FMO DATABASE

FMODB ID: 2KQ8R

Calculation Name: 5RFC-A-Xray170

Preferred Name:

Target Type:

Ligand Name: methyl (2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate

ligand 3-letter code: K1Y

PDB ID: 5RFC

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	333
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4425084.455916
FMO2-HF: Nuclear repulsion	4300701.915004
FMO2-HF: Total energy	-124382.540912
FMO2-MP2: Total energy	-124731.788528

3D Structure

Snapshot

Ligand structure

K1Y

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.
-40.877	-24.022	24.325	-12.624	-28.561	0.025

Interactive mode: IFIE and PIEDA for fragment #333(A:404:K1Y )

Summations of interaction energy for fragment #333(A:404:K1Y )

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.
-40.877	-24.022	24.325	-12.624	-28.561	-0.025

Interaction energy analysis for fragmet #333(A:404:K1Y )

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 : -0.010

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	0.031	-0.011	44.872	0.000	0.000	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.066	-0.003	44.046	0.000	0.000	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.005	-0.006	37.532	0.005	0.005	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.946	0.959	37.587	-0.061	-0.061	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.931	0.976	32.885	-0.060	-0.060	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	0.004	32.478	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.030	0.017	27.931	0.003	0.003	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.006	-0.017	25.555	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.012	-0.002	27.260	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.012	-0.026	24.117	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.039	23.004	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.906	0.937	20.448	-0.272	-0.272	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.039	0.024	17.926	0.038	0.038	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.822	-0.900	18.606	0.156	0.156	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.076	-0.024	19.554	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.038	-0.020	14.461	0.063	0.063	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.056	0.010	14.723	0.038	0.038	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.018	-0.007	12.532	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.023	0.013	15.867	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.028	-0.026	11.105	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.014	-0.011	14.021	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.038	-0.010	13.066	-0.100	-0.100	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.023	-0.003	15.264	0.027	0.027	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.011	-0.021	18.600	0.022	0.022	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.006	0.026	17.351	0.059	0.059	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.001	0.012	17.390	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.036	-0.012	13.691	0.015	0.015	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.065	-0.028	16.128	0.020	0.020	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.042	0.015	12.206	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	-0.002	11.504	0.015	0.015	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.017	-0.011	9.913	-0.065	-0.065	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.013	-0.011	9.512	-0.118	-0.118	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.783	-0.876	8.583	1.415	1.415	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.841	-0.915	6.288	3.092	3.092	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.024	-0.013	3.802	0.664	1.163	0.014	-0.112	-0.401	0.000
36	A	36	VAL	0	0.001	-0.004	5.973	-0.541	-0.541	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.024	-0.016	6.195	-0.226	-0.226	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.010	-0.010	8.489	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.037	0.026	10.037	-0.073	-0.073	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.834	0.899	10.600	0.411	0.411	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.059	-0.043	11.600	-0.111	-0.111	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.014	0.006	11.393	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.062	-0.046	11.644	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.107	-0.034	14.621	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.031	0.031	18.135	0.028	0.028	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.017	-0.034	21.600	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.887	-0.939	24.010	-0.271	-0.271	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.813	-0.903	19.487	-0.451	-0.451	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.008	0.003	19.390	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.002	0.020	22.082	0.024	0.024	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.107	-0.047	22.094	0.020	0.020	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.034	0.050	17.253	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.029	0.022	14.588	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.036	-0.033	11.835	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.859	-0.927	7.897	-1.569	-1.569	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.876	-0.946	10.725	-0.860	-0.860	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.071	-0.045	13.490	-0.052	-0.052	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.007	-0.005	6.677	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.014	0.022	9.919	-0.211	-0.211	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.874	0.945	10.863	0.827	0.827	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.890	0.962	10.207	0.984	0.984	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.033	0.001	8.539	-0.368	-0.368	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.069	0.050	4.757	-0.409	-0.228	0.001	-0.027	-0.154	0.000
