FMO DATABASE

FMODB ID: N134Q

Calculation Name: 7S4B-A-Xray89

Preferred Name:

Target Type:

Ligand Name: (2r)-2-(3-fluorophenyl)-n-(isoquinolin-4-yl)propanamide

ligand 3-letter code: 87H

PDB ID: 7S4B

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-27

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:

Apendix: None

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	334
LigandResidueName	87H
LigandFragmentNumber	334
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4470364.525047
FMO2-HF: Nuclear repulsion	4345271.776288
FMO2-HF: Total energy	-125092.748759
FMO2-MP2: Total energy	-125444.884715

3D Structure

Snapshot

Ligand structure

87H

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.
-95.142	-63.340	46.024	-20.712	-57.113	-0.074

Interactive mode: IFIE and PIEDA for fragment #334(A:401:87H )

Summations of interaction energy for fragment #334(A:401:87H )

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.
-95.142	-63.34	46.024	-20.712	-57.113	0.074

Interaction energy analysis for fragmet #334(A:401:87H )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.074 / q_NPA : 0.034

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	-0.009	-0.001	34.347	-0.004	-0.004	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.022	-0.005	31.052	-0.008	-0.008	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.005	-0.001	25.432	0.016	0.016	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.913	0.952	23.060	0.002	0.002	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.790	0.882	17.351	-0.199	-0.199	0.000	0.000	0.000	0.000
6	A	6	MET	0	0.000	0.014	20.097	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.037	0.029	17.728	0.046	0.046	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.003	-0.004	19.648	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.019	0.004	20.281	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.030	-0.009	18.396	0.033	0.033	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.033	20.297	0.021	0.021	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.794	0.868	22.724	-0.255	-0.255	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.023	0.011	16.488	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.859	-0.912	18.257	0.185	0.185	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.082	-0.032	19.317	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.017	-0.009	18.822	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.044	0.016	12.651	0.070	0.070	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.008	15.652	-0.087	-0.087	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.001	0.002	13.803	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.007	-0.013	12.450	0.038	0.038	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.039	0.024	12.203	-0.185	-0.185	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.034	0.004	12.203	0.188	0.188	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.009	0.011	12.593	-0.124	-0.124	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.001	-0.017	10.468	0.085	0.085	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.053	-0.002	7.119	-0.349	-0.349	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.001	-0.014	9.287	0.324	0.324	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.063	-0.027	6.035	-0.399	-0.399	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.030	-0.017	8.180	-0.106	-0.106	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.014	0.001	10.895	0.142	0.142	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	0.004	13.548	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.027	-0.025	15.890	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.001	-0.001	19.513	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.782	-0.883	22.107	0.366	0.366	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.856	-0.903	24.649	0.262	0.262	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.015	-0.004	19.082	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.012	-0.007	15.623	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.017	0.014	14.596	0.025	0.025	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	-0.003	10.530	-0.064	-0.064	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.023	5.924	0.065	0.065	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.873	0.918	6.965	-2.807	-2.807	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.057	-0.040	2.624	-5.548	-2.947	1.891	-1.153	-3.338	0.002
42	A	42	VAL	0	0.026	0.010	6.051	-0.903	-0.903	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.059	-0.026	8.136	-0.217	-0.217	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.071	-0.024	6.477	0.176	0.176	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.001	-0.025	8.126	-0.475	-0.475	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.024	-0.016	5.470	0.019	0.019	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.970	-0.979	6.548	-0.477	-0.477	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.810	-0.882	8.709	-0.070	-0.070	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.017	0.015	2.689	-2.104	-0.849	3.172	-1.039	-3.388	0.010
50	A	50	LEU	0	0.012	0.019	5.366	0.540	0.540	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.087	-0.046	7.646	0.179	0.179	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.017	0.042	6.014	-0.187	-0.187	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.004	0.000	9.359	0.192	0.192	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.026	-0.030	4.328	-0.414	-0.340	-0.001	-0.006	-0.068	0.000
