FMO DATABASE

FMODB ID: 59VMZ

Calculation Name: 5RGZ-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-(3-cyanophenyl)-n-(pyridin-3-yl)acetamide

ligand 3-letter code: UH1

PDB ID: 5RGZ

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	334
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4434597.633994
FMO2-HF: Nuclear repulsion	4310480.329741
FMO2-HF: Total energy	-124117.304253
FMO2-MP2: Total energy	-124466.592182

3D Structure

Snapshot

Ligand structure

UH1

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.
-105.233	-80.757	57.580	-24.080	-57.973	-0.035

Interactive mode: IFIE and PIEDA for fragment #334(A:1001:UH1 )

Summations of interaction energy for fragment #334(A:1001:UH1 )

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.
-105.233	-80.757	57.58	-24.08	-57.973	0.035

Interaction energy analysis for fragmet #334(A:1001:UH1 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.020

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	0.024	0.017	33.743	-0.008	-0.008	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.075	-0.036	30.543	-0.004	-0.004	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.019	0.002	25.243	0.023	0.023	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.951	0.962	22.941	-0.188	-0.188	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.899	0.962	17.364	-0.622	-0.622	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.025	0.001	20.405	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.032	0.020	17.380	0.072	0.072	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.002	-0.008	19.338	-0.087	-0.087	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.017	0.000	20.091	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.014	-0.028	18.086	0.053	0.053	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.029	19.943	0.051	0.051	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.884	0.942	22.564	-0.663	-0.663	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.044	0.033	16.339	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.797	-0.872	18.256	0.546	0.546	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.042	-0.004	19.288	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.048	-0.020	18.801	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.037	0.007	12.872	0.145	0.145	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.004	0.004	15.690	-0.184	-0.184	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.006	0.003	13.982	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.013	-0.017	12.361	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.017	0.017	12.116	-0.251	-0.251	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.039	-0.005	12.246	0.238	0.238	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.012	0.000	12.270	-0.236	-0.236	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.007	-0.010	10.921	0.131	0.131	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.049	0.000	6.699	-0.732	-0.732	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.006	-0.012	8.933	0.530	0.530	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.043	-0.019	6.070	-0.545	-0.545	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.062	-0.036	8.320	-0.451	-0.451	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.032	0.012	10.922	0.483	0.483	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	-0.003	13.599	-0.180	-0.180	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.022	-0.019	16.018	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.009	-0.002	18.731	-0.065	-0.065	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.784	-0.883	21.504	0.908	0.908	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.864	-0.909	23.883	0.721	0.721	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.006	0.009	17.745	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.008	-0.005	15.328	0.020	0.020	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.009	0.009	13.244	0.096	0.096	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.018	-0.002	10.077	-0.259	-0.259	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.038	0.025	4.885	-0.111	0.022	0.000	-0.005	-0.128	0.000
40	A	40	ARG	1	0.848	0.894	6.381	-6.689	-6.689	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.014	-0.010	2.625	-12.099	-9.704	2.608	-1.209	-3.793	0.001
42	A	42	VAL	0	0.011	0.005	5.669	-2.086	-2.017	0.000	-0.001	-0.068	0.000
43	A	43	ILE	0	-0.042	-0.035	8.439	-0.750	-0.750	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.092	-0.022	6.752	0.047	0.047	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.027	-0.001	8.291	-0.710	-0.710	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.007	-0.032	6.188	0.180	0.180	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.943	-0.963	6.860	-1.738	-1.738	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.777	-0.871	8.927	-0.629	-0.629	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.036	-0.019	3.357	-1.931	0.358	1.400	-0.833	-2.855	0.007
50	A	50	LEU	0	0.014	0.027	4.730	-0.390	-0.269	0.000	-0.006	-0.115	0.000
