FMO DATABASE

FMODB ID: Z91NN

Calculation Name: 2D2J-A-Xray547

Preferred Name:

Target Type:

Ligand Name: lysine nz-carboxylic acid | cobalt (ii) ion | 1,2-ethanediol

Ligand 3-letter code: KCX | CO | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2D2J

Chain ID: A

ChEMBL ID:

UniProt ID: Q93LD7

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	329
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5060985.126145
FMO2-HF: Nuclear repulsion	4936988.614357
FMO2-HF: Total energy	-123996.511788
FMO2-MP2: Total energy	-124361.723833

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:33:THR)

Summations of interaction energy for fragment #1(A:33: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.
-37.023	-33.331	-0.008	-1.533	-2.15	-0.007

Interaction energy analysis for fragmet #1(A:33:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.868 / q_NPA : 0.915

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	35	ASP	-1	-0.816	-0.905	3.628	-34.516	-31.674	-0.009	-1.303	-1.530	-0.006
4	A	36	LEU	0	-0.047	-0.020	4.858	-3.692	-3.538	-0.001	-0.010	-0.142	0.000
13	A	45	PRO	0	0.018	0.003	4.058	-1.623	-1.549	-0.001	-0.018	-0.055	0.000
14	A	46	VAL	0	0.013	0.011	4.795	2.229	2.297	-0.001	-0.004	-0.062	0.000
15	A	47	SER	0	-0.066	-0.045	3.789	-2.211	-1.657	0.004	-0.198	-0.361	-0.001
5	A	37	ILE	0	0.026	0.019	7.732	2.271	2.271	0.000	0.000	0.000	0.000
6	A	38	ASN	0	-0.022	-0.013	10.906	-0.233	-0.233	0.000	0.000	0.000	0.000
7	A	39	THR	0	0.000	-0.016	13.398	0.894	0.894	0.000	0.000	0.000	0.000
8	A	40	VAL	0	-0.022	-0.024	16.100	0.377	0.377	0.000	0.000	0.000	0.000
9	A	41	ARG	1	0.816	0.905	17.082	16.951	16.951	0.000	0.000	0.000	0.000
10	A	42	GLY	0	0.015	0.024	16.104	0.131	0.131	0.000	0.000	0.000	0.000
11	A	43	PRO	0	-0.018	-0.002	11.143	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	44	ILE	0	0.022	0.019	9.547	0.477	0.477	0.000	0.000	0.000	0.000
16	A	48	GLU	-1	-0.949	-0.983	5.681	-29.602	-29.602	0.000	0.000	0.000	0.000
17	A	49	ALA	0	-0.015	0.014	8.335	3.351	3.351	0.000	0.000	0.000	0.000
18	A	50	GLY	0	0.048	0.036	10.028	2.345	2.345	0.000	0.000	0.000	0.000
19	A	51	PHE	0	0.009	0.000	11.882	0.461	0.461	0.000	0.000	0.000	0.000
20	A	52	THR	0	-0.010	-0.025	13.645	0.419	0.419	0.000	0.000	0.000	0.000
21	A	53	LEU	0	-0.048	-0.003	16.285	0.339	0.339	0.000	0.000	0.000	0.000
22	A	54	THR	0	0.040	-0.010	16.818	0.099	0.099	0.000	0.000	0.000	0.000
23	A	55	HIS	0	-0.011	-0.011	19.525	0.352	0.352	0.000	0.000	0.000	0.000
24	A	56	GLU	-1	-0.675	-0.812	22.761	-12.167	-12.167	0.000	0.000	0.000	0.000
25	A	57	HIS	1	0.817	0.888	24.831	11.227	11.227	0.000	0.000	0.000	0.000
26	A	58	ILE	0	0.001	0.010	24.715	0.151	0.151	0.000	0.000	0.000	0.000
27	A	59	CYS	0	-0.074	-0.039	27.976	0.478	0.478	0.000	0.000	0.000	0.000
28	A	60	GLY	0	0.068	0.048	30.880	-0.248	-0.248	0.000	0.000	0.000	0.000
29	A	61	SER	0	-0.028	-0.038	33.158	0.363	0.363	0.000	0.000	0.000	0.000
30	A	62	SER	0	0.085	0.038	35.530	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	63	ALA	0	-0.018	-0.011	35.051	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	64	GLY	0	-0.014	-0.007	35.421	0.238	0.238	0.000	0.000	0.000	0.000