55	A	55	GLU	-1	-0.871	-0.942	11.081	0.826	0.826	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.860	-0.926	14.751	0.266	0.266	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.104	-0.066	10.333	-0.097	-0.097	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.037	-0.019	13.517	-0.097	-0.097	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.042	0.030	15.016	-0.061	-0.061	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.854	0.943	15.847	-0.089	-0.089	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.884	0.957	13.201	0.013	0.013	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.020	0.005	18.553	0.044	0.044	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.024	0.014	20.016	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.030	0.007	20.817	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.038	-0.015	17.949	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.011	0.005	13.565	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.024	-0.015	16.935	0.026	0.026	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.029	0.013	16.935	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.031	-0.016	18.137	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.048	0.020	18.775	0.016	0.016	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.033	0.014	20.218	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.015	-0.010	22.045	-0.055	-0.055	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.017	0.007	24.377	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.007	-0.012	23.001	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.007	0.014	21.138	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.899	0.945	22.844	-0.059	-0.059	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.013	0.016	19.095	0.027	0.027	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.054	-0.041	22.483	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	-0.007	22.672	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.023	0.004	17.166	0.017	0.017	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.021	0.005	17.683	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.003	0.018	11.790	0.094	0.094	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.011	0.003	13.987	-0.121	-0.121	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.011	-0.011	12.592	0.072	0.072	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.018	-0.001	7.194	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.001	0.006	8.309	0.285	0.285	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.028	-0.022	10.997	-0.141	-0.141	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.894	0.952	12.970	-0.699	-0.699	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.004	-0.013	14.747	-0.064	-0.064	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.849	0.917	18.335	-0.279	-0.279	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.002	-0.009	20.890	-0.040	-0.040	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.844	-0.933	23.601	0.098	0.098	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.052	-0.013	26.184	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.020	-0.007	25.764	0.018	0.018	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.032	-0.022	22.075	-0.063	-0.063	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.014	0.011	25.683	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.880	0.939	24.640	-0.134	-0.134	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.030	0.017	24.416	0.034	0.034	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.029	-0.004	23.139	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.861	0.912	26.025	-0.270	-0.270	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.060	-0.044	22.295	0.037	0.037	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.918	0.949	23.266	-0.501	-0.501	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.012	19.204	0.048	0.048	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.000	-0.009	20.051	-0.059	-0.059	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.822	0.899	14.234	-1.333	-1.333	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.035	-0.009	16.375	-0.096	-0.096	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.030	0.001	19.681	0.133	0.133	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.004	-0.003	19.129	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.027	0.007	19.384	-0.092	-0.092	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.006	0.015	20.509	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.020	-0.026	18.014	0.091	0.091	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.025	-0.010	12.313	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.025	0.017	15.796	-0.057	-0.057	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.008	0.013	9.307	0.139	0.139	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.007	0.008	12.781	-0.206	-0.206	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.034	0.034	8.503	0.225	0.225	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.033	-0.009	9.425	-0.328	-0.328	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.007	-0.023	6.240	0.179	0.179	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.012	-0.013	10.785	-0.100	-0.100	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.028	0.019	12.517	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.063	-0.018	14.202	0.045	0.045	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.001	-0.022	13.816	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.042	