FMO DATABASE

FMODB ID: JMJ79

Calculation Name: 7M91-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-{3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2-oxo-2h-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1h,3h)-dione

ligand 3-letter code: YU4

PDB ID: 7M91

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-02

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	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	358
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4606784.1939
FMO2-HF: Nuclear repulsion	4479719.921451
FMO2-HF: Total energy	-127064.272449
FMO2-MP2: Total energy	-127420.432034

3D Structure

Snapshot

Ligand structure

YU4

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.
-141.855	-107.073	89.078	-36.984	-86.875	-0.101

Interactive mode: IFIE and PIEDA for fragment #358(A:401:YU4 )

Summations of interaction energy for fragment #358(A:401:YU4 )

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.
-141.855	-107.073	89.078	-36.984	-86.875	0.101

Interaction energy analysis for fragmet #358(A:401:YU4 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.102 / q_NPA : 0.055

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	0.008	0.003	34.124	-0.002	-0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.047	-0.020	30.473	-0.006	-0.006	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.019	-0.001	25.338	0.019	0.019	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.917	0.943	22.368	0.033	0.033	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.885	0.959	17.432	-0.058	-0.058	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.016	0.013	20.162	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.022	0.014	17.560	0.037	0.037	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.007	-0.013	19.595	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.034	0.009	20.378	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.002	18.088	0.022	0.022	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.033	19.778	0.042	0.042	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.893	0.938	21.803	-0.303	-0.303	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.032	15.723	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.826	-0.905	16.996	0.390	0.390	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.113	-0.052	17.346	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.005	0.011	17.461	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.046	0.018	11.320	0.049	0.049	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.004	0.015	11.834	-0.123	-0.123	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.007	-0.004	7.691	0.111	0.111	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.013	-0.015	7.701	-0.066	-0.066	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.006	-0.019	6.735	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.042	-0.012	6.686	-0.315	-0.315	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.010	0.009	7.194	-0.222	-0.222	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.004	-0.011	5.948	0.241	0.241	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.057	0.001	2.477	-2.099	-0.841	3.359	-1.334	-3.282	0.014
26	A	26	THR	0	0.027	0.019	2.142	-6.035	-6.297	3.087	-0.768	-2.056	0.014
27	A	27	LEU	0	-0.038	-0.010	2.165	-11.044	-8.187	3.521	-2.606	-3.772	-0.029
28	A	28	ASN	0	-0.021	-0.013	3.934	-0.783	-0.495	0.002	-0.074	-0.215	0.000
29	A	29	GLY	0	0.029	0.005	7.433	0.116	0.116	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.028	-0.011	10.581	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.014	-0.016	14.123	-0.041	-0.041	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	0.004	16.905	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.779	-0.892	20.322	0.426	0.426	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.864	-0.917	21.804	0.348	0.348	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.030	-0.012	18.079	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.002	0.001	12.855	0.029	0.029	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.013	0.006	14.176	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.018	0.007	8.766	0.041	0.041	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.048	0.032	6.120	-0.075	-0.075	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.869	0.911	6.893	-2.608	-2.608	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.100	-0.063	2.796	-8.623	-4.304	2.631	-1.461	-5.489	-0.003
42	A	42	VAL	0	0.046	0.017	5.319	-2.304	-2.073	-0.001	-0.014	-0.216	0.000
43	A	43	ILE	0	-0.090	-0.040	6.865	-0.056	-0.056	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.029	-0.010	5.227	0.411	0.615	-0.001	-0.010	-0.193	0.000
45	A	45	THR	0	0.012	0.009	6.184	-0.925	-0.925	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.016	-0.028	6.869	-0.939	-0.939	0.000	0.000	0.000	0.000
47	A	47	NME	0	-0.032	0.011	9.038	0.697	0.697	0.000	0.000	0.000	0.000
48	A	48	ACE	0	0.022	-0.002	10.230	0.020	0.020	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.023	0.016	2.880	-1.325	-0.525	2.765	-0.635	-2.930	0.006
50	A	50	LEU	0	0.008	0.012	5.512	1.201	1.201	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.007	-0.016	7.706	0.642	0.642	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.024	0.022	5.533	-0.437	-0.376	-0.001	-0.003	-0.058	0.000
53	A	53	ASN	0	0.065	0.026	8.884	0.219	0.219	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.043	-0.029	3.967	-0.897	-0.566	0.006	-0.057	-0.279	0.000
