FMO DATABASE

FMODB ID: RM838

Calculation Name: 3LD9-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

Ligand 3-letter code: EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3LD9

Chain ID: A

ChEMBL ID:

UniProt ID: Q2GHN3

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	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2123189.063875
FMO2-HF: Nuclear repulsion	2047933.130297
FMO2-HF: Total energy	-75255.933578
FMO2-MP2: Total energy	-75475.099899

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:-2:PRO)

Summations of interaction energy for fragment #1(A:-2:PRO)

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.
-209.501	-201.728	13.979	-10.363	-11.39	-0.117

Interaction energy analysis for fragmet #1(A:-2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.762 / q_NPA : 0.871

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	0	SER	0	-0.074	-0.015	3.770	-2.396	-0.771	-0.020	-0.766	-0.838	-0.001
31	A	28	TYR	0	-0.025	-0.022	2.555	-8.339	-6.817	0.859	-0.746	-1.636	-0.007
32	A	29	GLY	0	0.020	0.020	3.586	-7.806	-7.052	0.008	-0.382	-0.381	-0.003
35	A	32	ASN	0	-0.103	-0.080	2.399	-12.287	-10.351	3.612	-2.073	-3.475	-0.025
36	A	33	VAL	0	0.026	0.031	4.127	-4.602	-4.426	0.000	-0.062	-0.113	0.000
89	A	86	LYS	1	0.827	0.920	3.112	28.995	30.140	0.049	-0.489	-0.705	-0.002
90	A	87	LYS	1	0.884	0.960	1.807	-0.865	-0.643	9.470	-5.791	-3.902	-0.079
91	A	88	ILE	0	0.070	0.038	3.830	4.198	4.591	0.001	-0.054	-0.340	0.000
4	A	1	MET	0	0.022	0.022	6.034	3.003	3.003	0.000	0.000	0.000	0.000
5	A	2	PHE	0	-0.035	-0.023	8.053	-0.457	-0.457	0.000	0.000	0.000	0.000
6	A	3	ILE	0	0.058	0.028	9.894	1.439	1.439	0.000	0.000	0.000	0.000
7	A	4	THR	0	-0.031	-0.009	12.911	0.093	0.093	0.000	0.000	0.000	0.000
8	A	5	PHE	0	0.053	0.028	14.600	0.136	0.136	0.000	0.000	0.000	0.000
9	A	6	GLU	-1	-0.733	-0.858	18.806	-12.967	-12.967	0.000	0.000	0.000	0.000
10	A	7	GLY	0	0.063	0.038	22.315	0.075	0.075	0.000	0.000	0.000	0.000
11	A	8	ILE	0	0.019	0.009	26.014	-0.090	-0.090	0.000	0.000	0.000	0.000
12	A	9	ASP	-1	-0.880	-0.935	27.791	-11.178	-11.178	0.000	0.000	0.000	0.000
13	A	10	GLY	0	-0.028	-0.018	29.223	0.253	0.253	0.000	0.000	0.000	0.000
14	A	11	SER	0	-0.028	-0.017	26.502	0.024	0.024	0.000	0.000	0.000	0.000
15	A	12	GLY	0	0.066	0.036	25.274	-0.307	-0.307	0.000	0.000	0.000	0.000
16	A	13	LYS	1	0.849	0.930	21.608	12.380	12.380	0.000	0.000	0.000	0.000
17	A	14	THR	0	-0.024	-0.035	20.183	-0.473	-0.473	0.000	0.000	0.000	0.000
18	A	15	THR	0	0.009	0.019	19.789	-0.695	-0.695	0.000	0.000	0.000	0.000
