FMO DATABASE

FMODB ID: 9R242

Calculation Name: 3D03-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: 3D03

Chain ID: A

ChEMBL ID:

UniProt ID: Q6XBH1

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	274
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3794268.506186
FMO2-HF: Nuclear repulsion	3684786.389902
FMO2-HF: Total energy	-109482.116284
FMO2-MP2: Total energy	-109796.490942

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-261.396	-246.931	29.431	-15.201	-28.698	-0.156

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.775 / q_NPA : 0.885

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	3	LEU	0	0.017	0.007	2.310	-0.065	2.567	1.473	-0.856	-3.249	-0.002
4	A	4	ALA	0	0.049	0.025	4.636	2.622	2.666	-0.001	-0.007	-0.036	0.000
43	A	43	ASP	-1	-0.808	-0.892	2.060	-113.927	-112.907	13.206	-8.345	-5.881	-0.097
44	A	44	ALA	0	-0.037	-0.025	5.087	5.782	5.854	-0.001	-0.002	-0.069	0.000
112	A	112	PHE	0	-0.018	-0.018	2.403	-18.446	-13.754	5.129	-2.720	-7.102	-0.035
113	A	113	ALA	0	0.009	-0.004	4.031	6.159	6.322	-0.001	-0.038	-0.125	0.000
114	A	114	THR	0	-0.018	-0.013	3.951	4.007	4.444	0.045	-0.139	-0.342	0.000
115	A	115	ARG	1	0.805	0.893	4.985	17.731	18.035	0.000	-0.046	-0.258	0.000
116	A	116	LEU	0	-0.026	-0.016	3.302	-0.098	0.531	0.538	-0.239	-0.928	0.002
152	A	152	THR	0	-0.029	-0.021	4.690	1.296	1.343	-0.001	-0.007	-0.040	0.000
240	A	240	HIS	0	0.034	0.028	2.971	0.523	1.117	0.177	-0.143	-0.628	0.000
241	A	241	ARG	1	0.852	0.897	2.669	33.827	35.044	0.716	-0.567	-1.367	-0.004
242	A	242	GLN	0	-0.004	0.020	2.364	4.972	6.367	3.469	-0.936	-3.928	-0.007
243	A	243	VAL	0	-0.026	-0.022	3.597	-3.330	-3.289	0.017	0.084	-0.143	0.000
247	A	247	TRP	0	0.035	0.029	2.680	-9.002	-7.898	4.666	-1.235	-4.534	-0.013
248	A	248	VAL	0	-0.004	-0.009	4.862	4.305	4.379	-0.001	-0.005	-0.068	0.000
5	A	5	HIS	0	-0.036	-0.023	7.343	-0.449	-0.449	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.033	0.014	9.141	1.132	1.132	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.042	-0.023	12.950	-0.551	-0.551	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.770	-0.846	15.547	-13.569	-13.569	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.016	0.005	18.047	0.124	0.124	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.066	-0.049	20.649	0.234	0.234	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.046	0.011	20.602	0.456	0.456	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.829	0.901	25.536	9.578	9.578	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.040	0.015	29.386	-0.148	-0.148	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.915	0.938	29.943	10.003	10.003	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.014	-0.002	33.072	0.262	0.262	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.952	-0.964	33.068	-8.180	-8.180	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.875	0.940	31.641	8.766	8.766	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.004	0.003	27.665	0.247	0.247	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.008	-0.018	28.927	0.113	0.113	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.000	0.015	33.763	0.226	0.226	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.011	-0.018	32.707	0.065	0.065	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.038	0.030	27.754	-0.111	-0.111	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.848	-0.917	29.821	-10.040	-10.040	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.064	0.009	25.361	-0.250	-0.250	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.023	-0.004	24.987	-0.810	-0.810	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.008	-0.002	25.996	-0.353	-0.353	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.023	0.014	24.157	-0.374	-0.374	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.011	0.000	20.643	-1.131	-1.131	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.006	0.007	21.026	-0.667	-0.667	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.844	-0.878	22.508	-13.571	-13.571	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.052	0.019	16.990	-0.666	-0.666	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.010	-0.009	17.491	-1.133	-1.133	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.028	-0.017	18.023	-0.686	-0.686	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.093	-0.068	18.066	-1.052	-1.052	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.018	0.001	12.276	-1.014	-1.014	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.024	-0.018	14.079	-2.553	-2.553	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.048	-0.010	16.141	-0.399	-0.399	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.063	-0.011	11.432	0.146	0.146	0.000	0.000	0.000	0.000
39	A	39	ARG	0	0.018	0.014	13.600	-1.109	-1.109	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.837	-0.904	7.643	-40.076	-40.076	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.876	0.933	9.327	25.135	25.135	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.032	-0.021	6.034	-4.679	-4.679	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.012	-0.003	7.025	-1.645	-1.645	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.022	-0.005	7.232	0.973	0.973	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.021	-0.004	10.113	0.658	0.658	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.028	-0.014	12.430	0.092	0.092	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.050	0.023	14.280	0.641	0.641	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.838	-0.931	18.128	-12.054	-12.054	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.003	0.022	17.546	0.038	0.038	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.044	0.004	21.141	0.155	0.155	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.017	-0.001	24.990	-0.160	-0.160	