FMO DATABASE

FMODB ID: 3G8QL

Calculation Name: 1MDU-E-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-triphosphate | 4-methyl-histidine | 2-amino-2-hydroxymethyl-propane-1,3-diol | calcium ion

Ligand 3-letter code: ATP | HIC | TRS | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MDU

Chain ID: E

ChEMBL ID:

UniProt ID: P68139

Base Structure: X-ray

Registration Date: 2025-10-06

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	368
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5953594.86522
FMO2-HF: Nuclear repulsion	5807552.578817
FMO2-HF: Total energy	-146042.286403
FMO2-MP2: Total energy	-146460.217067

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(E:7:THR)

Summations of interaction energy for fragment #1(E:7:THR)

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.
-130.576	-127.016	1.155	-1.515	-3.203	-0.01

Interaction energy analysis for fragmet #1(E:7:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.917

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	E	9	ALA	0	0.056	0.037	3.828	1.901	3.292	-0.013	-0.431	-0.949	-0.001
4	E	10	LEU	0	-0.018	-0.009	4.903	2.076	2.092	-0.001	-0.004	-0.011	0.000
97	E	103	HIS	1	0.729	0.852	3.171	29.136	30.626	0.065	-0.685	-0.870	-0.006
98	E	104	PRO	0	-0.002	0.015	2.546	3.284	3.850	1.106	-0.382	-1.291	-0.003
99	E	105	THR	0	0.026	0.014	5.375	-0.053	-0.061	-0.001	-0.001	0.010	0.000
126	E	132	PRO	0	-0.017	-0.011	4.060	0.702	0.807	-0.001	-0.012	-0.092	0.000
5	E	11	VAL	0	0.033	0.023	8.451	0.518	0.518	0.000	0.000	0.000	0.000
6	E	12	CYS	0	-0.031	-0.015	11.692	0.939	0.939	0.000	0.000	0.000	0.000
7	E	13	ASP	-1	-0.775	-0.870	14.727	-13.890	-13.890	0.000	0.000	0.000	0.000
8	E	14	ASN	0	0.023	0.012	18.158	0.035	0.035	0.000	0.000	0.000	0.000
9	E	15	GLY	0	0.068	0.034	20.712	0.329	0.329	0.000	0.000	0.000	0.000
10	E	16	SER	0	-0.038	-0.029	24.289	0.013	0.013	0.000	0.000	0.000	0.000
11	E	17	GLY	0	0.024	0.023	27.551	0.263	0.263	0.000	0.000	0.000	0.000
12	E	18	LEU	0	-0.016	-0.006	24.510	0.036	0.036	0.000	0.000	0.000	0.000
13	E	19	VAL	0	-0.014	0.006	18.895	-0.102	-0.102	0.000	0.000	0.000	0.000
14	E	20	LYS	1	0.817	0.914	19.330	13.895	13.895	0.000	0.000	0.000	0.000
15	E	21	ALA	0	0.028	0.010	14.886	-0.408	-0.408	0.000	0.000	0.000	0.000
16	E	22	GLY	0	0.022	-0.002	13.389	0.949	0.949	0.000	0.000	0.000	0.000
17	E	23	PHE	0	-0.032	-0.006	8.076	-1.108	-1.108	0.000	0.000	0.000	0.000
18	E	24	ALA	0	0.000	-0.002	7.422	2.389	2.389	0.000	0.000	0.000	0.000
19	E	25	GLY	0	0.010	0.010	9.116	-3.132	-3.132	0.000	0.000	0.000	0.000
20	E	26	ASP	-1	-0.863	-0.902	11.804	-22.819	-22.819	0.000	0.000	0.000	0.000
21	E	27	ASP	-1	-0.901	-0.951	14.316	-16.557	-16.557	0.000	0.000	0.000	0.000
22	E	28	ALA	0	-0.006	-0.006	17.716	1.002	1.002	0.000	0.000	0.000	0.000
23	E	29	PRO	0	-0.082	-0.025	16.692	-0.865	-0.865	0.000	0.000	0.000	0.000
24	E	30	ARG	1	0.879	0.912	12.978	23.238	23.238	0.000	0.000	0.000	0.000
25	E	31	ALA	0	0.017	0.016	17.577	0.639	0.639	0.000	0.000	0.000	0.000
26	E	32	VAL	0	-0.027	-0.027	19.189	-0.184	-0.184	0.000	0.000	0.000	0.000
27	E	33	PHE	0	0.041	0.035	19.184	0.491	0.491	0.000	0.000	0.000	0.000
28	E	34	PRO	0	0.039	0.017	24.068	-0.135	-0.135	0.000	0.000	0.000	0.000
29	E	35	SER	0	-0.031	-0.021	24.075	-0.176	-0.176	0.000	0.000	0.000	0.000
30	E	36	ILE	0	-0.054	-0.038	25.564	0.416	0.416	0.000	0.000	0.000	0.000
31	E	37	VAL	0	0.038	0.019	26.293	-0.351	-0.351	0.000	0.000	0.000	0.000
32	E	38	GLY	0	0.013	-0.015	28.783	0.376	0.376	0.000	0.000	0.000	0.000
