FMO DATABASE

FMODB ID: Y1QJ2

Calculation Name: 2UVD-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2UVD

Chain ID: A

ChEMBL ID:

UniProt ID: A0A2P0

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	246
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2937520.586727
FMO2-HF: Nuclear repulsion	2844770.394363
FMO2-HF: Total energy	-92750.192364
FMO2-MP2: Total energy	-93016.716082

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:MET)

Summations of interaction energy for fragment #1(A:1: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.
-64.948	-54.478	7.923	-8.103	-10.287	-0.063

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.836 / q_NPA : 0.911

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	LYS	1	0.994	0.983	2.323	44.639	48.691	1.018	-1.887	-3.183	-0.003
4	A	4	GLY	0	-0.015	0.004	4.272	2.376	2.543	0.000	-0.039	-0.128	0.000
27	A	27	GLN	0	-0.100	-0.038	2.144	-35.592	-32.369	4.887	-3.782	-4.328	-0.028
28	A	28	GLY	0	-0.038	-0.030	2.621	-19.407	-16.542	2.022	-2.358	-2.528	-0.032
29	A	29	ALA	0	0.010	0.015	4.921	2.420	2.438	-0.001	-0.006	-0.011	0.000
223	A	223	THR	0	-0.023	-0.045	4.323	-2.454	-2.406	-0.001	-0.007	-0.040	0.000
227	A	227	SER	0	-0.038	-0.019	4.619	-3.406	-3.360	-0.001	-0.017	-0.027	0.000
229	A	229	GLN	0	-0.007	-0.021	4.650	0.425	0.476	-0.001	-0.007	-0.042	0.000
5	A	5	LYS	1	0.843	0.935	6.647	40.112	40.112	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.012	0.005	9.257	-0.190	-0.190	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.027	-0.016	10.169	0.115	0.115	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.001	0.004	12.270	1.123	1.123	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.012	0.001	13.335	-0.478	-0.478	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.026	-0.001	16.053	0.884	0.884	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.022	-0.011	19.564	-0.152	-0.152	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.010	0.002	17.066	-0.225	-0.225	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.020	0.010	18.322	-0.484	-0.484	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.955	0.956	20.922	12.300	12.300	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.040	0.024	20.411	-0.259	-0.259	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.078	0.041	16.876	-0.964	-0.964	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.030	0.015	16.209	-1.247	-1.247	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.831	0.903	15.827	15.552	15.552	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.028	0.015	14.386	-0.991	-0.991	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.001	-0.003	11.717	-2.161	-2.161	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.001	-0.002	10.869	-2.462	-2.462	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.012	0.005	11.145	-1.522	-1.522	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.826	-0.893	7.534	-40.414	-40.414	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.003	-0.016	6.485	-5.951	-5.951	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.022	0.020	6.142	-4.580	-4.580	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.940	0.987	6.716	27.270	27.270	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.035	0.039	7.559	1.071	1.071	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.026	-0.016	10.612	-0.378	-0.378	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.011	0.004	13.116	1.436	1.436	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.017	0.001	15.948	-0.380	-0.380	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.007	-0.009	18.035	0.773	0.773	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.052	-0.030	21.103	-0.124	-0.124	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.041	0.022	24.155	0.233	0.233	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.015	-0.001	27.666	0.369	0.369	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.052	-0.044	28.014	-0.243	-0.243	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.816	-0.899	26.205	-11.581	-11.581	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.029	-0.007	25.265	-0.433	-0.433	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.978	0.984	23.473	11.365	11.365	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.001	0.000	21.051	-0.687	-0.687	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.028	0.013	20.480	-1.054	-1.054	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.880	-0.940	21.267	-12.856	-12.856	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.033	-0.019	16.086	-0.580	-0.580	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.012	-0.003	16.594	-1.132	-1.132	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.889	-0.952	17.018	-14.494	-14.494	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.946	-0.943	15.544	-16.936	-16.936	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.007	-0.011	11.821	-0.983	-0.983	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.929	0.972	12.565	14.907	14.907	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.881	0.954	14.959	15.428	15.428	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.078	-0.027	8.678	0.038	0.038	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.014	-0.001	9.309	-1.966	-1.966	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.030	-0.032	8.901	-1.418	-1.418	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.872	-0.938	10.735	-15.884	-15.884	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.026	-0.032	13.504	-1.418	-1.418	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.004	0.006	15.943	1.091	1.091	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.028	0.023	18.880	-0.599	-0.599	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.013	-0.011	21.285	0.524	0.524	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.867	0.911	23.431	10.444	10.444	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.035	-0.031	25.141	0.178	0.178	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.868	-0.938	26.436	-10.872	-10.872	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.015	-0.002	23.638	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.004	-0.003	26.793	0.017	0.017	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.001	0.006	29.989	0.262	0.262	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.045	0.000	29.524	-0.341	-0.341	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.917	-0.937	29.759	-9.724	-9.724	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.734	-0.835	28.501	-10.841	-10.841	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.000	0.004	24.113	-0.471	-0.471	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.059	-0.038	25.071	-0.542	-0.542	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.015	-0.021	26.501	-0.306	-0.306	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.024	0.040	21.802	-0.353	-0.353	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.026	-0.013	20.526	-0.629	-0.629	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.884	0.950	21.861	10.563	10.563	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.044	0.019	