FMO DATABASE

FMODB ID: Y95K2

Calculation Name: 1XTT-A-Xray547

Preferred Name:

Target Type:

Ligand Name: uridine-5'-monophosphate | acetic acid

Ligand 3-letter code: U5P | ACY

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XTT

Chain ID: A

ChEMBL ID:

UniProt ID: Q980Q4

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	215
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2530328.19812
FMO2-HF: Nuclear repulsion	2447884.92159
FMO2-HF: Total energy	-82443.276529
FMO2-MP2: Total energy	-82689.144526

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-83.854	-78.078	25.45	-13.896	-17.329	-0.161

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.751 / q_NPA : 0.861

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	4	TYR	0	-0.007	-0.001	2.436	1.522	4.737	1.074	-1.528	-2.760	-0.011
179	A	180	LEU	0	-0.027	-0.016	2.854	-2.981	-2.280	0.120	-0.211	-0.610	-0.002
183	A	184	PRO	0	0.067	0.046	3.940	-8.566	-8.186	-0.001	-0.182	-0.198	-0.001
184	A	185	PHE	0	-0.013	-0.021	1.890	-37.682	-37.706	7.656	-3.783	-3.849	-0.049
185	A	186	ILE	0	-0.003	0.006	2.361	-6.050	-4.641	3.075	-1.812	-2.672	-0.025
186	A	187	TYR	0	0.021	0.007	1.791	-42.598	-42.551	13.478	-6.831	-6.694	-0.072
187	A	188	LEU	0	-0.005	0.002	3.099	13.862	13.910	0.048	0.451	-0.546	-0.001
4	A	5	VAL	0	0.047	0.024	6.010	1.948	1.948	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.061	-0.030	9.121	0.869	0.869	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.837	-0.905	12.164	-19.273	-19.273	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.874	0.923	12.465	22.093	22.093	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.043	0.009	17.187	0.264	0.264	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.003	0.006	19.665	0.341	0.341	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.020	-0.037	15.949	0.672	0.672	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.066	0.039	17.628	0.163	0.163	0.000	0.000	0.000	0.000
12	A	13	HIS	0	0.003	0.024	20.300	0.195	0.195	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.000	-0.010	21.163	0.413	0.413	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.005	0.003	18.225	0.333	0.333	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.029	-0.025	21.514	0.292	0.292	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.065	-0.032	24.785	0.757	0.757	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.035	-0.001	21.244	0.302	0.302	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.789	0.843	19.546	15.343	15.343	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.862	-0.912	25.373	-9.851	-9.851	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.959	0.981	29.157	9.233	9.233	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.039	-0.029	31.015	0.223	0.223	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.079	-0.031	28.659	0.355	0.355	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.732	-0.835	31.006	-9.772	-9.772	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.065	0.012	30.332	-0.097	-0.097	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.055	-0.015	30.116	-0.350	-0.350	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.064	-0.070	30.380	-0.447	-0.447	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.033	0.036	23.408	-0.460	-0.460	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.936	0.961	25.915	9.962	9.962	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.878	0.948	25.701	9.698	9.698	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.013	-0.020	24.296	-0.343	-0.343	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.053	0.033	19.652	-0.624	-0.624	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.025	0.017	20.889	-0.737	-0.737	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.848	0.919	21.687	11.365	11.365	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.043	0.019	17.481	-0.475	-0.475	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.029	0.024	16.882	-1.067	-1.067	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.899	0.954	17.132	12.272	12.272	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.011	0.001	15.571	-0.390	-0.390	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.024	0.006	11.785	-0.827	-0.827	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.046	0.024	12.547	-1.544	-1.544	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.008	0.007	14.332	-0.415	-0.415	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.846	-0.924	10.778	-21.967	-21.967	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.008	0.003	8.859	-1.483	-1.483	0.000	0.000	0.000	0.000
43	A	44	SER	0	0.000	-0.015	10.423	-0.684	-0.684	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.050	-0.020	11.863	0.811	0.811	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.045	-0.019	6.480	-2.435	-2.435	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.047	-0.012	8.418	-1.835	-1.835	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.816	-0.902	10.336	-24.944	-24.944	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.063	-0.041	12.315	1.235	1.235	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.905	-0.936	15.871	-14.135	-14.135	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.046	-0.035	19.104	0.213	0.213	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.009	0.011	21.612	0.274	0.274	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.955	-0.977	24.849	-9.585	-9.585	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.016	-0.012	27.628	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.861	-0.926	30.370	-8.122	-8.122	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.031	-0.016	33.252	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.008	-0.020	35.533	0.171	0.171	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.025	-0.004	38.066	0.210	0.210	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.009	0.019	39.606	0.131	0.131	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.007	0.008	36.115	0.032	0.032	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.911	0.935	33.209	8.369	8.369	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.020	-0.011	29.627	0.028	0.028	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.962	0.981	25.423	11.098	11.098	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.015	0.011	24.892	0.129	0.129	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.037	-0.024	18.210	-0.167	-0.167	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.880	-0.933	20.720	-13.482	-13.482	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.018	0.008	14.949	-0.567	-0.567	0.000	0.000	0.000	0.000
