FMO DATABASE

FMODB ID: Z25KN

Calculation Name: 5RG1-A-Xray108

Preferred Name:

Target Type:

Ligand Name: nalpha-acetyl-n-(3-bromoprop-2-yn-1-yl)-l-tyrosinamide

ligand 3-letter code: T9J

PDB ID: 5RG1

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-05

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. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4509097.524612
FMO2-HF: Nuclear repulsion	4381550.923341
FMO2-HF: Total energy	-127546.601271
FMO2-MP2: Total energy	-127898.696588

3D Structure

Snapshot

Ligand structure

T9J

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.
-110.318	-85.549	60.165	-28.332	-56.603	0.022

Interactive mode: IFIE and PIEDA for fragment #344(A:404:T9J )

Summations of interaction energy for fragment #344(A:404:T9J )

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.
-110.318	-85.549	60.165	-28.332	-56.603	-0.022

Interaction energy analysis for fragmet #344(A:404:T9J )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : 0.010

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	0.005	0.015	33.891	0.005	0.005	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.082	-0.021	30.502	-0.004	-0.004	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.005	-0.006	25.137	0.008	0.008	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.943	0.961	22.815	0.255	0.255	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.912	0.966	17.519	0.417	0.417	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.021	0.008	20.017	-0.015	-0.015	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.019	0.019	17.246	0.002	0.002	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.008	-0.013	19.191	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.018	0.004	19.928	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.009	-0.028	17.808	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.047	0.038	19.595	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.849	0.914	21.989	0.053	0.053	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.030	0.019	16.016	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.830	-0.902	17.595	-0.106	-0.106	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.061	-0.020	18.636	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.048	-0.023	18.174	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.046	0.025	12.093	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.007	14.948	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.005	-0.002	13.281	0.014	0.014	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.020	-0.020	11.614	0.025	0.025	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.024	0.001	11.385	-0.083	-0.083	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.046	-0.012	11.219	0.115	0.115	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.005	0.001	11.586	-0.089	-0.089	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.003	-0.010	10.962	0.070	0.070	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.028	0.009	6.390	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.038	0.021	9.247	0.112	0.112	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.054	-0.021	5.348	-0.135	-0.135	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.061	-0.036	7.481	0.017	0.017	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.021	0.007	10.327	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.004	-0.003	13.217	0.019	0.019	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.017	-0.013	15.540	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.015	-0.007	19.151	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.785	-0.886	21.812	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.843	-0.902	24.258	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.011	0.006	19.142	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.016	-0.012	15.368	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.003	0.004	15.052	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.026	0.003	10.454	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.028	0.020	6.471	0.105	0.105	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.860	0.911	7.708	-0.588	-0.588	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.041	-0.038	3.101	-2.773	-0.410	0.495	-0.698	-2.160	-0.004
42	A	42	VAL	0	0.005	0.000	6.147	-0.466	-0.466	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.048	-0.038	7.776	0.041	0.041	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.065	-0.022	5.087	0.080	0.188	0.001	-0.009	-0.099	0.000
45	A	45	THR	0	-0.002	-0.026	7.952	-0.328	-0.328	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.014	-0.027	6.543	-0.100	-0.100	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.961	-0.970	7.562	0.619	0.619	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.769	-0.869	7.855	0.053	0.053	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.025	-0.004	3.398	-0.220	-0.704	4.606	-0.740	-3.383	-0.002
50	A	50	LEU	0	-0.003	0.019	4.300	-0.842	-0.334	0.030	-0.232	-0.307	-0.002
51	A	51	ASN	0	-0.083	-0.061	7.042	-0.038	-0.014	0.000	-0.001	-0.023	0.000
52	A	52	PRO	0	0.014	0.038	4.656	-0.152	0.019	0.001	-0.020	-0.152	0.000
53	A	53	ASN	0	-0.003	-0.011	7.888	0.037	0.037	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.033	-0.023	4.054	-0.182	0.093	0.023	-0.075	-0.224	0.000
