FMO DATABASE

FMODB ID: Z6Y2N

Calculation Name: 2JEO-A-Xray372

Preferred Name: Uridine-cytidine kinase 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2JEO

Chain ID: A

ChEMBL ID: CHEMBL5682

UniProt ID: Q9HA47

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, 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	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2665144.725732
FMO2-HF: Nuclear repulsion	2578656.466383
FMO2-HF: Total energy	-86488.259349
FMO2-MP2: Total energy	-86741.324908

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:21:MET)

Summations of interaction energy for fragment #1(A:21:MET)

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.
-3.104	-0.43	5.951	-2.964	-5.659	-0.008

Interaction energy analysis for fragmet #1(A:21:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.025

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].
3	A	23	PRO	0	-0.023	0.002	3.829	-0.254	1.683	-0.020	-0.834	-1.082	-0.001
4	A	24	PHE	0	0.043	0.003	3.050	-2.260	-1.142	0.033	-0.443	-0.708	-0.002
5	A	25	LEU	0	0.005	-0.028	4.597	1.328	1.481	-0.001	-0.011	-0.141	0.000
6	A	26	ILE	0	0.007	0.004	6.897	0.015	0.015	0.000	0.000	0.000	0.000
7	A	27	GLY	0	0.017	0.017	9.930	0.177	0.177	0.000	0.000	0.000	0.000
8	A	28	VAL	0	-0.003	-0.007	12.698	0.056	0.056	0.000	0.000	0.000	0.000
9	A	29	SER	0	0.021	0.009	16.168	0.063	0.063	0.000	0.000	0.000	0.000
10	A	30	GLY	0	0.025	0.010	19.150	0.007	0.007	0.000	0.000	0.000	0.000
11	A	31	GLY	0	0.055	0.010	22.814	0.007	0.007	0.000	0.000	0.000	0.000
12	A	32	THR	0	0.009	-0.008	25.612	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	33	ALA	0	-0.006	-0.012	27.101	0.014	0.014	0.000	0.000	0.000	0.000
14	A	34	SER	0	0.045	0.021	23.710	0.016	0.016	0.000	0.000	0.000	0.000
15	A	35	GLY	0	0.063	0.037	25.079	0.012	0.012	0.000	0.000	0.000	0.000
16	A	36	LYS	1	0.854	0.946	20.234	0.391	0.391	0.000	0.000	0.000	0.000
17	A	37	SER	0	0.027	0.011	20.252	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	38	THR	0	0.045	0.014	22.188	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	39	VAL	0	-0.013	0.001	18.870	0.010	0.010	0.000	0.000	0.000	0.000
20	A	40	CYS	0	-0.005	0.004	17.480	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	41	GLU	-1	-0.899	-0.953	18.887	-0.378	-0.378	0.000	0.000	0.000	0.000
22	A	42	LYS	1	0.834	0.920	21.751	0.285	0.285	0.000	0.000	0.000	0.000
23	A	43	ILE	0	-0.005	-0.010	15.261	0.016	0.016	0.000	0.000	0.000	0.000
24	A	44	MET	0	-0.030	-0.010	17.267	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	45	GLU	-1	-0.888	-0.936	19.015	-0.233	-0.233	0.000	0.000	0.000	0.000
26	A	46	LEU	0	-0.040	-0.025	20.293	0.025	0.025	0.000	0.000	0.000	0.000
27	A	47	LEU	0	-0.020	-0.010	14.198	0.009	0.009	0.000	0.000	0.000	0.000
28	A	48	GLY	0	0.041	0.038	18.580	0.019	0.019	0.000	0.000	0.000	0.000
