FMO DATABASE

FMODB ID: QY18Y

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	OptAll
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	-2678469.57584
FMO2-HF: Nuclear repulsion	2591979.596943
FMO2-HF: Total energy	-86489.978897
FMO2-MP2: Total energy	-86743.087009

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.
-6.935	-0.457	2.221	-2.88	-5.818	-0.012

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 : 0.018 / q_NPA : 0.013

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	-0.012	-0.007	3.826	-0.186	2.432	-0.009	-1.217	-1.392	0.003
4	A	24	PHE	0	0.020	-0.002	2.662	-2.135	-0.600	0.138	-0.530	-1.143	-0.001
5	A	25	LEU	0	0.000	-0.012	4.380	1.301	1.520	-0.001	-0.017	-0.200	0.000
6	A	26	ILE	0	0.013	0.010	6.627	0.168	0.168	0.000	0.000	0.000	0.000
7	A	27	GLY	0	0.016	0.014	9.337	0.146	0.146	0.000	0.000	0.000	0.000
8	A	28	VAL	0	-0.022	-0.028	12.184	0.049	0.049	0.000	0.000	0.000	0.000
9	A	29	SER	0	0.008	-0.004	15.625	0.061	0.061	0.000	0.000	0.000	0.000
10	A	30	GLY	0	0.032	0.017	18.574	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	31	GLY	0	0.033	0.004	22.199	0.008	0.008	0.000	0.000	0.000	0.000
12	A	32	THR	0	0.026	0.006	25.477	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	33	ALA	0	-0.009	-0.010	27.016	0.012	0.012	0.000	0.000	0.000	0.000
14	A	34	SER	0	0.005	-0.011	23.459	0.006	0.006	0.000	0.000	0.000	0.000
15	A	35	GLY	0	0.034	0.014	24.529	0.007	0.007	0.000	0.000	0.000	0.000
16	A	36	LYS	1	0.787	0.916	19.973	0.323	0.323	0.000	0.000	0.000	0.000
17	A	37	SER	0	0.079	0.045	19.712	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	38	THR	0	0.006	-0.008	21.404	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	39	VAL	0	-0.006	-0.002	18.071	0.004	0.004	0.000	0.000	0.000	0.000
20	A	40	CYS	0	-0.024	-0.004	16.995	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	41	GLU	-1	-0.872	-0.953	18.329	-0.404	-0.404	0.000	0.000	0.000	0.000
22	A	42	LYS	1	0.763	0.871	21.252	0.298	0.298	0.000	0.000	0.000	0.000
23	A	43	ILE	0	0.022	0.004	14.867	0.005	0.005	0.000	0.000	0.000	0.000
24	A	44	MET	0	-0.022	-0.011	17.202	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	45	GLU	-1	-0.836	-0.897	18.988	-0.279	-0.279	0.000	0.000	0.000	0.000
26	A	46	LEU	0	-0.033	-0.016	19.817	0.018	0.018	0.000	0.000	0.000	0.000
27	A	47	LEU	0	-0.004	0.012	14.168	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	48	GLY	0	0.065	0.032	18.430	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	49	GLN	0	-0.020	-0.026	16.176	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	50	ASN	0	-0.028	-0.026	19.625	0.014	0.014	0.000	0.000	0.000	0.000
31	A	51	GLU	-1	-0.944	-0.956	22.607	-0.235	-0.235	0.000	0.000	0.000	0.000
32	A	52	VAL	0	-0.011	0.012	20.456	0.024	0.024	0.000	0.000	0.000	0.000
33	A	53	GLU	-1	-0.796	-0.882	22.826	-0.209	-0.209	0.000	0.000	0.000	0.000
34	A	54	GLN	0	0.017	-0.015	18.295	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	55	ARG	1	0.819	0.887	18.753	0.145	0.145	0.000	0.000	0.000	0.000
36	A	56	GLN	0	-0.075	-0.048	19.380	0.010	0.010	0.000	0.000	0.000	0.000
37	A	57	ARG	1	0.826	0.946	16.665	0.373	0.373	0.000	0.000	0.000	0.000
38	A	58	LYS	1	0.942	0.968	11.859	0.777	0.777	0.000	0.000	0.000	0.000
39	A	59	VAL	0	0.007	0.012	11.769	-0.236	-0.236	0.000	0.000	0.000	0.000
40	A	60	VAL	0	0.026	0.004	13.025	0.160	0.160	0.000	0.000	0.000	0.000
