FMO DATABASE

FMODB ID: Y15L2

Calculation Name: 6K0C-D-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6K0C

Chain ID: D

ChEMBL ID:

UniProt ID: Q27511

Base Structure: X-ray

Registration Date: 2025-10-04

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	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1954602.885432
FMO2-HF: Nuclear repulsion	1884290.582187
FMO2-HF: Total energy	-70312.303245
FMO2-MP2: Total energy	-70520.866994

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:29:MET)

Summations of interaction energy for fragment #1(A:29: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.
-6.061	5.6280000000001	32.657	-17.133	-27.214	-0.187

Interaction energy analysis for fragmet #1(A:29:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.750 / q_NPA : 0.891

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	31	LYS	1	0.868	0.923	2.277	26.791	28.611	3.742	-2.285	-3.277	-0.028
4	A	32	GLU	-1	-0.815	-0.893	3.481	-24.522	-24.015	0.004	-0.080	-0.431	0.000
5	A	33	SER	0	-0.014	0.003	5.282	0.751	0.773	-0.001	0.000	-0.021	0.000
6	A	34	TYR	0	0.060	0.007	3.958	3.126	3.263	-0.001	-0.009	-0.126	0.000
36	A	64	ASN	0	-0.076	-0.071	2.471	-6.203	-5.476	2.440	-0.900	-2.268	-0.010
37	A	65	ASP	-1	-0.840	-0.920	2.784	-60.188	-58.938	0.868	-0.763	-1.355	-0.013
38	A	66	VAL	0	0.040	0.023	4.792	1.406	1.513	-0.001	-0.003	-0.103	0.000
39	A	67	PHE	0	-0.021	-0.025	2.166	1.459	2.337	1.209	-0.397	-1.690	0.001
40	A	68	GLU	-1	-0.803	-0.917	1.996	-131.033	-123.442	13.340	-10.615	-10.317	-0.137
41	A	69	ARG	1	0.970	0.994	4.408	29.417	29.459	0.024	0.138	-0.204	0.000
43	A	71	ALA	0	-0.029	-0.022	5.516	2.260	2.330	-0.001	-0.007	-0.062	0.000
116	A	144	PHE	0	0.034	0.006	5.116	-0.457	-0.298	-0.001	-0.018	-0.140	0.000
117	A	145	LEU	0	0.055	0.026	6.226	-1.019	-0.908	-0.001	-0.003	-0.107	0.000
120	A	148	ARG	1	0.877	0.940	2.142	48.455	46.723	11.036	-2.191	-7.113	0.000
7	A	35	SER	0	0.031	-0.003	10.065	1.274	1.274	0.000	0.000	0.000	0.000
8	A	36	VAL	0	-0.010	-0.003	13.088	0.840	0.840	0.000	0.000	0.000	0.000
9	A	37	TYR	0	-0.019	-0.019	11.707	0.441	0.441	0.000	0.000	0.000	0.000
10	A	38	ILE	0	0.066	0.032	10.324	0.661	0.661	0.000	0.000	0.000	0.000
11	A	39	TYR	0	-0.007	-0.003	14.598	0.745	0.745	0.000	0.000	0.000	0.000
12	A	40	ARG	1	0.926	0.968	17.671	14.206	14.206	0.000	0.000	0.000	0.000
13	A	41	VAL	0	0.065	0.042	15.798	0.498	0.498	0.000	0.000	0.000	0.000
