FMO DATABASE

FMODB ID: KK5Z3

Calculation Name: 1UMD-B-Xray547

Preferred Name:

Target Type:

Ligand Name: thiamine diphosphate | 2-oxo-4-methylpentanoic acid | magnesium ion

Ligand 3-letter code: TPP | COI | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1UMD

Chain ID: B

ChEMBL ID:

UniProt ID: Q5SLR4

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	323
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4790874.564676
FMO2-HF: Nuclear repulsion	4668227.570475
FMO2-HF: Total energy	-122646.994201
FMO2-MP2: Total energy	-123005.217444

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:ALA)

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

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.
-181.636	-178.363	27.639	-16.579	-14.33	-0.193

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.776 / q_NPA : 0.871

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	MET	0	-0.050	-0.019	2.582	13.050	14.979	0.182	-0.708	-1.402	-0.001
182	A	183	GLU	-1	-0.818	-0.892	1.738	-143.777	-145.831	18.625	-9.787	-6.783	-0.127
183	A	184	VAL	0	0.005	0.006	3.036	10.369	11.389	0.036	-0.418	-0.637	-0.002
184	A	185	PRO	0	0.047	0.018	1.982	-34.317	-34.544	7.044	-3.748	-3.069	-0.044
185	A	186	GLU	-1	-0.845	-0.935	2.346	-67.216	-64.649	1.753	-1.912	-2.408	-0.019
186	A	187	GLU	-1	-0.933	-0.950	4.731	-24.864	-24.826	-0.001	-0.006	-0.031	0.000
4	A	5	THR	0	0.024	0.004	5.540	2.215	2.215	0.000	0.000	0.000	0.000
5	A	6	MET	0	0.038	0.035	8.957	-1.536	-1.536	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.012	0.004	11.293	-0.138	-0.138	0.000	0.000	0.000	0.000
7	A	8	GLN	0	0.025	0.011	6.887	-1.529	-1.529	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.030	0.018	7.519	-1.047	-1.047	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.024	-0.007	8.376	0.927	0.927	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.042	-0.028	10.673	-0.398	-0.398	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.816	0.888	6.086	42.729	42.729	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.003	0.001	9.801	0.665	0.665	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.005	0.001	11.677	1.595	1.595	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.759	-0.858	11.846	-21.212	-21.212	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.763	-0.852	8.417	-33.707	-33.707	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.764	-0.845	13.167	-19.169	-19.169	0.000	0.000	0.000	0.000
17	A	18	MET	0	-0.062	-0.018	16.455	0.991	0.991	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.016	0.004	15.609	1.013	1.013	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.854	0.945	14.572	20.683	20.683	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.769	-0.871	18.918	-12.341	-12.341	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.012	-0.022	21.946	-0.128	-0.128	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.860	0.921	24.327	12.403	12.403	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.019	0.016	19.388	0.261	0.261	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.007	0.019	22.748	-0.082	-0.082	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.016	0.001	19.681	-0.217	-0.217	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.004	0.000	23.144	0.435	0.435	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.059	0.017	25.694	-0.233	-0.233	0.000	0.000	0.000	0.000
28	A	29	GLU	0	-0.053	-0.042	26.810	0.107	0.107	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.852	-0.927	25.078	-11.717	-11.717	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.003	0.012	22.030	-0.517	-0.517	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.063	0.050	21.484	-0.660	-0.660	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.905	0.945	22.125	11.129	11.129	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.827	0.917	20.699	13.496	13.496	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.043	0.032	19.063	-0.335	-0.335	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.106	0.058	18.510	-0.869	-0.869	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.030	-0.026	20.372	-0.371	-0.371	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.041	-0.033	18.175	0.135	0.135	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.036	-0.018	15.536	-1.023	-1.023	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.011	0.011	14.578	-1.009	-1.009	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.002	-0.027	14.972	-1.029	-1.029	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.920	-0.957	13.837	-18.631	