33	A	65	PHE	0	0.028	0.023	37.221	0.129	0.129	0.000	0.000	0.000	0.000
34	A	66	LEU	0	-0.002	-0.010	33.133	0.150	0.150	0.000	0.000	0.000	0.000
35	A	67	ARG	1	0.894	0.942	33.077	9.101	9.101	0.000	0.000	0.000	0.000
36	A	68	ALA	0	-0.008	0.003	38.412	0.147	0.147	0.000	0.000	0.000	0.000
37	A	69	TRP	0	0.006	0.012	40.933	0.203	0.203	0.000	0.000	0.000	0.000
38	A	70	PRO	0	0.005	0.005	38.675	-0.120	-0.120	0.000	0.000	0.000	0.000
39	A	71	GLU	-1	-0.866	-0.953	40.097	-7.437	-7.437	0.000	0.000	0.000	0.000
40	A	72	PHE	0	-0.049	-0.005	40.339	0.062	0.062	0.000	0.000	0.000	0.000
41	A	73	PHE	0	-0.018	-0.022	36.871	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	74	GLY	0	0.028	0.028	39.388	-0.121	-0.121	0.000	0.000	0.000	0.000
43	A	75	SER	0	-0.009	-0.025	39.579	0.058	0.058	0.000	0.000	0.000	0.000
44	A	76	ARG	1	0.862	0.906	30.782	9.605	9.605	0.000	0.000	0.000	0.000
45	A	77	LYS	1	0.953	0.990	34.622	8.106	8.106	0.000	0.000	0.000	0.000
46	A	78	ALA	0	0.024	0.016	35.092	-0.201	-0.201	0.000	0.000	0.000	0.000
47	A	79	LEU	0	0.015	0.017	32.553	-0.134	-0.134	0.000	0.000	0.000	0.000
48	A	80	ALA	0	0.034	0.015	30.847	-0.299	-0.299	0.000	0.000	0.000	0.000
49	A	81	GLU	-1	-0.915	-0.976	30.585	-8.988	-8.988	0.000	0.000	0.000	0.000
50	A	82	LYS	1	0.768	0.879	32.093	8.871	8.871	0.000	0.000	0.000	0.000
51	A	83	ALA	0	0.037	0.013	28.196	-0.166	-0.166	0.000	0.000	0.000	0.000
52	A	84	VAL	0	-0.015	-0.009	26.985	-0.380	-0.380	0.000	0.000	0.000	0.000
53	A	85	ARG	1	0.906	0.956	27.748	8.830	8.830	0.000	0.000	0.000	0.000
54	A	86	GLY	0	0.025	0.020	28.911	-0.115	-0.115	0.000	0.000	0.000	0.000
55	A	87	LEU	0	-0.002	-0.011	22.668	-0.277	-0.277	0.000	0.000	0.000	0.000
56	A	88	ARG	1	0.879	0.927	23.996	10.859	10.859	0.000	0.000	0.000	0.000
57	A	89	HIS	0	-0.043	-0.013	25.498	-0.350	-0.350	0.000	0.000	0.000	0.000
58	A	90	ALA	0	0.018	0.002	23.264	-0.178	-0.178	0.000	0.000	0.000	0.000
59	A	91	ARG	1	0.841	0.922	16.983	15.774	15.774	0.000	0.000	0.000	0.000
60	A	92	ALA	0	-0.037	-0.014	21.546	-0.392	-0.392	0.000	0.000	0.000	0.000
61	A	93	ALA	0	-0.033	-0.011	23.990	0.030	0.030	0.000	0.000	0.000	0.000
62	A	94	GLY	0	-0.008	-0.004	19.674	-0.186	-0.186	0.000	0.000	0.000	0.000
63	A	95	VAL	0	-0.051	-0.027	18.147	-1.047	-1.047	0.000	0.000	0.000	0.000
64	A	96	GLN	0	-0.033	-0.009	11.972	0.491	0.491	0.000	0.000	0.000	0.000
65	A	97	THR	0	-0.022	-0.030	13.548	0.001	0.001	0.000	0.000	0.000	0.000
66	A	98	ILE	0	-0.005	-0.004	16.339	0.543	0.543	0.000	0.000	0.000	0.000
67	A	99	VAL	0	0.034	0.021	17.135	-0.569	-0.569	0.000	0.000	0.000	0.000
68	A	100	ASP	-1	-0.788	-0.858	19.692	-11.495	-11.495	0.000	0.000	0.000	0.000
69	A	101	VAL	0	-0.023	-0.023	22.211	-0.067	-0.067	0.000	0.000	0.000	0.000
70	A	102	SER	0	-0.015	-0.042	24.498	0.682	0.682	0.000	0.000	0.000	0.000
71	A	103	THR	0	-0.029	-0.033	26.705	-0.336	-0.336	0.000	0.000	0.000	0.000
72	A	104	PHE	0	0.031	-0.004	28.793	0.243	0.243	0.000	0.000	0.000	0.000
73	A	105	ASP	-1	-0.780	-0.870	31.181	-9.538	-9.538	0.000	0.000	0.000	0.000
74	A	106	ILE	0	0.005	0.024	29.637	0.196	0.196	0.000	0.000	0.000	0.000
75	A	107	GLY	0	-0.004	0.003	32.722	0.062	0.062	0.000	0.000	0.000	0.000
