FMO DATABASE

FMODB ID: 2M3LR

Calculation Name: 4A7X-A-Xray547

Preferred Name:

Target Type:

Ligand Name: uridine-5'-diphosphate

Ligand 3-letter code: UDP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4A7X

Chain ID: A

ChEMBL ID:

UniProt ID: P56106

Base Structure: X-ray

Registration Date: 2025-10-05

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	234
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2817711.645156
FMO2-HF: Nuclear repulsion	2728380.449073
FMO2-HF: Total energy	-89331.196084
FMO2-MP2: Total energy	-89591.442226

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:7:ASN)

Summations of interaction energy for fragment #1(A:7:ASN)

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.
-261.253	-258.187	16.804	-11.404	-8.463	-0.138

Interaction energy analysis for fragmet #1(A:7:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.752 / q_NPA : 0.854

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	9	ARG	1	0.832	0.918	3.767	41.200	42.535	0.014	-0.552	-0.797	0.002
40	A	46	ASP	-1	-0.900	-0.933	3.581	-50.042	-49.673	0.005	-0.125	-0.249	-0.001
41	A	47	ILE	0	-0.080	-0.037	2.062	-38.391	-36.318	3.289	-2.922	-2.439	-0.045
42	A	48	GLU	-1	-0.787	-0.874	1.777	-107.738	-108.455	13.497	-7.801	-4.978	-0.094
43	A	49	VAL	0	0.011	0.000	4.905	4.752	4.758	-0.001	-0.004	0.000	0.000
4	A	10	VAL	0	0.009	-0.001	5.702	6.676	6.676	0.000	0.000	0.000	0.000
5	A	11	LEU	0	-0.006	0.007	9.168	-0.013	-0.013	0.000	0.000	0.000	0.000
6	A	12	VAL	0	-0.001	0.003	12.327	1.220	1.220	0.000	0.000	0.000	0.000
7	A	13	LYS	1	0.838	0.914	14.777	14.413	14.413	0.000	0.000	0.000	0.000
8	A	14	PHE	0	0.070	0.018	16.937	0.600	0.600	0.000	0.000	0.000	0.000
9	A	15	SER	0	-0.089	-0.078	21.310	0.098	0.098	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.047	0.021	24.781	-0.282	-0.282	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.821	-0.915	26.833	-11.020	-11.020	0.000	0.000	0.000	0.000
12	A	18	ALA	0	-0.067	-0.023	23.806	0.152	0.152	0.000	0.000	0.000	0.000
13	A	19	LEU	0	0.017	0.004	22.460	-0.247	-0.247	0.000	0.000	0.000	0.000
14	A	20	ALA	0	-0.015	0.001	26.255	0.171	0.171	0.000	0.000	0.000	0.000
15	A	21	GLY	0	0.009	0.012	29.338	0.235	0.235	0.000	0.000	0.000	0.000
16	A	22	ASP	-1	-0.932	-0.966	30.633	-9.320	-9.320	0.000	0.000	0.000	0.000
17	A	23	ASN	0	-0.028	-0.005	34.170	0.385	0.385	0.000	0.000	0.000	0.000
18	A	24	GLN	0	-0.029	-0.030	33.521	-0.363	-0.363	0.000	0.000	0.000	0.000
19	A	25	PHE	0	-0.034	-0.017	33.662	-0.164	-0.164	0.000	0.000	0.000	0.000
20	A	26	GLY	0	0.011	0.013	32.881	0.117	0.117	0.000	0.000	0.000	0.000
