FMO DATABASE

FMODB ID: J3M19

Calculation Name: 7S3K-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-(5-chloro-2-methoxyphenyl)-n-(isoquinolin-4-yl)acetamide

ligand 3-letter code: Z26

PDB ID: 7S3K

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:

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	344
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4517974.699281
FMO2-HF: Nuclear repulsion	4391686.300944
FMO2-HF: Total energy	-126288.398336
FMO2-MP2: Total energy	-126642.512401

3D Structure

Snapshot

Ligand structure

Z26

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.
-99.842	-75.388	64.041	-22.836	-65.660	-0.024

Interactive mode: IFIE and PIEDA for fragment #344(A:401:Z26 )

Summations of interaction energy for fragment #344(A:401:Z26 )

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.
-99.842	-75.388	64.041	-22.836	-65.66	0.024

Interaction energy analysis for fragmet #344(A:401:Z26 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.023

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	0.019	0.045	34.296	-0.002	-0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.038	-0.012	30.802	-0.010	-0.010	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.006	0.000	25.184	0.019	0.019	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.910	0.947	22.905	0.106	0.106	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.788	0.886	17.130	-0.064	-0.064	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.019	0.002	19.967	-0.024	-0.024	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.030	0.019	17.645	0.046	0.046	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.008	-0.007	19.591	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.014	20.242	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.030	-0.016	18.307	0.039	0.039	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.029	20.199	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.829	0.882	22.712	-0.214	-0.214	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.027	0.013	16.413	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.869	-0.913	18.253	0.079	0.079	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.064	-0.024	19.312	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.027	-0.015	18.710	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.014	12.553	0.083	0.083	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.014	-0.006	15.600	-0.078	-0.078	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.006	-0.006	13.413	-0.074	-0.074	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.009	-0.010	12.161	0.068	0.068	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.046	0.023	11.977	-0.195	-0.195	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.033	0.011	12.434	0.164	0.164	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.001	-0.001	12.844	-0.052	-0.052	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.004	-0.007	11.838	0.036	0.036	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.058	-0.003	7.073	-0.361	-0.361	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.003	-0.019	9.179	0.273	0.273	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.071	-0.029	5.779	-0.533	-0.533	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.017	-0.012	8.166	0.083	0.083	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.007	-0.002	10.916	0.177	0.177	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.002	13.547	-0.059	-0.059	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.026	-0.020	15.891	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.001	0.000	19.541	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.783	-0.881	22.093	0.402	0.402	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.857	-0.906	24.472	0.308	0.308	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.002	18.987	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.013	-0.009	15.521	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.012	0.012	14.395	0.071	0.071	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.024	0.007	10.565	-0.114	-0.114	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.025	0.012	5.959	0.197	0.197	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.884	0.923	6.985	-3.257	-3.257	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.011	-0.013	2.915	-0.412	2.467	1.114	-0.831	-3.161	-0.005
42	A	42	VAL	0	0.003	0.001	6.030	-0.718	-0.696	-0.001	-0.001	-0.021	0.000
43	A	43	ILE	0	-0.043	-0.020	8.332	-0.275	-0.275	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.051	-0.007	6.801	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.003	-0.029	9.143	-0.430	-0.430	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.018	-0.023	7.269	0.297	0.297	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.945	-0.964	8.079	0.265	0.265	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.804	-0.878	9.631	0.686	0.686	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.001	0.003	2.802	-2.243	-1.204	3.290	-0.745	-3.583	0.006
50	A	50	LEU	0	0.009	0.019	5.141	-0.051	0.096	-0.001	-0.003	-0.143	0.000
51	A	51	ASN	0	-0.079	-0.043	7.362	0.022	0.022	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.005	0.033	6.248	-0.232	-0.232	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.006	-0.003	9.409	0.185	0.185	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.020	-0.033	4.532	-0.390	-0.223	0.001	-0.023	-0.145	0.000
