FMO DATABASE

FMODB ID: 5964Z

Calculation Name: 5RGZ-A-Xray170

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: 2020-11-02

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4432399.548537
FMO2-HF: Nuclear repulsion	4308283.168851
FMO2-HF: Total energy	-124116.379686
FMO2-MP2: Total energy	-124465.603077

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.
-90.171	-80.021	72.620	-23.097	-59.673	-0.068

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.
-90.171	-80.021	72.62	-23.097	-59.673	0.068

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 : 0.066 / q_NPA : 0.059

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	0.033	0.015	33.860	0.000	0.000	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.072	-0.027	30.699	-0.005	-0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.027	0.004	25.629	0.020	0.020	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.941	0.960	22.658	-0.201	-0.201	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.918	0.974	17.625	-0.640	-0.640	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.033	-0.002	20.568	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.036	0.019	17.579	0.073	0.073	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.011	-0.013	19.514	-0.084	-0.084	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.018	0.001	20.249	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.006	-0.031	18.155	0.049	0.049	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.021	0.025	20.069	0.030	0.030	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.947	0.969	22.532	-0.520	-0.520	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.049	0.030	16.324	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.808	-0.892	18.241	0.309	0.309	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.067	-0.018	19.270	-0.057	-0.057	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.042	-0.023	18.630	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.004	12.619	0.131	0.131	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.004	0.005	15.634	-0.143	-0.143	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.011	0.005	13.595	-0.111	-0.111	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.013	-0.013	12.587	0.087	0.087	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.033	0.018	12.183	-0.287	-0.287	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.019	0.010	12.221	0.307	0.307	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.026	-0.007	12.346	-0.259	-0.259	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.007	-0.014	11.130	0.139	0.139	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.043	0.006	6.822	-0.628	-0.628	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.001	-0.011	9.126	0.592	0.592	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.052	-0.023	6.210	-0.747	-0.747	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.063	-0.035	8.310	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.030	0.010	10.865	0.368	0.368	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	0.000	13.519	-0.129	-0.129	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.030	-0.022	15.851	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.013	-0.006	18.778	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.795	-0.889	21.656	0.709	0.709	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.932	-0.961	24.081	0.545	0.545	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.013	-0.001	17.869	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.007	-0.007	15.501	0.013	0.013	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.009	0.008	13.314	0.090	0.090	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.008	-0.010	10.253	-0.259	-0.259	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.045	0.030	5.167	0.122	0.237	0.000	-0.003	-0.112	0.000
40	A	40	ARG	1	0.840	0.889	6.367	-6.289	-6.289	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.041	-0.019	2.672	-11.998	-9.302	2.216	-1.162	-3.751	0.001
42	A	42	VAL	0	-0.001	-0.002	6.023	-1.864	-1.864	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.046	-0.042	8.669	-0.540	-0.540	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.084	-0.017	6.505	0.197	0.197	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.048	0.041	8.307	-0.775	-0.775	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.012	-0.028	6.035	0.071	0.071	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.939	-0.960	6.667	-1.804	-1.804	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.808	-0.919	8.648	-0.963	-0.963	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.050	-0.018	3.034	-1.207	0.721	0.498	-0.582	-1.844	0.005
50	A	50	LEU	0	-0.001	0.018	4.358	-0.583	-0.408	0.000	-0.028	-0.148	0.000
51	A	51	ASN	0	-0.067	-0.039	6.459	0.627	0.627	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.030	0.050	5.410	0.123	0.123	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.034	0.026	8.654	0.535	0.535	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.034	-0.034	4.635	-0.465	-0.349	0.000	-0.007	-0.108	0.000
