FMO DATABASE

FMODB ID: NLKYQ

Calculation Name: 3UC3-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: 3UC3

Chain ID: A

ChEMBL ID:

UniProt ID: Q39193

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	276
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3899483.576776
FMO2-HF: Nuclear repulsion	3787372.034552
FMO2-HF: Total energy	-112111.542224
FMO2-MP2: Total energy	-112434.535689

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:11:LEU)

Summations of interaction energy for fragment #1(A:11:LEU)

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.
-99.318	-93.142	4.866	-2.837	-8.205	-0.023

Interaction energy analysis for fragmet #1(A:11:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.806 / q_NPA : 0.892

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	13	MET	0	-0.036	-0.009	2.728	2.242	5.193	0.567	-1.049	-2.469	-0.007
4	A	14	PRO	0	0.033	0.056	4.965	-1.567	-1.557	-0.001	-0.011	0.002	0.000
17	A	27	ASP	-1	-0.734	-0.822	2.224	-46.381	-46.240	1.111	-0.414	-0.839	-0.001
18	A	28	ILE	0	-0.053	-0.027	4.033	0.361	0.811	0.013	-0.109	-0.354	0.000
19	A	29	GLY	0	0.031	0.003	2.814	-7.508	-5.865	0.928	-1.008	-1.563	-0.008
20	A	30	SER	0	-0.055	-0.027	3.492	2.334	2.149	0.034	0.395	-0.245	0.000
25	A	35	VAL	0	-0.030	-0.015	2.427	-3.580	-2.664	2.216	-0.618	-2.513	-0.007
26	A	36	ALA	0	0.012	0.012	4.127	2.671	2.762	-0.001	-0.019	-0.071	0.000
27	A	37	ARG	1	0.771	0.843	4.882	37.256	37.415	-0.001	-0.004	-0.153	0.000
5	A	15	ILE	0	-0.002	-0.015	7.018	-3.069	-3.069	0.000	0.000	0.000	0.000
6	A	16	MET	0	-0.021	-0.001	9.309	-0.129	-0.129	0.000	0.000	0.000	0.000
7	A	17	HIS	0	0.006	0.000	10.953	-0.577	-0.577	0.000	0.000	0.000	0.000
8	A	18	ASP	-1	-0.745	-0.860	13.973	-17.511	-17.511	0.000	0.000	0.000	0.000
9	A	19	SER	0	0.015	0.015	15.731	0.545	0.545	0.000	0.000	0.000	0.000
10	A	20	ASP	-1	-0.892	-0.949	17.331	-14.087	-14.087	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.761	0.858	19.511	15.525	15.525	0.000	0.000	0.000	0.000
12	A	22	TYR	0	-0.038	-0.056	15.409	0.284	0.284	0.000	0.000	0.000	0.000
13	A	23	ASP	-1	-0.916	-0.956	15.921	-15.551	-15.551	0.000	0.000	0.000	0.000
14	A	24	PHE	0	-0.006	-0.020	6.757	0.035	0.035	0.000	0.000	0.000	0.000
15	A	25	VAL	0	-0.065	-0.023	10.703	1.254	1.254	0.000	0.000	0.000	0.000
16	A	26	LYS	1	0.932	0.951	6.811	23.306	23.306	0.000	0.000	0.000	0.000
21	A	31	GLY	0	0.088	0.049	7.089	0.228	0.228	0.000	0.000	0.000	0.000
22	A	32	ASN	0	0.000	-0.033	10.330	-1.009	-1.009	0.000	0.000	0.000	0.000
23	A	33	PHE	0	0.017	0.013	9.079	0.833	0.833	0.000	0.000	0.000	0.000
24	A	34	GLY	0	0.035	0.023	7.730	-1.114	-1.114	0.000	0.000	0.000	0.000
