FMO DATABASE

FMODB ID: 2G91R

Calculation Name: 1DS1-A-Xray549

Preferred Name:

Target Type:

Ligand Name: 2-oxoglutaric acid | s-1,2-propanediol | fe (ii) ion

Ligand 3-letter code: AKG | PGO | FE2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1DS1

Chain ID: A

ChEMBL ID:

UniProt ID: Q05581

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

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) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-4861310.082614
FMO2-HF: Nuclear repulsion	4737574.584618
FMO2-HF: Total energy	-123735.497995
FMO2-MP2: Total energy	-124097.363744

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:THR)

Summations of interaction energy for fragment #1(A:2: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.
-346.65	-346.339	48.139	-26.042	-22.406	-0.265

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.727 / q_NPA : 0.841

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	VAL	0	0.012	0.006	3.706	4.678	6.670	-0.012	-0.848	-1.132	-0.001
52	A	53	PHE	0	-0.025	-0.003	4.117	-0.142	0.099	0.000	-0.024	-0.216	0.000
57	A	58	SER	0	-0.045	-0.066	2.369	2.729	4.939	0.564	-1.236	-1.538	0.004
58	A	59	GLU	-1	-0.836	-0.930	4.637	-29.268	-29.182	-0.001	-0.004	-0.080	0.000
59	A	60	ASP	-1	-0.753	-0.825	1.741	-146.527	-153.960	29.871	-13.507	-8.932	-0.145
60	A	61	GLY	0	0.042	0.027	4.472	0.493	0.598	-0.001	-0.007	-0.096	0.000
61	A	62	HIS	0	-0.042	-0.036	2.207	-15.715	-13.955	7.521	-4.509	-4.772	-0.054
62	A	63	LEU	0	0.024	0.019	1.843	-42.745	-42.268	10.194	-5.601	-5.070	-0.069
63	A	64	LEU	0	-0.016	-0.005	3.642	12.959	13.753	0.004	-0.305	-0.493	0.000
259	A	260	GLU	-1	-0.883	-0.921	4.914	-55.519	-55.440	-0.001	-0.001	-0.077	0.000
4	A	5	ASP	-1	-0.838	-0.889	5.732	-22.220	-22.220	0.000	0.000	0.000	0.000
5	A	6	CYS	0	-0.040	-0.028	9.228	1.035	1.035	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.001	-0.016	11.654	1.947	1.947	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.032	-0.017	14.544	1.268	1.268	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.037	0.020	10.762	1.478	1.478	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.033	0.026	16.239	0.393	0.393	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.031	-0.036	18.323	0.424	0.424	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.890	-0.940	18.288	-14.558	-14.558	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.024	0.005	13.854	0.296	0.296	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.940	0.971	18.422	14.222	14.222	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.009	0.000	21.839	0.466	0.466	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.055	-0.030	17.906	0.449	0.449	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.036	0.013	20.790	0.260	0.260	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.032	-0.010	22.393	0.430	0.430	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.878	0.944	23.633	12.708	12.708	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.002	0.029	21.891	0.260	0.260	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.035	0.013	26.572	0.224	0.224	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.870	0.915	26.208	10.985	10.985	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.042	0.035	30.158	-0.137	-0.137	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.055	-0.015	26.383	0.210	0.210	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.826	0.901	24.894	12.071	12.071	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.059	0.032	29.829	0.072	0.072	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.853	-0.924	31.770	-9.614	-9.614	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.021	0.015	25.014	-0.316	-0.316	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.064	-0.063	26.982	-0.273	-0.273	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.020	0.011	28.009	-0.273	-0.273	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.037	-0.029	22.892	-0.217	-0.217	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.024	-0.002	21.623	-0.495	-0.495	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.930	-0.950	23.621	-11.719	-11.719	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.004	0.002	25.255	-0.149	-0.149	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.001	-0.013	20.769	-0.267	-0.267	0.000	0.000	0.000	0.000