55	A	55	GLU	-1	-0.913	-0.945	10.801	0.459	0.459	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.801	-0.889	14.510	0.194	0.194	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.068	-0.043	9.508	-0.093	-0.093	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.022	-0.016	13.366	-0.106	-0.106	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.006	0.016	14.757	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.768	0.874	16.005	-0.183	-0.183	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.851	0.938	10.818	0.293	0.293	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.006	0.004	16.845	0.037	0.037	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.024	0.013	16.623	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.019	0.005	16.524	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.008	-0.001	13.417	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.007	0.002	11.320	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.010	0.010	11.079	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.038	0.023	11.149	0.079	0.079	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.018	-0.001	12.409	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.068	0.036	13.312	0.069	0.069	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.010	0.003	15.443	-0.049	-0.049	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.012	-0.019	16.182	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.047	-0.002	18.742	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.023	-0.017	15.878	0.032	0.032	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.010	-0.003	16.601	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.955	0.984	17.637	-0.161	-0.161	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.029	0.017	15.331	0.018	0.018	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.092	-0.061	18.766	-0.039	-0.039	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.002	-0.007	20.232	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.024	-0.022	16.831	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.023	0.004	17.410	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.034	0.029	11.755	0.072	0.072	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.026	0.025	14.007	-0.098	-0.098	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.020	0.000	12.815	0.087	0.087	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.044	-0.020	7.531	0.049	0.049	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.002	0.016	8.720	0.132	0.132	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.038	-0.023	11.352	-0.124	-0.124	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.890	0.943	12.886	-0.659	-0.659	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.005	-0.006	12.562	-0.070	-0.070	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.881	0.949	16.760	-0.314	-0.314	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.008	-0.005	17.357	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.897	-0.966	20.437	0.208	0.208	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.022	-0.005	22.349	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.010	-0.008	22.151	0.026	0.026	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.035	-0.032	19.451	-0.068	-0.068	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.005	0.012	22.450	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.902	0.951	21.432	-0.326	-0.326	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.009	0.014	22.681	0.042	0.042	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.022	0.000	22.174	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.867	0.920	25.226	-0.271	-0.271	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.076	-0.061	21.787	0.039	0.039	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.875	0.932	22.816	-0.494	-0.494	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.012	-0.002	18.959	0.054	0.054	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.019	0.006	19.731	-0.061	-0.061	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.836	0.910	14.626	-1.174	-1.174	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.012	0.008	16.453	-0.094	-0.094	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.081	0.052	19.294	0.101	0.101	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.031	0.016	17.499	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.026	0.008	19.174	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.027	-0.005	20.467	-0.081	-0.081	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.041	-0.044	18.064	0.068	0.068	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.009	-0.004	12.120	0.025	0.025	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.025	0.019	15.921	-0.057	-0.057	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.015	9.374	0.137	0.137	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.011	0.013	12.578	-0.205	-0.205	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.051	0.044	8.653	0.300	0.300	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.053	-0.008	9.088	-0.540	-0.540	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.054	0.024	6.136	0.691	0.691	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.017	-0.004	6.472	-0.136	-0.136	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.067	0.037	7.968	-0.106	-0.106	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.027	-0.011	10.275	-0.077	-0.077	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.028	-0.040	12.037	0.065	0.065	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.058	-0.020	11.459	-0.178	-0.178	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.028	0.003	13.106	-0.170	-0.170	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.010	13.214	0.190	0.190	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.006	0.006	7.551	-0.125	-0.125	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.007	-0.004	14.417	0.161	0.161	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.067	-0.014	12.433	0.007	0.007	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.047	0.021	14.591	0.041	0.041	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.005	0.030	13.276	0.078	0.078	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.717	0.833	14.002	-0.476	-0.476	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.037	0.030	15.800	0.119	0.119	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.008	0.024	12.372	0.113	0.113	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.015	0.007	11.584	0.172	0.172	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.003	0.010	8.355	0.167	0.167	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.000	-0.005	8.748	-0.137	-0.137	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.884	0.947	8.943	-0.133	-0.133	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.030	0.030	7.449	0.008	0.008	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.021	-0.019	6.222	-0.915	-0.915	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.000	-0.009	2.753	-0.676	0.875	1.272	-0.731	-2.091	0.008
