FMO DATABASE

FMODB ID: 1JK8Z

Calculation Name: 5RGW-A-Xray170

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: 2020-11-02

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4410434.892197
FMO2-HF: Nuclear repulsion	4286834.661258
FMO2-HF: Total energy	-123600.230939
FMO2-MP2: Total energy	-123948.188578

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.
-89.297	-77.318	69.265	-22.210	-59.039	-0.072

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.
-89.297	-77.318	69.265	-22.21	-59.039	0.072

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 : 0.073 / q_NPA : 0.060

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	0.026	0.008	34.038	0.001	0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.063	-0.018	30.622	-0.014	-0.014	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.018	-0.001	25.437	0.018	0.018	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.942	0.959	22.549	0.023	0.023	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.916	0.974	17.467	-0.299	-0.299	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.023	-0.002	20.408	-0.048	-0.048	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.030	0.017	17.323	0.064	0.064	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.012	-0.017	19.290	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.018	0.003	20.047	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.002	-0.031	17.969	0.047	0.047	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.025	0.027	19.885	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.945	0.966	22.512	-0.280	-0.280	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.045	0.030	16.349	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.849	-0.914	18.231	-0.067	-0.067	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.075	-0.023	19.335	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.043	-0.023	18.950	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.042	0.007	12.957	0.117	0.117	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	0.002	15.977	-0.099	-0.099	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.017	0.008	13.955	-0.201	-0.201	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.013	-0.014	12.458	0.156	0.156	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.035	0.022	12.036	-0.371	-0.371	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.027	0.008	12.089	0.369	0.369	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.025	-0.007	12.287	-0.247	-0.247	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.003	-0.015	11.304	0.147	0.147	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.034	0.011	6.862	-0.605	-0.605	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.007	-0.021	9.083	0.604	0.604	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.055	-0.022	6.206	-0.833	-0.833	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.065	-0.036	8.670	0.211	0.211	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.030	0.010	11.041	0.295	0.295	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.004	0.003	13.758	-0.104	-0.104	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.038	-0.027	16.136	0.019	0.019	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.011	-0.007	18.762	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.787	-0.884	21.528	0.492	0.492	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.938	-0.963	23.925	0.349	0.349	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.013	-0.003	17.749	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.001	-0.002	15.408	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.002	0.003	13.224	0.099	0.099	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.007	-0.009	10.147	-0.249	-0.249	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.049	0.033	5.069	0.198	0.321	0.000	-0.003	-0.120	0.000
40	A	40	ARG	1	0.843	0.885	6.355	-5.681	-5.681	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.035	-0.014	2.565	-12.465	-10.133	3.418	-1.361	-4.389	-0.002
42	A	42	VAL	0	-0.001	-0.005	5.916	-1.729	-1.674	0.000	-0.001	-0.054	0.000
43	A	43	ILE	0	-0.048	-0.045	8.580	-0.400	-0.400	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.083	-0.023	6.536	0.348	0.348	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.053	0.046	8.230	-0.804	-0.804	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.036	-0.052	6.100	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.881	-0.939	6.675	-1.390	-1.390	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.836	-0.920	9.123	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.019	-0.002	2.679	-1.731	0.091	3.512	-0.986	-4.348	0.009
50	A	50	LEU	0	0.006	0.015	4.927	1.337	1.493	0.000	-0.005	-0.152	0.000
51	A	51	ASN	0	-0.093	-0.049	7.169	0.510	0.510	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.030	0.050	5.491	-0.207	-0.207	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.025	0.022	8.688	0.355	0.355	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.024	-0.039	4.730	-0.564	-0.452	0.000	-0.007	-0.105	0.000
