FMO DATABASE

FMODB ID: QM88Y

Calculation Name: 2PRZ-B-Xray547

Preferred Name:

Target Type:

Ligand Name: orotidine-5'-monophosphate

Ligand 3-letter code: OMP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PRZ

Chain ID: B

ChEMBL ID:

UniProt ID: P13298

Base Structure: X-ray

Registration Date: 2025-10-04

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	223
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2603087.84696
FMO2-HF: Nuclear repulsion	2518766.490726
FMO2-HF: Total energy	-84321.356234
FMO2-MP2: Total energy	-84570.990846

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:ILE)

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

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.
-86.063	-76.316	5.938	-5.191	-10.492	-0.05

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.839 / q_NPA : 0.919

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	LEU	0	-0.007	-0.020	2.623	-5.945	-1.973	1.259	-2.078	-3.152	-0.020
4	A	5	GLU	-1	-0.860	-0.931	4.573	-23.964	-23.860	-0.001	-0.017	-0.085	0.000
195	A	196	ILE	0	0.031	0.010	2.469	-3.161	-1.779	1.189	-0.495	-2.076	-0.005
196	A	197	HIS	0	0.008	0.007	2.918	-8.166	-5.607	0.640	-0.940	-2.258	-0.007
197	A	198	ILE	0	-0.003	0.005	3.652	0.889	0.887	0.007	0.059	-0.064	0.000
199	A	200	THR	0	-0.071	-0.047	2.106	-9.912	-8.260	2.845	-1.697	-2.800	-0.018
200	A	201	TYR	0	-0.042	-0.055	4.462	0.976	1.056	-0.001	-0.023	-0.057	0.000
5	A	6	ASP	-1	-0.891	-0.944	8.179	-21.753	-21.753	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.012	-0.006	10.507	0.853	0.853	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.002	-0.009	5.889	-1.986	-1.986	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.914	0.974	7.686	32.331	32.331	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.001	-0.003	9.798	1.524	1.524	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.007	0.002	11.443	1.247	1.247	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.011	-0.010	7.320	0.933	0.933	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.759	-0.816	11.848	-19.494	-19.494	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.013	-0.017	14.423	1.266	1.266	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.013	-0.004	14.091	0.879	0.879	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.023	-0.001	13.339	0.564	0.564	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.945	-0.965	17.117	-13.342	-13.342	0.000	0.000	0.000	0.000
17	A	18	CYS	0	-0.069	-0.014	19.814	0.537	0.537	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.029	-0.026	20.308	0.415	0.415	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.010	0.005	17.763	0.189	0.189	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.029	-0.003	12.142	-0.087	-0.087	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.920	0.959	16.252	13.392	13.392	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.072	0.034	12.682	-0.403	-0.403	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.009	-0.006	18.284	0.745	0.745	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.001	-0.001	20.901	-0.413	-0.413	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.050	-0.026	19.961	0.467	0.467	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.887	0.951	22.501	10.324	10.324	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.014	0.005	18.802	0.115	0.115	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.915	0.951	23.135	11.782	11.782	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.010	0.001	21.753	0.390	0.390	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.005	0.005	24.892	0.067	0.067	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.806	0.898	18.482	14.607	14.607	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.843	-0.918	23.204	-11.267	-11.267	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.014	-0.019	17.879	-0.735	-0.735	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.006	0.009	16.372	0.506	0.506	0.000	0.000	0.000	0.000
35	A	36	TYR	0	0.051	0.008	12.578	-0.476	-0.476	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.021	0.013	16.973	0.251	0.251	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.072	0.023	13.013	-0.435	-0.435	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.011	-0.006	16.797	0.452	0.452	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.068	0.031	17.044	0.119	0.119	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.055	-0.028	19.725	0.277	0.277	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.023	-0.006	21.554	0.611	0.611	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.000	-0.001	16.150	0.131	0.131	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.019	-0.014	21.945	0.161	0.161	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.062	0.034	25.282	0.381	0.381	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.029	0.009	25.404	-0.331	-0.331	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.951	0.981	21.649	13.058	13.058	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.002	0.013	20.241	-0.482	-0.482	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.039	0.016	20.863	-0.551	-0.551	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.008	0.009	22.318	-0.341	-0.341	0.000	0.000	0.000	0.000