141	A	141	LEU	0	0.059	0.044	2.373	-9.298	-7.673	2.507	-1.389	-2.743	-0.014
142	A	142	ASN	0	0.022	-0.004	2.305	-3.839	0.830	2.337	-2.093	-4.913	-0.008
143	A	143	GLY	0	0.034	0.013	2.182	-2.905	-2.233	4.691	-2.034	-3.329	0.022
144	A	144	SER	0	-0.017	-0.005	3.082	1.128	1.247	0.376	1.431	-1.926	0.003
145	A	145	CYS	0	-0.055	-0.007	1.962	-9.683	-14.056	18.535	-5.224	-8.937	0.033
146	A	146	GLY	0	0.042	0.005	4.365	-1.489	-1.281	0.001	-0.050	-0.159	0.000
147	A	147	SER	0	-0.054	-0.022	7.007	-0.884	-0.884	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.002	-0.015	8.802	0.223	0.223	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.037	-0.029	11.480	-0.085	-0.085	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.036	-0.042	13.440	-0.048	-0.048	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.047	0.009	17.194	-0.085	-0.085	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.036	-0.012	20.746	0.017	0.017	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.867	-0.926	23.771	0.355	0.355	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.060	0.038	27.252	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.835	-0.913	27.978	0.287	0.287	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.029	0.003	25.190	0.014	0.014	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.006	-0.007	19.827	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.002	-0.002	21.489	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.049	0.024	16.122	0.032	0.032	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.009	0.016	15.640	-0.071	-0.071	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.009	0.026	6.956	-0.218	-0.218	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.014	0.035	8.931	-0.140	-0.140	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.006	-0.001	1.955	-12.924	-15.469	10.360	-3.312	-4.502	0.034
164	A	164	HIS	0	-0.015	-0.007	4.930	0.096	0.096	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.016	0.019	2.286	-10.278	-5.678	10.498	-4.056	-11.042	0.013
166	A	166	GLU	-1	-0.838	-0.899	2.036	-26.659	-23.421	9.468	-3.233	-9.474	-0.007
167	A	167	LEU	0	-0.030	-0.020	2.455	-12.892	-8.725	2.989	-2.693	-4.463	-0.026
168	A	168	PRO	0	0.034	0.003	2.893	-1.565	-0.274	0.140	-0.445	-0.985	0.004
169	A	169	THR	0	-0.044	-0.026	5.781	-0.149	-0.149	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.041	0.036	6.446	0.154	0.154	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.031	0.013	6.487	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.062	-0.042	2.969	1.291	2.392	0.050	-0.265	-0.886	0.000
173	A	173	ALA	0	0.040	0.012	5.293	-0.697	-0.697	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.033	-0.001	6.683	1.122	1.122	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	-0.002	8.952	-0.231	-0.231	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.729	-0.836	11.850	1.223	1.223	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.008	-0.009	13.965	0.134	0.134	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.936	-0.929	15.820	0.756	0.756	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.014	-0.005	11.956	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.001	-0.015	11.424	0.161	0.161	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.040	0.007	5.587	-0.073	0.044	-0.001	-0.002	-0.115	0.000
182	A	182	TYR	0	-0.052	-0.014	11.536	-0.348	-0.348	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.037	0.017	10.231	0.213	0.213	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.008	0.007	8.784	0.042	0.042	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.031	0.002	5.029	-0.035	0.092	-0.001	-0.001	-0.125	0.000
186	A	186	VAL	0	0.012	0.016	5.551	-0.554	-0.554	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.702	-0.792	3.038	3.249	3.726	0.991	-0.157	-1.312	0.003
188	A	188	ARG	1	0.917	0.953	3.477	-4.308	-3.800	1.098	0.006	-1.612	-0.005
189	A	189	GLN	0	-0.022	-0.003	2.028	-7.054	-4.576	6.279	-3.013	-5.745	0.014
190	A	190	THR	0	-0.006	-0.021	2.819	-4.446	-2.997	0.069	-0.653	-0.865	0.006
191	A	191	ALA	0	0.010	0.007	3.725	0.807	1.114	0.011	-0.143	-0.176	0.000
192	A	192	GLN	0	-0.003	0.002	2.482	-5.120	-2.376	2.041	-1.955	-2.830	0.019
193	A	193	ALA	0	0.011	-0.005	4.542	-0.341	-0.210	-0.001	-0.008	-0.123	0.000