29	A	49	GLN	0	0.044	0.010	16.194	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	50	ASN	0	-0.036	-0.024	19.661	0.005	0.005	0.000	0.000	0.000	0.000
31	A	51	GLU	-1	-0.956	-0.960	22.635	-0.172	-0.172	0.000	0.000	0.000	0.000
32	A	52	VAL	0	-0.015	0.007	20.424	0.026	0.026	0.000	0.000	0.000	0.000
33	A	53	GLU	-1	-0.896	-0.953	22.761	-0.168	-0.168	0.000	0.000	0.000	0.000
34	A	54	GLN	0	0.006	-0.012	18.920	-0.058	-0.058	0.000	0.000	0.000	0.000
35	A	55	ARG	1	0.918	0.949	19.241	0.090	0.090	0.000	0.000	0.000	0.000
36	A	56	GLN	0	-0.040	-0.017	19.307	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	57	ARG	1	0.864	0.955	17.005	0.375	0.375	0.000	0.000	0.000	0.000
38	A	58	LYS	1	0.987	0.997	12.638	0.198	0.198	0.000	0.000	0.000	0.000
39	A	59	VAL	0	0.004	0.010	12.055	-0.197	-0.197	0.000	0.000	0.000	0.000
40	A	60	VAL	0	0.052	0.020	13.068	0.130	0.130	0.000	0.000	0.000	0.000
41	A	61	ILE	0	-0.018	-0.004	13.955	-0.116	-0.116	0.000	0.000	0.000	0.000
42	A	62	LEU	0	-0.051	-0.023	14.112	0.072	0.072	0.000	0.000	0.000	0.000
43	A	63	SER	0	0.037	0.018	16.601	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	64	GLN	0	0.045	0.000	19.191	0.013	0.013	0.000	0.000	0.000	0.000
45	A	65	ASP	-1	-0.941	-0.968	20.067	-0.307	-0.307	0.000	0.000	0.000	0.000
46	A	66	ARG	1	0.885	0.939	20.307	0.369	0.369	0.000	0.000	0.000	0.000
47	A	67	PHE	0	-0.019	-0.018	18.028	0.023	0.023	0.000	0.000	0.000	0.000
48	A	68	TYR	0	-0.048	-0.004	23.009	0.008	0.008	0.000	0.000	0.000	0.000
49	A	69	LYS	1	0.884	0.957	26.438	0.194	0.194	0.000	0.000	0.000	0.000
50	A	70	VAL	0	-0.015	-0.004	28.372	0.001	0.001	0.000	0.000	0.000	0.000
51	A	71	LEU	0	-0.048	-0.012	31.431	0.005	0.005	0.000	0.000	0.000	0.000
52	A	72	THR	0	0.045	0.014	34.332	0.008	0.008	0.000	0.000	0.000	0.000
53	A	73	ALA	0	0.037	-0.002	37.146	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	74	GLU	-1	-0.905	-0.964	40.450	-0.093	-0.093	0.000	0.000	0.000	0.000
55	A	75	GLN	0	0.044	0.030	33.855	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	76	LYS	1	0.959	0.990	37.539	0.117	0.117	0.000	0.000	0.000	0.000
57	A	77	ALA	0	0.006	-0.003	38.934	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	78	LYS	1	0.952	0.981	39.460	0.109	0.109	0.000	0.000	0.000	0.000
59	A	79	ALA	0	0.000	0.006	37.182	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	80	LEU	0	-0.059	-0.021	38.964	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	81	LYS	1	0.923	0.971	41.897	0.091	0.091	0.000	0.000	0.000	0.000
62	A	82	GLY	0	0.045	0.028	39.978	0.001	0.001	0.000	0.000	0.000	0.000
63	A	83	GLN	0	-0.057	-0.037	40.008	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	84	TYR	0	0.000	-0.015	31.906	0.001	0.001	0.000	0.000	0.000	0.000
65	A	85	ASN	0	0.031	0.015	32.672	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	86	PHE	0	-0.004	-0.008	30.277	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	87	ASP	-1	-0.845	-0.935	28.352	-0.254	-0.254	0.000	0.000	0.000	0.000