50	A	51	ASN	0	0.004	0.008	16.404	-0.670	-0.670	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.045	0.024	17.170	-0.606	-0.606	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.010	-0.010	18.112	-0.489	-0.489	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.004	-0.021	17.913	0.099	0.099	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.004	0.003	13.806	-0.455	-0.455	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.018	-0.017	14.560	-0.774	-0.774	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.001	0.004	16.563	-0.161	-0.161	0.000	0.000	0.000	0.000
57	A	58	ILE	0	0.005	0.002	13.466	0.105	0.105	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.029	0.025	12.425	-0.200	-0.200	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.013	-0.010	13.605	0.107	0.107	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.039	-0.008	16.933	0.434	0.434	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.010	-0.008	9.772	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.058	-0.038	14.203	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.868	-0.944	15.073	-13.831	-13.831	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.056	0.006	18.248	0.927	0.927	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.914	0.945	20.020	11.101	11.101	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.021	-0.002	21.573	0.073	0.073	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.782	-0.855	25.573	-9.515	-9.515	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.027	-0.019	27.908	0.200	0.200	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.001	0.016	22.863	-0.307	-0.307	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.020	0.001	25.330	0.399	0.399	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.033	0.019	24.694	-0.531	-0.531	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.024	0.003	24.282	0.528	0.528	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.026	0.003	27.189	-0.146	-0.146	0.000	0.000	0.000	0.000
74	A	75	TYR	0	-0.032	-0.054	29.418	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.975	0.967	24.057	11.659	11.659	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.111	0.061	24.165	-0.296	-0.296	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.030	-0.003	25.161	-0.076	-0.076	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.001	-0.002	25.782	0.057	0.057	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.000	0.006	20.730	-0.057	-0.057	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.059	0.019	23.866	-0.193	-0.193	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.001	0.007	25.485	0.042	0.042	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.032	-0.025	22.754	0.036	0.036	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.020	0.014	20.512	-0.164	-0.164	0.000	0.000	0.000	0.000
84	A	85	CYS	0	-0.053	0.000	23.173	0.043	0.043	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.018	0.006	26.055	0.080	0.080	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.859	0.923	21.832	12.005	12.005	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.009	0.000	20.255	-0.184	-0.184	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.008	0.013	23.890	0.050	0.050	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.895	-0.932	26.171	-10.690	-10.690	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.046	-0.033	19.948	0.015	0.015	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.023	0.016	22.805	-0.357	-0.357	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.007	0.014	23.622	0.119	0.119	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.004	-0.015	27.244	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.801	0.910	21.300	13.227	13.227	0.000	0.000	0.000	0.000
95	A	96	PHE	0	0.013	-0.006	21.380	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.049	-0.036	27.218	0.294	0.294	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.031	-0.012	30.712	0.319	0.319	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.030	0.015	25.235	0.107	0.107	0.000	0.000	0.000	0.000
99	A	100	GLN	0	0.019	0.018	29.468	0.191	0.191	0.000	0.000	0.000	0.000