28	A	38	LEU	0	-0.038	-0.007	6.737	2.979	2.979	0.000	0.000	0.000	0.000
29	A	39	MET	0	0.010	-0.001	9.774	-0.356	-0.356	0.000	0.000	0.000	0.000
30	A	40	ARG	1	0.869	0.929	12.688	15.827	15.827	0.000	0.000	0.000	0.000
31	A	41	ASP	-1	-0.796	-0.882	16.364	-13.569	-13.569	0.000	0.000	0.000	0.000
32	A	42	LYS	1	0.869	0.929	19.161	15.118	15.118	0.000	0.000	0.000	0.000
33	A	43	LEU	0	-0.053	-0.009	21.615	0.617	0.617	0.000	0.000	0.000	0.000
34	A	44	THR	0	-0.013	-0.020	22.241	0.331	0.331	0.000	0.000	0.000	0.000
35	A	45	LYS	1	0.908	0.956	21.242	11.423	11.423	0.000	0.000	0.000	0.000
36	A	46	GLU	-1	-0.826	-0.888	19.012	-13.774	-13.774	0.000	0.000	0.000	0.000
37	A	47	LEU	0	-0.038	-0.022	14.335	-0.432	-0.432	0.000	0.000	0.000	0.000
38	A	48	VAL	0	0.012	0.000	13.952	0.619	0.619	0.000	0.000	0.000	0.000
39	A	49	ALA	0	0.001	0.002	10.794	-1.194	-1.194	0.000	0.000	0.000	0.000
40	A	50	VAL	0	-0.003	-0.008	9.615	1.392	1.392	0.000	0.000	0.000	0.000
41	A	51	LYS	1	0.803	0.902	7.684	25.641	25.641	0.000	0.000	0.000	0.000
42	A	52	TYR	0	-0.015	-0.042	6.239	0.681	0.681	0.000	0.000	0.000	0.000
43	A	53	ILE	0	0.027	0.020	8.422	-1.003	-1.003	0.000	0.000	0.000	0.000
44	A	54	GLU	-1	-0.927	-0.961	9.653	-28.213	-28.213	0.000	0.000	0.000	0.000
45	A	55	ARG	1	0.821	0.902	11.687	19.046	19.046	0.000	0.000	0.000	0.000
46	A	56	GLY	0	-0.006	0.013	15.364	-0.339	-0.339	0.000	0.000	0.000	0.000
47	A	57	ALA	0	-0.023	-0.041	18.360	0.168	0.168	0.000	0.000	0.000	0.000
48	A	58	ALA	0	0.013	0.019	13.992	0.458	0.458	0.000	0.000	0.000	0.000
49	A	59	ILE	0	-0.033	-0.004	14.418	-0.119	-0.119	0.000	0.000	0.000	0.000
50	A	60	ASP	-1	-0.781	-0.882	17.600	-14.088	-14.088	0.000	0.000	0.000	0.000
51	A	61	GLU	-1	-0.895	-0.967	20.319	-11.440	-11.440	0.000	0.000	0.000	0.000
52	A	62	ASN	0	-0.085	-0.049	20.910	0.942	0.942	0.000	0.000	0.000	0.000
53	A	63	VAL	0	0.049	0.030	16.035	0.164	0.164	0.000	0.000	0.000	0.000
54	A	64	GLN	0	-0.059	-0.040	18.832	0.647	0.647	0.000	0.000	0.000	0.000
55	A	65	ARG	1	0.900	0.944	21.589	11.800	11.800	0.000	0.000	0.000	0.000
56	A	66	GLU	-1	-0.778	-0.854	18.810	-13.445	-13.445	0.000	0.000	0.000	0.000
57	A	67	ILE	0	0.027	0.019	16.872	0.165	0.165	0.000	0.000	0.000	0.000
58	A	68	ILE	0	-0.036	-0.015	20.452	0.397	0.397	0.000	0.000	0.000	0.000
59	A	69	ASN	0	0.003	0.001	23.924	0.681	0.681	0.000	0.000	0.000	0.000
60	A	70	HIS	0	-0.012	0.016	17.207	0.063	0.063	0.000	0.000	0.000	0.000
61	A	71	ARG	1	0.858	0.931	22.290	11.450	11.450	0.000	0.000	0.000	0.000
62	A	72	SER	0	-0.110	-0.070	23.872	0.550	0.550	0.000	0.000	0.000	0.000
63	A	73	LEU	0	-0.003	0.004	23.696	0.429	0.429	0.000	0.000	0.000	0.000