68	A	88	HIS	0	0.037	0.037	28.219	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	89	PRO	0	0.070	0.029	24.204	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	90	ASP	-1	-0.908	-0.942	25.137	-0.195	-0.195	0.000	0.000	0.000	0.000
71	A	91	ALA	0	-0.081	-0.047	27.692	0.012	0.012	0.000	0.000	0.000	0.000
72	A	92	PHE	0	-0.015	-0.021	22.858	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	93	ASP	-1	-0.878	-0.956	23.623	-0.202	-0.202	0.000	0.000	0.000	0.000
74	A	94	ASN	0	-0.011	-0.028	20.364	-0.048	-0.048	0.000	0.000	0.000	0.000
75	A	95	ASP	-1	-0.825	-0.884	19.113	-0.212	-0.212	0.000	0.000	0.000	0.000
76	A	96	LEU	0	0.033	0.021	18.982	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	97	MET	0	-0.027	0.013	16.672	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	98	HIS	0	0.052	0.006	13.792	-0.087	-0.087	0.000	0.000	0.000	0.000
79	A	99	ARG	1	0.840	0.909	13.934	0.121	0.121	0.000	0.000	0.000	0.000
80	A	100	THR	0	-0.013	-0.011	14.677	0.015	0.015	0.000	0.000	0.000	0.000
81	A	101	LEU	0	0.027	0.001	10.737	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	102	LYS	1	0.932	0.975	10.159	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	103	ASN	0	-0.045	-0.022	10.399	0.119	0.119	0.000	0.000	0.000	0.000
84	A	104	ILE	0	0.014	0.009	9.041	0.030	0.030	0.000	0.000	0.000	0.000
85	A	105	VAL	0	0.010	0.005	4.976	-0.135	-0.135	0.000	0.000	0.000	0.000
86	A	106	GLU	-1	-0.950	-0.978	5.886	0.020	0.020	0.000	0.000	0.000	0.000
87	A	107	GLY	0	-0.002	0.009	8.218	0.187	0.187	0.000	0.000	0.000	0.000
88	A	108	LYS	1	0.877	0.941	9.176	0.127	0.127	0.000	0.000	0.000	0.000
89	A	109	THR	0	-0.006	-0.011	12.807	-0.099	-0.099	0.000	0.000	0.000	0.000
90	A	110	VAL	0	-0.041	-0.005	14.434	0.037	0.037	0.000	0.000	0.000	0.000
91	A	111	GLU	-1	-0.912	-0.951	17.173	-0.167	-0.167	0.000	0.000	0.000	0.000
92	A	112	VAL	0	-0.014	-0.011	18.009	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	113	PRO	0	0.050	0.030	21.199	0.026	0.026	0.000	0.000	0.000	0.000
94	A	114	THR	0	0.062	0.032	23.757	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	115	TYR	0	-0.007	0.002	26.459	0.022	0.022	0.000	0.000	0.000	0.000
96	A	116	ASP	-1	-0.845	-0.936	28.448	-0.161	-0.161	0.000	0.000	0.000	0.000
97	A	117	PHE	0	0.010	-0.019	27.418	0.012	0.012	0.000	0.000	0.000	0.000
98	A	118	VAL	0	-0.052	-0.012	32.687	0.006	0.006	0.000	0.000	0.000	0.000
99	A	119	THR	0	-0.014	-0.009	35.916	0.007	0.007	0.000	0.000	0.000	0.000
100	A	120	HIS	1	0.876	0.938	33.527	0.160	0.160	0.000	0.000	0.000	0.000
101	A	121	SER	0	-0.028	-0.005	33.015	0.006	0.006	0.000	0.000	0.000	0.000
102	A	122	ARG	1	0.905	0.953	25.692	0.197	0.197	0.000	0.000	0.000	0.000
103	A	123	LEU	0	-0.013	-0.018	29.891	0.012	0.012	0.000	0.000	0.000	0.000
104	A	124	PRO	0	-0.031	-0.014	30.343	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	125	GLU	-1	-0.899	-0.933	29.438	-0.121	-0.121	0.000	0.000	0.000	0.000
