FMO DATABASE

FMODB ID: VRRK1

Calculation Name: 7DDC-A-Xray89

Preferred Name:

Target Type:

Ligand Name: tafenoquine

ligand 3-letter code: H3F

PDB ID: 7DDC

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-12-17

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	338
LigandCharge
Software	ABINIT-MP

Total energy (hartree)

FMO2-HF: Electronic energy	-4444221.347624
FMO2-HF: Nuclear repulsion	4319625.28415
FMO2-HF: Total energy	-124596.063473
FMO2-MP2: Total energy	-124946.519225

3D Structure

Snapshot

Ligand structure

H3F

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.
-193.967	-175.478	45.614	-18.581	-45.520	0.149

Interactive mode: IFIE and PIEDA for fragment #338(A:401:H3F)

Summations of interaction energy for fragment #338(A:401:H3F)

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.
-193.967	-175.478	45.614	-18.581	-45.52	-0.149

Interaction energy analysis for fragmet #338(A:401:H3F)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.945

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	-0.009	-0.016	37.536	0.074	0.074	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.050	-0.027	33.810	-0.022	-0.022	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.002	-0.002	29.622	0.020	0.020	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.936	0.974	25.587	9.115	9.115	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.856	0.917	21.510	11.361	11.361	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.049	-0.017	23.548	-0.172	-0.172	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.040	0.033	19.785	-0.106	-0.106	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.041	-0.036	21.524	0.514	0.514	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.009	-0.004	21.577	-0.307	-0.307	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.023	-0.020	18.427	0.039	0.039	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.031	19.889	-0.391	-0.391	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.908	0.941	21.815	10.140	10.140	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.028	0.020	16.218	-0.157	-0.157	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.798	-0.868	17.163	-13.202	-13.202	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.055	-0.018	17.684	-0.442	-0.442	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.027	-0.006	17.172	0.364	0.364	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.059	0.018	11.230	-0.570	-0.570	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.003	0.002	11.834	0.785	0.785	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.031	0.015	8.915	-2.065	-2.065	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.005	-0.005	7.549	1.849	1.849	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.003	-0.015	6.792	-3.210	-3.210	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.045	-0.015	6.161	4.454	4.454	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.007	0.002	6.031	-5.591	-5.591	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.002	-0.008	6.181	0.613	0.613	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.012	0.023	1.946	-15.929	-15.396	6.262	-2.502	-4.293	-0.022
26	A	25	THR	0	0.008	0.010	4.059	5.075	5.399	0.000	-0.066	-0.258	0.000
27	A	27	LEU	0	-0.063	-0.030	2.303	-7.929	-6.849	2.742	-1.193	-2.629	-0.010
28	A	28	ASN	0	-0.042	-0.026	4.500	5.405	5.528	0.000	-0.028	-0.095	0.000
29	A	29	GLY	0	0.014	-0.001	7.290	-2.180	-2.180	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.007	-0.002	10.042	1.211	1.211	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.018	-0.020	13.434	-0.157	-0.157	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.006	0.003	16.484	0.736	0.736	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.771	-0.873	19.573	-12.432	-12.432	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.850	-0.895	21.256	-13.241	-13.241	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.010	0.009	16.562	-0.430	-0.430	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.008	-0.007	11.949	0.174	0.174	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.034	-0.024	12.822	-0.887	-0.887	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.011	-0.011	7.469	0.369	0.369	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.062	0.037	5.180	1.338	1.338	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.814	0.881	6.471	23.419	23.419	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.036	-0.040	2.319	-26.716	-22.342	4.262	-2.726	-5.910	-0.019
42	A	42	VAL	0	0.013	0.003	2.080	-33.482	-33.108	4.731	-2.460	-2.644	-0.034
43	A	43	ILE	0	-0.051	-0.033	3.824	0.411	0.610	0.000	-0.010	-0.188	0.000
44	A	44	CYS	0	-0.051	-0.010	2.627	12.226	13.045	0.134	-0.264	-0.688	0.000
45	A	45	THR	0	-0.013	-0.032	1.992	-33.043	-33.098	6.881	-3.613	-3.213	-0.050
46	A	46	SER	0	0.017	-0.039	2.161	-7.187	-6.286	6.578	-3.097	-4.383	-0.004
