FMO DATABASE

FMODB ID: 1JLRZ

Calculation Name: 5RGW-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-(5-cyanopyridin-3-yl)-n-(pyridin-3-yl)acetamide

ligand 3-letter code: UGM

PDB ID: 5RGW

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	327
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4411626.742977
FMO2-HF: Nuclear repulsion	4288025.668925
FMO2-HF: Total energy	-123601.074052
FMO2-MP2: Total energy	-123949.077653

3D Structure

Snapshot

Ligand structure

UGM

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.
-102.773	-76.925	52.828	-22.755	-55.921	-0.055

Interactive mode: IFIE and PIEDA for fragment #327(A:1001:UGM )

Summations of interaction energy for fragment #327(A:1001:UGM )

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.
-102.773	-76.925	52.828	-22.755	-55.921	0.055

Interaction energy analysis for fragmet #327(A:1001:UGM )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.031

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	0.011	0.008	33.952	-0.005	-0.005	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.056	-0.020	30.508	-0.011	-0.011	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.010	-0.005	25.105	0.021	0.021	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.951	0.962	22.886	0.004	0.004	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.893	0.960	17.265	-0.311	-0.311	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.021	0.000	20.303	-0.039	-0.039	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.029	0.021	17.239	0.063	0.063	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.004	-0.008	19.213	-0.057	-0.057	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.014	0.000	20.000	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.007	-0.032	17.982	0.050	0.050	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.036	0.032	19.869	0.037	0.037	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.877	0.937	22.516	-0.434	-0.434	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.042	0.031	16.371	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.850	-0.910	18.228	0.229	0.229	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.081	-0.030	19.266	-0.043	-0.043	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.035	-0.020	18.886	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.040	0.006	12.927	0.124	0.124	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	0.001	15.753	-0.141	-0.141	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.014	0.005	14.042	-0.056	-0.056	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.019	-0.018	12.632	0.069	0.069	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.004	-0.015	12.530	-0.136	-0.136	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.045	-0.009	12.470	0.272	0.272	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.009	0.002	12.552	-0.228	-0.228	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.006	-0.011	11.306	0.144	0.144	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.042	0.003	7.081	-0.684	-0.684	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.019	0.009	9.255	0.639	0.639	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.040	-0.007	6.340	-0.611	-0.611	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.064	-0.037	8.361	-0.237	-0.237	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.033	0.012	10.964	0.387	0.387	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.001	-0.001	13.696	-0.138	-0.138	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.032	-0.023	16.073	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.008	-0.004	18.888	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.779	-0.881	21.696	0.673	0.673	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.871	-0.913	24.051	0.527	0.527	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.006	0.007	17.960	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	-0.001	15.511	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.003	0.003	13.487	0.092	0.092	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	-0.001	10.283	-0.227	-0.227	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.042	0.027	5.111	-0.033	0.081	0.000	-0.003	-0.111	0.000
40	A	40	ARG	1	0.856	0.895	6.589	-5.768	-5.768	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.018	-0.009	2.718	-10.392	-8.355	1.736	-0.935	-2.838	0.001
42	A	42	VAL	0	0.007	0.001	5.747	-1.810	-1.757	0.000	-0.001	-0.053	0.000
43	A	43	ILE	0	-0.048	-0.039	8.715	-0.592	-0.592	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.079	-0.023	6.779	0.194	0.194	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.012	-0.002	8.359	-0.675	-0.675	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.045	-0.056	6.392	-0.046	-0.046	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.838	-0.903	6.845	-1.473	-1.473	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.805	-0.897	9.282	0.161	0.161	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.022	-0.008	2.907	-1.882	0.519	2.435	-0.872	-3.965	0.008
50	A	50	LEU	0	0.000	0.014	4.940	1.151	1.292	0.000	-0.004	-0.137	0.000
51	A	51	ASN	0	-0.094	-0.065	7.209	0.393	0.393	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.023	0.043	5.704	-0.237	-0.237	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.016	-0.015	8.889	0.419	0.419	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.011	-0.044	4.845	-0.505	-0.411	0.000	-0.005	-0.088	0.000
