FMO DATABASE

FMODB ID: 3NVGL

Calculation Name: 5RFC-A-Xray108

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: 2020-04-16

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 the main chain for 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	-4426481.348366
FMO2-HF: Nuclear repulsion	4302097.893726
FMO2-HF: Total energy	-124383.454641
FMO2-MP2: Total energy	-124732.731122

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.
-49.707	-32.818	29.131	-12.925	-33.095	0.027

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.
-49.707	-32.818	29.131	-12.925	-33.095	-0.027

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 : -0.026 / q_NPA : -0.008

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	0.008	44.353	-0.003	-0.003	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.053	-0.018	43.582	0.001	0.001	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.002	-0.008	37.062	0.006	0.006	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.950	0.960	37.193	-0.129	-0.129	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.889	0.948	32.863	-0.139	-0.139	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.023	0.007	31.910	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.027	0.023	27.485	0.005	0.005	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.010	-0.010	25.091	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.008	-0.004	26.804	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.018	23.670	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.049	0.041	22.576	0.026	0.026	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.836	0.910	20.083	-0.447	-0.447	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.040	0.023	17.444	0.059	0.059	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.827	-0.902	18.188	0.325	0.325	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.072	-0.025	19.195	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.045	-0.024	14.069	0.081	0.081	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.050	0.017	14.334	0.080	0.080	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.020	-0.010	12.110	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.012	0.009	15.455	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.025	-0.025	10.713	0.039	0.039	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.019	-0.006	13.679	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.041	-0.013	13.015	-0.088	-0.088	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.014	0.001	15.075	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.002	-0.015	18.515	0.022	0.022	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.030	0.007	17.109	0.043	0.043	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.003	0.009	17.133	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.028	-0.006	13.314	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.073	-0.038	15.731	0.019	0.019	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.044	0.019	11.791	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.004	-0.004	11.103	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.005	-0.009	9.694	-0.041	-0.041	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.010	-0.009	9.153	-0.210	-0.210	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.778	-0.869	8.251	2.063	2.063	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.822	-0.887	6.000	4.771	4.771	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.010	-0.004	3.288	0.530	1.488	0.105	-0.265	-0.798	0.000
36	A	36	VAL	0	-0.004	-0.006	5.706	-0.824	-0.824	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.026	-0.018	5.660	-0.192	-0.192	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	-0.003	8.078	-0.071	-0.071	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.034	0.022	9.734	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.848	0.905	10.438	0.081	0.081	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.030	-0.045	11.426	-0.118	-0.118	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.024	0.012	11.085	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.064	-0.042	11.579	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.094	-0.034	14.500	-0.067	-0.067	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.003	-0.011	18.015	0.030	0.030	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.026	-0.023	21.462	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.872	-0.919	23.846	-0.176	-0.176	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.805	-0.894	20.028	-0.336	-0.336	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.001	0.007	19.228	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.006	0.021	22.126	0.023	0.023	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.088	-0.058	22.659	0.040	0.040	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.022	0.040	17.802	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.019	-0.017	15.298	0.020	0.020	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.034	-0.034	12.505	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.838	-0.908	8.544	-1.273	-1.273	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.855	-0.923	11.011	-0.823	-0.823	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.067	-0.047	13.757	-0.062	-0.062	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.004	0.002	7.058	0.024	0.024	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.004	0.011	9.951	-0.189	-0.189	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.872	0.947	10.932	0.792	0.792	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.864	0.956	10.419	0.764	0.764	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.021	0.006	8.814	-0.376	-0.376	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.057	0.038	4.863	-0.207	-0.038	0.000	-0.019	-0.151	0.000
64	A	64	HIS	0	0.038	0.035	8.418	0.253	0.253	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.045	-0.022	11.566	0.051	0.051	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.019	0.017	8.640	0.131	0.131	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.013	-0.010	11.380	0.090	0.090	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.020	0.008	9.679	0.043	0.043	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.058	-0.024	13.167	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.074	0.036	15.505	0.029	0.029	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.008	0.002	17.303	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.010	-0.018	20.712	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.027	-0.001	17.740	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.008	0.004	15.190	0.059	0.059	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	0.004	12.049	0.020	0.020	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.912	0.965	8.626	0.045	0.045	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.013	0.017	6.247	0.347	0.347	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.054	-0.046	2.974	-1.806	-0.869	0.100	-0.154	-0.882	0.000