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.102	-0.043	27.391	0.223	0.223	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.088	0.053	28.154	0.293	0.293	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.934	0.969	29.190	8.773	8.773	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.066	0.035	30.018	-0.328	-0.328	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.853	-0.943	30.383	-9.178	-9.178	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.830	-0.906	28.071	-10.001	-10.001	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.032	-0.014	23.625	-0.273	-0.273	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.028	-0.007	26.069	-0.306	-0.306	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.049	-0.010	26.394	-0.211	-0.211	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.024	0.015	22.655	-0.378	-0.378	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.908	0.944	22.205	11.684	11.684	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.005	0.010	22.859	-0.043	-0.043	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.014	-0.001	21.061	-0.286	-0.286	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.047	0.025	17.066	-0.606	-0.606	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.008	0.001	18.170	-0.888	-0.888	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.089	-0.045	20.284	0.200	0.200	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.007	0.019	14.197	-0.240	-0.240	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.055	-0.027	15.237	0.257	0.257	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.027	-0.040	9.373	-1.749	-1.749	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.006	0.014	8.945	2.019	2.019	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.010	0.012	10.241	-1.608	-1.608	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.006	-0.006	7.106	1.623	1.623	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.001	-0.008	11.501	0.058	0.058	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.025	0.004	14.412	0.193	0.193	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.002	0.002	16.949	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.031	-0.004	19.592	-0.355	-0.355	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.052	-0.032	21.423	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	HIS	1	0.802	0.894	24.518	11.031	11.031	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.712	-0.836	21.789	-12.669	-12.669	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.829	-0.911	25.168	-9.723	-9.723	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.819	0.893	24.328	11.127	11.127	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.008	0.005	25.739	-0.299	-0.299	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.004	-0.008	27.576	-0.156	-0.156	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.014	0.008	18.380	-0.199	-0.199	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.008	-0.008	22.619	-0.498	-0.498	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.940	-0.974	24.160	-10.091	-10.091	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.073	-0.047	25.236	-0.099	-0.099	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.017	-0.002	19.865	-0.273	-0.273	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.006	0.035	19.517	-0.668	-0.668	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.048	-0.046	19.572	-0.538	-0.538	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.047	-0.012	17.519	-0.172	-0.172	0.000	0.000	0.000	0.000
95	A	95	CYS	0	-0.051	0.004	13.324	-1.303	-1.303	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.058	0.033	16.081	0.474	0.474	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.014	-0.007	12.548	1.446	1.446	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.039	-0.012	15.821	0.143	0.143	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.001	0.014	17.900	0.637	0.637	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.019	-0.035	21.035	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.806	-0.895	24.044	-10.227	-10.227	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.037	0.013	24.202	-0.368	-0.368	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.067	-0.048	25.252	-0.104	-0.104	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.066	-0.032	23.375	-0.183	-0.183	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.021	0.020	19.819	-0.470	-0.470	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.768	0.861	16.890	12.678	12.678	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.038	-0.002	13.035	-0.228	-0.228	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.035	0.016	11.648	-0.405	-0.405	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.033	-0.008	6.628	0.262	0.262	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.749	-0.857	8.069	-24.462	-24.462	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.917	-0.950	5.683	-32.497	-32.497	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.004	-0.008	7.419	1.237	1.237	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.011	0.004	7.477	0.387	0.387	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.015	-0.011	12.771	0.889	0.889	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.672	-0.802	16.432	-12.525	-12.525	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.024	0.008	19.402	0.307	0.307	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.031	-0.038	21.181	0.625	0.625	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.894	0.949	24.013	9.446	9.446	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.055	0.026	27.711	0.076	0.076	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.005	-0.003	30.578	0.151	0.151	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.065	-0.034	29.058	0.168	0.168	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.039	0.009	27.760	-0.225	