14	A	42	LEU	0	-0.011	0.005	18.664	0.355	0.355	0.000	0.000	0.000	0.000
15	A	43	LYS	1	0.921	0.946	20.472	11.280	11.280	0.000	0.000	0.000	0.000
16	A	44	GLN	0	-0.039	-0.008	20.988	0.134	0.134	0.000	0.000	0.000	0.000
17	A	45	VAL	0	0.004	0.003	21.047	0.379	0.379	0.000	0.000	0.000	0.000
18	A	46	HIS	0	-0.019	-0.003	23.527	0.505	0.505	0.000	0.000	0.000	0.000
19	A	47	PRO	0	-0.021	-0.009	25.549	-0.141	-0.141	0.000	0.000	0.000	0.000
20	A	48	ASP	-1	-0.877	-0.930	27.126	-9.841	-9.841	0.000	0.000	0.000	0.000
21	A	49	THR	0	-0.043	-0.006	24.209	0.090	0.090	0.000	0.000	0.000	0.000
22	A	50	GLY	0	0.002	0.008	24.074	-0.316	-0.316	0.000	0.000	0.000	0.000
23	A	51	VAL	0	0.039	0.008	18.010	-0.140	-0.140	0.000	0.000	0.000	0.000
24	A	52	SER	0	-0.060	-0.039	20.934	0.024	0.024	0.000	0.000	0.000	0.000
25	A	53	SER	0	0.049	0.000	17.619	-0.410	-0.410	0.000	0.000	0.000	0.000
26	A	54	LYS	1	0.981	1.007	16.178	13.451	13.451	0.000	0.000	0.000	0.000
27	A	55	ALA	0	0.054	0.034	15.931	-1.111	-1.111	0.000	0.000	0.000	0.000
28	A	56	MET	0	0.025	0.034	13.751	-1.306	-1.306	0.000	0.000	0.000	0.000
29	A	57	SER	0	-0.013	-0.009	12.055	-1.716	-1.716	0.000	0.000	0.000	0.000
30	A	58	ILE	0	0.043	0.030	11.053	-2.646	-2.646	0.000	0.000	0.000	0.000
31	A	59	MET	0	0.038	0.033	10.838	-1.933	-1.933	0.000	0.000	0.000	0.000
32	A	60	ASN	0	-0.022	-0.041	8.148	-1.772	-1.772	0.000	0.000	0.000	0.000
33	A	61	SER	0	0.019	0.026	6.615	-2.386	-2.386	0.000	0.000	0.000	0.000
34	A	62	PHE	0	0.075	0.051	6.277	-3.830	-3.830	0.000	0.000	0.000	0.000
35	A	63	VAL	0	0.017	0.005	5.861	-0.992	-0.992	0.000	0.000	0.000	0.000
42	A	70	ILE	0	-0.002	0.004	7.489	3.112	3.112	0.000	0.000	0.000	0.000
44	A	72	ALA	0	0.033	0.030	7.201	2.168	2.168	0.000	0.000	0.000	0.000
45	A	73	GLU	-1	-0.751	-0.847	8.864	-18.268	-18.268	0.000	0.000	0.000	0.000
46	A	74	ALA	0	-0.017	-0.015	10.811	1.783	1.783	0.000	0.000	0.000	0.000
47	A	75	SER	0	-0.029	-0.036	10.051	1.251	1.251	0.000	0.000	0.000	0.000
48	A	76	ARG	1	0.810	0.883	12.679	19.427	19.427	0.000	0.000	0.000	0.000
49	A	77	LEU	0	-0.012	-0.008	14.981	1.275	1.275	0.000	0.000	0.000	0.000
50	A	78	ALA	0	-0.015	-0.010	15.465	0.971	0.971	0.000	0.000	0.000	0.000
51	A	79	HIS	0	-0.025	-0.008	14.713	1.590	1.590	0.000	0.000	0.000	0.000
52	A	80	TYR	0	-0.004	0.018	19.087	0.433	0.433	0.000	0.000	0.000	0.000
53	A	81	ASN	0	-0.080	-0.037	20.353	1.155	1.155	0.000	0.000	0.000	0.000
