FMO DATABASE

FMODB ID: GR7Q1

Calculation Name: 4L5H-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4L5H

Chain ID: A

ChEMBL ID:

UniProt ID: O04708

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	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2121898.075958
FMO2-HF: Nuclear repulsion	2043450.598481
FMO2-HF: Total energy	-78447.477477
FMO2-MP2: Total energy	-78663.949729

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:25:ALA)

Summations of interaction energy for fragment #1(A:25:ALA)

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.
-164.028	-158.213	16.103	-9.651	-12.27	-0.097

Interaction energy analysis for fragmet #1(A:25:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.798 / q_NPA : 0.914

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	27	PHE	0	0.027	-0.002	2.406	-3.028	-0.475	0.956	-1.396	-2.113	-0.008
34	A	58	THR	0	-0.015	-0.016	3.367	-6.179	-5.917	0.004	-0.089	-0.178	0.000
35	A	59	VAL	0	0.012	0.018	3.122	9.161	10.033	0.005	-0.338	-0.539	-0.001
36	A	60	ASN	0	0.019	-0.001	1.888	-42.405	-43.897	8.293	-4.077	-2.725	-0.052
37	A	61	PRO	0	0.026	0.010	3.504	0.919	1.216	0.004	-0.036	-0.266	0.000
38	A	62	GLY	0	0.013	0.015	5.155	4.820	4.814	-0.001	-0.001	0.008	0.000
84	A	110	LEU	0	-0.011	-0.003	2.366	-3.655	-3.432	1.894	-0.572	-1.546	-0.006
85	A	111	ASN	0	-0.050	-0.032	4.084	-6.071	-5.908	-0.001	-0.036	-0.125	0.000
91	A	117	ASP	-1	-0.740	-0.831	3.727	-57.036	-56.577	0.004	-0.164	-0.299	-0.001
182	A	213	GLY	0	-0.023	-0.013	4.146	3.754	3.798	-0.001	-0.014	-0.029	0.000
184	A	215	ASN	0	-0.045	-0.023	2.368	-27.313	-24.991	2.678	-2.207	-2.793	-0.022
185	A	216	TYR	0	0.006	-0.038	2.278	9.185	9.334	2.269	-0.720	-1.698	-0.007
186	A	217	LYS	1	0.890	0.953	5.264	21.182	21.151	-0.001	-0.001	0.033	0.000
4	A	28	ASP	-1	-0.898	-0.949	5.872	-21.622	-21.622	0.000	0.000	0.000	0.000
5	A	29	ILE	0	0.004	0.008	9.362	0.155	0.155	0.000	0.000	0.000	0.000
6	A	30	LEU	0	0.025	0.015	12.067	1.283	1.283	0.000	0.000	0.000	0.000
7	A	31	ASN	0	-0.013	-0.026	15.243	0.177	0.177	0.000	0.000	0.000	0.000
8	A	32	LYS	1	0.856	0.921	18.392	15.120	15.120	0.000	0.000	0.000	0.000
9	A	33	CYS	0	-0.069	-0.017	18.206	1.064	1.064	0.000	0.000	0.000	0.000
10	A	34	THR	0	0.010	0.011	23.598	-0.105	-0.105	0.000	0.000	0.000	0.000
11	A	35	TYR	0	0.006	0.003	24.130	0.269	0.269	0.000	0.000	0.000	0.000
12	A	36	THR	0	-0.042	-0.040	24.064	-0.293	-0.293	0.000	0.000	0.000	0.000