35	A	36	HIS	0	0.006	0.004	20.520	-1.072	-1.072	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.013	-0.011	21.342	-0.153	-0.153	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.063	-0.038	21.450	0.046	0.046	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.036	0.023	17.091	-0.347	-0.347	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.003	0.006	17.362	-0.687	-0.687	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.098	-0.051	19.745	0.445	0.445	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.027	0.026	13.586	0.082	0.082	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.033	0.021	13.848	0.132	0.132	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.032	0.019	13.355	-1.093	-1.093	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.001	0.014	10.650	-0.486	-0.486	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.021	0.013	8.528	-1.704	-1.704	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.002	-0.010	9.244	-1.653	-1.653	0.000	0.000	0.000	0.000
47	A	48	THR	0	0.021	0.001	9.511	-0.167	-0.167	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.013	0.006	5.081	-0.735	-0.735	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.014	-0.010	6.376	-2.514	-2.514	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.778	-0.853	8.598	-19.977	-19.977	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.020	-0.022	6.595	0.818	0.818	0.000	0.000	0.000	0.000
53	A	54	ASN	0	0.000	0.015	6.815	0.343	0.343	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.001	0.014	10.456	1.333	1.333	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.937	-0.976	8.234	-23.082	-23.082	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.012	0.024	7.250	0.270	0.270	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.006	-0.010	5.589	-0.151	-0.151	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.906	0.929	8.154	32.349	32.349	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.045	0.024	10.505	0.762	0.762	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.026	-0.016	11.719	1.389	1.389	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.077	-0.041	14.730	0.694	0.694	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.024	0.003	18.568	-0.081	-0.081	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.803	-0.884	20.528	-13.527	-13.527	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.027	0.018	23.188	-0.490	-0.490	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.815	-0.923	24.959	-12.120	-12.120	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.017	-0.017	26.054	0.195	0.195	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.902	-0.940	27.812	-10.636	-10.636	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.086	-0.029	22.793	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.004	-0.003	27.212	0.307	0.307	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.014	0.014	28.226	-0.338	-0.338	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.052	-0.028	25.050	-0.133	-0.133	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.059	-0.021	25.609	0.427	0.427	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.046	0.019	28.111	-0.218	-0.218	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.029	-0.009	29.775	0.288	0.288	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.036	0.028	27.682	-0.589	-0.589	0.000	0.000	0.000	0.000
83	A	84	PRO	0	-0.035	-0.009	28.787	0.219	0.219	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.003	0.000	27.313	0.192	0.192	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.004	-0.003	29.367	0.056	0.056	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.948	-0.977	31.024	-9.585	-9.585	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.893	-0.963	32.376	-9.448	-9.448	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.768	0.853	25.005	12.220	12.220	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.010	-0.017	29.792	-0.195	-0.195	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.045	-0.020	23.560	-0.339	-0.339	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.002	0.018	23.415	0.146	0.146	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.033	-0.050	20.087	-0.286	-0.286	0.000	0.000	0.000	0.000
93	A	94	MET	0	-0.012	0.007	15.066	-0.307	-0.307	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.793	-0.875	18.121	-14.019	-14.019	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.021	0.011	20.214	-0.215	-0.215	0.000	0.000	0.000	0.000