79	A	79	GLY	0	-0.007	-0.017	2.659	-7.935	-4.896	5.956	-4.254	-4.741	-0.008
80	A	80	HIS	0	-0.034	-0.005	2.767	2.293	1.971	1.148	2.709	-3.535	-0.005
81	A	81	SER	0	0.010	0.018	2.214	-10.455	-6.073	5.900	-3.560	-6.722	0.007
82	A	82	MET	0	0.009	0.025	4.169	-0.554	-0.109	0.005	-0.083	-0.366	0.000
83	A	83	GLN	0	0.027	0.026	6.113	0.664	0.664	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.037	-0.018	8.250	-0.132	-0.132	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.033	-0.001	11.437	-0.154	-0.154	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.020	0.020	7.816	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.040	-0.024	6.156	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.883	0.948	2.396	-6.276	-4.556	1.967	-1.116	-2.571	0.003
89	A	89	LEU	0	0.020	-0.007	2.489	-4.471	-2.757	1.350	-1.230	-1.834	-0.020
90	A	90	LYS	1	0.824	0.920	2.649	-15.280	-10.791	6.383	-2.315	-8.558	0.024
91	A	91	VAL	0	-0.001	-0.016	4.558	-2.895	-2.559	0.009	-0.085	-0.260	0.001
92	A	92	ASP	-1	-0.869	-0.936	6.694	0.993	0.993	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.053	-0.029	7.796	-0.185	-0.185	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.035	0.000	10.995	0.236	0.236	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.012	-0.007	11.958	-0.353	-0.353	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.012	-0.001	13.956	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.857	0.925	17.029	-0.539	-0.539	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.005	0.007	12.719	0.020	0.020	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.042	-0.009	15.295	-0.043	-0.043	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.891	0.914	15.913	-0.425	-0.425	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.049	-0.044	9.586	-0.088	-0.088	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.942	0.966	14.437	-0.515	-0.515	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.022	0.019	7.973	-0.073	-0.073	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.002	-0.005	13.908	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.833	0.899	17.133	-0.361	-0.361	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.047	-0.021	18.542	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.065	0.024	22.030	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.010	0.004	25.284	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.025	0.004	27.656	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.050	-0.015	25.630	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.026	-0.033	26.851	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.003	0.004	22.123	0.027	0.027	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.003	0.011	23.863	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.021	0.014	21.982	0.033	0.033	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.010	20.294	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.057	0.051	21.292	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.040	-0.003	19.825	0.012	0.012	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.049	0.019	21.647	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.007	0.007	19.892	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.014	18.078	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.064	-0.017	18.826	0.031	0.031	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.006	-0.020	21.630	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.088	-0.042	23.785	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.003	26.025	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.008	24.966	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.004	0.000	25.899	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.009	0.010	26.824	0.028	0.028	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.015	0.008	25.661	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.019	0.007	27.577	0.014	0.014	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.003	0.033	22.188	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.714	0.803	26.403	-0.139	-0.139	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.032	0.013	28.509	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.049	0.004	30.118	0.010	0.010	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.017	-0.030	24.201	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.036	-0.019	24.933	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.009	-0.010	23.106	0.014	0.014	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.884	0.938	26.901	-0.129	-0.129	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.008	0.000	26.748	0.009	0.009	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.037	-0.028	27.159	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.027	-0.020	22.118	0.021	0.021	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.064	0.048	25.865	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.064	0.027	24.100	0.015	0.015	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.039	0.015	21.148	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.023	-0.019	20.453	0.025	0.025	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.021	0.008	17.364	0.028	0.028	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.053	0.007	14.840	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.040	-0.017	15.540	0.060	0.060	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.031	-0.029	14.334	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.017	-0.020	17.677	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.035	18.306	0.055	0.055	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.006	-0.012	20.131	-0.057	-0.057	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.050	-0.019	21.244	0.047	0.047	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.932	-0.955	23.167	0.348	0.348	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.063	0.030	24.497	0.033	0.033	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.864	-0.919	23.801	0.471	0.471	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.022	-0.007	19.342	0.066	0.066	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.002	0.000	17.435	-0.045	-0.045	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.021	-0.008	17.120	0.082	0.082	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.058	