FMO DATABASE

FMODB ID: LQ4G9

Calculation Name: 1UCD-A-Xray547

Preferred Name:

Target Type:

Ligand Name: uridine-5'-monophosphate | uracil

Ligand 3-letter code: U5P | URA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1UCD

Chain ID: A

ChEMBL ID:

UniProt ID: P23540

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	186
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2129038.66963
FMO2-HF: Nuclear repulsion	2053932.896072
FMO2-HF: Total energy	-75105.773558
FMO2-MP2: Total energy	-75322.749858

3D Structure Molmil

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:1:PHE)

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

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.
43.003	62.185	32.227	-17.449	-33.965	-0.152

Interaction energy analysis for fragmet #1(A:1:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.757 / q_NPA : 0.885

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	3	SER	0	-0.037	-0.022	3.057	9.617	12.839	0.126	-1.416	-1.932	-0.005
4	A	4	PHE	0	0.019	0.006	2.636	-13.395	-9.607	2.923	-1.944	-4.766	-0.022
5	A	5	TRP	0	-0.015	-0.016	4.924	4.681	4.722	-0.001	-0.003	-0.037	0.000
37	A	38	PRO	0	0.063	0.045	2.506	-1.993	-0.581	1.851	-0.929	-2.335	0.004
38	A	39	GLN	0	-0.061	-0.044	2.714	4.729	5.716	0.233	-0.283	-0.938	-0.002
39	A	40	GLN	0	0.044	0.006	1.887	-55.372	-54.808	14.335	-7.501	-7.399	-0.091
40	A	41	SER	0	0.007	-0.002	3.680	5.945	6.084	0.011	-0.056	-0.095	0.000
44	A	45	LEU	0	-0.025	-0.005	2.205	-0.552	0.161	1.804	-0.732	-1.786	-0.003
47	A	48	CYS	0	-0.052	0.011	4.146	-1.501	-1.298	-0.002	-0.033	-0.168	0.000
90	A	92	SER	0	-0.018	-0.029	2.477	-16.842	-13.356	4.463	-3.258	-4.691	-0.003
91	A	93	GLU	-1	-0.809	-0.868	3.165	-24.326	-25.220	0.081	1.823	-1.010	-0.003
92	A	94	SER	0	-0.022	-0.009	2.488	-2.048	-0.726	0.440	-0.628	-1.134	-0.006
93	A	95	THR	0	-0.015	-0.010	2.480	-3.238	-1.611	1.088	-0.928	-1.788	-0.011
94	A	96	PHE	0	-0.056	-0.021	2.403	2.612	3.986	1.114	-0.651	-1.837	0.001
169	A	171	GLN	0	0.000	-0.014	2.158	-4.042	-2.941	2.896	-1.689	-2.307	0.005
170	A	172	ASP	-1	-0.732	-0.834	2.627	-29.090	-29.079	0.866	0.788	-1.666	-0.016
171	A	173	GLY	0	-0.011	-0.001	4.661	1.215	1.301	-0.001	-0.009	-0.076	0.000
6	A	6	PHE	0	0.025	0.014	8.552	-0.218	-0.218	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.009	0.000	10.558	1.448	1.448	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.028	0.008	13.581	0.993	0.993	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.010	-0.029	16.940	0.061	0.061	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.019	0.012	20.169	0.267	0.267	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.016	0.013	23.817	0.133	0.133	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.026	0.009	25.758	0.129	0.129	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.016	0.025	26.128	0.200	0.200	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.025	-0.006	22.579	0.048	0.048	0.000	0.000	0.000	0.000
15	A	15	CYS	0	0.001	0.008	25.593	-0.354	-0.354	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.035	-0.003	28.946	0.293	0.293	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.021	-0.026	27.049	0.209	0.209	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.049	-0.022	27.899	-0.190	-0.190	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.840	0.912	31.288	9.273	9.273	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.004	0.014	34.467	0.304	0.304	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.040	0.026	34.323	-0.248	-0.248	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.007	-0.004	34.325	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.030	0.016	28.983	0.144	0.144	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.037	-0.009	27.698	0.097	0.097	0.000	0.000	0.000	0.000
