FMO DATABASE

FMODB ID: 9Y9Z2

Calculation Name: 7JU7-A-Xray170

Preferred Name:

Target Type:

Ligand Name: masitinib

ligand 3-letter code: G65

PDB ID: 7JU7

Chain ID: A

ChEMBL ID:

UniProt ID:

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	359
LigandCharge	CYM=-1,G65=2
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4576642.583862
FMO2-HF: Nuclear repulsion	4449523.402379
FMO2-HF: Total energy	-127119.181483
FMO2-MP2: Total energy	-127475.982708

3D Structure

Snapshot

Ligand structure

G65

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.
-386.541	-366.190	99.630	-34.854	-85.126	0.209

Interactive mode: IFIE and PIEDA for fragment #359(A:401:G65 )

Summations of interaction energy for fragment #359(A:401:G65 )

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.
-386.541	-366.19	99.63	-34.854	-85.126	-0.209

Interaction energy analysis for fragmet #359(A:401:G65 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.790 / q_NPA : 1.949

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	0.018	0.009	33.641	0.270	0.270	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.066	-0.035	30.050	-0.226	-0.226	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.013	-0.006	24.901	-0.015	-0.015	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.912	0.949	22.372	18.602	18.602	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.931	0.974	16.904	22.491	22.491	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.031	0.005	19.810	-0.346	-0.346	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.037	0.017	17.298	-0.192	-0.192	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.037	-0.027	19.252	1.024	1.024	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	0.001	19.978	-0.668	-0.668	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.011	-0.023	17.881	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.028	19.843	-0.660	-0.660	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.921	0.952	22.431	19.954	19.954	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.031	0.024	16.210	-0.237	-0.237	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.823	-0.898	18.125	-26.205	-26.205	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.049	-0.010	19.155	-0.617	-0.617	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.052	-0.027	18.775	0.591	0.591	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.043	0.008	12.664	-0.784	-0.784	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.007	0.002	15.758	1.084	1.084	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.017	0.010	12.266	-2.845	-2.845	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.019	-0.017	10.033	2.099	2.099	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.031	0.009	6.862	-4.129	-4.129	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.019	0.012	5.866	3.802	3.802	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.003	0.006	2.666	-11.969	-10.888	0.287	-0.493	-0.875	-0.002
24	A	24	THR	0	0.005	-0.026	1.819	-10.736	-16.830	19.370	-4.644	-8.632	-0.052
25	A	25	THR	0	-0.006	0.015	1.783	-1.235	-3.104	9.971	-2.768	-5.335	-0.022
26	A	26	THR	0	0.017	0.006	4.191	4.711	5.001	0.002	-0.085	-0.208	0.000
27	A	27	LEU	0	-0.046	-0.018	5.689	-2.775	-2.775	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.035	-0.015	8.454	6.979	6.979	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	-0.002	10.595	-2.414	-2.414	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	0.000	13.290	1.626	1.626	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.030	-0.016	15.954	0.067	0.067	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.011	-0.012	19.491	1.054	1.054	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.823	-0.921	22.118	-22.864	-22.864	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.921	-0.952	24.182	-24.607	-24.607	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.029	-0.014	18.667	-0.804	-0.804	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.008	-0.007	15.360	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.030	0.012	14.106	-0.652	-0.652	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.000	-0.006	10.069	-0.121	-0.121	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.049	0.029	5.613	2.484	2.484	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.839	0.905	6.825	44.032	44.032	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.042	-0.023	2.689	-6.341	0.686	5.746	-2.662	-10.110	-0.009
42	A	42	VAL	0	0.003	0.003	3.562	-9.999	-8.972	0.007	-0.330	-0.704	-0.002
43	A	43	ILE	0	-0.045	-0.035	5.013	-4.224	-3.953	0.000	-0.008	-0.263	0.000
44	A	44	CYS	0	-0.077	-0.018	3.168	2.674	4.251	0.071	-0.312	-1.336	0.000
45	A	45	THR	0	0.000	-0.040	1.981	-22.482	-20.643	13.845	-6.419	-9.265	-0.035
46	A	46	SER	0	0.013	-0.004	2.142	2.095	1.045	5.225	2.840	-7.014	0.001
47	A	47	GLU	-1	-0.935	-0.969	3.156	-60.852	-61.600	0.344	1.582	-1.177	0.001
48	A	48	ASP	-1	-0.858	-0.915	5.853	-54.804	-54.804	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.062	-0.029	3.441	1.154	3.490	0.498	-0.604	-2.230	0.003
50	A	50	LEU	0	-0.014	-0.013	4.664	1.895	2.052	0.000	-0.005	-0.151	0.000