47	A	47	GLU	-1	-0.885	-0.930	2.927	-29.705	-32.830	0.102	3.813	-0.791	-0.003
48	A	48	ASP	-1	-0.846	-0.898	5.095	-35.827	-35.827	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.011	0.008	2.045	-1.014	-0.373	2.789	-0.710	-2.719	-0.002
50	A	50	LEU	0	-0.014	0.023	4.699	2.880	2.978	-0.001	-0.011	-0.087	0.000
51	A	51	ASN	0	-0.049	-0.048	7.730	2.461	2.461	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.006	0.024	7.438	1.892	1.892	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.029	-0.014	9.585	1.260	1.260	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.021	-0.048	6.163	-2.383	-2.383	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.886	-0.939	10.897	-19.326	-19.326	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.826	-0.910	13.730	-18.408	-18.408	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.082	-0.057	7.399	0.428	0.428	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.008	-0.009	10.962	-0.558	-0.558	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.020	-0.006	12.123	0.693	0.693	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.904	0.956	11.091	24.469	24.469	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.845	0.967	7.336	35.411	35.411	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.004	-0.023	13.297	1.669	1.669	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.033	0.005	14.654	-1.883	-1.883	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.035	0.018	15.374	-0.777	-0.777	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.026	-0.002	11.583	0.279	0.279	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.005	0.001	8.985	-2.602	-2.602	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.009	0.017	11.517	2.054	2.054	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.040	0.015	11.308	-1.972	-1.972	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.032	-0.019	12.976	2.298	2.298	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.068	0.033	14.006	-0.883	-0.883	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.012	16.486	0.871	0.871	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.032	-0.021	16.795	-0.720	-0.720	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.011	-0.003	19.131	0.447	0.447	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.032	-0.012	17.182	-0.377	-0.377	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.010	0.012	16.651	0.754	0.754	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.899	0.947	17.632	11.916	11.916	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.019	0.014	14.541	0.352	0.352	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.059	-0.050	17.979	0.400	0.400	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.001	-0.001	18.820	0.737	0.737	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.850	0.929	13.777	19.151	19.151	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.013	0.010	15.156	0.912	0.912	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.008	0.029	12.297	-2.342	-2.342	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.025	0.021	14.347	1.286	1.286	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.037	-0.019	14.976	-0.347	-0.347	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.004	0.002	10.639	-0.825	-0.825	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.012	0.007	9.982	-3.124	-3.124	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.033	-0.020	8.841	1.290	1.290	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.871	0.933	11.409	16.641	16.641	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.017	-0.021	11.082	0.380	0.380	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.854	0.929	15.152	13.616	13.616	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.022	-0.002	16.966	-0.417	-0.417	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.890	-0.936	19.709	-12.533	-12.533	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.020	-0.006	22.072	0.798	0.798	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.017	-0.006	21.909	-0.598	-0.598	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.024	-0.029	19.417	0.816	0.816	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.008	0.010	22.361	0.314	0.314	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.906	0.949	21.996	12.601	12.601	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.019	0.005	22.256	-0.403	-0.403	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.061	-0.019	21.740	0.519	0.519	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.874	0.925	24.631	9.223	9.223	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.075	-0.066	21.400	-0.255	-0.255	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.918	0.956	23.267	10.544	10.544	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.006	0.002	18.182	-0.366	-0.366	