23.072	-0.459	-0.459	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.015	-0.021	17.166	-0.527	-0.527	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.048	-0.019	18.889	-0.655	-0.655	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.946	-0.972	20.641	-12.629	-12.629	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.058	-0.021	18.760	0.230	0.230	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.026	-0.021	15.064	-0.582	-0.582	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.020	0.023	16.023	-0.993	-0.993	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.090	-0.065	12.873	1.871	1.871	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.019	-0.007	15.022	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.811	-0.865	10.759	-25.644	-25.644	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.023	-0.021	7.345	-0.515	-0.515	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.025	0.000	11.927	1.195	1.195	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.011	0.000	12.416	-0.564	-0.564	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.026	-0.022	14.954	0.956	0.956	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.032	0.000	17.531	-0.080	-0.080	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.049	-0.004	19.428	0.638	0.638	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.020	-0.003	22.881	0.048	0.048	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.056	-0.020	25.860	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.083	0.046	29.092	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.922	0.945	31.488	9.171	9.171	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.780	-0.864	33.650	-9.518	-9.518	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.000	-0.032	36.390	0.334	0.334	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.016	0.020	39.532	-0.087	-0.087	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.047	0.009	40.618	0.056	0.056	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.042	-0.017	42.890	0.054	0.054	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.861	0.929	43.969	6.924	6.924	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.043	0.002	37.283	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.941	0.974	41.649	7.144	7.144	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.890	-0.938	41.009	-7.387	-7.387	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.831	-0.935	40.031	-7.673	-7.673	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.868	-0.937	37.637	-8.247	-8.247	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.025	0.017	36.267	-0.406	-0.406	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.836	-0.921	35.360	-8.631	-8.631	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.091	-0.034	34.220	-0.380	-0.380	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.015	0.017	30.908	-0.411	-0.411	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.044	0.026	30.470	-0.521	-0.521	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.034	-0.039	30.496	-0.429	-0.429	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.034	-0.030	27.028	-0.344	-0.344	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.080	-0.062	25.978	-0.911	-0.911	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.018	0.013	25.525	-0.456	-0.456	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.927	0.975	26.913	9.386	9.386	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.076	0.035	25.996	-0.105	-0.105	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.020	0.022	21.471	-0.449	-0.449	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.002	0.016	23.180	-0.366	-0.366	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.024	-0.014	25.452	-0.080	-0.080	0.000	0.000	0.000	0.000
120	A	120	CYS	0	-0.007	-0.004	20.982	-0.084	-0.084	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.010	-0.010	20.655	-0.747	-0.747	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.942	0.993	21.718	10.391	10.391	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.017	-0.004	23.446	0.107	0.107	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.029	0.008	18.022	0.085	0.085	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.013	-0.011	20.201	-0.371	-0.371	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.883	0.949	21.613	12.246	12.246	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.002	0.007	19.718	0.497	0.497	0.000	0.000	0.000	0.000
128	A	128	MET	0	0.040	0.028	14.614	0.159	0.159	0.000	0.000	0.000	0.000
129	A	129	MET	0	0.021	0.003	18.390	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.922	0.973	21.419	13.203	13.203	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.061	-0.042	15.310	1.076	1.076	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.871	0.953	18.218	14.408	14.408	0.000	0.000	0.000	0.000
133	A	133	HIS	0	0.066	0.038	13.291	-1.196	-1.196	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.077	0.040	13.010	0.866	0.866	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.778	0.905	9.119	28.965	28.965	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.035	0.017	12.492	0.268	0.268	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.009	-0.001	11.258	0.286	0.286	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.009	-0.007	14.735	-0.079	-0.079	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.023	0.017	15.484	-0.127	-0.127	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.010	0.002	19.211	0.863	0.863	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.031	-0.009	22.349	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.020	0.028	24.280	0.190	0.190	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.038	0.028	25.611	0.394	0.394	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.051	-0.033	27.226	0.410	0.410	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.071	-0.036	25.568	0.084	0.084	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.006	0.000	28.718	0.163	0.163	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.024	0.002	31.646	0.385	0.385	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.014	-0.029	32.489	0.068	0.068	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.003	0.002	34.663	0.051	0.051	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.005	0.014	37.081	0.200	0.200	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.018	0.001	30.899	-0.206	-0.206	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.045	0.024	33.877	-0.245	-0.245	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.008	-0.013	34.696	-0.233	-0.233	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.015	-0.003	25.807	-0.332	-0.332	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.006	0.005	29.624	-0.385	-0.385	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.020	0.013	30.464	-0.270	-0.270	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.011	-0.005	29.062	-0.203	-0.203	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.856	0.928	23.005	12.930	12.930	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.042	0.028	25.833	-0.452	-0.452	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.007	