33	E	39	ARG	1	0.836	0.937	31.975	9.197	9.197	0.000	0.000	0.000	0.000
34	E	40	PRO	0	0.038	0.022	33.421	0.230	0.230	0.000	0.000	0.000	0.000
35	E	41	ARG	0	0.075	0.043	36.603	0.104	0.104	0.000	0.000	0.000	0.000
36	E	42	HIS	0	-0.046	-0.061	39.983	0.105	0.105	0.000	0.000	0.000	0.000
37	E	43	GLN	0	-0.011	0.002	40.589	0.035	0.035	0.000	0.000	0.000	0.000
38	E	44	GLY	0	0.034	0.031	43.281	-0.007	-0.007	0.000	0.000	0.000	0.000
39	E	45	VAL	0	0.000	-0.008	40.853	0.104	0.104	0.000	0.000	0.000	0.000
40	E	46	MET	0	-0.077	-0.024	41.837	-0.115	-0.115	0.000	0.000	0.000	0.000
41	E	47	VAL	0	0.026	0.015	36.295	-0.160	-0.160	0.000	0.000	0.000	0.000
42	E	48	GLY	0	0.052	0.013	34.456	0.026	0.026	0.000	0.000	0.000	0.000
43	E	49	MET	0	-0.011	-0.020	30.730	-0.189	-0.189	0.000	0.000	0.000	0.000
44	E	50	GLY	0	0.033	0.022	34.733	-0.003	-0.003	0.000	0.000	0.000	0.000
45	E	51	GLN	0	-0.048	-0.030	36.984	0.342	0.342	0.000	0.000	0.000	0.000
46	E	52	LYS	1	0.859	0.914	34.441	8.838	8.838	0.000	0.000	0.000	0.000
47	E	53	ASP	-1	-0.802	-0.869	30.378	-9.413	-9.413	0.000	0.000	0.000	0.000
48	E	54	SER	0	-0.008	-0.026	28.707	0.288	0.288	0.000	0.000	0.000	0.000
49	E	55	TYR	0	-0.022	-0.003	28.186	-0.254	-0.254	0.000	0.000	0.000	0.000
50	E	56	VAL	0	0.041	0.005	23.214	0.116	0.116	0.000	0.000	0.000	0.000
51	E	57	GLY	0	0.034	0.028	25.783	-0.075	-0.075	0.000	0.000	0.000	0.000
52	E	58	ASP	-1	-0.839	-0.933	26.162	-11.333	-11.333	0.000	0.000	0.000	0.000
53	E	59	GLU	-1	-0.981	-0.954	27.549	-10.641	-10.641	0.000	0.000	0.000	0.000
54	E	60	ALA	0	0.023	0.007	29.461	0.427	0.427	0.000	0.000	0.000	0.000
55	E	61	GLN	0	-0.014	-0.016	30.906	0.149	0.149	0.000	0.000	0.000	0.000
56	E	62	SER	0	-0.045	-0.044	32.094	0.383	0.383	0.000	0.000	0.000	0.000
57	E	63	LYS	1	0.868	0.932	32.455	9.805	9.805	0.000	0.000	0.000	0.000
58	E	64	ARG	1	0.933	0.970	36.412	8.314	8.314	0.000	0.000	0.000	0.000
59	E	65	GLY	0	-0.030	-0.011	37.656	0.173	0.173	0.000	0.000	0.000	0.000
60	E	66	ILE	0	-0.009	-0.004	40.315	-0.045	-0.045	0.000	0.000	0.000	0.000
61	E	67	LEU	0	0.032	0.041	33.505	-0.104	-0.104	0.000	0.000	0.000	0.000
62	E	68	THR	0	-0.035	-0.023	35.398	0.143	0.143	0.000	0.000	0.000	0.000
63	E	69	LEU	0	-0.041	-0.009	32.689	-0.225	-0.225	0.000	0.000	0.000	0.000
64	E	70	LYS	1	0.898	0.949	31.607	8.960	8.960	0.000	0.000	0.000	0.000
65	E	71	TYR	0	0.092	0.043	29.193	-0.097	-0.097	0.000	0.000	0.000	0.000
66	E	72	PRO	0	-0.018	0.008	25.249	0.264	0.264	0.000	0.000	0.000	0.000
67	E	73	ILE	0	0.036	0.015	22.661	-0.088	-0.088	0.000	0.000	0.000	0.000
68	E	74	GLU	-1	-0.911	-0.947	27.340	-8.997	-8.997	0.000	0.000	0.000	0.000
69	E	75	HIS	1	0.894	0.928	30.327	8.705	8.705	0.000	0.000	0.000	0.000
70	E	76	GLY	0	0.020	0.011	26.916	0.004	0.004	0.000	0.000	0.000	0.000
71	E	77	ILE	0	-0.020	-0.008	25.849	-0.454	-0.454	0.000	0.000	0.000	0.000
72	E	78	ILE	0	-0.008	-0.005	21.358	0.164	0.164	0.000	0.000	0.000	0.000
73	E	79	THR	0	-0.039	-0.011	26.028	0.040	0.040	0.000	0.000	0.000	0.000
74	E	80	ASN	0	-0.074	-0.048	28.526	0.016	0.016	0.000	0.000	0.000	0.000
75	E	81	TRP	0	0.078	0.014	21.736	-0.375	-0.375	0.000	0.000	0.000	0.000
76	E	82	ASP	-1	-0.841	-0.913	24.226	-11.306	-11.306	0.000	0.000	0.000	0.000
77	E	83	ASP	-1	-0.828	-0.913	25.386	-10.421	-10.421	0.000	0.000	0.000	0.000
78	E	84	MET	0	0.004	0.000	20.307	-0.026	-0.026	0.000	0.000	0.000	0.000
79	E	85	GLU	-1	-0.878	-0.928	19.832	-14.176	-14.176	0.000	0.000	0.000	0.000
80	E	86	LYS	1	0.869	0.929	20.046	10.259	10.259	0.000	0.000	0.000	0.000
81	E	87	ILE	0	-0.008	0.007	20.348	-0.292	-0.292	0.000	0.000	0.000	0.000