21	A	27	ILE	0	-0.021	-0.021	27.075	-0.320	-0.320	0.000	0.000	0.000	0.000
22	A	28	ASP	-1	-0.825	-0.894	29.217	-10.208	-10.208	0.000	0.000	0.000	0.000
23	A	29	ILE	0	0.029	-0.008	27.752	-0.449	-0.449	0.000	0.000	0.000	0.000
24	A	30	HIS	0	0.010	0.015	26.719	-0.443	-0.443	0.000	0.000	0.000	0.000
25	A	31	VAL	0	-0.022	-0.023	25.253	-0.493	-0.493	0.000	0.000	0.000	0.000
26	A	32	LEU	0	-0.016	-0.003	22.955	-0.644	-0.644	0.000	0.000	0.000	0.000
27	A	33	ASP	-1	-0.790	-0.876	21.953	-14.029	-14.029	0.000	0.000	0.000	0.000
28	A	34	HIS	0	-0.041	-0.023	21.436	-0.493	-0.493	0.000	0.000	0.000	0.000
29	A	35	ILE	0	-0.014	-0.017	18.808	-0.847	-0.847	0.000	0.000	0.000	0.000
30	A	36	ALA	0	0.015	0.006	17.720	-1.202	-1.202	0.000	0.000	0.000	0.000
31	A	37	LYS	1	0.824	0.882	16.559	12.336	12.336	0.000	0.000	0.000	0.000
32	A	38	GLU	-1	-0.815	-0.904	16.200	-17.290	-17.290	0.000	0.000	0.000	0.000
33	A	39	ILE	0	-0.016	0.000	12.467	-1.617	-1.617	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.905	0.955	11.837	16.075	16.075	0.000	0.000	0.000	0.000
35	A	41	SER	0	-0.045	-0.030	11.884	-1.726	-1.726	0.000	0.000	0.000	0.000
36	A	42	LEU	0	-0.014	-0.012	8.455	-1.167	-1.167	0.000	0.000	0.000	0.000
37	A	43	VAL	0	0.026	0.019	7.404	-4.122	-4.122	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.934	-0.973	7.932	-23.554	-23.554	0.000	0.000	0.000	0.000
39	A	45	ASN	0	-0.071	-0.041	7.723	2.412	2.412	0.000	0.000	0.000	0.000
44	A	50	GLY	0	0.053	0.032	8.708	2.062	2.062	0.000	0.000	0.000	0.000
45	A	51	ILE	0	-0.006	-0.010	11.308	0.671	0.671	0.000	0.000	0.000	0.000
46	A	52	VAL	0	-0.011	-0.005	14.886	0.635	0.635	0.000	0.000	0.000	0.000
47	A	53	ILE	0	0.031	0.016	18.406	0.046	0.046	0.000	0.000	0.000	0.000
48	A	54	GLY	0	0.004	-0.002	21.714	0.331	0.331	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.049	0.012	25.254	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	56	GLY	0	-0.027	-0.013	28.451	0.343	0.343	0.000	0.000	0.000	0.000
51	A	57	ASN	0	-0.007	0.013	28.440	0.223	0.223	0.000	0.000	0.000	0.000
52	A	58	ILE	0	-0.012	0.009	29.792	0.243	0.243	0.000	0.000	0.000	0.000
53	A	59	ILE	0	0.011	-0.006	32.493	0.402	0.402	0.000	0.000	0.000	0.000
54	A	60	ARG	1	0.995	0.996	29.911	9.757	9.757	0.000	0.000	0.000	0.000
55	A	61	GLY	0	0.077	0.040	33.705	0.285	0.285	0.000	0.000	0.000	0.000
56	A	62	VAL	0	-0.029	-0.031	35.357	0.248	0.248	0.000	0.000	0.000	0.000
57	A	63	SER	0	0.001	0.000	37.387	0.142	0.142	0.000	0.000	0.000	0.000
58	A	64	ALA	0	0.021	0.019	38.397	0.192	0.192	0.000	0.000	0.000	0.000
59	A	65	ALA	0	-0.008	-0.013	39.744	0.198	0.198	0.000	0.000	0.000	0.000
60	A	66	GLN	0	-0.065	-0.026	41.141	0.272	0.272	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.022	0.021	43.863	0.154	0.154	0.000	0.000	0.000	0.000