55	A	55	GLU	-1	-0.785	-0.883	10.713	0.121	0.121	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.859	-0.920	14.097	0.080	0.080	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.060	-0.041	9.283	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.016	-0.014	13.255	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.020	0.005	14.827	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.867	0.941	16.492	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.871	0.961	12.863	0.170	0.170	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.015	0.004	17.814	0.021	0.021	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.034	0.009	19.338	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.047	0.043	20.119	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.036	-0.011	17.102	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.027	0.019	13.075	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.004	0.012	15.991	0.034	0.034	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.038	0.019	15.915	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.002	0.013	17.574	0.016	0.016	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.083	0.045	17.930	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.016	0.011	19.510	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.030	-0.025	20.241	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.013	-0.005	22.798	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.016	-0.001	20.074	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.008	0.007	20.762	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.920	0.972	22.394	0.023	0.023	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.001	0.017	18.978	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.043	-0.036	22.338	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.005	0.002	22.703	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.035	-0.017	17.192	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.021	0.005	18.414	0.013	0.013	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.004	0.021	12.329	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.022	0.021	15.052	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.033	-0.014	13.872	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.021	0.002	8.540	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.010	0.011	9.796	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.031	-0.020	11.711	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.895	0.951	14.073	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.001	-0.016	14.644	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.843	0.934	18.464	0.009	0.009	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.026	0.004	20.796	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.859	-0.917	23.497	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.030	-0.014	25.941	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.026	0.001	25.570	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.012	0.001	21.611	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.009	0.010	24.996	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.867	0.927	23.115	0.051	0.051	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.024	-0.003	23.855	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.040	-0.005	22.561	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.900	0.919	25.639	0.032	0.032	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.064	-0.055	22.328	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.943	0.967	23.353	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.010	0.017	19.535	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.003	-0.004	20.405	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.830	0.900	15.810	-0.231	-0.231	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.016	16.222	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.048	0.011	20.092	0.025	0.025	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.027	0.014	19.111	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.001	-0.012	19.313	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.053	-0.024	20.195	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.033	-0.038	17.728	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.009	0.000	12.004	0.034	0.034	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.018	0.013	15.577	-0.054	-0.054	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.016	0.010	9.013	0.087	0.087	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.001	0.012	12.461	-0.093	-0.093	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.040	0.039	8.328	0.122	0.122	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.038	-0.010	9.100	-0.134	-0.134	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.057	0.025	5.926	0.089	0.089	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.001	-0.007	9.905	-0.067	-0.067	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.041	0.019	11.612	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.079	-0.030	13.194	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.001	-0.024	13.127	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.072	-0.013	10.987	-0.059	-0.059	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	-0.001	12.588	-0.047	-0.047	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.019	-0.008	12.832	0.049	0.049	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.006	-0.011	7.127	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.007	0.016	13.964	0.071	0.071	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.026	0.000	11.248	-0.094	-0.094	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.032	0.016	13.964	0.070	0.070	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.019	