-18.631	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.009	0.013	14.978	-0.987	-0.987	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.008	0.004	14.515	0.674	0.674	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.015	0.020	17.667	0.481	0.481	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.075	-0.038	18.838	0.067	0.067	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.787	0.892	13.472	21.219	21.219	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.031	-0.049	15.732	0.479	0.479	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.042	0.036	21.692	0.516	0.516	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.007	-0.019	24.703	-0.270	-0.270	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.934	-0.966	27.065	-10.373	-10.373	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.797	0.898	21.270	14.159	14.159	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.019	-0.004	20.442	-0.557	-0.557	0.000	0.000	0.000	0.000
53	A	54	MET	0	0.014	0.010	23.750	0.416	0.416	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.811	-0.911	26.210	-12.043	-12.043	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.036	-0.022	27.969	0.250	0.250	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.014	-0.019	30.844	0.033	0.033	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.000	0.004	32.690	-0.221	-0.221	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.025	0.001	33.474	0.296	0.296	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.797	-0.870	31.164	-9.829	-9.829	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.004	0.004	33.105	-0.124	-0.124	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.002	-0.001	34.826	0.010	0.010	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.017	0.001	28.327	-0.096	-0.096	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.002	-0.008	29.973	-0.208	-0.208	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.041	0.019	31.557	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.031	-0.011	32.335	0.095	0.095	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.028	0.011	28.374	-0.062	-0.062	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.003	0.001	30.175	-0.077	-0.077	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.003	0.000	32.651	0.079	0.079	0.000	0.000	0.000	0.000
69	A	70	MET	0	-0.040	-0.029	29.961	-0.061	-0.061	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.002	0.003	29.200	-0.047	-0.047	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.040	-0.013	30.485	0.043	0.043	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.053	-0.016	33.858	0.310	0.310	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.003	0.007	31.519	0.133	0.133	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.080	-0.038	27.811	-0.292	-0.292	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.788	0.851	22.937	13.170	13.170	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.028	-0.003	23.733	-0.590	-0.590	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.009	-0.009	19.602	-0.112	-0.112	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.017	0.007	22.871	0.070	0.070	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.890	-0.929	20.881	-15.253	-15.253	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.028	-0.022	24.170	0.610	0.610	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.038	-0.045	25.007	-0.070	-0.070	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.018	-0.025	25.236	-0.357	-0.357	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.062	0.027	25.824	0.355	0.355	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.817	-0.910	27.628	-10.536	-10.536	0.000	0.000	0.000	0.000
85	A	86	TYR	0	-0.020	-0.026	29.997	0.360	0.360	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.049	0.029	29.466	0.099	0.099	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.038	-0.015	31.698	0.193	0.193	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.012	0.006	34.536	0.226	0.226	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.036	0.021	33.823	0.158	0.158	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.017	-0.002	34.604	-0.088	-0.088	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.827	-0.901	35.863	-7.978	-7.978	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.006	-0.001	35.027	-0.054	-0.054	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.027	0.020	30.028	-0.120	-0.120	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.029	0.004	33.605	-0.066	-0.066	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.029	