FMO DATABASE

FMODB ID: QLKVY

Calculation Name: 2EHD-A-Xray547

Preferred Name:

Target Type:

Ligand Name: cobalt (ii) ion

Ligand 3-letter code: CO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EHD

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SK86

Base Structure: X-ray

Registration Date: 2025-10-05

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	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2190899.124032
FMO2-HF: Nuclear repulsion	2114794.819976
FMO2-HF: Total energy	-76104.304056
FMO2-MP2: Total energy	-76326.125211

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:4:MET)

Summations of interaction energy for fragment #1(A:4:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-91.855	-88.394	0.331	-1.429	-2.361	-0.006

Interaction energy analysis for fragmet #1(A:4:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.856 / q_NPA : 0.910

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	6	GLY	0	0.083	0.035	3.877	4.749	6.662	-0.019	-0.883	-1.011	-0.002
4	A	7	ALA	0	-0.005	0.026	5.370	-0.823	-0.750	-0.001	-0.004	-0.067	0.000
27	A	30	TYR	0	-0.117	-0.081	4.185	-12.634	-12.570	-0.001	-0.039	-0.023	0.000
28	A	31	ARG	1	0.819	0.924	3.745	45.488	46.687	0.352	-0.441	-1.110	-0.004
75	A	78	GLU	-1	-0.863	-0.943	4.151	-41.741	-41.529	0.000	-0.062	-0.150	0.000
5	A	8	VAL	0	0.012	0.018	7.770	1.791	1.791	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.039	0.034	10.946	0.456	0.456	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.017	0.007	13.792	0.417	0.417	0.000	0.000	0.000	0.000
8	A	11	THR	0	0.059	0.038	17.054	0.560	0.560	0.000	0.000	0.000	0.000
9	A	12	GLY	0	-0.001	-0.004	20.843	0.181	0.181	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.014	-0.010	18.609	0.233	0.233	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.048	0.027	20.498	-0.210	-0.210	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.936	0.971	23.002	11.534	11.534	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.006	0.017	24.234	-0.101	-0.101	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.052	0.027	21.777	-0.419	-0.419	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.037	0.036	20.154	-0.791	-0.791	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.804	-0.886	18.864	-14.041	-14.041	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.011	0.003	18.617	-0.762	-0.762	0.000	0.000	0.000	0.000
18	A	21	THR	0	-0.009	-0.032	15.624	-0.880	-0.880	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.014	-0.008	14.696	-1.498	-1.498	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.783	0.839	13.701	13.659	13.659	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.037	-0.008	13.997	-1.110	-1.110	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.001	-0.015	10.697	-1.591	-1.591	0.000	0.000	0.000	0.000
23	A	26	HIS	0	-0.010	-0.001	9.234	-3.353	-3.353	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.030	0.017	9.221	-2.597	-2.597	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.872	0.948	9.215	22.581	22.581	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.025	0.010	5.300	-3.699	-3.699	0.000	0.000	0.000	0.000
29	A	32	VAL	0	0.028	0.002	7.730	1.121	1.121	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.071	0.022	11.272	0.793	0.793	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.033	-0.029	14.208	0.537	0.537	0.000	0.000	0.000	0.000
32	A	35	MET	0	0.045	0.032	17.502	0.561	0.561	0.000	0.000	0.000	0.000