64	A	74	ARG	1	0.878	0.927	25.009	9.630	9.630	0.000	0.000	0.000	0.000
65	A	75	HIS	0	0.066	0.035	26.401	0.092	0.092	0.000	0.000	0.000	0.000
66	A	76	PRO	0	0.018	0.008	25.814	-0.426	-0.426	0.000	0.000	0.000	0.000
67	A	77	ASN	0	-0.056	-0.049	25.034	0.052	0.052	0.000	0.000	0.000	0.000
68	A	78	ILE	0	-0.029	0.001	21.999	-0.148	-0.148	0.000	0.000	0.000	0.000
69	A	79	VAL	0	0.011	0.012	16.192	0.104	0.104	0.000	0.000	0.000	0.000
70	A	80	ARG	1	0.950	0.975	19.649	11.760	11.760	0.000	0.000	0.000	0.000
71	A	81	PHE	0	0.044	0.032	18.772	-0.456	-0.456	0.000	0.000	0.000	0.000
72	A	82	LYS	1	0.775	0.866	18.254	14.325	14.325	0.000	0.000	0.000	0.000
73	A	83	GLU	-1	-0.805	-0.870	18.330	-14.494	-14.494	0.000	0.000	0.000	0.000
74	A	84	VAL	0	-0.007	-0.001	16.451	-0.822	-0.822	0.000	0.000	0.000	0.000
75	A	85	ILE	0	-0.005	0.001	15.685	0.839	0.839	0.000	0.000	0.000	0.000
76	A	86	LEU	0	0.020	0.023	15.798	-1.048	-1.048	0.000	0.000	0.000	0.000
77	A	87	THR	0	-0.034	0.001	11.300	0.006	0.006	0.000	0.000	0.000	0.000
78	A	88	PRO	0	-0.025	-0.033	13.796	0.264	0.264	0.000	0.000	0.000	0.000
79	A	89	THR	0	0.041	0.000	10.623	1.200	1.200	0.000	0.000	0.000	0.000
80	A	90	HIS	0	0.020	0.008	7.653	1.997	1.997	0.000	0.000	0.000	0.000
81	A	91	LEU	0	0.008	0.018	12.096	1.462	1.462	0.000	0.000	0.000	0.000
82	A	92	ALA	0	0.002	-0.008	11.705	-2.128	-2.128	0.000	0.000	0.000	0.000
83	A	93	ILE	0	0.002	0.004	12.353	1.903	1.903	0.000	0.000	0.000	0.000
84	A	94	ILE	0	-0.006	0.003	13.058	-1.205	-1.205	0.000	0.000	0.000	0.000
85	A	95	MET	0	-0.055	-0.021	12.938	1.400	1.400	0.000	0.000	0.000	0.000
86	A	96	GLU	-1	-0.803	-0.902	15.357	-13.612	-13.612	0.000	0.000	0.000	0.000
87	A	97	TYR	0	-0.015	-0.008	11.624	-0.342	-0.342	0.000	0.000	0.000	0.000
88	A	98	ALA	0	-0.003	0.010	15.119	0.813	0.813	0.000	0.000	0.000	0.000
89	A	99	SER	0	0.010	-0.011	14.885	-0.681	-0.681	0.000	0.000	0.000	0.000
90	A	100	GLY	0	-0.031	-0.007	16.200	-0.229	-0.229	0.000	0.000	0.000	0.000
91	A	101	GLY	0	0.012	0.020	15.731	0.445	0.445	0.000	0.000	0.000	0.000
92	A	102	GLU	-1	-0.885	-0.954	15.128	-16.232	-16.232	0.000	0.000	0.000	0.000
93	A	103	LEU	0	-0.012	-0.025	18.324	0.522	0.522	0.000	0.000	0.000	0.000
94	A	104	TYR	0	-0.006	0.003	19.215	0.656	0.656	0.000	0.000	0.000	0.000
95	A	105	GLU	-1	-0.848	-0.929	15.809	-15.724	-15.724	0.000	0.000	0.000	0.000
96	A	106	ARG	1	0.821	0.904	20.468	11.131	11.131	0.000	0.000	0.000	0.000
97	A	107	ILE	0	-0.003	-0.003	23.447	0.450	0.450	0.000	0.000	0.000	0.000
98	A	108	CYS	0	-0.048	-0.018	21.607	0.434	0.434	0.000	0.000	0.000	0.000
99	A	109	ASN	0	-0.019	-0.023	21.624	0.193	0.193	0.000	0.000	0.000	0.000
100	A	110	ALA	0	-0.023	0.000	25.083	0.307	0.307	0.000	0.000	0.000	0.000