106	A	126	THR	0	-0.054	-0.019	24.106	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	127	THR	0	-0.061	-0.044	21.611	0.004	0.004	0.000	0.000	0.000	0.000
108	A	128	VAL	0	0.043	0.021	20.085	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	129	VAL	0	-0.011	-0.004	14.950	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	130	TYR	0	0.021	-0.003	16.305	0.022	0.022	0.000	0.000	0.000	0.000
111	A	131	PRO	0	-0.015	-0.010	11.366	-0.081	-0.081	0.000	0.000	0.000	0.000
112	A	132	ALA	0	0.027	0.027	11.064	0.093	0.093	0.000	0.000	0.000	0.000
113	A	133	ASP	-1	-0.909	-0.965	8.328	-0.824	-0.824	0.000	0.000	0.000	0.000
114	A	134	VAL	0	-0.019	-0.009	7.127	-0.814	-0.814	0.000	0.000	0.000	0.000
115	A	135	VAL	0	0.002	0.000	8.589	0.390	0.390	0.000	0.000	0.000	0.000
116	A	136	LEU	0	0.005	0.007	10.108	-0.162	-0.162	0.000	0.000	0.000	0.000
117	A	137	PHE	0	0.007	-0.009	12.433	0.160	0.160	0.000	0.000	0.000	0.000
118	A	138	GLU	-1	-0.794	-0.911	13.987	-0.461	-0.461	0.000	0.000	0.000	0.000
119	A	139	GLY	0	0.032	-0.006	17.377	0.047	0.047	0.000	0.000	0.000	0.000
120	A	140	ILE	0	-0.054	-0.026	20.025	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	141	LEU	0	0.013	0.004	21.198	0.004	0.004	0.000	0.000	0.000	0.000
122	A	142	VAL	0	-0.016	0.017	15.515	0.016	0.016	0.000	0.000	0.000	0.000
123	A	143	PHE	0	-0.008	0.005	13.744	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	144	TYR	0	0.000	0.005	17.246	0.024	0.024	0.000	0.000	0.000	0.000
125	A	145	SER	0	-0.004	-0.008	17.512	0.010	0.010	0.000	0.000	0.000	0.000
126	A	146	GLN	0	0.007	-0.017	14.426	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	147	GLU	-1	-0.907	-0.932	13.616	-0.342	-0.342	0.000	0.000	0.000	0.000
128	A	148	ILE	0	-0.001	-0.002	11.915	-0.066	-0.066	0.000	0.000	0.000	0.000
129	A	149	ARG	1	0.872	0.936	11.382	0.364	0.364	0.000	0.000	0.000	0.000
130	A	150	ASP	-1	-0.918	-0.974	9.562	-0.775	-0.775	0.000	0.000	0.000	0.000
131	A	151	MET	0	-0.080	-0.034	7.167	-0.158	-0.158	0.000	0.000	0.000	0.000
132	A	152	PHE	0	-0.076	-0.029	6.522	-0.388	-0.388	0.000	0.000	0.000	0.000
133	A	153	HIS	0	0.037	0.058	2.169	-0.448	-0.982	5.939	-1.676	-3.728	-0.005
134	A	154	LEU	0	0.020	0.010	6.498	0.355	0.355	0.000	0.000	0.000	0.000
135	A	155	ARG	1	0.872	0.943	9.906	1.009	1.009	0.000	0.000	0.000	0.000
136	A	156	LEU	0	0.026	0.016	13.087	0.121	0.121	0.000	0.000	0.000	0.000
137	A	157	PHE	0	0.040	0.007	16.081	0.024	0.024	0.000	0.000	0.000	0.000
138	A	158	VAL	0	-0.038	-0.007	19.576	0.022	0.022	0.000	0.000	0.000	0.000
139	A	159	ASP	-1	-0.931	-0.973	22.301	-0.278	-0.278	0.000	0.000	0.000	0.000
140	A	160	THR	0	-0.032	-0.051	25.476	0.011	0.011	0.000	0.000	0.000	0.000
141	A	161	ASP	-1	-0.826	-0.894	28.692	-0.212	-0.212	0.000	0.000	0.000	0.000