76	A	108	ARG	1	0.726	0.834	25.452	11.714	11.714	0.000	0.000	0.000	0.000
77	A	109	ASP	-1	-0.741	-0.840	29.544	-10.116	-10.116	0.000	0.000	0.000	0.000
78	A	110	VAL	0	0.051	0.008	23.871	-0.201	-0.201	0.000	0.000	0.000	0.000
79	A	111	ARG	1	0.890	0.927	25.299	10.031	10.031	0.000	0.000	0.000	0.000
80	A	112	LEU	0	0.005	0.002	27.287	-0.090	-0.090	0.000	0.000	0.000	0.000
81	A	113	LEU	0	-0.001	0.008	23.215	-0.174	-0.174	0.000	0.000	0.000	0.000
82	A	114	ALA	0	0.029	0.010	22.536	-0.433	-0.433	0.000	0.000	0.000	0.000
83	A	115	GLU	-1	-0.970	-0.980	23.561	-10.471	-10.471	0.000	0.000	0.000	0.000
84	A	116	VAL	0	0.007	-0.013	24.840	-0.119	-0.119	0.000	0.000	0.000	0.000
85	A	117	SER	0	-0.023	-0.017	19.508	-0.373	-0.373	0.000	0.000	0.000	0.000
86	A	118	ARG	1	0.933	0.957	21.000	12.368	12.368	0.000	0.000	0.000	0.000
87	A	119	ALA	0	-0.019	-0.004	22.587	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	120	ALA	0	-0.031	-0.024	23.419	0.318	0.318	0.000	0.000	0.000	0.000
89	A	121	ASP	-1	-0.850	-0.890	18.577	-16.530	-16.530	0.000	0.000	0.000	0.000
90	A	122	VAL	0	0.021	0.022	18.385	-0.406	-0.406	0.000	0.000	0.000	0.000
91	A	123	HIS	0	0.008	0.026	12.333	0.912	0.912	0.000	0.000	0.000	0.000
92	A	124	ILE	0	0.014	0.000	16.788	0.410	0.410	0.000	0.000	0.000	0.000
93	A	125	VAL	0	0.025	0.023	14.927	-0.122	-0.122	0.000	0.000	0.000	0.000
94	A	126	ALA	0	0.020	0.006	17.701	0.779	0.779	0.000	0.000	0.000	0.000
95	A	127	ALA	0	0.032	0.024	20.292	-0.621	-0.621	0.000	0.000	0.000	0.000
96	A	128	THR	0	-0.016	-0.028	22.744	0.590	0.590	0.000	0.000	0.000	0.000
97	A	129	GLY	0	0.012	0.012	24.944	-0.188	-0.188	0.000	0.000	0.000	0.000
98	A	130	LEU	0	-0.079	-0.064	27.405	0.324	0.324	0.000	0.000	0.000	0.000
99	A	131	TRP	0	0.000	-0.007	30.524	-0.184	-0.184	0.000	0.000	0.000	0.000
100	A	132	PHE	0	-0.029	-0.031	32.182	0.104	0.104	0.000	0.000	0.000	0.000
101	A	133	ASP	-1	-0.872	-0.924	35.676	-7.904	-7.904	0.000	0.000	0.000	0.000
102	A	134	PRO	0	-0.021	0.010	35.401	0.036	0.036	0.000	0.000	0.000	0.000
103	A	135	PRO	0	0.063	0.023	36.853	0.282	0.282	0.000	0.000	0.000	0.000
104	A	136	LEU	0	0.036	0.004	39.701	-0.108	-0.108	0.000	0.000	0.000	0.000
105	A	137	SER	0	0.000	-0.009	39.569	0.040	0.040	0.000	0.000	0.000	0.000
106	A	138	MET	0	-0.014	0.012	33.305	-0.095	-0.095	0.000	0.000	0.000	0.000
107	A	139	ARG	1	0.896	0.924	37.594	7.607	7.607	0.000	0.000	0.000	0.000
108	A	140	MET	0	-0.046	-0.015	39.725	0.099	0.099	0.000	0.000	0.000	0.000
109	A	141	ARG	1	0.824	0.919	36.421	8.201	8.201	0.000	0.000	0.000	0.000
110	A	142	SER	0	0.012	-0.018	36.898	-0.048	-0.048	0.000	0.000	0.000	0.000
111	A	143	VAL	0	0.046	0.015	32.110	-0.187	-0.187	0.000	0.000	0.000	0.000
112	A	144	GLU	-1	-0.825	-0.888	32.198	-9.318	-9.318	0.000	0.000	0.000	0.000
113	A	145	GLU	-1	-0.831	-0.902	32.305	-8.602	-8.602	0.000	0.000	0.000	0.000
114	A	146	LEU	0	-0.022	-0.013	31.550	-0.247	-0.247	0.000	0.000	0.000	0.000
115	A	147	THR	0	-0.009	-0.023	27.281	-0.424	-0.424	0.000	0.000	0.000	0.000
116	A	148	GLN	0	0.009	0.000	27.748	-0.604	-0.604	0.000	0.000	0.000	0.000
117	A	149	PHE	0	-0.043	-0.012	28.822	-0.233	-0.233	0.000	0.000	0.000	0.000
118	A	150	PHE	0	0.006	-0.006	25.262	-0.215	-0.215	0.000	0.000	0.000	0.000