0.016	14.046	-0.060	-0.060	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.004	0.014	15.815	0.034	0.034	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.010	0.021	17.220	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.028	0.041	11.350	0.022	0.022	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.020	0.007	16.128	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.006	0.006	13.242	-0.064	-0.064	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.007	0.010	18.335	-0.042	-0.042	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.861	-0.912	21.881	0.083	0.083	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.026	-0.005	25.586	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.018	0.003	27.974	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.039	-0.027	31.111	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.026	0.021	30.351	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.036	-0.003	28.909	0.010	0.010	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.035	-0.033	24.215	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.051	0.022	22.607	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.023	0.001	18.758	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	-0.003	13.885	-0.027	-0.027	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.729	-0.849	13.969	0.539	0.539	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.012	-0.016	10.545	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.970	-0.971	9.427	1.096	1.096	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.002	0.000	10.661	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.018	-0.016	12.102	-0.162	-0.162	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.047	0.002	15.432	0.021	0.021	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.062	-0.021	18.345	0.013	0.013	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.035	0.003	21.196	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.041	-0.021	22.841	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.029	0.002	22.502	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.027	0.018	20.090	0.009	0.009	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.717	-0.789	15.463	-0.053	-0.053	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.884	0.946	19.179	0.095	0.095	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.002	-0.003	22.097	0.022	0.022	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.012	-0.021	25.111	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.023	-0.009	27.684	0.014	0.014	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.027	0.013	23.361	0.014	0.014	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.007	0.003	28.913	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.025	0.012	30.384	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.018	0.007	31.387	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.007	-0.008	33.684	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.809	-0.877	33.391	0.119	0.119	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.027	-0.039	34.989	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.011	-0.008	35.347	0.007	0.007	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.033	-0.011	31.622	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.009	-0.024	35.657	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.027	0.011	34.648	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.007	-0.001	31.874	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	0.026	36.360	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.001	-0.009	39.715	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.016	0.018	37.419	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.022	0.009	38.721	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.009	0.009	40.297	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.014	-0.038	42.034	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.038	0.021	40.273	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.014	-0.014	42.367	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.005	0.014	45.324	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.008	0.000	42.909	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.072	-0.045	42.711	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.018	-0.002	46.644	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.831	-0.901	47.781	0.088	0.088	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.848	0.890	49.233	-0.094	-0.094	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.041	-0.025	50.379	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.021	0.010	47.610	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.008	0.008	49.900	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.010	0.004	53.097	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.930	0.961	55.756	-0.061	-0.061	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.025	0.002	55.084	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.062	0.002	52.847	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.036	-0.041	49.471	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.009	0.005	50.315	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.086	0.039	43.545	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.001	0.002	46.631	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.829	-0.884	48.355	0.069	0.069	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.041	0.021	43.216	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.025	-0.003	42.993	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.024	0.005	45.629	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.012	-0.008	48.060	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.023	0.000	42.532	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.016	0.010	43.287	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.892	0.965	44.353	-0.058	-0.058	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.028	-0.025	44.900	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.033	-0.002	40.208	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.015	-0.003	39.677	0.007	0.007	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.861	-0.893	34.723	0.120	0.120	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.020	-0.005	37.654	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.013	-0.003	38.504	0.008	0.008	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.037	0.000	37.061	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.005	-0.033	39.810	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.861	-0.921	35.239	0.170	0.170	