142	A	162	SER	0	-0.013	-0.046	32.036	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	163	ASP	-1	-0.842	-0.907	33.186	-0.172	-0.172	0.000	0.000	0.000	0.000
144	A	164	VAL	0	0.029	0.014	32.212	0.003	0.003	0.000	0.000	0.000	0.000
145	A	165	ARG	1	0.821	0.929	28.045	0.248	0.248	0.000	0.000	0.000	0.000
146	A	166	LEU	0	-0.001	0.003	32.128	0.000	0.000	0.000	0.000	0.000	0.000
147	A	167	SER	0	0.029	0.019	35.170	0.004	0.004	0.000	0.000	0.000	0.000
148	A	168	ARG	1	0.871	0.943	28.557	0.251	0.251	0.000	0.000	0.000	0.000
149	A	169	ARG	1	0.914	0.955	31.250	0.208	0.208	0.000	0.000	0.000	0.000
150	A	170	VAL	0	0.019	0.008	33.766	0.004	0.004	0.000	0.000	0.000	0.000
151	A	171	LEU	0	0.018	0.001	36.845	0.006	0.006	0.000	0.000	0.000	0.000
152	A	172	ARG	1	0.835	0.899	29.414	0.230	0.230	0.000	0.000	0.000	0.000
153	A	173	ASP	-1	-0.814	-0.901	34.447	-0.186	-0.186	0.000	0.000	0.000	0.000
154	A	174	VAL	0	0.026	0.023	36.886	0.006	0.006	0.000	0.000	0.000	0.000
155	A	175	ARG	1	0.900	0.960	37.243	0.152	0.152	0.000	0.000	0.000	0.000
156	A	176	ARG	1	0.933	0.955	36.722	0.135	0.135	0.000	0.000	0.000	0.000
157	A	177	GLY	0	0.031	0.024	40.486	0.002	0.002	0.000	0.000	0.000	0.000
158	A	178	ARG	1	0.793	0.895	35.045	0.154	0.154	0.000	0.000	0.000	0.000
159	A	179	ASP	-1	-0.788	-0.894	41.292	-0.102	-0.102	0.000	0.000	0.000	0.000
160	A	180	LEU	0	0.029	0.010	42.506	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	181	GLU	-1	-0.860	-0.926	42.959	-0.100	-0.100	0.000	0.000	0.000	0.000
162	A	182	GLN	0	-0.009	-0.010	41.895	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	183	ILE	0	-0.062	-0.019	37.612	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	184	LEU	0	0.010	0.003	39.035	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	185	THR	0	0.028	0.017	40.742	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	186	GLN	0	-0.017	0.000	35.418	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	187	TYR	0	0.026	-0.001	33.327	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	188	THR	0	-0.030	-0.014	36.806	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	189	THR	0	-0.051	-0.036	39.279	0.002	0.002	0.000	0.000	0.000	0.000
170	A	190	PHE	0	-0.013	-0.014	35.069	0.001	0.001	0.000	0.000	0.000	0.000
171	A	191	VAL	0	-0.048	-0.002	31.419	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	192	LYS	1	0.867	0.934	32.290	0.155	0.155	0.000	0.000	0.000	0.000
173	A	193	PRO	0	0.033	0.011	33.214	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	194	ALA	0	0.052	0.037	30.336	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	195	PHE	0	-0.009	-0.016	26.677	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	196	GLU	-1	-0.889	-0.961	28.463	-0.199	-0.199	0.000	0.000	0.000	0.000
177	A	197	GLU	-1	-0.944	-0.953	29.928	-0.185	-0.185	0.000	0.000	0.000	0.000