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.006	0.000	21.020	0.512	0.512	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.814	0.894	18.457	14.157	14.157	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.015	0.002	19.273	0.542	0.542	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.052	0.018	22.676	-0.624	-0.624	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.021	-0.009	22.759	-0.160	-0.160	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.075	0.030	22.999	0.457	0.457	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.010	0.024	23.623	0.055	0.055	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.028	-0.031	21.370	-0.496	-0.496	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.027	-0.012	14.765	0.040	0.040	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.029	0.019	18.087	0.175	0.175	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.019	0.011	11.234	-0.394	-0.394	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.006	13.821	0.685	0.685	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.040	0.038	9.792	-1.167	-1.167	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.042	-0.007	8.862	1.556	1.556	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.032	0.017	4.311	-2.068	-1.868	-0.001	-0.011	-0.188	0.000
119	A	119	ASN	0	-0.047	-0.029	5.237	-0.731	-0.731	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.031	0.008	8.222	1.010	1.010	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.034	-0.005	10.943	1.618	1.618	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.026	-0.036	11.786	-0.538	-0.538	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.051	-0.012	10.628	0.730	0.730	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.030	0.010	13.120	0.773	0.773	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.030	-0.014	13.971	-0.699	-0.699	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.006	0.006	10.591	0.464	0.464	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.033	0.006	16.902	-0.735	-0.735	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.053	-0.011	16.266	-0.232	-0.232	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.055	0.021	18.490	0.303	0.303	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.018	16.810	-0.794	-0.794	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.724	0.829	18.108	12.840	12.840	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.036	0.026	20.640	-0.345	-0.345	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.027	0.019	18.743	-0.222	-0.222	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.042	0.006	18.792	-0.651	-0.651	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.014	-0.005	14.958	-0.933	-0.933	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.010	-0.004	12.710	0.853	0.853	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.879	0.934	12.792	12.652	12.652	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.039	0.034	10.770	0.661	0.661	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.022	-0.013	8.878	0.545	0.545	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.001	-0.015	2.874	-1.331	-0.742	0.076	-0.124	-0.541	0.000
141	A	141	LEU	0	0.002	0.017	2.070	-3.585	-1.245	4.374	-1.067	-5.647	0.001
142	A	142	ASN	0	-0.005	-0.017	3.076	-4.920	-2.326	2.438	-1.460	-3.572	-0.006
143	A	143	GLY	0	0.050	0.032	2.501	-1.637	0.799	0.559	-1.082	-1.913	0.010
144	A	144	SER	0	0.039	0.029	2.954	-1.012	-0.190	0.077	-0.250	-0.649	-0.001
145	A	145	CYS	0	-0.062	-0.006	2.321	-1.785	-0.318	2.718	-1.002	-3.183	-0.001
146	A	146	GLY	0	0.087	0.040	4.320	-0.832	-0.573	0.001	-0.052	-0.208	0.000
147	A	147	SER	0	-0.048	-0.020	6.654	2.564	2.564	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.010	-0.017	9.395	-0.295	-0.295	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.010	-0.018	12.737	0.574	0.574	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.036	-0.037	15.628	0.043	0.043	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.055	0.022	19.237	0.410	0.410	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.058	-0.028	22.747	-0.226	-0.226	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.873	-0.939	25.456	-9.373	-9.373	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.028	0.015	28.978	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.817	-0.899	29.873	-9.334	-9.334	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.064	-0.021	25.724	-0.235	-0.235	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	0.001	20.390	0.066	0.066	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.004	0.014	22.743	0.012	0.012	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.076	0.032	16.918	-0.109	-0.109	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.033	0.004	18.077	0.049	0.049	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.029	0.034	11.185	-0.450	-0.450	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.027	0.038	8.920	-0.487	-0.487	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.040	0.031	5.072	-2.023	-2.023	0.000	0.000	0.000	0.000