33	A	36	ALA	0	-0.067	-0.048	20.415	0.226	0.226	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.973	0.994	23.731	10.041	10.041	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.927	-0.956	27.098	-10.541	-10.541	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.841	-0.940	26.122	-11.362	-11.362	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.952	0.994	26.092	9.364	9.364	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.812	0.875	25.372	11.529	11.529	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.014	0.007	19.966	-0.422	-0.422	0.000	0.000	0.000	0.000
40	A	43	GLN	0	-0.003	-0.007	21.634	-0.402	-0.402	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.028	-0.007	22.765	-0.265	-0.265	0.000	0.000	0.000	0.000
42	A	45	LEU	0	0.003	0.000	18.326	-0.282	-0.282	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.012	-0.017	17.818	-0.862	-0.862	0.000	0.000	0.000	0.000
44	A	47	ALA	0	-0.011	0.007	18.082	-0.526	-0.526	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.828	-0.860	18.267	-15.537	-15.537	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.059	-0.030	14.002	-0.758	-0.758	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.887	-0.943	14.208	-18.292	-18.292	0.000	0.000	0.000	0.000
48	A	51	GLY	0	-0.012	-0.004	11.312	-1.856	-1.856	0.000	0.000	0.000	0.000
49	A	52	ALA	0	-0.060	-0.021	11.373	-1.651	-1.651	0.000	0.000	0.000	0.000
50	A	53	LEU	0	0.017	0.008	12.978	1.116	1.116	0.000	0.000	0.000	0.000
51	A	54	PRO	0	-0.021	-0.011	15.080	0.313	0.313	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.017	-0.011	16.379	0.277	0.277	0.000	0.000	0.000	0.000
53	A	56	PRO	0	0.018	0.004	20.306	0.195	0.195	0.000	0.000	0.000	0.000
54	A	57	GLY	0	0.047	0.022	24.035	0.080	0.080	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.857	-0.916	25.936	-10.177	-10.177	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.008	0.005	23.996	-0.128	-0.128	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.843	0.891	26.133	9.519	9.519	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.915	-0.943	28.177	-9.593	-9.593	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.845	-0.911	26.081	-11.279	-11.279	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.008	-0.003	25.144	-0.343	-0.343	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.772	-0.881	24.583	-11.790	-11.790	0.000	0.000	0.000	0.000
62	A	65	TRP	0	-0.032	-0.002	19.336	-1.059	-1.059	0.000	0.000	0.000	0.000
63	A	66	ALA	0	0.007	0.012	20.291	-0.700	-0.700	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.850	0.909	20.013	11.004	11.004	0.000	0.000	0.000	0.000
65	A	68	ALA	0	0.004	0.004	18.823	-0.602	-0.602	0.000	0.000	0.000	0.000
66	A	69	VAL	0	-0.015	-0.015	14.851	-1.123	-1.123	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.012	0.011	14.813	-0.995	-0.995	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.053	0.023	15.305	-0.695	-0.695	0.000	0.000	0.000	0.000
69	A	72	MET	0	-0.058	-0.004	11.044	-0.992	-0.992	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.807	-0.876	10.532	-20.383	-20.383	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.989	-0.983	10.940	-17.137	-17.137	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.023	-0.002	12.064	-0.585	-0.585	0.000	0.000	0.000	0.000
73	A	76	PHE	0	-0.032	-0.044	7.459	-2.748	-2.748	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.017	0.018	6.491	-3.990	-3.990	0.000	0.000	0.000	0.000
