FMO DATABASE

FMODB ID: J41Q9

Calculation Name: 1YRE-A-Xray547

Preferred Name:

Target Type:

Ligand Name: coenzyme a

Ligand 3-letter code: COA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1YRE

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HYX1

Base Structure: X-ray

Registration Date: 2025-10-03

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	183
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2008612.856466
FMO2-HF: Nuclear repulsion	1937011.80766
FMO2-HF: Total energy	-71601.048806
FMO2-MP2: Total energy	-71811.476869

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.
-19.859	-17.702	0.052	-0.873	-1.337	-0.003

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 : 0.858 / q_NPA : 0.920

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	ILE	0	-0.001	0.007	3.445	-2.776	-1.325	0.026	-0.659	-0.818	-0.001
59	A	69	LEU	0	-0.044	-0.023	3.110	-6.334	-5.719	0.027	-0.205	-0.438	-0.002
117	A	127	LEU	0	-0.066	-0.040	4.380	-2.079	-1.988	-0.001	-0.009	-0.081	0.000
4	A	14	THR	0	0.019	0.019	6.206	2.986	2.986	0.000	0.000	0.000	0.000
5	A	15	LEU	0	-0.022	-0.004	9.557	-0.048	-0.048	0.000	0.000	0.000	0.000
6	A	16	GLN	0	0.020	-0.003	12.245	1.177	1.177	0.000	0.000	0.000	0.000
7	A	17	ARG	1	0.937	0.958	15.799	14.258	14.258	0.000	0.000	0.000	0.000
8	A	18	GLY	0	0.020	0.019	19.256	0.592	0.592	0.000	0.000	0.000	0.000
9	A	19	ALA	0	0.026	0.009	20.926	-0.382	-0.382	0.000	0.000	0.000	0.000
10	A	20	LEU	0	-0.021	0.009	18.381	0.027	0.027	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.854	0.901	15.830	16.172	16.172	0.000	0.000	0.000	0.000
12	A	22	LEU	0	-0.014	0.008	13.100	0.735	0.735	0.000	0.000	0.000	0.000
13	A	23	GLU	-1	-0.767	-0.877	11.629	-21.059	-21.059	0.000	0.000	0.000	0.000
14	A	24	PRO	0	-0.012	-0.016	7.820	0.569	0.569	0.000	0.000	0.000	0.000
15	A	25	LEU	0	-0.033	0.007	10.025	1.899	1.899	0.000	0.000	0.000	0.000
16	A	26	VAL	0	0.020	-0.006	11.590	-1.448	-1.448	0.000	0.000	0.000	0.000
17	A	27	GLU	-1	-0.852	-0.956	14.096	-15.838	-15.838	0.000	0.000	0.000	0.000
18	A	28	ALA	0	-0.018	-0.010	17.234	0.823	0.823	0.000	0.000	0.000	0.000
19	A	29	ASP	-1	-0.750	-0.860	15.644	-18.468	-18.468	0.000	0.000	0.000	0.000
20	A	30	ILE	0	-0.053	-0.016	17.199	0.630	0.630	0.000	0.000	0.000	0.000
21	A	31	PRO	0	-0.009	-0.010	20.497	0.511	0.511	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.849	-0.921	22.799	-12.764	-12.764	0.000	0.000	0.000	0.000
23	A	33	LEU	0	-0.010	-0.008	18.251	0.314	0.314	0.000	0.000	0.000	0.000
24	A	34	VAL	0	-0.014	-0.014	22.782	0.341	0.341	0.000	0.000	0.000	0.000
25	A	35	SER	0	-0.018	0.000	25.198	0.556	0.556	0.000	0.000	0.000	0.000
26	A	36	LEU	0	0.005	0.001	24.094	0.318	0.318	0.000	0.000	0.000	0.000
27	A	37	ALA	0	-0.017	-0.008	24.802	0.206	0.206	0.000	0.000	0.000	0.000
28	A	38	GLU	-1	-0.978	-0.983	26.845	-9.272	-9.272	0.000	0.000	0.000	0.000