62	A	68	GLY	0	-0.012	-0.003	45.645	0.165	0.165	0.000	0.000	0.000	0.000
63	A	69	ILE	0	-0.002	-0.005	45.836	0.055	0.055	0.000	0.000	0.000	0.000
64	A	70	ILE	0	-0.032	-0.002	40.009	-0.059	-0.059	0.000	0.000	0.000	0.000
65	A	71	ARG	1	0.988	0.984	41.250	7.655	7.655	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.953	0.970	36.561	8.138	8.138	0.000	0.000	0.000	0.000
67	A	73	THR	0	0.092	0.040	35.680	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	74	SER	0	-0.018	0.001	35.493	-0.152	-0.152	0.000	0.000	0.000	0.000
69	A	75	GLY	0	0.045	0.019	36.344	-0.111	-0.111	0.000	0.000	0.000	0.000
70	A	76	ASP	-1	-0.858	-0.940	32.148	-9.586	-9.586	0.000	0.000	0.000	0.000
71	A	77	TYR	0	-0.006	-0.010	30.900	-0.216	-0.216	0.000	0.000	0.000	0.000
72	A	78	MET	0	-0.037	-0.005	31.984	-0.138	-0.138	0.000	0.000	0.000	0.000
73	A	79	GLY	0	0.025	0.011	31.111	-0.174	-0.174	0.000	0.000	0.000	0.000
74	A	80	MET	0	-0.010	-0.001	27.069	-0.463	-0.463	0.000	0.000	0.000	0.000
75	A	81	LEU	0	0.037	0.029	27.403	-0.432	-0.432	0.000	0.000	0.000	0.000
76	A	82	ALA	0	0.010	0.017	28.720	-0.218	-0.218	0.000	0.000	0.000	0.000
77	A	83	THR	0	-0.066	-0.047	23.899	-0.384	-0.384	0.000	0.000	0.000	0.000
78	A	84	VAL	0	0.017	0.008	24.014	-0.614	-0.614	0.000	0.000	0.000	0.000
79	A	85	ILE	0	-0.002	0.009	24.981	-0.256	-0.256	0.000	0.000	0.000	0.000
80	A	86	ASN	0	-0.013	-0.027	24.288	0.055	0.055	0.000	0.000	0.000	0.000
81	A	87	ALA	0	-0.017	-0.008	20.658	-0.432	-0.432	0.000	0.000	0.000	0.000
82	A	88	VAL	0	0.019	0.005	21.052	-0.599	-0.599	0.000	0.000	0.000	0.000
83	A	89	ALA	0	0.006	0.008	23.180	-0.183	-0.183	0.000	0.000	0.000	0.000
84	A	90	MET	0	-0.011	-0.009	18.372	-0.192	-0.192	0.000	0.000	0.000	0.000
85	A	91	GLN	0	0.051	0.019	18.690	-1.224	-1.224	0.000	0.000	0.000	0.000
86	A	92	GLU	-1	-0.919	-0.957	19.766	-13.321	-13.321	0.000	0.000	0.000	0.000
87	A	93	ALA	0	-0.028	-0.015	21.373	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	94	LEU	0	-0.034	-0.016	15.204	-0.346	-0.346	0.000	0.000	0.000	0.000
89	A	95	GLU	-1	-0.837	-0.897	17.801	-17.586	-17.586	0.000	0.000	0.000	0.000
90	A	96	HIS	0	-0.024	0.005	19.489	0.247	0.247	0.000	0.000	0.000	0.000
91	A	97	ILE	0	-0.081	-0.033	17.252	0.373	0.373	0.000	0.000	0.000	0.000
92	A	98	GLY	0	-0.027	-0.014	18.437	-0.569	-0.569	0.000	0.000	0.000	0.000
93	A	99	LEU	0	-0.032	-0.012	12.495	-1.196	-1.196	0.000	0.000	0.000	0.000
94	A	100	ASP	-1	-0.761	-0.855	13.668	-19.696	-19.696	0.000	0.000	0.000	0.000
95	A	101	THR	0	-0.078	-0.068	13.180	-1.982	-1.982	0.000	0.000	0.000	0.000