76	A	79	LEU	0	-0.005	0.000	7.830	-0.196	-0.196	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.085	-0.053	7.130	-0.880	-0.880	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.020	-0.012	9.183	1.087	1.087	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.016	0.010	12.592	-0.215	-0.215	0.000	0.000	0.000	0.000
80	A	83	VAL	0	-0.012	0.000	15.145	0.308	0.308	0.000	0.000	0.000	0.000
81	A	84	ASN	0	0.008	-0.003	17.736	0.262	0.262	0.000	0.000	0.000	0.000
82	A	85	ASN	0	-0.015	-0.030	21.133	0.548	0.548	0.000	0.000	0.000	0.000
83	A	86	ALA	0	-0.054	-0.012	22.769	0.538	0.538	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.048	0.016	25.273	0.221	0.221	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.078	-0.035	28.695	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	89	GLY	0	0.050	0.005	32.148	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	90	VAL	0	0.000	0.008	35.654	0.024	0.024	0.000	0.000	0.000	0.000
88	A	91	MET	0	-0.019	-0.007	36.707	0.024	0.024	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.904	0.933	41.503	7.203	7.203	0.000	0.000	0.000	0.000
90	A	93	PRO	0	-0.008	-0.004	44.885	-0.107	-0.107	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.028	0.006	45.133	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	95	HIS	0	-0.001	-0.001	46.858	-0.108	-0.108	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.930	-0.973	48.582	-6.242	-6.242	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.093	-0.024	42.036	-0.082	-0.082	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.022	-0.009	44.471	0.048	0.048	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.007	-0.014	42.543	-0.169	-0.169	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.922	-0.955	40.732	-7.747	-7.747	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.754	-0.843	39.615	-7.518	-7.518	0.000	0.000	0.000	0.000
99	A	102	TRP	0	0.012	-0.001	38.835	-0.218	-0.218	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.977	0.987	37.548	7.498	7.498	0.000	0.000	0.000	0.000
101	A	104	LEU	0	0.011	0.023	34.212	-0.290	-0.290	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.021	0.006	33.885	-0.351	-0.351	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.018	-0.018	33.162	-0.335	-0.335	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.841	-0.921	32.590	-9.280	-9.280	0.000	0.000	0.000	0.000
105	A	108	THR	0	-0.082	-0.060	29.003	-0.410	-0.410	0.000	0.000	0.000	0.000
106	A	109	ASN	0	-0.044	-0.029	28.262	-0.606	-0.606	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.042	-0.004	28.636	-0.251	-0.251	0.000	0.000	0.000	0.000
108	A	111	THR	0	-0.004	-0.013	28.974	-0.264	-0.264	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.055	0.023	27.205	-0.205	-0.205	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.000	0.007	24.428	-0.490	-0.490	0.000	0.000	0.000	0.000
111	A	114	PHE	0	0.008	-0.005	24.161	-0.446	-0.446	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.026	-0.009	24.664	-0.296	-0.296	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.067	0.006	21.267	-0.354	-0.354	0.000	0.000	0.000	0.000
114	A	117	ILE	0	-0.026	-0.025	19.997	-0.693	-0.693	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.888	0.956	20.389	10.716	10.716	0.000	0.000	0.000	0.000
116	A	119	HIS	0	-0.067	-0.056	19.877	-0.323	-0.323	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.040	0.020	15.951	-0.570	-0.570	0.000	0.000	0.000	0.000
118	A	121	VAL	0	0.013	0.012	15.436	-0.885	-0.885	0.000	0.000	0.000	0.000