96	A	97	MET	0	-0.038	-0.003	15.081	-0.449	-0.449	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.035	0.012	14.426	-0.739	-0.739	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.027	0.035	16.761	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.020	-0.029	16.587	-0.095	-0.095	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.020	0.003	11.175	-0.048	-0.048	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.038	0.001	13.892	-0.593	-0.593	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.819	0.915	15.636	14.655	14.655	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.744	0.842	12.982	18.636	18.636	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.029	-0.003	9.861	-0.213	-0.213	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.033	0.011	13.934	0.287	0.287	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.031	-0.009	17.433	0.491	0.491	0.000	0.000	0.000	0.000
107	A	108	HIS	0	0.023	-0.006	18.415	0.149	0.149	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.009	0.015	20.476	1.008	1.008	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.011	0.007	21.745	-0.525	-0.525	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.002	-0.029	21.098	0.049	0.049	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.932	0.967	26.158	10.211	10.211	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.781	-0.903	29.423	-10.520	-10.520	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.006	0.003	22.547	0.065	0.065	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.800	0.881	23.291	13.198	13.198	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.032	0.014	27.697	-0.051	-0.051	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.009	0.031	28.882	0.291	0.291	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.039	-0.032	26.660	-0.123	-0.123	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.007	0.000	22.247	-0.325	-0.325	0.000	0.000	0.000	0.000
119	A	120	TYR	0	-0.032	-0.016	20.395	-0.664	-0.664	0.000	0.000	0.000	0.000
120	A	121	HIS	0	-0.021	-0.005	21.176	0.174	0.174	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.739	-0.824	21.010	-14.079	-14.079	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.016	-0.016	18.651	0.386	0.386	0.000	0.000	0.000	0.000
123	A	124	TYR	0	0.038	0.025	21.264	-0.543	-0.543	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.009	0.016	23.536	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.014	0.002	25.394	0.516	0.516	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.007	-0.015	28.797	-0.087	-0.087	0.000	0.000	0.000	0.000
127	A	128	GLY	0	-0.017	-0.006	31.776	0.159	0.159	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.020	0.008	27.045	0.087	0.087	0.000	0.000	0.000	0.000
129	A	130	HIS	0	0.025	0.010	28.207	-0.227	-0.227	0.000	0.000	0.000	0.000
130	A	131	HIS	0	0.001	-0.016	26.350	-0.032	-0.032	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.038	0.022	23.529	-0.425	-0.425	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.056	-0.026	22.896	-0.689	-0.689	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.011	-0.007	20.514	-0.265	-0.265	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.918	-0.952	21.592	-12.078	-12.078	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.012	0.001	22.473	0.152	0.152	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.012	-0.011	22.478	-0.446	-0.446	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.803	-0.887	23.078	-12.225	-12.225	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.029	-0.013	24.724	0.085	0.085	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.009	-0.004	18.261	-0.409	-0.409	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.061	-0.001	18.230	0.454	0.454	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.774	-0.925	18.377	-16.438	-16.438	0.000	0.000	0.000	0.000
142	A	143	PHE	0	-0.048	-0.013	12.599	-0.555	-0.555	0.000	0.000	0.000	0.000
143	A	144	HIS	1	0.840	0.922	16.460	19.706	19.706	0.000	0.000	0.000	0.000
144	A	145	THR	0	0.005	-0.006	15.093	-1.756	-1.756	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.804	-0.877	15.794	-17.100	-17.100	0.000	0.000	0.000	0.000
146	A	147	MET	0	0.000	-0.004	17.669	0.243	0.243	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.049	0.034	19.252	0.421	0.421	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.003	-0.053	20.833	0.505	0.505	0.000	0.000	0.000	0.000
149	A	150	HIS	0	0.010	0.006	23.356	0.633	0.633	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.881	0.936	23.656	10.214	10.214	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.027	-0.017	23.665	-0.299	-0.299	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.007	0.040	16.877	0.735	0.735	0.000	0.000	0.000	0.000
