FMO DATABASE

FMODB ID: 3NVYL

Calculation Name: 5RGV-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-(isoquinolin-4-yl)-n-phenylacetamide

ligand 3-letter code: UGG

PDB ID: 5RGV

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	370
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4593944.52542
FMO2-HF: Nuclear repulsion	4467028.742236
FMO2-HF: Total energy	-126915.783184
FMO2-MP2: Total energy	-127272.331866

3D Structure

Snapshot

Ligand structure

UGG

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.
-86.823	-61.262	45.828	-20.190	-51.199	-0.032

Interactive mode: IFIE and PIEDA for fragment #370(A:1001:UGG )

Summations of interaction energy for fragment #370(A:1001:UGG )

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.
-86.823	-61.262	45.828	-20.19	-51.199	0.032

Interaction energy analysis for fragmet #370(A:1001:UGG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.015

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	0.045	33.813	-0.002	-0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.047	-0.019	30.507	-0.005	-0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.003	-0.010	25.239	0.014	0.014	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.957	0.970	22.646	-0.031	-0.031	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.913	0.970	16.030	-0.277	-0.277	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	0.006	19.783	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.036	0.023	17.574	0.037	0.037	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.015	-0.007	19.522	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.032	0.009	20.244	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.018	-0.011	18.049	0.025	0.025	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.038	0.034	19.797	0.030	0.030	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.870	0.924	22.100	-0.310	-0.310	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.029	0.025	15.879	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.800	-0.870	17.609	0.339	0.339	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.019	0.007	18.653	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.034	-0.012	18.013	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.044	0.021	12.081	0.052	0.052	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.007	0.017	15.012	-0.102	-0.102	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.016	-0.013	12.614	0.079	0.079	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.011	-0.011	11.885	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.006	-0.008	11.405	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.031	0.005	12.447	0.072	0.072	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.001	0.005	12.562	-0.079	-0.079	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.021	-0.004	10.753	0.066	0.066	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.049	0.000	7.078	-0.334	-0.334	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.029	0.019	8.829	0.263	0.263	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.038	-0.010	6.048	-0.176	-0.176	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.055	-0.035	7.603	-0.321	-0.321	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.022	0.005	10.282	0.160	0.160	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.008	-0.003	13.017	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.006	-0.014	15.397	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.004	0.008	18.999	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.748	-0.840	21.620	0.356	0.356	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.853	-0.903	24.299	0.279	0.279	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.008	0.011	19.792	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.010	-0.004	15.668	0.028	0.028	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.025	-0.021	15.159	0.015	0.015	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.019	-0.002	10.897	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.010	0.007	6.865	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.873	0.914	8.291	-1.304	-1.304	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.034	-0.023	3.777	-0.710	0.313	0.015	-0.164	-0.875	0.000
42	A	42	VAL	0	-0.001	-0.002	7.019	-0.280	-0.280	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.053	-0.035	9.280	-0.231	-0.231	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.061	-0.006	6.887	-0.042	-0.042	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.010	-0.006	8.803	-0.194	-0.194	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.048	-0.062	5.789	0.068	0.068	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.829	-0.895	5.835	-0.859	-0.859	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.781	-0.883	8.304	0.039	0.039	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.015	-0.004	2.601	-1.866	-1.496	4.898	-1.162	-4.105	0.012
50	A	50	LEU	0	-0.022	0.007	4.378	-0.387	-0.184	0.000	-0.029	-0.174	0.000
51	A	51	ASN	0	-0.038	-0.023	6.573	0.227	0.227	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.028	0.046	6.139	-0.052	-0.052	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.008	-0.001	9.097	0.117	0.117	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.035	-0.044	5.442	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.921	-0.954	12.286	0.370	0.370	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.880	-0.932	15.600	0.145	0.145	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.090	-0.052	10.581	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.036	-0.023	14.784	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.013	0.027	16.124	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.872	0.944	17.973	-0.088	-0.088	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.847	0.936	14.470	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.019	0.000	19.291	0.022	0.022	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.011	0.011	20.972	0.017	0.017	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.074	