41	A	61	ILE	0	0.007	0.013	13.790	-0.109	-0.109	0.000	0.000	0.000	0.000
42	A	62	LEU	0	-0.051	-0.026	13.666	0.058	0.058	0.000	0.000	0.000	0.000
43	A	63	SER	0	0.003	-0.019	16.522	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	64	GLN	0	0.024	0.002	18.886	0.018	0.018	0.000	0.000	0.000	0.000
45	A	65	ASP	-1	-0.892	-0.960	19.896	-0.257	-0.257	0.000	0.000	0.000	0.000
46	A	66	ARG	1	0.839	0.901	20.383	0.294	0.294	0.000	0.000	0.000	0.000
47	A	67	PHE	0	0.001	0.000	17.177	0.018	0.018	0.000	0.000	0.000	0.000
48	A	68	TYR	0	-0.045	-0.022	22.537	0.012	0.012	0.000	0.000	0.000	0.000
49	A	69	LYS	1	0.842	0.927	26.088	0.103	0.103	0.000	0.000	0.000	0.000
50	A	70	VAL	0	-0.019	-0.011	28.190	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	71	LEU	0	-0.039	-0.003	31.158	0.006	0.006	0.000	0.000	0.000	0.000
52	A	72	THR	0	0.039	-0.005	34.126	0.004	0.004	0.000	0.000	0.000	0.000
53	A	73	ALA	0	0.044	0.008	36.936	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	74	GLU	-1	-0.778	-0.876	39.730	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	75	GLN	0	0.081	0.060	33.707	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	76	LYS	1	0.886	0.952	35.831	0.083	0.083	0.000	0.000	0.000	0.000
57	A	77	ALA	0	0.029	0.007	38.630	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	78	LYS	1	0.787	0.876	39.591	0.058	0.058	0.000	0.000	0.000	0.000
59	A	79	ALA	0	0.025	0.009	36.732	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	80	LEU	0	-0.046	-0.006	38.586	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	81	LYS	1	0.879	0.942	41.408	0.059	0.059	0.000	0.000	0.000	0.000
62	A	82	GLY	0	0.040	0.031	39.558	0.001	0.001	0.000	0.000	0.000	0.000
63	A	83	GLN	0	-0.028	-0.011	39.391	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	84	TYR	0	0.021	-0.006	31.348	0.007	0.007	0.000	0.000	0.000	0.000
65	A	85	ASN	0	0.035	0.020	32.007	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	86	PHE	0	0.010	-0.004	30.426	0.000	0.000	0.000	0.000	0.000	0.000
67	A	87	ASP	-1	-0.795	-0.900	28.047	-0.178	-0.178	0.000	0.000	0.000	0.000
68	A	88	HIS	0	0.057	0.048	27.699	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	89	PRO	0	0.055	0.022	23.855	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	90	ASP	-1	-0.853	-0.932	24.794	-0.093	-0.093	0.000	0.000	0.000	0.000
71	A	91	ALA	0	-0.069	-0.019	27.334	0.009	0.009	0.000	0.000	0.000	0.000
72	A	92	PHE	0	0.002	-0.008	22.646	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	93	ASP	-1	-0.827	-0.903	23.106	-0.101	-0.101	0.000	0.000	0.000	0.000
74	A	94	ASN	0	-0.009	-0.031	20.115	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	95	ASP	-1	-0.792	-0.835	18.894	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	96	LEU	0	0.043	0.027	18.872	0.002	0.002	0.000	0.000	0.000	0.000
77	A	97	MET	0	-0.034	0.017	16.609	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	98	HIS	0	0.029	0.010	13.167	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	99	ARG	1	0.814	0.865	13.977	0.003	0.003	0.000	0.000	0.000	0.000
80	A	100	THR	0	-0.008	-0.012	14.501	0.033	0.033	0.000	0.000	0.000	0.000
81	A	101	LEU	0	0.026	0.010	10.885	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	102	LYS	1	0.919	0.947	9.786	-0.367	-0.367	0.000	0.000	0.000	0.000
83	A	103	ASN	0	-0.057	-0.044	9.956	0.181	0.181	0.000	0.000	0.000	0.000
84	A	104	ILE	0	0.038	0.019	8.331	0.055	0.055	0.000	0.000	0.000	0.000
