FMO DATABASE

FMODB ID: R9518

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	OptHSide
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	-2667828.525606
FMO2-HF: Nuclear repulsion	2581339.043735
FMO2-HF: Total energy	-86489.481871
FMO2-MP2: Total energy	-86742.594856

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.
-6.782	-1.027	1.929	-2.633	-5.05	-0.006

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 : 0.017 / q_NPA : 0.011

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	-0.037	-0.010	3.829	-0.697	2.037	-0.021	-1.285	-1.429	0.003
4	A	24	PHE	0	0.042	0.004	2.953	-1.807	-0.731	0.038	-0.350	-0.764	-0.001
5	A	25	LEU	0	-0.001	-0.016	4.528	1.290	1.462	-0.001	-0.013	-0.158	0.000
6	A	26	ILE	0	0.011	0.004	6.847	0.118	0.118	0.000	0.000	0.000	0.000
7	A	27	GLY	0	0.017	0.019	9.775	0.142	0.142	0.000	0.000	0.000	0.000
8	A	28	VAL	0	-0.002	-0.009	12.572	0.056	0.056	0.000	0.000	0.000	0.000
9	A	29	SER	0	0.013	-0.009	16.018	0.052	0.052	0.000	0.000	0.000	0.000
10	A	30	GLY	0	0.029	0.018	19.010	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	31	GLY	0	0.051	0.010	22.656	0.006	0.006	0.000	0.000	0.000	0.000
12	A	32	THR	0	0.012	-0.006	25.485	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	33	ALA	0	0.002	-0.009	27.000	0.013	0.013	0.000	0.000	0.000	0.000
14	A	34	SER	0	0.035	0.016	23.562	0.008	0.008	0.000	0.000	0.000	0.000
15	A	35	GLY	0	0.058	0.030	24.916	0.010	0.010	0.000	0.000	0.000	0.000
16	A	36	LYS	1	0.841	0.928	20.126	0.335	0.335	0.000	0.000	0.000	0.000
17	A	37	SER	0	0.048	0.025	20.124	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	38	THR	0	0.006	-0.009	22.092	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	39	VAL	0	0.002	0.006	18.573	0.001	0.001	0.000	0.000	0.000	0.000
20	A	40	CYS	0	-0.012	-0.001	17.395	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	41	GLU	-1	-0.897	-0.954	18.771	-0.438	-0.438	0.000	0.000	0.000	0.000
22	A	42	LYS	1	0.767	0.871	21.665	0.324	0.324	0.000	0.000	0.000	0.000
23	A	43	ILE	0	0.007	-0.010	15.318	0.005	0.005	0.000	0.000	0.000	0.000
24	A	44	MET	0	-0.003	0.003	17.343	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	45	GLU	-1	-0.842	-0.896	19.105	-0.307	-0.307	0.000	0.000	0.000	0.000
26	A	46	LEU	0	-0.034	-0.020	20.324	0.020	0.020	0.000	0.000	0.000	0.000
27	A	47	LEU	0	-0.017	-0.008	14.378	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	48	GLY	0	0.045	0.037	18.721	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	49	GLN	0	0.033	-0.003	16.393	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	50	ASN	0	-0.037	-0.022	19.812	0.008	0.008	0.000	0.000	0.000	0.000
31	A	51	GLU	-1	-0.955	-0.958	22.760	-0.256	-0.256	0.000	0.000	0.000	0.000
32	A	52	VAL	0	-0.014	0.005	20.598	0.020	0.020	0.000	0.000	0.000	0.000
33	A	53	GLU	-1	-0.802	-0.896	22.845	-0.248	-0.248	0.000	0.000	0.000	0.000
34	A	54	GLN	0	0.036	0.002	19.345	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	55	ARG	1	0.848	0.906	19.273	0.179	0.179	0.000	0.000	0.000	0.000
36	A	56	GLN	0	-0.074	-0.033	19.066	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	57	ARG	1	0.826	0.943	16.987	0.431	0.431	0.000	0.000	0.000	0.000
38	A	58	LYS	1	0.943	0.970	12.226	0.845	0.845	0.000	0.000	0.000	0.000
39	A	59	VAL	0	0.000	0.009	12.196	-0.243	-0.243	0.000	0.000	0.000	0.000
40	A	60	VAL	0	0.038	0.012	13.113	0.164	0.164	0.000	0.000	0.000	0.000
