FMO DATABASE

FMODB ID: KR5J3

Calculation Name: 5RH1-A-Xray170

Preferred Name:

Target Type:

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

ligand 3-letter code: UGV

PDB ID: 5RH1

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	366
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4575665.083775
FMO2-HF: Nuclear repulsion	4448428.338563
FMO2-HF: Total energy	-127236.745212
FMO2-MP2: Total energy	-127591.879059

3D Structure

Snapshot

Ligand structure

UGV

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.
-50.253	-62.417	85.726	-21.072	-52.486	-0.045

Interactive mode: IFIE and PIEDA for fragment #366(A:1001:UGV )

Summations of interaction energy for fragment #366(A:1001:UGV )

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.
-50.253	-62.417	85.726	-21.072	-52.486	0.045

Interaction energy analysis for fragmet #366(A:1001:UGV )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.067

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	0.008	0.009	33.737	-0.001	-0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.044	-0.020	30.531	-0.013	-0.013	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.004	-0.011	25.583	0.012	0.012	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.953	0.970	22.105	0.018	0.018	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.970	1.002	17.153	-0.278	-0.278	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.020	-0.001	19.798	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.027	0.023	17.481	0.045	0.045	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.008	-0.005	19.407	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.009	-0.003	20.094	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.007	-0.037	18.031	0.031	0.031	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.022	0.026	19.905	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.914	0.953	22.596	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.044	0.033	16.324	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.829	-0.901	18.260	-0.220	-0.220	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.059	-0.015	19.292	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.057	-0.021	18.610	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.025	0.017	12.846	0.056	0.056	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.000	0.006	15.765	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.036	0.014	13.105	-0.259	-0.259	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.004	-0.007	11.735	0.170	0.170	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.002	-0.014	11.413	-0.263	-0.263	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.032	-0.010	11.591	0.336	0.336	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.013	0.004	11.856	-0.141	-0.141	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.011	-0.012	10.697	0.117	0.117	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.026	0.012	6.559	-0.551	-0.551	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.004	0.011	8.869	0.664	0.664	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.042	-0.011	5.567	-0.852	-0.852	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.070	-0.046	8.457	0.448	0.448	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.029	0.012	10.732	0.111	0.111	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.013	-0.003	13.532	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.036	-0.026	15.968	0.009	0.009	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.002	0.006	19.374	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.769	-0.870	22.071	0.137	0.137	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.925	-0.952	24.599	0.021	0.021	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.016	0.001	19.481	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.004	-0.004	15.536	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.042	-0.037	15.191	0.039	0.039	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.016	0.000	10.553	-0.102	-0.102	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.042	0.027	6.688	0.241	0.241	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.833	0.888	8.612	-2.227	-2.227	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.073	-0.039	2.833	-3.129	-0.907	0.365	-0.616	-1.971	-0.006
42	A	42	VAL	0	0.010	-0.002	6.400	-0.747	-0.747	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.055	-0.042	8.182	-0.193	-0.193	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.080	-0.014	6.740	0.193	0.193	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.029	0.025	8.281	-0.611	-0.611	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.027	-0.051	5.216	0.264	0.264	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.864	-0.929	5.641	-0.702	-0.702	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.834	-0.915	7.996	0.382	0.382	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.013	-0.015	2.377	5.038	-9.394	25.891	-3.343	-8.116	0.009
50	A	50	LEU	0	-0.012	0.018	4.745	1.072	1.311	0.003	-0.026	-0.215	0.000