164	A	163	HIS	0	-0.001	-0.014	6.301	-4.806	-4.806	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.038	-0.023	5.552	-4.832	-4.832	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.843	-0.911	5.005	-22.308	-22.003	-0.001	-0.012	-0.291	0.000
167	A	167	LEU	0	-0.015	-0.005	7.640	-1.369	-1.369	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.012	-0.004	9.038	0.159	0.159	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.022	-0.013	10.031	0.122	0.122	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.024	0.014	8.100	0.862	0.862	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.043	-0.010	8.938	0.008	0.008	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.045	-0.032	6.848	-0.962	-0.962	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.047	0.018	10.200	1.590	1.590	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.003	-0.014	10.174	-2.360	-2.360	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.029	-0.006	11.605	0.578	0.578	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.716	-0.839	13.793	-16.033	-16.033	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.011	-0.016	13.743	-1.234	-1.234	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.858	-0.891	15.920	-14.749	-14.749	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.003	0.010	13.893	-0.174	-0.174	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.012	-0.012	14.696	-0.728	-0.728	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.031	-0.005	9.923	-0.148	-0.148	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.049	-0.004	15.606	1.606	1.606	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.042	0.003	16.751	-0.753	-0.753	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.084	-0.037	17.745	-0.313	-0.313	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.012	0.009	12.559	0.021	0.021	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.002	-0.007	11.157	0.426	0.426	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.691	-0.773	7.210	-31.053	-31.053	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.935	0.970	6.901	19.550	19.550	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.010	-0.009	2.646	-3.824	-2.633	0.893	-0.654	-1.430	-0.008
190	A	190	THR	0	0.002	-0.001	5.952	1.786	1.786	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.012	-0.004	9.505	-0.609	-0.609	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.010	0.002	9.170	1.936	1.936	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.002	-0.005	12.895	-0.219	-0.219	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.000	0.006	16.066	-0.108	-0.108	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.018	0.010	17.930	0.456	0.456	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.019	0.001	21.391	-0.298	-0.298	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.832	-0.903	19.799	-12.775	-12.775	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.030	0.024	22.541	0.102	0.102	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.017	-0.009	24.705	-0.380	-0.380	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.040	-0.011	23.323	0.262	0.262	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.018	-0.029	27.801	0.080	0.080	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.009	30.305	0.214	0.214	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.008	0.006	25.671	0.417	0.417	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.028	0.007	28.933	0.124	0.124	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.007	0.003	30.926	0.176	0.176	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.024	0.021	31.282	0.211	0.211	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.001	0.001	29.238	0.198	0.198	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.010	0.003	32.208	0.137	0.137	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.001	-0.028	35.249	0.150	0.150	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.031	0.021	33.174	0.165	0.165	0.000	0.000	0.000	0.000
211	A	210	ALA	0	-0.006	-0.010	34.571	0.136	0.136	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.016	-0.001	36.093	0.164	0.164	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.030	-0.007	37.116	0.168	0.168	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.060	-0.033	35.357	0.124	0.124	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.023	-0.010	38.702	0.051	0.051	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.847	-0.912	36.202	-7.189	-7.189	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.966	0.956	39.498	6.280	6.280	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.075	-0.034	35.846	0.153	0.153	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.018	0.002	37.559	0.078	0.078	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.039	-0.006	40.560	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.011	-0.016	43.113	0.191	0.191	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.893	0.944	45.787	5.610	5.610	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.048	-0.021	46.223	0.167	0.167	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.052	0.001	46.415	-0.094	-0.094	0.000	0.000	0.000	0.000