67	A	68	THR	0	0.088	0.046	17.162	-0.280	-0.280	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.773	-0.875	13.143	-20.635	-20.635	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.011	-0.002	16.047	-0.366	-0.366	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.069	-0.042	17.624	1.169	1.169	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.047	-0.008	16.301	1.327	1.327	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.059	0.039	13.618	-1.428	-1.428	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.020	-0.011	15.077	1.379	1.379	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.014	0.014	14.888	-1.377	-1.377	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.036	-0.022	15.529	1.184	1.184	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.016	-0.016	16.667	-1.083	-1.083	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.019	0.015	15.787	0.709	0.709	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.024	0.003	19.740	0.263	0.263	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.865	0.898	23.440	10.731	10.731	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.036	0.014	20.885	0.105	0.105	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.007	-0.001	18.556	-0.090	-0.090	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.012	0.029	20.252	-0.261	-0.261	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.045	0.010	22.905	-0.124	-0.124	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.010	0.002	15.507	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.020	-0.008	18.027	-0.634	-0.634	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.939	-0.966	19.835	-11.977	-11.977	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.039	-0.023	20.717	0.351	0.351	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.019	0.009	14.252	0.058	0.058	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.014	-0.009	18.036	-0.087	-0.087	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.837	0.921	20.739	12.624	12.624	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.006	0.023	17.186	0.396	0.396	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.008	-0.006	13.200	-0.083	-0.083	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.005	0.000	18.808	0.186	0.186	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.902	0.946	21.038	13.464	13.464	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.020	0.010	18.129	-0.159	-0.159	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.785	0.867	18.686	16.131	16.131	0.000	0.000	0.000	0.000
97	A	98	GLN	0	0.039	0.014	19.540	-0.768	-0.768	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.001	-0.004	19.858	0.633	0.633	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.030	-0.008	20.546	-0.521	-0.521	0.000	0.000	0.000	0.000
100	A	101	ILE	0	-0.005	-0.018	18.264	0.284	0.284	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.005	0.012	22.109	-0.217	-0.217	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.002	-0.008	20.930	0.164	0.164	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.005	-0.001	22.908	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.888	0.934	20.880	13.792	13.792	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.005	0.004	24.746	0.462	0.462	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.956	-0.970	26.852	-10.558	-10.558	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.003	-0.005	26.142	0.203	0.203	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.834	-0.920	29.328	-9.844	-9.844	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.031	0.044	29.701	0.274	0.274	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.870	0.922	30.737	9.743	9.743	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.898	-0.963	27.855	-10.567	-10.567	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.011	0.021	22.549	0.037	0.037	0.000	0.000	0.000	0.000
113	A	114	PRO	0	-0.019	-0.005	23.017	-0.237	-0.237	0.000	0.000	0.000	0.000
114	A	115	LYS	1	1.004	1.007	20.491	12.766	12.766	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.778	-0.884	19.056	-17.627	-17.627	0.000	0.000	0.000	0.000
116	A	117	MET	0	-0.023	-0.004	21.090	0.390	0.390	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.871	-0.915	21.958	-12.707	-12.707	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.013	-0.011	20.051	0.045	0.045	0.000	0.000	0.000	0.000
119	A	120	TYR	0	0.020	0.021	23.236	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.019	-0.025	21.039	-0.319	-0.319	0.000	0.000	0.000	0.000
121	A	122	TYR	0	-0.006	0.010	25.044	0.488	0.488	0.000	0.000	0.000	0.000
122	A	123	TYR	0	-0.003	-0.008	26.254	0.314	0.314	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.985	0.995	21.126	13.476	13.476	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.945	0.993	24.546	11.663	11.663	0.000	0.000	0.000	0.000
125	A	126	ILE	0	0.010	-0.007	19.255	-0.354	-0.354	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.020	0.007	20.803	0.513	0.513	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.873	-0.941	21.275	-13.166	-13.166	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.037	-0.014	15.669	-0.273	-0.273	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.821	0.873	18.586	15.432	15.432	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.068	0.032	16.096	-0.922	-0.922	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.891	0.934	14.022	17.363	17.363	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.003	0.008	15.075	-0.164	-0.164	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.733	-0.805	15.224	-16.816	-16.816	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.036	-0.032	10.534	-3.367	-3.367	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.001	-0.007	11.093	1.596	1.596	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.013	0.006	10.386	-2.875	-2.875	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.005	-0.007	10.822	2.319	2.319	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.001	-0.002	12.197	-1.657	-1.657	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.836	-0.956	14.511	-16.188	-16.188	0.000	0.000	0.000	0.000