29	A	39	ALA	0	0.060	0.027	30.319	0.216	0.216	0.000	0.000	0.000	0.000
30	A	40	ASN	0	-0.045	-0.036	27.713	0.255	0.255	0.000	0.000	0.000	0.000
31	A	41	ARG	1	0.954	0.982	29.699	9.095	9.095	0.000	0.000	0.000	0.000
32	A	42	GLU	-1	-0.931	-0.966	30.901	-8.788	-8.788	0.000	0.000	0.000	0.000
33	A	43	ALA	0	-0.028	-0.009	29.128	0.028	0.028	0.000	0.000	0.000	0.000
34	A	44	LEU	0	-0.028	-0.012	24.514	-0.334	-0.334	0.000	0.000	0.000	0.000
35	A	45	GLN	0	0.000	0.000	27.544	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	46	TYR	0	-0.008	-0.017	27.497	0.039	0.039	0.000	0.000	0.000	0.000
37	A	47	MET	0	-0.066	-0.034	20.795	-0.300	-0.300	0.000	0.000	0.000	0.000
38	A	48	ASP	-1	-0.820	-0.899	25.076	-11.643	-11.643	0.000	0.000	0.000	0.000
39	A	49	GLY	0	0.035	0.005	23.113	-0.628	-0.628	0.000	0.000	0.000	0.000
40	A	50	PRO	0	-0.034	-0.014	21.701	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	51	THR	0	0.029	0.021	23.124	-0.205	-0.205	0.000	0.000	0.000	0.000
42	A	52	ARG	1	0.842	0.923	24.570	12.449	12.449	0.000	0.000	0.000	0.000
43	A	53	PRO	0	0.056	0.013	22.407	-0.616	-0.616	0.000	0.000	0.000	0.000
44	A	54	ASP	-1	-0.843	-0.923	20.668	-13.820	-13.820	0.000	0.000	0.000	0.000
45	A	55	TRP	0	0.057	0.032	18.172	-1.197	-1.197	0.000	0.000	0.000	0.000
46	A	56	TYR	0	0.010	-0.011	16.851	-1.353	-1.353	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.907	0.961	15.748	13.760	13.760	0.000	0.000	0.000	0.000
48	A	58	GLN	0	-0.029	-0.019	15.719	-0.311	-0.311	0.000	0.000	0.000	0.000
49	A	59	SER	0	-0.038	-0.031	12.687	-1.483	-1.483	0.000	0.000	0.000	0.000
50	A	60	LEU	0	0.003	-0.003	11.235	-2.620	-2.620	0.000	0.000	0.000	0.000
51	A	61	ALA	0	-0.055	-0.026	11.729	-1.104	-1.104	0.000	0.000	0.000	0.000
52	A	62	GLU	-1	-0.838	-0.924	10.510	-23.281	-23.281	0.000	0.000	0.000	0.000
53	A	63	GLN	0	-0.050	-0.017	6.603	-5.449	-5.449	0.000	0.000	0.000	0.000
54	A	64	ARG	1	0.877	0.938	7.024	18.224	18.224	0.000	0.000	0.000	0.000
55	A	65	GLU	-1	-0.925	-0.947	9.164	-23.082	-23.082	0.000	0.000	0.000	0.000
56	A	66	GLY	0	-0.041	-0.016	5.471	-0.349	-0.349	0.000	0.000	0.000	0.000
57	A	67	ARG	1	0.921	0.956	5.899	20.304	20.304	0.000	0.000	0.000	0.000
58	A	68	ALA	0	-0.006	-0.006	7.552	1.929	1.929	0.000	0.000	0.000	0.000
60	A	70	PRO	0	0.005	0.010	7.078	2.792	2.792	0.000	0.000	0.000	0.000
61	A	71	LEU	0	-0.017	-0.010	9.347	-1.385	-1.385	0.000	0.000	0.000	0.000
62	A	72	ALA	0	0.039	0.028	12.442	1.943	1.943	0.000	0.000	0.000	0.000
63	A	73	VAL	0	-0.021	-0.014	15.584	-0.699	-0.699	0.000	0.000	0.000	0.000
64	A	74	ARG	1	0.854	0.905	16.554	18.400	18.400	0.000	0.000	0.000	0.000
65	A	75	LEU	0	0.003	0.002	19.969	-0.402	-0.402	0.000	0.000	0.000	0.000
66	A	76	GLY	0	0.005	0.002	22.835	0.628	0.628	0.000	0.000	0.000	0.000
67	A	77	VAL	0	-0.014	-0.015	22.443	-0.654	-0.654	0.000	0.000	0.000	0.000