55	A	55	GLU	-1	-0.889	-0.948	11.261	0.958	0.958	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.919	-0.963	14.768	0.492	0.492	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.066	-0.043	10.275	-0.128	-0.128	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.011	-0.016	13.187	-0.175	-0.175	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.001	0.019	15.280	-0.116	-0.116	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.863	0.935	17.843	-0.220	-0.220	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.895	0.971	14.376	0.270	0.270	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.043	0.013	18.355	0.080	0.080	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.035	0.020	19.808	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.018	0.015	20.808	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.022	-0.008	17.887	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.001	0.008	13.247	-0.114	-0.114	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.015	-0.003	16.651	0.061	0.061	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.032	0.017	16.673	-0.071	-0.071	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.018	-0.010	18.155	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.064	0.034	19.084	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.015	0.010	20.856	0.016	0.016	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.017	-0.027	21.911	-0.110	-0.110	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.019	-0.003	24.244	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.036	-0.015	20.806	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.021	0.022	21.235	0.039	0.039	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.951	1.002	23.150	0.016	0.016	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.025	0.009	19.556	0.055	0.055	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.060	-0.047	22.612	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.027	-0.013	22.141	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.027	-0.024	16.610	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.029	0.001	16.705	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.058	0.051	11.264	0.212	0.212	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.022	0.027	12.731	-0.220	-0.220	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.046	-0.028	11.193	0.186	0.186	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.034	-0.015	5.797	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.016	0.023	7.018	0.818	0.818	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.008	0.000	9.611	-0.316	-0.316	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.883	0.941	12.100	-1.222	-1.222	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.003	-0.015	14.895	-0.093	-0.093	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.968	0.998	17.711	-0.382	-0.382	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.016	20.778	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.910	-0.966	23.360	0.070	0.070	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.039	-0.009	26.031	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.031	0.000	25.552	0.024	0.024	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.040	-0.032	22.360	-0.102	-0.102	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.010	0.012	25.826	0.028	0.028	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.906	0.957	24.716	0.032	0.032	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.026	0.027	24.165	0.038	0.038	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.033	0.003	23.084	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.932	0.962	25.999	-0.279	-0.279	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.056	-0.046	21.202	0.040	0.040	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.969	0.982	22.788	-0.629	-0.629	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.010	0.019	17.757	0.046	0.046	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.006	-0.005	18.699	-0.059	-0.059	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.844	0.911	12.737	-2.268	-2.268	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.051	-0.026	16.020	-0.162	-0.162	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.035	0.008	18.033	0.109	0.109	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.006	18.721	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.027	-0.001	19.032	-0.134	-0.134	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.038	-0.020	19.946	-0.142	-0.142	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.028	-0.033	17.665	0.133	0.133	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.012	-0.009	12.083	0.017	0.017	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.014	0.008	15.582	-0.072	-0.072	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.003	0.001	9.144	0.176	0.176	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.013	12.604	-0.240	-0.240	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.006	0.004	8.371	0.183	0.183	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.019	0.009	9.476	-0.226	-0.226	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.051	0.028	6.092	-0.327	-0.327	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.007	-0.006	10.973	0.061	0.061	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.037	0.019	13.036	0.153	0.153	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.075	-0.024	14.385	0.190	0.190	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.023	-0.018	13.688	-0.124	-0.124	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.078	-0.033	11.194	-0.162	-0.162	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.018	0.001	12.865	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.013	