25	A	26	SER	0	-0.030	-0.034	28.461	0.013	0.013	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.011	0.015	31.750	0.200	0.200	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.025	0.002	25.511	0.084	0.084	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.918	0.957	27.998	8.904	8.904	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.020	-0.013	24.785	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.032	0.008	20.605	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.002	0.016	20.563	0.023	0.023	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.034	0.015	14.552	-0.297	-0.297	0.000	0.000	0.000	0.000
33	A	34	HIS	0	-0.084	-0.024	15.837	0.877	0.877	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.028	-0.011	13.049	0.260	0.260	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.006	0.029	6.575	0.198	0.198	0.000	0.000	0.000	0.000
36	A	37	TRP	0	-0.049	-0.031	7.472	-0.475	-0.475	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.004	0.009	7.125	3.701	3.701	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.050	-0.022	7.367	3.850	3.850	0.000	0.000	0.000	0.000
43	A	44	SER	0	0.019	0.008	6.357	-5.706	-5.706	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.058	-0.061	6.123	3.160	3.160	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.032	-0.021	9.015	0.735	0.735	0.000	0.000	0.000	0.000
48	A	49	PRO	0	0.026	0.008	9.394	1.249	1.249	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.025	0.015	9.535	-2.751	-2.751	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.065	-0.061	11.148	2.259	2.259	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.009	0.004	13.323	-0.601	-0.601	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.021	-0.003	15.601	-0.047	-0.047	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.766	-0.854	16.509	-13.209	-13.209	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.020	0.007	18.057	-0.430	-0.430	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.001	-0.022	20.552	0.053	0.053	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.887	0.940	14.584	16.239	16.239	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.012	-0.010	15.243	-0.626	-0.626	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.001	0.005	17.896	0.405	0.405	0.000	0.000	0.000	0.000
59	A	60	HIS	0	0.017	0.009	16.268	0.772	0.772	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.012	-0.010	14.863	0.146	0.146	0.000	0.000	0.000	0.000
61	A	62	GLN	0	0.012	0.017	19.415	-0.064	-0.064	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.003	0.000	21.933	0.117	0.117	0.000	0.000	0.000	0.000
63	A	64	GLN	0	0.048	0.019	19.846	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.019	0.008	16.334	-0.099	-0.099	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.010	-0.011	20.299	-0.273	-0.273	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.020	0.012	23.305	0.407	0.407	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.033	-0.017	18.811	0.041	0.041	0.000	0.000	0.000	0.000
68	A	69	TRP	0	-0.004	-0.011	12.720	-0.587	-0.587	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.043	0.038	19.600	-0.100	-0.100	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.033	-0.038	22.461	-0.353	-0.353	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.004	-0.004	23.105	0.541	0.541	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.025	0.004	23.460	0.437	0.437	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.943	0.966	24.063	11.988	11.988	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.050	0.039	27.091	-0.373	-0.373	0.000	0.000	0.000	0.000
75	A	76	ASN	0	0.002	0.000	25.590	-0.157	-0.157	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.061	0.022	22.855	-0.341	-0.341	0.000	0.000	0.000	0.000
77	A	78	GLN	0	0.071	0.040	21.650	-0.706	-0.706	0.000	0.000	0.000	0.000
78	A	79	GLN	0	0.024	0.012	20.968	-0.492	-0.492	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.049	-0.017	18.434	-0.610	-0.610	0.000	0.000	0.000	0.000
80	A	81	TRP	0	-0.016	-0.023	17.125	-0.739	-0.739	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.047	0.021	16.064	-1.330	-1.330	0.000	0.000	0.000	0.000