64	A	64	HIS	0	0.023	0.039	8.261	0.236	0.236	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.041	-0.016	11.348	0.081	0.081	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.018	0.016	8.457	0.119	0.119	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.025	-0.014	11.557	0.087	0.087	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.023	0.008	10.036	0.030	0.030	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.036	-0.008	13.490	0.033	0.033	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.069	0.033	15.942	0.018	0.018	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.001	-0.002	17.686	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.005	-0.007	21.082	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.036	-0.003	17.988	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.014	-0.007	15.732	0.051	0.051	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.009	0.007	12.165	0.030	0.030	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.928	0.977	8.906	0.188	0.188	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.012	0.009	6.575	0.300	0.300	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.054	-0.045	3.050	-1.664	-0.766	0.060	-0.141	-0.818	0.000
79	A	79	GLY	0	-0.025	-0.018	2.757	-7.149	-3.507	3.784	-3.130	-4.297	-0.003
80	A	80	HIS	0	-0.030	-0.007	2.593	0.971	2.207	1.274	1.054	-3.565	-0.004
81	A	81	SER	0	-0.022	-0.007	1.772	-6.511	-3.792	8.951	-4.416	-7.255	0.003
82	A	82	MET	0	0.049	0.047	3.964	-0.126	0.333	0.012	-0.070	-0.402	0.000
83	A	83	GLN	0	0.018	0.014	5.943	0.189	0.189	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.047	-0.021	8.187	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.033	-0.011	11.116	-0.147	-0.147	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.012	0.019	8.046	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.014	6.317	-0.148	-0.148	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.891	0.953	2.627	-2.966	-1.372	0.539	-0.508	-1.625	0.001
89	A	89	LEU	0	0.023	-0.004	2.747	-4.016	-2.088	0.478	-1.079	-1.327	-0.015
90	A	90	LYS	1	0.850	0.951	2.688	-12.623	-7.661	2.822	-1.833	-5.952	0.022
91	A	91	VAL	0	-0.002	-0.016	4.815	-2.182	-1.928	0.003	-0.052	-0.206	0.000
92	A	92	ASP	-1	-0.889	-0.944	7.105	0.760	0.760	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.043	-0.021	8.076	-0.112	-0.112	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.029	-0.005	11.056	0.151	0.151	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.021	-0.018	12.008	-0.241	-0.241	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.010	0.002	14.165	0.009	0.009	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.889	0.942	17.285	-0.286	-0.286	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.001	0.007	12.950	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.045	-0.005	15.506	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.922	0.946	16.231	-0.314	-0.314	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.037	-0.028	10.033	-0.068	-0.068	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.950	0.971	14.774	-0.361	-0.361	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.017	0.021	8.508	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.002	-0.006	14.311	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.828	0.896	17.558	-0.166	-0.166	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.055	-0.028	18.941	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.055	0.019	22.448	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.015	0.001	25.688	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.025	0.000	28.077	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.039	-0.021	26.070	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.039	-0.036	27.308	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.003	-0.002	22.835	0.018	0.018	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.006	-0.003	24.348	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.021	0.016	22.408	0.017	0.017	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.012	20.675	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.051	0.044	21.756	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.024	0.015	20.277	0.017	0.017	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.032	0.017	22.047	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.001	0.006	20.297	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.031	0.012	18.494	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.060	-0.019	19.239	0.034	0.034	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	-0.021	21.942	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.076	-0.038	24.203	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.020	0.002	26.476	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.017	-0.006	25.571	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.002	0.003	26.057	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.023	0.032	27.306	0.013	0.013	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.001	0.022	26.121	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.006	-0.004	28.070	0.013	0.013	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.004	0.039	22.706	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.716	0.823	26.856	-0.042	-0.042	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.016	28.937	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.039	0.011	30.526	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.022	-0.030	24.881	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.042	-0.031	25.355	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.002	-0.012	23.784	0.015	0.015	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.907	0.953	27.361	-0.038	-0.038	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.030	0.013	27.131	0.010	0.010	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.069	-0.047	27.529	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.010	-0.019	22.574	0.012	0.012	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.062	0.047	26.228	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.063	0.023	24.420	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.035	0.014	21.488	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.018	-0.017	20.823	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.026	0.012	17.564	0.021	0.021	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.056	0.001	15.207	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.045	-0.029	15.917	0.049	0.049	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.028	-0.024	14.858	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.013	-0.016	18.158	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.032	18.784	0.033	0.033	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.014	0.000	20.600	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.039	-0.014	21.680	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.934	-0.955	23.563	0.225	0.225	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.053	0.027	24.861	0.018	0.018	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.892	-0.950	23.904	0.320	0.320	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.088	-0.036	19.712	0.045	0.045	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	-0.007	17.860	