41	A	61	ILE	0	-0.002	0.006	13.980	-0.110	-0.110	0.000	0.000	0.000	0.000
42	A	62	LEU	0	-0.064	-0.032	14.408	0.073	0.073	0.000	0.000	0.000	0.000
43	A	63	SER	0	0.023	-0.003	16.668	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	64	GLN	0	0.034	0.000	19.104	0.016	0.016	0.000	0.000	0.000	0.000
45	A	65	ASP	-1	-0.941	-0.970	20.116	-0.272	-0.272	0.000	0.000	0.000	0.000
46	A	66	ARG	1	0.852	0.908	20.552	0.343	0.343	0.000	0.000	0.000	0.000
47	A	67	PHE	0	-0.010	-0.012	17.642	0.021	0.021	0.000	0.000	0.000	0.000
48	A	68	TYR	0	-0.043	-0.009	22.866	0.014	0.014	0.000	0.000	0.000	0.000
49	A	69	LYS	1	0.863	0.940	26.265	0.113	0.113	0.000	0.000	0.000	0.000
50	A	70	VAL	0	-0.010	-0.005	28.224	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	71	LEU	0	-0.055	-0.013	31.288	0.007	0.007	0.000	0.000	0.000	0.000
52	A	72	THR	0	0.047	0.000	34.184	0.005	0.005	0.000	0.000	0.000	0.000
53	A	73	ALA	0	0.034	-0.001	37.013	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	74	GLU	-1	-0.806	-0.896	40.086	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	75	GLN	0	0.087	0.066	33.579	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	76	LYS	1	0.915	0.964	37.143	0.093	0.093	0.000	0.000	0.000	0.000
57	A	77	ALA	0	0.002	-0.004	38.768	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	78	LYS	1	0.832	0.898	39.437	0.064	0.064	0.000	0.000	0.000	0.000
59	A	79	ALA	0	0.000	0.005	37.017	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	80	LEU	0	-0.056	-0.015	38.853	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	81	LYS	1	0.927	0.971	41.903	0.064	0.064	0.000	0.000	0.000	0.000
62	A	82	GLY	0	0.032	0.019	39.996	0.002	0.002	0.000	0.000	0.000	0.000
63	A	83	GLN	0	-0.060	-0.037	39.952	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	84	TYR	0	0.003	-0.006	31.233	0.008	0.008	0.000	0.000	0.000	0.000
65	A	85	ASN	0	0.026	0.010	32.277	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	86	PHE	0	-0.001	-0.006	30.352	0.001	0.001	0.000	0.000	0.000	0.000
67	A	87	ASP	-1	-0.841	-0.933	28.267	-0.192	-0.192	0.000	0.000	0.000	0.000
68	A	88	HIS	0	0.050	0.050	28.024	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	89	PRO	0	0.081	0.037	23.993	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	90	ASP	-1	-0.883	-0.941	24.981	-0.101	-0.101	0.000	0.000	0.000	0.000
71	A	91	ALA	0	-0.100	-0.036	27.546	0.007	0.007	0.000	0.000	0.000	0.000
72	A	92	PHE	0	-0.003	-0.017	22.711	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	93	ASP	-1	-0.838	-0.918	23.521	-0.117	-0.117	0.000	0.000	0.000	0.000
74	A	94	ASN	0	-0.003	-0.024	20.328	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	95	ASP	-1	-0.797	-0.845	19.001	-0.068	-0.068	0.000	0.000	0.000	0.000
76	A	96	LEU	0	0.049	0.030	18.901	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	97	MET	0	-0.024	0.017	16.491	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	98	HIS	0	0.030	0.001	13.211	-0.051	-0.051	0.000	0.000	0.000	0.000
79	A	99	ARG	1	0.826	0.875	13.853	0.014	0.014	0.000	0.000	0.000	0.000
80	A	100	THR	0	0.002	-0.007	14.426	0.020	0.020	0.000	0.000	0.000	0.000
81	A	101	LEU	0	0.024	0.004	11.034	-0.038	-0.038	0.000	0.000	0.000	0.000
82	A	102	LYS	1	0.918	0.949	9.981	-0.384	-0.384	0.000	0.000	0.000	0.000
83	A	103	ASN	0	-0.080	-0.055	10.170	0.170	0.170	0.000	0.000	0.000	0.000
84	A	104	ILE	0	0.028	0.015	8.757	0.026	0.026	0.000	0.000	0.000	0.000