194	A	194	ALA	0	0.002	0.010	6.703	0.114	0.114	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.022	0.015	8.811	-0.119	-0.119	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.003	-0.013	12.213	-0.059	-0.059	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.787	-0.899	14.963	0.498	0.498	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.024	-0.014	16.478	-0.052	-0.052	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.015	-0.008	19.874	0.009	0.009	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.010	-0.006	19.312	0.019	0.019	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.007	-0.035	23.630	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.035	0.013	26.538	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.015	-0.002	21.752	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.010	0.017	25.014	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.003	26.824	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.011	0.012	27.401	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.023	-0.017	25.847	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.017	0.004	28.043	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.005	-0.029	31.237	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.036	0.021	29.278	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.017	0.002	30.804	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.019	0.007	32.266	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.043	-0.011	33.542	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.067	-0.042	31.713	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.001	0.012	34.827	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.872	-0.927	32.528	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.942	0.932	35.921	-0.045	-0.045	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.047	-0.023	32.791	0.006	0.006	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.008	0.002	33.812	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.023	0.000	37.259	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.055	-0.045	39.639	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.970	0.984	42.549	-0.039	-0.039	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.055	-0.016	42.971	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.022	0.005	42.493	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.032	-0.011	38.230	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.016	-0.021	40.827	0.009	0.009	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.082	0.030	34.441	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.006	-0.002	35.912	0.014	0.014	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.836	-0.892	36.375	0.124	0.124	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.062	-0.036	31.870	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.035	0.007	31.986	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.005	0.008	31.621	0.007	0.007	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.057	-0.025	32.677	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.026	0.006	28.925	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.036	0.012	27.377	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.899	0.961	27.474	-0.098	-0.098	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.018	-0.011	27.777	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.048	-0.025	20.249	0.015	0.015	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.003	-0.001	23.393	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.854	-0.893	21.765	0.454	0.454	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.020	-0.002	25.090	-0.030	-0.030	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.004	0.008	28.043	0.016	0.016	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.020	-0.012	29.423	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.008	-0.028	32.204	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.866	-0.930	31.335	0.313	0.313	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.026	0.020	26.980	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.035	-0.019	32.087	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.824	-0.914	35.666	0.202	0.202	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.044	-0.011	30.140	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.056	-0.031	30.769	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.029	0.028	34.136	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.002	-0.010	35.440	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.018	0.016	31.129	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.053	-0.032	35.862	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.018	-0.020	38.490	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.053	-0.024	36.119	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.028	-0.033	36.891	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.016	0.004	40.083	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	259	ILE	0	0.001	0.022	38.516	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.057	0.055	39.521	0.011	0.011	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.072	0.039	35.346	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.014	-0.016	37.400	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.867	-0.925	39.554	0.083	0.083	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.056	0.040	34.234	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.086	-0.050	35.083	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.017	-0.006	36.165	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.033	0.017	36.025	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.020	-0.008	29.623	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.924	0.969	33.289	-0.112	-0.112	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.886	-0.930	35.373	0.034	0.034	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.041	-0.008	31.765	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.039	-0.017	28.851	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.091	-0.041	32.164	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.011	-0.017	35.327	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.020	0.022	31.897	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.011	0.006	28.149	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.078	-0.042	33.219	0.005	0.005	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.024	0.014	33.041	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.876	0.961	33.812	0.013	0.013	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.018	0.003	29.175	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.026	-0.013	29.179	0.009	0.009	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.004	0.014	27.659	