0.050	21.475	0.024	0.024	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.061	-0.017	18.600	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.017	0.013	14.422	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.006	0.007	16.647	0.010	0.010	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.025	0.023	16.115	0.021	0.021	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.003	0.002	17.011	-0.052	-0.052	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.045	0.031	17.562	0.044	0.044	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.010	19.266	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.032	-0.024	20.337	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.019	0.003	22.927	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.004	0.002	20.068	0.035	0.035	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.011	0.007	20.559	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.927	0.976	22.508	-0.113	-0.113	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.007	0.005	19.850	0.023	0.023	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.029	-0.024	23.222	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.012	-0.006	23.804	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.014	0.004	18.755	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.023	0.006	18.915	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.016	0.025	13.235	0.082	0.082	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.022	0.029	15.506	-0.079	-0.079	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.024	-0.015	13.864	0.053	0.053	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.009	0.016	8.518	-0.056	-0.056	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.005	0.014	9.772	0.216	0.216	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.014	-0.001	12.424	-0.134	-0.134	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.899	0.951	14.402	-0.502	-0.502	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.000	-0.011	15.624	-0.066	-0.066	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.837	0.918	19.352	-0.262	-0.262	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.008	-0.008	21.252	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.860	-0.944	24.021	0.158	0.158	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.042	-0.008	26.207	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.030	0.003	25.668	0.024	0.024	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.003	-0.004	21.528	-0.060	-0.060	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.023	0.024	24.988	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.868	0.927	23.572	-0.240	-0.240	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.010	0.026	23.722	0.040	0.040	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.024	0.003	22.458	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.896	0.918	25.430	-0.244	-0.244	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.052	-0.044	21.900	0.036	0.036	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.955	0.970	22.980	-0.420	-0.420	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.007	0.014	19.170	0.056	0.056	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.005	-0.015	19.907	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.811	0.883	15.188	-0.983	-0.983	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.039	-0.018	16.159	-0.087	-0.087	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.030	0.004	19.868	0.036	0.036	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.023	0.015	19.087	0.030	0.030	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.035	0.008	19.247	-0.083	-0.083	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.041	-0.011	20.594	-0.065	-0.065	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.005	-0.028	17.961	0.080	0.080	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.023	-0.006	12.201	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.031	0.025	15.775	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.015	9.385	0.129	0.129	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.000	0.013	12.672	-0.196	-0.196	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.044	0.034	8.598	0.253	0.253	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.062	-0.025	9.107	-0.421	-0.421	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.056	0.021	6.328	0.394	0.394	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.002	-0.001	10.069	-0.130	-0.130	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.051	0.026	11.714	-0.052	-0.052	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.057	-0.015	13.563	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.007	-0.018	13.319	0.057	0.057	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.056	-0.021	11.496	-0.127	-0.127	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.014	0.000	13.042	-0.126	-0.126	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.012	-0.001	13.111	0.172	0.172	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.007	0.010	7.462	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.001	-0.003	14.352	0.178	0.178	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.072	-0.022	12.608	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.051	0.016	14.578	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.016	0.033	13.485	0.142	0.142	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.744	0.836	13.657	-0.709	-0.709	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.034	0.012	16.348	0.098	0.098	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.050	0.002	14.889	0.120	0.120	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.003	-0.025	14.717	0.113	0.113	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.009	-0.002	10.734	0.216	0.216	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.001	-0.007	8.495	-0.297	-0.297	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.883	0.945	8.767	-0.200	-0.200	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.009	0.007	7.230	-0.063	-0.063	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.026	-0.023	6.102	-0.994	-0.994	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.033	-0.021	2.563	-0.584	1.273	0.975	-0.718	-2.115	0.007