82	A	83	HIS	0	-0.017	0.001	16.072	-0.840	-0.840	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.811	-0.920	13.287	-20.868	-20.868	0.000	0.000	0.000	0.000
84	A	85	TRP	0	0.009	-0.011	8.661	-2.073	-2.073	0.000	0.000	0.000	0.000
85	A	86	THR	0	0.008	-0.011	11.156	-1.711	-1.711	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.934	0.977	11.833	18.071	18.071	0.000	0.000	0.000	0.000
87	A	88	HIS	1	0.832	0.912	7.871	23.674	23.674	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.051	0.032	6.791	-3.482	-3.482	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.044	0.023	6.835	-3.220	-3.220	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.101	0.048	5.709	0.791	0.791	0.000	0.000	0.000	0.000
96	A	98	GLN	0	0.034	0.009	9.042	0.088	0.088	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.022	0.011	11.513	0.260	0.260	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.006	0.001	8.552	0.548	0.548	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.016	-0.014	6.938	0.853	0.853	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.009	-0.019	8.791	0.299	0.299	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.837	0.909	11.894	16.269	16.269	0.000	0.000	0.000	0.000
102	A	104	LEU	0	0.020	0.019	5.711	0.705	0.705	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.011	0.004	10.052	0.675	0.675	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.028	-0.012	11.884	0.889	0.889	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.783	-0.873	12.712	-15.243	-15.243	0.000	0.000	0.000	0.000
106	A	108	MET	0	-0.025	0.004	6.762	0.455	0.455	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.819	0.894	13.025	13.879	13.879	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.048	-0.024	16.354	0.985	0.985	0.000	0.000	0.000	0.000
109	A	111	ASN	0	-0.022	-0.011	15.073	1.098	1.098	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.001	0.009	15.451	0.223	0.223	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.812	-0.914	17.566	-11.435	-11.435	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.014	0.004	18.487	0.334	0.334	0.000	0.000	0.000	0.000
113	A	115	ILE	0	-0.022	-0.014	22.203	0.403	0.403	0.000	0.000	0.000	0.000
114	A	116	GLY	0	-0.027	-0.023	24.941	0.431	0.431	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.022	-0.008	22.853	0.269	0.269	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.020	-0.009	24.413	0.223	0.223	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.934	0.972	27.425	10.022	10.022	0.000	0.000	0.000	0.000
118	A	120	PRO	0	-0.008	-0.006	28.922	0.304	0.304	0.000	0.000	0.000	0.000
119	A	121	HIS	0	0.014	0.018	28.057	0.415	0.415	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.000	0.007	32.126	0.067	0.067	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.005	0.003	29.079	0.047	0.047	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.016	0.004	28.800	-0.345	-0.345	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.028	0.000	28.083	0.223	0.223	0.000	0.000	0.000	0.000
124	A	126	ASN	0	0.005	-0.032	30.283	0.071	0.071	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.018	0.013	32.693	0.257	0.257	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.940	0.972	33.683	7.954	7.954	0.000	0.000	0.000	0.000
127	A	129	THR	0	0.008	-0.006	32.686	-0.298	-0.298	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.796	0.911	29.067	9.610	9.610	0.000	0.000	0.000	0.000