96	A	102	ARG	1	0.873	0.916	14.838	19.652	19.652	0.000	0.000	0.000	0.000
97	A	103	VAL	0	0.026	0.035	16.024	-0.721	-0.721	0.000	0.000	0.000	0.000
98	A	104	GLN	0	-0.001	-0.022	15.364	0.070	0.070	0.000	0.000	0.000	0.000
99	A	105	SER	0	-0.004	-0.019	18.400	-0.174	-0.174	0.000	0.000	0.000	0.000
100	A	106	ALA	0	-0.035	-0.024	21.722	0.066	0.066	0.000	0.000	0.000	0.000
101	A	107	ILE	0	-0.038	-0.019	23.212	0.547	0.547	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.851	-0.901	25.902	-11.853	-11.853	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.010	-0.001	26.323	0.516	0.516	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.982	0.982	26.553	10.201	10.201	0.000	0.000	0.000	0.000
105	A	111	GLU	-1	-0.956	-0.966	26.907	-10.128	-10.128	0.000	0.000	0.000	0.000
106	A	112	ILE	0	-0.043	-0.007	25.613	0.049	0.049	0.000	0.000	0.000	0.000
107	A	113	CYS	0	-0.077	-0.030	21.904	-0.480	-0.480	0.000	0.000	0.000	0.000
108	A	114	GLU	-1	-0.729	-0.830	17.782	-17.503	-17.503	0.000	0.000	0.000	0.000
109	A	115	SER	0	-0.014	-0.039	21.262	-0.188	-0.188	0.000	0.000	0.000	0.000
110	A	116	TYR	0	-0.089	-0.058	15.644	-0.937	-0.937	0.000	0.000	0.000	0.000
111	A	117	ILE	0	-0.038	-0.025	18.061	0.644	0.644	0.000	0.000	0.000	0.000
112	A	118	TYR	0	0.030	0.023	13.527	-0.667	-0.667	0.000	0.000	0.000	0.000
113	A	119	ARG	1	1.002	0.986	13.941	15.724	15.724	0.000	0.000	0.000	0.000
114	A	120	LYS	1	0.797	0.904	14.236	16.905	16.905	0.000	0.000	0.000	0.000
115	A	121	ALA	0	0.045	0.013	13.005	-1.190	-1.190	0.000	0.000	0.000	0.000
116	A	122	ILE	0	0.030	0.022	8.785	-1.713	-1.713	0.000	0.000	0.000	0.000
117	A	123	ARG	1	0.937	0.967	8.758	18.801	18.801	0.000	0.000	0.000	0.000
118	A	124	HIS	0	-0.104	-0.060	10.173	-1.458	-1.458	0.000	0.000	0.000	0.000
119	A	125	LEU	0	0.019	0.017	6.227	-0.412	-0.412	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.910	-0.964	5.185	-43.441	-43.441	0.000	0.000	0.000	0.000
121	A	127	LYS	0	-0.078	-0.027	6.256	0.231	0.231	0.000	0.000	0.000	0.000
122	A	128	GLY	0	0.033	0.023	6.419	2.627	2.627	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.758	0.868	7.400	25.870	25.870	0.000	0.000	0.000	0.000
124	A	130	VAL	0	0.013	0.009	9.194	-2.297	-2.297	0.000	0.000	0.000	0.000
125	A	131	VAL	0	-0.040	-0.022	10.688	2.233	2.233	0.000	0.000	0.000	0.000
126	A	132	ILE	0	0.008	0.002	12.899	-0.127	-0.127	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.000	-0.010	12.909	0.904	0.904	0.000	0.000	0.000	0.000
128	A	134	GLY	0	0.034	0.023	18.181	0.606	0.606	0.000	0.000	0.000	0.000
129	A	135	ALA	0	0.000	-0.009	21.823	-0.058	-0.058	0.000	0.000	0.000	0.000