55	A	55	GLU	-1	-0.854	-0.936	11.309	1.186	1.186	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.898	-0.938	14.865	0.564	0.564	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.064	-0.046	10.621	-0.128	-0.128	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.001	-0.009	13.371	-0.150	-0.150	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.001	0.017	15.255	-0.122	-0.122	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.854	0.932	17.774	-0.384	-0.384	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.875	0.965	13.851	-0.131	-0.131	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.032	0.011	18.240	0.056	0.056	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.019	0.008	19.710	0.044	0.044	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.050	0.033	20.715	0.023	0.023	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.033	-0.016	18.309	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.002	0.008	13.079	-0.070	-0.070	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.023	-0.007	17.060	0.025	0.025	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.026	0.018	17.095	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.044	-0.027	18.411	-0.067	-0.067	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.062	0.033	18.825	0.031	0.031	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.013	20.493	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.015	-0.016	21.496	-0.074	-0.074	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.014	-0.002	23.986	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.016	0.019	21.376	0.048	0.048	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.012	0.015	21.575	0.020	0.020	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.914	0.962	23.323	-0.155	-0.155	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.020	0.010	19.505	0.052	0.052	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.059	-0.045	22.587	-0.039	-0.039	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.014	-0.008	22.214	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.032	-0.018	16.294	0.043	0.043	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.017	0.006	16.843	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.021	0.028	11.490	0.287	0.287	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.025	0.030	13.017	-0.304	-0.304	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.035	-0.025	11.714	0.192	0.192	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.035	-0.005	6.192	-0.080	-0.080	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.015	0.021	7.315	0.923	0.923	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.018	-0.007	9.887	-0.381	-0.381	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.884	0.942	12.258	-1.350	-1.350	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.003	-0.015	14.770	-0.126	-0.126	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.841	0.917	17.791	-0.565	-0.565	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.010	-0.007	20.840	-0.066	-0.066	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.878	-0.943	23.406	0.229	0.229	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.042	-0.015	26.075	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.026	-0.001	25.617	0.041	0.041	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.034	-0.027	22.256	-0.119	-0.119	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.013	0.012	25.738	0.017	0.017	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.901	0.960	24.181	-0.199	-0.199	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.025	0.025	24.271	0.057	0.057	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.036	-0.003	23.156	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.881	0.910	26.151	-0.377	-0.377	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.061	-0.055	21.243	0.051	0.051	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.965	0.977	23.095	-0.722	-0.722	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.014	0.017	18.140	0.069	0.069	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.007	-0.004	19.089	-0.079	-0.079	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.839	0.907	13.075	-2.263	-2.263	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.022	16.223	-0.173	-0.173	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.049	0.015	18.479	0.138	0.138	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.015	0.009	18.831	0.016	0.016	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.033	0.003	18.927	-0.129	-0.129	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.047	-0.013	20.121	-0.131	-0.131	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.009	-0.024	17.573	0.130	0.130	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.010	0.000	12.080	0.019	0.019	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.020	0.012	15.495	-0.097	-0.097	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.001	0.001	9.088	0.201	0.201	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	0.011	12.559	-0.272	-0.272	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.010	0.009	8.311	0.277	0.277	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.033	0.000	9.492	-0.396	-0.396	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.059	0.024	6.324	0.064	0.064	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.004	-0.002	10.877	-0.069	-0.069	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.044	0.023	12.654	0.060	0.060	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.075	-0.023	14.181	