85	A	105	VAL	0	0.009	0.003	4.648	-0.204	-0.117	-0.001	-0.003	-0.083	0.000
86	A	106	GLU	-1	-0.875	-0.911	5.837	0.877	0.877	0.000	0.000	0.000	0.000
87	A	107	GLY	0	0.009	0.010	7.952	0.074	0.074	0.000	0.000	0.000	0.000
88	A	108	LYS	1	0.784	0.888	8.869	-0.296	-0.296	0.000	0.000	0.000	0.000
89	A	109	THR	0	-0.012	-0.016	12.501	-0.112	-0.112	0.000	0.000	0.000	0.000
90	A	110	VAL	0	-0.035	-0.007	13.858	0.055	0.055	0.000	0.000	0.000	0.000
91	A	111	GLU	-1	-0.857	-0.898	16.611	-0.140	-0.140	0.000	0.000	0.000	0.000
92	A	112	VAL	0	-0.014	-0.008	17.467	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	113	PRO	0	0.056	0.025	20.203	0.012	0.012	0.000	0.000	0.000	0.000
94	A	114	THR	0	0.029	0.024	23.193	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	115	TYR	0	-0.026	-0.021	25.954	0.019	0.019	0.000	0.000	0.000	0.000
96	A	116	ASP	-1	-0.802	-0.862	28.368	-0.128	-0.128	0.000	0.000	0.000	0.000
97	A	117	PHE	0	0.054	0.000	26.973	0.011	0.011	0.000	0.000	0.000	0.000
98	A	118	VAL	0	-0.053	-0.010	32.455	0.007	0.007	0.000	0.000	0.000	0.000
99	A	119	THR	0	-0.040	-0.047	35.642	0.008	0.008	0.000	0.000	0.000	0.000
100	A	120	HIS	1	0.804	0.889	33.540	0.112	0.112	0.000	0.000	0.000	0.000
101	A	121	SER	0	0.018	-0.001	32.212	0.011	0.011	0.000	0.000	0.000	0.000
102	A	122	ARG	1	0.833	0.897	24.878	0.125	0.125	0.000	0.000	0.000	0.000
103	A	123	LEU	0	-0.021	-0.015	29.243	0.010	0.010	0.000	0.000	0.000	0.000
104	A	124	PRO	0	-0.021	-0.016	29.552	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	125	GLU	-1	-0.884	-0.922	28.760	-0.100	-0.100	0.000	0.000	0.000	0.000
106	A	126	THR	0	-0.061	-0.046	23.231	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	127	THR	0	-0.047	-0.024	21.057	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	128	VAL	0	0.039	0.029	18.951	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	129	VAL	0	-0.006	-0.005	13.831	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	130	TYR	0	0.050	0.020	15.361	0.050	0.050	0.000	0.000	0.000	0.000
111	A	131	PRO	0	0.010	-0.001	10.898	-0.105	-0.105	0.000	0.000	0.000	0.000
112	A	132	ALA	0	0.019	0.031	10.779	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	133	ASP	-1	-0.797	-0.885	8.297	-1.237	-1.237	0.000	0.000	0.000	0.000
114	A	134	VAL	0	-0.005	0.003	7.052	-1.004	-1.004	0.000	0.000	0.000	0.000
115	A	135	VAL	0	-0.018	-0.014	8.436	0.459	0.459	0.000	0.000	0.000	0.000
116	A	136	LEU	0	0.020	0.018	9.894	-0.118	-0.118	0.000	0.000	0.000	0.000
117	A	137	PHE	0	0.013	-0.001	12.224	0.158	0.158	0.000	0.000	0.000	0.000
118	A	138	GLU	-1	-0.717	-0.843	13.898	-0.365	-0.365	0.000	0.000	0.000	0.000
119	A	139	GLY	0	-0.001	-0.033	17.130	0.052	0.052	0.000	0.000	0.000	0.000
120	A	140	ILE	0	0.001	0.017	19.865	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	141	LEU	0	0.021	0.018	20.849	0.013	0.013	0.000	0.000	0.000	0.000
122	A	142	VAL	0	-0.054	0.001	15.351	0.021	0.021	0.000	0.000	0.000	0.000
123	A	143	PHE	0	0.014	0.008	13.449	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	144	TYR	0	0.001	0.003	16.672	0.032	0.032	0.000	0.000	0.000	0.000
125	A	145	SER	0	0.002	-0.005	17.984	0.011	0.011	0.000	0.000	0.000	0.000
126	A	146	GLN	0	-0.054	-0.044	14.568	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	147	GLU	-1	-0.894	-0.951	13.582	-0.064	-0.064	0.000	0.000	0.000	0.000
128	A	148	ILE	0	-0.032	-0.008	11.968	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	149	ARG	1	0.860	0.932	11.384	0.129	0.129	0.000	0.000	0.000	0.000