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.012	-0.002	34.131	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.013	-0.003	37.735	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.829	-0.905	38.505	0.147	0.147	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.064	-0.034	33.327	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.046	-0.020	37.086	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.044	0.034	39.901	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.017	-0.022	38.235	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.007	0.009	38.608	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.033	-0.015	42.425	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.016	44.665	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.040	-0.019	41.929	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.051	-0.049	45.700	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.018	0.025	48.238	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.022	0.004	48.549	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.064	0.056	47.845	0.006	0.006	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.058	0.023	43.111	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.001	-0.003	46.164	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.809	-0.892	48.574	0.084	0.084	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.019	0.015	45.117	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.061	-0.038	45.460	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.011	0.018	47.246	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.016	-0.013	49.133	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.001	0.002	43.093	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.857	0.929	47.533	-0.071	-0.071	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.852	-0.942	49.583	0.062	0.062	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.002	0.007	47.544	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.064	-0.022	44.667	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.103	-0.045	48.748	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.082	-0.048	52.321	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.014	0.018	50.301	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.028	-0.016	46.697	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.037	-0.010	51.428	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.008	0.007	52.968	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.859	0.941	52.553	-0.065	-0.065	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.010	-0.018	47.838	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.007	0.011	45.063	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.008	0.002	41.943	0.003	0.003	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.037	-0.008	43.339	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.022	-0.020	41.479	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.015	-0.002	44.271	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.045	-0.013	40.105	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.003	-0.018	42.588	0.004	0.004	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.796	-0.869	37.717	0.123	0.123	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.710	-0.808	35.380	0.135	0.135	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.789	-0.877	31.030	0.169	0.169	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.041	-0.017	32.532	0.009	0.009	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.021	0.018	29.755	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.060	0.004	33.115	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.012	0.011	30.650	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.734	-0.813	30.292	0.232	0.232	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.007	0.003	32.924	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.052	0.027	35.564	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.905	0.972	28.839	-0.261	-0.261	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.003	-0.023	34.519	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.081	-0.043	36.261	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.073	-0.056	37.163	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.018	0.008	36.912	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.072	-0.042	31.445	0.004	0.004	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.932	-0.958	29.696	0.288	0.288	0.000	0.000	0.000	0.000
305	A	539	HOH	0	-0.016	-0.017	12.841	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	544	HOH	0	-0.007	-0.027	18.679	0.010	0.010	0.000	0.000	0.000	0.000
307	A	562	HOH	0	-0.032	-0.027	58.294	0.000	0.000	0.000	0.000	0.000	0.000
308	A	564	HOH	0	-0.037	-0.033	7.388	-0.142	-0.142	0.000	0.000	0.000	0.000
309	A	570	HOH	0	-0.048	-0.035	52.298	0.000	0.000	0.000	0.000	0.000	0.000
310	A	574	HOH	0	-0.007	-0.025	9.856	-0.056	-0.056	0.000	0.000	0.000	0.000
311	A	579	HOH	0	-0.023	-0.035	31.255	0.002	0.002	0.000	0.000	0.000	0.000
312	A	580	HOH	0	-0.038	-0.042	28.856	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	585	HOH	0	-0.058	-0.049	31.044	0.003	0.003	0.000	0.000	0.000	0.000
314	A	607	HOH	0	-0.042	-0.040	14.516	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	611	HOH	0	-0.056	-0.048	8.101	-0.134	-0.134	0.000	0.000	0.000	0.000
316	A	616	HOH	0	0.014	0.003	11.283	0.045	0.045	0.000	0.000	0.000	0.000
317	A	621	HOH	0	-0.008	-0.008	13.754	0.006	0.006	0.000	0.000	0.000	0.000
318	A	630	HOH	0	-0.004	-0.002	7.096	0.088	0.088	0.000	0.000	0.000	0.000
319	A	638	HOH	0	-0.024	-0.046	36.880	0.003	0.003	0.000	0.000	0.000	0.000
320	A	647	HOH	0	-0.023	-0.030	14.635	0.017	0.017	0.000	0.000	0.000	0.000
321	A	648	HOH	0	-0.005	-0.003	17.113	-0.043	-0.043	0.000	0.000	0.000	0.000
322	A	667	HOH	0	-0.010	-0.012	32.925	0.001	0.001	0.000	0.000	0.000	0.000
323	A	672	HOH	0	-0.009	-0.007	31.610	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	673	HOH	0	-0.010	-0.049	17.225	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	678	HOH	0	0.004	-0.008	17.248	0.020	0.020	0.000	0.000	0.000	0.000
326	A	680	HOH	0	0.002	-0.005	18.932	0.012	0.012	0.000	0.000	0.000	0.000
327	A	685	HOH	0	-0.013	-0.022	22.401	0.002	0.002	0.000	0.000	0.000	0.000
328	A	702	HOH	0	0.014	0.003	1.960	-9.222	-10.200	6.208	-2.553	-2.677	-0.029
329	A	720	HOH	0	0.034	0.020	48.168	0.001	0.001	0.000	0.000	0.000	0.000
330	A	721	HOH	0	0.015	0.003	36.964	0.001	0.001	0.000	0.000	0.000	0.000
331	A	724	HOH	0	0.005	-0.007	48.264	0.000	0.000	0.000	0.000	0.000	0.000
332	A	729	HOH	0	0.030	0.023	9.647	0.090	0.090	0.000	0.000	0.000	0.000

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