-0.009	11.279	-0.102	-0.102	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.008	12.990	-0.099	-0.099	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.030	-0.014	13.080	0.142	0.142	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	0.015	7.534	-0.088	-0.088	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.005	0.000	14.372	0.154	0.154	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.026	0.011	12.624	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.052	0.018	14.743	0.020	0.020	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.002	0.032	13.290	0.155	0.155	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.715	0.819	13.998	-0.829	-0.829	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.044	0.010	16.643	0.116	0.116	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.067	-0.014	15.332	0.123	0.123	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.009	-0.018	14.458	0.156	0.156	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.003	0.001	10.964	0.297	0.297	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.003	-0.002	8.616	-0.361	-0.361	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.884	0.933	9.029	-0.262	-0.262	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.020	0.018	7.169	-0.142	-0.142	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.025	-0.010	6.182	-0.962	-0.962	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.005	0.006	2.468	-0.333	1.354	1.005	-0.793	-1.899	0.006
141	A	141	LEU	0	0.042	0.029	2.512	-12.307	-9.116	3.753	-2.456	-4.488	-0.010
142	A	142	ASN	0	0.040	0.018	2.546	-10.589	-3.976	5.076	-2.851	-8.837	0.008
143	A	143	GLY	0	0.034	0.019	3.701	-0.252	-0.426	0.166	0.926	-0.919	0.005
144	A	144	SER	0	0.005	0.005	3.523	0.614	1.502	0.051	-0.262	-0.677	0.002
145	A	145	CYS	0	-0.054	-0.010	2.814	-2.184	-0.641	1.105	-0.636	-2.011	0.003
146	A	146	GLY	0	0.063	0.015	4.986	-0.915	-0.850	-0.001	-0.006	-0.058	0.000
147	A	147	SER	0	-0.051	-0.021	7.605	-0.469	-0.469	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.007	-0.006	9.314	0.444	0.444	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.043	-0.031	12.027	-0.112	-0.112	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.032	13.863	-0.040	-0.040	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.021	0.000	17.636	-0.086	-0.086	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.017	21.001	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.918	-0.956	24.221	0.351	0.351	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.031	0.009	27.641	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.757	-0.877	29.486	0.267	0.267	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.061	-0.019	25.614	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.012	0.005	20.602	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.035	-0.013	21.900	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.053	0.015	16.673	0.031	0.031	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.017	0.005	15.961	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.014	0.021	7.188	-0.158	-0.158	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.031	0.039	9.209	-0.281	-0.281	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.002	-0.012	1.989	-13.023	-15.316	9.345	-2.978	-4.074	0.034
164	A	164	HIS	0	-0.003	0.003	4.066	-0.910	-0.540	0.000	-0.049	-0.320	0.000
165	A	165	MET	0	-0.012	0.002	2.304	-8.957	-3.928	8.154	-4.075	-9.108	0.019
166	A	166	GLU	-1	-0.827	-0.904	1.995	-27.731	-24.985	10.094	-2.659	-10.181	-0.008
167	A	167	LEU	0	-0.019	-0.002	4.022	-1.048	-0.311	0.010	-0.117	-0.630	0.001
168	A	168	PRO	0	0.011	-0.009	5.341	-1.063	-1.063	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.029	-0.024	7.857	-0.400	-0.400	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.018	0.020	6.285	-0.347	-0.347	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.051	-0.009	6.741	-0.561	-0.561	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.039	-0.033	3.135	2.020	3.218	0.051	-0.328	-0.921	0.001
173	A	173	ALA	0	0.037	0.014	6.343	-1.452	-1.452	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.031	-0.002	6.559	1.610	1.610	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.025	-0.001	8.187	-0.382	-0.382	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.757	-0.853	10.752	1.326	1.326	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.008	-0.018	13.102	0.138	0.138	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.931	-0.953	15.386	0.706	0.706	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.001	0.003	11.405	-0.051	-0.051	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.039	-0.039	11.041	0.165	0.165	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.066	0.011	4.621	-0.169	-0.038	-0.001	-0.006	-0.124	0.000
182	A	182	TYR	0	-0.074	-0.020	10.716	-0.522	-0.522	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.057	0.018	11.775	0.314	0.314	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.068	-0.031	12.089	0.037	0.037	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.029	-0.011	6.921	-0.085	-0.085	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.018	0.009	5.855	-0.107	-0.107	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.682	-0.788	2.724	1.256	3.421	0.493	-1.029	-1.629	0.008
188	A	188	ARG	1	0.889	0.936	2.836	-3.032	-1.418	0.387	-0.372	-1.630	-0.003
189	A	189	GLN	0	-0.008	-0.006	2.419	-3.827	-1.430	1.230	-1.180	-2.447	-0.004
190	A	190	THR	0	-0.019	-0.018	3.314	0.165	0.020	0.045	0.360	-0.260	0.000