0.093	0.093	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.001	-0.021	13.750	-0.059	-0.059	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.074	-0.034	11.240	-0.193	-0.193	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	0.001	12.854	-0.102	-0.102	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.014	-0.003	12.900	0.183	0.183	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.014	0.017	7.209	-0.114	-0.114	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.024	0.015	13.986	0.199	0.199	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.055	-0.009	12.200	0.013	0.013	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.039	0.013	14.188	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.017	0.031	13.119	0.171	0.171	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.716	0.809	13.428	-1.084	-1.084	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.035	0.011	16.068	0.185	0.185	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.035	0.016	14.684	0.210	0.210	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.001	-0.013	13.634	0.252	0.252	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.005	-0.001	10.520	0.436	0.436	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.002	-0.010	8.327	-0.375	-0.375	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.886	0.941	8.589	-0.414	-0.414	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.016	0.012	6.793	-0.093	-0.093	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.040	-0.028	5.964	-0.903	-0.903	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.044	-0.024	2.336	-0.615	0.653	1.353	-0.822	-1.799	0.006
141	A	141	LEU	0	0.065	0.041	2.309	-8.400	-7.677	4.630	-1.750	-3.603	-0.014
142	A	142	ASN	0	0.031	0.014	2.061	-9.473	-7.115	4.676	-2.238	-4.797	-0.017
143	A	143	GLY	0	0.059	0.025	4.312	1.057	1.349	0.013	-0.047	-0.258	0.001
144	A	144	SER	0	-0.032	-0.020	3.497	1.688	2.476	0.059	-0.282	-0.565	0.002
145	A	145	CYS	0	-0.046	-0.007	3.133	0.633	1.801	0.655	-0.336	-1.486	0.002
146	A	146	GLY	0	0.077	0.024	5.251	-1.141	-1.097	0.000	-0.003	-0.041	0.000
147	A	147	SER	0	-0.039	-0.017	7.854	-0.668	-0.668	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.019	-0.008	9.636	0.645	0.645	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.010	-0.017	12.144	-0.247	-0.247	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.025	-0.030	13.867	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.010	-0.010	17.619	-0.147	-0.147	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.059	-0.025	20.827	0.024	0.024	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.929	-0.949	23.974	0.497	0.497	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.052	0.023	27.573	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.870	-0.920	28.532	0.401	0.401	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.015	0.001	26.102	0.016	0.016	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.002	-0.001	20.503	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.018	-0.006	22.129	0.023	0.023	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.044	0.006	16.864	0.036	0.036	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.006	0.019	15.699	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.013	0.023	7.032	-0.076	-0.076	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.031	0.039	8.626	-0.408	-0.408	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.006	-0.028	1.862	-14.223	-20.190	14.936	-4.562	-4.407	0.043
164	A	164	HIS	0	-0.038	-0.013	2.724	-0.043	1.025	0.747	-0.457	-1.358	0.007
165	A	165	MET	0	-0.020	-0.015	2.487	-13.453	-6.935	5.176	-3.343	-8.351	0.006
166	A	166	GLU	-1	-0.827	-0.892	2.090	-25.817	-21.601	10.678	-4.391	-10.503	-0.005
167	A	167	LEU	0	-0.025	-0.009	4.035	-1.696	-1.224	0.010	-0.111	-0.371	0.001
168	A	168	PRO	0	0.001	-0.015	6.871	-1.392	-1.392	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.036	-0.025	8.812	-0.459	-0.459	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.022	0.024	5.960	-0.290	-0.290	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.033	0.000	6.560	-0.193	-0.193	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.033	-0.039	2.924	1.466	2.808	0.147	-0.422	-1.067	0.000
173	A	173	ALA	0	0.028	0.013	6.388	-1.338	-1.338	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.043	0.006	6.451	2.123	2.123	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.002	6.945	-0.448	-0.448	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.729	-0.841	9.501	2.246	2.246	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.026	-0.034	11.863	0.343	0.343	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.970	-0.971	14.123	1.379	1.379	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.005	-0.003	10.162	-0.044	-0.044	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.009	-0.016	9.810	0.528	0.528	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.057	0.015	3.402	-1.198	-0.428	0.047	-0.264	-0.553	0.003
182	A	182	TYR	0	-0.060	-0.013	9.603	-0.952	-0.952	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.041	0.003	10.992	0.368	0.368	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.044	-0.025	12.170	0.154	0.154	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.035	-0.002	7.324	-0.118	-0.118	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.035	0.019	6.087	-0.050	-0.050	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.697	-0.774	2.666	5.975	7.079	2.705	-1.259	-2.550	0.013