153	A	154	PRO	0	-0.024	0.006	16.866	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	155	ASN	0	0.070	0.052	12.627	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	156	TYR	0	0.012	-0.018	10.157	-2.285	-2.285	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.011	0.005	12.021	2.316	2.316	0.000	0.000	0.000	0.000
157	A	158	MET	0	-0.040	0.004	11.142	-2.998	-2.998	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.004	-0.005	11.634	2.529	2.529	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.023	0.016	12.207	-1.929	-1.929	0.000	0.000	0.000	0.000
160	A	161	CYS	0	-0.060	-0.012	14.615	1.754	1.754	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.019	0.009	16.259	0.139	0.139	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.776	0.859	19.817	12.910	12.910	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.055	0.028	17.348	-0.532	-0.532	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.796	-0.903	18.753	-15.360	-15.360	0.000	0.000	0.000	0.000
165	A	166	HIS	0	-0.043	-0.049	21.128	-0.717	-0.717	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.897	-0.925	22.847	-11.840	-11.840	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.811	0.905	17.258	16.872	16.872	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.043	0.011	17.595	-0.783	-0.783	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.055	-0.018	17.397	-0.320	-0.320	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.012	-0.004	12.654	-1.081	-1.081	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.022	-0.024	10.669	2.147	2.147	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.021	-0.010	10.118	-2.873	-2.873	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.014	-0.005	7.025	0.963	0.963	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.030	0.036	9.328	-1.163	-1.163	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.010	-0.032	7.505	1.723	1.723	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.046	0.011	9.643	1.418	1.418	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.742	0.849	7.675	29.942	29.942	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.812	0.892	7.471	37.210	37.210	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.034	0.021	11.304	1.625	1.625	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.004	-0.004	14.414	1.609	1.609	0.000	0.000	0.000	0.000
181	A	182	PRO	0	-0.020	-0.020	14.200	1.300	1.300	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.053	-0.009	15.883	0.822	0.822	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.063	-0.019	18.985	0.880	0.880	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.815	-0.891	21.256	-11.964	-11.964	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.839	-0.944	24.057	-12.927	-12.927	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.884	0.958	25.437	10.356	10.356	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.023	-0.032	23.614	0.287	0.287	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.885	0.941	20.163	14.707	14.707	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.012	-0.006	23.387	-0.040	-0.040	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.680	0.828	26.652	10.469	10.469	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.050	0.012	21.605	0.232	0.232	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.008	0.017	21.322	-0.221	-0.221	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.842	-0.925	23.741	-12.180	-12.180	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.838	0.924	25.662	11.134	11.134	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.824	0.892	26.731	10.069	10.069	0.000	0.000	0.000	0.000
196	A	197	MET	0	-0.014	0.005	26.875	0.235	0.235	0.000	0.000	0.000	0.000
197	A	198	PRO	0	0.033	0.026	28.254	-0.267	-0.267	0.000	0.000	0.000	0.000
198	A	199	CYS	0	-0.054	-0.013	25.265	-0.506	-0.506	0.000	0.000	0.000	0.000
199	A	200	CYS	0	-0.034	-0.002	27.897	0.462	0.462	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.037	0.022	26.701	-0.468	-0.468	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.738	-0.852	23.181	-13.641	-13.641	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.041	-0.040	26.547	0.435	0.435	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.027	-0.011	27.202	0.353	0.353	0.000	0.000	0.000	0.000
204	A	205	PHE	0	-0.006	-0.005	24.642	0.190	0.190	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.882	0.958	28.679	11.004	11.004	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.013	0.006	33.065	0.169	0.169	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.014	-0.019	35.571	-0.183	-0.183	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.018	0.005	34.495	-0.072	-0.072	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.935	-0.960	37.507	-7.821	-7.821	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.893	-0.945	39.907	-7.774	-7.774	0.000	0.000	0.000	0.000