-0.004	12.923	0.126	0.126	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.005	0.011	7.362	0.020	0.020	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.041	0.033	14.065	0.137	0.137	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.055	-0.008	12.324	0.033	0.033	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.037	0.012	14.301	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.013	0.035	12.929	0.209	0.209	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.737	0.836	13.546	-1.220	-1.220	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.036	0.012	16.184	0.184	0.184	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.030	0.021	14.824	0.193	0.193	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.005	-0.019	13.163	0.273	0.273	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.014	-0.011	10.700	0.449	0.449	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.009	-0.009	8.466	-0.439	-0.439	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.906	0.959	8.715	-0.496	-0.496	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.025	0.012	6.912	-0.188	-0.188	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.056	-0.032	6.112	-0.814	-0.814	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.013	-0.016	2.311	-0.413	0.677	1.339	-0.730	-1.699	0.004
141	A	141	LEU	0	0.064	0.040	2.353	-8.358	-7.107	3.754	-1.697	-3.308	-0.016
142	A	142	ASN	0	0.030	0.013	2.360	-7.676	-5.104	3.847	-1.637	-4.782	-0.009
143	A	143	GLY	0	0.046	0.020	3.576	2.015	1.954	0.049	0.373	-0.361	0.001
144	A	144	SER	0	-0.026	-0.023	3.608	1.845	2.622	0.047	-0.290	-0.535	0.002
145	A	145	CYS	0	-0.048	0.004	2.989	0.767	2.272	0.739	-0.468	-1.776	0.003
146	A	146	GLY	0	0.082	0.024	5.427	-0.715	-0.715	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.046	-0.038	7.819	-0.341	-0.341	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.015	-0.005	9.554	0.649	0.649	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.005	-0.013	12.080	-0.218	-0.218	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.027	13.759	0.017	0.017	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.028	0.005	17.516	-0.120	-0.120	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.049	-0.020	20.867	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.940	-0.952	24.012	0.423	0.423	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.047	0.018	27.594	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.920	-0.969	28.563	0.302	0.302	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.064	-0.028	25.853	0.012	0.012	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.011	-0.008	20.445	0.012	0.012	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.014	-0.004	21.769	0.031	0.031	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.032	0.001	16.556	0.030	0.030	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.016	0.005	15.582	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.029	0.025	6.779	0.060	0.060	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.034	0.040	8.462	-0.454	-0.454	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.010	-0.028	1.733	-11.932	-24.954	24.726	-6.710	-4.995	0.041
164	A	164	HIS	0	-0.043	-0.012	2.481	0.290	1.093	1.842	-0.710	-1.936	0.008
165	A	165	MET	0	-0.007	-0.014	2.423	-18.866	-11.896	6.563	-4.197	-9.336	-0.001
166	A	166	GLU	-1	-0.850	-0.917	2.005	-17.902	-15.624	8.980	-2.941	-8.317	0.010
167	A	167	LEU	0	-0.034	-0.013	4.005	-0.980	-0.465	0.019	-0.100	-0.434	0.001
168	A	168	PRO	0	0.002	-0.015	6.685	-1.218	-1.218	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.040	-0.027	8.716	-0.478	-0.478	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.022	0.025	6.439	-0.416	-0.416	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.035	0.001	6.702	-0.318	-0.318	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.026	-0.017	3.106	1.208	2.485	0.107	-0.383	-1.000	0.001
173	A	173	ALA	0	0.024	0.012	5.946	-1.411	-1.411	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.048	0.005	6.205	1.725	1.725	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	-0.003	6.405	-0.354	-0.354	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.748	-0.858	9.058	2.041	2.041	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.032	-0.044	11.458	0.310	0.310	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.971	-0.969	13.756	1.275	1.275	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.011	-0.010	9.749	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.010	0.001	9.341	0.712	0.712	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.049	0.013	2.977	-1.861	-0.901	0.260	-0.311	-0.909	0.006
182	A	182	TYR	0	-0.061	-0.027	9.098	-1.002	-1.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.031	-0.004	10.552	0.411	0.411	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.038	-0.025	11.703	0.150	0.150	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.035	-0.002	6.964	-0.127	-0.127	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.028	0.012	5.680	-0.049	-0.049	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.704	-0.814	2.503	7.960	6.297	8.022	-2.290	-4.069	0.016
188	A	188	ARG	1	0.877	0.921	2.759	-5.062	-6.661	0.693	3.320	-2.414	-0.007
189	A	189	GLN	0	0.007	0.014	2.899	-2.680	0.317	1.180	-1.012	-3.166	0.002
190	A	190	THR	0	-0.033	-0.031	3.651	-3.074	-2.919	0.114	0.211	-0.480	0.003
191	A	191	ALA	0	-0.003	-0.006	6.530	0.587	0.587	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.015	0.013	4.656	-0.187	-0.096	0.000	-0.002	-0.089	0.000
193	A	193	ALA	0	-0.001	-0.006	9.545	0.102	0.102	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.007	0.007	12.656	0.123	0.123	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.008	0.001	14.223	-0.258	-0.258	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.009	-0.015	17.586	0.015	0.015	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.827	-0.898	15.380	1.169	1.169	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.042	-0.053	18.271	-0.096	-0.096	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.006	0.003	20.337	0.036	0.036	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.030	-0.004	18.794	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.001	-0.049	23.111	-0.051	-0.051	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.020	0.005	25.980	-0.047	-0.047	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.008	0.005	21.368	-0.053	-0.053	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.004	0.026	24.656	-0.049	-0.049	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.010	-0.007	26.431	-0.043	-0.043	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.019	27.159	-0.033	-0.033	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.017	0.006	25.475	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.003	27.752	-0.035	-0.035	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.018	-0.037	30.954	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.018	0.012	29.057	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	0.001	30.641	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.033	-0.010	32.053	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.046	-0.024	33.476	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.041	-0.031	31.816	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.012	0.002	34.683	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.842	-0.916	32.351	0.061	0.061	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.941	0.946	35.234	-0.097	-0.097	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.042	-0.024	32.575	0.007	0.007	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.011	-0.006	33.566	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.014	36.723	0.012	0.012	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.005	0.012	39.071	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.913	0.943	41.488	-0.100	-0.100	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.043	-0.016	41.228	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.056	0.000	41.662	0.009	0.009	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.045	-0.027	37.906	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.025	0.025	40.643	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.070	0.027	35.387	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.001	-0.005	36.887	0.032	0.032	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.836	-0.896	38.189	0.253	0.253	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.022	0.007	31.070	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.051	0.004	32.989	0.017	0.017	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.041	0.005	33.515	0.019	0.019	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.007	-0.006	33.189	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	-0.001	29.927	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.035	0.014	29.335	0.032	0.032	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.899	0.967	29.515	-0.236	-0.236	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.040	-0.029	28.223	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.008	0.005	23.940	0.032	0.032	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.009	0.001	24.349	0.033	0.033	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.893	-0.911	23.693	0.864	0.864	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.002	0.020	26.440	-0.062	-0.062	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.022	-0.011	29.447	0.029	0.029	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.031	-0.001	30.975	-0.027	-0.027	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.015	-0.019	33.616	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.838	-0.907	31.873	0.527	0.527	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.016	-0.011	27.601	-0.041	-0.041	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.033	-0.022	31.862	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.853	-0.925	35.170	0.369	0.369	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.056	-0.030	29.596	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.030	-0.012	30.470	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.025	0.024	33.652	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.006	-0.015	34.803	-0.025	-0.025	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.007	0.007	30.877	-0.020	-0.020	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.049	-0.015	35.534	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.021	-0.021	38.286	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.039	-0.017	35.495	-0.028	-0.028	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.039	-0.036	36.650	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.009	0.022	39.845	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.010	