	0.012	0.012	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.018	27.390	0.011	0.011	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.010	0.003	26.069	0.011	0.011	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.005	28.183	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.025	-0.039	31.520	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.019	0.012	29.474	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.001	0.013	31.264	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.027	-0.010	32.667	0.011	0.011	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.049	-0.025	33.778	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.044	-0.036	32.218	0.011	0.011	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.007	0.017	35.154	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.916	-0.961	33.825	-0.160	-0.160	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.960	0.953	35.906	0.108	0.108	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.046	-0.028	33.033	0.011	0.011	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.014	-0.004	34.305	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.005	0.024	37.332	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.003	0.003	39.515	0.007	0.007	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.922	0.955	42.148	0.077	0.077	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.028	0.011	41.695	0.006	0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.078	0.020	42.289	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.034	-0.016	38.562	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.032	0.023	41.573	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.064	0.012	35.777	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.003	-0.013	37.386	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.836	-0.896	38.615	-0.094	-0.094	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.043	0.014	31.712	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.058	0.022	33.445	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.055	-0.003	33.957	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.018	-0.011	33.635	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.000	-0.008	30.408	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.014	0.006	29.733	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.887	0.963	29.944	0.102	0.102	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.017	-0.024	28.590	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.023	0.005	24.348	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.010	0.017	24.754	-0.037	-0.037	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.934	-0.962	24.106	-0.211	-0.211	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.013	0.018	26.901	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.003	0.001	29.738	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.022	-0.010	31.170	0.015	0.015	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.002	-0.025	33.637	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.844	-0.916	32.257	-0.124	-0.124	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.007	-0.001	27.553	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.034	-0.016	31.955	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.855	-0.921	35.358	-0.108	-0.108	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.012	-0.002	29.322	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.053	-0.029	30.538	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.043	0.034	33.737	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.002	-0.011	34.725	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.014	0.007	30.879	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.028	0.003	35.569	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.031	-0.021	38.334	0.006	0.006	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.022	35.503	0.005	0.005	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.044	-0.048	36.920	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.006	0.023	40.045	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.027	0.000	39.035	0.004	0.004	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.049	0.017	39.597	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.050	0.017	35.327	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.010	-0.008	37.217	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.789	-0.857	39.502	-0.095	-0.095	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.008	0.012	34.416	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.043	-0.013	34.991	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.024	0.012	36.044	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.004	0.004	36.348	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.017	-0.001	29.720	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.844	0.902	33.214	0.094	0.094	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.937	-0.982	35.491	-0.102	-0.102	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.010	-0.002	31.982	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.054	-0.009	28.750	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.070	-0.032	32.225	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.040	-0.011	35.307	0.009	0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.023	31.765	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.004	0.000	29.089	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.068	-0.041	32.724	0.007	0.007	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.018	0.009	32.374	0.007	0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.872	0.957	33.075	0.126	0.126	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.008	-0.014	29.274	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.032	0.030	29.431	0.015	0.015	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.007	0.005	28.042	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.027	-0.002	27.349	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.037	