141	A	141	LEU	0	0.065	0.039	2.364	-12.361	-9.556	4.106	-2.279	-4.632	-0.010
142	A	142	ASN	0	0.027	0.016	2.563	-5.259	1.007	4.697	-2.771	-8.192	0.010
143	A	143	GLY	0	0.029	0.012	3.479	-0.833	-0.912	0.147	0.858	-0.926	0.004
144	A	144	SER	0	-0.031	-0.024	3.284	-0.197	0.962	0.110	-0.364	-0.905	0.002
145	A	145	CYS	0	-0.061	0.021	2.833	-2.601	-2.366	3.529	-1.104	-2.661	0.006
146	A	146	GLY	0	0.062	0.016	4.666	-0.882	-0.787	0.000	-0.015	-0.080	0.000
147	A	147	SER	0	-0.053	-0.026	7.156	-0.550	-0.550	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.026	-0.021	8.914	0.369	0.369	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.013	-0.020	11.663	-0.097	-0.097	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.014	-0.027	13.718	-0.068	-0.068	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.038	0.014	17.458	-0.071	-0.071	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.055	-0.019	20.937	0.009	0.009	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.923	-0.949	24.071	0.305	0.305	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.073	0.037	27.657	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.892	-0.938	28.121	0.266	0.266	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.004	0.012	25.549	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	0.005	19.987	0.008	0.008	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.033	-0.018	21.610	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.028	-0.002	16.316	0.045	0.045	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.032	0.018	15.711	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.021	0.023	7.160	-0.254	-0.254	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.035	0.039	9.001	-0.125	-0.125	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.004	-0.009	1.923	-14.858	-18.195	11.721	-3.783	-4.601	0.041
164	A	164	HIS	1	0.763	0.870	4.960	-3.786	-3.786	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.004	0.004	2.247	-6.424	-3.200	6.015	-2.876	-6.363	0.009
166	A	166	GLU	-1	-0.797	-0.876	2.506	-28.174	-22.736	6.134	-2.978	-8.594	-0.027
167	A	167	LEU	0	-0.021	-0.007	4.479	-0.091	0.285	0.003	-0.081	-0.298	0.000
168	A	168	PRO	0	0.033	-0.002	7.065	-1.136	-1.136	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.018	-0.004	9.104	-0.547	-0.547	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.024	0.027	6.022	-0.268	-0.268	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.038	-0.003	6.354	-0.468	-0.468	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.025	-0.023	2.919	2.545	3.791	0.074	-0.346	-0.974	0.000
173	A	173	ALA	0	0.031	0.012	6.605	-1.310	-1.310	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	-0.004	6.822	1.645	1.645	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.054	-0.020	9.050	-0.423	-0.423	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.717	-0.834	11.732	1.108	1.108	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.033	-0.033	14.172	0.101	0.101	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.906	-0.926	16.111	0.570	0.570	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.016	-0.002	12.686	-0.067	-0.067	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.015	-0.021	12.149	0.044	0.044	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.044	0.003	5.372	0.099	0.099	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.067	-0.006	11.550	-0.367	-0.367	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.033	0.002	12.245	0.245	0.245	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.050	-0.025	12.838	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.010	0.007	7.656	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.031	0.027	7.092	-0.201	-0.201	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.713	-0.812	3.618	1.641	1.887	0.004	-0.046	-0.204	0.000
188	A	188	ARG	1	0.906	0.951	3.842	-1.034	-0.581	0.007	-0.088	-0.372	0.000
189	A	189	GLN	0	0.016	0.001	2.252	-5.714	-2.439	3.108	-2.151	-4.232	-0.019
190	A	190	THR	0	-0.009	-0.015	3.123	0.054	-0.191	0.097	0.411	-0.262	0.000
191	A	191	ALA	0	-0.022	-0.008	6.557	0.467	0.467	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.003	0.011	5.390	-0.082	-0.082	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.012	0.003	9.893	0.050	0.050	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.011	0.013	12.923	0.071	0.071	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.005	-0.002	14.208	-0.151	-0.151	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.033	0.003	17.778	0.015	0.015	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.837	-0.900	16.498	0.574	0.574	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.014	-0.027	18.614	-0.057	-0.057	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.021	-0.013	20.372	0.026	0.026	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.025	-0.006	19.112	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.013	-0.031	23.409	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.034	0.012	26.389	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.004	0.003	21.481	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	0.022	24.640	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	-0.006	26.473	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.018	27.327	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.012	0.002	25.578	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.006	27.808	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.009	-0.032	31.009	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.014	0.012	29.068	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.006	-0.007	30.509	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.031	-0.009	31.998	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.050	-0.025	33.528	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.060	-0.042	31.786	