82	E	88	TRP	0	0.020	0.017	16.176	-0.367	-0.367	0.000	0.000	0.000	0.000
83	E	89	HIS	0	0.039	0.032	16.451	-0.797	-0.797	0.000	0.000	0.000	0.000
84	E	90	HIS	1	0.867	0.917	17.433	13.310	13.310	0.000	0.000	0.000	0.000
85	E	91	THR	0	-0.003	-0.035	14.921	-0.092	-0.092	0.000	0.000	0.000	0.000
86	E	92	PHE	0	0.007	0.005	11.497	-0.739	-0.739	0.000	0.000	0.000	0.000
87	E	93	TYR	0	0.035	0.018	14.164	-0.592	-0.592	0.000	0.000	0.000	0.000
88	E	94	ASN	0	-0.063	-0.042	16.512	0.491	0.491	0.000	0.000	0.000	0.000
89	E	95	GLU	-1	-0.877	-0.913	17.400	-14.529	-14.529	0.000	0.000	0.000	0.000
90	E	96	LEU	0	-0.029	-0.018	11.659	-0.200	-0.200	0.000	0.000	0.000	0.000
91	E	97	ARG	1	0.804	0.915	12.755	15.223	15.223	0.000	0.000	0.000	0.000
92	E	98	VAL	0	-0.011	-0.014	8.493	-1.352	-1.352	0.000	0.000	0.000	0.000
93	E	99	ALA	0	0.068	0.047	8.917	1.603	1.603	0.000	0.000	0.000	0.000
94	E	100	PRO	0	-0.013	-0.005	8.207	-3.667	-3.667	0.000	0.000	0.000	0.000
95	E	101	GLU	-1	-0.805	-0.910	7.625	-26.444	-26.444	0.000	0.000	0.000	0.000
96	E	102	GLU	-1	-0.944	-0.973	5.139	-38.216	-38.216	0.000	0.000	0.000	0.000
100	E	106	LEU	0	-0.013	0.000	8.738	1.504	1.504	0.000	0.000	0.000	0.000
101	E	107	LEU	0	0.011	0.000	11.157	0.482	0.482	0.000	0.000	0.000	0.000
102	E	108	THR	0	-0.045	-0.052	14.662	0.323	0.323	0.000	0.000	0.000	0.000
103	E	109	GLU	-1	-0.787	-0.864	17.929	-12.954	-12.954	0.000	0.000	0.000	0.000
104	E	110	ALA	0	0.041	0.029	21.292	0.085	0.085	0.000	0.000	0.000	0.000
105	E	111	PRO	0	-0.003	-0.014	24.910	-0.045	-0.045	0.000	0.000	0.000	0.000
106	E	112	LEU	0	-0.022	-0.009	27.061	0.237	0.237	0.000	0.000	0.000	0.000
107	E	113	ASN	0	0.005	0.001	22.772	0.664	0.664	0.000	0.000	0.000	0.000
108	E	114	PRO	0	-0.003	-0.003	26.643	-0.043	-0.043	0.000	0.000	0.000	0.000
109	E	115	LYS	1	0.885	0.935	25.225	10.796	10.796	0.000	0.000	0.000	0.000
110	E	116	ALA	0	0.093	0.047	24.551	-0.404	-0.404	0.000	0.000	0.000	0.000
111	E	117	ASN	0	-0.029	-0.011	24.588	-0.033	-0.033	0.000	0.000	0.000	0.000
112	E	118	ARG	1	0.837	0.884	19.456	13.278	13.278	0.000	0.000	0.000	0.000
113	E	119	GLU	-1	-0.837	-0.887	20.043	-12.179	-12.179	0.000	0.000	0.000	0.000
114	E	120	LYS	1	0.953	0.982	20.813	10.913	10.913	0.000	0.000	0.000	0.000
115	E	121	MET	0	-0.041	-0.032	17.973	-0.046	-0.046	0.000	0.000	0.000	0.000
116	E	122	THR	0	-0.031	-0.037	15.919	-0.932	-0.932	0.000	0.000	0.000	0.000
117	E	123	GLN	0	-0.014	-0.011	16.346	-0.307	-0.307	0.000	0.000	0.000	0.000
118	E	124	ILE	0	-0.022	-0.003	17.531	-0.376	-0.376	0.000	0.000	0.000	0.000
119	E	125	MET	0	-0.038	-0.016	12.697	-1.054	-1.054	0.000	0.000	0.000	0.000
120	E	126	PHE	0	0.019	0.007	10.459	-1.155	-1.155	0.000	0.000	0.000	0.000
121	E	127	GLU	-1	-0.849	-0.891	14.224	-13.997	-13.997	0.000	0.000	0.000	0.000
122	E	128	THR	0	-0.061	-0.038	17.340	0.118	0.118	0.000	0.000	0.000	0.000
123	E	129	PHE	0	-0.066	-0.052	12.675	-0.033	-0.033	0.000	0.000	0.000	0.000
124	E	130	ASN	0	-0.042	-0.002	11.774	-1.347	-1.347	0.000	0.000	0.000	0.000
125	E	131	VAL	0	0.012	0.019	8.154	-1.594	-1.594	0.000	0.000	0.000	0.000
127	E	133	ALA	0	0.003	-0.005	6.369	1.475	1.475	0.000	0.000	0.000	0.000
128	E	134	MET	0	-0.038	0.004	7.881	-1.087	-1.087	0.000	0.000	0.000	0.000
129	E	135	TYR	0	0.025	0.011	10.208	0.670	0.670	0.000	0.000	0.000	0.000
130	E	136	VAL	0	0.018	0.012	12.624	0.026	0.026	0.000	0.000	0.000	0.000
131	E	137	ALA	0	0.020	0.016	16.065	0.466	0.466	0.000	0.000	0.000	0.000
132	E	138	ILE	0	-0.008	-0.010	17.829	0.248	0.248	0.000	0.000	0.000	0.000