119	A	122	PRO	0	-0.015	-0.018	16.003	-0.552	-0.552	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.019	0.022	12.532	-0.149	-0.149	0.000	0.000	0.000	0.000
121	A	124	LEU	0	-0.047	-0.019	11.598	-1.211	-1.211	0.000	0.000	0.000	0.000
122	A	125	LEU	0	-0.014	-0.007	11.937	-0.695	-0.695	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.785	0.864	11.819	16.939	16.939	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.824	0.922	5.686	30.360	30.360	0.000	0.000	0.000	0.000
125	A	128	GLY	0	0.000	0.010	8.990	-1.232	-1.232	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.041	0.018	11.666	0.589	0.589	0.000	0.000	0.000	0.000
127	A	130	GLY	0	-0.014	-0.007	10.671	-2.237	-2.237	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.047	-0.012	12.362	1.269	1.269	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.016	0.018	14.736	-0.688	-0.688	0.000	0.000	0.000	0.000
130	A	133	VAL	0	0.012	0.009	16.315	0.656	0.656	0.000	0.000	0.000	0.000
131	A	134	ASN	0	-0.018	-0.015	19.037	-0.080	-0.080	0.000	0.000	0.000	0.000
132	A	135	VAL	0	0.011	0.015	21.850	0.178	0.178	0.000	0.000	0.000	0.000
133	A	136	GLY	0	0.056	0.018	24.206	0.449	0.449	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.067	-0.041	27.828	0.010	0.010	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.015	-0.011	27.691	-0.057	-0.057	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.018	-0.004	31.355	0.144	0.144	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.092	0.070	33.262	0.265	0.265	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.847	0.907	32.386	9.410	9.410	0.000	0.000	0.000	0.000
139	A	142	ASN	0	0.015	0.028	35.891	0.191	0.191	0.000	0.000	0.000	0.000
140	A	143	PRO	0	-0.009	0.005	39.070	-0.119	-0.119	0.000	0.000	0.000	0.000
141	A	144	PHE	0	0.034	0.011	37.187	0.123	0.123	0.000	0.000	0.000	0.000
142	A	145	LYS	1	0.963	0.973	42.693	6.632	6.632	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.017	0.010	43.792	-0.085	-0.085	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.055	0.020	40.098	-0.099	-0.099	0.000	0.000	0.000	0.000
145	A	148	ALA	0	-0.008	0.011	39.501	-0.192	-0.192	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.069	0.032	38.546	-0.093	-0.093	0.000	0.000	0.000	0.000
147	A	150	TYR	0	0.029	0.024	31.010	-0.224	-0.224	0.000	0.000	0.000	0.000
148	A	151	ASN	0	-0.020	-0.019	35.055	-0.073	-0.073	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.043	0.022	36.218	-0.171	-0.171	0.000	0.000	0.000	0.000
150	A	153	SER	0	-0.018	-0.009	32.748	-0.243	-0.243	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.886	0.929	27.637	11.033	11.033	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.041	-0.020	32.169	-0.193	-0.193	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.036	0.016	33.563	-0.093	-0.093	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.017	-0.012	26.075	-0.115	-0.115	0.000	0.000	0.000	0.000
155	A	158	LEU	0	0.021	0.010	28.688	-0.326	-0.326	0.000	0.000	0.000	0.000
156	A	159	GLY	0	-0.008	0.011	30.282	-0.066	-0.066	0.000	0.000	0.000	0.000
157	A	160	LEU	0	-0.020	-0.008	26.519	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	161	ALA	0	-0.003	-0.004	25.672	-0.227	-0.227	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.013	0.003	26.019	-0.307	-0.307	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.015	-0.002	28.305	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.068	0.032	23.540	-0.176	-0.176	0.000	0.000	0.000	0.000
162	A	165	MET	0	-0.058	-0.027	23.166	-0.434	-0.434	0.000	0.000	0.000	0.000