101	A	111	GLY	0	-0.024	0.014	27.720	0.409	0.409	0.000	0.000	0.000	0.000
102	A	112	ARG	1	0.906	0.938	29.423	8.144	8.144	0.000	0.000	0.000	0.000
103	A	113	PHE	0	0.003	0.002	26.266	0.093	0.093	0.000	0.000	0.000	0.000
104	A	114	SER	0	0.020	0.010	32.352	0.198	0.198	0.000	0.000	0.000	0.000
105	A	115	GLU	-1	-0.726	-0.843	34.716	-7.447	-7.447	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.894	-0.946	36.384	-7.602	-7.602	0.000	0.000	0.000	0.000
107	A	117	GLU	-1	-0.837	-0.897	29.171	-9.794	-9.794	0.000	0.000	0.000	0.000
108	A	118	ALA	0	0.039	0.008	31.486	-0.235	-0.235	0.000	0.000	0.000	0.000
109	A	119	ARG	1	0.820	0.913	32.347	7.418	7.418	0.000	0.000	0.000	0.000
110	A	120	PHE	0	-0.017	-0.002	28.392	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	121	PHE	0	0.008	0.008	26.023	-0.192	-0.192	0.000	0.000	0.000	0.000
112	A	122	PHE	0	0.030	0.004	29.385	-0.119	-0.119	0.000	0.000	0.000	0.000
113	A	123	GLN	0	0.008	-0.016	31.568	-0.068	-0.068	0.000	0.000	0.000	0.000
114	A	124	GLN	0	-0.010	-0.004	27.758	-0.259	-0.259	0.000	0.000	0.000	0.000
115	A	125	LEU	0	0.007	0.013	26.057	-0.137	-0.137	0.000	0.000	0.000	0.000
116	A	126	LEU	0	0.023	0.000	28.567	-0.038	-0.038	0.000	0.000	0.000	0.000
117	A	127	SER	0	-0.046	-0.011	31.048	0.051	0.051	0.000	0.000	0.000	0.000
118	A	128	GLY	0	0.037	0.018	27.683	0.040	0.040	0.000	0.000	0.000	0.000
119	A	129	VAL	0	0.035	0.010	27.762	-0.082	-0.082	0.000	0.000	0.000	0.000
120	A	130	SER	0	-0.006	-0.003	29.625	0.117	0.117	0.000	0.000	0.000	0.000
121	A	131	TYR	0	0.018	0.027	27.896	0.023	0.023	0.000	0.000	0.000	0.000
122	A	132	CYS	0	-0.004	0.008	27.165	-0.061	-0.061	0.000	0.000	0.000	0.000
123	A	133	HIS	0	-0.049	-0.046	29.762	0.343	0.343	0.000	0.000	0.000	0.000
124	A	134	SER	0	-0.103	-0.058	33.060	0.250	0.250	0.000	0.000	0.000	0.000
125	A	135	MET	0	-0.017	-0.010	29.877	0.311	0.311	0.000	0.000	0.000	0.000
126	A	136	GLN	0	-0.060	-0.019	31.725	-0.057	-0.057	0.000	0.000	0.000	0.000
127	A	137	ILE	0	0.002	0.018	26.221	-0.136	-0.136	0.000	0.000	0.000	0.000
128	A	138	CYS	0	-0.067	-0.048	29.136	0.215	0.215	0.000	0.000	0.000	0.000
129	A	139	HIS	0	0.004	0.010	26.469	0.100	0.100	0.000	0.000	0.000	0.000
130	A	140	ARG	1	0.728	0.831	21.281	12.593	12.593	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.815	-0.886	19.641	-13.407	-13.407	0.000	0.000	0.000	0.000
132	A	142	LEU	0	-0.040	-0.032	21.409	-0.405	-0.405	0.000	0.000	0.000	0.000
133	A	143	LYS	1	0.809	0.905	16.743	15.638	15.638	0.000	0.000	0.000	0.000
134	A	144	LEU	0	-0.029	-0.012	21.471	-0.126	-0.126	0.000	0.000	0.000	0.000
135	A	145	GLU	-1	-0.825	-0.928	16.088	-13.744	-13.744	0.000	0.000	0.000	0.000