51	A	51	ASN	0	-0.027	-0.016	8.064	0.747	0.747	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.008	0.028	5.185	1.814	1.814	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.059	0.031	8.094	1.581	1.581	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.029	-0.040	3.510	-1.567	-1.177	0.004	-0.054	-0.339	0.000
55	A	55	GLU	-1	-0.953	-0.965	10.033	-29.978	-29.978	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.878	-0.952	13.124	-33.146	-33.146	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.092	-0.051	7.509	-0.337	-0.337	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.022	-0.018	10.397	-1.522	-1.522	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.017	0.020	12.470	0.903	0.903	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.885	0.951	10.567	38.964	38.964	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.890	0.964	5.061	59.388	59.388	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.024	0.003	11.021	3.091	3.091	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.030	0.018	12.420	-2.785	-2.785	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.020	0.007	11.563	-0.209	-0.209	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.069	-0.029	8.130	-0.850	-0.850	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.019	0.010	8.457	-4.978	-4.978	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.001	0.016	10.120	3.208	3.208	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.045	0.015	11.801	-2.262	-2.262	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.024	-0.015	14.066	0.161	0.161	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.078	0.036	16.896	-1.032	-1.032	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.012	0.012	20.198	1.565	1.565	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.031	-0.020	19.853	-1.973	-1.973	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.005	-0.002	21.301	0.827	0.827	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.036	-0.017	16.368	-1.848	-1.848	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.006	0.005	17.978	1.383	1.383	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.971	0.991	17.439	24.576	24.576	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.030	0.014	14.389	0.760	0.760	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.081	-0.054	17.504	0.540	0.540	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.010	-0.008	18.657	1.243	1.243	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.042	-0.027	14.892	-1.431	-1.431	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.004	0.003	16.956	1.093	1.093	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.009	0.009	11.728	-2.966	-2.966	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.048	-0.011	13.908	2.645	2.645	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.006	0.007	12.717	-0.807	-0.807	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.047	-0.027	7.301	-1.360	-1.360	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.016	0.016	8.269	-4.446	-4.446	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.013	-0.014	10.422	1.641	1.641	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.952	0.985	13.008	28.691	28.691	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.013	0.003	12.618	0.647	0.647	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.959	0.990	17.027	24.692	24.692	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.014	-0.015	18.345	-0.759	-0.759	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.895	-0.950	20.844	-24.038	-24.038	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.019	-0.010	23.547	1.374	1.374	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.009	-0.007	24.421	-0.902	-0.902	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.021	-0.020	22.340	1.284	1.284	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.012	0.000	25.731	0.543	0.543	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.912	0.956	24.767	24.050	24.050	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.014	0.021	24.276	-0.812	-0.812	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.026	0.000	22.888	1.011	1.011	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.968	0.978	25.975	18.709	18.709	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.055	-0.019	22.014	-0.561	-0.561	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.957	0.964	23.220	20.221	20.221	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.000	0.021	18.615	-0.888	-0.888	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.001	0.003	19.872	0.892	0.892	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.842	0.928	14.052	27.470	27.470	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.023	-0.013	16.148	1.239	1.239	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.044	0.004	18.970	-0.596	-0.596	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.012	-0.009	18.635	-0.285	-0.285	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.049	0.022	19.227	1.048	1.048	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.067	-0.024	20.230	0.764	0.764	