130	A	136	GLY	0	0.018	0.011	21.256	0.365	0.365	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.003	-0.019	20.848	-0.528	-0.528	0.000	0.000	0.000	0.000
132	A	138	GLY	0	0.033	0.018	23.146	0.217	0.217	0.000	0.000	0.000	0.000
133	A	139	ASN	0	-0.017	-0.010	26.610	0.884	0.884	0.000	0.000	0.000	0.000
134	A	140	PRO	0	-0.038	-0.031	28.662	-0.129	-0.129	0.000	0.000	0.000	0.000
135	A	141	PHE	0	-0.027	-0.014	31.266	0.134	0.134	0.000	0.000	0.000	0.000
136	A	142	PHE	0	0.009	0.018	25.534	0.003	0.003	0.000	0.000	0.000	0.000
137	A	143	THR	0	0.001	-0.014	26.607	-0.178	-0.178	0.000	0.000	0.000	0.000
138	A	144	THR	0	0.003	-0.019	22.464	-0.203	-0.203	0.000	0.000	0.000	0.000
139	A	145	ASP	-1	-0.729	-0.844	22.232	-13.812	-13.812	0.000	0.000	0.000	0.000
140	A	146	THR	0	0.024	0.013	21.668	-0.746	-0.746	0.000	0.000	0.000	0.000
141	A	147	ALA	0	-0.027	-0.019	21.950	-0.498	-0.498	0.000	0.000	0.000	0.000
142	A	148	ALA	0	-0.004	-0.007	18.251	-0.703	-0.703	0.000	0.000	0.000	0.000
143	A	149	THR	0	0.011	-0.004	17.132	-1.349	-1.349	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.002	0.003	17.578	-0.711	-0.711	0.000	0.000	0.000	0.000
145	A	151	ARG	1	0.831	0.907	15.653	16.051	16.051	0.000	0.000	0.000	0.000
146	A	152	ALA	0	0.019	0.011	13.135	-1.529	-1.529	0.000	0.000	0.000	0.000
147	A	153	ILE	0	0.024	0.017	12.733	-2.095	-2.095	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.848	-0.894	13.964	-17.971	-17.971	0.000	0.000	0.000	0.000
149	A	155	ILE	0	-0.050	-0.031	9.539	-0.266	-0.266	0.000	0.000	0.000	0.000
150	A	156	GLY	0	-0.014	0.007	9.518	-3.528	-3.528	0.000	0.000	0.000	0.000
151	A	157	SER	0	-0.063	-0.041	8.435	-4.393	-4.393	0.000	0.000	0.000	0.000
152	A	158	ASP	-1	-0.851	-0.930	5.855	-38.511	-38.511	0.000	0.000	0.000	0.000
153	A	159	LEU	0	-0.049	-0.033	9.101	2.501	2.501	0.000	0.000	0.000	0.000
154	A	160	ILE	0	-0.014	0.002	12.118	-1.528	-1.528	0.000	0.000	0.000	0.000
155	A	161	ILE	0	0.001	-0.002	12.084	1.011	1.011	0.000	0.000	0.000	0.000
156	A	162	LYS	1	0.776	0.863	16.079	12.882	12.882	0.000	0.000	0.000	0.000
157	A	163	ALA	0	0.035	0.017	18.618	0.434	0.434	0.000	0.000	0.000	0.000
158	A	164	THR	0	-0.034	-0.020	20.301	0.832	0.832	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.974	0.974	24.013	9.852	9.852	0.000	0.000	0.000	0.000
160	A	166	VAL	0	-0.009	-0.006	25.950	0.388	0.388	0.000	0.000	0.000	0.000
161	A	167	ASP	-1	-0.821	-0.920	24.651	-12.377	-12.377	0.000	0.000	0.000	0.000
162	A	168	GLY	0	-0.012	-0.011	23.805	-0.521	-0.521	0.000	0.000	0.000	0.000
163	A	169	ILE	0	0.012	0.014	23.323	0.227	0.227	0.000	0.000	0.000	0.000
164	A	170	TYR	0	-0.036	-0.029	26.730	-0.106	-0.106	0.000	0.000	0.000	0.000