-0.225	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.855	0.930	26.342	8.586	8.586	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.021	0.009	23.550	-0.122	-0.122	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.056	-0.055	24.179	0.491	0.491	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.032	0.015	19.877	-0.373	-0.373	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.038	0.018	23.781	0.279	0.279	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.779	-0.883	24.484	-10.070	-10.070	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.829	-0.896	24.760	-11.201	-11.201	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.001	0.004	19.526	-0.520	-0.520	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.003	-0.008	20.320	-0.506	-0.506	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.020	-0.002	21.416	-0.341	-0.341	0.000	0.000	0.000	0.000
138	A	138	TRP	0	0.031	0.007	14.280	-0.176	-0.176	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.003	-0.009	14.960	-0.537	-0.537	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.822	-0.881	17.261	-11.911	-11.911	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.002	0.009	19.466	-0.178	-0.178	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.007	-0.009	14.393	-1.244	-1.244	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.031	-0.013	13.726	-1.016	-1.016	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.072	-0.028	16.126	-0.051	-0.051	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.883	-0.967	18.065	-13.496	-13.496	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.038	-0.012	14.507	-0.588	-0.588	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.005	0.007	14.799	-0.634	-0.634	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.916	-0.959	15.610	-15.944	-15.944	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.761	0.900	8.015	27.296	27.296	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.009	0.010	8.105	0.734	0.734	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.018	-0.008	8.647	-1.313	-1.313	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.018	-0.006	7.854	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.009	-0.003	5.259	-0.550	-0.550	0.000	0.000	0.000	0.000
155	A	155	MET	0	0.004	-0.006	11.395	0.668	0.668	0.000	0.000	0.000	0.000
156	A	156	HIS	0	-0.003	0.022	15.017	-0.124	-0.124	0.000	0.000	0.000	0.000
157	A	157	HIS	1	0.856	0.919	17.579	12.064	12.064	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.063	0.032	17.944	-0.328	-0.328	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.020	-0.029	16.995	0.636	0.636	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.020	-0.012	18.865	0.398	0.398	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.002	0.009	21.952	-0.230	-0.230	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.011	-0.020	19.307	-0.227	-0.227	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.014	0.026	23.412	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.016	0.010	24.556	0.520	0.520	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.009	0.003	27.182	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.013	-0.009	28.507	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.039	-0.009	24.399	-0.053	-0.053	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.775	-0.886	25.606	-10.542	-10.542	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.040	-0.023	26.958	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.076	-0.037	26.339	0.158	0.158	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.063	0.045	23.433	-0.395	-0.395	0.000	0.000	0.000	0.000
172	A	172	CYS	0	-0.073	-0.025	21.598	0.309	0.309	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.810	-0.877	23.765	-8.911	-8.911	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.021	-0.021	25.444	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.037	0.018	22.324	-0.198	-0.198	0.000	0.000	0.000	0.000
176	A	176	HIS	0	0.067	0.021	21.998	-0.260	-0.260	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.775	0.874	23.825	10.235	10.235	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.016	0.017	15.916	-0.101	-0.101	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.023	0.014	19.139	-0.392	-0.392	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.018	0.002	20.773	-0.107	-0.107	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.030	-0.010	18.305	0.093	0.093	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.003	-0.002	15.662	-0.282	-0.282	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.858	-0.898	17.897	-10.832	-10.832	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.776	0.864	20.857	11.576	11.576	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.009	0.014	16.701	0.110	0.110	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.016	-0.002	16.081	-0.653	-0.653	0.000	0.000	0.000	0.000
187	A	187	SER	0	0.032	0.012	12.930	-0.264	-0.264	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.039	-0.003	11.344	-1.414	-1.414	0.000	0.000	0.000	0.000
189	A	189	THR	0	0.031	0.007	9.387	0.360	0.360	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.814	0.915	6.127	23.294	23.294	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.012	0.005	9.354	0.122	0.122	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.009	-0.003	6.038	0.532	0.532	0.000	0.000	0.000	0.000
193	A	193	CYS	0	-0.042	-0.016	11.317	0.395	0.395	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.084	0.042	14.609	-0.454	-0.454	0.000	0.000	0.000	0.000
195	A	195	HIS	0	-0.035	-0.017	16.653	0.173	0.173	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.018	-0.040	19.786	0.486	0.486	0.000	0.000	0.000	0.000