55	A	55	GLU	-1	-0.874	-0.945	11.249	1.199	1.199	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.857	-0.920	14.878	0.558	0.558	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.094	-0.059	10.637	-0.115	-0.115	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.022	-0.025	13.591	-0.110	-0.110	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.031	0.022	15.104	-0.090	-0.090	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.867	0.948	16.057	-0.494	-0.494	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.847	0.943	13.543	-0.463	-0.463	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.031	0.005	18.579	0.016	0.016	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.028	0.010	20.136	0.028	0.028	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.029	0.009	21.095	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.034	-0.011	18.282	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.001	-0.002	13.791	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.032	-0.020	16.756	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.042	0.016	16.618	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.024	-0.009	17.800	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.055	0.022	18.606	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.010	19.975	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.028	-0.021	21.553	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.027	-0.002	24.001	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.015	0.011	21.944	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.010	0.012	20.950	0.014	0.014	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.889	0.941	22.539	-0.110	-0.110	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.014	0.017	19.120	0.024	0.024	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.047	-0.035	22.520	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.005	-0.008	22.772	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.036	-0.008	17.168	0.035	0.035	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.019	0.002	17.533	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.010	0.025	11.839	0.132	0.132	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.025	0.033	13.913	-0.159	-0.159	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.021	-0.014	12.382	0.084	0.084	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.016	0.015	7.017	0.112	0.112	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.022	-0.008	8.077	0.374	0.374	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.025	-0.024	10.695	-0.119	-0.119	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.896	0.944	12.859	-0.846	-0.846	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.005	-0.015	14.971	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.853	0.917	18.439	-0.361	-0.361	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.003	-0.006	20.899	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.830	-0.931	23.616	0.147	0.147	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.049	-0.010	26.092	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.019	-0.004	25.691	0.021	0.021	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.022	-0.014	22.120	-0.068	-0.068	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.008	0.006	25.790	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.882	0.940	24.709	-0.098	-0.098	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.026	0.015	24.327	0.030	0.030	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.031	-0.003	23.176	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.885	0.912	25.900	-0.244	-0.244	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.052	-0.034	22.263	0.030	0.030	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.932	0.962	23.191	-0.472	-0.472	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.004	18.930	0.039	0.039	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.007	-0.002	20.006	-0.050	-0.050	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.825	0.900	13.932	-1.428	-1.428	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.012	16.257	-0.098	-0.098	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.034	0.001	19.419	0.146	0.146	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.001	-0.014	19.058	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.025	0.017	19.347	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.011	0.016	20.285	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.043	-0.038	17.968	0.090	0.090	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.017	0.002	12.166	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.033	0.015	15.745	-0.065	-0.065	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.002	0.004	9.265	0.154	0.154	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.012	0.012	12.728	-0.208	-0.208	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.030	0.035	8.467	0.201	0.201	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.033	-0.012	9.334	-0.275	-0.275	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.014	-0.029	6.253	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.008	-0.009	10.542	-0.074	-0.074	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.012	0.012	12.494	0.052	0.052	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.057	-0.014	14.304	0.083	0.083	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.013	-0.015	13.754	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.053	-0.014	11.051	-0.084	-0.084	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	0.008	12.933	-0.087	-0.087	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.029	-0.014	13.013	0.135	0.135	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	0.012	7.374	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.041	0.028	14.283	0.166	0.166	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.034	