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.034	-0.034	17.723	-1.083	-1.083	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.017	-0.013	11.908	0.190	0.190	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.007	0.012	15.609	0.030	0.030	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.025	0.019	9.046	-0.769	-0.769	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.000	0.004	12.493	1.103	1.103	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.036	0.040	8.297	-2.011	-2.011	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.036	-0.005	9.408	3.078	3.078	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.007	-0.014	6.109	-4.639	-4.639	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	-0.003	10.934	0.145	0.145	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.027	0.014	12.828	2.083	2.083	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.063	-0.028	14.286	3.061	3.061	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.023	-0.039	13.692	-1.408	-1.408	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.038	-0.007	11.168	1.438	1.438	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	0.007	12.659	1.482	1.482	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.030	-0.009	12.781	-1.205	-1.205	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.016	-0.008	7.290	1.001	1.001	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.014	0.013	14.073	-1.095	-1.095	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.014	0.017	10.382	-0.644	-0.644	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.045	0.019	13.850	1.114	1.114	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.036	0.013	12.962	-1.745	-1.745	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.738	0.848	13.956	26.129	26.129	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.037	0.026	16.588	-0.631	-0.631	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.057	0.008	15.049	-0.514	-0.514	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.013	-0.007	13.823	-1.317	-1.317	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.005	-0.003	10.726	-2.088	-2.088	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.023	-0.006	8.326	2.137	2.137	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.970	0.981	8.967	25.164	25.164	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.039	0.028	7.121	1.563	1.563	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.023	-0.025	6.035	-0.761	-0.761	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.003	0.000	2.330	0.283	1.426	1.549	-0.830	-1.862	0.004
141	A	141	LEU	0	0.058	0.032	2.504	-8.943	-7.002	1.714	-1.363	-2.292	-0.016
142	A	142	ASN	0	0.034	-0.002	2.586	-10.652	-6.725	1.775	-1.568	-4.134	-0.008
143	A	143	GLY	0	0.027	0.019	3.937	5.763	6.018	0.020	0.092	-0.367	0.001
144	A	144	SER	0	0.025	0.025	3.522	2.965	3.845	0.081	-0.295	-0.666	0.001
145	A	145	CYM	-1	-0.846	-0.903	2.518	-107.910	-106.364	5.052	-2.900	-3.699	-0.030
146	A	146	GLY	0	0.016	-0.015	5.129	4.342	4.486	0.000	-0.009	-0.135	0.000
147	A	147	SER	0	-0.063	-0.027	7.622	5.473	5.473	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.003	-0.015	9.281	-1.030	-1.030	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.022	-0.017	11.876	0.907	0.907	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.036	-0.035	13.629	0.551	0.551	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.046	0.019	17.416	0.659	0.659	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.047	-0.019	20.764	-0.276	-0.276	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.899	-0.946	23.866	-17.720	-17.720	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.005	0.002	27.390	0.212	0.212	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.913	-0.963	28.513	-18.487	-18.487	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.055	-0.023	25.646	-0.624	-0.624	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.018	0.016	20.332	0.033	0.033	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.025	-0.032	21.794	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.044	0.002	16.467	-0.453	-0.453	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.004	0.004	15.464	0.827	0.827	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.008	0.022	6.606	0.283	0.283	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.007	0.026	8.881	0.084	0.084	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.019	-0.012	1.797	-9.962	-19.467	19.564	-5.175	-4.883	0.031
164	A	164	HIS	0	-0.009	0.007	3.045	-8.834	-7.745	0.041	-0.302	-0.828	-0.001
165	A	165	MET	0	0.001	-0.010	2.035	-44.659	-40.288	10.489	-6.422	-8.438	-0.058
166	A	166	GLU	-1	-0.858	-0.927	2.787	-53.281	-49.214	2.587	-0.929	-5.725	-0.008
167	A	167	LEU	0	-0.038	-0.009	4.361	-1.686	-1.266	0.012	-0.058	-0.374	0.001
168	A	168	PRO	0	0.043	0.008	7.964	0.332	0.332	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.073	-0.043	10.155	0.333	0.333	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.036	0.029	6.801	1.995	1.995	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.058	-0.006	6.461	-0.288	-0.288	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.044	-0.020	3.052	-1.229	0.116	0.137	-0.424	-1.058	0.001