54	A	82	LYS	1	0.967	0.974	22.433	9.718	9.718	0.000	0.000	0.000	0.000
55	A	83	ARG	1	0.953	0.974	22.185	11.738	11.738	0.000	0.000	0.000	0.000
56	A	84	SER	0	0.045	0.022	17.706	-0.137	-0.137	0.000	0.000	0.000	0.000
57	A	85	THR	0	-0.036	-0.014	17.170	-0.513	-0.513	0.000	0.000	0.000	0.000
58	A	86	ILE	0	0.033	0.019	11.860	-0.054	-0.054	0.000	0.000	0.000	0.000
59	A	87	SER	0	-0.098	-0.091	15.871	0.439	0.439	0.000	0.000	0.000	0.000
60	A	88	SER	0	0.035	0.002	16.484	-0.543	-0.543	0.000	0.000	0.000	0.000
61	A	89	ARG	1	0.974	0.999	17.587	12.144	12.144	0.000	0.000	0.000	0.000
62	A	90	GLU	-1	-0.749	-0.839	15.613	-14.145	-14.145	0.000	0.000	0.000	0.000
63	A	91	ILE	0	-0.020	-0.007	11.268	-0.568	-0.568	0.000	0.000	0.000	0.000
64	A	92	GLN	0	0.042	0.032	14.361	-0.402	-0.402	0.000	0.000	0.000	0.000
65	A	93	THR	0	-0.039	-0.030	17.320	0.348	0.348	0.000	0.000	0.000	0.000
66	A	94	ALA	0	0.035	0.016	12.621	-0.078	-0.078	0.000	0.000	0.000	0.000
67	A	95	VAL	0	-0.007	-0.016	13.233	-0.549	-0.549	0.000	0.000	0.000	0.000
68	A	96	ARG	1	0.920	0.956	14.829	12.698	12.698	0.000	0.000	0.000	0.000
69	A	97	LEU	0	-0.003	0.014	16.114	0.622	0.622	0.000	0.000	0.000	0.000
70	A	98	ILE	0	-0.073	-0.021	10.614	-0.664	-0.664	0.000	0.000	0.000	0.000
71	A	99	LEU	0	-0.040	-0.015	12.683	-0.519	-0.519	0.000	0.000	0.000	0.000
72	A	100	PRO	0	0.048	0.024	16.066	0.675	0.675	0.000	0.000	0.000	0.000
73	A	101	GLY	0	0.039	0.018	19.671	0.071	0.071	0.000	0.000	0.000	0.000
74	A	102	GLU	-1	-0.831	-0.913	22.408	-11.029	-11.029	0.000	0.000	0.000	0.000
75	A	103	LEU	0	0.024	0.009	16.691	-0.186	-0.186	0.000	0.000	0.000	0.000
76	A	104	ALA	0	-0.016	-0.008	18.008	-0.286	-0.286	0.000	0.000	0.000	0.000
77	A	105	LYS	1	0.829	0.903	19.046	11.311	11.311	0.000	0.000	0.000	0.000
78	A	106	HIS	1	0.863	0.924	20.850	12.143	12.143	0.000	0.000	0.000	0.000
79	A	107	ALA	0	0.052	0.032	15.764	0.092	0.092	0.000	0.000	0.000	0.000
80	A	108	VAL	0	-0.028	-0.018	17.787	0.053	0.053	0.000	0.000	0.000	0.000
81	A	109	SER	0	-0.016	0.013	19.686	0.343	0.343	0.000	0.000	0.000	0.000
82	A	110	GLU	-1	-0.765	-0.875	18.393	-11.935	-11.935	0.000	0.000	0.000	0.000
83	A	111	GLY	0	0.002	-0.006	17.363	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	112	THR	0	-0.058	-0.042	18.024	0.308	0.308	0.000	0.000	0.000	0.000
85	A	113	LYS	1	0.857	0.944	21.455	11.894	11.894	0.000	0.000	0.000	0.000