19	A	16	GLN	0	0.054	0.024	19.239	-1.104	-1.104	0.000	0.000	0.000	0.000
20	A	17	SER	0	-0.064	-0.036	15.891	-1.013	-1.013	0.000	0.000	0.000	0.000
21	A	18	HIS	0	-0.067	-0.044	14.844	-1.266	-1.266	0.000	0.000	0.000	0.000
22	A	19	LEU	0	0.068	0.041	15.367	-0.970	-0.970	0.000	0.000	0.000	0.000
23	A	20	LEU	0	0.011	0.005	11.905	-0.811	-0.811	0.000	0.000	0.000	0.000
24	A	21	ALA	0	0.007	-0.006	10.950	-2.020	-2.020	0.000	0.000	0.000	0.000
25	A	22	GLU	-1	-0.931	-0.956	10.754	-18.439	-18.439	0.000	0.000	0.000	0.000
26	A	23	TYR	0	0.018	0.005	11.582	-1.532	-1.532	0.000	0.000	0.000	0.000
27	A	24	LEU	0	0.005	-0.007	7.530	-1.616	-1.616	0.000	0.000	0.000	0.000
28	A	25	SER	0	-0.059	-0.052	6.929	-4.625	-4.625	0.000	0.000	0.000	0.000
29	A	26	GLU	-1	-0.962	-0.979	8.200	-22.226	-22.226	0.000	0.000	0.000	0.000
30	A	27	ILE	0	-0.060	-0.003	6.488	-0.104	-0.104	0.000	0.000	0.000	0.000
33	A	30	VAL	0	0.079	0.020	5.568	-3.720	-3.720	0.000	0.000	0.000	0.000
34	A	31	ASN	0	-0.051	-0.027	6.547	1.091	1.091	0.000	0.000	0.000	0.000
37	A	34	VAL	0	-0.035	-0.015	6.839	3.129	3.129	0.000	0.000	0.000	0.000
38	A	35	LEU	0	0.021	0.024	9.616	0.329	0.329	0.000	0.000	0.000	0.000
39	A	36	THR	0	-0.068	-0.060	12.707	1.138	1.138	0.000	0.000	0.000	0.000
40	A	37	ARG	1	0.862	0.897	15.694	13.419	13.419	0.000	0.000	0.000	0.000
41	A	38	GLU	-1	-0.771	-0.854	19.076	-14.639	-14.639	0.000	0.000	0.000	0.000
42	A	39	PRO	0	0.009	0.005	21.957	0.206	0.206	0.000	0.000	0.000	0.000
43	A	40	GLY	0	0.028	-0.010	22.498	0.409	0.409	0.000	0.000	0.000	0.000
44	A	41	GLY	0	0.074	0.051	18.968	-0.166	-0.166	0.000	0.000	0.000	0.000
45	A	42	THR	0	0.015	0.003	18.862	-0.355	-0.355	0.000	0.000	0.000	0.000
46	A	43	LEU	0	0.048	0.016	21.551	0.477	0.477	0.000	0.000	0.000	0.000
47	A	44	LEU	0	0.005	0.025	24.558	0.531	0.531	0.000	0.000	0.000	0.000
48	A	45	ASN	0	-0.018	-0.026	22.295	0.872	0.872	0.000	0.000	0.000	0.000
49	A	46	GLU	-1	-0.746	-0.858	22.590	-12.728	-12.728	0.000	0.000	0.000	0.000
50	A	47	SER	0	-0.049	-0.029	26.086	0.501	0.501	0.000	0.000	0.000	0.000
51	A	48	VAL	0	0.005	-0.008	28.869	0.395	0.395	0.000	0.000	0.000	0.000
52	A	49	ARG	1	0.913	0.965	24.589	12.229	12.229	0.000	0.000	0.000	0.000
53	A	50	ASN	0	-0.030	-0.023	29.130	0.268	0.268	0.000	0.000	0.000	0.000
54	A	51	LEU	0	-0.044	-0.015	31.743	0.333	0.333	0.000	0.000	0.000	0.000
55	A	52	LEU	0	0.028	0.010	30.427	0.265	0.265	0.000	0.000	0.000	0.000
56	A	53	PHE	0	-0.026	-0.007	32.091	0.220	0.220	0.000	0.000	0.000	0.000
57	A	54	LYS	1	0.884	0.934	34.132	8.751	8.751	0.000	0.000	0.000	0.000