51	A	51	ASN	0	-0.073	-0.047	6.749	0.432	0.432	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.016	0.040	5.661	0.049	0.049	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.008	-0.011	8.905	0.541	0.541	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.016	-0.044	4.833	-0.196	-0.196	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.862	-0.939	11.285	1.321	1.321	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.894	-0.937	14.799	0.388	0.388	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.059	-0.044	10.506	-0.110	-0.110	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.001	-0.008	13.225	-0.124	-0.124	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.002	0.015	15.165	-0.120	-0.120	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.861	0.938	17.751	-0.315	-0.315	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.859	0.957	13.734	-0.157	-0.157	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.029	0.010	18.217	0.055	0.055	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.013	0.007	19.689	0.065	0.065	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.062	0.049	20.648	0.050	0.050	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.035	-0.010	18.051	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.012	0.012	13.008	-0.058	-0.058	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.016	-0.007	16.717	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.021	0.014	16.741	0.028	0.028	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.041	-0.024	18.201	-0.105	-0.105	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.056	0.028	18.806	0.069	0.069	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.018	20.530	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.020	-0.020	21.749	-0.062	-0.062	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.012	-0.002	24.059	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.027	0.026	20.962	0.077	0.077	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.016	0.015	21.306	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.931	0.969	23.059	-0.274	-0.274	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.024	0.013	19.371	0.061	0.061	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.062	-0.047	22.432	-0.061	-0.061	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.015	-0.009	22.014	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.038	-0.021	16.168	0.068	0.068	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.012	0.007	16.632	-0.045	-0.045	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.018	0.024	11.307	0.373	0.373	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.013	0.024	12.737	-0.354	-0.354	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.037	-0.024	11.468	0.231	0.231	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.035	-0.004	5.960	-0.176	-0.176	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.019	0.023	7.061	1.279	1.279	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.008	9.625	-0.531	-0.531	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.886	0.940	12.013	-1.664	-1.664	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.002	-0.018	14.603	-0.184	-0.184	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.843	0.921	17.563	-0.742	-0.742	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.007	-0.007	20.671	-0.082	-0.082	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.878	-0.943	23.223	0.371	0.371	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.039	-0.016	25.904	-0.046	-0.046	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.022	-0.003	25.452	0.057	0.057	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.013	-0.012	22.247	-0.156	-0.156	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.009	0.008	25.681	0.015	0.015	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.865	0.930	24.345	-0.456	-0.456	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.018	0.024	24.005	0.081	0.081	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.032	-0.002	23.164	-0.060	-0.060	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.883	0.912	26.001	-0.544	-0.544	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.056	-0.052	20.973	0.074	0.074	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.964	0.978	22.833	-0.958	-0.958	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.012	0.017	17.788	0.098	0.098	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	-0.009	18.828	-0.114	-0.114	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.838	0.904	12.835	-2.663	-2.663	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.044	-0.021	16.226	-0.216	-0.216	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.049	0.015	18.316	0.138	0.138	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.010	18.883	0.041	0.041	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.027	0.000	19.013	-0.160	-0.160	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.049	-0.016	20.110	-0.146	-0.146	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.016	-0.028	17.681	0.159	0.159	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.007	0.002	12.137	0.029	0.029	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.017	0.011	15.576	-0.094	-0.094	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.004	0.000	9.140	0.219	0.219	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.009	12.624	-0.317	-0.317	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.008	0.011	8.398	0.340	0.340	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.035	-0.006	9.487	-0.532	-0.532	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.060	0.025	6.420	0.271	0.271	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.000	0.001	10.936	-0.105	-0.105	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.038	0.019	12.621	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.071	-0.021	14.236	0.052	0.052	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.001	-0.022	13.795	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.074	-0.032	11.256	-0.208	-0.208	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.025	0.004	12.867	-0.144	-0.144	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.017	