0.004	12.499	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.049	0.017	14.580	0.034	0.034	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.001	0.031	13.090	0.150	0.150	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.719	0.817	13.924	-0.712	-0.712	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.042	0.015	16.568	0.138	0.138	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.056	-0.011	15.346	0.145	0.145	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.013	-0.020	14.255	0.168	0.168	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.013	-0.004	10.916	0.325	0.325	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.002	-0.005	8.502	-0.349	-0.349	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.865	0.926	8.894	-0.103	-0.103	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.018	0.019	7.191	-0.173	-0.173	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.015	-0.006	6.066	-1.047	-1.047	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.001	0.004	2.394	-0.238	1.357	1.488	-0.853	-2.229	0.006
141	A	141	LEU	0	0.047	0.030	2.579	-11.976	-8.763	3.340	-2.285	-4.267	-0.011
142	A	142	ASN	0	0.065	0.042	2.656	-4.908	-0.046	3.519	-1.710	-6.671	0.017
143	A	143	GLY	0	0.026	0.019	3.578	0.197	-0.047	0.167	1.019	-0.942	0.005
144	A	144	SER	0	0.016	0.013	3.548	0.864	1.803	0.055	-0.259	-0.735	0.001
145	A	145	CYS	0	-0.053	-0.012	3.039	-2.771	-0.881	1.007	-0.677	-2.222	0.003
146	A	146	GLY	0	0.056	0.012	5.048	-0.627	-0.567	-0.001	-0.005	-0.054	0.000
147	A	147	SER	0	-0.045	-0.018	7.487	-0.321	-0.321	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.003	-0.004	9.194	0.460	0.460	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.038	-0.025	11.860	-0.114	-0.114	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.030	-0.034	13.757	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.018	-0.007	17.512	-0.079	-0.079	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.017	20.887	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.921	-0.947	24.101	0.305	0.305	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.030	0.003	27.557	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.805	-0.897	28.808	0.250	0.250	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.047	-0.006	25.488	0.011	0.011	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.015	0.005	20.453	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.033	-0.024	21.710	0.015	0.015	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.041	0.009	16.556	0.027	0.027	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.019	0.008	15.694	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.006	0.023	6.957	-0.079	-0.079	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.042	0.038	9.121	-0.222	-0.222	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.007	-0.009	1.950	-12.922	-15.985	10.926	-3.352	-4.510	0.035
164	A	164	HIS	1	0.794	0.893	3.848	-6.433	-5.778	0.033	-0.127	-0.561	0.001
165	A	165	MET	0	0.014	0.008	2.288	-9.857	-5.466	9.970	-4.208	-10.154	0.012
166	A	166	GLU	-1	-0.756	-0.842	1.967	-26.726	-24.417	10.906	-2.415	-10.800	-0.001
167	A	167	LEU	0	-0.015	-0.001	3.011	-4.179	-2.437	0.144	-0.699	-1.188	-0.005
168	A	168	PRO	0	0.022	-0.007	5.184	-1.003	-1.003	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.023	-0.018	6.699	-0.271	-0.271	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.017	0.021	6.481	-0.253	-0.253	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.041	-0.004	6.711	-0.379	-0.379	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.039	-0.033	3.038	1.663	3.094	0.094	-0.424	-1.100	0.002
173	A	173	ALA	0	0.046	0.020	6.184	-1.415	-1.415	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.021	-0.009	6.424	1.602	1.602	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.056	-0.021	7.816	-0.276	-0.276	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.745	-0.849	10.439	1.414	1.414	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.010	-0.018	12.769	0.171	0.171	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.969	-0.971	15.038	0.826	0.826	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.014	-0.005	11.071	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.020	-0.026	10.750	0.246	0.246	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.028	-0.004	4.252	-0.056	0.191	0.005	-0.050	-0.202	0.000
182	A	182	TYR	0	-0.065	-0.013	10.439	-0.527	-0.527	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.070	0.028	11.614	0.301	0.301	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.040	-0.010	12.512	0.096	0.096	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.015	0.002	7.486	-0.052	-0.052	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.026	0.019	6.502	-0.141	-0.141	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.710	-0.790	2.746	4.257	4.010	3.167	-1.054	-1.867	0.005
188	A	188	ARG	1	0.887	0.937	3.342	-1.068	-1.852	0.270	1.786	-1.272	-0.003
189	A	189	GLN	0	-0.001	-0.004	2.633	-3.098	-0.656	0.860	-0.926	-2.376	-0.005
190	A	190	THR	0	-0.001	-0.007	3.349	0.235	0.282	0.039	0.196	-0.283	-0.001