165	A	171	ASP	-1	-0.829	-0.917	30.335	-9.180	-9.180	0.000	0.000	0.000	0.000
166	A	172	LYS	0	-0.052	-0.030	33.256	0.282	0.282	0.000	0.000	0.000	0.000
167	A	173	ASP	-1	-0.830	-0.924	34.070	-9.253	-9.253	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.011	-0.001	31.687	0.272	0.272	0.000	0.000	0.000	0.000
169	A	175	ASN	0	-0.118	-0.058	35.035	0.283	0.283	0.000	0.000	0.000	0.000
170	A	176	LYS	1	0.924	0.973	37.016	7.940	7.940	0.000	0.000	0.000	0.000
171	A	177	PHE	0	-0.029	-0.009	38.194	0.297	0.297	0.000	0.000	0.000	0.000
172	A	178	LYS	1	0.973	0.983	38.097	7.167	7.167	0.000	0.000	0.000	0.000
173	A	179	ASP	-1	-0.928	-0.972	38.469	-8.008	-8.008	0.000	0.000	0.000	0.000
174	A	180	ALA	0	0.001	0.019	34.582	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	181	LYS	1	0.910	0.955	29.025	10.004	10.004	0.000	0.000	0.000	0.000
176	A	182	LYS	1	0.840	0.921	23.573	12.267	12.267	0.000	0.000	0.000	0.000
177	A	183	LEU	0	0.027	0.014	27.566	0.042	0.042	0.000	0.000	0.000	0.000
178	A	184	ASP	-1	-0.847	-0.908	23.903	-11.777	-11.777	0.000	0.000	0.000	0.000
179	A	185	THR	0	-0.095	-0.066	21.051	-0.842	-0.842	0.000	0.000	0.000	0.000
180	A	186	LEU	0	0.019	0.025	22.969	0.498	0.498	0.000	0.000	0.000	0.000
181	A	187	SER	0	-0.022	-0.029	22.932	-0.563	-0.563	0.000	0.000	0.000	0.000
182	A	188	TYR	0	0.009	-0.048	17.947	0.321	0.321	0.000	0.000	0.000	0.000
183	A	189	ASN	0	-0.002	-0.003	24.400	0.021	0.021	0.000	0.000	0.000	0.000
184	A	190	ASP	-1	-0.810	-0.883	27.712	-10.191	-10.191	0.000	0.000	0.000	0.000
185	A	191	ALA	0	-0.035	-0.023	26.099	0.234	0.234	0.000	0.000	0.000	0.000
186	A	192	LEU	0	-0.041	-0.005	27.100	-0.054	-0.054	0.000	0.000	0.000	0.000
187	A	193	ILE	0	-0.063	-0.024	30.202	0.312	0.312	0.000	0.000	0.000	0.000
188	A	194	GLY	0	-0.005	0.011	32.315	0.318	0.318	0.000	0.000	0.000	0.000
189	A	195	ASP	-1	-0.928	-0.969	33.343	-8.459	-8.459	0.000	0.000	0.000	0.000
190	A	196	ILE	0	-0.101	-0.030	29.125	-0.084	-0.084	0.000	0.000	0.000	0.000
191	A	197	GLU	-1	-0.862	-0.929	30.089	-10.558	-10.558	0.000	0.000	0.000	0.000
192	A	198	VAL	0	-0.046	-0.021	24.013	-0.338	-0.338	0.000	0.000	0.000	0.000
193	A	199	MET	0	-0.075	-0.039	19.899	-0.577	-0.577	0.000	0.000	0.000	0.000
194	A	200	ASP	-1	-0.703	-0.811	26.199	-11.390	-11.390	0.000	0.000	0.000	0.000
195	A	201	ASP	-1	-0.780	-0.901	27.193	-10.556	-10.556	0.000	0.000	0.000	0.000
196	A	202	THR	0	-0.073	-0.036	27.028	-0.120	-0.120	0.000	0.000	0.000	0.000
197	A	203	ALA	0	-0.015	-0.003	23.091	-0.437	-0.437	0.000	0.000	0.000	0.000
198	A	204	ILE	0	0.026	0.018	23.010	-0.769	-0.769	0.000	0.000	0.000	0.000
199	A	205	SER	0	-0.010	-0.012	23.484	-0.234	-0.234	0.000	0.000	0.000	0.000