-0.004	12.970	0.236	0.236	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.012	0.014	7.231	-0.070	-0.070	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.022	0.012	14.081	0.243	0.243	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.058	-0.008	12.222	0.058	0.058	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.047	0.016	14.225	-0.055	-0.055	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.021	0.027	12.933	0.212	0.212	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.707	0.806	13.504	-1.417	-1.417	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.037	0.011	16.131	0.191	0.191	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.036	0.015	14.697	0.250	0.250	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.005	-0.008	13.535	0.240	0.240	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.007	-0.003	10.580	0.514	0.514	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.004	-0.006	8.290	-0.424	-0.424	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.874	0.930	8.656	-0.709	-0.709	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.002	0.008	6.922	-0.169	-0.169	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.027	-0.023	5.987	-0.986	-0.986	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.036	-0.018	2.293	-0.807	0.467	1.391	-0.833	-1.832	0.006
141	A	141	LEU	0	0.067	0.041	2.290	-7.711	-7.075	4.673	-1.769	-3.540	-0.015
142	A	142	ASN	0	0.040	0.020	1.980	-9.469	-7.871	6.686	-2.736	-5.547	-0.018
143	A	143	GLY	0	0.057	0.026	4.204	1.033	1.338	0.021	-0.033	-0.293	0.001
144	A	144	SER	0	-0.038	-0.025	3.591	1.676	2.367	0.034	-0.236	-0.490	0.002
145	A	145	CYS	0	-0.037	-0.003	3.009	0.494	1.840	0.798	-0.412	-1.732	0.003
146	A	146	GLY	0	0.075	0.025	5.169	-1.389	-1.334	0.000	-0.004	-0.050	0.000
147	A	147	SER	0	-0.037	-0.016	7.836	-0.840	-0.840	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.019	-0.006	9.543	0.722	0.722	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.010	-0.017	12.155	-0.266	-0.266	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.033	13.848	-0.039	-0.039	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.019	-0.006	17.599	-0.168	-0.168	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.064	-0.026	20.932	0.026	0.026	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.925	-0.949	24.027	0.689	0.689	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.053	0.024	27.634	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.869	-0.922	28.459	0.587	0.587	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.019	-0.001	25.899	0.020	0.020	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.003	0.000	20.493	0.008	0.008	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.011	-0.002	21.994	0.019	0.019	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.056	0.021	16.664	0.059	0.059	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.009	0.014	15.619	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.010	0.028	7.026	-0.135	-0.135	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.028	0.035	8.384	-0.472	-0.472	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.016	-0.033	1.856	-14.596	-20.802	15.322	-4.613	-4.503	0.045
164	A	164	HIS	0	-0.042	-0.020	2.568	0.383	1.348	1.345	-0.610	-1.701	0.009
165	A	165	MET	0	-0.017	-0.012	2.390	-13.942	-7.378	5.944	-3.667	-8.841	0.006
166	A	166	GLU	-1	-0.869	-0.928	2.199	-26.926	-22.059	10.234	-4.231	-10.870	-0.012
167	A	167	LEU	0	-0.025	-0.009	4.119	-2.719	-2.264	0.010	-0.103	-0.361	0.001
168	A	168	PRO	0	-0.001	-0.016	7.020	-1.206	-1.206	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.032	-0.021	9.132	-0.329	-0.329	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.024	0.024	6.093	-0.225	-0.225	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.040	-0.003	6.504	0.018	0.018	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.003	-0.006	2.960	0.682	2.083	0.161	-0.444	-1.119	0.000
173	A	173	ALA	0	0.036	0.019	6.371	-1.655	-1.655	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.042	0.004	6.354	2.659	2.659	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.029	-0.003	6.689	-0.611	-0.611	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.733	-0.847	9.254	2.749	2.749	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.025	-0.031	11.561	0.430	0.430	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.955	-0.965	13.834	1.656	1.656	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.004	-0.002	9.869	-0.075	-0.075	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.014	-0.012	9.526	0.558	0.558	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.050	0.004	3.216	-1.500	-0.555	0.100	-0.335	-0.711	0.005
182	A	182	TYR	0	-0.067	-0.016	9.414	-1.159	-1.159	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.044	0.004	10.849	0.421	0.421	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.043	-0.024	12.082	0.182	0.182	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.033	-0.001	7.324	-0.216	-0.216	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.034	0.021	6.075	0.130	0.130	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.697	-0.775	2.637	6.819	7.670	3.395	-1.380	-2.867	0.015
188	A	188	ARG	1	0.894	0.940	2.971	-4.136	-3.464	0.331	0.746	-1.749	-0.005
189	A	189	GLN	0	0.011	0.014	2.330	-9.263	-5.532	2.949	-2.418	-4.262	-0.016
190	A	190	THR	0	-0.017	-0.022	2.874	2.109	1.040	0.157	1.208	-0.295	0.000
191	A	191	ALA	0	-0.018	-0.011	6.023	0.411	0.411	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.021	0.019	4.742	0.859	0.938	0.000	-0.001	-0.077	0.000