-0.039	36.255	0.131	0.131	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.030	-0.006	36.578	0.068	0.068	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.016	-0.004	30.381	0.026	0.026	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.026	0.005	33.181	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.902	0.941	34.126	8.412	8.412	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.014	0.024	34.672	0.258	0.258	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.932	0.973	30.720	10.195	10.195	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.009	-0.004	36.525	0.171	0.171	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.892	0.930	39.168	8.212	8.212	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.031	-0.017	39.010	0.186	0.186	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.018	0.014	41.774	0.094	0.094	0.000	0.000	0.000	0.000
106	A	107	GLY	0	-0.032	-0.018	37.707	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.088	-0.044	37.739	-0.083	-0.083	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.009	0.008	37.015	-0.050	-0.050	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.037	-0.032	31.957	-0.157	-0.157	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.046	0.007	30.901	0.149	0.149	0.000	0.000	0.000	0.000
111	A	112	PRO	0	0.044	0.042	26.347	-0.226	-0.226	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.017	-0.004	25.295	-0.115	-0.115	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.003	0.000	20.117	-0.112	-0.112	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.011	-0.013	23.446	0.156	0.156	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.790	0.855	17.958	16.310	16.310	0.000	0.000	0.000	0.000
116	A	117	MET	0	-0.015	0.007	22.019	0.754	0.754	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.010	0.030	21.478	-0.319	-0.319	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.011	-0.005	22.372	0.574	0.574	0.000	0.000	0.000	0.000
119	A	120	GLY	0	-0.001	0.008	23.587	-0.506	-0.506	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.065	0.021	25.408	0.035	0.035	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.032	-0.017	25.592	-0.553	-0.553	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.052	-0.032	23.778	-0.195	-0.195	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.885	0.934	26.734	10.777	10.777	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.044	0.025	29.699	0.179	0.179	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.013	-0.004	30.362	0.208	0.208	0.000	0.000	0.000	0.000
126	A	127	HIS	0	-0.032	-0.018	33.193	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	128	HIS	0	0.051	0.030	32.963	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	129	HIS	1	0.836	0.935	28.260	10.552	10.552	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.044	-0.029	27.775	-0.594	-0.594	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.008	-0.018	28.889	-0.055	-0.055	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.035	-0.038	26.942	-0.602	-0.602	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.008	0.002	27.684	0.289	0.289	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.733	-0.855	27.062	-11.407	-11.407	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.002	0.008	29.139	0.067	0.067	0.000	0.000	0.000	0.000
135	A	136	HIS	0	-0.003	-0.001	32.603	0.259	0.259	0.000	0.000	0.000	0.000
136	A	137	PHE	0	-0.004	-0.007	27.631	0.160	0.160	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.016	0.005	29.282	0.043	0.043	0.000	0.000	0.000	0.000
138	A	139	HIS	0	0.026	0.022	31.700	0.068	0.068	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.081	-0.042	33.618	0.390	0.390	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.015	0.001	33.659	-0.274	-0.274	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.001	-0.010	33.796	0.215	0.215	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.054	-0.015	29.369	-0.180	-0.180	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.837	0.926	25.188	12.254	12.254	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.032	-0.018	25.295	-0.068	-0.068	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.015	0.009	18.807	-0.076	-0.076	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.007	0.005	20.783	0.171	0.171	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.006	0.006	15.232	-0.195	-0.195	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.036	-0.066	16.103	0.094	0.094	0.000	0.000	0.000	0.000