133	E	139	GLN	0	0.017	-0.011	20.991	0.441	0.441	0.000	0.000	0.000	0.000
134	E	140	ALA	0	0.066	0.020	21.986	-0.184	-0.184	0.000	0.000	0.000	0.000
135	E	141	VAL	0	-0.009	-0.005	21.570	0.237	0.237	0.000	0.000	0.000	0.000
136	E	142	LEU	0	-0.012	0.015	16.946	-0.117	-0.117	0.000	0.000	0.000	0.000
137	E	143	SER	0	0.033	-0.010	20.356	-0.306	-0.306	0.000	0.000	0.000	0.000
138	E	144	LEU	0	-0.043	-0.003	23.436	0.220	0.220	0.000	0.000	0.000	0.000
139	E	145	TYR	0	-0.017	-0.016	18.727	0.014	0.014	0.000	0.000	0.000	0.000
140	E	146	ALA	0	0.016	0.012	20.725	-0.038	-0.038	0.000	0.000	0.000	0.000
141	E	147	SER	0	-0.090	-0.044	22.017	0.417	0.417	0.000	0.000	0.000	0.000
142	E	148	GLY	0	0.024	0.019	24.199	0.506	0.506	0.000	0.000	0.000	0.000
143	E	149	ARG	1	0.784	0.874	25.269	10.898	10.898	0.000	0.000	0.000	0.000
144	E	150	THR	0	0.028	0.014	24.501	-0.314	-0.314	0.000	0.000	0.000	0.000
145	E	151	THR	0	0.037	0.016	26.605	-0.101	-0.101	0.000	0.000	0.000	0.000
146	E	152	GLY	0	-0.007	-0.003	30.093	-0.003	-0.003	0.000	0.000	0.000	0.000
147	E	153	ILE	0	-0.031	-0.016	31.426	-0.043	-0.043	0.000	0.000	0.000	0.000
148	E	154	VAL	0	-0.016	0.003	27.084	0.051	0.051	0.000	0.000	0.000	0.000
149	E	155	LEU	0	-0.013	0.000	30.415	0.184	0.184	0.000	0.000	0.000	0.000
150	E	156	ASP	-1	-0.850	-0.922	26.187	-11.562	-11.562	0.000	0.000	0.000	0.000
151	E	157	SER	0	0.007	-0.010	29.627	0.201	0.201	0.000	0.000	0.000	0.000
152	E	158	GLY	0	0.034	0.016	28.882	-0.168	-0.168	0.000	0.000	0.000	0.000
153	E	159	ASP	-1	-0.833	-0.912	29.271	-9.382	-9.382	0.000	0.000	0.000	0.000
154	E	160	GLY	0	0.048	0.015	30.354	0.287	0.287	0.000	0.000	0.000	0.000
155	E	161	VAL	0	-0.030	0.003	29.381	0.165	0.165	0.000	0.000	0.000	0.000
156	E	162	THR	0	0.008	0.004	31.365	-0.312	-0.312	0.000	0.000	0.000	0.000
157	E	163	HIS	0	0.025	0.025	29.071	0.242	0.242	0.000	0.000	0.000	0.000
158	E	164	ASN	0	0.016	0.020	31.985	0.115	0.115	0.000	0.000	0.000	0.000
159	E	165	VAL	0	0.017	-0.006	27.365	0.021	0.021	0.000	0.000	0.000	0.000
160	E	166	PRO	0	0.029	0.021	30.453	-0.181	-0.181	0.000	0.000	0.000	0.000
161	E	167	ILE	0	-0.029	-0.015	25.791	-0.203	-0.203	0.000	0.000	0.000	0.000
162	E	168	TYR	0	-0.009	-0.025	29.315	0.287	0.287	0.000	0.000	0.000	0.000
163	E	169	GLU	-1	-0.886	-0.933	28.415	-9.955	-9.955	0.000	0.000	0.000	0.000
164	E	170	GLY	0	0.014	0.010	24.456	-0.336	-0.336	0.000	0.000	0.000	0.000
165	E	171	TYR	0	-0.019	-0.009	22.330	-0.584	-0.584	0.000	0.000	0.000	0.000
166	E	172	ALA	0	0.018	0.010	25.906	0.404	0.404	0.000	0.000	0.000	0.000
167	E	173	LEU	0	0.007	0.004	27.848	0.023	0.023	0.000	0.000	0.000	0.000
168	E	174	PRO	0	0.010	-0.017	29.186	0.213	0.213	0.000	0.000	0.000	0.000
169	E	175	HIS	0	-0.033	-0.016	31.664	-0.048	-0.048	0.000	0.000	0.000	0.000
170	E	176	ALA	0	-0.001	-0.010	34.484	0.282	0.282	0.000	0.000	0.000	0.000
171	E	177	ILE	0	-0.031	0.010	29.186	-0.011	-0.011	0.000	0.000	0.000	0.000
172	E	178	MET	0	-0.052	-0.007	33.433	0.264	0.264	0.000	0.000	0.000	0.000
173	E	179	ARG	1	0.854	0.906	29.961	9.246	9.246	0.000	0.000	0.000	0.000
174	E	180	LEU	0	0.031	0.029	34.809	0.220	0.220	0.000	0.000	0.000	0.000
175	E	181	ASP	-1	-0.919	-0.968	34.710	-8.933	-8.933	0.000	0.000	0.000	0.000
176	E	182	LEU	0	0.004	-0.001	36.403	0.110	0.110	0.000	0.000	0.000	0.000
177	E	183	ALA	0	-0.040	-0.014	33.319	-0.166	-0.166	0.000	0.000	0.000	0.000
178	E	184	GLY	0	0.051	0.033	33.814	0.190	0.190	0.000	0.000	0.000	0.000
179	E	185	ARG	1	0.777	0.875	30.542	9.666	9.666	0.000	0.000	0.000	0.000
180	E	186	ASP	-1	-0.782	-0.899	36.001	-8.042	-8.042	0.000	0.000	0.000	0.000