58	A	55	ALA	0	-0.014	0.006	36.902	0.267	0.267	0.000	0.000	0.000	0.000
59	A	56	GLN	0	-0.013	-0.009	38.662	0.013	0.013	0.000	0.000	0.000	0.000
60	A	57	GLY	0	-0.010	-0.003	41.753	0.079	0.079	0.000	0.000	0.000	0.000
61	A	58	LEU	0	-0.037	-0.010	35.363	0.096	0.096	0.000	0.000	0.000	0.000
62	A	59	ASP	-1	-0.818	-0.905	39.681	-7.949	-7.949	0.000	0.000	0.000	0.000
63	A	60	SER	0	0.066	0.030	36.823	-0.214	-0.214	0.000	0.000	0.000	0.000
64	A	61	LEU	0	0.031	0.016	35.573	-0.311	-0.311	0.000	0.000	0.000	0.000
65	A	62	SER	0	-0.020	-0.024	35.391	-0.336	-0.336	0.000	0.000	0.000	0.000
66	A	63	GLU	-1	-0.869	-0.928	32.477	-9.506	-9.506	0.000	0.000	0.000	0.000
67	A	64	LEU	0	0.015	0.014	30.203	-0.382	-0.382	0.000	0.000	0.000	0.000
68	A	65	LEU	0	-0.005	-0.006	30.454	-0.409	-0.409	0.000	0.000	0.000	0.000
69	A	66	PHE	0	-0.021	-0.009	30.673	-0.296	-0.296	0.000	0.000	0.000	0.000
70	A	67	PHE	0	-0.010	-0.018	27.224	-0.459	-0.459	0.000	0.000	0.000	0.000
71	A	68	ILE	0	0.013	0.017	25.989	-0.575	-0.575	0.000	0.000	0.000	0.000
72	A	69	ALA	0	0.011	0.007	26.005	-0.447	-0.447	0.000	0.000	0.000	0.000
73	A	70	MET	0	-0.079	-0.030	25.007	-0.326	-0.326	0.000	0.000	0.000	0.000
74	A	71	ARG	1	0.854	0.919	21.151	12.629	12.629	0.000	0.000	0.000	0.000
75	A	72	ARG	1	0.893	0.955	21.214	13.109	13.109	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.843	-0.909	21.439	-13.830	-13.830	0.000	0.000	0.000	0.000
77	A	74	HIS	0	-0.026	-0.023	16.867	-1.424	-1.424	0.000	0.000	0.000	0.000
78	A	75	PHE	0	0.041	0.018	15.736	-1.114	-1.114	0.000	0.000	0.000	0.000
79	A	76	VAL	0	-0.027	-0.017	16.345	-1.175	-1.175	0.000	0.000	0.000	0.000
80	A	77	LYS	1	0.793	0.870	17.097	13.274	13.274	0.000	0.000	0.000	0.000
81	A	78	ILE	0	-0.007	0.013	13.406	-0.755	-0.755	0.000	0.000	0.000	0.000
82	A	79	ILE	0	0.016	0.033	12.543	-2.167	-2.167	0.000	0.000	0.000	0.000
83	A	80	LYS	1	0.873	0.924	11.528	16.878	16.878	0.000	0.000	0.000	0.000
84	A	81	PRO	0	0.003	-0.012	11.384	-2.215	-2.215	0.000	0.000	0.000	0.000
85	A	82	SER	0	-0.005	-0.007	8.306	-2.633	-2.633	0.000	0.000	0.000	0.000
86	A	83	LEU	0	0.058	0.042	6.757	-6.259	-6.259	0.000	0.000	0.000	0.000
87	A	84	MET	0	-0.060	-0.038	7.416	-2.282	-2.282	0.000	0.000	0.000	0.000
88	A	85	GLN	0	-0.024	-0.011	5.994	-2.317	-2.317	0.000	0.000	0.000	0.000
92	A	89	VAL	0	-0.061	-0.027	5.623	1.810	1.810	0.000	0.000	0.000	0.000
93	A	90	ILE	0	0.041	0.031	9.273	0.785	0.785	0.000	0.000	0.000	0.000
94	A	91	CYS	0	-0.057	-0.029	12.114	0.778	0.778	0.000	0.000	0.000	0.000
95	A	92	ASP	-1	-0.799	-0.873	15.623	-13.581	-13.581	0.000	0.000	0.000	0.000