55	A	55	GLU	-1	-0.895	-0.949	11.335	1.030	1.030	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.918	-0.962	14.826	0.259	0.259	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.063	-0.041	10.178	-0.099	-0.099	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.006	-0.015	13.253	-0.136	-0.136	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.003	0.019	15.353	-0.104	-0.104	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.869	0.940	17.834	-0.089	-0.089	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.876	0.961	14.419	0.285	0.285	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.035	0.012	18.509	0.078	0.078	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.038	0.025	20.014	0.035	0.035	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.050	0.049	20.992	0.033	0.033	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.030	-0.006	17.949	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.001	0.007	13.434	-0.098	-0.098	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.013	-0.003	16.751	0.044	0.044	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.031	0.019	16.794	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.027	-0.015	18.221	-0.056	-0.056	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.063	0.031	18.881	0.035	0.035	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.022	0.014	20.592	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.016	-0.024	21.682	-0.091	-0.091	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.020	-0.005	24.023	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.026	-0.008	20.952	0.023	0.023	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.019	0.019	21.325	0.025	0.025	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.956	1.002	23.250	-0.102	-0.102	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.025	0.013	19.686	0.059	0.059	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.061	-0.049	22.745	-0.044	-0.044	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.031	-0.017	22.229	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.033	-0.028	16.683	0.022	0.022	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.023	0.001	16.790	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.053	0.046	11.368	0.279	0.279	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.015	0.013	12.738	-0.251	-0.251	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.046	-0.026	11.178	0.209	0.209	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.037	-0.016	5.812	-0.080	-0.080	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.016	0.025	7.067	1.042	1.042	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.009	0.001	9.663	-0.443	-0.443	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.898	0.954	12.165	-1.455	-1.455	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.002	-0.020	15.000	-0.147	-0.147	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.967	1.000	17.795	-0.516	-0.516	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.002	-0.013	20.906	-0.084	-0.084	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.910	-0.965	23.488	0.213	0.213	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.036	-0.011	26.173	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.028	-0.001	25.704	0.040	0.040	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.022	-0.017	22.086	-0.135	-0.135	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.008	0.009	25.562	0.026	0.026	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.904	0.960	24.534	-0.232	-0.232	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.021	0.026	24.133	0.064	0.064	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.032	0.002	22.871	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.903	0.933	25.797	-0.448	-0.448	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.052	-0.042	21.212	0.063	0.063	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.968	0.981	22.812	-0.858	-0.858	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.012	0.020	17.789	0.075	0.075	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.005	-0.010	18.688	-0.091	-0.091	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.847	0.913	12.687	-2.618	-2.618	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.047	-0.022	16.041	-0.199	-0.199	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.039	0.009	17.992	0.107	0.107	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.006	18.608	0.034	0.034	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.027	0.000	19.177	-0.164	-0.164	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.035	-0.018	19.990	-0.135	-0.135	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.032	-0.035	17.900	0.162	0.162	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.004	-0.001	12.047	0.023	0.023	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.006	0.002	15.786	-0.064	-0.064	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.001	0.001	9.330	0.187	0.187	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.009	12.802	-0.277	-0.277	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.005	0.005	8.516	0.251	0.251	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.025	0.006	9.477	-0.395	-0.395	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.054	0.029	6.325	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.012	-0.008	11.011	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.038	0.019	12.719	0.087	0.087	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.068	-0.022	14.303	0.130	0.130	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.020	-0.020	13.810	-0.050	-0.050	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.071	-0.033	11.311	-0.178	-0.178	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.016	0.002	12.936	-0.089	-0.089	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.016	-0.002	13.074	0.187	0.187	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.009	0.012	7.563	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.042	0.034	14.263	0.181	0.181	