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.007	0.014	34.564	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.859	-0.930	32.297	0.027	0.027	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.982	0.968	35.240	-0.060	-0.060	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.021	-0.015	32.456	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.006	-0.001	33.386	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.017	0.010	36.632	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.018	0.011	39.200	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.912	0.948	41.819	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.030	-0.008	41.589	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.059	0.002	41.980	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.030	-0.039	38.114	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.034	0.021	40.959	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.065	0.030	35.992	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.002	-0.001	37.278	0.011	0.011	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.839	-0.876	38.516	0.104	0.104	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.030	0.015	31.339	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.031	-0.005	33.526	0.008	0.008	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.036	0.001	33.819	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.019	-0.007	33.316	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.003	-0.003	30.183	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.024	0.006	29.510	0.012	0.012	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.902	0.965	29.780	-0.083	-0.083	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.022	-0.018	28.187	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.026	-0.002	24.184	0.026	0.026	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.034	0.014	24.514	0.021	0.021	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.884	-0.901	24.163	0.407	0.407	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.008	0.010	26.930	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.005	-0.001	30.231	0.018	0.018	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.028	-0.002	31.896	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.033	-0.044	34.186	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.857	-0.919	32.907	0.259	0.259	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.003	0.001	28.634	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.017	-0.003	32.334	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.834	-0.919	35.624	0.182	0.182	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.048	-0.023	29.922	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.043	-0.020	30.548	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.032	0.028	33.948	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.015	-0.015	35.061	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.025	0.020	30.846	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.049	-0.029	35.555	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.022	38.292	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.041	-0.016	35.988	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.052	-0.047	36.694	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.001	0.016	39.776	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.038	-0.004	38.641	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.069	0.053	39.452	0.011	0.011	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.050	0.017	35.247	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.004	0.001	37.110	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.755	-0.830	39.307	0.092	0.092	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.013	0.011	33.997	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.065	-0.036	34.678	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.031	0.029	35.693	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.009	-0.003	36.010	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.005	0.002	29.278	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.867	0.929	32.830	-0.097	-0.097	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.827	-0.898	34.997	0.060	0.060	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.008	0.002	31.327	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.058	-0.022	28.312	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.098	-0.049	31.741	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.076	-0.046	34.801	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.041	0.037	31.232	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.012	-0.018	27.941	0.008	0.008	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.103	-0.050	32.157	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.035	0.022	31.700	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.886	0.976	32.504	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.006	-0.002	28.542	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.024	0.002	28.734	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.037	-0.016	27.434	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.029	-0.003	26.515	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.017	-0.026	22.912	-0.032	-0.032	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.034	0.000	24.808	0.010	0.010	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.053	-0.014	20.328	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.013	24.874	0.010	0.010	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.795	-0.826	20.695	0.098	0.098	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.759	-0.824	19.557	0.360	0.360	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.789	-0.883	15.289	0.570	0.570	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.010	0.001	19.717	0.021	0.021	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.000	0.006	22.426	-0.028	-0.028	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.039	-0.011	24.765	-0.021	-0.021	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.018	0.013	26.642	-0.020	-0.020	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.719	-0.793	22.475	0.397	0.397	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.012	0.012	25.821	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.058	0.029	28.387	-0.017	-0.017	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.899	0.969	24.247	-0.362	-0.362	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.021	-0.032	24.349	-0.037	-0.037	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.080	-0.048	28.742	-0.020	-0.020	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.070	-0.055	32.065	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.025	0.003	31.345	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.065	-0.037	29.968	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.935	-0.956	29.339	0.249	0.249	0.000	0.000	0.000	0.000