0.003	27.711	-0.152	-0.152	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.005	-0.003	22.314	-0.227	-0.227	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.012	0.029	23.076	-0.621	-0.621	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.000	0.002	24.414	-0.183	-0.183	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.013	0.001	24.281	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.004	-0.001	19.389	-0.466	-0.466	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.945	0.975	21.924	12.134	12.134	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.055	-0.013	23.916	0.228	0.228	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.018	-0.011	21.728	0.036	0.036	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.034	-0.009	20.191	-0.238	-0.238	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.914	0.956	21.154	11.343	11.343	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.935	-0.957	24.268	-11.524	-11.524	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.000	-0.017	19.597	0.008	0.008	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.042	0.035	19.519	-0.558	-0.558	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.041	-0.018	20.432	-0.406	-0.406	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.771	0.866	20.446	13.918	13.918	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.029	-0.020	16.150	-0.105	-0.105	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.019	0.009	15.089	-1.586	-1.586	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.047	-0.020	12.904	0.709	0.709	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.010	0.001	14.997	-0.576	-0.576	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.018	-0.032	14.013	1.731	1.731	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.008	0.005	16.833	-0.054	-0.054	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.004	0.005	13.080	-0.407	-0.407	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.001	-0.004	17.712	0.524	0.524	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.009	0.006	19.375	0.067	0.067	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.037	0.020	21.412	0.641	0.641	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.001	-0.004	24.480	-0.088	-0.088	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.005	0.014	20.523	-0.209	-0.209	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.069	0.018	23.670	0.350	0.350	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.070	-0.047	21.719	0.102	0.102	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.911	-0.951	23.609	-13.510	-13.510	0.000	0.000	0.000	0.000
191	A	191	MET	0	-0.075	-0.019	26.037	0.399	0.399	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.005	-0.016	27.587	0.171	0.171	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.971	-0.971	30.281	-9.273	-9.273	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.058	0.025	32.236	0.323	0.323	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.050	-0.032	33.621	-0.115	-0.115	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.822	-0.899	35.881	-7.824	-7.824	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.905	-0.958	35.734	-9.273	-9.273	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.102	-0.043	38.462	0.139	0.139	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.008	-0.007	35.756	-0.104	-0.104	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.892	0.939	31.266	9.741	9.741	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.003	0.002	34.177	-0.223	-0.223	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.888	-0.958	36.154	-8.198	-8.198	0.000	0.000	0.000	0.000
203	A	203	MET	0	-0.064	-0.035	31.819	-0.206	-0.206	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.007	0.005	30.055	-0.296	-0.296	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.885	0.952	32.164	8.137	8.137	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.024	-0.006	31.887	0.047	0.047	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.029	0.003	26.694	-0.263	-0.263	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.011	0.001	28.172	0.133	0.133	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.027	-0.011	25.082	0.093	0.093	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.032	-0.016	27.036	-0.078	-0.078	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.046	-0.016	23.254	0.403	0.403	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.019	-0.003	25.954	-0.168	-0.168	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.052	0.035	21.612	-0.223	-0.223	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.933	-0.981	17.719	-16.424	-16.424	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.026	-0.027	17.917	-0.665	-0.665	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.005	-0.017	10.591	0.033	0.033	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.824	-0.898	13.390	-19.334	-19.334	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.022	-0.020	14.330	-1.002	-1.002	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.006	0.005	11.486	-1.268	-1.268	0.000	0.000	0.000	0.000
220	A	220	ASN	0	0.005	0.009	9.332	-5.259	-5.259	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.020	0.014	9.205	-2.764	-2.764	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.021	-0.021	9.926	-0.596	-0.596	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.027	-0.003	5.471	-6.167	-6.167	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.009	-0.006	7.563	-1.074	-1.074	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.005	-0.002	6.597	1.573	1.573	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.812	-0.905	5.490	-32.732	-32.732	0.000	0.000	0.000	0.000
230	A	230	SER	0	0.020	0.019	8.043	3.149	3.149	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.929	0.959	10.258	26.092	26.092	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.040	-0.017	12.436	1.467	1.467	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.012	0.027	12.827	1.249	1.249	0.000	0.000	0.000	0.000
234	A	234	THR	0	0.054	0.021	14.919	-1.113	-1.113	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.002	0.003	17.636	0.802	0.802	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.068	-0.035	17.775	1.143	1.143	0.000	0.000	0.000	0.000
237	A	237	THR	0	0.019	-0.008	18.790	-0.508	-0.508	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.011	0.006	14.746	0.247	0.247	0.000	0.000	0.000	0.000
239	A	239	ASN	0	0.038	0.012	18.576	-0.499	-0.499	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.043	-0.026	16.205	-0.577	-0.577	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.782	-0.913	19.598	-13.114	-13.114	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.044	0.025	22.295	0.526	0.526	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.002	-0.010	24.011	0.397	0.397	0.000	0.000	0.000	0.000
244	A	244	MET	0	-0.041	-0.011	25.721	0.483	0.483	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.065	-0.037	26.686	0.468	0.468	0.000	0.000	0.000	0.000
246	A	246	MET	-1	-0.954	-0.954	26.089	-11.595	-11.595	0.000	0.000	0.000	0.000

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