178	A	198	PHE	0	-0.007	-0.016	25.839	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	199	CYS	0	-0.056	-0.016	23.406	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	200	LEU	0	0.006	0.023	23.939	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	201	PRO	0	0.028	0.012	25.207	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	202	THR	0	-0.089	-0.075	20.165	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	203	LYS	1	0.959	0.978	20.196	0.260	0.260	0.000	0.000	0.000	0.000
184	A	204	LYS	1	0.901	0.961	20.614	0.288	0.288	0.000	0.000	0.000	0.000
185	A	205	TYR	0	-0.030	-0.016	16.130	0.016	0.016	0.000	0.000	0.000	0.000
186	A	206	ALA	0	-0.041	-0.007	15.916	-0.087	-0.087	0.000	0.000	0.000	0.000
187	A	207	ASP	-1	-0.811	-0.892	12.344	-0.998	-0.998	0.000	0.000	0.000	0.000
188	A	208	VAL	0	-0.011	-0.007	15.534	0.079	0.079	0.000	0.000	0.000	0.000
189	A	209	ILE	0	-0.024	-0.018	17.927	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	210	ILE	0	0.000	-0.006	18.071	0.027	0.027	0.000	0.000	0.000	0.000
191	A	211	PRO	0	0.004	0.014	22.186	0.008	0.008	0.000	0.000	0.000	0.000
192	A	212	ARG	1	0.993	0.982	25.861	0.242	0.242	0.000	0.000	0.000	0.000
193	A	213	GLY	0	0.024	0.000	24.774	0.008	0.008	0.000	0.000	0.000	0.000
194	A	214	VAL	0	0.015	-0.005	24.881	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	215	ASP	-1	-0.946	-0.969	25.927	-0.207	-0.207	0.000	0.000	0.000	0.000
196	A	216	ASN	0	-0.057	-0.014	24.165	0.019	0.019	0.000	0.000	0.000	0.000
197	A	217	MET	0	0.073	0.024	23.643	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	218	VAL	0	0.007	0.009	22.853	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	219	ALA	0	0.003	0.005	20.498	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	220	ILE	0	-0.002	-0.003	18.828	-0.049	-0.049	0.000	0.000	0.000	0.000
201	A	221	ASN	0	0.042	0.006	18.042	-0.056	-0.056	0.000	0.000	0.000	0.000
202	A	222	LEU	0	-0.015	0.020	16.236	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	223	ILE	0	-0.014	-0.012	13.144	-0.047	-0.047	0.000	0.000	0.000	0.000
204	A	224	VAL	0	0.005	-0.002	13.390	-0.091	-0.091	0.000	0.000	0.000	0.000
205	A	225	GLN	0	-0.016	-0.011	14.415	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	226	HIS	0	0.027	0.023	7.732	0.179	0.179	0.000	0.000	0.000	0.000
207	A	227	ILE	0	-0.031	-0.029	9.814	-0.087	-0.087	0.000	0.000	0.000	0.000
208	A	228	GLN	0	-0.029	-0.024	10.535	0.009	0.009	0.000	0.000	0.000	0.000
209	A	229	ASP	-1	-0.823	-0.898	10.351	-0.230	-0.230	0.000	0.000	0.000	0.000
210	A	230	ILE	0	-0.052	-0.022	5.594	0.087	0.087	0.000	0.000	0.000	0.000
211	A	231	LEU	0	-0.087	-0.054	7.874	0.241	0.241	0.000	0.000	0.000	0.000
212	A	232	ASN	0	-0.046	-0.017	10.511	0.103	0.103	0.000	0.000	0.000	0.000
213	A	233	GLY	0	-0.036	-0.002	8.949	0.106	0.106	0.000	0.000	0.000	0.000
214	A	234	ASP	-1	-0.946	-0.972	10.029	0.268	0.268	0.000	0.000	0.000	0.000
215	A	235	ILE	0	-0.104	-0.048	5.989	-0.052	-0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:MET)