225	A	224	THR	0	-0.047	-0.019	42.544	0.009	0.009	0.000	0.000	0.000	0.000
226	A	225	THR	0	0.013	-0.029	45.907	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.076	0.023	39.661	-0.060	-0.060	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.012	-0.004	41.635	-0.260	-0.260	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.761	-0.854	42.673	-6.575	-6.575	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.027	-0.015	35.648	-0.067	-0.067	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.038	-0.002	37.919	-0.217	-0.217	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.039	-0.004	37.881	-0.170	-0.170	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.016	-0.009	37.427	-0.105	-0.105	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.020	0.011	34.522	-0.144	-0.144	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.044	0.021	33.575	-0.249	-0.249	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.886	0.959	33.387	7.481	7.481	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.036	-0.028	31.976	0.042	0.042	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.045	-0.017	25.550	-0.208	-0.208	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.030	0.015	28.489	-0.350	-0.350	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.837	-0.905	27.684	-10.214	-10.214	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.033	0.006	31.286	0.224	0.224	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.010	0.004	34.244	-0.156	-0.156	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.028	-0.002	35.173	0.211	0.211	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.006	-0.024	37.677	0.051	0.051	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.840	-0.917	36.331	-7.973	-7.973	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.011	-0.008	31.359	0.149	0.149	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.009	-0.014	35.967	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.847	-0.902	39.356	-7.103	-7.103	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.053	-0.022	32.813	0.061	0.061	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.035	-0.015	34.723	-0.047	-0.047	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.041	0.035	37.850	0.124	0.124	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.033	-0.035	38.816	0.157	0.157	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.047	0.036	34.865	0.072	0.072	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.049	-0.022	39.590	0.159	0.159	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.031	-0.023	42.619	0.141	0.141	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.033	-0.008	39.994	0.046	0.046	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.024	-0.032	40.643	0.093	0.093	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.018	0.003	43.819	0.111	0.111	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.046	-0.011	42.621	0.108	0.108	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.068	0.061	43.581	-0.175	-0.175	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.070	0.027	39.671	-0.038	-0.038	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.023	-0.016	41.563	-0.135	-0.135	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.737	-0.831	43.710	-6.238	-6.238	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.001	0.026	38.353	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.081	-0.047	39.057	-0.172	-0.172	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.005	0.004	39.960	-0.088	-0.088	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.020	0.010	39.993	0.067	0.067	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.004	0.003	33.396	-0.054	-0.054	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.823	0.913	36.856	6.616	6.616	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.869	-0.921	38.785	-6.539	-6.539	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.008	0.000	35.177	-0.020	-0.020	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.056	-0.019	32.265	-0.102	-0.102	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.088	-0.043	35.409	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.010	-0.009	38.425	0.043	0.043	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.023	34.631	0.028	0.028	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.003	-0.007	31.226	0.165	0.165	