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.055	-0.008	12.440	0.077	0.077	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.039	0.012	14.432	-0.079	-0.079	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.017	0.029	12.873	0.255	0.255	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.728	0.830	13.688	-1.563	-1.563	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.037	0.013	16.342	0.189	0.189	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.029	0.021	14.855	0.227	0.227	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.001	-0.015	13.046	0.267	0.267	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.014	-0.013	10.802	0.527	0.527	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.014	-0.006	8.506	-0.478	-0.478	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.876	0.932	8.863	-0.763	-0.763	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.025	0.013	7.131	-0.271	-0.271	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.057	-0.035	6.120	-0.863	-0.863	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.009	-0.014	2.469	-1.280	0.182	0.891	-0.647	-1.707	0.004
141	A	141	LEU	0	0.055	0.037	2.248	-7.629	-7.027	4.373	-1.741	-3.235	-0.017
142	A	142	ASN	0	0.033	0.014	2.527	-6.051	-2.536	2.295	-1.702	-4.107	-0.003
143	A	143	GLY	0	0.046	0.022	3.883	1.674	1.836	0.035	0.124	-0.321	0.002
144	A	144	SER	0	-0.031	-0.023	3.610	1.938	2.680	0.047	-0.253	-0.535	0.002
145	A	145	CYS	0	-0.039	0.006	3.116	-0.136	1.417	1.101	-0.645	-2.010	0.005
146	A	146	GLY	0	0.081	0.025	5.097	-0.958	-0.896	0.000	-0.004	-0.058	0.000
147	A	147	SER	0	-0.046	-0.039	7.659	-0.515	-0.515	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.016	-0.003	9.236	0.683	0.683	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.009	-0.014	11.898	-0.215	-0.215	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.026	-0.031	13.738	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.026	-0.007	17.491	-0.130	-0.130	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.019	20.867	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.939	-0.952	23.968	0.620	0.620	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.049	0.019	27.550	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.886	-0.938	28.435	0.492	0.492	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.093	-0.038	26.787	0.033	0.033	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.007	-0.003	20.312	0.014	0.014	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.004	0.005	21.738	0.027	0.027	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.036	0.003	16.394	0.055	0.055	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.000	-0.002	15.530	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.026	0.033	6.850	0.024	0.024	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.034	0.038	8.513	-0.495	-0.495	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.020	-0.038	1.711	-12.701	-26.417	26.196	-7.343	-5.137	0.044
164	A	164	HIS	0	-0.043	-0.011	2.493	0.419	1.303	1.771	-0.712	-1.942	0.009
165	A	165	MET	0	-0.016	-0.016	2.431	-17.886	-10.984	8.004	-4.234	-10.672	0.003
166	A	166	GLU	-1	-0.900	-0.948	1.958	-20.900	-18.094	10.708	-4.246	-9.268	0.011
167	A	167	LEU	0	-0.023	-0.005	3.864	-1.498	-0.898	0.018	-0.106	-0.513	0.001
168	A	168	PRO	0	0.009	-0.014	6.547	-1.164	-1.164	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.036	-0.022	8.561	-0.391	-0.391	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.021	0.022	6.364	-0.376	-0.376	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.044	-0.003	6.607	-0.122	-0.122	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.006	0.003	3.099	0.906	2.135	0.092	-0.366	-0.956	0.001
173	A	173	ALA	0	0.029	0.017	6.024	-1.632	-1.632	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.046	0.000	6.160	2.094	2.094	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	-0.002	6.365	-0.494	-0.494	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.755	-0.867	9.013	2.462	2.462	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.032	-0.041	11.421	0.375	0.375	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.973	-0.969	13.752	1.533	1.533	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.009	-0.012	9.735	-0.056	-0.056	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.001	0.001	9.285	0.741	0.741	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.044	-0.003	2.881	-2.075	-1.108	0.380	-0.328	-1.019	0.007
182	A	182	TYR	0	-0.073	-0.029	9.026	-1.193	-1.193	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.034	-0.004	10.419	0.480	0.480	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.036	-0.024	11.609	0.167	0.167	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.036	-0.001	6.830	-0.245	-0.245	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.022	0.008	5.704	0.056	0.056	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.696	-0.814	2.469	8.689	6.727	9.009	-2.661	-4.385	0.018
188	A	188	ARG	1	0.873	0.913	2.646	-2.893	-5.520	1.210	4.169	-2.752	-0.007
189	A	189	GLN	0	0.000	0.013	2.315	-8.215	-4.959	3.499	-2.285	-4.469	-0.018
190	A	190	THR	0	-0.027	-0.032	2.741	3.045	1.241	0.240	1.886	-0.321	0.000
191	A	191	ALA	0	0.006	0.000	6.081	0.621	0.621	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.007	0.009	4.662	0.634	0.719	0.000	-0.002	-0.083	0.000