0.025	13.586	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.710	0.804	13.765	0.330	0.330	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.026	0.007	16.401	0.069	0.069	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.019	0.030	14.038	0.058	0.058	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.004	-0.016	14.981	0.061	0.061	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.020	-0.012	10.865	0.091	0.091	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.013	-0.011	8.627	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.859	0.924	8.992	0.431	0.431	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.029	0.010	6.949	0.273	0.273	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.035	-0.023	6.080	-0.749	-0.749	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.020	-0.007	2.480	0.563	1.417	2.414	-1.200	-2.068	0.009
141	A	141	LEU	0	0.063	0.052	1.903	-17.399	-18.034	8.694	-3.880	-4.179	-0.030
142	A	142	ASN	0	0.065	0.030	2.934	-1.918	3.729	2.601	-2.585	-5.663	0.015
143	A	143	GLY	0	0.032	0.027	3.877	-1.870	-1.962	0.056	0.647	-0.611	0.003
144	A	144	SER	0	-0.003	-0.006	3.180	-1.590	-0.516	0.072	-0.423	-0.722	0.002
145	A	145	CYS	0	-0.019	0.007	3.016	-2.783	-1.773	1.517	-0.566	-1.961	0.001
146	A	146	GLY	0	0.068	0.020	4.756	-0.274	-0.216	0.000	-0.012	-0.047	0.000
147	A	147	SER	0	-0.044	-0.023	7.256	-0.159	-0.159	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.026	-0.017	9.058	0.128	0.128	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.021	11.913	-0.060	-0.060	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.038	13.760	0.015	0.015	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.026	-0.002	17.485	-0.049	-0.049	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.056	-0.022	20.789	0.016	0.016	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.925	-0.949	23.852	-0.043	-0.043	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.063	0.028	27.424	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.861	-0.919	28.173	-0.036	-0.036	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.024	-0.007	25.858	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	0.003	20.151	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.018	-0.007	21.976	0.012	0.012	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.049	0.014	16.563	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.006	0.011	15.734	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.019	0.020	7.174	-0.126	-0.126	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.014	0.032	9.378	-0.110	-0.110	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.014	-0.002	2.124	-8.914	-7.491	2.923	-1.587	-2.759	0.023
164	A	164	HIS	0	-0.008	0.007	4.877	-0.751	-0.529	0.000	-0.035	-0.186	0.000
165	A	165	MET	0	-0.005	0.000	2.386	-10.420	-6.004	4.591	-3.139	-5.868	0.006
166	A	166	GLU	-1	-0.852	-0.904	1.886	-36.586	-33.241	14.201	-5.667	-11.879	-0.014
167	A	167	LEU	0	0.012	0.003	2.541	-8.012	-4.644	1.887	-2.238	-3.018	-0.030
168	A	168	PRO	0	0.020	-0.004	3.300	-3.126	-2.046	0.134	-0.294	-0.919	-0.001
169	A	169	THR	0	-0.029	-0.014	3.977	0.146	0.303	0.002	0.012	-0.171	0.000
170	A	170	GLY	0	0.011	0.010	4.338	0.514	0.525	0.000	-0.012	0.001	0.000
171	A	171	VAL	0	-0.037	-0.004	5.329	0.103	0.173	0.000	-0.004	-0.066	0.000
172	A	172	HIS	0	-0.031	-0.028	3.265	1.740	2.572	0.019	-0.201	-0.650	0.000
173	A	173	ALA	0	0.049	0.023	6.681	-0.433	-0.433	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.028	-0.002	6.841	0.873	0.873	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.036	-0.006	8.932	-0.152	-0.152	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.736	-0.847	11.719	0.207	0.207	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.002	-0.007	14.023	0.037	0.037	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.922	-0.929	16.096	0.085	0.085	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.000	0.008	13.001	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.008	-0.018	12.505	0.064	0.064	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.066	0.020	6.353	-0.097	-0.017	0.000	-0.001	-0.078	0.000
182	A	182	TYR	0	-0.056	-0.015	12.291	-0.165	-0.165	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.033	0.001	13.108	0.089	0.089	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.036	-0.019	13.814	0.028	0.028	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.045	-0.011	8.881	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.038	0.024	6.862	-0.153	-0.123	0.000	-0.003	-0.027	0.000
187	A	187	ASP	-1	-0.704	-0.785	3.797	0.725	1.246	0.223	0.068	-0.813	0.001
188	A	188	ARG	1	0.909	0.954	3.274	-2.822	-2.664	2.518	-0.596	-2.080	-0.011
189	A	189	GLN	0	0.013	0.012	3.668	0.317	0.752	1.109	0.453	-1.997	-0.004
190	A	190	THR	0	-0.014	-0.021	4.577	-0.503	-0.364	0.013	0.076	-0.227	0.000
191	A	191	ALA	0	-0.032	-0.017	7.763	0.044	0.044	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.029	0.013	6.046	-0.236	-0.182	0.000	-0.002	-0.052	0.000