51	A	51	ASN	0	-0.068	-0.036	6.711	0.505	0.505	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.038	0.045	5.753	-0.410	-0.347	0.000	-0.002	-0.060	0.000
53	A	53	ASN	0	-0.005	0.005	8.913	0.116	0.116	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.066	-0.021	5.218	-0.564	-0.473	0.000	-0.005	-0.086	0.000
55	A	55	GLU	-1	-0.900	-0.952	11.941	0.357	0.357	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.916	-0.955	15.361	0.352	0.352	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.058	-0.045	10.521	-0.099	-0.099	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.027	-0.013	14.657	-0.149	-0.149	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.029	0.025	16.258	-0.096	-0.096	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.862	0.937	18.100	-0.117	-0.117	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.888	0.962	13.967	0.315	0.315	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.030	0.002	18.617	0.063	0.063	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.040	0.025	19.801	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.030	0.021	20.679	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.018	-0.015	17.464	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.029	0.024	13.625	-0.106	-0.106	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.005	0.016	16.082	0.076	0.076	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.031	0.047	16.116	-0.118	-0.118	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.012	-0.004	17.438	0.034	0.034	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.042	0.027	18.253	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.006	19.879	0.042	0.042	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.028	-0.037	20.816	-0.102	-0.102	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.042	0.008	23.156	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.008	0.008	20.469	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.001	0.006	20.768	0.044	0.044	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.950	0.988	22.411	0.155	0.155	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.028	0.007	19.396	0.032	0.032	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.038	-0.034	22.686	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.015	-0.007	23.105	0.025	0.025	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.022	0.010	18.195	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.025	-0.003	18.864	0.036	0.036	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.051	0.047	13.595	0.042	0.042	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.028	0.034	15.903	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.051	-0.030	14.189	0.056	0.056	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.019	-0.016	9.101	0.052	0.052	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	0.015	10.098	0.031	0.031	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.012	0.001	12.133	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.918	0.972	14.362	-0.416	-0.416	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.002	-0.014	14.782	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.971	0.998	18.707	-0.057	-0.057	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.004	-0.014	20.997	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.835	-0.929	23.709	-0.112	-0.112	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.053	-0.012	26.209	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.035	0.005	25.713	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.003	0.005	22.233	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.027	0.048	25.743	0.031	0.031	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.908	0.960	24.690	0.206	0.206	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.004	0.017	24.302	0.014	0.014	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.001	0.023	23.136	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.946	0.963	25.806	-0.096	-0.096	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.033	-0.031	22.153	0.020	0.020	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.961	0.974	23.046	-0.304	-0.304	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.012	0.021	19.305	0.026	0.026	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.021	-0.018	19.770	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.870	0.926	15.920	-1.214	-1.214	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.053	-0.025	15.883	-0.080	-0.080	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.045	0.013	19.134	0.104	0.104	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.016	0.005	18.549	0.008	0.008	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.030	0.004	19.006	-0.102	-0.102	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.021	-0.012	20.079	-0.096	-0.096	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.022	-0.032	17.881	0.097	0.097	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.019	0.001	12.136	