119	A	151	LEU	0	0.049	0.030	23.204	-0.565	-0.565	0.000	0.000	0.000	0.000
120	A	152	ARG	1	0.845	0.935	24.165	10.401	10.401	0.000	0.000	0.000	0.000
121	A	153	GLU	-1	-0.755	-0.836	24.657	-11.974	-11.974	0.000	0.000	0.000	0.000
122	A	154	ILE	0	0.022	0.028	18.820	-0.392	-0.392	0.000	0.000	0.000	0.000
123	A	155	GLN	0	0.000	-0.007	19.903	-0.264	-0.264	0.000	0.000	0.000	0.000
124	A	156	HIS	0	-0.099	-0.049	21.736	0.054	0.054	0.000	0.000	0.000	0.000
125	A	157	GLY	0	0.013	0.011	22.800	-0.168	-0.168	0.000	0.000	0.000	0.000
126	A	158	ILE	0	-0.003	-0.015	23.197	0.687	0.687	0.000	0.000	0.000	0.000
127	A	159	GLU	-1	-0.951	-0.964	25.979	-10.364	-10.364	0.000	0.000	0.000	0.000
128	A	160	ASP	-1	-0.817	-0.898	29.348	-10.220	-10.220	0.000	0.000	0.000	0.000
129	A	161	THR	0	-0.042	-0.036	25.538	-0.235	-0.235	0.000	0.000	0.000	0.000
130	A	162	GLY	0	0.024	0.028	23.741	-0.238	-0.238	0.000	0.000	0.000	0.000
131	A	163	ILE	0	-0.032	-0.017	20.404	-0.743	-0.743	0.000	0.000	0.000	0.000
132	A	164	ARG	1	0.892	0.960	17.109	16.853	16.853	0.000	0.000	0.000	0.000
133	A	165	ALA	0	-0.033	-0.012	18.838	-0.474	-0.474	0.000	0.000	0.000	0.000
134	A	166	GLY	0	-0.001	-0.009	16.409	-0.552	-0.552	0.000	0.000	0.000	0.000
135	A	167	ILE	0	-0.017	-0.004	16.445	-0.596	-0.596	0.000	0.000	0.000	0.000
136	A	168	ILE	0	-0.002	0.006	19.181	0.764	0.764	0.000	0.000	0.000	0.000
137	A	169	LYS	1	0.832	0.931	22.632	11.490	11.490	0.000	0.000	0.000	0.000
138	A	170	VAL	0	0.016	0.005	25.329	0.373	0.373	0.000	0.000	0.000	0.000
139	A	171	ALA	0	-0.033	-0.030	28.436	-0.112	-0.112	0.000	0.000	0.000	0.000
140	A	172	THR	0	-0.065	-0.029	31.519	0.043	0.043	0.000	0.000	0.000	0.000
141	A	173	THR	0	-0.008	-0.011	34.376	-0.151	-0.151	0.000	0.000	0.000	0.000
142	A	174	GLY	0	0.030	0.021	36.932	0.309	0.309	0.000	0.000	0.000	0.000
143	A	175	LYS	1	0.865	0.941	37.157	7.671	7.671	0.000	0.000	0.000	0.000
144	A	176	ALA	0	-0.015	-0.001	35.383	0.064	0.064	0.000	0.000	0.000	0.000
145	A	177	THR	0	0.010	-0.020	37.348	0.209	0.209	0.000	0.000	0.000	0.000
146	A	178	PRO	0	0.048	0.004	38.192	-0.211	-0.211	0.000	0.000	0.000	0.000
147	A	179	PHE	0	0.038	0.027	35.541	-0.141	-0.141	0.000	0.000	0.000	0.000
148	A	180	GLN	0	0.077	0.047	34.511	-0.081	-0.081	0.000	0.000	0.000	0.000
149	A	181	GLU	-1	-0.920	-0.969	33.484	-8.606	-8.606	0.000	0.000	0.000	0.000
150	A	182	LEU	0	-0.039	-0.011	33.911	-0.191	-0.191	0.000	0.000	0.000	0.000
151	A	183	VAL	0	0.013	0.005	30.389	-0.316	-0.316	0.000	0.000	0.000	0.000
152	A	184	LEU	0	0.022	0.001	28.987	-0.400	-0.400	0.000	0.000	0.000	0.000
153	A	185	LYS	1	0.962	0.994	28.335	8.628	8.628	0.000	0.000	0.000	0.000
154	A	186	ALA	0	0.003	0.008	28.740	-0.273	-0.273	0.000	0.000	0.000	0.000
155	A	187	ALA	0	-0.023	-0.018	25.211	-0.398	-0.398	0.000	0.000	0.000	0.000
156	A	188	ALA	0	0.009	0.008	24.125	-0.612	-0.612	0.000	0.000	0.000	0.000
157	A	189	ARG	1	0.818	0.877	24.163	9.565	9.565	0.000	0.000	0.000	0.000
158	A	190	ALA	0	0.004	-0.005	23.901	-0.309	-0.309	0.000	0.000	0.000	0.000
159	A	191	SER	0	-0.053	-0.019	19.451	-0.567	-0.567	0.000	0.000	0.000	0.000
160	A	192	LEU	0	0.011	-0.007	19.648	-0.822	-0.822	0.000	0.000	0.000	0.000
161	A	193	ALA	0	-0.038	-0.006	20.777	-0.289	-0.289	0.000	0.000	0.000	0.000
162	A	194	THR	0	-0.094	-0.077	18.092	-0.388	-0.388	0.000	0.000	0.000	0.000
163	A	195	GLY	0	0.079	0.060	15.270	-1.173	-1.173	0.000	0.000	0.000	0.000
164	A	196	VAL	0	-0.046	-0.008	15.269	-1.003	-1.003	0.000	0.000	0.000	0.000
165	A	197	PRO	0	0.017	0.035	14.962	1.175	1.175	0.000	0.000	0.000	0.000
166	A	198	VAL	0	0.021	-0.001	17.772	0.639	0.639	0.000	0.000	0.000	0.000
167	A	199	THR	0	-0.008	-0.006	21.197	-0.085	-0.085	0.000	0.000	0.000	0.000
168	A	200	THR	0	-0.007	-0.021	23.000	0.362	0.362	0.000	0.000	0.000	0.000
169	A	201	HIS	0	0.019	0.013	26.746	-0.336	-0.336	0.000	0.000	0.000	0.000
170	A	202	THR	0	-0.017	-0.029	29.774	0.221	0.221	0.000	0.000	0.000	0.000
171	A	203	SER	0	0.004	-0.005	32.286	0.002	0.002	0.000	0.000	0.000	0.000
172	A	204	ALA	0	0.000	0.012	32.470	0.137	0.137	0.000	0.000	0.000	0.000
173	A	205	SER	0	-0.010	-0.013	34.182	0.005	0.005	0.000	0.000	0.000	0.000
174	A	206	GLN	0	-0.038	-0.024	37.473	0.132	0.132	0.000	0.000	0.000	0.000
175	A	207	ARG	1	0.935	0.981	34.762	8.277	8.277	0.000	0.000	0.000	0.000
176	A	208	ASP	-1	-0.679	-0.810	33.334	-9.069	-9.069	0.000	0.000	0.000	0.000
177	A	209	GLY	0	0.040	0.011	30.290	-0.083	-0.083	0.000	0.000	0.000	0.000
178	A	210	GLU	-1	-0.892	-0.955	30.478	-9.165	-9.165	0.000	0.000	0.000	0.000
179	A	211	GLN	0	0.000	0.005	33.009	0.089	0.089	0.000	0.000	0.000	0.000
180	A	212	GLN	0	-0.012	-0.021	29.035	-0.442	-0.442	0.000	0.000	0.000	0.000
181	A	213	ALA	0	0.024	0.019	28.018	-0.180	-0.180	0.000	0.000	0.000	0.000
182	A	214	ALA	0	-0.003	0.005	29.054	-0.105	-0.105	0.000	0.000	0.000	0.000
183	A	215	ILE	0	-0.033	-0.013	30.669	0.085	0.085	0.000	0.000	0.000	0.000
184	A	216	PHE	0	0.029	0.011	25.743	-0.086	-0.086	0.000	0.000	0.000	0.000
185	A	217	GLU	-1	-0.767	-0.845	27.281	-11.106	-11.106	0.000	0.000	0.000	0.000
186	A	218	SER	0	-0.108	-0.057	28.549	0.147	0.147	0.000	0.000	0.000	0.000
187	A	219	GLU	-1	-0.814	-0.885	28.309	-9.952	-9.952	0.000	0.000	0.000	0.000
188	A	220	GLY	0	0.007	0.011	26.813	-0.265	-0.265	0.000	0.000	0.000	0.000
189	A	221	LEU	0	-0.029	-0.010	20.820	-0.478	-0.478	0.000	0.000	0.000	0.000
190	A	222	SER	0	0.042	0.028	19.246	0.226	0.226	0.000	0.000	0.000	0.000
191	A	223	PRO	0	0.061	0.021	20.654	-0.538	-0.538	0.000	0.000	0.000	0.000
192	A	224	SER	0	-0.065	-0.033	16.396	-0.506	-0.506	0.000	0.000	0.000	0.000
193	A	225	ARG	1	0.852	0.926	13.261	19.795	19.795	0.000	0.000	0.000	0.000
194	A	226	VAL	0	-0.006	0.004	18.187	0.154	0.154	0.000	0.000	0.000	0.000
195	A	227	CYS	0	-0.069	-0.016	20.189	0.035	0.035	0.000	0.000	0.000	0.000
196	A	228	ILE	0	0.030	0.009	21.964	0.426	0.426	0.000	0.000	0.000	0.000
197	A	229	GLY	0	0.069	0.044	25.720	-0.053	-0.053	0.000	0.000	0.000	0.000
198	A	230	HIS	1	0.770	0.862	26.510	11.167	11.167	0.000	0.000	0.000	0.000
199	A	231	SER	0	-0.021	-0.006	27.461	0.563	0.563	0.000	0.000	0.000	0.000
200	A	232	ASP	-1	-0.775	-0.877	29.089	-10.511	-10.511	0.000	0.000	0.000	0.000
201	A	233	ASP	-1	-0.795	-0.867	30.813	-9.168	-9.168	0.000	0.000	0.000	0.000
202	A	234	THR	0	-0.075	-0.031	33.102	0.431	0.431	0.000	0.000	0.000	0.000
203	A	235	ASP	-1	-0.749	-0.855	33.777	-9.003	-9.003	0.000	0.000	0.000	0.000
204	A	236	ASP	-1	-0.860	-0.935	35.446	-8.621	-8.621	0.000	0.000	0.000	0.000
205	A	237	LEU	0	0.030	-0.008	31.231	-0.277	-0.277	0.000	0.000	0.000	0.000
206	A	238	SER	0	-0.016	0.025	32.719	-0.214	-0.214	0.000	0.000	0.000	0.000
207	A	239	TYR	0	0.008	0.013	31.394	-0.223	-0.223	0.000	0.000	0.000	0.000
208	A	240	LEU	0	-0.025	-0.011	28.854	-0.333	-0.333	0.000	0.000	0.000	0.000
209	A	241	THR	0	-0.057	-0.051	28.318	-0.382	-0.382	0.000	0.000	0.000	0.000
210	A	242	GLY	0	0.027	0.023	28.978	-0.245	-0.245	0.000	0.000	0.000	0.000
211	A	243	LEU	0	-0.034	-0.017	27.209	-0.176	-0.176	0.000	0.000	0.000	0.000
212	A	244	ALA	0	0.008	-0.002	24.524	-0.437	-0.437	0.000	0.000	0.000	0.000
213	A	245	ALA	0	-0.033	-0.018	24.353	-0.529	-0.529	0.000	0.000	0.000	0.000
214	A	246	ARG	1	0.829	0.904	26.146	10.353	10.353	0.000	0.000	0.000	0.000
215	A	247	GLY	0	0.018	0.013	22.170	-0.277	-0.277	0.000	0.000	0.000	0.000
216	A	248	TYR	0	-0.043	-0.043	20.803	-0.899	-0.899	0.000	0.000	0.000	0.000
217	A	249	LEU	0	-0.026	-0.007	17.089	-0.111	-0.111	0.000	0.000	0.000	0.000
218	A	250	VAL	0	-0.002	-0.005	20.987	0.594	0.594	0.000	0.000	0.000	0.000
219	A	251	GLY	0	0.047	0.014	23.131	-0.418	-0.418	0.000	0.000	0.000	0.000
220	A	252	LEU	0	-0.060	-0.029	24.170	0.670	0.670	0.000	0.000	0.000	0.000
221	A	253	ASP	-1	-0.801	-0.891	24.550	-12.111	-12.111	0.000	0.000	0.000	0.000
222	A	254	ARG	1	0.860	0.910	26.198	9.616	9.616	0.000	0.000	0.000	0.000
223	A	255	MET	0	-0.023	-0.004	26.770	0.471	0.471	0.000	0.000	0.000	0.000
224	A	256	PRO	0	-0.044	-0.015	29.492	0.265	0.265	0.000	0.000	0.000	0.000
225	A	257	TYR	0	-0.063	-0.038	31.224	0.513	0.513	0.000	0.000	0.000	0.000
226	A	258	SER	0	0.027	0.008	34.901	0.075	0.075	0.000	0.000	0.000	0.000
227	A	259	ALA	0	-0.002	-0.001	38.393	0.009	0.009	0.000	0.000	0.000	0.000
228	A	260	ILE	0	-0.040	-0.015	40.692	0.194	0.194	0.000	0.000	0.000	0.000
229	A	261	GLY	0	-0.034	-0.015	43.598	-0.085	-0.085	0.000	0.000	0.000	0.000
230	A	262	LEU	0	-0.031	-0.024	42.658	0.083	0.083	0.000	0.000	0.000	0.000
231	A	263	GLU	-1	-0.828	-0.910	46.259	-6.869	-6.869	0.000	0.000	0.000	0.000
232	A	264	GLY	0	-0.008	0.002	48.053	0.080	0.080	0.000	0.000	0.000	0.000
233	A	265	ASN	0	0.000	0.016	45.572	0.114	0.114	0.000	0.000	0.000	0.000
234	A	266	ALA	0	0.069	0.023	46.432	-0.160	-0.160	0.000	0.000	0.000	0.000
235	A	267	SER	0	-0.035	-0.023	44.669	-0.152	-0.152	0.000	0.000	0.000	0.000
236	A	268	ALA	0	0.043	0.031	42.087	-0.206	-0.206	0.000	0.000	0.000	0.000
237	A	269	LEU	0	0.003	-0.006	41.630	-0.197	-0.197	0.000	0.000	0.000	0.000
238	A	270	ALA	0	-0.040	-0.018	42.177	-0.145	-0.145	0.000	0.000	0.000	0.000
239	A	271	LEU	0	-0.009	0.020	36.562	-0.152	-0.152	0.000	0.000	0.000	0.000
240	A	272	PHE	0	-0.016	-0.027	37.244	-0.281	-0.281	0.000	0.000	0.000	0.000
241	A	273	GLY	0	0.044	0.038	37.662	-0.181	-0.181	0.000	0.000	0.000	0.000
242	A	274	THR	0	-0.007	-0.023	40.164	-0.061	-0.061	0.000	0.000	0.000	0.000
243	A	275	ARG	1	0.785	0.864	33.958	9.046	9.046	0.000	0.000	0.000	0.000
244	A	276	SER	0	0.045	0.022	37.645	-0.137	-0.137	0.000	0.000	0.000	0.000
245	A	277	TRP	0	0.091	0.039	31.551	-0.217	-0.217	0.000	0.000	0.000	0.000