193	A	193	ALA	0	-0.011	0.001	8.279	-0.203	-0.203	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.011	0.006	10.735	0.101	0.101	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.010	0.006	12.232	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.006	-0.011	15.421	-0.067	-0.067	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.797	-0.868	15.631	-0.422	-0.422	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.028	-0.042	17.670	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.020	-0.011	20.444	-0.030	-0.030	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.024	-0.007	18.948	0.040	0.040	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.015	-0.025	23.315	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.013	0.003	26.244	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.012	-0.020	21.442	0.023	0.023	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.003	0.021	24.769	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.008	-0.008	26.513	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.024	0.020	27.121	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.015	-0.020	25.540	0.007	0.007	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.006	0.004	27.763	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.034	30.982	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.033	0.020	28.948	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.015	-0.008	30.536	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.012	0.015	32.010	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.011	0.010	33.272	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.056	-0.034	31.729	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.027	-0.010	34.420	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.866	-0.926	32.305	-0.159	-0.159	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.896	0.914	35.103	0.100	0.100	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.014	-0.005	32.617	0.012	0.012	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.005	0.000	33.470	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.009	0.007	36.771	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.008	0.007	39.127	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.930	0.958	41.693	0.068	0.068	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.023	0.007	41.430	0.006	0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.061	-0.005	41.823	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.034	-0.040	38.064	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.022	0.012	40.847	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.078	0.035	35.695	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.002	0.000	37.132	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.823	-0.878	38.125	-0.068	-0.068	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.037	0.016	31.328	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.035	0.008	33.414	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.037	-0.001	33.194	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.013	-0.008	33.460	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	-0.004	30.157	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.035	0.013	28.973	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.873	0.960	28.450	0.102	0.102	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.011	-0.022	27.927	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.040	-0.010	23.187	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.023	0.005	24.207	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.862	-0.890	23.983	-0.076	-0.076	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.004	0.007	26.764	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.018	-0.011	29.676	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.028	-0.002	31.543	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.007	-0.029	33.873	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.852	-0.918	32.685	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.020	-0.004	28.284	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.012	-0.006	32.110	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.825	-0.905	35.425	-0.042	-0.042	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.062	-0.030	29.689	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.030	-0.013	30.400	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.030	0.026	33.702	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.026	-0.026	34.891	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.011	0.014	30.782	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.061	-0.029	35.498	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.003	-0.010	38.277	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.050	-0.019	35.513	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.047	-0.048	36.587	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.005	0.017	39.736	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.025	0.003	38.378	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.059	0.054	39.293	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.068	0.027	35.045	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.013	-0.013	36.978	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.748	-0.830	39.215	-0.067	-0.067	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.007	0.021	33.979	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.075	-0.045	34.573	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.014	0.023	35.643	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.002	-0.012	36.020	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.010	-0.002	29.329	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.852	0.928	33.003	0.068	0.068	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.852	-0.942	35.078	-0.096	-0.096	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.001	0.009	31.358	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.060	-0.020	28.586	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.105	-0.045	31.836	