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.018	0.014	15.741	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.018	0.012	9.330	0.098	0.098	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.011	12.803	-0.161	-0.161	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.003	0.003	8.545	0.096	0.096	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.034	0.001	9.563	-0.153	-0.153	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.053	0.023	6.134	-0.347	-0.347	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.023	-0.011	10.507	0.070	0.070	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.044	0.022	12.231	0.180	0.180	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.074	-0.021	14.177	0.217	0.217	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.040	-0.016	13.918	-0.109	-0.109	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.072	-0.032	11.223	-0.112	-0.112	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.015	0.004	12.983	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.012	-0.006	13.094	0.086	0.086	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.010	-0.005	7.483	0.097	0.097	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.016	0.019	14.217	0.083	0.083	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.030	0.009	11.314	0.022	0.022	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.031	0.004	14.046	-0.088	-0.088	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.020	0.032	12.637	0.228	0.228	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.738	0.840	13.635	-1.089	-1.089	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.037	0.010	16.222	0.106	0.106	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.044	0.011	14.825	0.101	0.101	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.034	-0.031	14.408	0.201	0.201	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.005	-0.007	10.580	0.305	0.305	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.002	-0.013	8.468	-0.457	-0.457	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.943	0.977	8.765	-0.448	-0.448	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.033	0.014	7.357	-0.280	-0.280	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.051	-0.028	5.945	-0.668	-0.668	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.006	-0.006	2.457	-0.916	0.469	1.112	-0.629	-1.868	0.005
141	A	141	LEU	0	0.064	0.038	2.378	-7.799	-6.404	3.323	-1.526	-3.192	-0.013
142	A	142	ASN	0	0.032	-0.003	2.807	-4.949	-2.154	2.388	-1.114	-4.068	-0.004
143	A	143	GLY	0	0.036	0.023	3.501	2.257	2.256	0.046	0.328	-0.372	0.001
144	A	144	SER	0	-0.017	-0.001	3.606	1.505	2.254	0.035	-0.242	-0.543	0.002
145	A	145	CYS	0	-0.056	0.012	3.004	-2.200	-0.569	1.679	-0.762	-2.548	0.005
146	A	146	GLY	0	0.066	0.026	5.305	-0.669	-0.621	0.000	-0.003	-0.045	0.000
147	A	147	SER	0	-0.063	-0.064	7.807	-0.115	-0.115	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.011	-0.004	9.284	0.422	0.422	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.003	-0.013	11.909	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.026	-0.033	13.699	-0.050	-0.050	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.029	0.001	17.473	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.042	-0.015	20.849	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.932	-0.950	24.042	0.234	0.234	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.036	0.015	27.638	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.919	-0.965	28.424	0.107	0.107	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.074	-0.025	26.677	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.012	0.002	20.313	0.014	0.014	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.002	-0.005	21.614	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.022	0.007	16.389	0.044	0.044	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.013	0.007	15.334	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.045	0.020	6.745	-0.083	-0.083	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.032	0.040	8.970	-0.296	-0.296	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.003	-0.021	1.718	-11.689	-24.457	25.225	-7.037	-5.420	0.040
164	A	164	HIS	0	-0.023	-0.016	4.965	-1.404	-1.144	0.000	-0.027	-0.233	0.000
165	A	165	MET	0	0.000	0.002	2.248	-7.611	-3.940	5.646	-2.995	-6.322	0.004
166	A	166	GLU	-1	-0.857	-0.916	2.329	-15.377	-11.790	5.663	-1.621	-7.629	0.006
167	A	167	LEU	0	-0.015	-0.002	4.106	-0.058	0.417	0.025	-0.072	-0.428	0.001
168	A	168	PRO	0	0.013	-0.015	6.963	-1.141	-1.141	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.051	-0.030	9.018	-0.521	-0.521	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.018	0.020	6.360	-0.432	-0.432	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.030	0.005	6.497	-0.360	-0.360	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.016	-0.009	3.011	1.082	2.505	0.176	-0.430	-1.168	0.001