140	A	141	PRO	0	-0.028	-0.009	15.038	-1.152	-1.152	0.000	0.000	0.000	0.000
141	A	142	MET	0	0.017	0.026	16.753	-0.424	-0.424	0.000	0.000	0.000	0.000
142	A	143	ILE	0	0.004	0.008	10.557	0.152	0.152	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.051	0.016	14.598	-0.254	-0.254	0.000	0.000	0.000	0.000
144	A	145	THR	0	0.028	0.004	16.106	-0.879	-0.879	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.006	0.010	12.542	-0.363	-0.363	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.007	0.009	14.424	-0.535	-0.535	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.032	0.012	17.032	0.210	0.210	0.000	0.000	0.000	0.000
148	A	149	MET	0	0.030	0.024	10.896	-0.141	-0.141	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.008	-0.018	11.533	-0.681	-0.681	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.913	0.969	13.874	13.962	13.962	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.015	-0.002	14.695	0.737	0.737	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.018	-0.012	9.389	-0.217	-0.217	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.933	-0.959	13.080	-16.437	-16.437	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.888	-0.943	15.964	-14.635	-14.635	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.031	-0.027	12.295	0.204	0.204	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.012	-0.014	10.743	-0.499	-0.499	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.844	0.923	13.365	15.924	15.924	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.011	0.006	15.892	0.751	0.751	0.000	0.000	0.000	0.000
159	A	160	ASN	0	-0.042	-0.019	13.483	-0.807	-0.807	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.029	0.018	10.892	0.776	0.776	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.789	0.900	11.160	20.759	20.759	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.837	0.917	5.898	30.472	30.472	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.002	0.005	6.766	3.225	3.225	0.000	0.000	0.000	0.000
164	A	165	TYR	0	-0.005	-0.009	5.700	-7.828	-7.828	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.012	-0.008	7.019	3.426	3.426	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.002	0.003	8.713	-1.926	-1.926	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.004	0.017	11.503	1.578	1.578	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.059	-0.034	13.494	-0.213	-0.213	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.024	0.008	15.692	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.001	-0.003	11.766	-0.710	-0.710	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.017	0.014	13.793	0.378	0.378	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.864	-0.943	12.793	-20.944	-20.944	0.000	0.000	0.000	0.000
173	A	174	TYR	0	-0.076	-0.049	12.500	-1.746	-1.746	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.026	0.010	12.896	-0.844	-0.844	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.018	-0.005	7.533	-2.141	-2.141	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.019	-0.005	8.251	-2.857	-2.857	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.831	0.925	10.075	16.691	16.691	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.012	-0.007	6.260	0.326	0.326	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.043	-0.035	6.246	-0.836	-0.836	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.923	0.975	9.070	24.025	24.025	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.004	-0.017	7.114	3.142	3.142	0.000	0.000	0.000	0.000
188	A	189	PHE	0	0.028	0.003	5.407	-0.794	-0.794	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.003	-0.008	8.365	2.787	2.787	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.006	-0.002	11.344	-0.151	-0.151	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.004	-0.004	14.209	0.794	0.794	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.027	-0.012	9.653	-1.228	-1.228	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.722	-0.819	14.223	-15.172	-15.172	0.000	0.000	0.000	0.000
194	A	195	PRO	0	0.038	0.020	16.725	-0.908	-0.908	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.958	-0.977	18.517	-13.338	-13.338	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.064	-0.035	18.355	-0.343	-0.343	0.000	0.000	0.000	0.000
197	A	198	ASN	0	0.098	0.050	22.122	0.139	0.139	0.000	0.000	0.000	0.000
198	A	199	ASN	0	0.019	-0.004	25.297	-0.606	-0.606	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.826	0.902	27.149	10.347	10.347	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.041	0.015	22.963	-0.216	-0.216	0.000	0.000	0.000	0.000
201	A	202	TYR	0	-0.054	-0.027	21.907	-0.783	-0.783	0.000	0.000	0.000	0.000
202	A	203	ILE	0	-0.012	-0.013	17.056	0.169	0.169	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.023	0.015	21.103	0.716	0.716	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.032	-0.007	21.611	-0.510	-0.510	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.005	0.013	21.075	0.414	0.414	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.007	-0.019	21.008	0.058	0.058	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.015	0.018	24.255	0.507	0.507	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.778	-0.891	24.101	-13.121	-13.121	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.004	-0.014	21.600	0.206	0.206	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.023	-0.009	23.591	0.030	0.030	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.826	-0.920	25.942	-10.503	-10.503	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.756	0.864	26.066	11.811	11.811	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.006	0.001	25.474	0.158	0.158	0.000	0.000	0.000	0.000
214	A	215	PHE	0	-0.091	-0.075	25.786	0.230	0.230	0.000	0.000	0.000	0.000
215	A	216	GLY	-1	-0.800	-0.855	30.525	-9.612	-9.612	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)