181	E	187	LEU	0	-0.009	-0.002	37.794	0.211	0.211	0.000	0.000	0.000	0.000
182	E	188	THR	0	-0.003	-0.002	36.497	0.104	0.104	0.000	0.000	0.000	0.000
183	E	189	ASP	-1	-0.795	-0.881	39.570	-7.730	-7.730	0.000	0.000	0.000	0.000
184	E	190	TYR	0	0.011	0.009	41.874	0.208	0.208	0.000	0.000	0.000	0.000
185	E	191	LEU	0	-0.004	-0.005	41.976	0.176	0.176	0.000	0.000	0.000	0.000
186	E	192	MET	0	-0.011	-0.002	41.885	0.038	0.038	0.000	0.000	0.000	0.000
187	E	193	LYS	1	0.929	0.991	44.896	6.448	6.448	0.000	0.000	0.000	0.000
188	E	194	ILE	0	0.003	0.008	47.389	0.152	0.152	0.000	0.000	0.000	0.000
189	E	195	LEU	0	-0.003	0.004	45.731	0.125	0.125	0.000	0.000	0.000	0.000
190	E	196	THR	0	-0.090	-0.055	48.022	0.126	0.126	0.000	0.000	0.000	0.000
191	E	197	GLU	-1	-0.936	-0.975	50.712	-5.945	-5.945	0.000	0.000	0.000	0.000
192	E	198	ARG	1	0.743	0.855	51.977	6.190	6.190	0.000	0.000	0.000	0.000
193	E	199	GLY	0	-0.005	0.000	53.876	0.065	0.065	0.000	0.000	0.000	0.000
194	E	200	TYR	0	-0.008	-0.009	49.321	0.003	0.003	0.000	0.000	0.000	0.000
195	E	201	SER	0	-0.021	-0.018	47.381	-0.004	-0.004	0.000	0.000	0.000	0.000
196	E	202	PHE	0	0.028	0.019	48.127	0.081	0.081	0.000	0.000	0.000	0.000
197	E	203	VAL	0	-0.022	-0.029	45.180	-0.139	-0.139	0.000	0.000	0.000	0.000
198	E	204	THR	0	0.031	0.016	45.083	-0.237	-0.237	0.000	0.000	0.000	0.000
199	E	205	THR	0	-0.014	-0.015	41.415	-0.152	-0.152	0.000	0.000	0.000	0.000
200	E	206	ALA	0	-0.032	-0.012	40.284	-0.242	-0.242	0.000	0.000	0.000	0.000
201	E	207	GLU	-1	-0.800	-0.910	40.597	-7.085	-7.085	0.000	0.000	0.000	0.000
202	E	208	ARG	1	0.882	0.910	36.813	8.082	8.082	0.000	0.000	0.000	0.000
203	E	209	GLU	-1	-0.828	-0.901	33.985	-9.466	-9.466	0.000	0.000	0.000	0.000
204	E	210	ILE	0	0.004	0.033	37.422	-0.114	-0.114	0.000	0.000	0.000	0.000
205	E	211	VAL	0	0.030	0.004	40.126	0.013	0.013	0.000	0.000	0.000	0.000
206	E	212	ARG	1	0.774	0.859	32.868	9.447	9.447	0.000	0.000	0.000	0.000
207	E	213	ASP	-1	-0.803	-0.859	36.635	-8.635	-8.635	0.000	0.000	0.000	0.000
208	E	214	ILE	0	0.022	0.001	37.818	0.019	0.019	0.000	0.000	0.000	0.000
209	E	215	LYS	1	0.837	0.899	34.761	8.790	8.790	0.000	0.000	0.000	0.000
210	E	216	GLU	-1	-0.905	-0.955	33.243	-9.591	-9.591	0.000	0.000	0.000	0.000
211	E	217	LYS	1	0.808	0.906	36.429	8.502	8.502	0.000	0.000	0.000	0.000
212	E	218	LEU	0	-0.008	-0.004	39.572	0.127	0.127	0.000	0.000	0.000	0.000
213	E	219	CYS	0	-0.062	0.005	40.842	0.228	0.228	0.000	0.000	0.000	0.000
214	E	220	TYR	0	-0.096	-0.073	40.970	-0.222	-0.222	0.000	0.000	0.000	0.000
215	E	221	VAL	0	-0.001	0.005	40.488	0.099	0.099	0.000	0.000	0.000	0.000
216	E	222	ALA	0	0.037	0.032	43.187	0.016	0.016	0.000	0.000	0.000	0.000
217	E	223	LEU	0	0.015	0.012	45.665	-0.059	-0.059	0.000	0.000	0.000	0.000
218	E	224	ASP	-1	-0.830	-0.925	47.354	-5.953	-5.953	0.000	0.000	0.000	0.000
219	E	225	PHE	0	0.074	0.021	49.120	0.027	0.027	0.000	0.000	0.000	0.000
220	E	226	GLU	-1	-0.913	-0.949	51.055	-5.589	-5.589	0.000	0.000	0.000	0.000
221	E	227	ASN	0	-0.039	-0.038	54.013	0.147	0.147	0.000	0.000	0.000	0.000
222	E	228	GLU	-1	-0.815	-0.881	49.626	-6.297	-6.297	0.000	0.000	0.000	0.000
223	E	229	MET	0	-0.027	-0.015	52.950	0.009	0.009	0.000	0.000	0.000	0.000
224	E	230	ALA	0	-0.007	0.004	54.873	0.076	0.076	0.000	0.000	0.000	0.000
225	E	231	THR	0	-0.017	-0.008	54.897	0.115	0.115	0.000	0.000	0.000	0.000
226	E	232	ALA	0	-0.016	-0.010	53.959	0.042	0.042	0.000	0.000	0.000	0.000
227	E	233	ALA	0	-0.045	-0.014	56.078	0.060	0.060	0.000	0.000	0.000	0.000