68	A	78	GLN	0	-0.033	-0.002	23.315	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.006	0.008	19.045	-0.689	-0.689	0.000	0.000	0.000	0.000
70	A	80	VAL	0	0.006	-0.008	21.753	0.656	0.656	0.000	0.000	0.000	0.000
71	A	81	GLY	0	0.039	0.014	21.058	0.444	0.444	0.000	0.000	0.000	0.000
72	A	82	THR	0	-0.060	-0.025	15.647	-0.830	-0.830	0.000	0.000	0.000	0.000
73	A	83	THR	0	0.026	-0.016	13.584	1.317	1.317	0.000	0.000	0.000	0.000
74	A	84	ARG	1	0.904	0.970	11.281	19.863	19.863	0.000	0.000	0.000	0.000
75	A	85	PHE	0	0.029	0.026	7.827	1.076	1.076	0.000	0.000	0.000	0.000
76	A	86	ALA	0	0.030	0.004	9.148	-2.026	-2.026	0.000	0.000	0.000	0.000
77	A	87	GLU	-1	-0.902	-0.949	10.550	-20.973	-20.973	0.000	0.000	0.000	0.000
78	A	88	PHE	0	-0.032	-0.004	5.867	-0.789	-0.789	0.000	0.000	0.000	0.000
79	A	89	LEU	0	0.017	0.010	10.050	1.303	1.303	0.000	0.000	0.000	0.000
80	A	90	PRO	0	0.006	-0.028	9.082	0.420	0.420	0.000	0.000	0.000	0.000
81	A	91	ALA	0	-0.022	-0.010	10.901	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.045	0.013	13.689	1.329	1.329	0.000	0.000	0.000	0.000
83	A	93	PRO	0	0.022	0.028	10.134	0.738	0.738	0.000	0.000	0.000	0.000
84	A	94	ALA	0	0.038	-0.013	11.989	1.247	1.247	0.000	0.000	0.000	0.000
85	A	95	CYS	0	-0.031	-0.006	9.728	-2.425	-2.425	0.000	0.000	0.000	0.000
86	A	96	GLU	-1	-0.791	-0.860	11.766	-15.356	-15.356	0.000	0.000	0.000	0.000
87	A	97	ILE	0	-0.028	-0.015	12.300	-1.888	-1.888	0.000	0.000	0.000	0.000
88	A	98	GLY	0	0.060	0.008	14.180	1.682	1.682	0.000	0.000	0.000	0.000
89	A	99	TRP	0	-0.060	-0.037	13.975	-0.963	-0.963	0.000	0.000	0.000	0.000
90	A	100	THR	0	-0.045	-0.023	17.093	0.046	0.046	0.000	0.000	0.000	0.000
91	A	101	TRP	0	-0.031	-0.012	18.739	0.870	0.870	0.000	0.000	0.000	0.000
92	A	102	LEU	0	0.004	-0.009	20.628	-0.584	-0.584	0.000	0.000	0.000	0.000
93	A	103	ASP	-1	-0.735	-0.867	23.543	-10.737	-10.737	0.000	0.000	0.000	0.000
94	A	104	GLN	0	-0.020	-0.021	26.772	0.122	0.122	0.000	0.000	0.000	0.000
95	A	105	ALA	0	0.040	0.033	29.868	0.198	0.198	0.000	0.000	0.000	0.000
96	A	106	GLN	0	-0.013	-0.009	25.412	-0.127	-0.127	0.000	0.000	0.000	0.000
97	A	107	HIS	0	-0.108	-0.045	26.639	0.023	0.023	0.000	0.000	0.000	0.000
98	A	108	GLY	0	-0.025	-0.017	28.449	0.394	0.394	0.000	0.000	0.000	0.000
99	A	109	SER	0	-0.013	-0.020	27.135	-0.063	-0.063	0.000	0.000	0.000	0.000
100	A	110	GLY	0	0.013	0.009	26.611	0.012	0.012	0.000	0.000	0.000	0.000
101	A	111	LEU	0	0.031	0.029	21.404	-0.553	-0.553	0.000	0.000	0.000	0.000
102	A	112	ASN	0	0.073	0.022	21.073	-1.256	-1.256	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.884	0.945	20.639	11.344	11.344	0.000	0.000	0.000	0.000
104	A	114	MET	0	0.036	0.040	19.828	-0.762	-0.762	0.000	0.000	0.000	0.000
105	A	115	ILE	0	0.001	0.000	16.127	-0.862	-0.862	0.000	0.000	0.000	0.000
106	A	116	LYS	1	0.899	0.944	15.918	15.377	15.377	0.000	0.000	0.000	0.000