188	A	188	ARG	1	0.889	0.948	3.015	-5.852	-5.158	0.227	0.753	-1.674	-0.005
189	A	189	GLN	0	0.011	0.013	2.714	-6.497	-2.334	2.412	-1.989	-4.586	-0.001
190	A	190	THR	0	-0.025	-0.026	3.513	-2.927	-3.205	0.180	0.663	-0.564	0.004
191	A	191	ALA	0	-0.016	-0.011	6.383	0.520	0.520	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.022	0.020	4.709	-0.031	0.057	0.000	-0.001	-0.086	0.000
193	A	193	ALA	0	-0.002	-0.005	9.451	0.011	0.011	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.011	0.007	12.657	0.159	0.159	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.015	0.008	14.256	-0.245	-0.245	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.010	-0.016	17.479	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.811	-0.878	15.501	0.929	0.929	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.030	-0.046	18.140	-0.090	-0.090	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.015	-0.010	20.202	0.035	0.035	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.028	-0.006	18.618	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.007	-0.034	22.979	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.025	0.007	25.909	-0.041	-0.041	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.002	-0.003	21.194	-0.038	-0.038	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.005	0.027	24.517	-0.043	-0.043	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.008	-0.006	26.291	-0.039	-0.039	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.020	27.019	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.019	0.007	25.453	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.009	0.004	27.617	-0.034	-0.034	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.035	30.814	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.020	0.013	28.940	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	-0.007	30.402	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.028	-0.006	31.916	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.044	-0.021	33.266	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.055	-0.040	31.723	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.005	0.007	34.555	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.865	-0.928	32.248	0.039	0.039	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.976	0.962	35.092	-0.093	-0.093	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.031	-0.019	32.470	0.006	0.006	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.008	0.003	33.334	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.016	0.009	36.572	0.012	0.012	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.010	0.012	38.923	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.917	0.946	41.338	-0.077	-0.077	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.040	-0.014	41.268	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.065	0.002	41.536	0.010	0.010	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.036	-0.040	37.744	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.017	0.007	40.492	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.067	0.028	35.333	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.003	-0.006	36.757	0.023	0.023	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.829	-0.881	38.058	0.207	0.207	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.023	0.011	31.025	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.040	0.001	32.965	0.010	0.010	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.031	0.007	33.383	0.012	0.012	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.015	-0.009	33.135	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	-0.001	29.838	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.026	0.012	29.196	0.023	0.023	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.896	0.961	29.381	-0.172	-0.172	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.031	-0.024	28.118	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.019	0.001	23.849	0.039	0.039	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.023	0.003	24.210	0.033	0.033	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.866	-0.893	23.539	0.771	0.771	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.011	0.006	26.314	-0.053	-0.053	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.018	-0.007	29.327	0.033	0.033	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.037	-0.001	31.223	-0.023	-0.023	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.001	-0.036	33.502	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.861	-0.920	32.278	0.512	0.512	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.003	-0.001	27.594	-0.040	-0.040	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.023	-0.012	31.750	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.838	-0.910	35.053	0.358	0.358	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.056	-0.027	29.498	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.029	-0.012	30.193	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.031	0.028	33.535	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.012	-0.018	34.750	-0.024	-0.024	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.010	0.010	30.686	-0.019	-0.019	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.046	-0.026	35.416	-0.023	-0.023	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.031	-0.022	38.163	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.042	-0.018	35.552	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.033	-0.036	36.549	-0.017	-0.017	