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.005	-0.003	17.524	0.057	0.057	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.045	0.012	14.469	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.017	0.008	16.263	0.024	0.024	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.033	0.007	17.696	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.024	0.043	11.913	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.023	0.017	16.599	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.016	-0.002	13.578	-0.063	-0.063	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.015	0.014	18.616	-0.038	-0.038	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.880	-0.932	22.139	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.030	-0.009	25.856	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.017	0.001	28.208	0.005	0.005	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.037	-0.024	31.337	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.023	0.018	30.636	0.007	0.007	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.034	0.002	28.826	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.036	-0.019	24.496	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.044	0.018	22.750	0.012	0.012	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.029	0.000	19.014	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.008	14.373	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.759	-0.869	14.401	0.240	0.240	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.012	-0.023	10.699	-0.049	-0.049	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.971	-0.969	9.867	0.600	0.600	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.002	-0.004	11.036	-0.056	-0.056	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.003	-0.003	12.479	-0.139	-0.139	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.048	-0.001	15.778	0.025	0.025	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.075	-0.032	18.728	0.030	0.030	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.031	-0.001	21.593	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.036	-0.022	23.094	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.026	0.004	22.644	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.014	0.008	20.197	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.713	-0.830	15.666	-0.301	-0.301	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.880	0.918	19.257	0.169	0.169	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.004	-0.004	21.958	0.018	0.018	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.004	-0.016	25.256	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.029	-0.013	27.418	0.011	0.011	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.042	0.018	23.628	0.008	0.008	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.014	0.000	29.063	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.029	0.015	30.696	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	0.006	31.581	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.002	-0.011	33.891	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.813	-0.895	33.923	0.032	0.032	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.046	-0.059	35.418	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.012	0.003	35.786	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.035	-0.007	31.988	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.014	-0.023	36.098	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.019	0.009	35.052	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.009	0.003	32.346	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.006	0.019	36.809	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.000	-0.010	40.171	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.014	0.015	37.939	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.012	0.006	39.146	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.011	0.009	40.758	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.022	-0.039	42.471	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.041	0.023	40.722	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.015	-0.011	42.823	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.007	0.014	45.788	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.016	0.005	43.403	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.059	-0.040	43.056	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.022	-0.005	47.103	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.808	-0.885	48.272	0.043	0.043	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.837	0.874	49.697	-0.053	-0.053	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.054	-0.030	50.807	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.009	0.005	48.032	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.002	0.013	50.441	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.009	0.011	53.551	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.925	0.957	56.197	-0.033	-0.033	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.032	0.000	55.441	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.061	0.008	53.115	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.040	-0.029	49.885	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.000	0.012	50.715	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.089	0.036	43.934	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.005	-0.010	47.019	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.832	-0.892	48.730	0.035	0.035	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.037	0.015	43.549	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.040	0.002	43.298	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.036	0.002	46.026	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.010	-0.007	48.350	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.017	-0.003	42.947	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.022	0.012	43.686	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.895	0.965	44.754	-0.021	-0.021	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.028	-0.024	45.366	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.017	0.005	40.606	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.001	-0.008	40.109	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.876	-0.894	35.008	0.052	0.052	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.010	-0.004	37.989	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.021	-0.005	38.899	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.034	0.001	37.428	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.013	-0.022	40.182	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.843	