86	A	114	ALA	0	0.036	0.020	18.361	0.291	0.291	0.000	0.000	0.000	0.000
87	A	115	VAL	0	-0.046	-0.039	18.209	0.111	0.111	0.000	0.000	0.000	0.000
88	A	116	THR	0	0.013	0.013	20.704	0.351	0.351	0.000	0.000	0.000	0.000
89	A	117	LYS	1	0.857	0.928	23.028	10.835	10.835	0.000	0.000	0.000	0.000
90	A	118	TYR	-1	-0.886	-1.002	18.708	-12.770	-12.770	0.000	0.000	0.000	0.000
91	A	119	THR	0	-0.052	-0.065	22.627	0.157	0.157	0.000	0.000	0.000	0.000
92	A	120	SER	0	0.002	0.011	25.386	0.399	0.399	0.000	0.000	0.000	0.000
93	A	121	SER	0	-0.062	-0.023	27.036	0.327	0.327	0.000	0.000	0.000	0.000
94	A	122	LYS	0	-0.004	0.059	21.202	-0.173	-0.173	0.000	0.000	0.000	0.000
95	A	123	SER	0	0.041	0.028	27.452	0.028	0.028	0.000	0.000	0.000	0.000
96	A	124	LYS	1	0.969	0.978	28.587	8.657	8.657	0.000	0.000	0.000	0.000
97	A	125	VAL	0	-0.014	0.002	27.623	-0.295	-0.295	0.000	0.000	0.000	0.000
98	A	126	VAL	0	0.041	0.005	24.571	-0.033	-0.033	0.000	0.000	0.000	0.000
99	A	127	SER	0	-0.008	0.009	20.319	-0.148	-0.148	0.000	0.000	0.000	0.000
100	A	128	ARG	1	0.911	0.947	15.761	14.228	14.228	0.000	0.000	0.000	0.000
101	A	129	SER	0	-0.033	-0.042	15.398	0.005	0.005	0.000	0.000	0.000	0.000
102	A	130	ALA	0	0.041	0.031	18.098	0.126	0.126	0.000	0.000	0.000	0.000
103	A	131	ARG	0	-0.058	-0.041	21.714	0.621	0.621	0.000	0.000	0.000	0.000
104	A	132	ALA	0	0.014	-0.002	18.626	0.262	0.262	0.000	0.000	0.000	0.000
105	A	133	GLY	0	-0.017	0.005	20.588	0.092	0.092	0.000	0.000	0.000	0.000
106	A	134	LEU	0	-0.055	-0.011	15.263	-0.108	-0.108	0.000	0.000	0.000	0.000
107	A	135	GLN	0	0.005	-0.020	16.743	0.222	0.222	0.000	0.000	0.000	0.000
108	A	136	PHE	0	-0.005	-0.010	9.448	-0.528	-0.528	0.000	0.000	0.000	0.000
109	A	137	PRO	0	-0.030	0.017	10.055	0.753	0.753	0.000	0.000	0.000	0.000
110	A	138	VAL	0	0.068	0.033	11.382	-1.088	-1.088	0.000	0.000	0.000	0.000
111	A	139	GLY	0	-0.009	-0.009	12.647	-0.367	-0.367	0.000	0.000	0.000	0.000
112	A	140	ARG	1	0.842	0.922	8.805	22.054	22.054	0.000	0.000	0.000	0.000
113	A	141	ILE	0	0.058	0.036	7.385	-0.907	-0.907	0.000	0.000	0.000	0.000
114	A	142	HIS	0	0.011	-0.006	8.794	-0.237	-0.237	0.000	0.000	0.000	0.000
115	A	143	ARG	1	0.872	0.952	9.117	21.773	21.773	0.000	0.000	0.000	0.000
118	A	146	LYS	1	0.840	0.938	8.232	16.354	16.354	0.000	0.000	0.000	0.000
119	A	147	GLN	0	0.000	0.000	7.142	-0.587	-0.587	0.000	0.000	0.000	0.000
121	A	149	THR	0	-0.048	-0.019	5.835	-0.903	-0.903	0.000	0.000	0.000	0.000