13	A	37	VAL	0	-0.016	0.008	19.107	0.269	0.269	0.000	0.000	0.000	0.000
14	A	38	TRP	0	0.014	-0.016	20.448	-0.307	-0.307	0.000	0.000	0.000	0.000
15	A	39	ALA	0	0.019	0.031	14.859	-0.111	-0.111	0.000	0.000	0.000	0.000
16	A	40	ALA	0	0.022	0.006	15.222	0.562	0.562	0.000	0.000	0.000	0.000
17	A	41	ALA	0	0.011	0.012	10.206	-0.924	-0.924	0.000	0.000	0.000	0.000
18	A	42	SER	0	-0.033	0.017	11.588	1.673	1.673	0.000	0.000	0.000	0.000
19	A	43	PRO	0	0.037	-0.005	7.933	-0.506	-0.506	0.000	0.000	0.000	0.000
20	A	44	GLY	0	0.039	-0.004	9.497	-2.476	-2.476	0.000	0.000	0.000	0.000
21	A	45	GLY	0	0.037	0.042	11.074	0.882	0.882	0.000	0.000	0.000	0.000
22	A	46	GLY	0	-0.002	-0.028	14.877	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	47	ARG	1	0.924	0.981	16.718	17.150	17.150	0.000	0.000	0.000	0.000
24	A	48	ARG	1	0.832	0.887	18.408	12.080	12.080	0.000	0.000	0.000	0.000
25	A	49	LEU	0	-0.016	0.000	15.887	-0.313	-0.313	0.000	0.000	0.000	0.000
26	A	50	ASP	-1	-0.763	-0.840	20.563	-11.790	-11.790	0.000	0.000	0.000	0.000
27	A	51	SER	0	-0.035	-0.039	22.224	-0.490	-0.490	0.000	0.000	0.000	0.000
28	A	52	GLY	0	0.024	0.012	21.452	0.332	0.332	0.000	0.000	0.000	0.000
29	A	53	GLN	0	-0.035	-0.003	19.999	-0.702	-0.702	0.000	0.000	0.000	0.000
30	A	54	SER	0	0.025	0.002	14.573	-0.266	-0.266	0.000	0.000	0.000	0.000
31	A	55	TRP	0	-0.061	-0.033	13.509	0.747	0.747	0.000	0.000	0.000	0.000
32	A	56	THR	0	0.012	0.014	8.898	-0.556	-0.556	0.000	0.000	0.000	0.000
33	A	57	ILE	0	-0.003	0.012	6.423	1.166	1.166	0.000	0.000	0.000	0.000
39	A	63	THR	0	-0.066	-0.038	5.945	5.242	5.242	0.000	0.000	0.000	0.000
40	A	64	THR	0	0.015	0.003	7.999	-2.157	-2.157	0.000	0.000	0.000	0.000
41	A	65	ASN	0	0.000	-0.008	10.775	-0.603	-0.603	0.000	0.000	0.000	0.000
42	A	66	ALA	0	0.047	0.057	8.056	1.142	1.142	0.000	0.000	0.000	0.000
43	A	67	ARG	1	0.816	0.904	10.074	19.133	19.133	0.000	0.000	0.000	0.000
44	A	68	ILE	0	-0.027	-0.009	7.449	-0.366	-0.366	0.000	0.000	0.000	0.000
45	A	69	TRP	0	-0.037	-0.025	11.498	0.722	0.722	0.000	0.000	0.000	0.000
46	A	70	GLY	0	0.055	0.022	15.158	-0.402	-0.402	0.000	0.000	0.000	0.000
47	A	71	ARG	1	0.755	0.866	18.099	16.165	16.165	0.000	0.000	0.000	0.000
48	A	72	THR	0	0.063	0.036	21.505	-0.106	-0.106	0.000	0.000	0.000	0.000
49	A	73	SER	0	-0.031	-0.047	25.004	0.008	0.008	0.000	0.000	0.000	0.000
50	A	74	CYS	0	-0.073	0.012	24.011	0.006	0.006	0.000	0.000	0.000	0.000
51	A	75	THR	0	-0.014	-0.008	27.147	0.301	0.301	0.000	0.000	0.000	0.000