191	A	191	ALA	0	-0.013	-0.005	5.675	0.274	0.274	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.003	0.004	4.446	0.144	0.228	-0.001	-0.002	-0.081	0.000
193	A	193	ALA	0	0.003	0.007	9.048	0.056	0.056	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.028	0.020	12.175	0.117	0.117	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.002	-0.005	13.566	-0.169	-0.169	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.030	0.005	17.248	0.023	0.023	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.833	-0.891	16.820	0.719	0.719	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.023	-0.040	19.051	-0.064	-0.064	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.016	-0.007	20.906	0.027	0.027	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.014	-0.007	19.395	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.023	-0.026	23.729	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.034	0.010	26.698	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.010	0.006	21.872	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.003	0.016	25.185	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.009	26.978	-0.028	-0.028	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.017	27.755	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.001	0.004	26.063	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.016	0.007	28.321	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.005	-0.027	31.506	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.023	0.018	29.496	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.003	-0.005	31.115	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.005	0.010	32.561	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.033	-0.016	33.765	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.054	-0.040	32.123	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.033	-0.006	35.108	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.868	-0.939	33.039	0.036	0.036	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.934	0.946	36.064	-0.061	-0.061	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.029	-0.011	33.161	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.015	-0.011	34.089	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.009	0.013	37.293	0.008	0.008	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.015	-0.009	39.821	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.977	0.978	42.394	-0.057	-0.057	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.076	-0.024	42.791	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.069	0.004	42.765	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.054	-0.028	38.929	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.010	-0.024	42.009	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.088	0.031	36.107	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.012	-0.001	37.907	0.017	0.017	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.859	-0.900	39.031	0.148	0.148	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.041	-0.026	32.048	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.048	0.017	34.014	0.008	0.008	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.008	0.003	34.257	0.010	0.010	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.024	-0.003	34.355	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.003	-0.006	30.813	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.014	-0.005	30.182	0.015	0.015	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.890	0.967	30.450	-0.121	-0.121	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.021	-0.019	28.690	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.036	-0.009	24.637	0.031	0.031	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.014	-0.007	25.038	0.026	0.026	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.861	-0.879	24.440	0.517	0.517	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.030	0.007	27.217	-0.034	-0.034	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.020	-0.019	30.357	0.020	0.020	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.008	-0.037	32.061	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.000	-0.027	34.408	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.802	-0.880	32.758	0.330	0.330	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.012	0.000	29.104	-0.022	-0.022	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.033	-0.013	32.678	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.843	-0.912	35.980	0.230	0.230	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.057	-0.025	30.183	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.034	-0.018	30.935	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.034	0.030	34.292	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.002	-0.015	35.613	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.010	0.011	31.390	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.043	-0.024	36.132	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.019	-0.017	38.944	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.046	-0.023	36.311	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.031	-0.034	37.139	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.006	0.022	40.318	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.013	0.004	39.021	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.053	0.054	39.980	0.012	0.012	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.073	0.028	35.710	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.003	-0.002	37.683	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.790	-0.886	