228	E	234	SER	0	-0.045	-0.023	59.367	0.138	0.138	0.000	0.000	0.000	0.000
229	E	235	SER	0	-0.071	-0.032	58.040	0.036	0.036	0.000	0.000	0.000	0.000
230	E	236	SER	0	0.047	0.019	56.878	-0.052	-0.052	0.000	0.000	0.000	0.000
231	E	237	SER	0	-0.043	-0.035	55.149	-0.127	-0.127	0.000	0.000	0.000	0.000
232	E	238	LEU	0	0.005	0.007	50.625	-0.115	-0.115	0.000	0.000	0.000	0.000
233	E	239	GLU	-1	-0.898	-0.939	50.628	-6.123	-6.123	0.000	0.000	0.000	0.000
234	E	240	LYS	1	0.850	0.924	46.919	6.659	6.659	0.000	0.000	0.000	0.000
235	E	241	SER	0	0.021	0.007	49.395	0.098	0.098	0.000	0.000	0.000	0.000
236	E	242	TYR	0	-0.048	-0.057	40.131	-0.087	-0.087	0.000	0.000	0.000	0.000
237	E	243	GLU	-1	-0.942	-0.959	46.190	-6.636	-6.636	0.000	0.000	0.000	0.000
238	E	244	LEU	0	0.010	0.002	45.033	-0.208	-0.208	0.000	0.000	0.000	0.000
239	E	245	PRO	0	-0.011	-0.019	42.032	0.056	0.056	0.000	0.000	0.000	0.000
240	E	246	ASP	-1	-0.903	-0.948	44.716	-6.404	-6.404	0.000	0.000	0.000	0.000
241	E	247	GLY	0	-0.014	0.011	48.194	0.131	0.131	0.000	0.000	0.000	0.000
242	E	248	GLN	0	-0.075	-0.038	49.983	0.165	0.165	0.000	0.000	0.000	0.000
243	E	249	VAL	0	0.005	-0.015	49.688	-0.154	-0.154	0.000	0.000	0.000	0.000
244	E	250	ILE	0	-0.008	0.011	46.918	0.114	0.114	0.000	0.000	0.000	0.000
245	E	251	THR	0	-0.010	-0.006	49.621	-0.085	-0.085	0.000	0.000	0.000	0.000
246	E	252	ILE	0	-0.011	-0.001	45.588	0.023	0.023	0.000	0.000	0.000	0.000
247	E	253	GLY	0	0.117	0.065	50.236	-0.040	-0.040	0.000	0.000	0.000	0.000
248	E	254	ASN	0	0.027	0.013	49.735	-0.198	-0.198	0.000	0.000	0.000	0.000
249	E	255	GLU	-1	-0.788	-0.886	47.649	-6.305	-6.305	0.000	0.000	0.000	0.000
250	E	256	ARG	1	0.804	0.880	45.031	6.674	6.674	0.000	0.000	0.000	0.000
251	E	257	PHE	0	0.059	0.024	44.559	-0.162	-0.162	0.000	0.000	0.000	0.000
252	E	258	ARG	1	0.922	0.949	46.016	6.149	6.149	0.000	0.000	0.000	0.000
253	E	259	CYS	0	0.007	0.016	41.574	-0.098	-0.098	0.000	0.000	0.000	0.000
254	E	260	PRO	0	-0.038	-0.009	40.649	-0.073	-0.073	0.000	0.000	0.000	0.000
255	E	261	GLU	-1	-0.722	-0.802	42.091	-6.827	-6.827	0.000	0.000	0.000	0.000
256	E	262	THR	0	-0.009	-0.008	42.478	0.067	0.067	0.000	0.000	0.000	0.000
257	E	263	LEU	0	-0.023	-0.009	37.689	-0.064	-0.064	0.000	0.000	0.000	0.000
258	E	264	PHE	0	-0.008	-0.019	40.917	-0.098	-0.098	0.000	0.000	0.000	0.000
259	E	265	GLN	0	-0.031	-0.029	43.947	0.212	0.212	0.000	0.000	0.000	0.000
260	E	266	PRO	0	0.033	0.022	42.695	0.046	0.046	0.000	0.000	0.000	0.000
261	E	267	SER	0	0.052	0.033	44.912	-0.026	-0.026	0.000	0.000	0.000	0.000
262	E	268	PHE	0	-0.069	-0.033	46.636	0.107	0.107	0.000	0.000	0.000	0.000
263	E	269	ILE	0	-0.063	-0.037	42.235	0.024	0.024	0.000	0.000	0.000	0.000
264	E	270	GLY	0	-0.032	-0.001	46.592	-0.020	-0.020	0.000	0.000	0.000	0.000
265	E	271	MET	0	-0.030	-0.008	40.243	-0.098	-0.098	0.000	0.000	0.000	0.000
266	E	272	GLU	-1	-0.919	-0.966	45.949	-6.264	-6.264	0.000	0.000	0.000	0.000
267	E	273	SER	0	-0.068	-0.029	42.637	-0.023	-0.023	0.000	0.000	0.000	0.000
268	E	274	ALA	0	0.025	0.002	43.530	0.033	0.033	0.000	0.000	0.000	0.000
269	E	275	GLY	0	0.054	0.022	42.534	-0.159	-0.159	0.000	0.000	0.000	0.000
270	E	276	ILE	0	-0.013	-0.016	37.514	-0.072	-0.072	0.000	0.000	0.000	0.000
271	E	277	HIS	0	0.029	0.038	39.144	-0.358	-0.358	0.000	0.000	0.000	0.000
272	E	278	GLU	-1	-0.835	-0.916	41.704	-6.783	-6.783	0.000	0.000	0.000	0.000
273	E	279	THR	0	-0.044	-0.038	37.707	0.024	0.024	0.000	0.000	0.000	0.000
274	E	280	THR	0	-0.004	-0.030	36.665	-0.233	-0.233	0.000	0.000	0.000	0.000