173	A	173	ALA	0	0.028	0.010	5.704	-1.527	-1.527	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.034	-0.004	5.908	1.062	1.062	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.018	-0.003	8.298	-0.267	-0.267	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.717	-0.817	11.546	1.013	1.013	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.021	-0.035	14.074	0.037	0.037	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.957	-0.963	15.962	0.551	0.551	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.001	0.004	13.030	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.055	-0.049	12.671	0.265	0.265	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.051	0.003	6.289	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.063	-0.028	12.099	-0.408	-0.408	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.033	-0.007	12.586	0.339	0.339	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.038	-0.021	12.881	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.033	0.000	7.761	0.072	0.072	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.018	-0.004	6.149	-0.469	-0.469	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.708	-0.816	3.656	3.356	3.861	0.100	-0.130	-0.474	0.001
188	A	188	ARG	1	0.871	0.911	3.334	-3.256	-3.052	1.174	0.499	-1.876	0.001
189	A	189	GLN	0	0.012	0.009	2.123	2.159	-2.772	12.773	-2.517	-5.326	-0.009
190	A	190	THR	0	-0.023	-0.029	3.566	-0.994	-1.901	0.102	1.213	-0.408	0.001
191	A	191	ALA	0	-0.011	-0.007	6.849	0.489	0.489	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.013	0.015	4.674	-0.818	-0.686	0.000	-0.015	-0.118	0.000
193	A	193	ALA	0	0.011	0.004	9.335	0.188	0.188	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.014	0.008	12.510	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.019	0.010	14.116	-0.206	-0.206	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.004	-0.012	17.548	0.048	0.048	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.858	-0.916	15.269	1.142	1.142	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.044	-0.044	18.354	-0.076	-0.076	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.004	-0.006	20.326	0.029	0.029	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.018	-0.002	18.929	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.001	-0.040	23.228	-0.042	-0.042	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.017	0.011	26.298	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.036	0.022	21.509	-0.059	-0.059	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.000	0.034	24.570	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.004	-0.003	26.464	-0.035	-0.035	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.024	27.259	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.018	0.006	25.382	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.000	0.004	27.761	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.019	-0.028	30.970	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.021	0.009	29.025	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	0.005	30.476	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.020	-0.007	31.914	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.056	-0.030	33.656	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.029	-0.027	31.573	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.010	0.007	34.662	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.875	-0.939	32.428	0.067	0.067	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.966	0.960	35.077	-0.079	-0.079	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.019	-0.005	32.335	0.006	0.006	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.011	0.000	33.442	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.014	36.516	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.041	0.016	39.142	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.931	0.965	41.671	-0.088	-0.088	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.021	0.002	41.187	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.069	0.019	41.789	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.039	-0.019	37.921	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.032	0.020	40.899	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.043	0.012	35.513	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.004	-0.008	37.096	0.026	0.026	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.775	-0.853	38.351	0.218	0.218	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.031	0.010	31.004	0.008	0.008	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.066	0.018	32.991	0.023	0.023	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.050	-0.001	33.655	0.019	0.019	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.025	-0.015	33.176	0.006	0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.001	-0.005	29.976	0.008	0.008	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.029	0.005	29.375	0.035	0.035	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.873	0.951	29.735	-0.237	-0.237	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.013	-0.015	27.993	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.004	