191	A	191	ALA	0	-0.012	-0.002	6.337	0.227	0.227	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.008	0.007	4.946	0.229	0.229	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.004	0.007	9.602	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.023	0.015	12.439	0.169	0.169	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.003	-0.003	14.079	-0.174	-0.174	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.034	0.006	17.608	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.823	-0.883	16.781	0.610	0.610	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.018	-0.036	19.040	-0.072	-0.072	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	-0.010	20.835	0.024	0.024	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.020	-0.008	19.331	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.021	-0.028	23.654	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.029	0.006	26.585	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.005	0.003	21.750	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.000	0.020	25.112	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	-0.007	26.888	-0.027	-0.027	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	0.018	27.536	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.019	-0.014	25.864	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.014	0.005	28.138	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.004	-0.028	31.344	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.026	0.016	29.416	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.001	-0.001	31.018	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.010	0.003	32.456	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.034	-0.020	33.746	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.065	-0.042	31.913	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.025	-0.006	34.963	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.875	-0.926	32.734	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.948	0.954	36.001	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.068	-0.038	33.078	0.007	0.007	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.011	0.004	33.981	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.008	0.015	37.257	0.008	0.008	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.033	-0.013	39.634	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.963	0.970	42.184	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.050	-0.015	42.302	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.050	-0.002	42.740	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.052	-0.025	38.864	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.020	-0.037	42.021	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.067	0.018	36.046	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.003	-0.005	37.845	0.017	0.017	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.853	-0.894	38.969	0.127	0.127	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.020	-0.007	32.007	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.030	0.008	33.937	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.001	0.016	34.219	0.009	0.009	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.016	-0.009	34.241	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	0.000	30.715	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.027	0.002	30.055	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.901	0.975	30.431	-0.078	-0.078	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.048	-0.035	28.732	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.040	-0.011	24.688	0.024	0.024	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.021	-0.006	25.027	0.021	0.021	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.868	-0.886	24.471	0.485	0.485	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.029	0.009	27.254	-0.038	-0.038	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.021	-0.018	30.327	0.022	0.022	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.030	-0.006	32.049	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.020	-0.021	34.379	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.859	-0.924	32.851	0.317	0.317	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.001	-0.001	28.233	-0.027	-0.027	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.030	-0.011	32.605	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.856	-0.911	35.907	0.211	0.211	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.022	-0.003	30.003	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.043	-0.023	30.851	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.031	0.031	34.239	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.026	0.002	35.519	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.018	0.021	31.287	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.052	-0.031	36.034	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.001	-0.005	38.862	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.014	36.621	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.046	-0.042	36.993	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.000	0.016	40.209	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.023	0.002	38.873	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.035	0.040	39.823	0.012	0.012	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.065	0.025	35.623	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.009	-0.006	37.561	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.754	-0.836	39.761	0.089	0.089	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.026	0.002	34.498	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.057	-0.034	35.151	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.014	0.017	36.233	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.010	-0.013	36.573	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.000	0.001	29.870	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.876	0.935	33.520	-0.087	-0.087	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.828	-0.916	35.651	0.046	0.046	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.023	-0.001	31.915	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.047	