193	A	193	ALA	0	0.002	-0.002	9.607	0.101	0.101	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.013	0.008	12.794	0.226	0.226	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	0.006	14.359	-0.277	-0.277	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.005	-0.013	17.515	0.015	0.015	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.805	-0.868	15.585	1.194	1.194	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.029	-0.045	18.219	-0.090	-0.090	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.014	-0.010	20.300	0.061	0.061	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.024	-0.006	18.727	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.003	-0.033	23.086	-0.041	-0.041	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.028	0.009	26.047	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.004	0.004	21.276	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.007	0.026	24.589	-0.043	-0.043	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.007	-0.008	26.387	-0.045	-0.045	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.017	0.018	27.091	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.016	0.004	25.516	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.001	0.002	27.733	-0.039	-0.039	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.007	-0.034	30.937	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.027	0.017	29.030	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.009	30.520	-0.028	-0.028	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.034	-0.011	32.012	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.046	-0.021	33.407	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.051	-0.035	31.785	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.007	0.007	34.615	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.869	-0.934	32.394	0.135	0.135	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.978	0.965	35.206	-0.169	-0.169	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.033	-0.020	32.551	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.009	0.002	33.451	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.012	36.671	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.010	0.012	38.995	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.914	0.947	41.486	-0.120	-0.120	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.036	-0.013	41.365	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.063	0.003	41.720	0.013	0.013	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.037	-0.039	37.878	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.021	0.009	40.652	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.064	0.027	35.505	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.007	-0.007	36.939	0.026	0.026	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.828	-0.883	38.165	0.244	0.244	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.029	0.013	31.155	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.036	0.001	33.114	0.015	0.015	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.020	0.010	33.490	0.011	0.011	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.018	-0.008	33.166	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	-0.004	29.901	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.019	0.010	29.252	0.025	0.025	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.889	0.958	29.561	-0.199	-0.199	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.022	-0.021	28.232	-0.033	-0.033	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.031	-0.005	24.021	0.046	0.046	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.034	0.010	24.323	0.050	0.050	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.866	-0.895	23.659	0.864	0.864	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.011	0.005	26.436	-0.054	-0.054	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.017	-0.006	29.483	0.043	0.043	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.036	-0.001	31.341	-0.032	-0.032	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.034	33.639	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.859	-0.920	32.267	0.609	0.609	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.006	-0.001	27.806	-0.041	-0.041	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.007	-0.005	31.885	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.849	-0.904	35.168	0.438	0.438	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.048	-0.021	29.601	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.029	-0.013	30.314	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.043	0.035	33.672	-0.031	-0.031	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.013	-0.019	34.844	-0.028	-0.028	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.003	0.011	30.824	-0.020	-0.020	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.043	-0.027	35.551	-0.029	-0.029	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.030	-0.021	38.293	-0.023	-0.023	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.042	-0.019	35.659	-0.026	-0.026	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.037	-0.038	36.667	-0.020	-0.020	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.008	0.020	39.822	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.025	0.001	38.333	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.067	0.063	39.276	0.024	0.024	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.053	0.018	35.062	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.003	-0.006	36.883	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.804	-0.884	38.978	0.234	0.234	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.024	