-0.913	35.169	0.117	0.117	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.026	-0.010	34.622	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.028	-0.014	38.126	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.823	-0.910	38.899	0.099	0.099	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.059	-0.032	33.911	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.052	-0.025	37.475	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.036	0.031	40.309	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.012	-0.020	38.687	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.009	0.008	39.041	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.037	-0.012	42.843	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.020	-0.016	45.079	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.036	-0.019	42.520	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.056	-0.043	46.043	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.024	0.027	48.662	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.014	0.007	48.935	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.060	0.041	48.262	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.057	0.023	43.619	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.015	-0.017	46.575	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.819	-0.905	48.983	0.050	0.050	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.022	0.015	45.620	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.054	-0.031	45.845	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.004	0.017	47.674	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.004	-0.008	49.743	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.006	0.002	43.609	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.890	0.934	47.980	-0.038	-0.038	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.934	-0.983	50.021	0.029	0.029	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.022	-0.007	47.977	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.058	-0.020	45.202	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.090	-0.038	49.198	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.031	-0.013	52.767	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.004	0.016	50.765	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.016	-0.012	47.840	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.048	-0.029	51.900	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.001	0.000	53.446	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.894	0.967	53.033	-0.028	-0.028	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.019	-0.019	48.296	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.005	0.006	45.530	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.004	0.000	42.336	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.039	-0.009	43.819	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.029	-0.024	42.155	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.009	-0.007	44.753	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.045	-0.015	40.709	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.001	-0.013	43.056	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.831	-0.899	38.354	0.046	0.046	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.713	-0.828	35.669	0.057	0.057	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.814	-0.905	31.704	0.063	0.063	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.040	-0.014	33.005	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.014	0.023	30.234	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.054	0.003	33.563	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.018	0.012	31.363	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.782	-0.863	30.748	0.128	0.128	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.007	0.001	33.371	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.037	0.019	35.963	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.931	0.966	29.133	-0.159	-0.159	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.011	-0.007	34.946	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.080	-0.045	36.705	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.070	-0.026	37.189	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.001	0.014	37.337	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.065	-0.038	31.685	0.004	0.004	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.944	-0.963	30.086	0.183	0.183	0.000	0.000	0.000	0.000
305	A	539	HOH	0	0.010	-0.005	13.276	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	544	HOH	0	-0.004	-0.026	19.210	0.005	0.005	0.000	0.000	0.000	0.000
307	A	562	HOH	0	-0.034	-0.032	59.140	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	564	HOH	0	-0.038	-0.046	6.936	-0.061	-0.061	0.000	0.000	0.000	0.000
309	A	570	HOH	0	-0.034	-0.031	52.640	0.000	0.000	0.000	0.000	0.000	0.000
310	A	574	HOH	0	-0.007	-0.033	9.776	-0.086	-0.086	0.000	0.000	0.000	0.000
311	A	579	HOH	0	-0.020	-0.029	31.770	0.000	0.000	0.000	0.000	0.000	0.000
312	A	580	HOH	0	-0.026	-0.030	29.184	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	585	HOH	0	-0.053	-0.035	31.682	0.002	0.002	0.000	0.000	0.000	0.000
314	A	607	HOH	0	-0.035	-0.039	15.018	-0.017	-0.017	0.000	0.000	0.000	0.000
315	A	611	HOH	0	-0.068	-0.045	7.811	-0.111	-0.111	0.000	0.000	0.000	0.000
316	A	616	HOH	0	0.025	0.016	10.829	0.050	0.050	0.000	0.000	0.000	0.000
317	A	621	HOH	0	-0.037	-0.026	14.470	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	630	HOH	0	-0.006	-0.008	7.645	0.018	0.018	0.000	0.000	0.000	0.000
319	A	638	HOH	0	-0.004	-0.017	37.175	0.001	0.001	0.000	0.000	0.000	0.000
320	A	647	HOH	0	0.012	0.013	14.790	0.006	0.006	0.000	0.000	0.000	0.000
321	A	648	HOH	0	-0.025	-0.017	17.594	-0.022	-0.022	0.000	0.000	0.000	0.000
322	A	667	HOH	0	-0.001	-0.001	33.813	0.000	0.000	0.000	0.000	0.000	0.000
323	A	672	HOH	0	-0.003	-0.007	32.296	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	673	HOH	0	0.014	-0.009	17.335	0.010	0.010	0.000	0.000	0.000	0.000
325	A	678	HOH	0	0.005	-0.004	17.293	0.006	0.006	0.000	0.000	0.000	0.000
326	A	680	HOH	0	0.015	0.012	18.751	0.006	0.006	0.000	0.000	0.000	0.000
327	A	685	HOH	0	-0.002	-0.005	22.554	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	702	HOH	0	0.041	0.029	1.978	-8.086	-9.603	6.387	-2.310	-2.559	-0.029
329	A	720	HOH	0	0.033	0.019	48.235	0.000	0.000	0.000	0.000	0.000	0.000
330	A	721	HOH	0	0.023	0.015	37.152	0.000	0.000	0.000	0.000	0.000	0.000
331	A	724	HOH	0	0.027	0.016	49.061	0.000	0.000	0.000	0.000	0.000	0.000
332	A	729	HOH	0	0.032	0.020	8.953	0.105	0.105	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #333(A:404:K1Y )