246	A	278	GLN	0	0.014	0.007	32.662	-0.259	-0.259	0.000	0.000	0.000	0.000
247	A	279	THR	0	-0.026	-0.011	33.817	-0.067	-0.067	0.000	0.000	0.000	0.000
248	A	280	ARG	1	0.798	0.883	30.910	9.383	9.383	0.000	0.000	0.000	0.000
249	A	281	ALA	0	0.026	0.000	29.087	-0.335	-0.335	0.000	0.000	0.000	0.000
250	A	282	LEU	0	-0.029	-0.024	29.279	-0.321	-0.321	0.000	0.000	0.000	0.000
251	A	283	LEU	0	-0.001	0.016	29.842	-0.108	-0.108	0.000	0.000	0.000	0.000
252	A	284	ILE	0	0.008	0.004	24.030	-0.278	-0.278	0.000	0.000	0.000	0.000
253	A	285	LYS	1	0.856	0.914	26.231	10.203	10.203	0.000	0.000	0.000	0.000
254	A	286	ALA	0	-0.027	-0.002	28.323	-0.021	-0.021	0.000	0.000	0.000	0.000
255	A	287	LEU	0	0.043	0.022	25.523	0.152	0.152	0.000	0.000	0.000	0.000
256	A	288	ILE	0	-0.025	-0.010	23.098	-0.304	-0.304	0.000	0.000	0.000	0.000
257	A	289	ASP	-1	-0.853	-0.914	25.480	-10.696	-10.696	0.000	0.000	0.000	0.000
258	A	290	ARG	1	0.851	0.918	27.934	10.105	10.105	0.000	0.000	0.000	0.000
259	A	291	GLY	0	0.029	0.027	24.976	0.016	0.016	0.000	0.000	0.000	0.000
260	A	292	TYR	0	0.019	0.006	23.183	-0.666	-0.666	0.000	0.000	0.000	0.000
261	A	293	LYS	1	0.919	0.949	17.547	16.669	16.669	0.000	0.000	0.000	0.000
262	A	294	ASP	-1	-0.856	-0.908	16.446	-18.367	-18.367	0.000	0.000	0.000	0.000
263	A	295	ARG	1	0.777	0.875	16.394	15.932	15.932	0.000	0.000	0.000	0.000
264	A	296	ILE	0	-0.005	0.022	20.102	0.410	0.410	0.000	0.000	0.000	0.000
265	A	297	LEU	0	0.018	0.012	16.423	-1.040	-1.040	0.000	0.000	0.000	0.000
266	A	298	VAL	0	-0.006	-0.004	20.202	0.799	0.799	0.000	0.000	0.000	0.000
267	A	299	SER	0	-0.055	-0.055	21.290	-0.897	-0.897	0.000	0.000	0.000	0.000
268	A	300	HIS	0	-0.058	-0.038	23.877	0.665	0.665	0.000	0.000	0.000	0.000
269	A	301	ASP	-1	-0.778	-0.885	26.426	-10.223	-10.223	0.000	0.000	0.000	0.000
270	A	302	TRP	0	0.017	0.022	27.663	0.447	0.447	0.000	0.000	0.000	0.000
271	A	303	LEU	0	-0.037	-0.023	28.558	-0.289	-0.289	0.000	0.000	0.000	0.000
272	A	304	PHE	0	-0.009	-0.011	26.648	0.195	0.195	0.000	0.000	0.000	0.000
273	A	305	GLY	0	0.044	0.006	32.156	0.297	0.297	0.000	0.000	0.000	0.000
274	A	306	PHE	0	0.006	-0.014	34.049	-0.262	-0.262	0.000	0.000	0.000	0.000
275	A	307	SER	0	0.010	0.017	36.633	0.104	0.104	0.000	0.000	0.000	0.000
276	A	308	SER	0	-0.008	0.013	35.807	0.183	0.183	0.000	0.000	0.000	0.000
277	A	309	TYR	0	-0.040	-0.049	38.910	0.027	0.027	0.000	0.000	0.000	0.000
278	A	310	VAL	0	-0.008	0.005	40.914	0.084	0.084	0.000	0.000	0.000	0.000
279	A	311	THR	0	0.047	0.003	42.588	-0.179	-0.179	0.000	0.000	0.000	0.000
280	A	312	ASN	0	0.002	0.002	42.934	0.004	0.004	0.000	0.000	0.000	0.000
281	A	313	ILE	0	0.008	0.020	38.807	-0.032	-0.032	0.000	0.000	0.000	0.000
282	A	314	MET	0	-0.017	0.008	34.282	-0.152	-0.152	0.000	0.000	0.000	0.000
283	A	315	ASP	-1	-0.852	-0.929	38.480	-7.647	-7.647	0.000	0.000	0.000	0.000
284	A	316	VAL	0	-0.101	-0.050	41.134	0.090	0.090	0.000	0.000	0.000	0.000
285	A	317	MET	0	0.008	0.007	33.669	0.025	0.025	0.000	0.000	0.000	0.000
286	A	318	ASP	-1	-0.804	-0.903	35.647	-9.009	-9.009	0.000	0.000	0.000	0.000
287	A	319	ARG	1	0.911	0.949	37.275	7.369	7.369	0.000	0.000	0.000	0.000