163	A	166	LEU	0	-0.076	-0.045	24.026	-0.155	-0.155	0.000	0.000	0.000	0.000
164	A	167	ASP	-1	-0.917	-0.957	24.938	-10.928	-10.928	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.031	-0.026	19.875	-0.199	-0.199	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.953	0.989	19.854	11.173	11.173	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.957	-0.975	20.243	-11.887	-11.887	0.000	0.000	0.000	0.000
168	A	171	ALA	0	-0.016	-0.004	18.494	-0.249	-0.249	0.000	0.000	0.000	0.000
169	A	172	ASN	0	-0.011	-0.008	12.731	-0.713	-0.713	0.000	0.000	0.000	0.000
170	A	173	VAL	0	0.003	0.004	14.821	-1.407	-1.407	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.866	0.930	11.607	21.754	21.754	0.000	0.000	0.000	0.000
172	A	175	VAL	0	-0.008	0.005	17.975	-0.604	-0.604	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.004	-0.015	18.626	0.424	0.424	0.000	0.000	0.000	0.000
174	A	177	ASN	0	-0.011	-0.010	21.408	-0.636	-0.636	0.000	0.000	0.000	0.000
175	A	178	VAL	0	0.019	0.003	20.553	-0.107	-0.107	0.000	0.000	0.000	0.000
176	A	179	LEU	0	0.017	0.005	23.875	0.181	0.181	0.000	0.000	0.000	0.000
177	A	180	PRO	0	-0.052	-0.041	26.489	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	181	GLY	-1	-0.876	-0.926	28.124	-9.725	-9.725	0.000	0.000	0.000	0.000
179	A	198	LEU	1	0.844	0.919	29.083	10.656	10.656	0.000	0.000	0.000	0.000
180	A	199	LYS	1	0.950	0.982	26.437	10.897	10.897	0.000	0.000	0.000	0.000
181	A	200	PRO	0	0.001	-0.005	23.997	-0.200	-0.200	0.000	0.000	0.000	0.000
182	A	201	GLU	-1	-0.826	-0.934	21.474	-13.569	-13.569	0.000	0.000	0.000	0.000
183	A	202	ASP	-1	-0.849	-0.921	21.294	-12.577	-12.577	0.000	0.000	0.000	0.000
184	A	203	VAL	0	0.002	-0.005	22.476	-0.348	-0.348	0.000	0.000	0.000	0.000
185	A	204	ALA	0	0.007	0.017	18.115	-0.532	-0.532	0.000	0.000	0.000	0.000
186	A	205	GLN	0	-0.016	-0.020	17.309	-1.526	-1.526	0.000	0.000	0.000	0.000
187	A	206	ALA	0	0.009	0.016	18.129	-0.651	-0.651	0.000	0.000	0.000	0.000
188	A	207	VAL	0	0.012	0.003	15.824	-0.319	-0.319	0.000	0.000	0.000	0.000
189	A	208	LEU	0	-0.008	0.000	11.819	-1.004	-1.004	0.000	0.000	0.000	0.000
190	A	209	PHE	0	-0.023	-0.023	14.419	-0.941	-0.941	0.000	0.000	0.000	0.000
191	A	210	ALA	0	0.025	0.007	16.671	-0.242	-0.242	0.000	0.000	0.000	0.000
192	A	211	LEU	0	-0.049	-0.026	11.727	-0.085	-0.085	0.000	0.000	0.000	0.000
193	A	212	GLU	-1	-0.848	-0.899	9.701	-32.022	-32.022	0.000	0.000	0.000	0.000
194	A	213	MET	0	-0.048	-0.015	12.764	0.333	0.333	0.000	0.000	0.000	0.000
195	A	214	PRO	0	-0.016	0.007	15.691	0.400	0.400	0.000	0.000	0.000	0.000
196	A	215	GLY	0	0.036	0.034	13.389	0.163	0.163	0.000	0.000	0.000	0.000
197	A	216	HIS	0	-0.042	-0.050	14.250	0.125	0.125	0.000	0.000	0.000	0.000
198	A	217	ALA	0	-0.038	-0.031	16.941	0.857	0.857	0.000	0.000	0.000	0.000
199	A	218	MET	0	0.020	0.018	18.840	0.786	0.786	0.000	0.000	0.000	0.000
200	A	219	VAL	0	-0.029	-0.006	20.479	0.564	0.564	0.000	0.000	0.000	0.000
201	A	220	SER	0	0.036	0.008	20.982	-0.580	-0.580	0.000	0.000	0.000	0.000
202	A	221	GLU	-1	-0.892	-0.940	23.427	-11.133	-11.133	0.000	0.000	0.000	0.000
203	A	222	ILE	0	-0.021	-0.004	20.560	-0.069	-0.069	0.000	0.000	0.000	0.000
204	A	223	GLU	-1	-0.933	-0.957	24.992	-10.100	-10.100	0.000	0.000	0.000	0.000
205	A	224	LEU	0	-0.068	-0.029	24.177	-0.267	-0.267	0.000	0.000	0.000	0.000
206	A	225	ARG	1	0.936	0.967	28.274	10.552	10.552	0.000	0.000	0.000	0.000
207	A	226	PRO	-1	-0.855	-0.929	30.882	-9.893	-9.893	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:MET)