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.012	0.005	26.805	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.035	-0.022	23.244	-0.039	-0.039	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.036	0.003	25.360	0.016	0.016	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.036	-0.017	21.508	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.008	25.128	0.013	0.013	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.808	-0.882	21.056	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.736	-0.829	19.903	0.254	0.254	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.775	-0.873	15.616	0.408	0.408	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.031	-0.019	19.909	0.021	0.021	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.013	0.013	22.482	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.001	24.923	-0.022	-0.022	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.007	0.018	25.750	-0.021	-0.021	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.726	-0.802	22.600	0.356	0.356	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.022	0.016	25.838	-0.022	-0.022	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.027	0.023	28.511	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.851	0.938	22.277	-0.317	-0.317	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.038	-0.039	24.507	-0.036	-0.036	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.048	-0.022	28.999	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.052	-0.032	32.218	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.027	-0.002	32.061	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.053	-0.021	30.526	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.005	-0.003	30.009	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.928	-0.965	27.010	0.273	0.273	0.000	0.000	0.000	0.000
306	A	502	HOH	0	-0.057	-0.039	23.179	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	503	HOH	0	-0.002	-0.011	24.540	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	508	HOH	0	-0.018	-0.020	6.067	0.230	0.230	0.000	0.000	0.000	0.000
309	A	517	HOH	0	-0.020	-0.012	20.796	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	518	HOH	0	0.002	-0.014	39.579	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	522	HOH	0	-0.020	-0.029	9.584	0.139	0.139	0.000	0.000	0.000	0.000
312	A	523	HOH	0	-0.030	-0.018	17.966	0.011	0.011	0.000	0.000	0.000	0.000
313	A	526	HOH	0	-0.008	-0.008	23.537	0.018	0.018	0.000	0.000	0.000	0.000
314	A	530	HOH	0	-0.022	-0.028	20.448	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	531	HOH	0	-0.011	-0.012	38.787	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	532	HOH	0	-0.046	-0.045	21.863	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	533	HOH	0	-0.006	-0.011	24.959	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	535	HOH	0	-0.045	-0.047	5.346	-0.319	-0.285	0.000	-0.002	-0.032	0.000
319	A	536	HOH	0	-0.011	-0.024	11.794	0.064	0.064	0.000	0.000	0.000	0.000
320	A	539	HOH	0	0.013	0.012	22.810	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	540	HOH	0	-0.009	-0.008	23.795	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	541	HOH	0	-0.035	-0.043	13.412	0.000	0.000	0.000	0.000	0.000	0.000
323	A	543	HOH	0	-0.007	-0.007	17.313	0.028	0.028	0.000	0.000	0.000	0.000
324	A	545	HOH	0	-0.004	-0.006	15.543	0.045	0.045	0.000	0.000	0.000	0.000
325	A	546	HOH	0	-0.044	-0.042	19.283	0.011	0.011	0.000	0.000	0.000	0.000
326	A	549	HOH	0	-0.007	-0.014	10.544	0.012	0.012	0.000	0.000	0.000	0.000
327	A	551	HOH	0	-0.033	-0.029	7.200	0.247	0.247	0.000	0.000	0.000	0.000
328	A	552	HOH	0	-0.012	-0.028	18.760	-0.028	-0.028	0.000	0.000	0.000	0.000
329	A	553	HOH	0	-0.018	-0.039	23.997	0.007	0.007	0.000	0.000	0.000	0.000
330	A	555	HOH	0	-0.007	-0.003	11.175	0.039	0.039	0.000	0.000	0.000	0.000
331	A	556	HOH	0	-0.055	-0.044	9.922	-0.081	-0.081	0.000	0.000	0.000	0.000
332	A	559	HOH	0	-0.030	-0.030	15.970	0.032	0.032	0.000	0.000	0.000	0.000
333	A	560	HOH	0	-0.009	-0.025	17.916	0.036	0.036	0.000	0.000	0.000	0.000
334	A	561	HOH	0	-0.044	-0.036	18.476	-0.020	-0.020	0.000	0.000	0.000	0.000
335	A	563	HOH	0	-0.015	-0.024	22.753	0.003	0.003	0.000	0.000	0.000	0.000
336	A	569	HOH	0	0.007	-0.008	19.016	0.017	0.017	0.000	0.000	0.000	0.000
337	A	576	HOH	0	0.005	0.008	24.091	0.003	0.003	0.000	0.000	0.000	0.000
338	A	582	HOH	0	-0.017	-0.022	21.391	0.005	0.005	0.000	0.000	0.000	0.000
339	A	583	HOH	0	0.002	-0.009	12.056	-0.083	-0.083	0.000	0.000	0.000	0.000
340	A	585	HOH	0	-0.020	-0.031	14.460	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	586	HOH	0	0.005	-0.015	8.059	0.096	0.096	0.000	0.000	0.000	0.000
342	A	587	HOH	0	-0.007	-0.014	21.307	-0.019	-0.019	0.000	0.000	0.000	0.000
343	A	591	HOH	0	-0.021	-0.023	13.726	-0.032	-0.032	0.000	0.000	0.000	0.000
344	A	595	HOH	0	0.025	0.005	9.755	-0.018	-0.018	0.000	0.000	0.000	0.000
345	A	597	HOH	0	-0.003	-0.008	24.444	0.012	0.012	0.000	0.000	0.000	0.000
346	A	598	HOH	0	-0.012	-0.012	13.967	0.078	0.078	0.000	0.000	0.000	0.000
347	A	600	HOH	0	-0.005	-0.006	24.256	0.000	0.000	0.000	0.000	0.000	0.000
348	A	607	HOH	0	-0.026	-0.029	6.410	-0.082	-0.082	0.000	0.000	0.000	0.000
349	A	610	HOH	0	0.001	0.002	12.747	-0.087	-0.087	0.000	0.000	0.000	0.000
350	A	613	HOH	0	-0.014	-0.015	22.488	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	614	HOH	0	0.019	0.007	27.033	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	615	HOH	0	0.006	0.004	26.420	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	618	HOH	0	-0.011	-0.018	13.442	0.046	0.046	0.000	0.000	0.000	0.000
354	A	625	HOH	0	-0.011	-0.009	21.445	0.031	0.031	0.000	0.000	0.000	0.000
355	A	629	HOH	0	0.039	0.024	20.348	0.000	0.000	0.000	0.000	0.000	0.000
356	A	636	HOH	0	0.004	-0.007	19.734	0.012	0.012	0.000	0.000	0.000	0.000
357	A	648	HOH	0	0.025	0.030	15.071	0.049	0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #358(A:401:YU4 )