211	A	212	PRO	0	-0.007	-0.032	37.869	-0.224	-0.224	0.000	0.000	0.000	0.000
212	A	213	GLY	0	-0.012	0.004	36.585	-0.265	-0.265	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.032	-0.011	35.982	-0.184	-0.184	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.058	-0.018	31.683	-0.252	-0.252	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.001	0.007	28.199	0.004	0.004	0.000	0.000	0.000	0.000
216	A	217	GLN	0	-0.043	-0.032	28.971	-0.159	-0.159	0.000	0.000	0.000	0.000
217	A	218	VAL	0	-0.013	-0.008	22.418	-0.246	-0.246	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.804	0.899	23.296	12.651	12.651	0.000	0.000	0.000	0.000
219	A	220	PRO	0	0.008	0.007	21.433	-0.705	-0.705	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.037	0.022	17.583	-1.092	-1.092	0.000	0.000	0.000	0.000
221	A	222	TYR	0	-0.035	-0.024	18.760	0.926	0.926	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.015	0.017	19.410	-0.868	-0.868	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.851	-0.927	18.093	-14.696	-14.696	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.017	-0.002	19.267	-0.451	-0.451	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.938	-0.971	18.480	-14.383	-14.383	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.811	-0.868	12.731	-23.699	-23.699	0.000	0.000	0.000	0.000
227	A	228	PRO	0	-0.010	0.028	15.512	-0.360	-0.360	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.007	-0.016	14.181	-1.514	-1.514	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.029	-0.021	13.752	0.976	0.976	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.005	-0.001	16.690	-0.227	-0.227	0.000	0.000	0.000	0.000
231	A	232	TYR	0	0.000	0.003	17.305	0.884	0.884	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.826	-0.926	18.319	-15.858	-15.858	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.796	0.885	18.817	16.970	16.970	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.875	-0.932	22.304	-12.081	-12.081	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.106	-0.047	23.498	0.718	0.718	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.003	0.000	22.890	0.465	0.465	0.000	0.000	0.000	0.000
237	A	238	ALA	0	-0.003	-0.005	25.894	0.108	0.108	0.000	0.000	0.000	0.000
238	A	239	PRO	0	0.014	0.008	27.636	0.341	0.341	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.856	-0.933	30.332	-8.797	-8.797	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.832	-0.898	33.613	-8.949	-8.949	0.000	0.000	0.000	0.000
241	A	242	PRO	0	0.006	-0.011	32.899	-0.341	-0.341	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.012	0.001	32.002	-0.272	-0.272	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.789	-0.881	29.120	-10.850	-10.850	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.788	0.872	28.026	9.189	9.189	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.943	-0.969	27.979	-10.414	-10.414	0.000	0.000	0.000	0.000
246	A	247	ALA	0	-0.002	0.006	25.951	-0.428	-0.428	0.000	0.000	0.000	0.000
247	A	248	VAL	0	0.037	0.008	23.364	-0.700	-0.700	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.008	0.005	22.953	-0.666	-0.666	0.000	0.000	0.000	0.000
249	A	250	ALA	0	-0.007	-0.006	23.114	-0.491	-0.491	0.000	0.000	0.000	0.000
250	A	251	LEU	0	0.008	0.002	17.708	-0.629	-0.629	0.000	0.000	0.000	0.000
251	A	252	SER	0	0.010	0.007	18.445	-1.081	-1.081	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.812	0.906	18.580	13.806	13.806	0.000	0.000	0.000	0.000
253	A	254	ALA	0	0.022	0.014	17.304	-0.590	-0.590	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.015	-0.016	13.408	-1.494	-1.494	0.000	0.000	0.000	0.000
255	A	256	ASP	-1	-0.827	-0.904	13.946	-18.898	-18.898	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.864	-0.926	15.183	-16.699	-16.699	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.063	-0.017	11.129	-0.804	-0.804	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.028	-0.023	10.168	-3.549	-3.549	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.006	-0.016	8.558	1.344	1.344	0.000	0.000	0.000	0.000
261	A	262	VAL	0	0.015	0.007	5.878	-1.010	-1.010	0.000	0.000	0.000	0.000
262	A	263	TYR	0	0.008	0.012	8.675	2.076	2.076	0.000	0.000	0.000	0.000
263	A	264	LEU	0	-0.042	-0.009	9.616	-1.305	-1.305	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.906	-0.952	12.440	-18.271	-18.271	0.000	0.000	0.000	0.000