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.083	-0.046	35.708	0.197	0.197	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.011	0.010	34.562	0.118	0.118	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.913	0.982	35.626	6.807	6.807	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.002	-0.017	31.474	-0.101	-0.101	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.006	0.006	32.273	0.199	0.199	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.002	0.004	31.476	-0.247	-0.247	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.020	0.000	30.426	-0.197	-0.197	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.022	-0.003	27.375	-0.239	-0.239	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.041	0.006	28.068	0.280	0.280	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.038	-0.008	23.910	0.081	0.081	0.000	0.000	0.000	0.000
287	A	286	LEU	0	-0.002	-0.002	27.905	0.060	0.060	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.825	-0.895	24.129	-10.809	-10.809	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.774	-0.843	23.836	-10.773	-10.773	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.758	-0.860	19.587	-12.853	-12.853	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.028	-0.005	24.052	-0.184	-0.184	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.031	0.012	26.080	0.288	0.288	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.050	-0.002	28.657	0.098	0.098	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.030	0.015	29.551	0.147	0.147	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.741	-0.811	26.179	-10.319	-10.319	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.030	-0.014	29.157	0.072	0.072	0.000	0.000	0.000	0.000
297	A	296	VAL	0	0.023	0.007	32.092	0.144	0.144	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.896	0.945	26.446	9.825	9.825	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.044	-0.026	28.875	0.170	0.170	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.110	-0.054	32.307	0.113	0.113	0.000	0.000	0.000	0.000
301	A	301	SER	-1	-0.915	-0.942	35.673	-7.354	-7.354	0.000	0.000	0.000	0.000
302	A	503	HOH	0	-0.001	-0.011	27.850	0.076	0.076	0.000	0.000	0.000	0.000
303	A	504	HOH	0	-0.062	-0.047	21.121	0.154	0.154	0.000	0.000	0.000	0.000
304	A	505	HOH	0	-0.015	-0.022	19.537	-0.087	-0.087	0.000	0.000	0.000	0.000
305	A	506	HOH	0	0.000	-0.028	17.563	-0.043	-0.043	0.000	0.000	0.000	0.000
306	A	510	HOH	0	-0.029	-0.037	47.892	-0.044	-0.044	0.000	0.000	0.000	0.000
307	A	512	HOH	0	-0.005	-0.002	20.508	-0.234	-0.234	0.000	0.000	0.000	0.000
308	A	513	HOH	0	-0.021	-0.016	26.575	-0.083	-0.083	0.000	0.000	0.000	0.000
309	A	514	HOH	0	0.031	0.022	24.694	0.151	0.151	0.000	0.000	0.000	0.000
310	A	517	HOH	0	-0.027	-0.023	24.987	0.019	0.019	0.000	0.000	0.000	0.000
311	A	518	HOH	0	-0.006	-0.028	12.014	-0.243	-0.243	0.000	0.000	0.000	0.000
312	A	519	HOH	0	-0.032	-0.034	23.040	-0.155	-0.155	0.000	0.000	0.000	0.000
313	A	520	HOH	0	-0.040	-0.046	7.225	-2.117	-2.117	0.000	0.000	0.000	0.000
314	A	521	HOH	0	0.006	0.000	17.192	-0.236	-0.236	0.000	0.000	0.000	0.000
315	A	522	HOH	0	-0.021	-0.043	28.140	-0.123	-0.123	0.000	0.000	0.000	0.000
316	A	523	HOH	0	-0.029	-0.033	18.580	-0.294	-0.294	0.000	0.000	0.000	0.000
317	A	524	HOH	0	-0.065	-0.053	26.891	0.065	0.065	0.000	0.000	0.000	0.000
318	A	526	HOH	0	-0.022	-0.015	23.583	0.006	0.006	0.000	0.000	0.000	0.000
319	A	528	HOH	0	-0.020	-0.012	48.779	0.026	0.026	0.000	0.000	0.000	0.000
320	A	529	HOH	0	-0.008	-0.036	11.595	0.507	0.507	0.000	0.000	0.000	0.000
321	A	530	HOH	0	-0.029	-0.024	18.650	0.241	0.241	0.000	0.000	0.000	0.000
322	A	531	HOH	0	0.034	0.017	10.425	0.208	0.208	0.000	0.000	0.000	0.000
323	A	532	HOH	0	-0.023	-0.029	14.976	-0.478	-0.478	0.000	0.000	0.000	0.000
324	A	534	HOH	0	-0.003	-0.011	20.258	0.314	0.314	0.000	0.000	0.000	0.000
325	A	535	HOH	0	0.038	0.020	15.827	-0.210	-0.210	0.000	0.000	0.000	0.000
326	A	536	HOH	0	-0.047	-0.046	24.235	-0.045	-0.045	0.000	0.000	0.000	0.000
327	A	537	HOH	0	-0.032	-0.031	41.637	0.060	0.060	0.000	0.000	0.000	0.000
328	A	538	HOH	0	-0.021	-0.022	14.181	0.142	0.142	0.000	0.000	0.000	0.000
329	A	541	HOH	0	0.001	-0.005	12.236	-0.240	-0.240	0.000	0.000	0.000	0.000
330	A	543	HOH	0	0.028	0.017	21.366	-0.259	-0.259	0.000	0.000	0.000	0.000
331	A	545	HOH	0	-0.008	-0.012	21.554	0.061	0.061	0.000	0.000	0.000	0.000
332	A	546	HOH	0	-0.003	-0.008	21.056	-0.275	-0.275	0.000	0.000	0.000	0.000
333	A	548	HOH	0	0.006	0.001	25.912	0.149	0.149	0.000	0.000	0.000	0.000
334	A	550	HOH	0	-0.025	-0.024	24.292	0.002	0.002	0.000	0.000	0.000	0.000
335	A	551	HOH	0	-0.004	-0.021	39.869	0.040	0.040	0.000	0.000	0.000	0.000
336	A	553	HOH	0	-0.015	-0.025	29.786	0.067	0.067	0.000	0.000	0.000	0.000
337	A	554	HOH	0	-0.003	-0.009	25.136	0.108	0.108	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #338(A:401:H3F)