136	A	146	ASN	0	-0.023	-0.002	16.773	-1.276	-1.276	0.000	0.000	0.000	0.000
137	A	147	THR	0	-0.071	-0.043	18.309	0.488	0.488	0.000	0.000	0.000	0.000
138	A	148	LEU	0	0.011	0.016	14.810	0.123	0.123	0.000	0.000	0.000	0.000
139	A	149	LEU	0	-0.004	0.002	18.478	0.978	0.978	0.000	0.000	0.000	0.000
140	A	150	ASP	-1	-0.763	-0.861	18.688	-12.400	-12.400	0.000	0.000	0.000	0.000
141	A	151	GLY	0	-0.001	-0.001	20.695	0.001	0.001	0.000	0.000	0.000	0.000
142	A	152	SER	0	-0.075	-0.049	21.495	0.461	0.461	0.000	0.000	0.000	0.000
143	A	153	PRO	0	-0.033	-0.025	25.269	-0.080	-0.080	0.000	0.000	0.000	0.000
144	A	154	ALA	0	-0.014	-0.001	27.487	0.109	0.109	0.000	0.000	0.000	0.000
145	A	155	PRO	0	-0.007	-0.004	23.438	0.087	0.087	0.000	0.000	0.000	0.000
146	A	156	ARG	1	0.913	0.946	24.246	10.276	10.276	0.000	0.000	0.000	0.000
147	A	157	LEU	0	-0.009	0.006	23.135	-0.471	-0.471	0.000	0.000	0.000	0.000
148	A	158	LYS	1	0.774	0.878	19.781	12.661	12.661	0.000	0.000	0.000	0.000
149	A	159	ILE	0	0.017	0.008	19.905	-0.508	-0.508	0.000	0.000	0.000	0.000
150	A	160	CYS	0	-0.058	-0.038	14.820	-0.174	-0.174	0.000	0.000	0.000	0.000
151	A	161	ASP	-1	-0.754	-0.871	17.486	-13.840	-13.840	0.000	0.000	0.000	0.000
152	A	162	PHE	0	0.001	0.009	16.639	0.419	0.419	0.000	0.000	0.000	0.000
153	A	163	GLY	0	0.032	0.023	15.512	-1.017	-1.017	0.000	0.000	0.000	0.000
154	A	164	TYR	0	-0.053	-0.067	12.413	0.269	0.269	0.000	0.000	0.000	0.000
155	A	165	SER	-1	-0.911	-0.954	9.854	-25.486	-25.486	0.000	0.000	0.000	0.000
156	A	181	PRO	1	0.889	0.919	23.841	11.267	11.267	0.000	0.000	0.000	0.000
157	A	182	ALA	0	0.083	0.028	26.649	0.045	0.045	0.000	0.000	0.000	0.000
158	A	183	TYR	0	0.040	0.017	24.546	0.145	0.145	0.000	0.000	0.000	0.000
159	A	184	ILE	0	-0.015	0.015	27.033	0.076	0.076	0.000	0.000	0.000	0.000
160	A	185	ALA	0	0.060	0.037	29.461	0.204	0.204	0.000	0.000	0.000	0.000
161	A	186	PRO	0	-0.011	-0.017	33.009	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	187	GLU	-1	-0.725	-0.853	35.088	-8.370	-8.370	0.000	0.000	0.000	0.000
163	A	188	VAL	0	-0.032	-0.010	29.562	0.012	0.012	0.000	0.000	0.000	0.000
164	A	189	LEU	0	-0.046	-0.017	31.315	-0.154	-0.154	0.000	0.000	0.000	0.000
165	A	190	LEU	0	-0.046	-0.021	34.166	0.122	0.122	0.000	0.000	0.000	0.000
166	A	191	ARG	1	0.885	0.946	36.321	7.701	7.701	0.000	0.000	0.000	0.000
167	A	192	GLN	0	0.015	0.018	34.840	-0.139	-0.139	0.000	0.000	0.000	0.000
168	A	193	GLU	-1	-0.936	-0.963	34.421	-8.357	-8.357	0.000	0.000	0.000	0.000
169	A	194	TYR	0	-0.058	-0.050	29.680	0.291	0.291	0.000	0.000	0.000	0.000
170	A	195	ASP	-1	-0.832	-0.912	35.337	-8.366	-8.366	0.000	0.000	0.000	0.000