288	A	320	ILE	0	-0.037	0.008	36.709	0.073	0.073	0.000	0.000	0.000	0.000
289	A	321	ASN	0	-0.047	-0.040	30.727	-0.082	-0.082	0.000	0.000	0.000	0.000
290	A	322	PRO	0	0.013	0.011	34.017	-0.211	-0.211	0.000	0.000	0.000	0.000
291	A	323	ASP	-1	-0.852	-0.909	30.316	-10.062	-10.062	0.000	0.000	0.000	0.000
292	A	324	GLY	0	0.003	0.009	29.484	-0.446	-0.446	0.000	0.000	0.000	0.000
293	A	325	MET	0	-0.036	-0.023	24.583	-0.237	-0.237	0.000	0.000	0.000	0.000
294	A	326	ALA	0	0.046	0.022	24.828	-0.623	-0.623	0.000	0.000	0.000	0.000
295	A	327	PHE	0	0.018	0.004	26.563	-0.060	-0.060	0.000	0.000	0.000	0.000
296	A	328	VAL	0	0.029	-0.002	23.152	0.120	0.120	0.000	0.000	0.000	0.000
297	A	329	PRO	0	-0.007	-0.008	22.581	0.159	0.159	0.000	0.000	0.000	0.000
298	A	330	LEU	0	0.014	0.011	24.548	0.148	0.148	0.000	0.000	0.000	0.000
299	A	331	ARG	1	0.879	0.953	28.217	9.831	9.831	0.000	0.000	0.000	0.000
300	A	332	VAL	0	0.004	0.003	26.331	0.179	0.179	0.000	0.000	0.000	0.000
301	A	333	ILE	0	0.016	0.001	22.291	0.039	0.039	0.000	0.000	0.000	0.000
302	A	334	PRO	0	-0.036	-0.011	25.495	-0.021	-0.021	0.000	0.000	0.000	0.000
303	A	335	PHE	0	0.070	0.031	28.397	0.235	0.235	0.000	0.000	0.000	0.000
304	A	336	LEU	0	-0.014	-0.013	25.072	0.188	0.188	0.000	0.000	0.000	0.000
305	A	337	ARG	1	0.974	0.995	24.442	12.093	12.093	0.000	0.000	0.000	0.000
306	A	338	GLU	-1	-0.968	-0.975	27.696	-9.590	-9.590	0.000	0.000	0.000	0.000
307	A	339	LYS	1	0.847	0.938	30.542	9.629	9.629	0.000	0.000	0.000	0.000
308	A	340	GLY	0	0.021	0.007	29.602	0.080	0.080	0.000	0.000	0.000	0.000
309	A	341	VAL	0	-0.052	-0.024	23.492	-0.185	-0.185	0.000	0.000	0.000	0.000
310	A	342	PRO	0	0.027	0.012	22.078	-0.078	-0.078	0.000	0.000	0.000	0.000
311	A	343	PRO	0	0.052	0.012	20.557	-0.410	-0.410	0.000	0.000	0.000	0.000
312	A	344	GLU	-1	-0.848	-0.928	17.284	-15.822	-15.822	0.000	0.000	0.000	0.000
313	A	345	THR	0	-0.044	-0.022	17.018	-0.867	-0.867	0.000	0.000	0.000	0.000
314	A	346	LEU	0	-0.017	-0.003	18.990	-0.324	-0.324	0.000	0.000	0.000	0.000
315	A	347	ALA	0	0.027	0.035	14.756	-0.282	-0.282	0.000	0.000	0.000	0.000
316	A	348	GLY	0	0.016	0.002	14.622	-1.339	-1.339	0.000	0.000	0.000	0.000
317	A	349	VAL	0	-0.024	-0.018	15.325	-0.690	-0.690	0.000	0.000	0.000	0.000
318	A	350	THR	0	-0.030	-0.039	17.216	-0.277	-0.277	0.000	0.000	0.000	0.000
319	A	351	VAL	0	0.001	0.013	10.694	-0.334	-0.334	0.000	0.000	0.000	0.000
320	A	352	ALA	0	-0.022	-0.008	10.735	-1.477	-1.477	0.000	0.000	0.000	0.000
321	A	353	ASN	0	-0.048	-0.036	11.419	-2.123	-2.123	0.000	0.000	0.000	0.000
322	A	354	PRO	0	0.028	0.009	13.576	-0.296	-0.296	0.000	0.000	0.000	0.000
323	A	355	ALA	0	0.028	0.028	8.069	-0.238	-0.238	0.000	0.000	0.000	0.000
324	A	356	ARG	1	0.901	0.957	9.516	22.587	22.587	0.000	0.000	0.000	0.000
325	A	357	PHE	0	-0.036	-0.020	10.532	0.778	0.778	0.000	0.000	0.000	0.000
326	A	358	LEU	0	-0.002	-0.019	11.815	0.778	0.778	0.000	0.000	0.000	0.000
327	A	359	SER	0	-0.008	-0.012	7.903	-1.962	-1.962	0.000	0.000	0.000	0.000
328	A	360	PRO	0	-0.042	-0.002	9.589	2.275	2.275	0.000	0.000	0.000	0.000
329	A	361	THR	-1	-0.942	-0.968	10.903	-21.616	-21.616	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:THR)