107	A	117	TYR	0	-0.016	-0.029	16.375	-1.170	-1.170	0.000	0.000	0.000	0.000
108	A	118	LEU	0	-0.029	-0.015	14.344	-0.680	-0.680	0.000	0.000	0.000	0.000
109	A	119	MET	0	-0.041	-0.006	11.482	-0.808	-0.808	0.000	0.000	0.000	0.000
110	A	120	LEU	0	0.024	0.013	11.722	-1.827	-1.827	0.000	0.000	0.000	0.000
111	A	121	LYS	1	0.909	0.959	13.697	16.980	16.980	0.000	0.000	0.000	0.000
112	A	122	HIS	0	0.013	0.008	5.321	3.942	3.942	0.000	0.000	0.000	0.000
113	A	123	ALA	0	0.027	0.010	9.394	-2.373	-2.373	0.000	0.000	0.000	0.000
114	A	124	PHE	0	0.039	0.021	10.419	-0.711	-0.711	0.000	0.000	0.000	0.000
115	A	125	ASP	-1	-0.844	-0.883	13.317	-18.052	-18.052	0.000	0.000	0.000	0.000
116	A	126	ASN	0	-0.062	-0.037	8.530	1.608	1.608	0.000	0.000	0.000	0.000
118	A	128	ARG	1	0.846	0.910	8.212	21.842	21.842	0.000	0.000	0.000	0.000
119	A	129	MET	0	-0.056	0.008	7.666	1.377	1.377	0.000	0.000	0.000	0.000
120	A	130	VAL	0	0.041	0.020	12.187	1.295	1.295	0.000	0.000	0.000	0.000
121	A	131	ARG	1	0.780	0.837	14.827	17.302	17.302	0.000	0.000	0.000	0.000
122	A	132	VAL	0	-0.024	-0.012	12.855	-1.840	-1.840	0.000	0.000	0.000	0.000
123	A	133	GLN	0	-0.005	-0.003	15.321	1.680	1.680	0.000	0.000	0.000	0.000
124	A	134	LEU	0	-0.003	-0.010	16.454	-0.929	-0.929	0.000	0.000	0.000	0.000
125	A	135	SER	0	-0.002	-0.024	18.958	1.130	1.130	0.000	0.000	0.000	0.000
126	A	136	THR	0	-0.072	-0.036	21.301	-0.249	-0.249	0.000	0.000	0.000	0.000
127	A	137	ALA	0	0.017	0.006	24.071	0.225	0.225	0.000	0.000	0.000	0.000
128	A	138	ALA	0	0.014	0.016	27.355	0.062	0.062	0.000	0.000	0.000	0.000
129	A	139	SER	0	-0.001	-0.032	30.602	0.348	0.348	0.000	0.000	0.000	0.000
130	A	140	ASN	0	-0.042	-0.012	26.225	0.397	0.397	0.000	0.000	0.000	0.000
131	A	141	LEU	0	0.078	0.031	29.028	-0.312	-0.312	0.000	0.000	0.000	0.000
132	A	142	ARG	1	0.947	0.981	28.916	10.402	10.402	0.000	0.000	0.000	0.000
133	A	143	ALA	0	-0.018	-0.019	24.682	-0.228	-0.228	0.000	0.000	0.000	0.000
134	A	144	GLN	0	-0.031	-0.015	25.723	-0.152	-0.152	0.000	0.000	0.000	0.000
135	A	145	GLY	0	0.097	0.061	27.459	-0.196	-0.196	0.000	0.000	0.000	0.000
136	A	146	ALA	0	-0.109	-0.067	24.988	-0.061	-0.061	0.000	0.000	0.000	0.000
137	A	147	ILE	0	-0.012	-0.003	21.996	-0.513	-0.513	0.000	0.000	0.000	0.000
138	A	148	ASP	-1	-0.805	-0.910	24.295	-11.201	-11.201	0.000	0.000	0.000	0.000
139	A	149	LYS	1	0.857	0.921	26.899	11.267	11.267	0.000	0.000	0.000	0.000
140	A	150	LEU	0	-0.074	-0.029	19.993	-0.142	-0.142	0.000	0.000	0.000	0.000
141	A	151	GLY	0	0.016	0.011	23.254	-0.308	-0.308	0.000	0.000	0.000	0.000
142	A	152	ALA	0	-0.025	-0.004	21.730	-0.072	-0.072	0.000	0.000	0.000	0.000
143	A	153	GLN	0	0.030	0.025	23.451	0.896	0.896	0.000	0.000	0.000	0.000
144	A	154	ARG	1	0.878	0.941	24.716	10.019	10.019	0.000	0.000	0.000	0.000
145	A	155	GLU	-1	-0.782	-0.834	22.691	-13.859	-13.859	0.000	0.000	0.000	0.000
146	A	156	GLY	0	-0.010	-0.010	26.810	0.365	0.365	0.000	0.000	0.000	0.000