85	A	105	VAL	0	0.020	0.009	4.619	-0.241	-0.159	-0.001	-0.002	-0.078	0.000
86	A	106	GLU	-1	-0.881	-0.910	5.652	0.486	0.486	0.000	0.000	0.000	0.000
87	A	107	GLY	0	-0.002	0.009	7.943	0.118	0.118	0.000	0.000	0.000	0.000
88	A	108	LYS	1	0.809	0.901	8.956	-0.115	-0.115	0.000	0.000	0.000	0.000
89	A	109	THR	0	-0.006	-0.014	12.563	-0.113	-0.113	0.000	0.000	0.000	0.000
90	A	110	VAL	0	-0.039	-0.005	14.015	0.056	0.056	0.000	0.000	0.000	0.000
91	A	111	GLU	-1	-0.859	-0.898	16.783	-0.170	-0.170	0.000	0.000	0.000	0.000
92	A	112	VAL	0	-0.022	-0.016	17.857	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	113	PRO	0	0.062	0.039	20.796	0.015	0.015	0.000	0.000	0.000	0.000
94	A	114	THR	0	0.042	0.032	23.665	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	115	TYR	0	0.006	0.009	26.429	0.023	0.023	0.000	0.000	0.000	0.000
96	A	116	ASP	-1	-0.815	-0.882	28.536	-0.144	-0.144	0.000	0.000	0.000	0.000
97	A	117	PHE	0	0.030	-0.012	27.217	0.013	0.013	0.000	0.000	0.000	0.000
98	A	118	VAL	0	-0.048	-0.019	32.752	0.008	0.008	0.000	0.000	0.000	0.000
99	A	119	THR	0	-0.059	-0.048	35.966	0.010	0.010	0.000	0.000	0.000	0.000
100	A	120	HIS	1	0.865	0.925	33.608	0.129	0.129	0.000	0.000	0.000	0.000
101	A	121	SER	0	0.028	0.020	32.842	0.009	0.009	0.000	0.000	0.000	0.000
102	A	122	ARG	1	0.823	0.890	25.251	0.145	0.145	0.000	0.000	0.000	0.000
103	A	123	LEU	0	-0.016	-0.021	29.718	0.011	0.011	0.000	0.000	0.000	0.000
104	A	124	PRO	0	-0.015	-0.009	29.977	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	125	GLU	-1	-0.897	-0.929	29.018	-0.121	-0.121	0.000	0.000	0.000	0.000
106	A	126	THR	0	-0.086	-0.061	23.692	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	127	THR	0	-0.046	-0.032	21.147	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	128	VAL	0	0.046	0.022	19.680	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	129	VAL	0	-0.024	-0.015	14.518	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	130	TYR	0	0.028	0.002	15.904	0.038	0.038	0.000	0.000	0.000	0.000
111	A	131	PRO	0	-0.014	-0.010	10.947	-0.089	-0.089	0.000	0.000	0.000	0.000
112	A	132	ALA	0	0.023	0.027	10.791	0.064	0.064	0.000	0.000	0.000	0.000
113	A	133	ASP	-1	-0.837	-0.912	8.340	-1.516	-1.516	0.000	0.000	0.000	0.000
114	A	134	VAL	0	0.004	0.003	7.265	-0.901	-0.901	0.000	0.000	0.000	0.000
115	A	135	VAL	0	0.000	0.001	8.586	0.435	0.435	0.000	0.000	0.000	0.000
116	A	136	LEU	0	0.009	0.013	10.070	-0.117	-0.117	0.000	0.000	0.000	0.000
117	A	137	PHE	0	0.007	-0.006	12.485	0.151	0.151	0.000	0.000	0.000	0.000
118	A	138	GLU	-1	-0.748	-0.857	13.975	-0.384	-0.384	0.000	0.000	0.000	0.000
119	A	139	GLY	0	0.024	-0.013	17.323	0.041	0.041	0.000	0.000	0.000	0.000
120	A	140	ILE	0	-0.030	-0.002	19.945	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	141	LEU	0	0.025	0.011	21.071	0.010	0.010	0.000	0.000	0.000	0.000
122	A	142	VAL	0	-0.032	0.009	15.538	0.026	0.026	0.000	0.000	0.000	0.000
123	A	143	PHE	0	0.001	0.005	13.587	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	144	TYR	0	-0.017	0.000	17.052	0.036	0.036	0.000	0.000	0.000	0.000
125	A	145	SER	0	0.002	-0.003	17.635	0.015	0.015	0.000	0.000	0.000	0.000
126	A	146	GLN	0	-0.042	-0.043	14.159	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	147	GLU	-1	-0.903	-0.935	13.538	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	148	ILE	0	-0.006	-0.005	11.817	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	149	ARG	1	0.892	0.951	11.218	0.121	0.121	0.000	0.000	0.000	0.000