149	A	150	THR	0	0.008	-0.002	11.712	-0.579	-0.579	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.011	-0.024	7.832	0.914	0.914	0.000	0.000	0.000	0.000
151	A	152	TYR	0	0.054	0.035	6.893	0.588	0.588	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.747	-0.854	8.783	-21.525	-21.525	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.047	-0.011	11.229	1.342	1.342	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.807	0.883	6.221	42.295	42.295	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.015	0.002	10.311	1.623	1.623	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.009	-0.013	12.044	1.652	1.652	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.016	0.012	13.899	1.301	1.301	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.763	0.849	10.740	26.465	26.465	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.015	0.001	15.053	1.049	1.049	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.000	-0.010	17.657	0.975	0.975	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.006	-0.001	16.614	0.766	0.766	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.725	0.807	14.729	20.186	20.186	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.801	-0.873	20.978	-12.287	-12.287	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.822	-0.897	23.590	-11.941	-11.941	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.933	-0.956	26.797	-10.279	-10.279	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.006	-0.002	26.293	-0.465	-0.465	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.009	0.015	21.515	0.019	0.019	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.013	-0.006	24.117	-0.187	-0.187	0.000	0.000	0.000	0.000
169	A	170	PHE	0	-0.003	-0.014	15.547	-0.218	-0.218	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.002	-0.008	21.559	0.063	0.063	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.706	-0.817	17.245	-18.451	-18.451	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.001	0.007	18.366	0.541	0.541	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.823	0.913	19.205	11.956	11.956	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.724	0.816	19.709	13.350	13.350	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.035	-0.026	16.262	-0.195	-0.195	0.000	0.000	0.000	0.000
176	A	177	TYR	0	-0.019	-0.029	14.993	-1.218	-1.218	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.920	0.937	13.300	16.222	16.222	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.016	0.018	14.384	-0.361	-0.361	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.036	0.020	11.412	0.521	0.521	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.839	0.927	6.077	37.095	37.095	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.806	-0.905	7.370	-30.145	-30.145	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.810	-0.881	8.139	-23.648	-23.648	0.000	0.000	0.000	0.000
188	A	189	TYR	0	0.008	0.005	6.422	0.095	0.095	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.037	-0.031	11.404	0.336	0.336	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.020	-0.006	12.275	-0.110	-0.110	0.000	0.000	0.000	0.000
191	A	192	PRO	0	-0.012	-0.002	15.673	0.544	0.544	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.048	0.019	19.505	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.006	-0.004	21.217	0.462	0.462	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.836	0.927	20.822	13.097	13.097	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.003	0.022	20.603	-0.740	-0.740	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.048	-0.029	17.293	-0.575	-0.575	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.004	0.010	19.237	0.322	0.322	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.771	0.845	14.449	19.052	19.052	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.862	0.923	19.236	12.022	12.022	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.860	-0.911	21.974	-11.730	-11.730	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.038	-0.022	24.806	0.014	0.014	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.871	0.908	28.429	9.267	9.267	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.797	-0.874	32.132	-9.171	-9.171	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.006	0.000	31.831	0.237	0.237	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.020	0.032	28.604	-0.246	-0.246	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.033	-0.023	26.888	0.272	0.272	0.000	0.000	0.000	0.000
207	A	208	ILE	0	0.053	0.037	26.358	-0.599	-0.599	0.000	0.000	0.000	0.000
208	A	209	CYS	0	-0.076	-0.028	24.080	0.058	0.058	0.000	0.000	0.000	0.000