171	A	196	GLY	0	0.058	0.009	32.005	-0.069	-0.069	0.000	0.000	0.000	0.000
172	A	197	LYS	1	0.877	0.938	31.722	8.305	8.305	0.000	0.000	0.000	0.000
173	A	198	ILE	0	-0.011	-0.006	33.730	-0.076	-0.076	0.000	0.000	0.000	0.000
174	A	199	ALA	0	0.043	0.031	31.369	0.026	0.026	0.000	0.000	0.000	0.000
175	A	200	ASP	-1	-0.740	-0.854	28.562	-10.348	-10.348	0.000	0.000	0.000	0.000
176	A	201	VAL	0	-0.003	0.001	30.522	-0.115	-0.115	0.000	0.000	0.000	0.000
177	A	202	TRP	0	-0.007	-0.007	31.170	0.216	0.216	0.000	0.000	0.000	0.000
178	A	203	SER	0	-0.019	-0.015	27.514	-0.127	-0.127	0.000	0.000	0.000	0.000
179	A	204	CYS	0	-0.047	-0.027	29.005	-0.211	-0.211	0.000	0.000	0.000	0.000
180	A	205	GLY	0	0.026	0.013	30.466	0.028	0.028	0.000	0.000	0.000	0.000
181	A	206	VAL	0	-0.043	-0.019	28.018	0.095	0.095	0.000	0.000	0.000	0.000
182	A	207	THR	0	0.033	0.026	26.336	-0.067	-0.067	0.000	0.000	0.000	0.000
183	A	208	LEU	0	-0.025	0.003	28.433	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	209	TYR	0	-0.010	-0.039	31.855	0.110	0.110	0.000	0.000	0.000	0.000
185	A	210	VAL	0	0.002	0.001	26.618	0.100	0.100	0.000	0.000	0.000	0.000
186	A	211	MET	0	-0.044	0.004	28.297	-0.053	-0.053	0.000	0.000	0.000	0.000
187	A	212	LEU	0	-0.017	0.001	30.111	0.119	0.119	0.000	0.000	0.000	0.000
188	A	213	VAL	0	-0.029	-0.028	32.918	0.189	0.189	0.000	0.000	0.000	0.000
189	A	214	GLY	0	0.057	0.037	29.490	0.096	0.096	0.000	0.000	0.000	0.000
190	A	215	ALA	0	-0.020	0.000	28.847	-0.272	-0.272	0.000	0.000	0.000	0.000
191	A	216	TYR	0	0.030	-0.005	23.022	0.197	0.197	0.000	0.000	0.000	0.000
192	A	217	PRO	0	-0.030	-0.002	29.998	0.140	0.140	0.000	0.000	0.000	0.000
193	A	218	PHE	0	-0.035	-0.040	31.625	0.218	0.218	0.000	0.000	0.000	0.000
194	A	219	GLU	-1	-0.763	-0.882	27.696	-10.448	-10.448	0.000	0.000	0.000	0.000
195	A	220	ASP	-1	-0.869	-0.940	30.198	-8.785	-8.785	0.000	0.000	0.000	0.000
196	A	221	PRO	0	0.019	0.027	32.050	0.199	0.199	0.000	0.000	0.000	0.000
197	A	222	GLU	0	-0.025	-0.032	34.989	0.410	0.410	0.000	0.000	0.000	0.000
198	A	223	GLU	0	-0.111	-0.059	32.951	0.173	0.173	0.000	0.000	0.000	0.000
199	A	224	PRO	0	0.079	0.069	31.235	-0.275	-0.275	0.000	0.000	0.000	0.000
200	A	225	ARG	1	0.899	0.937	26.963	9.652	9.652	0.000	0.000	0.000	0.000
201	A	226	ASP	-1	-0.865	-0.923	29.130	-8.746	-8.746	0.000	0.000	0.000	0.000
202	A	227	TYR	0	0.112	0.036	23.425	0.179	0.179	0.000	0.000	0.000	0.000
203	A	228	ARG	1	0.921	0.970	30.317	8.528	8.528	0.000	0.000	0.000	0.000
204	A	229	LYS	1	0.864	0.928	33.885	8.235	8.235	0.000	0.000	0.000	0.000
205	A	230	THR	0	-0.015	-0.032	29.891	0.178	0.178	0.000	0.000	0.000	0.000
206	A	231	ILE	0	0.030	0.020	30.353	0.113	0.113	0.000	0.000	0.000	0.000