0.010	23.946	0.028	0.028	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.011	0.023	24.385	0.032	0.032	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.894	-0.921	23.753	0.697	0.697	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.012	0.020	26.637	-0.046	-0.046	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.019	-0.007	29.730	0.016	0.016	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.022	-0.014	31.385	-0.021	-0.021	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.011	-0.027	33.676	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.822	-0.906	32.291	0.345	0.345	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.008	0.001	27.634	-0.032	-0.032	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.040	-0.018	31.984	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.858	-0.932	35.373	0.244	0.244	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.049	-0.023	29.682	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.019	30.310	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.024	0.027	33.781	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.003	-0.012	34.976	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.010	0.003	30.777	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.030	-0.012	35.484	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.035	-0.022	38.193	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.043	-0.022	35.400	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.031	-0.026	36.707	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.004	0.019	39.875	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.035	-0.001	38.329	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.038	0.012	39.415	0.011	0.011	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.056	0.017	35.244	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.036	-0.026	36.963	0.008	0.008	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.761	-0.840	39.094	0.155	0.155	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.005	0.026	33.889	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.030	34.407	0.013	0.013	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.025	0.025	35.419	0.006	0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.009	-0.008	35.604	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.020	-0.007	29.110	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.894	0.941	32.597	-0.191	-0.191	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.872	-0.917	34.838	0.155	0.155	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.020	-0.010	31.008	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.046	-0.014	28.408	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.094	-0.051	31.599	0.011	0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.087	-0.050	34.624	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.028	0.034	31.142	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.022	-0.017	28.602	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.059	-0.032	32.083	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.025	0.016	31.818	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.882	0.956	32.440	-0.095	-0.095	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.008	-0.013	28.468	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.012	0.014	28.591	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.008	-0.004	27.201	0.007	0.007	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.015	0.005	26.621	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.040	-0.016	23.001	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.022	-0.017	24.626	0.004	0.004	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.042	-0.007	20.334	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.004	-0.011	24.758	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.791	-0.838	20.360	0.286	0.286	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.739	-0.822	19.405	0.602	0.602	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.852	-0.935	15.293	0.785	0.785	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.031	-0.004	19.700	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.008	0.022	22.394	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.040	-0.010	24.739	-0.034	-0.034	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.006	0.003	26.668	-0.028	-0.028	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.737	-0.839	22.613	0.373	0.373	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.006	0.008	25.898	-0.031	-0.031	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.014	0.007	28.458	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.919	0.968	24.487	-0.300	-0.300	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.010	-0.019	24.481	-0.044	-0.044	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.067	-0.043	28.657	-0.020	-0.020	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.067	-0.023	32.054	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.008	0.008	31.292	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.070	-0.042	29.840	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.929	-0.956	29.339	0.112	0.112	0.000	0.000	0.000	0.000