197	A	197	HIS	1	0.798	0.913	20.057	12.670	12.670	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.082	0.039	19.245	0.223	0.223	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.012	0.028	13.705	-0.462	-0.462	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.047	-0.008	17.387	0.639	0.639	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.013	-0.005	15.072	-0.735	-0.735	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.011	-0.003	16.289	0.728	0.728	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.024	-0.028	15.844	-0.597	-0.597	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.053	-0.042	16.862	0.794	0.794	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.835	0.912	17.414	10.765	10.765	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.009	-0.001	14.397	0.661	0.661	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.013	0.006	12.844	-1.042	-1.042	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.019	0.002	10.251	0.789	0.789	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.013	-0.023	11.836	-0.783	-0.783	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.010	-0.010	12.342	0.596	0.596	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.058	-0.028	13.714	-0.471	-0.471	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.010	0.003	11.024	-0.493	-0.493	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.025	-0.008	15.095	0.763	0.763	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.017	0.021	16.754	-0.553	-0.553	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.033	-0.033	16.691	0.087	0.087	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.037	-0.015	19.014	0.236	0.236	0.000	0.000	0.000	0.000
217	A	217	HIS	0	-0.003	0.003	22.821	0.070	0.070	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.024	0.021	20.530	-0.675	-0.675	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.006	-0.011	23.621	0.487	0.487	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.007	0.021	24.551	-0.325	-0.325	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.066	-0.057	23.771	0.196	0.196	0.000	0.000	0.000	0.000
222	A	222	CYS	0	-0.002	0.009	26.534	0.281	0.281	0.000	0.000	0.000	0.000
223	A	223	HIS	0	-0.046	-0.035	29.374	0.150	0.150	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.020	-0.019	31.104	0.093	0.093	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.871	-0.932	34.170	-7.911	-7.911	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.022	-0.024	33.076	-0.208	-0.208	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.829	-0.888	34.261	-7.712	-7.712	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.068	-0.029	32.116	-0.279	-0.279	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.094	-0.061	31.463	-0.100	-0.100	0.000	0.000	0.000	0.000
230	A	230	TYR	0	0.019	-0.003	27.909	-0.301	-0.301	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.834	-0.897	26.805	-10.280	-10.280	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.005	-0.023	26.483	-0.280	-0.280	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.060	-0.037	24.980	-0.102	-0.102	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.033	-0.038	22.273	-0.209	-0.209	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.044	0.047	19.751	-0.268	-0.268	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.044	-0.044	15.733	-0.120	-0.120	0.000	0.000	0.000	0.000
237	A	237	CYS	0	-0.022	-0.001	11.949	-0.066	-0.066	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.003	0.004	8.536	0.245	0.245	0.000	0.000	0.000	0.000
239	A	239	MET	0	0.009	0.010	7.201	-0.725	-0.725	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.019	0.015	7.291	4.128	4.128	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.852	-0.941	7.540	-26.375	-26.375	0.000	0.000	0.000	0.000
246	A	246	GLN	0	-0.073	-0.025	8.036	0.401	0.401	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.004	-0.014	5.592	-3.293	-3.293	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.011	-0.011	7.210	0.784	0.784	0.000	0.000	0.000	0.000
251	A	251	GLN	0	0.044	0.039	10.114	-0.590	-0.590	0.000	0.000	0.000	0.000
252	A	252	HIS	0	-0.015	-0.008	12.393	-0.378	-0.378	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.030	-0.017	14.037	0.486	0.486	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.008	0.000	15.463	-0.710	-0.710	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.003	0.022	18.792	0.593	0.593	0.000	0.000	0.000	0.000
256	A	256	HIS	0	-0.023	-0.033	21.834	-0.543	-0.543	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.054	-0.029	19.461	0.449	0.449	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.010	-0.005	25.834	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.016	0.030	26.621	-0.164	-0.164	0.000	0.000	0.000	0.000
260	A	260	PRO	0	-0.018	-0.022	22.228	-0.124	-0.124	0.000	0.000	0.000	0.000
261	A	261	TRP	0	0.020	-0.007	25.061	0.302	0.302	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.026	-0.013	24.679	-0.475	-0.475	0.000	0.000	0.000	0.000
263	A	263	TYR	0	0.000	0.003	26.719	0.353	0.353	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.833	-0.925	28.440	-9.626	-9.626	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.934	-0.975	31.161	-10.055	-10.055	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.027	-0.005	33.768	0.354	0.354	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.044	-0.035	34.200	0.184	0.184	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.072	-0.023	32.027	0.094	0.094	0.000	0.000	0.000	0.000
269	A	269	CYS	0	-0.073	-0.042	34.192	0.058	0.058	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.048	0.044	37.463	0.105	0.105	0.000	0.000	0.000	0.000
271	A	271	THR	0	-0.064	-0.047	40.580	0.126	0.126	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.952	-0.970	43.670	-7.224	-7.224	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.994	-0.991	40.854	-7.654	-7.654	0.000	0.000	0.000	0.000
274	A	274	ARG	0	-0.019	-0.002	41.984	-0.716	-0.716	0.000	0.000	0.000	0.000

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