-0.035	23.717	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.013	-0.019	25.365	0.023	0.023	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.064	-0.018	20.724	0.013	0.013	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.004	-0.019	25.275	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.779	-0.828	21.109	-0.449	-0.449	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.750	-0.860	20.164	-0.420	-0.420	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.840	-0.916	15.823	-0.781	-0.781	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.022	0.002	20.001	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.006	0.016	22.122	0.032	0.032	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.039	-0.006	24.605	0.008	0.008	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.019	0.008	26.144	0.011	0.011	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.753	-0.851	22.159	-0.335	-0.335	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.002	0.006	25.601	0.005	0.005	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.015	0.007	28.388	0.012	0.012	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.923	0.959	23.937	0.256	0.256	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.000	-0.019	24.903	0.018	0.018	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.054	-0.037	28.610	0.005	0.005	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.065	-0.012	32.026	0.013	0.013	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.007	0.011	31.275	0.010	0.010	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.074	-0.040	29.477	0.007	0.007	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.941	-0.962	29.047	-0.150	-0.150	0.000	0.000	0.000	0.000
305	A	504	HOH	0	-0.081	-0.083	22.370	0.001	0.001	0.000	0.000	0.000	0.000
306	A	506	HOH	0	-0.034	-0.046	17.397	0.006	0.006	0.000	0.000	0.000	0.000
307	A	510	HOH	0	-0.036	-0.041	22.791	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	511	HOH	0	-0.013	-0.040	11.561	-0.025	-0.025	0.000	0.000	0.000	0.000
309	A	513	HOH	0	-0.022	-0.027	43.812	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	516	HOH	0	0.001	0.001	22.412	0.001	0.001	0.000	0.000	0.000	0.000
311	A	517	HOH	0	-0.015	-0.038	20.018	0.004	0.004	0.000	0.000	0.000	0.000
312	A	518	HOH	0	-0.036	-0.041	47.245	0.001	0.001	0.000	0.000	0.000	0.000
313	A	520	HOH	0	-0.015	-0.023	27.374	0.003	0.003	0.000	0.000	0.000	0.000
314	A	523	HOH	0	-0.043	-0.033	17.789	0.008	0.008	0.000	0.000	0.000	0.000
315	A	526	HOH	0	-0.009	-0.020	15.010	0.012	0.012	0.000	0.000	0.000	0.000
316	A	527	HOH	0	-0.015	-0.024	20.243	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	534	HOH	0	-0.009	-0.007	23.874	0.003	0.003	0.000	0.000	0.000	0.000
318	A	537	HOH	0	0.009	-0.007	20.108	0.014	0.014	0.000	0.000	0.000	0.000
319	A	540	HOH	0	-0.016	-0.023	10.964	-0.105	-0.105	0.000	0.000	0.000	0.000
320	A	543	HOH	0	-0.019	-0.043	24.135	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	548	HOH	0	-0.059	-0.054	27.520	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	550	HOH	0	-0.035	-0.037	5.496	-0.091	-0.058	0.000	-0.001	-0.032	0.000
323	A	551	HOH	0	-0.026	-0.018	7.536	-0.376	-0.376	0.000	0.000	0.000	0.000
324	A	552	HOH	0	-0.035	-0.030	20.951	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	555	HOH	0	-0.042	-0.029	2.922	-1.000	0.641	0.108	-0.971	-0.777	-0.009
326	A	558	HOH	0	-0.019	-0.029	21.084	0.012	0.012	0.000	0.000	0.000	0.000
327	A	561	HOH	0	-0.029	-0.026	37.406	0.002	0.002	0.000	0.000	0.000	0.000
328	A	565	HOH	0	0.021	0.007	24.616	0.005	0.005	0.000	0.000	0.000	0.000
329	A	568	HOH	0	-0.037	-0.029	29.741	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	571	HOH	0	-0.037	-0.026	20.373	0.001	0.001	0.000	0.000	0.000	0.000
331	A	573	HOH	0	0.002	0.008	17.591	0.002	0.002	0.000	0.000	0.000	0.000
332	A	577	HOH	0	-0.001	0.012	23.556	0.008	0.008	0.000	0.000	0.000	0.000
333	A	579	HOH	0	-0.018	-0.017	21.832	0.004	0.004	0.000	0.000	0.000	0.000
334	A	580	HOH	0	0.000	0.000	43.864	0.001	0.001	0.000	0.000	0.000	0.000
335	A	582	HOH	0	-0.030	-0.025	13.297	-0.076	-0.076	0.000	0.000	0.000	0.000
336	A	584	HOH	0	0.022	0.017	41.725	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	592	HOH	0	0.019	0.032	23.928	0.002	0.002	0.000	0.000	0.000	0.000
338	A	593	HOH	0	-0.009	0.000	25.948	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	597	HOH	0	-0.051	-0.030	23.260	0.011	0.011	0.000	0.000	0.000	0.000
340	A	602	HOH	0	0.011	0.013	41.678	0.000	0.000	0.000	0.000	0.000	0.000
341	A	604	HOH	0	-0.005	0.005	43.733	0.002	0.002	0.000	0.000	0.000	0.000
342	A	611	HOH	0	0.048	0.036	16.834	-0.024	-0.024	0.000	0.000	0.000	0.000
343	A	617	HOH	0	0.047	0.030	11.481	-0.025	-0.025	0.000	0.000	0.000	0.000
344	A	620	HOH	0	-0.014	-0.013	6.777	-0.179	-0.179	0.000	0.000	0.000	0.000
345	A	621	HOH	0	0.040	0.026	41.797	0.000	0.000	0.000	0.000	0.000	0.000
346	A	626	HOH	0	-0.015	-0.012	17.356	-0.025	-0.025	0.000	0.000	0.000	0.000
347	A	628	HOH	0	-0.025	-0.015	36.730	0.002	0.002	0.000	0.000	0.000	0.000
348	A	629	HOH	0	-0.002	-0.004	20.644	0.006	0.006	0.000	0.000	0.000	0.000
349	A	635	HOH	0	0.010	0.008	22.608	0.014	0.014	0.000	0.000	0.000	0.000
350	A	636	HOH	0	-0.039	-0.017	21.053	0.005	0.005	0.000	0.000	0.000	0.000
351	A	637	HOH	0	0.010	-0.004	24.619	0.006	0.006	0.000	0.000	0.000	0.000
352	A	641	HOH	0	0.009	0.004	15.898	-0.011	-0.011	0.000	0.000	0.000	0.000
353	A	661	HOH	0	-0.003	-0.003	22.521	-0.012	-0.012	0.000	0.000	0.000	0.000
354	A	691	HOH	0	0.023	0.004	36.328	0.001	0.001	0.000	0.000	0.000	0.000
355	A	709	HOH	0	0.011	0.004	23.120	0.003	0.003	0.000	0.000	0.000	0.000
356	A	742	HOH	0	-0.047	-0.067	24.694	0.001	0.001	0.000	0.000	0.000	0.000
357	A	749	HOH	0	0.018	0.005	33.037	0.003	0.003	0.000	0.000	0.000	0.000
358	A	751	HOH	0	0.036	0.022	25.009	0.004	0.004	0.000	0.000	0.000	0.000
359	A	755	HOH	0	-0.032	-0.040	44.463	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	759	HOH	0	0.007	0.002	41.104	-0.001	-0.001	0.000	0.000	0.000	0.000

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