52	A	76	PHE	0	-0.017	-0.024	23.801	-0.207	-0.207	0.000	0.000	0.000	0.000
53	A	77	ASP	-1	-0.799	-0.899	28.684	-10.451	-10.451	0.000	0.000	0.000	0.000
54	A	78	ALA	0	-0.025	-0.026	28.688	-0.385	-0.385	0.000	0.000	0.000	0.000
55	A	79	ASN	0	-0.074	-0.027	27.936	-0.215	-0.215	0.000	0.000	0.000	0.000
56	A	80	GLY	0	0.018	0.019	24.766	-0.393	-0.393	0.000	0.000	0.000	0.000
57	A	81	ARG	1	0.925	0.963	25.135	11.327	11.327	0.000	0.000	0.000	0.000
58	A	82	GLY	0	0.000	-0.009	27.867	0.346	0.346	0.000	0.000	0.000	0.000
59	A	83	LYS	1	0.912	0.962	27.619	10.166	10.166	0.000	0.000	0.000	0.000
60	A	85	GLU	-1	-0.894	-0.936	26.521	-9.939	-9.939	0.000	0.000	0.000	0.000
61	A	86	THR	0	-0.004	-0.005	24.258	-0.136	-0.136	0.000	0.000	0.000	0.000
62	A	87	GLY	0	0.066	0.033	21.160	-0.334	-0.334	0.000	0.000	0.000	0.000
63	A	88	ASP	-1	-0.828	-0.904	21.072	-12.998	-12.998	0.000	0.000	0.000	0.000
64	A	89	CYS	0	-0.029	0.007	16.601	0.580	0.580	0.000	0.000	0.000	0.000
65	A	90	ASN	0	-0.019	-0.021	22.064	-0.510	-0.510	0.000	0.000	0.000	0.000
66	A	91	GLY	0	0.045	0.026	25.099	0.276	0.276	0.000	0.000	0.000	0.000
67	A	92	LEU	0	-0.059	-0.023	21.649	0.373	0.373	0.000	0.000	0.000	0.000
68	A	93	LEU	0	-0.005	0.005	21.300	-0.336	-0.336	0.000	0.000	0.000	0.000
69	A	94	GLU	-1	-0.945	-0.974	18.258	-17.260	-17.260	0.000	0.000	0.000	0.000
70	A	96	GLN	0	0.015	-0.007	16.507	-0.688	-0.688	0.000	0.000	0.000	0.000
71	A	97	GLY	0	0.006	0.004	17.302	-0.131	-0.131	0.000	0.000	0.000	0.000
72	A	98	TYR	0	-0.054	-0.052	14.407	0.298	0.298	0.000	0.000	0.000	0.000
73	A	99	GLY	0	0.012	0.020	18.234	0.674	0.674	0.000	0.000	0.000	0.000
74	A	100	SER	0	-0.065	-0.043	20.286	0.241	0.241	0.000	0.000	0.000	0.000
75	A	101	PRO	0	-0.025	0.008	23.213	0.004	0.004	0.000	0.000	0.000	0.000
76	A	102	PRO	0	-0.030	-0.006	24.270	0.456	0.456	0.000	0.000	0.000	0.000
77	A	103	ASN	0	-0.040	-0.068	19.106	-0.161	-0.161	0.000	0.000	0.000	0.000
78	A	104	THR	0	0.038	0.017	17.610	0.086	0.086	0.000	0.000	0.000	0.000
79	A	105	LEU	0	-0.058	-0.015	14.748	-0.740	-0.740	0.000	0.000	0.000	0.000
80	A	106	ALA	0	0.043	0.019	10.337	0.495	0.495	0.000	0.000	0.000	0.000
81	A	107	GLU	-1	-0.831	-0.914	11.029	-20.106	-20.106	0.000	0.000	0.000	0.000
82	A	108	PHE	0	0.026	-0.020	5.462	-2.383	-2.383	0.000	0.000	0.000	0.000
83	A	109	ALA	0	-0.024	0.000	8.238	0.797	0.797	0.000	0.000	0.000	0.000
86	A	112	GLN	0	-0.011	0.004	7.070	5.606	5.606	0.000	0.000	0.000	0.000