200	A	206	LEU	0	-0.029	-0.015	21.684	-0.304	-0.304	0.000	0.000	0.000	0.000
201	A	207	ALA	0	0.019	0.007	19.244	-0.671	-0.671	0.000	0.000	0.000	0.000
202	A	208	LYS	1	0.920	0.963	19.158	10.833	10.833	0.000	0.000	0.000	0.000
203	A	209	ASP	-1	-0.951	-0.971	20.715	-12.607	-12.607	0.000	0.000	0.000	0.000
204	A	210	ASN	0	-0.128	-0.081	17.199	-0.361	-0.361	0.000	0.000	0.000	0.000
205	A	211	LYS	1	0.900	0.956	16.116	13.709	13.709	0.000	0.000	0.000	0.000
206	A	212	LEU	0	0.031	0.043	13.327	-0.876	-0.876	0.000	0.000	0.000	0.000
207	A	213	PRO	0	-0.004	0.004	13.019	1.133	1.133	0.000	0.000	0.000	0.000
208	A	214	ILE	0	0.028	0.016	15.549	-0.960	-0.960	0.000	0.000	0.000	0.000
209	A	215	VAL	0	-0.016	-0.007	15.246	0.614	0.614	0.000	0.000	0.000	0.000
210	A	216	VAL	0	0.009	0.017	18.118	-0.142	-0.142	0.000	0.000	0.000	0.000
211	A	217	CYS	0	0.003	-0.006	18.286	-0.156	-0.156	0.000	0.000	0.000	0.000
212	A	218	ASN	0	0.036	0.036	20.899	-0.095	-0.095	0.000	0.000	0.000	0.000
213	A	219	MET	0	0.021	0.013	16.596	-0.504	-0.504	0.000	0.000	0.000	0.000
214	A	220	PHE	0	0.012	0.019	20.860	-0.078	-0.078	0.000	0.000	0.000	0.000
215	A	221	LYS	1	0.853	0.913	22.183	12.138	12.138	0.000	0.000	0.000	0.000
216	A	222	LYS	1	0.922	0.961	20.304	13.587	13.587	0.000	0.000	0.000	0.000
217	A	223	GLY	0	0.008	0.011	16.779	0.333	0.333	0.000	0.000	0.000	0.000
218	A	224	ASN	0	-0.057	-0.033	16.695	-0.680	-0.680	0.000	0.000	0.000	0.000
219	A	225	LEU	0	0.028	0.018	13.261	-0.349	-0.349	0.000	0.000	0.000	0.000
220	A	226	LEU	0	0.035	0.019	10.250	-1.182	-1.182	0.000	0.000	0.000	0.000
221	A	227	GLN	0	-0.030	-0.024	12.368	-1.148	-1.148	0.000	0.000	0.000	0.000
222	A	228	VAL	0	0.002	0.015	14.272	-0.314	-0.314	0.000	0.000	0.000	0.000
223	A	229	ILE	0	0.014	0.005	8.364	-0.294	-0.294	0.000	0.000	0.000	0.000
224	A	230	LYS	1	0.859	0.935	8.339	25.304	25.304	0.000	0.000	0.000	0.000
225	A	231	HIS	0	-0.010	-0.012	9.557	-0.464	-0.464	0.000	0.000	0.000	0.000
226	A	232	GLN	0	-0.027	0.000	10.322	-0.389	-0.389	0.000	0.000	0.000	0.000
227	A	233	GLN	0	-0.022	-0.014	14.065	1.666	1.666	0.000	0.000	0.000	0.000
228	A	234	GLY	0	0.020	0.009	17.190	-0.507	-0.507	0.000	0.000	0.000	0.000
229	A	235	VAL	0	-0.074	-0.042	19.917	0.553	0.553	0.000	0.000	0.000	0.000
230	A	236	PHE	0	0.025	0.013	17.519	-0.489	-0.489	0.000	0.000	0.000	0.000
231	A	237	SER	0	0.010	-0.007	20.988	0.622	0.622	0.000	0.000	0.000	0.000
232	A	238	MET	0	-0.036	-0.017	14.677	-0.585	-0.585	0.000	0.000	0.000	0.000
233	A	239	VAL	0	0.008	0.013	19.762	0.731	0.731	0.000	0.000	0.000	0.000
234	A	240	LYS	0	0.085	0.045	16.579	0.188	0.188	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASN)