FMO DATABASE

FMODB ID: NLRVQ

Calculation Name: 6D0O-C-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-oxoglutaric acid | cobalt (ii) ion

Ligand 3-letter code: AKG | CO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6D0O

Chain ID: C

ChEMBL ID:

UniProt ID: Q8KSC8

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	287
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4185285.561992
FMO2-HF: Nuclear repulsion	4071551.558178
FMO2-HF: Total energy	-113734.003813
FMO2-MP2: Total energy	-114065.548218

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:12:PHE)

Summations of interaction energy for fragment #1(A:12:PHE)

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.
-211.585	-195.744	19.891	-14.906	-20.825	-0.108

Interaction energy analysis for fragmet #1(A:12:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.763 / q_NPA : 0.860

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	14	ARG	1	0.751	0.862	3.232	45.666	48.261	-0.013	-1.269	-1.314	-0.003
4	A	15	ILE	0	-0.020	0.003	2.431	7.324	9.181	0.989	-0.686	-2.159	0.002
5	A	16	ALA	0	-0.014	-0.002	2.564	-15.024	-13.033	0.822	-1.208	-1.605	-0.016
6	A	17	VAL	0	0.011	-0.004	2.933	0.784	3.268	1.368	-0.927	-2.925	0.010
7	A	18	GLN	0	0.003	-0.005	5.191	0.045	0.126	-0.001	-0.002	-0.078	0.000
33	A	44	GLU	-1	-0.715	-0.841	2.002	-116.752	-116.392	14.802	-7.914	-7.248	-0.084
34	A	45	ILE	0	0.014	-0.002	2.543	-4.547	-2.657	0.909	-1.112	-1.686	-0.019
35	A	46	LEU	0	-0.028	-0.011	5.224	1.861	1.913	-0.001	-0.003	-0.048	0.000
36	A	47	ASP	-1	-0.934	-0.957	2.742	-44.143	-42.714	0.189	-0.605	-1.012	-0.004
37	A	48	ALA	0	0.030	0.005	2.646	-0.082	1.717	0.727	-0.823	-1.703	0.004
38	A	49	PHE	0	-0.043	-0.015	3.569	3.807	3.915	0.026	0.017	-0.152	0.000
40	A	51	THR	0	-0.042	-0.002	4.164	2.240	2.402	-0.001	-0.014	-0.147	0.000
41	A	52	TYR	0	0.017	-0.005	3.236	-0.285	0.748	0.075	-0.360	-0.748	0.002
8	A	19	PRO	0	-0.018	0.000	6.075	1.427	1.427	0.000	0.000	0.000	0.000
9	A	20	LEU	0	-0.053	-0.023	8.627	1.050	1.050	0.000	0.000	0.000	0.000
10	A	21	THR	0	-0.028	-0.030	11.482	1.366	1.366	0.000	0.000	0.000	0.000
11	A	22	GLY	0	-0.019	-0.008	10.890	-1.254	-1.254	0.000	0.000	0.000	0.000
12	A	23	VAL	0	-0.036	-0.005	12.299	0.019	0.019	0.000	0.000	0.000	0.000
13	A	24	LEU	0	-0.006	-0.011	10.812	-0.599	-0.599	0.000	0.000	0.000	0.000
14	A	25	GLY	0	0.033	0.021	10.776	0.882	0.882	0.000	0.000	0.000	0.000
15	A	26	ALA	0	-0.023	-0.010	7.433	-0.712	-0.712	0.000	0.000	0.000	0.000
16	A	27	GLU	-1	-0.928	-0.956	9.374	-20.439	-20.439	0.000	0.000	0.000	0.000
17	A	28	ILE	0	-0.004	-0.007	5.469	-2.972	-2.972	0.000	0.000	0.000	0.000
18	A	29	THR	0	0.002	-0.019	7.249	2.105	2.105	0.000	0.000	0.000	0.000
19	A	30	GLY	0	0.006	-0.001	7.167	-3.316	-3.316	0.000	0.000	0.000	0.000
20	A	31	VAL	0	-0.005	0.005	7.900	-0.528	-0.528	0.000	0.000	0.000	0.000
21	A	32	ASP	-1	-0.794	-0.859	10.659	-15.475	-15.475	0.000	0.000	0.000	0.000
22	A	33	LEU	0	-0.024	-0.018	11.861	-0.213	-0.213	0.000	0.000	0.000	0.000
23	A	34	ARG	1	0.805	0.868	15.227	15.882	15.882	0.000	0.000	0.000	0.000
24	A	35	GLU	-1	-0.920	-0.949	16.141	-14.323	-14.323	0.000	0.000	0.000	0.000
25	A	36	PRO	0	-0.051	-0.029	16.051	-0.703	-0.703	0.000	0.000	0.000	0.000
26	A	37	LEU	0	0.004	0.014	10.422	-0.754	-0.754	0.000	0.000	0.000	0.000
27	A	38	ASP	-1	-0.760	-0.841	10.425	-27.597	-27.597	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.842	-0.941	10.952	-22.386	-22.386	0.000	0.000	0.000	0.000
29	A	40	SER	0	-0.065	-0.022	7.576	-1.259	-1.259	0.000	0.000	0.000	0.000
30	A	41	THR	0	-0.001	-0.030	6.595	-5.475	-5.475	0.000	0.000	0.000	0.000
31	A	42	TRP	0	-0.021	-0.010	6.711	-1.837	-1.837	0.000	0.000	0.000	0.000
32	A	43	ASN	0	0.024	0.002	7.158	0.994	0.994	0.000	0.000	0.000	0.000
39	A	50	HIS	0	0.034	0.003	7.124	2.571	2.571	0.000	0.000	0.000	0.000
42	A	53	GLN	0	0.002	0.034	7.788	3.336	3.336	0.000	0.000	0.000	0.000
43	A	54	VAL	0	-0.026	-0.028	10.668	1.153	1.153	0.000	0.000	0.000	0.000
44	A	55	ILE	0	-0.010	0.003	7.278	-0.914	-0.914	0.000	0.000	0.000	0.000
45	A	56	TYR	0	0.010	-0.001	10.553	1.487	1.487	0.000	0.000	0.000	0.000
46	A	57	PHE	0	0.048	0.021	8.824	-1.346	-1.346	0.000	0.000	0.000	0.000
47	A	58	PRO	0	-0.031	-0.025	12.621	1.501	1.501	0.000	0.000	0.000	0.000
48	A	59	GLY	0	0.016	0.007	15.581	0.922	0.922	0.000	0.000	0.000	0.000
49	A	60	GLN	0	-0.007	-0.004	13.371	0.570	0.570	0.000	0.000	0.000	0.000
50	A	61	ALA	0	-0.011	0.003	17.870	0.496	0.496	0.000	0.000	0.000	0.000
51	A	62	ILE	0	-0.011	0.000	18.157	0.261	0.261	0.000	0.000	0.000	0.000
52	A	63	THR	0	-0.007	-0.015	21.438	0.361	0.361	0.000	0.000	0.000	0.000
53	A	64	ASN	0	0.016	-0.002	22.824	-0.700	-0.700	0.000	0.000	0.000	0.000
54	A	65	GLU	-1	-0.771	-0.865	23.505	-11.217	-11.217	0.000	0.000	0.000	0.000
55	A	66	GLN	0	0.031	0.032	19.848	-0.222	-0.222	0.000	0.000	0.000	0.000
56	A	67	HIS	0	-0.079	-0.035	18.949	-0.564	-0.564	0.000	0.000	0.000	0.000
57	A	68	ILE	0	0.006	-0.004	19.034	-0.537	-0.537	0.000	0.000	0.000	0.000
58	A	69	ALA	0	-0.024	-0.012	19.472	-0.296	-0.296	0.000	0.000	0.000	0.000
59	A	70	PHE	0	0.018	0.002	10.984	-0.550	-0.550	0.000	0.000	0.000	0.000
60	A	71	SER	0	0.003	-0.009	15.024	-0.760	-0.760	0.000	0.000	0.000	0.000
61	A	72	ARG	1	0.884	0.942	16.798	13.350	13.350	0.000	0.000	0.000	0.000
62	A	73	ARG	1	0.842	0.930	13.206	20.211	20.211	0.000	0.000	0.000	0.000
63	A	74	PHE	0	0.013	0.006	10.206	-0.644	-0.644	0.000	0.000	0.000	0.000
64	A	75	GLY	0	0.016	0.016	14.511	0.165	0.165	0.000	0.000	0.000	0.000
65	A	76	PRO	0	-0.041	-0.014	18.182	0.041	0.041	0.000	0.000	0.000	0.000
66	A	77	VAL	0	0.016	0.000	21.600	-0.159	-0.159	0.000	0.000	0.000	0.000
67	A	78	ASP	-1	-0.920	-0.963	23.028	-10.167	-10.167	0.000	0.000	0.000	0.000
68	A	79	PRO	0	-0.020	-0.009	25.209	-0.152	-0.152	0.000	0.000	0.000	0.000
69	A	80	VAL	0	-0.012	0.007	26.031	0.240	0.240	0.000	0.000	0.000	0.000
70	A	81	PRO	0	0.032	0.008	27.848	0.211	0.211	0.000	0.000	0.000	0.000
71	A	82	LEU	0	0.008	-0.003	31.338	0.192	0.192	0.000	0.000	0.000	0.000
72	A	83	LEU	0	0.012	0.011	27.361	0.220	0.220	0.000	0.000	0.000	0.000
73	A	84	LYS	1	0.846	0.928	31.510	7.966	7.966	0.000	0.000	0.000	0.000
74	A	85	SER	0	-0.014	-0.023	30.399	-0.232	-0.232	0.000	0.000	0.000	0.000
75	A	86	ILE	0	-0.055	-0.030	28.288	0.270	0.270	0.000	0.000	0.000	0.000
76	A	87	GLU	-1	-0.889	-0.951	31.869	-8.028	-8.028	0.000	0.000	0.000	0.000
77	A	88	GLY	0	-0.013	-0.007	32.884	-0.243	-0.243	0.000	0.000	0.000	0.000
78	A	89	TYR	0	-0.073	-0.060	28.232	-0.063	-0.063	0.000	0.000	0.000	0.000
79	A	90	PRO	0	0.031	0.018	29.962	-0.078	-0.078	0.000	0.000	0.000	0.000
80	A	91	GLU	-1	-0.872	-0.938	25.401	-10.382	-10.382	0.000	0.000	0.000	0.000
81	A	92	VAL	0	-0.030	-0.008	24.618	-0.408	-0.408	0.000	0.000	0.000	0.000
82	A	93	GLN	0	-0.001	-0.009	25.981	0.088	0.088	0.000	0.000	0.000	0.000
83	A	94	MET	0	-0.025	-0.003	26.716	-0.259	-0.259	0.000	0.000	0.000	0.000
84	A	95	ILE	0	-0.032	-0.018	25.672	0.173	0.173	0.000	0.000	0.000	0.000
85	A	96	ARG	1	0.855	0.889	28.288	8.501	8.501	0.000	0.000	0.000	0.000
86	A	97	ARG	1	0.777	0.885	31.124	8.343	8.343	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.782	-0.872	33.821	-8.353	-8.353	0.000	0.000	0.000	0.000
88	A	99	GLY	0	0.008	0.004	36.897	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	100	ASP	-1	-0.932	-0.973	38.151	-7.191	-7.191	0.000	0.000	0.000	0.000
90	A	101	GLU	-1	-0.828	-0.899	36.426	-8.047	-8.047	0.000	0.000	0.000	0.000
91	A	102	SER	0	0.006	-0.003	38.623	-0.151	-0.151	0.000	0.000	0.000	0.000
92	A	103	GLY	0	0.000	0.009	39.878	0.008	0.008	0.000	0.000	0.000	0.000
93	A	104	ARG	1	0.829	0.908	35.124	7.671	7.671	0.000	0.000	0.000	0.000
94	A	105	VAL	0	0.032	0.024	30.901	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	106	ILE	0	-0.017	-0.021	28.634	0.056	0.056	0.000	0.000	0.000	0.000
96	A	107	GLY	0	0.042	0.019	27.685	-0.273	-0.273	0.000	0.000	0.000	0.000
97	A	108	ASP	-1	-0.795	-0.857	27.515	-8.925	-8.925	0.000	0.000	0.000	0.000
98	A	109	ASP	-1	-0.802	-0.888	29.044	-8.986	-8.986	0.000	0.000	0.000	0.000
99	A	110	TRP	0	-0.022	0.006	21.052	-0.375	-0.375	0.000	0.000	0.000	0.000
100	A	111	HIS	0	-0.081	-0.046	24.760	0.169	0.169	0.000	0.000	0.000	0.000
101	A	112	THR	0	0.031	0.002	20.759	-0.496	-0.496	0.000	0.000	0.000	0.000
102	A	113	ASP	-1	-0.767	-0.875	22.612	-11.070	-11.070	0.000	0.000	0.000	0.000
103	A	114	SER	0	0.017	-0.017	24.627	0.017	0.017	0.000	0.000	0.000	0.000
104	A	115	THR	0	0.035	0.003	25.081	0.064	0.064	0.000	0.000	0.000	0.000
105	A	116	PHE	0	-0.001	0.007	27.636	0.099	0.099	0.000	0.000	0.000	0.000
106	A	117	LEU	0	0.000	0.005	27.892	0.259	0.259	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.768	-0.877	29.240	-8.744	-8.744	0.000	0.000	0.000	0.000
108	A	119	ALA	0	0.003	-0.011	26.070	-0.078	-0.078	0.000	0.000	0.000	0.000
109	A	120	PRO	0	-0.036	0.010	24.017	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	121	PRO	0	-0.006	-0.002	21.855	-0.242	-0.242	0.000	0.000	0.000	0.000
111	A	122	ALA	0	0.042	0.031	17.619	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	123	ALA	0	0.004	0.005	15.445	-0.641	-0.641	0.000	0.000	0.000	0.000
113	A	124	VAL	0	-0.037	-0.005	17.232	0.808	0.808	0.000	0.000	0.000	0.000
114	A	125	VAL	0	0.036	0.026	15.605	-0.781	-0.781	0.000	0.000	0.000	0.000
115	A	126	MET	0	-0.059	-0.010	17.513	0.889	0.889	0.000	0.000	0.000	0.000
116	A	127	ARG	1	0.826	0.904	18.569	12.024	12.024	0.000	0.000	0.000	0.000
117	A	128	ALA	0	0.010	0.009	20.818	0.641	0.641	0.000	0.000	0.000	0.000
118	A	129	ILE	0	-0.064	-0.027	23.361	-0.211	-0.211	0.000	0.000	0.000	0.000
119	A	130	ASP	-1	-0.862	-0.942	26.439	-9.433	-9.433	0.000	0.000	0.000	0.000
120	A	131	VAL	0	-0.017	-0.012	24.883	-0.038	-0.038	0.000	0.000	0.000	0.000
121	A	132	PRO	0	0.022	0.013	28.240	0.049	0.049	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.952	-0.950	27.839	-10.307	-10.307	0.000	0.000	0.000	0.000
123	A	134	HIS	0	-0.047	-0.044	27.232	-0.614	-0.614	0.000	0.000	0.000	0.000
124	A	135	GLY	0	0.044	0.033	27.790	0.367	0.367	0.000	0.000	0.000	0.000
125	A	136	GLY	0	-0.017	-0.021	27.438	-0.171	-0.171	0.000	0.000	0.000	0.000
126	A	137	ASP	-1	-0.790	-0.884	23.211	-12.171	-12.171	0.000	0.000	0.000	0.000
127	A	138	THR	0	-0.074	-0.042	20.592	0.343	0.343	0.000	0.000	0.000	0.000
128	A	139	GLY	0	0.010	0.027	20.221	-0.538	-0.538	0.000	0.000	0.000	0.000
129	A	140	PHE	0	0.022	-0.018	16.637	0.065	0.065	0.000	0.000	0.000	0.000
130	A	141	LEU	0	0.022	0.032	17.887	0.076	0.076	0.000	0.000	0.000	0.000
131	A	142	SER	0	0.022	-0.002	14.226	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	143	MET	0	0.003	-0.002	16.477	0.582	0.582	0.000	0.000	0.000	0.000
133	A	144	TYR	0	-0.003	0.010	11.695	0.241	0.241	0.000	0.000	0.000	0.000
134	A	145	THR	0	0.039	0.015	15.892	0.363	0.363	0.000	0.000	0.000	0.000
135	A	146	ALA	0	0.024	0.039	17.971	0.533	0.533	0.000	0.000	0.000	0.000
136	A	147	TRP	0	0.022	0.008	20.221	0.729	0.729	0.000	0.000	0.000	0.000
137	A	148	GLU	-1	-0.876	-0.940	16.285	-15.319	-15.319	0.000	0.000	0.000	0.000
138	A	149	THR	0	-0.048	-0.033	20.362	0.308	0.308	0.000	0.000	0.000	0.000
139	A	150	LEU	0	-0.051	-0.004	22.899	0.509	0.509	0.000	0.000	0.000	0.000
140	A	151	SER	0	0.021	0.005	25.741	-0.162	-0.162	0.000	0.000	0.000	0.000
141	A	152	PRO	0	0.065	0.016	27.067	0.090	0.090	0.000	0.000	0.000	0.000
142	A	153	THR	0	0.004	0.003	28.753	0.019	0.019	0.000	0.000	0.000	0.000
143	A	154	MET	0	0.007	0.025	29.601	0.264	0.264	0.000	0.000	0.000	0.000
144	A	155	GLN	0	-0.034	-0.028	23.287	0.173	0.173	0.000	0.000	0.000	0.000
145	A	156	ALA	0	0.007	-0.014	28.337	0.051	0.051	0.000	0.000	0.000	0.000
146	A	157	THR	0	-0.062	-0.031	31.085	0.282	0.282	0.000	0.000	0.000	0.000
147	A	158	ILE	0	-0.013	-0.022	27.881	0.167	0.167	0.000	0.000	0.000	0.000
148	A	159	GLU	-1	-0.860	-0.909	27.524	-9.652	-9.652	0.000	0.000	0.000	0.000
149	A	160	GLY	0	0.007	0.017	28.877	-0.191	-0.191	0.000	0.000	0.000	0.000
150	A	161	LEU	0	-0.052	-0.009	31.181	0.227	0.227	0.000	0.000	0.000	0.000
151	A	162	ASN	0	-0.006	-0.010	30.475	-0.567	-0.567	0.000	0.000	0.000	0.000
152	A	163	VAL	0	-0.012	-0.016	29.762	0.211	0.211	0.000	0.000	0.000	0.000
153	A	164	VAL	0	0.009	0.016	32.179	-0.120	-0.120	0.000	0.000	0.000	0.000
154	A	165	HIS	0	0.024	0.029	27.792	-0.066	-0.066	0.000	0.000	0.000	0.000
155	A	166	SER	0	0.060	0.022	32.931	0.078	0.078	0.000	0.000	0.000	0.000
156	A	167	ALA	0	0.007	0.014	33.738	-0.129	-0.129	0.000	0.000	0.000	0.000
157	A	168	THR	0	0.053	0.009	35.010	0.122	0.122	0.000	0.000	0.000	0.000
158	A	169	ARG	1	0.835	0.916	34.169	8.166	8.166	0.000	0.000	0.000	0.000
159	A	170	VAL	0	-0.095	-0.055	32.727	-0.049	-0.049	0.000	0.000	0.000	0.000
160	A	171	PHE	0	-0.022	-0.025	33.798	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	172	GLY	0	0.058	0.050	38.491	0.130	0.130	0.000	0.000	0.000	0.000
162	A	173	SER	0	0.009	-0.045	40.580	0.096	0.096	0.000	0.000	0.000	0.000
163	A	174	LEU	0	-0.030	-0.019	40.617	0.115	0.115	0.000	0.000	0.000	0.000
164	A	175	TYR	0	-0.016	0.016	38.917	0.008	0.008	0.000	0.000	0.000	0.000
165	A	176	GLN	0	-0.003	-0.001	41.166	0.173	0.173	0.000	0.000	0.000	0.000
166	A	177	ALA	0	0.003	0.017	44.574	0.122	0.122	0.000	0.000	0.000	0.000
167	A	178	GLN	0	-0.022	-0.003	41.128	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	179	ASN	0	0.034	0.003	44.673	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	180	ARG	1	0.801	0.878	34.494	8.080	8.080	0.000	0.000	0.000	0.000
170	A	181	ARG	1	0.873	0.926	40.024	6.517	6.517	0.000	0.000	0.000	0.000
171	A	182	PHE	0	0.011	-0.001	33.460	-0.079	-0.079	0.000	0.000	0.000	0.000
172	A	183	SER	0	0.030	0.021	37.790	0.279	0.279	0.000	0.000	0.000	0.000
173	A	184	ASN	0	-0.016	-0.014	37.992	-0.232	-0.232	0.000	0.000	0.000	0.000
174	A	185	THR	0	-0.003	0.004	35.349	0.008	0.008	0.000	0.000	0.000	0.000
175	A	186	SER	0	0.047	0.017	31.190	-0.063	-0.063	0.000	0.000	0.000	0.000
176	A	187	VAL	0	-0.033	-0.004	33.055	-0.233	-0.233	0.000	0.000	0.000	0.000
177	A	188	LYS	1	0.852	0.924	33.497	8.807	8.807	0.000	0.000	0.000	0.000
178	A	189	VAL	0	-0.008	-0.003	37.380	0.018	0.018	0.000	0.000	0.000	0.000
179	A	190	MET	0	-0.042	-0.015	35.303	-0.152	-0.152	0.000	0.000	0.000	0.000
180	A	191	ASP	-1	-0.803	-0.905	39.748	-6.809	-6.809	0.000	0.000	0.000	0.000
181	A	192	VAL	0	-0.012	-0.003	40.386	-0.159	-0.159	0.000	0.000	0.000	0.000
182	A	193	ASP	-1	-0.872	-0.922	41.685	-6.623	-6.623	0.000	0.000	0.000	0.000
183	A	194	ALA	0	-0.070	-0.057	37.888	-0.127	-0.127	0.000	0.000	0.000	0.000
184	A	195	GLY	0	-0.012	-0.011	37.239	-0.231	-0.231	0.000	0.000	0.000	0.000
185	A	196	ASP	-1	-0.775	-0.866	37.675	-7.097	-7.097	0.000	0.000	0.000	0.000
186	A	197	ARG	1	0.811	0.909	34.222	8.134	8.134	0.000	0.000	0.000	0.000
187	A	198	GLU	-1	-0.818	-0.877	36.427	-7.526	-7.526	0.000	0.000	0.000	0.000
188	A	199	THR	0	-0.043	-0.023	31.056	0.107	0.107	0.000	0.000	0.000	0.000
189	A	200	VAL	0	-0.034	-0.010	32.790	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	201	HIS	0	-0.039	-0.008	27.356	-0.241	-0.241	0.000	0.000	0.000	0.000
191	A	202	PRO	0	0.027	0.011	26.396	0.214	0.214	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.010	-0.004	27.015	-0.201	-0.201	0.000	0.000	0.000	0.000
193	A	204	VAL	0	-0.020	-0.011	23.313	-0.301	-0.301	0.000	0.000	0.000	0.000
194	A	205	VAL	0	-0.020	-0.007	20.356	0.222	0.222	0.000	0.000	0.000	0.000
195	A	206	THR	0	-0.030	-0.036	19.046	-0.516	-0.516	0.000	0.000	0.000	0.000
196	A	207	HIS	0	-0.003	-0.005	13.026	0.333	0.333	0.000	0.000	0.000	0.000
197	A	208	PRO	0	-0.011	-0.007	16.467	-0.462	-0.462	0.000	0.000	0.000	0.000
198	A	209	GLY	0	-0.025	-0.005	13.465	-0.114	-0.114	0.000	0.000	0.000	0.000
199	A	210	SER	0	0.000	-0.021	11.275	-0.868	-0.868	0.000	0.000	0.000	0.000
200	A	211	GLY	0	0.002	0.008	12.697	-0.174	-0.174	0.000	0.000	0.000	0.000
201	A	212	ARG	1	0.846	0.914	11.083	18.898	18.898	0.000	0.000	0.000	0.000
202	A	213	LYS	1	0.949	0.975	16.006	12.646	12.646	0.000	0.000	0.000	0.000
203	A	214	GLY	0	0.035	0.015	18.317	-0.485	-0.485	0.000	0.000	0.000	0.000
204	A	215	LEU	0	-0.034	-0.015	19.466	0.462	0.462	0.000	0.000	0.000	0.000
205	A	216	TYR	0	-0.020	-0.012	21.820	-0.169	-0.169	0.000	0.000	0.000	0.000
206	A	217	VAL	0	0.016	-0.004	24.181	0.409	0.409	0.000	0.000	0.000	0.000
207	A	218	ASN	0	0.006	-0.039	25.803	-0.078	-0.078	0.000	0.000	0.000	0.000
208	A	219	GLN	0	-0.002	-0.011	27.637	0.358	0.358	0.000	0.000	0.000	0.000
209	A	220	VAL	0	-0.027	-0.005	29.450	0.298	0.298	0.000	0.000	0.000	0.000
210	A	221	TYR	0	0.003	-0.018	27.716	0.218	0.218	0.000	0.000	0.000	0.000
211	A	222	CYS	0	-0.037	0.035	29.853	0.077	0.077	0.000	0.000	0.000	0.000
212	A	223	GLN	0	-0.039	-0.018	32.305	0.295	0.295	0.000	0.000	0.000	0.000
213	A	224	ARG	1	0.835	0.874	35.795	7.395	7.395	0.000	0.000	0.000	0.000
214	A	225	ILE	0	0.040	0.008	32.931	-0.223	-0.223	0.000	0.000	0.000	0.000
215	A	226	GLU	-1	-0.861	-0.936	35.162	-7.775	-7.775	0.000	0.000	0.000	0.000
216	A	227	GLY	0	-0.042	-0.021	37.027	0.003	0.003	0.000	0.000	0.000	0.000
217	A	228	MET	0	-0.042	0.000	37.378	0.143	0.143	0.000	0.000	0.000	0.000
218	A	229	SER	0	-0.028	-0.044	40.898	0.014	0.014	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.885	-0.955	40.171	-7.061	-7.061	0.000	0.000	0.000	0.000
220	A	231	LYS	1	0.913	0.944	40.547	6.139	6.139	0.000	0.000	0.000	0.000
221	A	232	GLU	-1	-0.841	-0.881	41.007	-6.730	-6.730	0.000	0.000	0.000	0.000
222	A	233	SER	0	-0.004	-0.004	36.687	-0.188	-0.188	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.885	-0.914	36.322	-7.637	-7.637	0.000	0.000	0.000	0.000
224	A	235	PRO	0	0.043	0.031	36.276	-0.189	-0.189	0.000	0.000	0.000	0.000
225	A	236	LEU	0	-0.009	-0.006	31.901	-0.179	-0.179	0.000	0.000	0.000	0.000
226	A	237	LEU	0	-0.008	-0.010	31.912	-0.299	-0.299	0.000	0.000	0.000	0.000
227	A	238	SER	0	0.003	-0.031	31.470	-0.320	-0.320	0.000	0.000	0.000	0.000
228	A	239	PHE	0	-0.037	-0.006	29.900	-0.189	-0.189	0.000	0.000	0.000	0.000
229	A	240	LEU	0	0.003	-0.003	27.334	-0.300	-0.300	0.000	0.000	0.000	0.000
230	A	241	PHE	0	0.014	0.009	27.188	-0.395	-0.395	0.000	0.000	0.000	0.000
231	A	242	ALA	0	0.005	0.017	27.586	-0.291	-0.291	0.000	0.000	0.000	0.000
232	A	243	HIS	0	-0.072	-0.036	24.186	0.121	0.121	0.000	0.000	0.000	0.000
233	A	244	ALA	0	0.047	-0.002	23.282	-0.375	-0.375	0.000	0.000	0.000	0.000
234	A	245	THR	0	-0.090	-0.058	22.765	-0.377	-0.377	0.000	0.000	0.000	0.000
235	A	246	LYS	1	0.893	0.988	23.672	10.634	10.634	0.000	0.000	0.000	0.000
236	A	247	PRO	0	0.005	-0.012	22.480	-0.446	-0.446	0.000	0.000	0.000	0.000
237	A	248	GLU	-1	-0.881	-0.948	20.205	-11.692	-11.692	0.000	0.000	0.000	0.000
238	A	249	PHE	0	-0.042	-0.026	18.434	-0.630	-0.630	0.000	0.000	0.000	0.000
239	A	250	THR	0	-0.033	-0.023	18.083	-0.236	-0.236	0.000	0.000	0.000	0.000
240	A	251	CYS	0	-0.033	-0.004	14.051	-0.245	-0.245	0.000	0.000	0.000	0.000
241	A	252	ARG	1	0.843	0.895	17.457	11.880	11.880	0.000	0.000	0.000	0.000
242	A	253	VAL	0	0.031	0.023	15.671	-0.338	-0.338	0.000	0.000	0.000	0.000
243	A	254	ARG	1	0.925	0.975	18.421	12.474	12.474	0.000	0.000	0.000	0.000
244	A	255	TRP	0	0.001	-0.018	19.645	-0.858	-0.858	0.000	0.000	0.000	0.000
245	A	256	LYS	1	0.945	0.980	17.589	15.623	15.623	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.958	0.966	21.940	11.202	11.202	0.000	0.000	0.000	0.000
247	A	258	ASP	-1	-0.810	-0.906	21.080	-12.666	-12.666	0.000	0.000	0.000	0.000
248	A	259	GLN	0	-0.034	0.003	16.727	-0.889	-0.889	0.000	0.000	0.000	0.000
249	A	260	VAL	0	-0.010	-0.006	14.610	0.708	0.708	0.000	0.000	0.000	0.000
250	A	261	VAL	0	-0.005	-0.010	14.511	-1.003	-1.003	0.000	0.000	0.000	0.000