130	A	150	ASP	-1	-0.799	-0.906	10.536	-0.330	-0.330	0.000	0.000	0.000	0.000
131	A	151	MET	0	-0.060	-0.018	6.925	-0.042	-0.042	0.000	0.000	0.000	0.000
132	A	152	PHE	0	-0.067	-0.022	6.003	-0.432	-0.432	0.000	0.000	0.000	0.000
133	A	153	HIS	0	0.047	0.028	2.716	-3.383	-1.364	2.094	-1.113	-3.000	-0.014
134	A	154	LEU	0	0.020	0.014	5.878	0.332	0.332	0.000	0.000	0.000	0.000
135	A	155	ARG	1	0.769	0.883	9.181	0.551	0.551	0.000	0.000	0.000	0.000
136	A	156	LEU	0	0.048	0.024	12.548	0.108	0.108	0.000	0.000	0.000	0.000
137	A	157	PHE	0	0.004	-0.013	15.429	0.020	0.020	0.000	0.000	0.000	0.000
138	A	158	VAL	0	-0.003	0.009	19.010	0.023	0.023	0.000	0.000	0.000	0.000
139	A	159	ASP	-1	-0.791	-0.887	21.555	-0.185	-0.185	0.000	0.000	0.000	0.000
140	A	160	THR	0	-0.043	-0.050	24.799	0.001	0.001	0.000	0.000	0.000	0.000
141	A	161	ASP	-1	-0.837	-0.897	28.393	-0.150	-0.150	0.000	0.000	0.000	0.000
142	A	162	SER	0	0.021	-0.020	31.793	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	163	ASP	-1	-0.824	-0.894	32.918	-0.123	-0.123	0.000	0.000	0.000	0.000
144	A	164	VAL	0	0.036	0.022	32.179	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	165	ARG	1	0.820	0.919	27.843	0.173	0.173	0.000	0.000	0.000	0.000
146	A	166	LEU	0	0.001	0.021	31.883	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	167	SER	0	-0.035	-0.026	35.030	0.001	0.001	0.000	0.000	0.000	0.000
148	A	168	ARG	1	0.855	0.918	27.939	0.204	0.204	0.000	0.000	0.000	0.000
149	A	169	ARG	1	0.830	0.918	31.164	0.145	0.145	0.000	0.000	0.000	0.000
150	A	170	VAL	0	0.039	0.016	33.463	0.002	0.002	0.000	0.000	0.000	0.000
151	A	171	LEU	0	0.001	0.005	36.097	0.004	0.004	0.000	0.000	0.000	0.000
152	A	172	ARG	1	0.906	0.953	29.065	0.179	0.179	0.000	0.000	0.000	0.000
153	A	173	ASP	-1	-0.807	-0.913	34.294	-0.144	-0.144	0.000	0.000	0.000	0.000
154	A	174	VAL	0	0.001	0.003	36.441	0.005	0.005	0.000	0.000	0.000	0.000
155	A	175	ARG	1	0.851	0.929	37.195	0.127	0.127	0.000	0.000	0.000	0.000
156	A	176	ARG	1	0.945	0.952	36.797	0.112	0.112	0.000	0.000	0.000	0.000
157	A	177	GLY	0	0.045	0.036	40.354	0.001	0.001	0.000	0.000	0.000	0.000
158	A	178	ARG	1	0.798	0.895	34.844	0.121	0.121	0.000	0.000	0.000	0.000
159	A	179	ASP	-1	-0.750	-0.874	41.279	-0.077	-0.077	0.000	0.000	0.000	0.000
160	A	180	LEU	0	0.006	0.015	41.961	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	181	GLU	-1	-0.867	-0.929	42.801	-0.071	-0.071	0.000	0.000	0.000	0.000
162	A	182	GLN	0	-0.028	-0.016	41.067	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	183	ILE	0	-0.046	-0.020	37.396	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	184	LEU	0	0.033	0.012	38.851	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	185	THR	0	0.008	0.007	40.720	0.001	0.001	0.000	0.000	0.000	0.000
166	A	186	GLN	0	-0.011	-0.002	35.315	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	187	TYR	0	-0.022	-0.038	33.027	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	188	THR	0	-0.033	-0.024	36.601	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	189	THR	0	-0.052	-0.034	38.930	0.003	0.003	0.000	0.000	0.000	0.000
170	A	190	PHE	0	-0.039	-0.022	34.495	0.002	0.002	0.000	0.000	0.000	0.000
171	A	191	VAL	0	-0.038	0.002	31.245	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	192	LYS	1	0.817	0.895	31.931	0.093	0.093	0.000	0.000	0.000	0.000