100	A	101	TYR	0	0.008	-0.001	28.210	-0.357	-0.357	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.016	0.006	29.036	0.368	0.368	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.001	0.004	29.070	-0.374	-0.374	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.029	0.003	30.652	-0.055	-0.055	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.859	0.935	33.054	7.462	7.462	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.884	0.954	29.551	9.548	9.548	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.817	-0.912	35.895	-7.198	-7.198	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.047	0.018	39.727	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.806	0.881	41.481	7.113	7.113	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.829	-0.919	41.632	-6.994	-6.994	0.000	0.000	0.000	0.000
110	A	111	HIS	0	0.027	0.028	38.523	-0.255	-0.255	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.028	0.028	40.251	0.148	0.148	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.856	-0.930	37.571	-7.655	-7.655	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.002	-0.006	39.955	0.005	0.005	0.000	0.000	0.000	0.000
114	A	115	GLY	0	-0.039	-0.017	40.587	0.168	0.168	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.058	-0.031	35.885	-0.151	-0.151	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.018	0.018	33.273	-0.334	-0.334	0.000	0.000	0.000	0.000
117	A	118	VAL	0	-0.044	-0.022	34.525	0.244	0.244	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.032	0.008	33.967	-0.329	-0.329	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.029	-0.035	35.561	0.291	0.291	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.033	0.016	35.466	-0.206	-0.206	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.016	-0.021	31.138	-0.126	-0.126	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.877	-0.929	33.261	-7.761	-7.761	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.061	-0.034	33.855	0.005	0.005	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.856	0.952	31.062	8.488	8.488	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.821	0.882	26.430	9.800	9.800	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.004	-0.011	25.611	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.007	0.022	19.056	-0.294	-0.294	0.000	0.000	0.000	0.000
128	A	129	ILE	0	0.000	-0.007	21.369	0.324	0.324	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.034	-0.012	19.444	-0.665	-0.665	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.836	-0.943	19.297	-12.263	-12.263	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.909	-0.952	18.573	-14.433	-14.433	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.028	-0.023	14.886	-1.158	-1.158	0.000	0.000	0.000	0.000
133	A	134	MET	0	-0.026	0.018	14.778	0.762	0.762	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.001	-0.014	15.144	-0.696	-0.696	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.024	0.012	17.108	-0.346	-0.346	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.035	0.003	19.130	0.334	0.334	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.055	-0.026	20.114	0.128	0.128	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.043	0.022	22.273	0.360	0.360	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.065	0.034	18.905	0.319	0.319	0.000	0.000	0.000	0.000
140	A	141	ASN	0	0.008	-0.003	22.402	0.248	0.248	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.908	-0.966	25.085	-10.220	-10.220	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.022	-0.011	24.756	0.362	0.362	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.024	-0.002	21.711	0.165	0.165	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.891	-0.948	27.052	-9.240	-9.240	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.069	-0.028	29.886	0.338	0.338	0.000	0.000	0.000	0.000
146	A	147	ILE	0	-0.004	-0.003	26.675	0.242	0.242	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.030	0.002	30.670	0.253	0.253	0.000	0.000	0.000	0.000
148	A	149	ASN	0	-0.016	-0.012	32.112	0.319	0.319	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.034	-0.017	33.562	0.251	0.251	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.930	0.974	34.101	7.687	7.687	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.019	0.024	30.829	0.049	0.049	0.000	0.000	0.000	0.000
152	A	153	GLN	0	-0.009	-0.020	27.272	-0.332	-0.332	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.008	-0.006	22.700	-0.173	-0.173	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.005	-0.005	22.672	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.034	0.012	19.175	-0.474	-0.474	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.047	-0.014	17.801	0.553	0.553	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.001	0.007	14.460	-0.859	-0.859	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.033	-0.002	12.681	0.830	0.830	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.027	0.003	13.912	-0.948	-0.948	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.011	-0.015	9.811	-1.425	-1.425	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.770	-0.875	9.171	-21.034	-21.034	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.768	0.856	9.904	15.423	15.423	0.000	0.000	0.000	0.000