251	A	262	VAL	0	0.009	0.004	12.030	0.904	0.904	0.000	0.000	0.000	0.000
252	A	263	TRP	0	-0.032	-0.024	13.194	-0.725	-0.725	0.000	0.000	0.000	0.000
253	A	264	ASP	-1	-0.722	-0.843	12.839	-16.042	-16.042	0.000	0.000	0.000	0.000
254	A	265	ASN	0	-0.058	-0.027	14.822	0.456	0.456	0.000	0.000	0.000	0.000
255	A	266	LEU	0	-0.007	0.014	17.360	0.757	0.757	0.000	0.000	0.000	0.000
256	A	267	CYS	0	-0.032	-0.012	13.152	0.375	0.375	0.000	0.000	0.000	0.000
257	A	268	THR	0	-0.037	-0.019	14.609	-0.019	-0.019	0.000	0.000	0.000	0.000
258	A	269	MET	0	-0.020	-0.005	17.160	0.781	0.781	0.000	0.000	0.000	0.000
259	A	270	HIS	1	0.860	0.916	19.431	11.548	11.548	0.000	0.000	0.000	0.000
260	A	271	TYR	0	-0.011	0.004	21.344	0.429	0.429	0.000	0.000	0.000	0.000
261	A	272	ALA	0	-0.013	-0.007	23.895	-0.382	-0.382	0.000	0.000	0.000	0.000
262	A	273	ILE	0	-0.025	-0.013	24.765	0.378	0.378	0.000	0.000	0.000	0.000
263	A	274	ASN	0	-0.018	-0.023	27.837	-0.105	-0.105	0.000	0.000	0.000	0.000
264	A	275	ASP	-1	-0.818	-0.918	29.195	-9.752	-9.752	0.000	0.000	0.000	0.000
265	A	276	TYR	0	-0.005	0.000	29.889	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	277	HIS	0	0.006	-0.005	33.166	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	278	GLY	0	0.014	0.018	36.746	0.039	0.039	0.000	0.000	0.000	0.000
268	A	279	GLN	0	-0.064	-0.025	32.867	-0.040	-0.040	0.000	0.000	0.000	0.000
269	A	280	THR	0	-0.021	-0.004	33.229	0.014	0.014	0.000	0.000	0.000	0.000
270	A	281	ARG	1	0.888	0.947	24.772	10.624	10.624	0.000	0.000	0.000	0.000
271	A	282	ILE	0	-0.038	-0.019	28.911	0.161	0.161	0.000	0.000	0.000	0.000
272	A	283	LEU	0	0.004	-0.002	22.672	-0.326	-0.326	0.000	0.000	0.000	0.000
273	A	284	HIS	0	0.044	0.031	24.453	0.309	0.309	0.000	0.000	0.000	0.000
274	A	285	ARG	1	0.811	0.877	22.122	11.049	11.049	0.000	0.000	0.000	0.000
275	A	286	THR	0	0.021	0.029	20.383	0.207	0.207	0.000	0.000	0.000	0.000
276	A	287	THR	0	0.027	0.015	20.722	-0.474	-0.474	0.000	0.000	0.000	0.000
277	A	288	VAL	0	0.004	0.015	17.203	0.279	0.279	0.000	0.000	0.000	0.000
278	A	289	GLY	0	0.061	0.023	20.397	0.017	0.017	0.000	0.000	0.000	0.000
279	A	290	GLY	0	0.007	0.000	20.960	-0.616	-0.616	0.000	0.000	0.000	0.000
280	A	291	VAL	0	-0.027	-0.010	21.615	0.422	0.422	0.000	0.000	0.000	0.000
281	A	292	ARG	1	0.881	0.919	24.129	9.143	9.143	0.000	0.000	0.000	0.000
282	A	293	PRO	0	-0.005	0.008	23.484	-0.259	-0.259	0.000	0.000	0.000	0.000
283	A	294	ALA	0	0.043	0.024	23.508	0.450	0.450	0.000	0.000	0.000	0.000
284	A	295	ARG	1	0.842	0.906	23.503	10.029	10.029	0.000	0.000	0.000	0.000
285	A	296	HIS	0	-0.053	-0.014	23.485	-0.075	-0.075	0.000	0.000	0.000	0.000
286	A	297	HIS	0	-0.044	-0.035	20.726	0.343	0.343	0.000	0.000	0.000	0.000
287	A	298	HIS	-1	-0.884	-0.926	23.263	-12.262	-12.262	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:PHE)