0.009	38.326	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.049	0.041	39.269	0.018	0.018	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.055	0.018	35.133	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.012	-0.019	36.887	0.006	0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.809	-0.892	39.033	0.196	0.196	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.028	0.010	33.887	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.055	-0.029	34.401	0.011	0.011	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.019	0.022	35.470	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.013	-0.002	36.049	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.016	0.000	29.289	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.896	0.936	32.946	-0.226	-0.226	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.936	-0.981	34.950	0.162	0.162	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.023	-0.003	31.362	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.060	-0.018	28.576	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.076	-0.039	31.847	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.037	-0.013	35.026	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.018	0.023	31.596	-0.019	-0.019	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.019	-0.019	28.471	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.070	-0.039	32.307	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.014	0.010	31.982	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.878	0.959	32.748	-0.075	-0.075	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.002	-0.010	28.731	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.003	0.017	28.894	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.017	-0.015	27.465	0.005	0.005	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.030	-0.004	26.593	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.027	-0.010	23.266	-0.035	-0.035	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.029	-0.008	24.922	0.009	0.009	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.054	-0.017	20.601	0.006	0.006	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.011	-0.018	24.963	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.790	-0.847	20.567	0.255	0.255	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.738	-0.836	19.490	0.665	0.665	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.824	-0.913	15.300	0.907	0.907	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.034	-0.012	19.559	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.005	0.018	22.214	-0.027	-0.027	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.008	24.571	-0.046	-0.046	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.025	0.011	26.533	-0.038	-0.038	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.769	-0.848	22.297	0.542	0.542	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.015	0.000	25.771	-0.044	-0.044	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.018	0.007	28.331	-0.034	-0.034	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.933	0.971	24.253	-0.481	-0.481	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.000	-0.016	24.749	-0.063	-0.063	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.062	-0.037	28.672	-0.029	-0.029	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.071	-0.023	32.004	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.002	0.013	31.322	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.061	-0.035	29.882	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.942	-0.966	29.498	0.247	0.247	0.000	0.000	0.000	0.000
305	A	1102	HOH	0	-0.015	-0.050	19.373	0.011	0.011	0.000	0.000	0.000	0.000
306	A	1114	HOH	0	-0.013	-0.029	21.403	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	1121	HOH	0	-0.063	-0.063	23.401	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	1133	HOH	0	-0.035	-0.032	43.144	0.001	0.001	0.000	0.000	0.000	0.000
309	A	1146	HOH	0	-0.015	-0.022	12.790	0.052	0.052	0.000	0.000	0.000	0.000
310	A	1155	HOH	0	-0.006	-0.010	14.247	-0.104	-0.104	0.000	0.000	0.000	0.000
311	A	1163	HOH	0	-0.008	-0.031	23.721	0.011	0.011	0.000	0.000	0.000	0.000
312	A	1168	HOH	0	0.000	-0.001	16.117	0.060	0.060	0.000	0.000	0.000	0.000
313	A	1169	HOH	0	-0.051	-0.031	23.352	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	1172	HOH	0	-0.035	-0.027	22.359	0.019	0.019	0.000	0.000	0.000	0.000
315	A	1173	HOH	0	-0.021	-0.032	3.606	-1.401	-0.918	0.054	-0.273	-0.265	0.000
316	A	1174	HOH	0	-0.020	-0.023	20.333	-0.019	-0.019	0.000	0.000	0.000	0.000
317	A	1176	HOH	0	-0.009	-0.013	9.615	0.315	0.315	0.000	0.000	0.000	0.000
318	A	1208	HOH	0	0.034	0.021	23.497	0.011	0.011	0.000	0.000	0.000	0.000
319	A	1220	HOH	0	-0.007	-0.019	21.202	-0.025	-0.025	0.000	0.000	0.000	0.000
320	A	1222	HOH	0	0.006	0.007	23.569	-0.018	-0.018	0.000	0.000	0.000	0.000
321	A	1229	HOH	0	0.012	-0.008	6.516	-0.339	-0.339	0.000	0.000	0.000	0.000
322	A	1246	HOH	0	0.020	0.014	22.364	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	1253	HOH	0	-0.017	-0.017	8.241	-0.133	-0.133	0.000	0.000	0.000	0.000
324	A	1284	HOH	0	0.022	0.015	26.706	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	1289	HOH	0	0.031	0.017	40.828	0.001	0.001	0.000	0.000	0.000	0.000
326	A	1368	HOH	0	0.005	0.001	26.101	0.008	0.008	0.000	0.000	0.000	0.000

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