129	A	131	SER	0	0.065	0.035	29.674	-0.205	-0.205	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.908	0.935	22.589	12.228	12.228	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.003	-0.005	24.738	-0.584	-0.584	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.026	0.020	26.239	-0.122	-0.122	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.015	0.004	23.188	-0.151	-0.151	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.833	0.898	19.055	14.488	14.488	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.038	0.025	22.361	-0.345	-0.345	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.011	-0.007	24.897	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.006	-0.002	20.076	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.776	0.888	18.981	14.097	14.097	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.017	-0.008	21.494	-0.090	-0.090	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.905	0.966	22.064	11.490	11.490	0.000	0.000	0.000	0.000
141	A	143	PHE	0	0.005	-0.013	17.635	0.046	0.046	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.064	0.052	18.135	-0.637	-0.637	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.841	0.923	14.587	17.084	17.084	0.000	0.000	0.000	0.000
144	A	146	PHE	0	0.006	-0.006	17.331	0.531	0.531	0.000	0.000	0.000	0.000
145	A	147	PRO	0	0.027	0.033	15.716	-1.008	-1.008	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.020	0.008	15.454	0.277	0.277	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.045	-0.028	16.389	0.155	0.155	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.948	0.956	14.848	17.441	17.441	0.000	0.000	0.000	0.000
149	A	151	CYS	0	-0.079	0.008	19.511	0.979	0.979	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.942	0.986	22.304	11.509	11.509	0.000	0.000	0.000	0.000
151	A	153	THR	0	0.027	0.010	24.804	0.310	0.310	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.795	-0.876	28.271	-9.072	-9.072	0.000	0.000	0.000	0.000
153	A	155	PRO	0	-0.002	-0.006	30.129	0.173	0.173	0.000	0.000	0.000	0.000
154	A	156	GLN	0	0.003	0.006	32.530	0.071	0.071	0.000	0.000	0.000	0.000
155	A	157	THR	0	0.003	-0.020	34.961	0.109	0.109	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.882	0.939	32.857	9.030	9.030	0.000	0.000	0.000	0.000
157	A	159	VAL	0	0.024	0.029	32.202	-0.171	-0.171	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.005	0.002	27.218	-0.358	-0.358	0.000	0.000	0.000	0.000
159	A	161	TYR	0	0.061	0.018	27.569	0.282	0.282	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.006	-0.007	21.865	-0.470	-0.470	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.053	-0.031	21.122	0.216	0.216	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.006	-0.014	17.275	-0.643	-0.643	0.000	0.000	0.000	0.000
163	A	165	VAL	0	-0.022	-0.001	17.458	0.329	0.329	0.000	0.000	0.000	0.000
164	A	166	VAL	0	-0.032	-0.008	11.686	-0.336	-0.336	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.053	0.036	12.936	0.796	0.796	0.000	0.000	0.000	0.000
166	A	168	CYS	0	-0.055	-0.014	9.386	-2.496	-2.496	0.000	0.000	0.000	0.000
167	A	169	PHE	0	0.055	0.023	6.784	2.035	2.035	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.065	0.028	6.038	-3.348	-3.348	0.000	0.000	0.000	0.000
172	A	174	SER	0	-0.051	-0.042	5.700	2.235	2.235	0.000	0.000	0.000	0.000
173	A	175	THR	0	-0.051	-0.053	8.498	2.288	2.288	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.033	-0.007	9.337	-1.663	-1.663	0.000	0.000	0.000	0.000
175	A	177	ILE	0	-0.010	-0.023	8.168	1.002	1.002	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.796	-0.890	12.014	-15.809	-15.809	0.000	0.000	0.000	0.000
177	A	180	THR	0	0.025	0.001	13.765	1.005	1.005	0.000	0.000	0.000	0.000
178	A	181	ARG	1	0.899	0.957	13.163	19.960	19.960	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.761	-0.860	15.716	-14.917	-14.917	0.000	0.000	0.000	0.000
180	A	183	THR	0	-0.045	-0.035	17.688	-0.363	-0.363	0.000	0.000	0.000	0.000
181	A	185	GLY	0	0.094	0.047	23.270	-0.158	-0.158	0.000	0.000	0.000	0.000
182	A	186	ALA	0	0.015	-0.008	26.207	-0.153	-0.153	0.000	0.000	0.000	0.000
183	A	187	ASN	0	-0.015	-0.010	28.169	0.044	0.044	0.000	0.000	0.000	0.000
184	A	188	PHE	0	0.013	0.009	24.809	-0.243	-0.243	0.000	0.000	0.000	0.000
185	A	189	ILE	0	0.013	0.018	29.292	0.170	0.170	0.000	0.000	0.000	0.000
186	A	190	PHE	-1	-0.778	-0.872	25.678	-10.036	-10.036	0.000	0.000	0.000	0.000

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