163	A	164	GLN	0	-0.014	-0.009	5.816	-2.353	-2.353	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.722	-0.816	11.010	-16.354	-16.354	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.032	0.040	14.700	0.172	0.172	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.037	-0.017	17.430	0.404	0.404	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.069	-0.062	20.437	0.301	0.301	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.038	0.008	21.625	-0.435	-0.435	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.890	-0.924	22.961	-11.131	-11.131	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.899	-0.940	20.203	-13.358	-13.358	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.956	0.966	21.379	10.568	10.568	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.870	-0.921	18.187	-14.062	-14.062	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.048	0.041	17.471	-0.724	-0.724	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.009	-0.001	15.206	-1.102	-1.102	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.050	0.006	12.183	0.730	0.730	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.003	0.001	14.463	0.821	0.821	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.007	-0.036	11.373	1.001	1.001	0.000	0.000	0.000	0.000
178	A	179	GLN	0	0.060	0.037	10.149	1.669	1.669	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.029	-0.022	14.243	1.020	1.020	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.032	-0.024	17.727	0.739	0.739	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.049	-0.024	15.096	0.416	0.416	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.837	0.898	17.105	14.114	14.114	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.881	0.957	18.978	11.526	11.526	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.021	-0.026	21.079	0.740	0.740	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.019	0.029	20.178	0.329	0.329	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.038	0.001	18.384	-0.052	-0.052	0.000	0.000	0.000	0.000
187	A	188	PRO	0	0.013	0.007	14.786	-0.695	-0.695	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.025	-0.016	13.943	0.752	0.752	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.008	0.000	11.783	-1.253	-1.253	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.005	-0.016	8.801	0.540	0.540	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.011	0.022	10.188	-1.029	-1.029	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.024	-0.005	7.326	-2.397	-2.397	0.000	0.000	0.000	0.000
193	A	194	SER	0	0.042	0.019	5.349	3.405	3.405	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.040	0.024	6.124	-2.471	-2.471	0.000	0.000	0.000	0.000
198	A	199	ILE	0	0.019	-0.001	6.333	0.774	0.774	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.017	0.001	6.633	3.205	3.205	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.877	-0.930	8.261	-27.529	-27.529	0.000	0.000	0.000	0.000
203	A	204	GLY	0	-0.038	-0.019	9.940	1.250	1.250	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.786	0.852	12.370	22.328	22.328	0.000	0.000	0.000	0.000
205	A	206	ILE	0	-0.026	0.017	10.712	0.838	0.838	0.000	0.000	0.000	0.000
206	A	207	THR	0	0.000	-0.038	14.386	-0.129	-0.129	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.025	-0.006	16.563	-0.646	-0.646	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.898	-0.937	18.167	-13.783	-13.783	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.811	-0.893	16.497	-16.579	-16.579	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.856	0.923	11.687	23.021	23.021	0.000	0.000	0.000	0.000
211	A	212	SER	0	0.022	0.020	15.091	-0.051	-0.051	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.908	0.961	18.003	13.640	13.640	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.011	-0.018	11.761	0.272	0.272	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.920	-0.963	13.701	-21.360	-21.360	0.000	0.000	0.000	0.000
215	A	216	GLN	0	-0.006	-0.010	15.345	0.582	0.582	0.000	0.000	0.000	0.000
216	A	217	TYR	0	-0.053	-0.044	15.696	0.778	0.778	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.011	-0.017	10.955	0.214	0.214	0.000	0.000	0.000	0.000
218	A	219	GLN	0	-0.018	-0.008	15.337	0.840	0.840	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.063	-0.011	18.002	0.983	0.983	0.000	0.000	0.000	0.000
220	A	221	TYR	0	-0.019	-0.033	17.742	0.713	0.713	0.000	0.000	0.000	0.000
221	A	222	GLY	0	-0.017	-0.008	14.005	-0.324	-0.324	0.000	0.000	0.000	0.000
222	A	223	ALA	0	-0.072	-0.037	11.993	0.925	0.925	0.000	0.000	0.000	0.000
223	A	224	SER	-1	-0.965	-0.975	11.620	-23.526	-23.526	0.000	0.000	0.000	0.000

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