122	A	150	THR	0	0.026	0.004	9.103	0.657	0.657	0.000	0.000	0.000	0.000
123	A	151	SER	0	0.009	0.015	11.523	0.910	0.910	0.000	0.000	0.000	0.000
124	A	152	SER	0	0.026	0.020	14.625	-0.144	-0.144	0.000	0.000	0.000	0.000
125	A	153	GLY	0	0.038	0.032	16.666	0.781	0.781	0.000	0.000	0.000	0.000
126	A	154	ARG	1	0.893	0.937	16.418	12.025	12.025	0.000	0.000	0.000	0.000
127	A	155	VAL	0	0.084	0.056	11.790	0.117	0.117	0.000	0.000	0.000	0.000
128	A	156	GLY	0	-0.001	-0.005	15.086	0.403	0.403	0.000	0.000	0.000	0.000
129	A	157	ALA	0	0.003	-0.009	15.752	-0.697	-0.697	0.000	0.000	0.000	0.000
130	A	158	THR	0	0.063	0.021	15.980	-0.705	-0.705	0.000	0.000	0.000	0.000
131	A	159	ALA	0	0.050	0.038	13.402	-0.131	-0.131	0.000	0.000	0.000	0.000
132	A	160	ALA	0	-0.001	0.005	11.497	-0.932	-0.932	0.000	0.000	0.000	0.000
133	A	161	VAL	0	-0.014	0.000	12.315	-0.619	-0.619	0.000	0.000	0.000	0.000
134	A	162	TYR	0	0.045	0.005	14.417	-0.299	-0.299	0.000	0.000	0.000	0.000
135	A	163	SER	0	0.004	-0.015	9.017	-0.644	-0.644	0.000	0.000	0.000	0.000
136	A	164	ALA	0	-0.047	-0.026	10.558	-0.829	-0.829	0.000	0.000	0.000	0.000
137	A	165	ALA	0	0.036	0.018	11.802	-0.173	-0.173	0.000	0.000	0.000	0.000
138	A	166	ILE	0	-0.008	0.012	10.972	0.193	0.193	0.000	0.000	0.000	0.000
139	A	167	LEU	0	-0.004	-0.002	6.752	-0.302	-0.302	0.000	0.000	0.000	0.000
140	A	168	GLU	-1	-0.794	-0.875	10.719	-14.866	-14.866	0.000	0.000	0.000	0.000
141	A	169	TYR	0	-0.035	-0.044	13.888	0.181	0.181	0.000	0.000	0.000	0.000
142	A	170	LEU	0	0.030	0.011	11.494	0.187	0.187	0.000	0.000	0.000	0.000
143	A	171	THR	0	-0.062	-0.053	11.905	-0.421	-0.421	0.000	0.000	0.000	0.000
144	A	172	ALA	0	-0.010	-0.014	14.321	0.438	0.438	0.000	0.000	0.000	0.000
145	A	173	GLU	-1	-0.778	-0.863	17.793	-12.837	-12.837	0.000	0.000	0.000	0.000
146	A	174	VAL	0	-0.003	-0.004	14.978	0.355	0.355	0.000	0.000	0.000	0.000
147	A	175	LEU	0	-0.048	-0.044	16.368	0.304	0.304	0.000	0.000	0.000	0.000
148	A	176	GLU	-1	-0.901	-0.939	19.249	-11.074	-11.074	0.000	0.000	0.000	0.000
149	A	177	LEU	0	0.074	0.041	20.666	0.447	0.447	0.000	0.000	0.000	0.000
150	A	178	ALA	0	-0.036	-0.022	20.332	0.295	0.295	0.000	0.000	0.000	0.000
151	A	179	GLY	0	0.002	-0.014	22.329	0.268	0.268	0.000	0.000	0.000	0.000
152	A	180	ASN	0	-0.019	0.003	24.626	0.684	0.684	0.000	0.000	0.000	0.000
153	A	181	ALA	0	0.067	0.036	24.993	0.324	0.324	0.000	0.000	0.000	0.000