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.004	0.019	39.719	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.020	0.005	38.228	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.056	0.058	39.138	0.019	0.019	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.056	0.019	34.926	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.001	-0.006	36.752	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.801	-0.885	38.894	0.178	0.178	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.024	0.009	33.734	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.066	-0.040	34.262	0.007	0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.021	0.021	35.325	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.004	-0.009	35.861	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.006	0.004	29.104	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.861	0.931	32.796	-0.195	-0.195	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.857	-0.945	34.801	0.119	0.119	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.004	0.013	31.194	-0.018	-0.018	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.065	-0.022	28.383	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.101	-0.052	31.694	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.079	-0.045	34.873	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.034	0.035	31.440	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.012	-0.016	27.957	0.011	0.011	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.115	-0.060	32.151	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.015	0.012	31.830	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.882	0.964	32.597	-0.028	-0.028	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.021	0.002	28.487	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.028	0.001	28.747	0.007	0.007	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.032	-0.020	27.405	0.003	0.003	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.031	-0.005	26.454	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.011	-0.018	22.803	-0.047	-0.047	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.033	-0.002	24.770	0.013	0.013	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.055	-0.015	20.268	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.013	-0.022	24.808	0.007	0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.768	-0.818	20.479	0.176	0.176	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.731	-0.817	19.329	0.584	0.584	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.779	-0.867	15.147	0.884	0.884	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.027	-0.009	19.428	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.014	0.015	22.051	-0.031	-0.031	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.045	-0.007	24.458	-0.041	-0.041	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.021	0.011	26.292	-0.037	-0.037	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.727	-0.806	22.269	0.589	0.589	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.010	0.003	25.669	-0.042	-0.042	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.045	0.022	28.219	-0.033	-0.033	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.896	0.966	23.676	-0.551	-0.551	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.013	-0.031	24.343	-0.061	-0.061	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.067	-0.037	28.574	-0.034	-0.034	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.081	-0.056	31.899	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.016	0.007	31.239	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.067	-0.039	29.796	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.929	-0.959	29.430	0.330	0.330	0.000	0.000	0.000	0.000
305	A	1102	HOH	0	0.003	-0.025	18.945	0.024	0.024	0.000	0.000	0.000	0.000
306	A	1114	HOH	0	-0.018	-0.030	21.707	0.002	0.002	0.000	0.000	0.000	0.000
307	A	1121	HOH	0	-0.059	-0.056	23.354	-0.026	-0.026	0.000	0.000	0.000	0.000
308	A	1133	HOH	0	-0.049	-0.036	42.900	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1146	HOH	0	-0.035	-0.045	12.871	0.029	0.029	0.000	0.000	0.000	0.000
310	A	1155	HOH	0	-0.014	-0.019	14.332	-0.114	-0.114	0.000	0.000	0.000	0.000
311	A	1163	HOH	0	-0.023	-0.047	23.519	0.013	0.013	0.000	0.000	0.000	0.000
312	A	1168	HOH	0	-0.028	-0.037	16.443	0.075	0.075	0.000	0.000	0.000	0.000
313	A	1169	HOH	0	-0.055	-0.047	22.677	0.007	0.007	0.000	0.000	0.000	0.000
314	A	1172	HOH	0	-0.004	0.003	21.989	0.013	0.013	0.000	0.000	0.000	0.000
315	A	1173	HOH	0	-0.030	-0.036	4.098	-0.656	-0.479	0.006	-0.074	-0.110	0.000
316	A	1174	HOH	0	-0.022	-0.034	20.197	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	1176	HOH	0	-0.018	-0.027	9.969	0.350	0.350	0.000	0.000	0.000	0.000
318	A	1208	HOH	0	0.008	0.001	23.114	0.007	0.007	0.000	0.000	0.000	0.000
319	A	1220	HOH	0	-0.007	-0.008	21.057	-0.028	-0.028	0.000	0.000	0.000	0.000
320	A	1222	HOH	0	-0.009	-0.011	23.196	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	1229	HOH	0	-0.002	-0.042	6.604	-0.302	-0.302	0.000	0.000	0.000	0.000
322	A	1246	HOH	0	-0.013	-0.016	21.918	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	1253	HOH	0	-0.025	-0.029	8.359	-0.136	-0.136	0.000	0.000	0.000	0.000
324	A	1284	HOH	0	0.013	0.003	27.433	0.001	0.001	0.000	0.000	0.000	0.000
325	A	1289	HOH	0	0.034	0.020	40.844	0.002	0.002	0.000	0.000	0.000	0.000
326	A	1368	HOH	0	-0.010	-0.017	25.099	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #327(A:1001:UGM )