130	A	150	ASP	-1	-0.858	-0.947	10.010	-0.314	-0.314	0.000	0.000	0.000	0.000
131	A	151	MET	0	-0.070	-0.024	7.038	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	152	PHE	0	-0.067	-0.026	6.320	-0.413	-0.413	0.000	0.000	0.000	0.000
133	A	153	HIS	0	0.029	0.032	2.392	-2.410	-0.719	1.914	-0.983	-2.621	-0.008
134	A	154	LEU	0	0.005	0.006	6.228	0.385	0.385	0.000	0.000	0.000	0.000
135	A	155	ARG	1	0.812	0.904	9.619	0.522	0.522	0.000	0.000	0.000	0.000
136	A	156	LEU	0	0.023	0.013	12.848	0.102	0.102	0.000	0.000	0.000	0.000
137	A	157	PHE	0	0.038	0.001	15.838	0.018	0.018	0.000	0.000	0.000	0.000
138	A	158	VAL	0	-0.036	-0.003	19.352	0.016	0.016	0.000	0.000	0.000	0.000
139	A	159	ASP	-1	-0.836	-0.917	22.082	-0.198	-0.198	0.000	0.000	0.000	0.000
140	A	160	THR	0	-0.028	-0.042	25.243	0.005	0.005	0.000	0.000	0.000	0.000
141	A	161	ASP	-1	-0.844	-0.905	28.475	-0.162	-0.162	0.000	0.000	0.000	0.000
142	A	162	SER	0	0.007	-0.036	31.823	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	163	ASP	-1	-0.841	-0.908	33.010	-0.138	-0.138	0.000	0.000	0.000	0.000
144	A	164	VAL	0	0.029	0.020	32.262	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	165	ARG	1	0.840	0.942	27.961	0.188	0.188	0.000	0.000	0.000	0.000
146	A	166	LEU	0	-0.002	0.006	31.973	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	167	SER	0	-0.005	-0.005	35.037	0.003	0.003	0.000	0.000	0.000	0.000
148	A	168	ARG	1	0.854	0.925	28.200	0.222	0.222	0.000	0.000	0.000	0.000
149	A	169	ARG	1	0.891	0.946	31.632	0.160	0.160	0.000	0.000	0.000	0.000
150	A	170	VAL	0	0.028	0.012	33.671	0.002	0.002	0.000	0.000	0.000	0.000
151	A	171	LEU	0	0.012	0.009	36.571	0.004	0.004	0.000	0.000	0.000	0.000
152	A	172	ARG	1	0.879	0.932	29.288	0.199	0.199	0.000	0.000	0.000	0.000
153	A	173	ASP	-1	-0.827	-0.914	34.564	-0.161	-0.161	0.000	0.000	0.000	0.000
154	A	174	VAL	0	0.028	0.024	36.845	0.006	0.006	0.000	0.000	0.000	0.000
155	A	175	ARG	1	0.856	0.929	37.349	0.142	0.142	0.000	0.000	0.000	0.000
156	A	176	ARG	1	0.937	0.953	37.176	0.127	0.127	0.000	0.000	0.000	0.000
157	A	177	GLY	0	0.028	0.025	40.749	0.001	0.001	0.000	0.000	0.000	0.000
158	A	178	ARG	1	0.816	0.902	35.160	0.134	0.134	0.000	0.000	0.000	0.000
159	A	179	ASP	-1	-0.771	-0.891	41.426	-0.086	-0.086	0.000	0.000	0.000	0.000
160	A	180	LEU	0	0.009	0.014	42.311	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	181	GLU	-1	-0.854	-0.926	42.898	-0.079	-0.079	0.000	0.000	0.000	0.000
162	A	182	GLN	0	-0.016	-0.004	41.501	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	183	ILE	0	-0.053	-0.022	37.578	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	184	LEU	0	0.017	0.007	38.976	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	185	THR	0	0.015	0.005	40.666	0.000	0.000	0.000	0.000	0.000	0.000
166	A	186	GLN	0	-0.012	-0.002	35.647	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	187	TYR	0	0.026	-0.005	33.111	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	188	THR	0	-0.037	-0.027	36.723	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	189	THR	0	-0.047	-0.019	39.195	0.004	0.004	0.000	0.000	0.000	0.000
170	A	190	PHE	0	-0.022	-0.019	34.988	0.002	0.002	0.000	0.000	0.000	0.000
171	A	191	VAL	0	-0.048	-0.001	31.383	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	192	LYS	1	0.807	0.887	32.207	0.103	0.103	0.000	0.000	0.000	0.000