154	A	182	SER	0	-0.050	-0.046	25.336	0.161	0.161	0.000	0.000	0.000	0.000
155	A	183	LYS	1	0.975	0.998	27.326	9.589	9.589	0.000	0.000	0.000	0.000
156	A	184	ASP	-1	-0.873	-0.925	29.988	-9.514	-9.514	0.000	0.000	0.000	0.000
157	A	185	LEU	0	-0.072	-0.046	28.949	0.295	0.295	0.000	0.000	0.000	0.000
158	A	186	LYS	1	0.835	0.918	31.597	9.098	9.098	0.000	0.000	0.000	0.000
159	A	187	VAL	0	-0.012	0.006	28.742	0.097	0.097	0.000	0.000	0.000	0.000
160	A	188	LYS	1	0.910	0.949	28.994	9.265	9.265	0.000	0.000	0.000	0.000
161	A	189	ARG	1	0.898	0.934	22.763	12.258	12.258	0.000	0.000	0.000	0.000
162	A	190	ILE	0	0.095	0.067	19.927	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	191	THR	0	-0.025	-0.041	21.608	-0.525	-0.525	0.000	0.000	0.000	0.000
164	A	192	PRO	0	0.024	-0.013	18.471	-0.127	-0.127	0.000	0.000	0.000	0.000
165	A	193	ARG	1	0.985	1.011	19.725	12.018	12.018	0.000	0.000	0.000	0.000
166	A	194	HIS	0	0.066	0.059	22.495	-0.292	-0.292	0.000	0.000	0.000	0.000
167	A	195	LEU	0	0.041	0.022	15.709	0.033	0.033	0.000	0.000	0.000	0.000
168	A	196	HIS	0	-0.020	-0.007	19.190	-0.474	-0.474	0.000	0.000	0.000	0.000
169	A	197	LEU	0	-0.037	-0.034	20.285	0.110	0.110	0.000	0.000	0.000	0.000
170	A	198	ALA	0	0.010	0.015	20.141	0.260	0.260	0.000	0.000	0.000	0.000
171	A	199	ILE	0	-0.007	-0.009	15.196	0.013	0.013	0.000	0.000	0.000	0.000
172	A	200	ARG	1	0.891	0.943	19.370	14.864	14.864	0.000	0.000	0.000	0.000
173	A	201	GLY	0	-0.005	0.016	22.278	0.462	0.462	0.000	0.000	0.000	0.000
174	A	202	ASP	-1	-0.831	-0.908	21.129	-13.466	-13.466	0.000	0.000	0.000	0.000
175	A	203	GLU	-1	-0.893	-0.943	21.437	-12.548	-12.548	0.000	0.000	0.000	0.000
176	A	204	GLU	-1	-0.777	-0.865	19.954	-13.820	-13.820	0.000	0.000	0.000	0.000
177	A	205	LEU	0	-0.016	-0.027	16.077	-1.325	-1.325	0.000	0.000	0.000	0.000
178	A	206	ASP	-1	-0.829	-0.904	16.520	-17.317	-17.317	0.000	0.000	0.000	0.000
179	A	207	THR	0	-0.003	-0.007	17.539	-0.903	-0.903	0.000	0.000	0.000	0.000
180	A	208	LEU	0	-0.048	-0.020	12.229	-1.040	-1.040	0.000	0.000	0.000	0.000
181	A	209	ILE	0	-0.077	-0.043	12.030	-2.113	-2.113	0.000	0.000	0.000	0.000
182	A	210	LYS	1	0.848	0.902	12.985	15.766	15.766	0.000	0.000	0.000	0.000
183	A	211	ALA	0	-0.043	-0.005	14.083	-0.135	-0.135	0.000	0.000	0.000	0.000
184	A	212	THR	-1	-0.988	-0.983	8.365	-34.573	-34.573	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:MET)