87	A	113	PRO	0	0.015	-0.016	10.610	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	114	ASN	0	-0.018	-0.016	13.412	0.021	0.021	0.000	0.000	0.000	0.000
89	A	115	ASN	0	-0.016	0.005	10.210	-0.927	-0.927	0.000	0.000	0.000	0.000
90	A	116	LEU	0	0.008	0.016	9.500	-0.907	-0.907	0.000	0.000	0.000	0.000
92	A	118	TYR	0	-0.010	-0.018	7.103	3.722	3.722	0.000	0.000	0.000	0.000
93	A	119	ILE	0	-0.008	-0.014	7.118	-2.506	-2.506	0.000	0.000	0.000	0.000
94	A	120	ASP	-1	-0.807	-0.913	9.951	-18.603	-18.603	0.000	0.000	0.000	0.000
95	A	121	ILE	0	-0.008	-0.006	12.339	-1.051	-1.051	0.000	0.000	0.000	0.000
96	A	122	SER	0	0.004	0.013	15.041	1.453	1.453	0.000	0.000	0.000	0.000
97	A	123	LEU	0	0.029	-0.004	17.437	0.056	0.056	0.000	0.000	0.000	0.000
98	A	124	VAL	0	0.010	0.012	20.314	0.840	0.840	0.000	0.000	0.000	0.000
99	A	125	ASP	-1	-0.824	-0.906	19.667	-14.346	-14.346	0.000	0.000	0.000	0.000
100	A	126	GLY	0	-0.008	-0.020	22.007	0.190	0.190	0.000	0.000	0.000	0.000
101	A	127	PHE	0	-0.004	-0.010	21.701	-0.595	-0.595	0.000	0.000	0.000	0.000
102	A	128	ASN	0	-0.017	-0.024	21.120	0.147	0.147	0.000	0.000	0.000	0.000
103	A	129	ILE	0	-0.005	0.015	20.253	0.450	0.450	0.000	0.000	0.000	0.000
104	A	130	PRO	0	-0.008	0.017	20.443	-0.513	-0.513	0.000	0.000	0.000	0.000
105	A	131	MET	0	0.011	-0.001	14.693	-0.527	-0.527	0.000	0.000	0.000	0.000
106	A	132	ASP	-1	-0.850	-0.912	13.532	-19.026	-19.026	0.000	0.000	0.000	0.000
107	A	133	PHE	0	-0.024	-0.010	6.937	-1.160	-1.160	0.000	0.000	0.000	0.000
108	A	134	SER	0	-0.040	-0.031	9.890	1.553	1.553	0.000	0.000	0.000	0.000
109	A	135	GLY	0	0.030	0.008	7.067	-3.204	-3.204	0.000	0.000	0.000	0.000
110	A	136	CYS	0	-0.109	-0.030	7.286	3.540	3.540	0.000	0.000	0.000	0.000
111	A	137	ARG	1	0.805	0.888	10.197	18.490	18.490	0.000	0.000	0.000	0.000
112	A	138	GLY	0	0.024	0.017	11.366	-1.690	-1.690	0.000	0.000	0.000	0.000
113	A	139	ILE	0	-0.005	-0.007	12.557	1.138	1.138	0.000	0.000	0.000	0.000
114	A	140	GLN	0	0.033	0.007	14.956	-0.259	-0.259	0.000	0.000	0.000	0.000
115	A	141	CYS	0	-0.081	-0.027	17.679	0.580	0.580	0.000	0.000	0.000	0.000
116	A	142	SER	0	0.039	-0.008	20.342	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	143	VAL	0	0.008	0.015	22.341	0.414	0.414	0.000	0.000	0.000	0.000
118	A	144	ASP	-1	-0.833	-0.913	25.667	-10.318	-10.318	0.000	0.000	0.000	0.000
119	A	145	ILE	0	-0.030	-0.024	24.797	0.427	0.427	0.000	0.000	0.000	0.000
120	A	146	ASN	0	0.012	-0.005	26.209	0.242	0.242	0.000	0.000	0.000	0.000
121	A	147	GLY	0	-0.041	-0.036	29.583	0.308	0.308	0.000	0.000	0.000	0.000