193	A	193	ALA	0	0.005	-0.003	9.589	0.206	0.206	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.011	0.008	12.557	0.189	0.189	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.003	-0.001	14.187	-0.297	-0.297	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.009	-0.017	17.551	0.036	0.036	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.801	-0.875	15.534	1.433	1.433	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.045	-0.053	18.388	-0.095	-0.095	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.010	0.005	20.491	0.062	0.062	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.025	-0.003	18.972	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.006	-0.050	23.295	-0.045	-0.045	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.008	26.234	-0.048	-0.048	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.018	0.018	21.537	-0.070	-0.070	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.002	0.022	24.763	-0.048	-0.048	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.009	26.589	-0.048	-0.048	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.015	0.017	27.311	-0.036	-0.036	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.011	0.003	25.653	-0.032	-0.032	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.003	0.000	27.933	-0.040	-0.040	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.039	31.132	-0.025	-0.025	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.028	0.016	29.216	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.001	0.001	30.801	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.038	-0.013	32.194	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.047	-0.023	33.686	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.054	-0.041	31.949	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.005	0.006	34.790	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.842	-0.918	32.517	0.169	0.169	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.944	0.950	35.382	-0.179	-0.179	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.043	-0.026	32.662	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.008	-0.006	33.728	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.009	0.017	36.841	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.008	0.013	39.177	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.910	0.943	41.667	-0.146	-0.146	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.039	-0.014	41.340	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.054	0.000	41.902	0.013	0.013	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.045	-0.027	38.120	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.022	0.023	40.865	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.068	0.027	35.641	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.005	-0.007	37.141	0.035	0.035	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.839	-0.902	38.357	0.291	0.291	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.022	0.008	31.286	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.051	0.005	33.210	0.023	0.023	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.029	0.009	33.676	0.017	0.017	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.013	-0.006	33.245	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	-0.004	30.049	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.025	0.013	29.429	0.035	0.035	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.899	0.965	29.725	-0.261	-0.261	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.033	-0.028	28.339	-0.029	-0.029	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.014	0.003	24.113	0.037	0.037	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.011	0.003	24.499	0.049	0.049	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.892	-0.914	23.870	0.971	0.971	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.003	0.022	26.635	-0.063	-0.063	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.023	-0.011	29.692	0.039	0.039	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.031	-0.002	31.019	-0.036	-0.036	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.012	-0.018	33.690	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.832	-0.905	31.893	0.627	0.627	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.019	-0.013	27.752	-0.042	-0.042	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.020	-0.015	32.108	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.856	-0.921	35.389	0.455	0.455	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.040	-0.023	29.721	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.034	-0.016	30.622	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.043	0.033	33.894	-0.030	-0.030	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.017	-0.018	34.991	-0.028	-0.028	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.002	0.008	31.089	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.043	-0.016	35.765	-0.027	-0.027	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.021	-0.021	38.508	-0.022	-0.022	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.042	-0.019	35.725	-0.031	-0.031	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.046	-0.039	36.808	-0.019	-0.019	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.016	0.026	40.027	-0.017	-0.017	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.015	0.005	38.630	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.057	0.048	39.487	0.023	0.023	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.059	0.021	35.355	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.018	-0.019	37.092	0.007	0.007	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.817	-0.892	39.181	0.256	0.256	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.024	0.008	34.089	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.055	