305	A	1102	HOH	0	-0.024	-0.064	19.128	0.003	0.003	0.000	0.000	0.000	0.000
306	A	1105	HOH	0	0.014	0.000	20.234	0.010	0.010	0.000	0.000	0.000	0.000
307	A	1107	HOH	0	-0.039	-0.021	18.712	0.020	0.020	0.000	0.000	0.000	0.000
308	A	1108	HOH	0	-0.030	-0.043	18.385	-0.037	-0.037	0.000	0.000	0.000	0.000
309	A	1110	HOH	0	-0.034	-0.040	23.940	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	1111	HOH	0	-0.065	-0.067	23.191	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	1113	HOH	0	0.000	-0.022	15.457	0.029	0.029	0.000	0.000	0.000	0.000
312	A	1117	HOH	0	-0.025	-0.026	43.345	0.002	0.002	0.000	0.000	0.000	0.000
313	A	1118	HOH	0	-0.059	-0.055	42.088	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	1121	HOH	0	-0.030	-0.061	23.824	0.007	0.007	0.000	0.000	0.000	0.000
315	A	1122	HOH	0	0.000	-0.028	28.298	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	1129	HOH	0	-0.017	-0.026	23.622	0.003	0.003	0.000	0.000	0.000	0.000
317	A	1132	HOH	0	0.001	-0.018	27.978	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	1134	HOH	0	-0.034	-0.037	6.464	-0.193	-0.193	0.000	0.000	0.000	0.000
319	A	1136	HOH	0	-0.014	-0.023	24.189	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	1137	HOH	0	0.011	0.024	23.085	0.014	0.014	0.000	0.000	0.000	0.000
321	A	1139	HOH	0	-0.021	-0.018	12.759	0.073	0.073	0.000	0.000	0.000	0.000
322	A	1140	HOH	0	-0.003	-0.023	19.809	0.025	0.025	0.000	0.000	0.000	0.000
323	A	1141	HOH	0	-0.013	-0.018	20.340	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	1143	HOH	0	-0.010	0.006	23.493	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	1145	HOH	0	-0.022	-0.012	20.988	-0.020	-0.020	0.000	0.000	0.000	0.000
326	A	1146	HOH	0	-0.025	-0.025	17.270	0.019	0.019	0.000	0.000	0.000	0.000
327	A	1147	HOH	0	0.001	0.003	39.368	0.004	0.004	0.000	0.000	0.000	0.000
328	A	1149	HOH	0	-0.074	-0.057	24.411	0.001	0.001	0.000	0.000	0.000	0.000
329	A	1150	HOH	0	-0.062	-0.041	30.248	0.001	0.001	0.000	0.000	0.000	0.000
330	A	1152	HOH	0	-0.039	-0.033	41.888	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	1153	HOH	0	0.009	-0.008	19.642	0.003	0.003	0.000	0.000	0.000	0.000
332	A	1154	HOH	0	-0.004	-0.004	43.542	0.002	0.002	0.000	0.000	0.000	0.000
333	A	1155	HOH	0	-0.060	-0.047	39.023	0.001	0.001	0.000	0.000	0.000	0.000
334	A	1156	HOH	0	-0.046	-0.035	23.255	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	1160	HOH	0	-0.006	-0.016	20.809	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	1162	HOH	0	-0.053	-0.034	28.668	0.004	0.004	0.000	0.000	0.000	0.000
337	A	1164	HOH	0	0.014	0.009	17.655	0.014	0.014	0.000	0.000	0.000	0.000
338	A	1165	HOH	0	0.022	0.028	22.577	0.020	0.020	0.000	0.000	0.000	0.000
339	A	1170	HOH	0	-0.019	-0.016	21.373	-0.011	-0.011	0.000	0.000	0.000	0.000
340	A	1171	HOH	0	-0.053	-0.042	43.327	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	1173	HOH	0	-0.042	-0.026	21.945	0.009	0.009	0.000	0.000	0.000	0.000
342	A	1178	HOH	0	-0.006	-0.006	10.580	0.203	0.203	0.000	0.000	0.000	0.000
343	A	1179	HOH	0	-0.033	-0.022	37.440	0.007	0.007	0.000	0.000	0.000	0.000
344	A	1186	HOH	0	-0.008	-0.015	21.165	-0.016	-0.016	0.000	0.000	0.000	0.000
345	A	1191	HOH	0	0.018	0.013	21.907	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	1193	HOH	0	0.016	0.009	17.028	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	1194	HOH	0	-0.049	-0.038	17.715	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	1195	HOH	0	-0.021	-0.015	17.706	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	1197	HOH	0	0.058	0.032	41.424	0.003	0.003	0.000	0.000	0.000	0.000
350	A	1198	HOH	0	0.021	0.030	28.002	-0.011	-0.011	0.000	0.000	0.000	0.000
351	A	1201	HOH	0	0.005	-0.017	11.378	0.010	0.010	0.000	0.000	0.000	0.000
352	A	1208	HOH	0	0.020	0.030	10.058	-0.077	-0.077	0.000	0.000	0.000	0.000
353	A	1209	HOH	0	0.008	0.007	41.581	0.001	0.001	0.000	0.000	0.000	0.000
354	A	1216	HOH	0	0.030	0.016	40.791	0.001	0.001	0.000	0.000	0.000	0.000
355	A	1217	HOH	0	-0.029	-0.013	34.041	0.001	0.001	0.000	0.000	0.000	0.000
356	A	1218	HOH	0	0.014	0.009	10.890	-0.012	-0.012	0.000	0.000	0.000	0.000
357	A	1224	HOH	0	-0.010	-0.003	23.251	-0.011	-0.011	0.000	0.000	0.000	0.000
358	A	1229	HOH	0	0.039	0.017	23.754	-0.013	-0.013	0.000	0.000	0.000	0.000
359	A	1235	HOH	0	-0.021	-0.008	19.113	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	1250	HOH	0	-0.008	-0.002	20.971	-0.011	-0.011	0.000	0.000	0.000	0.000
361	A	1262	HOH	0	-0.011	-0.012	41.089	0.000	0.000	0.000	0.000	0.000	0.000
362	A	1276	HOH	0	0.026	0.008	19.475	0.003	0.003	0.000	0.000	0.000	0.000
363	A	1293	HOH	0	-0.047	-0.045	30.376	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	1294	HOH	0	-0.026	-0.020	19.518	0.008	0.008	0.000	0.000	0.000	0.000
365	A	1300	HOH	0	0.030	0.017	39.815	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #366(A:1001:UGV )