173	A	173	ALA	0	0.057	0.020	5.876	4.233	4.233	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.018	-0.010	6.166	-7.212	-7.212	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	-0.005	7.645	2.059	2.059	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.701	-0.831	10.099	-29.986	-29.986	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.027	-0.026	12.495	-1.983	-1.983	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.893	-0.926	14.702	-26.472	-26.472	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.008	-0.002	11.127	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.013	0.019	11.025	-1.880	-1.880	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.036	0.000	4.413	-0.423	-0.295	0.000	-0.007	-0.121	0.000
182	A	182	TYR	0	-0.055	-0.024	10.506	3.769	3.769	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.080	0.029	11.319	-1.712	-1.712	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.065	-0.016	11.892	-0.848	-0.848	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.010	-0.004	7.202	-0.372	-0.372	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.033	-0.022	6.168	1.204	1.204	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.724	-0.834	2.321	-56.304	-55.438	0.968	-0.637	-1.197	0.000
188	A	188	ARG	1	0.941	0.971	3.062	36.093	37.204	0.271	-0.069	-1.314	-0.010
189	A	189	GLN	0	0.036	0.029	3.959	-1.684	-1.347	0.000	0.006	-0.344	0.000
190	A	190	THR	0	-0.033	-0.018	6.128	4.143	4.143	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.001	-0.002	8.579	-1.593	-1.593	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.011	0.003	4.948	4.011	4.011	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.034	-0.002	9.646	-1.726	-1.726	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.021	-0.002	11.722	0.747	0.747	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.023	0.018	13.313	1.151	1.151	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.031	-0.021	16.675	-0.037	-0.037	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.794	-0.903	17.373	-25.517	-25.517	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.028	0.006	19.667	0.986	0.986	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.005	-0.004	21.036	-0.758	-0.758	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.005	19.533	0.556	0.556	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.001	-0.036	23.755	0.170	0.170	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.034	0.014	26.583	0.375	0.375	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.024	0.016	21.749	0.814	0.814	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.013	0.011	25.041	0.258	0.258	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.011	-0.008	26.849	0.435	0.435	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.030	0.019	27.345	0.400	0.400	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.034	-0.028	25.458	0.358	0.358	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	-0.002	27.925	0.285	0.285	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.001	-0.019	31.182	0.312	0.312	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.033	0.012	29.070	0.292	0.292	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	-0.007	30.748	0.235	0.235	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.006	0.007	32.086	0.360	0.360	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.032	0.010	33.435	0.366	0.366	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.058	-0.036	31.399	0.251	0.251	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.003	0.016	34.538	0.064	0.064	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.890	-0.933	32.355	-14.584	-14.584	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.934	0.931	35.751	12.513	12.513	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.068	-0.034	32.838	0.336	0.336	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.000	0.002	33.849	0.191	0.191	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.000	0.018	37.266	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.046	-0.027	39.663	0.360	0.360	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.990	0.998	42.663	11.054	11.054	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.038	-0.007	43.225	0.256	0.256	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.046	0.048	42.586	-0.168	-0.168	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.030	-0.012	38.866	0.179	0.179	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.012	0.003	42.282	-0.089	-0.089	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.077	0.030	36.291	-0.162	-0.162	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.021	0.000	38.243	-0.508	-0.508	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.851	-0.926	39.288	-12.706	-12.706	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.068	-0.041	32.106	-0.136	-0.136	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.057	0.012	34.105	-0.569	-0.569	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.009	0.008	34.704	-0.327	-0.327	