122	A	148	GLN	0	-0.007	-0.002	31.487	0.319	0.319	0.000	0.000	0.000	0.000
123	A	149	CYS	0	-0.128	-0.009	26.738	0.641	0.641	0.000	0.000	0.000	0.000
124	A	150	PRO	0	0.032	0.021	32.134	0.247	0.247	0.000	0.000	0.000	0.000
125	A	151	SER	0	0.008	-0.004	34.473	-0.200	-0.200	0.000	0.000	0.000	0.000
126	A	152	GLU	-1	-0.844	-0.915	35.817	-8.284	-8.284	0.000	0.000	0.000	0.000
127	A	153	LEU	0	-0.016	-0.014	30.026	-0.137	-0.137	0.000	0.000	0.000	0.000
128	A	154	LYS	1	0.880	0.951	30.999	8.982	8.982	0.000	0.000	0.000	0.000
129	A	155	ALA	0	0.012	0.008	29.408	0.174	0.174	0.000	0.000	0.000	0.000
130	A	156	PRO	0	-0.007	-0.016	31.147	0.038	0.038	0.000	0.000	0.000	0.000
131	A	157	GLY	0	0.022	0.014	28.415	-0.294	-0.294	0.000	0.000	0.000	0.000
132	A	158	GLY	0	-0.005	-0.007	26.928	-0.465	-0.465	0.000	0.000	0.000	0.000
133	A	160	ASN	0	0.062	0.021	26.323	-0.867	-0.867	0.000	0.000	0.000	0.000
134	A	161	ASN	0	0.001	0.002	24.521	0.572	0.572	0.000	0.000	0.000	0.000
135	A	162	PRO	0	0.047	0.018	26.942	0.171	0.171	0.000	0.000	0.000	0.000
136	A	163	CYS	0	-0.019	-0.009	26.757	-0.216	-0.216	0.000	0.000	0.000	0.000
137	A	164	THR	0	-0.023	-0.011	25.852	-0.087	-0.087	0.000	0.000	0.000	0.000
138	A	165	VAL	0	-0.036	-0.015	28.098	0.105	0.105	0.000	0.000	0.000	0.000
139	A	166	PHE	0	-0.016	-0.011	31.840	0.300	0.300	0.000	0.000	0.000	0.000
140	A	167	LYS	1	0.857	0.922	28.432	10.531	10.531	0.000	0.000	0.000	0.000
141	A	168	THR	0	0.036	0.010	33.188	0.158	0.158	0.000	0.000	0.000	0.000
142	A	169	ASN	0	0.074	0.033	31.805	-0.562	-0.562	0.000	0.000	0.000	0.000
143	A	170	GLU	-1	-0.971	-0.978	31.526	-8.876	-8.876	0.000	0.000	0.000	0.000
144	A	171	TYR	0	0.000	-0.009	29.878	-0.230	-0.230	0.000	0.000	0.000	0.000
145	A	173	CYS	0	-0.078	-0.012	26.594	-0.266	-0.266	0.000	0.000	0.000	0.000
146	A	174	THR	0	0.007	-0.011	28.300	-0.231	-0.231	0.000	0.000	0.000	0.000
147	A	175	ASP	-1	-0.906	-0.939	30.021	-9.201	-9.201	0.000	0.000	0.000	0.000
148	A	176	GLY	0	0.007	0.012	29.640	0.216	0.216	0.000	0.000	0.000	0.000
149	A	177	PRO	0	0.006	-0.006	27.344	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	178	GLY	0	-0.020	-0.007	28.533	0.310	0.310	0.000	0.000	0.000	0.000
151	A	179	SER	0	-0.068	-0.024	30.452	0.336	0.336	0.000	0.000	0.000	0.000
152	A	181	GLY	0	0.037	0.000	29.618	-0.077	-0.077	0.000	0.000	0.000	0.000
153	A	182	PRO	0	-0.050	-0.021	28.770	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	183	THR	0	0.081	0.062	30.468	0.334	0.334	0.000	0.000	0.000	0.000