173	A	193	PRO	0	0.035	0.010	32.909	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	194	ALA	0	0.039	0.024	29.735	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	195	PHE	0	-0.018	-0.019	26.310	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	196	GLU	-1	-0.826	-0.905	28.287	-0.118	-0.118	0.000	0.000	0.000	0.000
177	A	197	GLU	-1	-0.928	-0.956	29.894	-0.092	-0.092	0.000	0.000	0.000	0.000
178	A	198	PHE	0	-0.034	-0.023	25.476	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	199	CYS	0	-0.050	-0.015	23.267	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	200	LEU	0	0.022	0.022	23.705	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	201	PRO	0	0.022	0.007	24.911	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	202	THR	0	-0.078	-0.052	19.675	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	203	LYS	1	0.844	0.917	19.951	0.173	0.173	0.000	0.000	0.000	0.000
184	A	204	LYS	1	0.866	0.932	20.430	0.137	0.137	0.000	0.000	0.000	0.000
185	A	205	TYR	0	0.015	0.003	16.232	0.023	0.023	0.000	0.000	0.000	0.000
186	A	206	ALA	0	-0.036	0.000	15.479	-0.053	-0.053	0.000	0.000	0.000	0.000
187	A	207	ASP	-1	-0.763	-0.854	11.545	-0.522	-0.522	0.000	0.000	0.000	0.000
188	A	208	VAL	0	-0.008	-0.006	14.842	0.043	0.043	0.000	0.000	0.000	0.000
189	A	209	ILE	0	-0.014	-0.007	17.064	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	210	ILE	0	0.015	0.005	17.457	0.013	0.013	0.000	0.000	0.000	0.000
191	A	211	PRO	0	0.013	0.007	21.566	0.004	0.004	0.000	0.000	0.000	0.000
192	A	212	ARG	1	0.889	0.918	25.356	0.189	0.189	0.000	0.000	0.000	0.000
193	A	213	GLY	0	0.040	0.029	23.995	0.008	0.008	0.000	0.000	0.000	0.000
194	A	214	VAL	0	0.008	-0.011	24.142	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	215	ASP	-1	-0.838	-0.892	25.133	-0.193	-0.193	0.000	0.000	0.000	0.000
196	A	216	ASN	0	-0.023	-0.008	23.950	0.012	0.012	0.000	0.000	0.000	0.000
197	A	217	MET	0	0.036	-0.004	23.280	-0.033	-0.033	0.000	0.000	0.000	0.000
198	A	218	VAL	0	0.006	0.015	22.661	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	219	ALA	0	0.015	0.009	19.980	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	220	ILE	0	-0.031	-0.012	18.437	-0.047	-0.047	0.000	0.000	0.000	0.000
201	A	221	ASN	0	0.029	-0.001	17.940	-0.066	-0.066	0.000	0.000	0.000	0.000
202	A	222	LEU	0	-0.013	0.014	15.679	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	223	ILE	0	-0.011	-0.009	12.908	-0.053	-0.053	0.000	0.000	0.000	0.000
204	A	224	VAL	0	-0.001	-0.002	13.184	-0.118	-0.118	0.000	0.000	0.000	0.000
205	A	225	GLN	0	-0.040	-0.022	14.236	-0.042	-0.042	0.000	0.000	0.000	0.000
206	A	226	HIS	0	0.022	0.021	6.864	0.155	0.155	0.000	0.000	0.000	0.000
207	A	227	ILE	0	-0.032	-0.029	9.466	-0.235	-0.235	0.000	0.000	0.000	0.000
208	A	228	GLN	0	-0.043	-0.027	10.437	-0.094	-0.094	0.000	0.000	0.000	0.000
209	A	229	ASP	-1	-0.796	-0.884	9.956	-0.584	-0.584	0.000	0.000	0.000	0.000
210	A	230	ILE	0	-0.048	-0.030	5.386	-0.119	-0.119	0.000	0.000	0.000	0.000
211	A	231	LEU	0	-0.107	-0.058	7.793	0.008	0.008	0.000	0.000	0.000	0.000
212	A	232	ASN	0	-0.075	-0.035	10.620	0.103	0.103	0.000	0.000	0.000	0.000
213	A	233	GLY	0	-0.035	-0.008	8.210	0.107	0.107	0.000	0.000	0.000	0.000
214	A	234	ASP	-1	-0.894	-0.936	9.283	-0.235	-0.235	0.000	0.000	0.000	0.000
215	A	235	ILE	0	-0.098	-0.039	5.424	-0.140	-0.140	0.000	0.000	0.000	0.000

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