265	A	266	PRO	0	-0.007	-0.023	14.671	-0.806	-0.806	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.058	0.030	15.874	0.226	0.226	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.811	-0.887	10.878	-28.850	-28.850	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.048	-0.041	10.448	2.405	2.405	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.002	0.011	5.791	-3.269	-3.269	0.000	0.000	0.000	0.000
270	A	271	ILE	0	-0.009	-0.008	6.951	5.262	5.262	0.000	0.000	0.000	0.000
271	A	272	VAL	0	0.027	0.008	6.178	-7.394	-7.394	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.770	-0.901	7.658	-24.354	-24.354	0.000	0.000	0.000	0.000
273	A	274	ASN	0	-0.071	-0.036	9.533	-0.051	-0.051	0.000	0.000	0.000	0.000
274	A	275	PHE	0	-0.005	-0.013	12.697	2.203	2.203	0.000	0.000	0.000	0.000
275	A	276	ARG	1	0.844	0.919	9.898	24.863	24.863	0.000	0.000	0.000	0.000
276	A	277	THR	0	-0.071	-0.033	7.579	-1.093	-1.093	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.003	0.011	11.054	2.135	2.135	0.000	0.000	0.000	0.000
278	A	279	HIS	0	-0.021	-0.026	11.371	-2.471	-2.471	0.000	0.000	0.000	0.000
279	A	280	ALA	0	0.057	0.030	12.988	1.951	1.951	0.000	0.000	0.000	0.000
280	A	281	ARG	1	0.775	0.881	13.982	14.448	14.448	0.000	0.000	0.000	0.000
281	A	282	THR	0	0.058	0.031	15.653	0.858	0.858	0.000	0.000	0.000	0.000
282	A	283	PRO	0	-0.025	-0.011	18.111	0.039	0.039	0.000	0.000	0.000	0.000
283	A	284	PHE	0	-0.012	-0.017	20.617	-0.483	-0.483	0.000	0.000	0.000	0.000
284	A	285	SER	0	0.039	0.005	22.775	0.190	0.190	0.000	0.000	0.000	0.000
285	A	286	PRO	0	-0.103	-0.045	25.856	-0.185	-0.185	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.817	0.881	27.152	11.757	11.757	0.000	0.000	0.000	0.000
287	A	288	TRP	0	-0.028	-0.015	29.099	0.346	0.346	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.787	-0.879	29.198	-10.766	-10.766	0.000	0.000	0.000	0.000
289	A	290	GLY	0	-0.023	-0.015	30.051	0.161	0.161	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.844	0.923	27.008	10.663	10.663	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.760	-0.880	25.215	-12.171	-12.171	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.920	0.984	14.864	19.054	19.054	0.000	0.000	0.000	0.000
293	A	294	TRP	0	-0.033	-0.036	20.632	0.413	0.413	0.000	0.000	0.000	0.000
294	A	295	LEU	0	0.008	0.007	14.868	-0.712	-0.712	0.000	0.000	0.000	0.000
295	A	296	HIS	1	0.829	0.904	17.667	16.503	16.503	0.000	0.000	0.000	0.000
296	A	297	ARG	1	0.893	0.940	16.235	15.201	15.201	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.010	0.003	16.329	1.261	1.261	0.000	0.000	0.000	0.000
298	A	299	TYR	0	-0.035	-0.046	15.989	-0.958	-0.958	0.000	0.000	0.000	0.000
299	A	300	ILE	0	-0.041	-0.007	14.604	0.956	0.956	0.000	0.000	0.000	0.000
300	A	301	ARG	1	0.903	0.934	16.551	12.809	12.809	0.000	0.000	0.000	0.000
301	A	302	THR	0	0.032	0.012	14.782	0.350	0.350	0.000	0.000	0.000	0.000
302	A	303	ASP	-1	-0.860	-0.944	18.174	-13.903	-13.903	0.000	0.000	0.000	0.000
303	A	304	ARG	1	0.767	0.888	12.509	22.499	22.499	0.000	0.000	0.000	0.000
304	A	305	ASN	0	-0.031	-0.028	17.613	0.417	0.417	0.000	0.000	0.000	0.000
305	A	306	GLY	0	0.020	0.025	20.876	0.309	0.309	0.000	0.000	0.000	0.000
306	A	307	GLN	0	-0.018	-0.018	17.398	-0.041	-0.041	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.054	-0.015	21.185	0.233	0.233	0.000	0.000	0.000	0.000
308	A	309	SER	0	-0.083	-0.056	24.587	0.242	0.242	0.000	0.000	0.000	0.000
309	A	310	GLY	0	-0.009	-0.020	28.241	0.349	0.349	0.000	0.000	0.000	0.000
310	A	311	GLY	0	-0.035	-0.012	29.168	0.211	0.211	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.784	-0.864	25.741	-11.566	-11.566	0.000	0.000	0.000	0.000
312	A	313	ARG	1	0.909	0.948	25.911	10.176	10.176	0.000	0.000	0.000	0.000
313	A	314	ALA	0	-0.011	0.004	22.126	-0.253	-0.253	0.000	0.000	0.000	0.000
314	A	315	GLY	0	-0.010	-0.018	23.675	0.361	0.361	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.799	-0.860	25.643	-10.728	-10.728	0.000	0.000	0.000	0.000
316	A	317	VAL	0	-0.067	-0.031	25.897	-0.487	-0.487	0.000	0.000	0.000	0.000
317	A	318	VAL	0	-0.008	0.007	25.617	0.514	0.514	0.000	0.000	0.000	0.000
318	A	319	ALA	0	0.003	0.000	28.439	-0.107	-0.107	0.000	0.000	0.000	0.000
319	A	320	PHE	0	0.019	-0.008	26.824	-0.370	-0.370	0.000	0.000	0.000	0.000
320	A	321	THR	0	-0.040	-0.030	28.694	0.489	0.489	0.000	0.000	0.000	0.000
321	A	322	PRO	0	0.036	0.047	28.258	-0.503	-0.503	0.000	0.000	0.000	0.000
322	A	323	ARG	1	0.871	0.929	21.085	14.351	14.351	0.000	0.000	0.000	0.000
323	A	324	GLY	-1	-0.803	-0.877	28.014	-10.309	-10.309	0.000	0.000	0.000	0.000

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