275	E	281	TYR	0	0.003	0.001	38.459	-0.082	-0.082	0.000	0.000	0.000	0.000
276	E	282	ASN	0	0.004	-0.009	41.244	0.093	0.093	0.000	0.000	0.000	0.000
277	E	283	SER	0	-0.061	-0.037	35.631	-0.075	-0.075	0.000	0.000	0.000	0.000
278	E	284	ILE	0	0.045	0.015	37.504	-0.080	-0.080	0.000	0.000	0.000	0.000
279	E	285	MET	0	-0.036	-0.029	38.947	0.009	0.009	0.000	0.000	0.000	0.000
280	E	286	LYS	1	0.888	0.980	38.800	7.636	7.636	0.000	0.000	0.000	0.000
281	E	287	CYS	0	-0.064	-0.030	36.303	-0.197	-0.197	0.000	0.000	0.000	0.000
282	E	288	ASP	-1	-0.850	-0.928	38.101	-7.488	-7.488	0.000	0.000	0.000	0.000
283	E	289	ILE	0	-0.033	-0.027	39.902	-0.045	-0.045	0.000	0.000	0.000	0.000
284	E	290	ASP	-1	-0.915	-0.947	40.651	-7.231	-7.231	0.000	0.000	0.000	0.000
285	E	291	ILE	0	0.020	0.007	34.802	-0.031	-0.031	0.000	0.000	0.000	0.000
286	E	292	ARG	1	0.884	0.948	37.722	7.110	7.110	0.000	0.000	0.000	0.000
287	E	293	LYS	1	0.942	0.961	39.571	6.952	6.952	0.000	0.000	0.000	0.000
288	E	294	ASP	-1	-0.852	-0.918	35.039	-8.495	-8.495	0.000	0.000	0.000	0.000
289	E	295	LEU	0	-0.042	-0.019	33.922	-0.215	-0.215	0.000	0.000	0.000	0.000
290	E	296	TYR	0	0.049	0.004	36.127	-0.063	-0.063	0.000	0.000	0.000	0.000
291	E	297	ALA	0	-0.010	0.009	37.469	0.040	0.040	0.000	0.000	0.000	0.000
292	E	298	ASN	0	-0.064	-0.050	32.375	-0.326	-0.326	0.000	0.000	0.000	0.000
293	E	299	ASN	0	0.069	0.040	33.045	-0.112	-0.112	0.000	0.000	0.000	0.000
294	E	300	VAL	0	-0.017	-0.001	27.903	0.061	0.061	0.000	0.000	0.000	0.000
295	E	301	MET	0	-0.034	-0.008	31.149	0.028	0.028	0.000	0.000	0.000	0.000
296	E	302	SER	0	-0.027	-0.026	26.126	-0.345	-0.345	0.000	0.000	0.000	0.000
297	E	303	GLY	0	0.075	0.052	27.136	0.278	0.278	0.000	0.000	0.000	0.000
298	E	304	GLY	0	-0.021	-0.028	28.153	0.215	0.215	0.000	0.000	0.000	0.000
299	E	305	THR	0	-0.011	-0.014	30.094	0.265	0.265	0.000	0.000	0.000	0.000
300	E	306	THR	0	-0.012	-0.009	30.876	0.280	0.280	0.000	0.000	0.000	0.000
301	E	307	MET	0	-0.039	-0.014	30.625	-0.035	-0.035	0.000	0.000	0.000	0.000
302	E	308	TYR	0	-0.011	0.008	33.632	0.071	0.071	0.000	0.000	0.000	0.000
303	E	309	PRO	0	0.029	0.003	37.485	-0.022	-0.022	0.000	0.000	0.000	0.000
304	E	310	GLY	0	0.071	0.041	39.916	0.097	0.097	0.000	0.000	0.000	0.000
305	E	311	ILE	0	-0.001	0.003	36.555	0.103	0.103	0.000	0.000	0.000	0.000
306	E	312	ALA	0	0.018	0.005	36.980	0.010	0.010	0.000	0.000	0.000	0.000
307	E	313	ASP	-1	-0.880	-0.943	38.764	-7.513	-7.513	0.000	0.000	0.000	0.000
308	E	314	ARG	1	0.692	0.797	42.475	6.950	6.950	0.000	0.000	0.000	0.000
309	E	315	MET	0	0.005	0.008	37.906	0.136	0.136	0.000	0.000	0.000	0.000
310	E	316	GLN	0	-0.041	-0.022	41.153	0.156	0.156	0.000	0.000	0.000	0.000
311	E	317	LYS	1	0.888	0.950	42.454	6.578	6.578	0.000	0.000	0.000	0.000
312	E	318	GLU	-1	-0.820	-0.897	43.944	-6.504	-6.504	0.000	0.000	0.000	0.000
313	E	319	ILE	0	-0.014	-0.013	39.332	0.048	0.048	0.000	0.000	0.000	0.000
314	E	320	THR	0	-0.082	-0.067	43.861	0.064	0.064	0.000	0.000	0.000	0.000
315	E	321	ALA	0	-0.020	0.002	46.506	0.124	0.124	0.000	0.000	0.000	0.000
316	E	322	LEU	0	-0.002	0.011	44.952	0.109	0.109	0.000	0.000	0.000	0.000
317	E	323	ALA	0	-0.029	-0.003	44.958	0.018	0.018	0.000	0.000	0.000	0.000
318	E	324	PRO	0	-0.006	-0.001	46.756	0.132	0.132	0.000	0.000	0.000	0.000
319	E	325	SER	0	0.053	0.003	48.637	-0.131	-0.131	0.000	0.000	0.000	0.000
320	E	326	THR	0	-0.047	-0.019	49.642	-0.042	-0.042	0.000	0.000	0.000	0.000
321	E	327	MET	0	-0.036	0.012	43.465	-0.152	-0.152	0.000	0.000	0.000	0.000