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.082	-0.049	34.963	0.005	0.005	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.042	0.037	31.499	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.032	-0.024	28.064	0.017	0.017	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.094	-0.040	32.212	0.010	0.010	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.004	0.005	31.780	0.007	0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.877	0.955	32.694	0.133	0.133	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.007	-0.006	28.581	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.013	0.006	28.857	0.017	0.017	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.013	0.003	27.553	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.016	0.007	26.553	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.021	-0.029	22.845	-0.025	-0.025	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.015	-0.005	24.861	0.029	0.029	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.043	-0.013	20.376	0.010	0.010	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.004	-0.016	24.935	0.006	0.006	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.775	-0.826	20.523	-0.413	-0.413	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.732	-0.819	19.610	-0.285	-0.285	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.785	-0.876	15.324	-0.453	-0.453	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.029	-0.009	19.620	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.051	0.032	22.255	0.011	0.011	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.054	-0.002	24.666	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.005	0.007	26.410	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.732	-0.805	22.322	-0.146	-0.146	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.006	0.003	25.624	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.055	0.026	28.218	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.898	0.970	23.590	0.110	0.110	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.001	-0.020	24.315	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.078	-0.042	28.564	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.079	-0.056	31.953	0.007	0.007	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.019	0.003	31.169	0.005	0.005	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.067	-0.040	29.785	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.935	-0.960	29.372	-0.079	-0.079	0.000	0.000	0.000	0.000
305	A	503	HOH	0	-0.007	-0.032	19.009	0.007	0.007	0.000	0.000	0.000	0.000
306	A	526	HOH	0	-0.010	-0.031	12.002	0.022	0.022	0.000	0.000	0.000	0.000
307	A	527	HOH	0	-0.055	-0.059	26.949	0.001	0.001	0.000	0.000	0.000	0.000
308	A	531	HOH	0	-0.016	-0.021	1.784	-11.419	-13.892	12.035	-5.368	-4.195	0.016
309	A	533	HOH	0	-0.043	-0.032	43.307	0.002	0.002	0.000	0.000	0.000	0.000
310	A	556	HOH	0	-0.031	-0.023	8.046	0.002	0.002	0.000	0.000	0.000	0.000
311	A	557	HOH	0	-0.028	-0.036	43.244	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	558	HOH	0	-0.033	-0.029	46.499	0.000	0.000	0.000	0.000	0.000	0.000
313	A	559	HOH	0	0.014	0.003	20.034	0.007	0.007	0.000	0.000	0.000	0.000
314	A	564	HOH	0	-0.048	-0.037	16.638	0.000	0.000	0.000	0.000	0.000	0.000
315	A	566	HOH	0	-0.025	-0.039	20.225	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	572	HOH	0	0.005	-0.028	35.883	0.001	0.001	0.000	0.000	0.000	0.000
317	A	579	HOH	0	-0.005	-0.023	24.077	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	580	HOH	0	-0.020	-0.026	18.379	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	591	HOH	0	-0.020	-0.018	27.856	0.000	0.000	0.000	0.000	0.000	0.000
320	A	592	HOH	0	-0.013	-0.018	14.316	-0.034	-0.034	0.000	0.000	0.000	0.000
321	A	595	HOH	0	-0.032	-0.042	13.121	-0.049	-0.049	0.000	0.000	0.000	0.000
322	A	598	HOH	0	-0.024	-0.018	43.565	0.001	0.001	0.000	0.000	0.000	0.000
323	A	599	HOH	0	-0.004	-0.006	21.245	0.001	0.001	0.000	0.000	0.000	0.000
324	A	600	HOH	0	-0.014	-0.015	22.613	0.003	0.003	0.000	0.000	0.000	0.000
325	A	611	HOH	0	-0.009	-0.008	20.984	0.001	0.001	0.000	0.000	0.000	0.000
326	A	620	HOH	0	-0.040	-0.031	20.642	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	623	HOH	0	-0.001	0.001	23.754	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	624	HOH	0	0.003	-0.022	18.508	0.006	0.006	0.000	0.000	0.000	0.000
329	A	627	HOH	0	-0.037	-0.037	13.358	0.017	0.017	0.000	0.000	0.000	0.000
330	A	637	HOH	0	-0.041	-0.044	6.428	-0.180	-0.160	0.000	0.000	-0.020	0.000
331	A	643	HOH	0	-0.027	-0.049	23.700	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	646	HOH	0	-0.013	-0.011	23.171	0.004	0.004	0.000	0.000	0.000	0.000
333	A	654	HOH	0	-0.022	-0.015	24.975	0.002	0.002	0.000	0.000	0.000	0.000
334	A	658	HOH	0	-0.025	-0.029	9.720	-0.045	-0.045	0.000	0.000	0.000	0.000
335	A	664	HOH	0	-0.016	-0.024	11.332	0.105	0.105	0.000	0.000	0.000	0.000
336	A	670	HOH	0	0.003	-0.008	19.961	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	677	HOH	0	-0.029	-0.033	18.390	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	682	HOH	0	-0.002	-0.042	7.575	0.004	0.004	0.000	0.000	0.000	0.000
339	A	685	HOH	0	-0.004	-0.008	24.223	0.005	0.005	0.000	0.000	0.000	0.000
340	A	693	HOH	0	0.035	0.020	41.071	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	701	HOH	0	0.007	-0.003	27.839	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	705	HOH	0	0.004	-0.007	40.988	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	773	HOH	0	-0.018	-0.019	19.389	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #344(A:404:T9J )