305	A	1101	HOH	0	-0.017	-0.028	20.880	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	1103	HOH	0	-0.007	-0.025	12.003	0.057	0.057	0.000	0.000	0.000	0.000
307	A	1104	HOH	0	-0.022	-0.052	19.324	0.018	0.018	0.000	0.000	0.000	0.000
308	A	1108	HOH	0	-0.053	-0.046	27.915	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	1110	HOH	0	-0.017	-0.019	25.516	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	1113	HOH	0	0.008	0.007	21.366	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	1115	HOH	0	-0.058	-0.049	23.041	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	1116	HOH	0	-0.043	-0.040	43.496	0.000	0.000	0.000	0.000	0.000	0.000
313	A	1118	HOH	0	-0.021	-0.043	23.714	0.011	0.011	0.000	0.000	0.000	0.000
314	A	1119	HOH	0	-0.025	-0.037	5.894	-0.049	-0.049	0.000	0.000	0.000	0.000
315	A	1122	HOH	0	-0.017	-0.028	11.283	0.241	0.241	0.000	0.000	0.000	0.000
316	A	1123	HOH	0	-0.021	-0.017	22.391	-0.017	-0.017	0.000	0.000	0.000	0.000
317	A	1124	HOH	0	0.012	0.003	15.099	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	1125	HOH	0	-0.044	-0.046	13.093	0.025	0.025	0.000	0.000	0.000	0.000
319	A	1128	HOH	0	-0.020	-0.016	20.981	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	1129	HOH	0	-0.031	-0.036	43.513	0.002	0.002	0.000	0.000	0.000	0.000
321	A	1132	HOH	0	-0.006	-0.021	19.630	0.007	0.007	0.000	0.000	0.000	0.000
322	A	1135	HOH	0	0.022	0.000	25.745	0.005	0.005	0.000	0.000	0.000	0.000
323	A	1136	HOH	0	-0.057	-0.054	22.530	-0.012	-0.012	0.000	0.000	0.000	0.000
324	A	1137	HOH	0	-0.005	-0.002	22.658	0.013	0.013	0.000	0.000	0.000	0.000
325	A	1138	HOH	0	-0.013	-0.013	17.169	0.025	0.025	0.000	0.000	0.000	0.000
326	A	1139	HOH	0	0.024	0.009	24.239	-0.010	-0.010	0.000	0.000	0.000	0.000
327	A	1144	HOH	0	-0.005	-0.009	23.788	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	1145	HOH	0	-0.019	-0.025	22.649	0.001	0.001	0.000	0.000	0.000	0.000
329	A	1147	HOH	0	-0.012	-0.014	40.943	0.001	0.001	0.000	0.000	0.000	0.000
330	A	1150	HOH	0	0.002	-0.012	18.297	0.025	0.025	0.000	0.000	0.000	0.000
331	A	1153	HOH	0	-0.005	-0.003	21.390	-0.020	-0.020	0.000	0.000	0.000	0.000
332	A	1154	HOH	0	-0.021	-0.015	23.589	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	1155	HOH	0	-0.044	-0.041	39.134	0.001	0.001	0.000	0.000	0.000	0.000
334	A	1156	HOH	0	-0.023	-0.033	20.450	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	1157	HOH	0	-0.056	-0.044	21.980	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	1159	HOH	0	-0.014	-0.017	13.664	0.002	0.002	0.000	0.000	0.000	0.000
337	A	1169	HOH	0	0.043	0.007	2.606	-0.303	0.648	0.188	-0.504	-0.634	-0.003
338	A	1170	HOH	0	-0.006	-0.022	8.810	-0.027	-0.027	0.000	0.000	0.000	0.000
339	A	1171	HOH	0	-0.026	-0.027	17.261	-0.026	-0.026	0.000	0.000	0.000	0.000
340	A	1175	HOH	0	-0.022	-0.026	11.354	0.032	0.032	0.000	0.000	0.000	0.000
341	A	1176	HOH	0	0.009	-0.003	11.228	0.037	0.037	0.000	0.000	0.000	0.000
342	A	1177	HOH	0	-0.031	-0.023	23.577	0.006	0.006	0.000	0.000	0.000	0.000
343	A	1179	HOH	0	0.035	0.021	17.556	0.003	0.003	0.000	0.000	0.000	0.000
344	A	1180	HOH	0	-0.021	-0.020	30.048	0.000	0.000	0.000	0.000	0.000	0.000
345	A	1181	HOH	0	-0.007	-0.043	36.178	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	1182	HOH	0	0.027	0.017	16.999	0.032	0.032	0.000	0.000	0.000	0.000
347	A	1188	HOH	0	0.011	0.000	18.972	0.018	0.018	0.000	0.000	0.000	0.000
348	A	1189	HOH	0	0.031	0.003	19.198	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	1190	HOH	0	0.033	0.010	9.933	-0.025	-0.025	0.000	0.000	0.000	0.000
350	A	1192	HOH	0	-0.015	-0.018	17.485	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	1193	HOH	0	-0.041	-0.034	10.252	0.058	0.058	0.000	0.000	0.000	0.000
352	A	1194	HOH	0	-0.011	-0.011	44.034	0.001	0.001	0.000	0.000	0.000	0.000
353	A	1197	HOH	0	-0.022	-0.027	27.453	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	1198	HOH	0	0.000	-0.008	41.252	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	1200	HOH	0	0.043	0.025	40.610	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	1201	HOH	0	-0.016	-0.019	21.876	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	1204	HOH	0	0.017	0.006	27.751	0.002	0.002	0.000	0.000	0.000	0.000
358	A	1208	HOH	0	-0.026	-0.033	7.385	-0.075	-0.075	0.000	0.000	0.000	0.000
359	A	1210	HOH	0	0.021	0.013	24.714	0.003	0.003	0.000	0.000	0.000	0.000
360	A	1213	HOH	0	-0.033	-0.031	33.876	0.004	0.004	0.000	0.000	0.000	0.000
361	A	1216	HOH	0	0.033	0.018	23.319	0.017	0.017	0.000	0.000	0.000	0.000
362	A	1231	HOH	0	-0.010	-0.006	27.367	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	1235	HOH	0	-0.017	-0.021	21.660	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	1236	HOH	0	0.005	0.001	32.388	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	1246	HOH	0	-0.037	-0.030	19.081	0.012	0.012	0.000	0.000	0.000	0.000
366	A	1257	HOH	0	0.003	-0.001	26.587	0.004	0.004	0.000	0.000	0.000	0.000
367	A	1261	HOH	0	-0.009	-0.013	19.575	0.017	0.017	0.000	0.000	0.000	0.000
368	A	1272	HOH	0	-0.027	-0.020	26.145	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	1274	HOH	0	-0.011	-0.012	41.008	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #370(A:1001:UGG )