209	A	210	TYR	0	0.064	-0.010	21.925	-0.141	-0.141	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.011	0.013	19.971	0.364	0.364	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.047	-0.039	20.733	-0.626	-0.626	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.016	0.012	22.639	-0.137	-0.137	0.000	0.000	0.000	0.000
213	A	214	MET	0	0.018	0.029	19.298	0.435	0.435	0.000	0.000	0.000	0.000
214	A	215	PRO	0	-0.011	-0.007	19.392	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.756	-0.852	21.395	-13.217	-13.217	0.000	0.000	0.000	0.000
216	A	217	VAL	0	0.018	0.001	24.078	0.491	0.491	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.012	0.012	18.439	0.259	0.259	0.000	0.000	0.000	0.000
218	A	219	GLN	0	-0.067	-0.035	22.675	-0.146	-0.146	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.011	-0.003	24.690	0.390	0.390	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.045	0.017	24.517	0.395	0.395	0.000	0.000	0.000	0.000
221	A	222	ALA	0	-0.009	-0.001	23.727	0.161	0.161	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.931	-0.981	25.816	-10.798	-10.798	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.020	-0.001	29.327	0.371	0.371	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.004	0.007	27.251	0.255	0.255	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.874	0.945	27.384	11.677	11.677	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.033	-0.006	31.216	0.279	0.279	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.005	0.009	32.846	0.279	0.279	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.015	0.002	32.475	0.108	0.108	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.025	-0.023	29.464	-0.609	-0.609	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.034	0.007	28.304	0.144	0.144	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.757	-0.846	25.755	-12.132	-12.132	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.048	-0.032	22.441	0.207	0.207	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.015	0.011	22.790	-0.647	-0.647	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.769	-0.864	18.590	-16.586	-16.586	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.047	0.003	21.380	-0.353	-0.353	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.824	0.919	15.587	18.262	18.262	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.030	-0.018	20.491	-0.178	-0.178	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.043	-0.030	23.038	0.324	0.324	0.000	0.000	0.000	0.000
239	A	240	MET	0	0.017	0.035	26.327	0.513	0.513	0.000	0.000	0.000	0.000
240	A	241	PRO	0	0.048	0.010	26.296	-0.286	-0.286	0.000	0.000	0.000	0.000
241	A	242	TRP	0	0.038	0.000	26.296	-0.700	-0.700	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.786	-0.906	24.377	-12.547	-12.547	0.000	0.000	0.000	0.000
243	A	244	TYR	0	-0.067	-0.060	26.968	-0.176	-0.176	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.842	-0.927	28.631	-9.890	-9.890	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.063	-0.018	25.303	0.061	0.061	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.030	-0.032	27.289	0.006	0.006	0.000	0.000	0.000	0.000
247	A	248	MET	0	0.014	0.018	29.594	0.121	0.121	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.013	-0.012	29.770	0.455	0.455	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.054	-0.048	28.176	0.141	0.141	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.007	-0.022	30.254	0.164	0.164	0.000	0.000	0.000	0.000
251	A	252	ALA	0	0.013	0.016	33.456	0.275	0.275	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.752	0.890	27.911	11.359	11.359	0.000	0.000	0.000	0.000
253	A	254	THR	0	-0.045	-0.035	31.493	0.245	0.245	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.062	0.050	34.643	0.213	0.213	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.821	0.898	35.735	8.360	8.360	0.000	0.000	0.000	0.000
256	A	257	VAL	0	0.021	0.010	31.722	-0.335	-0.335	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.025	-0.006	31.697	0.270	0.270	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.007	0.007	30.440	-0.391	-0.391	0.000	0.000	0.000	0.000
259	A	260	VAL	0	-0.030	-0.026	27.698	0.294	0.294	0.000	0.000	0.000	0.000
260	A	261	SER	0	0.012	-0.004	27.488	-0.457	-0.457	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.778	-0.886	26.929	-11.680	-11.680	0.000	0.000	0.000	0.000
262	A	263	ALA	0	0.028	0.027	29.297	0.282	0.282	0.000	0.000	0.000	0.000
263	A	264	PRO	0	-0.008	-0.009	31.139	0.108	0.108	0.000	0.000	0.000	0.000
264	A	265	ARG	1	0.836	0.913	34.799	8.412	8.412	0.000	0.000	0.000	0.000