155	A	184	THR	0	0.009	-0.002	31.888	-0.285	-0.285	0.000	0.000	0.000	0.000
156	A	185	TYR	0	-0.020	-0.027	31.752	-0.178	-0.178	0.000	0.000	0.000	0.000
157	A	186	SER	0	-0.008	-0.003	27.442	-0.309	-0.309	0.000	0.000	0.000	0.000
158	A	187	LYS	1	0.970	0.976	27.958	9.364	9.364	0.000	0.000	0.000	0.000
159	A	188	PHE	0	-0.011	0.016	28.883	-0.089	-0.089	0.000	0.000	0.000	0.000
160	A	189	PHE	0	0.050	0.019	24.864	-0.068	-0.068	0.000	0.000	0.000	0.000
161	A	190	LYS	1	0.812	0.911	22.205	13.070	13.070	0.000	0.000	0.000	0.000
162	A	191	ASP	-1	-0.949	-0.983	26.308	-9.920	-9.920	0.000	0.000	0.000	0.000
163	A	192	ARG	1	0.754	0.872	26.959	9.994	9.994	0.000	0.000	0.000	0.000
164	A	194	PRO	0	0.066	0.039	22.593	-0.355	-0.355	0.000	0.000	0.000	0.000
165	A	195	ASP	-1	-0.806	-0.883	18.257	-14.787	-14.787	0.000	0.000	0.000	0.000
166	A	196	ALA	0	0.016	0.007	18.321	-0.845	-0.845	0.000	0.000	0.000	0.000
167	A	197	TYR	0	-0.044	-0.041	16.020	0.605	0.605	0.000	0.000	0.000	0.000
168	A	198	SER	0	-0.059	-0.054	20.268	0.253	0.253	0.000	0.000	0.000	0.000
169	A	199	TYR	0	-0.005	-0.020	23.820	0.484	0.484	0.000	0.000	0.000	0.000
170	A	200	PRO	0	0.024	-0.003	22.374	-0.446	-0.446	0.000	0.000	0.000	0.000
171	A	201	GLN	0	-0.024	-0.011	22.179	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	202	ASP	-1	-0.775	-0.862	21.957	-12.318	-12.318	0.000	0.000	0.000	0.000
173	A	203	ASP	-1	-0.784	-0.854	19.697	-14.857	-14.857	0.000	0.000	0.000	0.000
174	A	204	LYS	1	0.905	0.939	19.753	11.212	11.212	0.000	0.000	0.000	0.000
175	A	205	THR	0	-0.050	-0.015	21.610	0.048	0.048	0.000	0.000	0.000	0.000
176	A	206	SER	0	-0.013	-0.012	18.618	0.206	0.206	0.000	0.000	0.000	0.000
177	A	207	LEU	0	-0.026	0.003	13.490	-1.000	-1.000	0.000	0.000	0.000	0.000
178	A	208	PHE	0	-0.022	-0.008	13.087	0.814	0.814	0.000	0.000	0.000	0.000
179	A	209	THR	0	-0.007	-0.011	10.636	-1.011	-1.011	0.000	0.000	0.000	0.000
180	A	211	PRO	0	0.027	0.015	8.478	-1.214	-1.214	0.000	0.000	0.000	0.000
181	A	212	SER	0	-0.039	-0.023	5.251	-3.329	-3.329	0.000	0.000	0.000	0.000
183	A	214	THR	0	-0.057	-0.028	4.818	2.755	2.755	0.000	0.000	0.000	0.000
187	A	218	VAL	0	0.041	0.015	8.778	0.326	0.326	0.000	0.000	0.000	0.000
188	A	219	THR	0	-0.041	-0.027	11.301	0.569	0.569	0.000	0.000	0.000	0.000
189	A	220	PHE	0	0.009	0.010	14.983	0.390	0.390	0.000	0.000	0.000	0.000
190	A	222	PRO	-1	-0.848	-0.896	17.616	-13.650	-13.650	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ALA)