-0.028	34.606	0.013	0.013	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.016	0.016	35.626	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.013	-0.003	36.150	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.013	0.001	29.401	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.909	0.946	33.014	-0.269	-0.269	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.931	-0.977	35.109	0.206	0.206	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.029	-0.005	31.459	-0.016	-0.016	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.058	-0.021	28.703	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.083	-0.039	31.929	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.035	-0.016	35.091	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.016	0.024	31.666	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.021	-0.018	28.469	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.078	-0.044	32.391	-0.025	-0.025	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.014	0.009	32.011	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.889	0.967	32.879	-0.142	-0.142	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.007	-0.012	28.980	0.008	0.008	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.012	0.020	28.998	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.022	-0.015	27.611	0.015	0.015	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.036	-0.007	26.768	0.008	0.008	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.031	-0.021	23.280	-0.033	-0.033	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.033	-0.007	25.005	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.052	-0.015	20.608	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.011	-0.016	25.033	0.005	0.005	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.792	-0.847	20.635	0.500	0.500	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.739	-0.838	19.604	0.893	0.893	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.823	-0.913	15.428	1.344	1.344	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.037	-0.015	19.735	0.007	0.007	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.013	0.026	22.423	-0.053	-0.053	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.031	-0.014	24.764	-0.050	-0.050	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.029	0.013	26.862	-0.041	-0.041	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.770	-0.856	22.516	0.818	0.818	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.015	-0.001	25.982	-0.046	-0.046	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.013	0.006	28.520	-0.041	-0.041	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.939	0.973	24.473	-0.725	-0.725	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.001	-0.018	24.875	-0.074	-0.074	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.058	-0.036	28.863	-0.032	-0.032	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.065	-0.017	32.214	-0.025	-0.025	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.001	0.012	31.611	-0.021	-0.021	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.069	-0.038	30.163	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.943	-0.966	29.647	0.454	0.454	0.000	0.000	0.000	0.000
305	A	1103	HOH	0	-0.008	-0.041	19.514	0.014	0.014	0.000	0.000	0.000	0.000
306	A	1110	HOH	0	-0.014	-0.029	21.556	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	1114	HOH	0	-0.063	-0.059	23.278	-0.026	-0.026	0.000	0.000	0.000	0.000
308	A	1128	HOH	0	-0.034	-0.032	43.370	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1132	HOH	0	-0.056	-0.039	23.541	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	1134	HOH	0	-0.040	-0.035	22.370	0.014	0.014	0.000	0.000	0.000	0.000
311	A	1150	HOH	0	-0.005	-0.008	14.115	-0.125	-0.125	0.000	0.000	0.000	0.000
312	A	1161	HOH	0	-0.025	-0.038	3.669	-1.383	-0.981	0.037	-0.219	-0.220	0.000
313	A	1163	HOH	0	0.035	0.021	23.764	0.013	0.013	0.000	0.000	0.000	0.000
314	A	1164	HOH	0	0.028	0.002	24.831	0.017	0.017	0.000	0.000	0.000	0.000
315	A	1168	HOH	0	-0.024	-0.020	23.887	-0.020	-0.020	0.000	0.000	0.000	0.000
316	A	1171	HOH	0	-0.014	-0.019	12.940	0.082	0.082	0.000	0.000	0.000	0.000
317	A	1175	HOH	0	0.002	0.002	16.113	0.068	0.068	0.000	0.000	0.000	0.000
318	A	1181	HOH	0	-0.006	-0.026	23.837	0.019	0.019	0.000	0.000	0.000	0.000
319	A	1188	HOH	0	-0.018	-0.016	20.476	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	1191	HOH	0	-0.046	-0.026	21.580	-0.025	-0.025	0.000	0.000	0.000	0.000
321	A	1194	HOH	0	-0.025	-0.021	37.747	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	1196	HOH	0	-0.009	-0.019	21.401	-0.034	-0.034	0.000	0.000	0.000	0.000
323	A	1197	HOH	0	-0.006	-0.010	9.509	0.383	0.383	0.000	0.000	0.000	0.000
324	A	1198	HOH	0	0.000	0.005	23.746	-0.023	-0.023	0.000	0.000	0.000	0.000
325	A	1211	HOH	0	0.013	0.010	19.747	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	1227	HOH	0	0.013	0.011	22.379	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	1228	HOH	0	0.004	-0.006	9.036	0.179	0.179	0.000	0.000	0.000	0.000
328	A	1239	HOH	0	0.010	0.010	8.169	-0.159	-0.159	0.000	0.000	0.000	0.000
329	A	1264	HOH	0	0.020	0.001	6.575	-0.415	-0.415	0.000	0.000	0.000	0.000
330	A	1281	HOH	0	0.015	0.005	40.954	0.002	0.002	0.000	0.000	0.000	0.000
331	A	1284	HOH	0	0.021	0.013	26.974	0.001	0.001	0.000	0.000	0.000	0.000
332	A	1357	HOH	0	-0.039	-0.031	25.683	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	1378	HOH	0	0.028	0.015	41.240	-0.002	-0.002	0.000	0.000	0.000	0.000

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