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.017	-0.004	33.877	-0.209	-0.209	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.008	0.000	30.810	-0.327	-0.327	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.008	-0.003	30.400	-0.386	-0.386	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.905	0.976	30.920	14.153	14.153	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.024	-0.022	29.150	0.032	0.032	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.044	-0.020	23.206	-0.347	-0.347	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.005	0.014	25.413	-0.684	-0.684	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.895	-0.943	24.224	-20.034	-20.034	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.018	0.001	27.604	0.498	0.498	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.002	0.003	30.396	-0.311	-0.311	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.018	-0.005	31.919	0.499	0.499	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.007	-0.016	34.417	0.100	0.100	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.861	-0.928	32.573	-15.962	-15.962	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.028	0.012	28.342	0.268	0.268	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.040	-0.023	32.770	0.042	0.042	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.841	-0.921	35.946	-13.806	-13.806	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.043	-0.019	30.219	0.005	0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.067	-0.035	30.757	-0.105	-0.105	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.021	0.019	34.204	0.273	0.273	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.014	-0.017	35.306	0.305	0.305	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.034	0.019	31.077	0.157	0.157	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.051	-0.020	35.848	0.302	0.302	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.021	-0.022	38.505	0.298	0.298	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.030	-0.008	36.396	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.060	-0.053	36.789	0.202	0.202	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.009	0.020	40.012	0.229	0.229	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.023	0.001	38.669	0.205	0.205	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.039	0.027	39.576	-0.299	-0.299	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.081	0.041	35.617	-0.086	-0.086	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.014	-0.021	37.587	-0.135	-0.135	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.808	-0.862	39.713	-12.435	-12.435	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.083	0.051	34.310	-0.061	-0.061	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.077	-0.043	35.250	-0.324	-0.324	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.031	-0.012	36.332	-0.111	-0.111	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.009	-0.004	36.045	0.075	0.075	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.019	-0.001	29.869	-0.151	-0.151	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.929	0.967	33.507	13.180	13.180	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.912	-0.961	35.686	-13.040	-13.040	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.037	-0.018	31.745	-0.083	-0.083	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.042	-0.016	29.094	-0.225	-0.225	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.099	-0.039	32.347	-0.122	-0.122	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.031	-0.011	35.466	0.172	0.172	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.005	0.015	32.018	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.010	0.000	28.204	0.346	0.346	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.074	-0.041	33.374	0.251	0.251	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.019	0.009	33.437	0.268	0.268	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.885	0.961	33.767	13.414	13.414	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.007	-0.003	29.280	-0.223	-0.223	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.006	0.011	29.225	0.446	0.446	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.009	0.013	27.437	-0.543	-0.543	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.026	-0.008	26.575	-0.517	-0.517	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.059	-0.049	23.355	-0.344	-0.344	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.028	-0.002	25.384	0.595	0.595	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.044	-0.025	21.329	0.114	0.114	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.000	-0.006	25.177	0.207	0.207	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.837	-0.885	20.712	-21.161	-21.161	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.740	-0.837	19.898	-21.509	-21.509	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.845	-0.930	15.468	-26.578	-26.578	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.027	-0.023	19.797	-0.547	-0.547	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.014	0.027	22.264	0.692	0.692	