207	A	232	GLN	0	0.002	0.006	33.923	0.191	0.191	0.000	0.000	0.000	0.000
208	A	233	ARG	1	0.779	0.892	36.129	7.890	7.890	0.000	0.000	0.000	0.000
209	A	234	ILE	0	0.046	0.043	30.994	0.130	0.130	0.000	0.000	0.000	0.000
210	A	235	LEU	0	0.002	-0.001	35.603	0.181	0.181	0.000	0.000	0.000	0.000
211	A	236	SER	0	-0.089	-0.057	38.284	0.225	0.225	0.000	0.000	0.000	0.000
212	A	237	VAL	0	0.016	0.007	38.373	0.144	0.144	0.000	0.000	0.000	0.000
213	A	238	LYS	1	0.836	0.926	39.341	7.307	7.307	0.000	0.000	0.000	0.000
214	A	239	TYR	0	0.035	0.033	36.958	-0.174	-0.174	0.000	0.000	0.000	0.000
215	A	240	SER	0	0.032	0.014	38.089	0.207	0.207	0.000	0.000	0.000	0.000
216	A	241	ILE	0	0.008	0.025	38.190	-0.219	-0.219	0.000	0.000	0.000	0.000
217	A	242	PRO	0	-0.028	0.000	36.932	0.176	0.176	0.000	0.000	0.000	0.000
218	A	243	ASP	-1	-0.857	-0.945	40.173	-6.910	-6.910	0.000	0.000	0.000	0.000
219	A	244	ASP	-1	-0.980	-0.979	38.283	-7.539	-7.539	0.000	0.000	0.000	0.000
220	A	245	ILE	0	-0.069	-0.029	36.797	-0.060	-0.060	0.000	0.000	0.000	0.000
221	A	246	ARG	1	0.919	0.968	40.347	6.788	6.788	0.000	0.000	0.000	0.000
222	A	247	ILE	0	0.024	0.003	37.762	-0.129	-0.129	0.000	0.000	0.000	0.000
223	A	248	SER	0	-0.040	-0.049	41.859	0.188	0.188	0.000	0.000	0.000	0.000
224	A	249	PRO	0	0.026	0.013	43.649	-0.104	-0.104	0.000	0.000	0.000	0.000
225	A	250	GLU	-1	-0.888	-0.956	44.641	-6.467	-6.467	0.000	0.000	0.000	0.000
226	A	251	CYS	0	0.002	0.011	38.753	-0.146	-0.146	0.000	0.000	0.000	0.000
227	A	252	CYS	0	-0.019	-0.012	40.717	-0.131	-0.131	0.000	0.000	0.000	0.000
228	A	253	HIS	0	0.010	0.021	42.472	-0.133	-0.133	0.000	0.000	0.000	0.000
229	A	254	LEU	0	0.028	0.021	38.393	-0.033	-0.033	0.000	0.000	0.000	0.000
230	A	255	ILE	0	0.040	0.006	36.806	-0.111	-0.111	0.000	0.000	0.000	0.000
231	A	256	SER	0	-0.101	-0.052	39.077	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	257	ARG	1	0.875	0.932	41.682	6.931	6.931	0.000	0.000	0.000	0.000
233	A	258	ILE	0	0.020	0.020	35.045	-0.028	-0.028	0.000	0.000	0.000	0.000
234	A	259	PHE	0	-0.052	-0.030	33.400	-0.137	-0.137	0.000	0.000	0.000	0.000
235	A	260	VAL	0	0.019	0.015	38.274	0.192	0.192	0.000	0.000	0.000	0.000
236	A	261	ALA	0	0.023	-0.003	39.350	-0.164	-0.164	0.000	0.000	0.000	0.000
237	A	262	ASP	-1	-0.851	-0.927	39.808	-7.029	-7.029	0.000	0.000	0.000	0.000
238	A	263	PRO	0	0.005	-0.012	38.347	0.029	0.029	0.000	0.000	0.000	0.000
239	A	264	ALA	0	-0.002	0.001	40.369	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	265	THR	0	-0.020	-0.007	43.638	0.088	0.088	0.000	0.000	0.000	0.000
241	A	266	ARG	1	0.680	0.824	35.614	8.179	8.179	0.000	0.000	0.000	0.000