-0.017	29.055	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.086	-0.033	32.337	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.048	-0.038	35.390	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.007	0.025	32.091	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.011	-0.012	28.936	0.008	0.008	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.043	-0.027	32.974	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.028	0.012	32.338	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.900	0.976	33.126	0.030	0.030	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.005	-0.014	29.098	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.018	-0.001	29.302	0.009	0.009	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.020	0.011	27.924	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.016	0.001	27.067	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.009	0.011	24.335	-0.043	-0.043	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.030	-0.002	25.434	0.019	0.019	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.036	-0.012	21.500	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.011	-0.001	25.098	0.004	0.004	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.786	-0.876	20.168	0.093	0.093	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.735	-0.829	19.804	0.352	0.352	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.768	-0.859	15.256	0.417	0.417	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.028	-0.006	19.857	0.008	0.008	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.002	-0.005	22.435	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.061	0.001	24.917	-0.030	-0.030	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.010	0.008	26.786	-0.024	-0.024	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.719	-0.790	22.672	0.345	0.345	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.019	0.014	25.898	-0.029	-0.029	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.060	0.033	28.588	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.878	0.960	23.004	-0.295	-0.295	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.029	-0.041	24.611	-0.044	-0.044	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.072	-0.042	28.917	-0.024	-0.024	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.068	-0.044	32.306	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.008	0.012	31.880	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.026	-0.011	30.117	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.036	-0.014	29.841	0.003	0.003	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.042	-0.028	26.944	0.020	0.020	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.862	-0.900	28.834	0.140	0.140	0.000	0.000	0.000	0.000
307	A	502	HOH	0	-0.004	-0.008	6.896	0.167	0.167	0.000	0.000	0.000	0.000
308	A	504	HOH	0	-0.032	-0.041	43.663	0.002	0.002	0.000	0.000	0.000	0.000
309	A	507	HOH	0	-0.016	-0.023	15.265	0.023	0.023	0.000	0.000	0.000	0.000
310	A	508	HOH	0	-0.034	-0.029	37.919	0.001	0.001	0.000	0.000	0.000	0.000
311	A	509	HOH	0	-0.006	-0.023	12.189	0.077	0.077	0.000	0.000	0.000	0.000
312	A	516	HOH	0	-0.026	-0.027	23.689	0.001	0.001	0.000	0.000	0.000	0.000
313	A	520	HOH	0	-0.058	-0.038	2.667	-2.981	-1.805	1.615	-1.219	-1.572	-0.011
314	A	524	HOH	0	-0.005	-0.010	13.147	0.026	0.026	0.000	0.000	0.000	0.000
315	A	525	HOH	0	0.005	-0.002	8.364	0.140	0.140	0.000	0.000	0.000	0.000
316	A	528	HOH	0	-0.016	-0.006	21.376	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	532	HOH	0	-0.050	-0.038	10.526	-0.103	-0.103	0.000	0.000	0.000	0.000
318	A	534	HOH	0	-0.023	-0.021	31.634	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	535	HOH	0	-0.005	-0.037	36.424	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	536	HOH	0	-0.021	-0.028	10.695	0.265	0.265	0.000	0.000	0.000	0.000
321	A	538	HOH	0	-0.019	-0.035	24.035	0.007	0.007	0.000	0.000	0.000	0.000
322	A	539	HOH	0	0.003	-0.004	1.866	-8.384	-11.916	9.133	-2.775	-2.825	-0.026
323	A	543	HOH	0	0.021	0.000	17.569	0.036	0.036	0.000	0.000	0.000	0.000
324	A	549	HOH	0	-0.001	-0.013	14.560	-0.021	-0.021	0.000	0.000	0.000	0.000
325	A	551	HOH	0	0.003	-0.002	6.001	0.294	0.294	0.000	0.000	0.000	0.000
326	A	552	HOH	0	-0.061	-0.050	23.204	0.003	0.003	0.000	0.000	0.000	0.000
327	A	553	HOH	0	0.036	0.005	7.006	-0.034	-0.034	0.000	0.000	0.000	0.000
328	A	557	HOH	0	-0.018	-0.011	23.720	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	559	HOH	0	0.000	-0.007	8.493	-0.150	-0.150	0.000	0.000	0.000	0.000
330	A	564	HOH	0	-0.015	-0.026	20.409	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	565	HOH	0	-0.006	-0.005	24.529	0.013	0.013	0.000	0.000	0.000	0.000
332	A	568	HOH	0	-0.021	-0.023	22.975	0.000	0.000	0.000	0.000	0.000	0.000
333	A	569	HOH	0	0.018	0.010	28.020	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	572	HOH	0	0.011	-0.005	9.999	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	576	HOH	0	-0.028	-0.038	6.295	-0.338	-0.338	0.000	0.000	0.000	0.000
336	A	577	HOH	0	-0.014	-0.013	38.028	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	579	HOH	0	0.034	0.019	41.451	0.000	0.000	0.000	0.000	0.000	0.000
338	A	590	HOH	0	-0.023	-0.032	4.027	-0.761	-0.627	0.006	-0.052	-0.089	0.000
339	A	593	HOH	0	-0.008	-0.007	16.425	0.023	0.023	0.000	0.000	0.000	0.000
340	A	606	HOH	0	0.052	0.023	20.890	0.003	0.003	0.000	0.000	0.000	0.000
341	A	607	HOH	0	0.001	-0.004	22.543	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	611	HOH	0	-0.038	-0.038	2.576	-2.986	-2.049	2.895	-1.144	-2.688	-0.001
343	A	619	HOH	0	-0.023	-0.023	39.383	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #344(A:401:Z26 )