173	A	193	PRO	0	0.033	0.012	33.104	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	194	ALA	0	0.051	0.038	30.208	0.000	0.000	0.000	0.000	0.000	0.000
175	A	195	PHE	0	-0.019	-0.018	26.323	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	196	GLU	-1	-0.831	-0.915	28.341	-0.129	-0.129	0.000	0.000	0.000	0.000
177	A	197	GLU	-1	-0.928	-0.949	29.865	-0.099	-0.099	0.000	0.000	0.000	0.000
178	A	198	PHE	0	-0.024	-0.023	25.680	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	199	CYS	0	-0.065	-0.028	23.280	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	200	LEU	0	0.016	0.016	23.797	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	201	PRO	0	0.028	0.012	25.023	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	202	THR	0	-0.093	-0.062	19.967	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	203	LYS	1	0.863	0.924	20.013	0.178	0.178	0.000	0.000	0.000	0.000
184	A	204	LYS	1	0.899	0.963	20.658	0.127	0.127	0.000	0.000	0.000	0.000
185	A	205	TYR	0	0.001	-0.010	16.381	0.021	0.021	0.000	0.000	0.000	0.000
186	A	206	ALA	0	-0.055	-0.004	15.937	-0.050	-0.050	0.000	0.000	0.000	0.000
187	A	207	ASP	-1	-0.769	-0.866	12.206	-0.547	-0.547	0.000	0.000	0.000	0.000
188	A	208	VAL	0	0.000	-0.004	15.343	0.050	0.050	0.000	0.000	0.000	0.000
189	A	209	ILE	0	-0.015	-0.009	17.692	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	210	ILE	0	-0.005	-0.007	17.876	0.015	0.015	0.000	0.000	0.000	0.000
191	A	211	PRO	0	0.018	0.016	21.981	0.005	0.005	0.000	0.000	0.000	0.000
192	A	212	ARG	1	0.902	0.929	25.692	0.205	0.205	0.000	0.000	0.000	0.000
193	A	213	GLY	0	0.022	0.002	24.564	0.008	0.008	0.000	0.000	0.000	0.000
194	A	214	VAL	0	0.017	-0.004	24.838	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	215	ASP	-1	-0.863	-0.907	25.894	-0.211	-0.211	0.000	0.000	0.000	0.000
196	A	216	ASN	0	-0.022	-0.008	24.256	0.012	0.012	0.000	0.000	0.000	0.000
197	A	217	MET	0	0.050	0.012	23.625	-0.036	-0.036	0.000	0.000	0.000	0.000
198	A	218	VAL	0	0.020	0.014	22.870	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	219	ALA	0	0.002	0.007	20.473	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	220	ILE	0	-0.013	-0.001	18.810	-0.047	-0.047	0.000	0.000	0.000	0.000
201	A	221	ASN	0	0.037	0.001	18.066	-0.074	-0.074	0.000	0.000	0.000	0.000
202	A	222	LEU	0	-0.001	0.027	16.106	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	223	ILE	0	-0.012	-0.011	13.177	-0.057	-0.057	0.000	0.000	0.000	0.000
204	A	224	VAL	0	-0.006	-0.006	13.432	-0.126	-0.126	0.000	0.000	0.000	0.000
205	A	225	GLN	0	-0.051	-0.035	14.518	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	226	HIS	0	0.021	0.025	7.315	0.140	0.140	0.000	0.000	0.000	0.000
207	A	227	ILE	0	-0.034	-0.038	9.917	-0.199	-0.199	0.000	0.000	0.000	0.000
208	A	228	GLN	0	-0.030	-0.022	10.695	-0.112	-0.112	0.000	0.000	0.000	0.000
209	A	229	ASP	-1	-0.784	-0.869	10.403	-0.621	-0.621	0.000	0.000	0.000	0.000
210	A	230	ILE	0	-0.052	-0.023	5.646	-0.107	-0.107	0.000	0.000	0.000	0.000
211	A	231	LEU	0	-0.103	-0.060	8.068	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	232	ASN	0	-0.069	-0.023	10.618	0.101	0.101	0.000	0.000	0.000	0.000
213	A	233	GLY	0	-0.046	-0.010	8.479	0.121	0.121	0.000	0.000	0.000	0.000
214	A	234	ASP	-1	-0.913	-0.958	9.557	-0.266	-0.266	0.000	0.000	0.000	0.000
215	A	235	ILE	0	-0.091	-0.041	5.590	-0.213	-0.213	0.000	0.000	0.000	0.000

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