39.855	0.119	0.119	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.035	0.000	34.594	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.058	-0.034	35.203	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.008	0.011	36.283	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.005	-0.004	36.728	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.001	0.000	30.023	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.935	0.975	33.655	-0.139	-0.139	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.856	-0.936	35.679	0.091	0.091	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.018	0.002	31.993	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.057	-0.022	29.274	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.112	-0.054	32.481	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.084	-0.050	35.543	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.007	0.024	32.033	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.015	0.001	29.094	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.063	-0.034	32.890	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.028	0.012	32.132	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.885	0.966	32.970	-0.036	-0.036	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.014	-0.020	29.177	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.005	0.005	29.372	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.010	-0.003	28.057	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.018	0.000	27.218	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.015	0.009	24.469	-0.032	-0.032	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.027	-0.003	25.518	0.011	0.011	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.035	-0.015	21.452	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.012	0.001	25.153	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.796	-0.878	20.325	0.217	0.217	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.736	-0.824	19.937	0.442	0.442	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.763	-0.841	15.496	0.543	0.543	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.029	-0.008	20.045	0.009	0.009	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.009	0.012	22.616	-0.020	-0.020	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.057	-0.001	25.042	-0.029	-0.029	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.021	0.008	26.860	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.754	-0.819	22.699	0.409	0.409	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.021	0.014	26.005	-0.027	-0.027	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.044	0.025	28.720	-0.022	-0.022	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.853	0.931	22.717	-0.368	-0.368	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.011	-0.028	24.882	-0.044	-0.044	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.069	-0.042	29.086	-0.022	-0.022	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.069	-0.044	32.468	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.010	0.009	31.916	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.037	-0.016	30.161	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.034	-0.014	29.975	0.006	0.006	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.048	-0.037	26.574	0.018	0.018	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.827	-0.883	29.663	0.191	0.191	0.000	0.000	0.000	0.000
307	A	502	HOH	0	-0.015	-0.030	15.414	0.042	0.042	0.000	0.000	0.000	0.000
308	A	509	HOH	0	-0.040	-0.041	18.507	0.008	0.008	0.000	0.000	0.000	0.000
309	A	513	HOH	0	-0.005	-0.008	6.965	0.167	0.167	0.000	0.000	0.000	0.000
310	A	516	HOH	0	-0.020	-0.039	24.203	0.009	0.009	0.000	0.000	0.000	0.000
311	A	518	HOH	0	-0.007	-0.022	12.212	0.073	0.073	0.000	0.000	0.000	0.000
312	A	526	HOH	0	-0.003	-0.007	8.759	0.096	0.096	0.000	0.000	0.000	0.000
313	A	527	HOH	0	-0.018	-0.020	13.243	0.037	0.037	0.000	0.000	0.000	0.000
314	A	528	HOH	0	0.000	-0.003	6.173	0.260	0.260	0.000	0.000	0.000	0.000
315	A	530	HOH	0	-0.021	-0.029	10.982	0.264	0.264	0.000	0.000	0.000	0.000
316	A	532	HOH	0	-0.039	-0.039	5.056	-0.395	-0.369	0.000	-0.001	-0.025	0.000
317	A	535	HOH	0	0.019	0.001	17.893	0.031	0.031	0.000	0.000	0.000	0.000
318	A	536	HOH	0	-0.012	-0.002	21.471	-0.018	-0.018	0.000	0.000	0.000	0.000
319	A	537	HOH	0	-0.003	-0.002	20.909	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	539	HOH	0	-0.004	-0.003	28.268	0.001	0.001	0.000	0.000	0.000	0.000
321	A	542	HOH	0	-0.063	-0.049	23.381	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	543	HOH	0	-0.024	-0.034	20.627	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	545	HOH	0	-0.018	-0.015	16.763	0.020	0.020	0.000	0.000	0.000	0.000
324	A	548	HOH	0	-0.028	-0.025	31.625	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	554	HOH	0	-0.020	-0.010	23.803	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	555	HOH	0	0.001	-0.015	14.904	-0.020	-0.020	0.000	0.000	0.000	0.000
327	A	556	HOH	0	-0.026	-0.038	5.861	-0.318	-0.318	0.000	0.000	0.000	0.000
328	A	557	HOH	0	-0.009	-0.011	21.192	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	559	HOH	0	-0.019	-0.021	22.935	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	566	HOH	0	0.000	-0.004	15.802	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	569	HOH	0	0.036	0.020	10.552	0.035	0.035	0.000	0.000	0.000	0.000
332	A	581	HOH	0	0.052	0.024	21.088	0.001	0.001	0.000	0.000	0.000	0.000
333	A	590	HOH	0	0.001	-0.004	22.625	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #334(A:401:87H )