265	A	266	HIS	0	-0.045	-0.046	37.104	0.133	0.133	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.010	-0.004	37.859	-0.126	-0.126	0.000	0.000	0.000	0.000
267	A	268	SER	0	0.008	0.017	33.108	-0.168	-0.168	0.000	0.000	0.000	0.000
268	A	269	PHE	0	0.075	0.024	27.161	0.070	0.070	0.000	0.000	0.000	0.000
269	A	270	VAL	0	0.038	0.009	29.741	0.039	0.039	0.000	0.000	0.000	0.000
270	A	271	SER	0	-0.045	-0.032	32.205	0.207	0.207	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.888	-0.921	34.005	-8.597	-8.597	0.000	0.000	0.000	0.000
272	A	273	VAL	0	-0.014	0.007	30.235	0.096	0.096	0.000	0.000	0.000	0.000
273	A	274	ALA	0	-0.019	-0.019	33.680	0.107	0.107	0.000	0.000	0.000	0.000
274	A	275	ALA	0	-0.029	-0.008	36.172	0.188	0.188	0.000	0.000	0.000	0.000
275	A	276	THR	0	0.060	0.014	35.650	0.093	0.093	0.000	0.000	0.000	0.000
276	A	277	ILE	0	-0.022	-0.016	32.935	0.052	0.052	0.000	0.000	0.000	0.000
277	A	278	ALA	0	-0.063	-0.037	37.346	0.132	0.132	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-1.001	-0.984	40.727	-7.409	-7.409	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.800	-0.885	38.204	-8.257	-8.257	0.000	0.000	0.000	0.000
280	A	281	LEU	0	-0.041	-0.022	35.597	-0.036	-0.036	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.021	-0.010	40.183	0.024	0.024	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.922	-0.969	42.959	-7.479	-7.479	0.000	0.000	0.000	0.000
283	A	284	MET	0	-0.034	-0.011	38.578	0.077	0.077	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.090	-0.030	38.170	-0.193	-0.193	0.000	0.000	0.000	0.000
285	A	286	LEU	0	-0.018	-0.009	39.420	0.222	0.222	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.032	-0.014	39.338	0.112	0.112	0.000	0.000	0.000	0.000
287	A	288	PRO	0	-0.025	-0.007	40.122	-0.126	-0.126	0.000	0.000	0.000	0.000
288	A	289	PRO	0	0.047	0.026	36.640	-0.186	-0.186	0.000	0.000	0.000	0.000
289	A	290	ILE	0	-0.064	-0.017	36.360	0.114	0.114	0.000	0.000	0.000	0.000
290	A	291	ARG	1	0.944	0.975	34.546	8.112	8.112	0.000	0.000	0.000	0.000
291	A	292	VAL	0	-0.030	-0.016	32.064	0.311	0.311	0.000	0.000	0.000	0.000
292	A	293	THR	0	0.039	0.022	31.942	-0.225	-0.225	0.000	0.000	0.000	0.000
293	A	294	GLY	0	0.087	0.055	32.661	0.068	0.068	0.000	0.000	0.000	0.000
294	A	295	PHE	0	-0.046	-0.021	33.752	0.216	0.216	0.000	0.000	0.000	0.000
295	A	296	ASP	-1	-0.816	-0.893	37.170	-8.369	-8.369	0.000	0.000	0.000	0.000
296	A	297	THR	0	-0.025	-0.023	38.364	0.233	0.233	0.000	0.000	0.000	0.000
297	A	298	PRO	0	0.034	0.015	37.598	-0.243	-0.243	0.000	0.000	0.000	0.000
298	A	299	TYR	0	0.043	0.039	30.366	-0.062	-0.062	0.000	0.000	0.000	0.000
299	A	300	PRO	0	0.014	0.026	34.842	0.089	0.089	0.000	0.000	0.000	0.000
300	A	301	TYR	0	0.008	-0.011	33.020	-0.337	-0.337	0.000	0.000	0.000	0.000
301	A	302	ALA	0	0.002	-0.003	34.674	-0.216	-0.216	0.000	0.000	0.000	0.000
302	A	303	GLN	0	0.056	0.017	36.435	-0.234	-0.234	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.785	-0.865	30.138	-11.068	-11.068	0.000	0.000	0.000	0.000
304	A	305	LYS	1	0.865	0.902	27.648	10.995	10.995	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.011	0.003	32.054	-0.016	-0.016	0.000	0.000	0.000	0.000
306	A	307	TYR	0	-0.020	-0.017	32.216	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	308	LEU	0	0.016	0.009	26.380	-0.039	-0.039	0.000	0.000	0.000	0.000
308	A	309	PRO	0	-0.028	-0.017	28.881	0.221	0.221	0.000	0.000	0.000	0.000
309	A	310	THR	0	0.027	0.022	28.846	-0.361	-0.361	0.000	0.000	0.000	0.000
310	A	311	VAL	0	0.069	0.033	27.220	0.169	0.169	0.000	0.000	0.000	0.000
311	A	312	THR	0	0.024	0.014	29.882	0.109	0.109	0.000	0.000	0.000	0.000
312	A	313	ARG	1	0.778	0.888	33.261	9.795	9.795	0.000	0.000	0.000	0.000
313	A	314	ILE	0	0.034	0.016	27.959	0.218	0.218	0.000	0.000	0.000	0.000
314	A	315	LEU	0	0.014	0.014	30.884	0.174	0.174	0.000	0.000	0.000	0.000
315	A	316	ASN	0	-0.009	-0.008	33.500	0.313	0.313	0.000	0.000	0.000	0.000
316	A	317	ALA	0	-0.069	-0.025	34.354	0.277	0.277	0.000	0.000	0.000	0.000
317	A	318	ALA	0	0.066	0.020	32.690	0.134	0.134	0.000	0.000	0.000	0.000
318	A	319	LYS	1	0.847	0.900	34.794	8.014	8.014	0.000	0.000	0.000	0.000
319	A	320	ARG	1	0.902	0.946	38.031	8.284	8.284	0.000	0.000	0.000	0.000
320	A	321	ALA	0	0.048	0.031	36.377	0.161	0.161	0.000	0.000	0.000	0.000
321	A	322	LEU	0	-0.046	-0.016	34.667	0.028	0.028	0.000	0.000	0.000	0.000
322	A	323	ASP	-1	-0.876	-0.922	38.860	-7.711	-7.711	0.000	0.000	0.000	0.000
323	A	324	TYR	-1	-0.881	-0.916	42.032	-7.140	-7.140	0.000	0.000	0.000	0.000

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