322	E	328	LYS	1	0.920	0.951	41.530	7.172	7.172	0.000	0.000	0.000	0.000
323	E	329	ILE	0	0.039	0.031	41.133	-0.218	-0.218	0.000	0.000	0.000	0.000
324	E	330	LYS	1	0.910	0.950	35.655	8.719	8.719	0.000	0.000	0.000	0.000
325	E	331	ILE	0	0.017	0.027	35.718	-0.182	-0.182	0.000	0.000	0.000	0.000
326	E	332	ILE	0	-0.081	-0.035	30.916	0.028	0.028	0.000	0.000	0.000	0.000
327	E	333	ALA	0	0.039	0.012	31.819	-0.188	-0.188	0.000	0.000	0.000	0.000
328	E	334	PRO	0	0.021	0.021	27.382	0.175	0.175	0.000	0.000	0.000	0.000
329	E	335	PRO	0	0.006	0.018	28.214	0.188	0.188	0.000	0.000	0.000	0.000
330	E	336	GLU	-1	-0.821	-0.917	23.762	-12.119	-12.119	0.000	0.000	0.000	0.000
331	E	337	ARG	1	0.885	0.933	25.201	9.298	9.298	0.000	0.000	0.000	0.000
332	E	338	LYS	1	0.921	0.958	26.195	10.967	10.967	0.000	0.000	0.000	0.000
333	E	339	TYR	0	-0.027	-0.031	21.361	-0.066	-0.066	0.000	0.000	0.000	0.000
334	E	340	SER	0	0.034	0.011	20.824	-0.512	-0.512	0.000	0.000	0.000	0.000
335	E	341	VAL	0	-0.007	0.018	19.575	-0.543	-0.543	0.000	0.000	0.000	0.000
336	E	342	TRP	0	-0.023	-0.022	13.179	-0.015	-0.015	0.000	0.000	0.000	0.000
337	E	343	ILE	0	0.030	0.017	15.995	-1.071	-1.071	0.000	0.000	0.000	0.000
338	E	344	GLY	0	0.009	0.010	16.565	-0.759	-0.759	0.000	0.000	0.000	0.000
339	E	345	GLY	0	0.007	0.005	14.699	-0.478	-0.478	0.000	0.000	0.000	0.000
340	E	346	SER	0	-0.032	-0.025	12.093	-2.277	-2.277	0.000	0.000	0.000	0.000
341	E	347	ILE	0	0.005	0.005	12.159	-1.567	-1.567	0.000	0.000	0.000	0.000
342	E	348	LEU	0	-0.030	-0.010	13.385	-0.786	-0.786	0.000	0.000	0.000	0.000
343	E	349	ALA	0	0.017	-0.003	8.438	-0.624	-0.624	0.000	0.000	0.000	0.000
344	E	350	SER	0	-0.048	-0.037	8.257	-4.246	-4.246	0.000	0.000	0.000	0.000
345	E	351	LEU	0	-0.064	-0.014	10.299	0.278	0.278	0.000	0.000	0.000	0.000
346	E	352	SER	0	0.001	-0.007	10.594	-1.052	-1.052	0.000	0.000	0.000	0.000
347	E	353	THR	0	0.023	-0.002	11.140	-1.268	-1.268	0.000	0.000	0.000	0.000
348	E	354	PHE	0	0.051	0.020	8.812	0.919	0.919	0.000	0.000	0.000	0.000
349	E	355	GLN	0	-0.040	-0.018	5.657	1.180	1.180	0.000	0.000	0.000	0.000
350	E	356	GLN	0	0.002	-0.018	8.678	-0.638	-0.638	0.000	0.000	0.000	0.000
351	E	357	MET	0	-0.044	-0.012	11.188	1.815	1.815	0.000	0.000	0.000	0.000
352	E	358	TRP	0	-0.090	-0.026	6.371	0.079	0.079	0.000	0.000	0.000	0.000
353	E	359	ILE	0	0.054	0.051	9.720	0.441	0.441	0.000	0.000	0.000	0.000
354	E	360	THR	0	-0.045	-0.077	8.150	-1.283	-1.283	0.000	0.000	0.000	0.000
355	E	361	LYS	1	0.830	0.898	9.663	20.027	20.027	0.000	0.000	0.000	0.000
356	E	362	GLN	0	-0.030	-0.018	11.064	0.231	0.231	0.000	0.000	0.000	0.000
357	E	363	GLU	-1	-0.747	-0.851	12.397	-19.171	-19.171	0.000	0.000	0.000	0.000
358	E	364	TYR	0	-0.051	-0.061	14.368	1.235	1.235	0.000	0.000	0.000	0.000
359	E	365	ASP	-1	-0.826	-0.897	15.720	-16.345	-16.345	0.000	0.000	0.000	0.000
360	E	366	GLU	-1	-1.006	-0.992	17.557	-14.641	-14.641	0.000	0.000	0.000	0.000
361	E	367	ALA	0	-0.059	-0.029	19.077	0.737	0.737	0.000	0.000	0.000	0.000
362	E	368	GLY	0	0.000	0.016	19.678	0.579	0.579	0.000	0.000	0.000	0.000
363	E	369	PRO	0	-0.004	-0.032	19.353	-0.372	-0.372	0.000	0.000	0.000	0.000
364	E	370	SER	0	-0.031	-0.018	20.200	-0.035	-0.035	0.000	0.000	0.000	0.000
365	E	371	ILE	0	0.016	0.017	15.800	0.289	0.289	0.000	0.000	0.000	0.000
366	E	372	VAL	0	-0.024	-0.001	16.099	-0.428	-0.428	0.000	0.000	0.000	0.000
367	E	373	HIS	0	-0.126	-0.067	18.346	-0.086	-0.086	0.000	0.000	0.000	0.000
368	E	374	ARG	0	0.117	0.078	21.354	0.040	0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:7:THR)