242	A	267	ILE	0	-0.071	-0.017	39.301	0.050	0.050	0.000	0.000	0.000	0.000
243	A	268	SER	0	0.019	-0.016	39.059	-0.227	-0.227	0.000	0.000	0.000	0.000
244	A	269	ILE	0	0.044	0.002	33.747	0.099	0.099	0.000	0.000	0.000	0.000
245	A	270	PRO	0	-0.012	-0.018	37.987	0.037	0.037	0.000	0.000	0.000	0.000
246	A	271	GLU	-1	-0.795	-0.866	41.115	-6.827	-6.827	0.000	0.000	0.000	0.000
247	A	272	ILE	0	-0.011	0.008	36.693	0.094	0.094	0.000	0.000	0.000	0.000
248	A	273	LYS	1	0.853	0.922	36.580	8.020	8.020	0.000	0.000	0.000	0.000
249	A	274	THR	0	-0.058	-0.034	40.462	0.132	0.132	0.000	0.000	0.000	0.000
250	A	275	HIS	0	-0.014	-0.004	41.991	0.098	0.098	0.000	0.000	0.000	0.000
251	A	276	SER	0	0.029	0.004	43.583	-0.100	-0.100	0.000	0.000	0.000	0.000
252	A	277	TRP	0	-0.029	-0.042	35.613	-0.024	-0.024	0.000	0.000	0.000	0.000
253	A	278	PHE	0	0.010	0.013	35.563	-0.139	-0.139	0.000	0.000	0.000	0.000
254	A	279	LEU	0	0.045	0.016	40.170	-0.077	-0.077	0.000	0.000	0.000	0.000
255	A	280	LYS	1	0.890	0.949	42.917	6.855	6.855	0.000	0.000	0.000	0.000
256	A	281	ASN	0	-0.044	-0.030	41.107	-0.058	-0.058	0.000	0.000	0.000	0.000
257	A	282	LEU	0	0.027	0.033	37.316	-0.173	-0.173	0.000	0.000	0.000	0.000
258	A	283	PRO	0	-0.042	-0.015	35.134	0.144	0.144	0.000	0.000	0.000	0.000
259	A	284	ALA	0	-0.015	-0.003	37.863	0.041	0.041	0.000	0.000	0.000	0.000
260	A	285	ASP	-2	-1.796	-1.883	34.980	-16.685	-16.685	0.000	0.000	0.000	0.000
261	A	304	GLN	0	0.049	0.018	21.186	0.051	0.051	0.000	0.000	0.000	0.000
262	A	305	SER	0	-0.022	-0.034	25.645	0.216	0.216	0.000	0.000	0.000	0.000
263	A	306	LEU	0	0.034	0.011	26.461	-0.374	-0.374	0.000	0.000	0.000	0.000
264	A	307	ASP	-1	-0.817	-0.885	27.098	-10.670	-10.670	0.000	0.000	0.000	0.000
265	A	308	THR	0	0.008	-0.002	24.379	-0.207	-0.207	0.000	0.000	0.000	0.000
266	A	309	ILE	0	-0.010	0.001	21.976	-0.415	-0.415	0.000	0.000	0.000	0.000
267	A	310	MET	0	-0.001	-0.004	22.705	-0.534	-0.534	0.000	0.000	0.000	0.000
268	A	311	GLN	0	-0.023	-0.008	24.603	-0.166	-0.166	0.000	0.000	0.000	0.000
269	A	312	ILE	0	-0.013	-0.002	19.056	-0.231	-0.231	0.000	0.000	0.000	0.000
270	A	313	ILE	0	0.024	0.001	19.152	-0.651	-0.651	0.000	0.000	0.000	0.000
271	A	314	SER	0	-0.006	0.004	20.523	-0.334	-0.334	0.000	0.000	0.000	0.000
272	A	315	GLU	-1	-0.912	-0.955	21.807	-13.983	-13.983	0.000	0.000	0.000	0.000
273	A	316	ALA	0	0.007	0.012	16.792	-0.414	-0.414	0.000	0.000	0.000	0.000
274	A	317	THR	0	-0.056	-0.041	18.098	-0.569	-0.569	0.000	0.000	0.000	0.000
275	A	318	ILE	0	-0.055	-0.018	20.583	0.354	0.354	0.000	0.000	0.000	0.000
276	A	319	PRO	-1	-0.909	-0.947	17.814	-17.782	-17.782	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:LEU)