0.007	33.868	-0.017	-0.017	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.064	-0.039	34.408	0.009	0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.016	0.015	35.432	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.006	-0.011	35.944	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.001	0.004	29.188	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.858	0.932	32.835	-0.235	-0.235	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.851	-0.940	34.928	0.160	0.160	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.005	0.011	31.260	-0.021	-0.021	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.061	-0.024	28.396	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.102	-0.050	31.766	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.080	-0.048	34.937	-0.031	-0.031	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.034	0.036	31.523	-0.023	-0.023	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.011	-0.014	28.034	0.008	0.008	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.118	-0.062	32.252	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.014	0.010	31.902	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.887	0.969	32.766	-0.090	-0.090	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.015	-0.001	28.619	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.024	0.001	28.849	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.032	-0.017	27.491	0.012	0.012	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.030	-0.003	26.615	0.009	0.009	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.012	-0.017	22.872	-0.045	-0.045	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.031	-0.004	24.868	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.053	-0.014	20.352	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.013	-0.020	24.884	0.012	0.012	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.774	-0.819	20.534	0.404	0.404	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.731	-0.820	19.422	0.802	0.802	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.788	-0.875	15.242	1.291	1.291	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.028	-0.008	19.526	0.028	0.028	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.021	0.021	22.138	-0.057	-0.057	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.036	-0.011	24.543	-0.045	-0.045	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.028	0.013	26.528	-0.041	-0.041	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.727	-0.810	22.371	0.853	0.853	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.008	0.005	25.771	-0.045	-0.045	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.041	0.022	28.312	-0.040	-0.040	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.898	0.967	23.775	-0.789	-0.789	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.014	-0.031	24.417	-0.075	-0.075	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.066	-0.038	28.671	-0.040	-0.040	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.075	-0.052	32.021	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.016	0.005	31.428	-0.020	-0.020	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.072	-0.041	29.940	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.932	-0.958	29.463	0.524	0.524	0.000	0.000	0.000	0.000
305	A	1103	HOH	0	0.003	-0.026	19.010	0.031	0.031	0.000	0.000	0.000	0.000
306	A	1110	HOH	0	-0.024	-0.031	21.347	0.006	0.006	0.000	0.000	0.000	0.000
307	A	1114	HOH	0	-0.058	-0.054	23.298	-0.030	-0.030	0.000	0.000	0.000	0.000
308	A	1128	HOH	0	-0.050	-0.035	43.075	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1132	HOH	0	-0.050	-0.044	22.851	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	1134	HOH	0	-0.013	-0.011	21.336	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1150	HOH	0	-0.014	-0.018	14.359	-0.137	-0.137	0.000	0.000	0.000	0.000
312	A	1161	HOH	0	-0.027	-0.031	3.839	-0.855	-0.546	0.021	-0.155	-0.174	0.000
313	A	1163	HOH	0	-0.011	-0.007	22.688	0.018	0.018	0.000	0.000	0.000	0.000
314	A	1164	HOH	0	0.018	-0.007	24.590	0.022	0.022	0.000	0.000	0.000	0.000
315	A	1168	HOH	0	-0.022	-0.019	23.237	-0.039	-0.039	0.000	0.000	0.000	0.000
316	A	1171	HOH	0	-0.030	-0.041	12.942	0.055	0.055	0.000	0.000	0.000	0.000
317	A	1175	HOH	0	-0.027	-0.035	16.155	0.094	0.094	0.000	0.000	0.000	0.000
318	A	1181	HOH	0	-0.023	-0.046	23.604	0.021	0.021	0.000	0.000	0.000	0.000
319	A	1188	HOH	0	-0.023	-0.035	20.307	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	1191	HOH	0	-0.064	-0.046	21.243	-0.032	-0.032	0.000	0.000	0.000	0.000
321	A	1194	HOH	0	-0.026	-0.028	37.579	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	1196	HOH	0	-0.007	-0.008	21.152	-0.039	-0.039	0.000	0.000	0.000	0.000
323	A	1197	HOH	0	-0.018	-0.027	9.888	0.425	0.425	0.000	0.000	0.000	0.000
324	A	1198	HOH	0	-0.012	-0.011	23.320	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	1211	HOH	0	0.000	-0.009	19.878	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	1227	HOH	0	-0.014	-0.017	22.014	-0.015	-0.015	0.000	0.000	0.000	0.000
327	A	1228	HOH	0	0.003	-0.008	9.372	0.134	0.134	0.000	0.000	0.000	0.000
328	A	1239	HOH	0	0.000	-0.007	8.210	-0.168	-0.168	0.000	0.000	0.000	0.000
329	A	1264	HOH	0	-0.008	-0.047	6.504	-0.418	-0.418	0.000	0.000	0.000	0.000
330	A	1281	HOH	0	0.013	-0.001	40.828	0.001	0.001	0.000	0.000	0.000	0.000
331	A	1284	HOH	0	0.013	0.003	27.557	0.005	0.005	0.000	0.000	0.000	0.000
332	A	1357	HOH	0	-0.028	-0.020	25.353	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	1378	HOH	0	0.035	0.026	40.425	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #334(A:1001:UH1 )