147	A	157	VAL	0	-0.036	-0.019	27.807	-0.222	-0.222	0.000	0.000	0.000	0.000
148	A	158	LEU	0	-0.012	0.007	23.783	0.271	0.271	0.000	0.000	0.000	0.000
149	A	159	ARG	1	0.971	0.970	28.147	9.189	9.189	0.000	0.000	0.000	0.000
150	A	160	ASN	0	-0.040	-0.029	30.214	-0.067	-0.067	0.000	0.000	0.000	0.000
151	A	161	HIS	0	0.056	0.054	22.052	0.122	0.122	0.000	0.000	0.000	0.000
152	A	162	ARG	1	0.906	0.954	22.547	12.456	12.456	0.000	0.000	0.000	0.000
153	A	163	ARG	1	0.918	0.944	26.301	10.707	10.707	0.000	0.000	0.000	0.000
154	A	164	LEU	0	-0.042	-0.007	26.864	-0.432	-0.432	0.000	0.000	0.000	0.000
155	A	165	ALA	0	0.018	0.011	28.712	0.107	0.107	0.000	0.000	0.000	0.000
156	A	166	GLY	0	-0.009	0.001	29.573	0.109	0.109	0.000	0.000	0.000	0.000
157	A	167	GLY	0	0.018	0.012	31.114	0.285	0.285	0.000	0.000	0.000	0.000
158	A	168	ARG	1	0.916	0.965	32.107	9.030	9.030	0.000	0.000	0.000	0.000
159	A	169	LEU	0	-0.024	-0.004	30.325	-0.318	-0.318	0.000	0.000	0.000	0.000
160	A	170	ASP	-1	-0.787	-0.899	29.881	-9.736	-9.736	0.000	0.000	0.000	0.000
161	A	171	ASP	-1	-0.809	-0.897	29.491	-10.100	-10.100	0.000	0.000	0.000	0.000
162	A	172	THR	0	-0.068	-0.037	23.362	-0.170	-0.170	0.000	0.000	0.000	0.000
163	A	173	PHE	0	-0.008	0.009	26.723	0.269	0.269	0.000	0.000	0.000	0.000
164	A	174	VAL	0	0.029	0.006	21.463	-0.449	-0.449	0.000	0.000	0.000	0.000
165	A	175	TYR	0	-0.012	-0.016	22.208	0.673	0.673	0.000	0.000	0.000	0.000
166	A	176	SER	0	-0.068	-0.057	19.373	-0.939	-0.939	0.000	0.000	0.000	0.000
167	A	177	ILE	0	0.007	0.022	18.408	0.646	0.646	0.000	0.000	0.000	0.000
168	A	178	THR	0	0.002	-0.025	18.376	-0.977	-0.977	0.000	0.000	0.000	0.000
169	A	179	ASP	-1	-0.852	-0.942	17.330	-15.924	-15.924	0.000	0.000	0.000	0.000
170	A	180	HIS	0	-0.024	-0.019	18.799	0.447	0.447	0.000	0.000	0.000	0.000
171	A	181	GLU	-1	-0.807	-0.881	22.080	-12.930	-12.930	0.000	0.000	0.000	0.000
172	A	182	TRP	0	-0.011	-0.008	16.962	0.230	0.230	0.000	0.000	0.000	0.000
173	A	183	PRO	0	-0.027	-0.019	20.169	0.130	0.130	0.000	0.000	0.000	0.000
174	A	184	GLN	0	0.000	-0.001	22.353	0.295	0.295	0.000	0.000	0.000	0.000
175	A	185	VAL	0	0.016	0.016	20.664	0.256	0.256	0.000	0.000	0.000	0.000
176	A	186	LYS	1	0.820	0.900	18.015	16.595	16.595	0.000	0.000	0.000	0.000
177	A	187	ALA	0	0.026	0.012	21.637	0.198	0.198	0.000	0.000	0.000	0.000
178	A	188	ALA	0	-0.006	-0.002	25.266	0.377	0.377	0.000	0.000	0.000	0.000
179	A	189	LEU	0	-0.042	-0.022	20.312	0.124	0.124	0.000	0.000	0.000	0.000
180	A	190	GLU	-1	-0.829	-0.884	21.263	-14.418	-14.418	0.000	0.000	0.000	0.000
181	A	191	ALA	0	-0.008	0.006	24.801	0.291	0.291	0.000	0.000	0.000	0.000
182	A	192	SER	0	-0.084	-0.048	25.922	0.379	0.379	0.000	0.000	0.000	0.000
183	A	193	PHE	-1	-0.954	-0.980	22.115	-11.236	-11.236	0.000	0.000	0.000	0.000

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