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.071	0.008	24.710	0.235	0.235	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.004	0.016	25.445	0.334	0.334	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.754	-0.862	22.116	-20.823	-20.823	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.001	-0.004	25.470	0.135	0.135	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.011	0.004	28.222	0.314	0.314	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.868	0.953	22.011	20.174	20.174	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.049	-0.025	24.277	0.293	0.293	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.054	-0.012	28.754	0.292	0.292	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.019	-0.001	31.811	0.160	0.160	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.071	0.042	35.451	-0.131	-0.131	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.099	-0.033	37.508	0.236	0.236	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.906	-0.949	40.545	-12.638	-12.638	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.113	-0.117	41.531	-0.056	-0.056	0.000	0.000	0.000	0.000
306	A	504	HOH	0	-0.010	-0.027	17.153	-0.411	-0.411	0.000	0.000	0.000	0.000
307	A	508	HOH	0	-0.019	-0.025	38.589	0.092	0.092	0.000	0.000	0.000	0.000
308	A	514	HOH	0	-0.009	-0.021	12.130	-0.379	-0.379	0.000	0.000	0.000	0.000
309	A	515	HOH	0	-0.005	-0.026	25.010	0.137	0.137	0.000	0.000	0.000	0.000
310	A	519	HOH	0	-0.011	0.003	25.330	-0.212	-0.212	0.000	0.000	0.000	0.000
311	A	521	HOH	0	-0.031	-0.027	20.674	0.019	0.019	0.000	0.000	0.000	0.000
312	A	523	HOH	0	0.008	0.020	6.812	-0.734	-0.734	0.000	0.000	0.000	0.000
313	A	524	HOH	0	-0.020	-0.028	13.574	-0.647	-0.647	0.000	0.000	0.000	0.000
314	A	525	HOH	0	-0.027	-0.024	9.239	1.914	1.914	0.000	0.000	0.000	0.000
315	A	532	HOH	0	-0.035	-0.029	17.133	0.194	0.194	0.000	0.000	0.000	0.000
316	A	535	HOH	0	-0.014	-0.032	23.825	-0.269	-0.269	0.000	0.000	0.000	0.000
317	A	540	HOH	0	-0.027	-0.028	19.184	-0.222	-0.222	0.000	0.000	0.000	0.000
318	A	542	HOH	0	0.003	-0.017	40.076	-0.066	-0.066	0.000	0.000	0.000	0.000
319	A	546	HOH	0	-0.045	-0.030	23.759	0.168	0.168	0.000	0.000	0.000	0.000
320	A	555	HOH	0	-0.016	-0.019	10.379	-1.144	-1.144	0.000	0.000	0.000	0.000
321	A	558	HOH	0	-0.042	-0.025	20.088	-0.068	-0.068	0.000	0.000	0.000	0.000
322	A	561	HOH	0	-0.060	-0.047	23.302	0.112	0.112	0.000	0.000	0.000	0.000
323	A	568	HOH	0	-0.029	-0.020	13.072	-0.711	-0.711	0.000	0.000	0.000	0.000
324	A	571	HOH	0	-0.014	-0.013	14.500	0.230	0.230	0.000	0.000	0.000	0.000
325	A	573	HOH	0	-0.035	-0.019	19.132	0.384	0.384	0.000	0.000	0.000	0.000
326	A	577	HOH	0	-0.002	0.001	23.311	-0.146	-0.146	0.000	0.000	0.000	0.000
327	A	578	HOH	0	-0.023	-0.016	13.591	0.675	0.675	0.000	0.000	0.000	0.000
328	A	580	HOH	0	-0.020	-0.024	21.169	-0.042	-0.042	0.000	0.000	0.000	0.000
329	A	586	HOH	0	-0.003	0.001	19.941	-0.079	-0.079	0.000	0.000	0.000	0.000
330	A	587	HOH	0	0.000	-0.012	13.181	-0.451	-0.451	0.000	0.000	0.000	0.000
331	A	595	HOH	0	-0.030	-0.027	4.729	-1.733	-1.681	0.000	-0.002	-0.050	0.000
332	A	598	HOH	0	0.005	-0.010	6.904	0.843	0.843	0.000	0.000	0.000	0.000
333	A	599	HOH	0	-0.029	-0.012	23.630	0.044	0.044	0.000	0.000	0.000	0.000
334	A	602	HOH	0	-0.019	-0.012	18.979	-0.247	-0.247	0.000	0.000	0.000	0.000
335	A	604	HOH	0	-0.041	-0.031	21.839	-0.225	-0.225	0.000	0.000	0.000	0.000
336	A	605	HOH	0	0.003	0.006	24.142	-0.024	-0.024	0.000	0.000	0.000	0.000
337	A	606	HOH	0	-0.005	-0.004	23.046	0.023	0.023	0.000	0.000	0.000	0.000
338	A	608	HOH	0	0.033	0.020	17.595	-0.562	-0.562	0.000	0.000	0.000	0.000
339	A	609	HOH	0	-0.035	-0.023	7.179	1.054	1.054	0.000	0.000	0.000	0.000
340	A	611	HOH	0	0.042	0.037	13.052	-0.041	-0.041	0.000	0.000	0.000	0.000
341	A	613	HOH	0	0.008	0.004	19.239	0.430	0.430	0.000	0.000	0.000	0.000
342	A	617	HOH	0	-0.002	-0.001	10.436	-0.484	-0.484	0.000	0.000	0.000	0.000
343	A	620	HOH	0	0.044	0.030	17.766	-0.555	-0.555	0.000	0.000	0.000	0.000
344	A	624	HOH	0	0.009	0.004	8.796	0.674	0.674	0.000	0.000	0.000	0.000
345	A	634	HOH	0	0.029	0.016	27.243	0.220	0.220	0.000	0.000	0.000	0.000
346	A	635	HOH	0	0.017	0.013	26.840	0.081	0.081	0.000	0.000	0.000	0.000
347	A	636	HOH	0	0.051	0.021	22.669	-0.303	-0.303	0.000	0.000	0.000	0.000
348	A	639	HOH	0	0.042	0.015	12.151	-0.714	-0.714	0.000	0.000	0.000	0.000
349	A	640	HOH	0	0.003	0.008	22.265	0.054	0.054	0.000	0.000	0.000	0.000
350	A	648	HOH	0	0.000	-0.005	21.181	0.305	0.305	0.000	0.000	0.000	0.000
351	A	650	HOH	0	0.043	0.018	37.729	-0.028	-0.028	0.000	0.000	0.000	0.000
352	A	651	HOH	0	0.003	-0.003	15.528	-0.359	-0.359	0.000	0.000	0.000	0.000
353	A	654	HOH	0	-0.018	-0.009	16.893	-0.077	-0.077	0.000	0.000	0.000	0.000
354	A	655	HOH	0	0.007	0.005	22.513	0.246	0.246	0.000	0.000	0.000	0.000
355	A	656	HOH	0	0.035	0.013	26.740	0.081	0.081	0.000	0.000	0.000	0.000
356	A	665	HOH	0	0.048	0.020	20.083	0.308	0.308	0.000	0.000	0.000	0.000
357	A	666	HOH	0	-0.032	-0.033	17.652	-0.105	-0.105	0.000	0.000	0.000	0.000
358	A	696	HOH	0	0.027	0.019	21.823	-0.078	-0.078	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #359(A:401:G65 )