96	A	93	ARG	1	0.794	0.875	18.903	12.208	12.208	0.000	0.000	0.000	0.000
97	A	94	PHE	0	0.042	0.007	18.283	-0.772	-0.772	0.000	0.000	0.000	0.000
98	A	95	ILE	0	0.009	-0.001	20.811	0.677	0.677	0.000	0.000	0.000	0.000
99	A	96	ASP	-1	-0.778	-0.854	21.762	-13.345	-13.345	0.000	0.000	0.000	0.000
100	A	97	SER	0	-0.010	-0.056	24.127	0.692	0.692	0.000	0.000	0.000	0.000
101	A	98	THR	0	-0.072	-0.009	25.649	0.417	0.417	0.000	0.000	0.000	0.000
102	A	99	ILE	0	0.024	0.010	27.573	0.442	0.442	0.000	0.000	0.000	0.000
103	A	100	ALA	0	0.025	0.024	28.699	0.422	0.422	0.000	0.000	0.000	0.000
104	A	101	TYR	0	0.032	0.008	28.878	0.324	0.324	0.000	0.000	0.000	0.000
105	A	102	GLN	0	-0.027	-0.037	30.540	0.048	0.048	0.000	0.000	0.000	0.000
106	A	103	GLY	0	0.035	0.013	32.209	0.255	0.255	0.000	0.000	0.000	0.000
107	A	104	TYR	0	-0.068	-0.052	33.084	0.211	0.211	0.000	0.000	0.000	0.000
108	A	105	GLY	0	0.004	0.011	34.423	0.281	0.281	0.000	0.000	0.000	0.000
109	A	106	GLN	0	-0.093	-0.060	35.377	0.486	0.486	0.000	0.000	0.000	0.000
110	A	107	GLY	0	-0.010	0.017	37.268	0.227	0.227	0.000	0.000	0.000	0.000
111	A	108	ILE	0	-0.054	-0.022	35.145	0.149	0.149	0.000	0.000	0.000	0.000
112	A	109	ASP	-1	-0.809	-0.885	36.141	-8.788	-8.788	0.000	0.000	0.000	0.000
113	A	110	CYS	0	0.041	0.003	32.593	-0.233	-0.233	0.000	0.000	0.000	0.000
114	A	111	SER	0	-0.057	-0.033	31.918	-0.334	-0.334	0.000	0.000	0.000	0.000
115	A	112	LEU	0	0.007	0.002	32.559	-0.230	-0.230	0.000	0.000	0.000	0.000
116	A	113	ILE	0	-0.002	-0.001	28.766	-0.286	-0.286	0.000	0.000	0.000	0.000
117	A	114	ASP	-1	-0.861	-0.927	28.002	-11.369	-11.369	0.000	0.000	0.000	0.000
118	A	115	GLN	0	-0.034	-0.021	27.645	-0.345	-0.345	0.000	0.000	0.000	0.000
119	A	116	LEU	0	-0.026	-0.014	28.654	-0.232	-0.232	0.000	0.000	0.000	0.000
120	A	117	ASN	0	0.039	0.009	24.267	-0.467	-0.467	0.000	0.000	0.000	0.000
121	A	118	ASP	-1	-0.841	-0.890	23.947	-13.370	-13.370	0.000	0.000	0.000	0.000
122	A	119	LEU	0	-0.058	-0.008	24.479	-0.188	-0.188	0.000	0.000	0.000	0.000
123	A	120	VAL	0	-0.086	-0.046	23.243	-0.145	-0.145	0.000	0.000	0.000	0.000
124	A	121	ILE	0	-0.036	-0.015	18.889	-0.656	-0.656	0.000	0.000	0.000	0.000
125	A	122	ASP	-1	-0.796	-0.878	17.209	-17.356	-17.356	0.000	0.000	0.000	0.000
126	A	123	VAL	0	-0.069	-0.037	12.705	-0.655	-0.655	0.000	0.000	0.000	0.000
127	A	124	TYR	0	-0.024	-0.046	16.152	0.065	0.065	0.000	0.000	0.000	0.000
128	A	125	PRO	0	-0.033	-0.020	14.600	-1.078	-1.078	0.000	0.000	0.000	0.000
129	A	126	ASP	-1	-0.846	-0.914	11.355	-25.208	-25.208	0.000	0.000	0.000	0.000
130	A	127	ILE	0	-0.031	-0.015	12.063	1.103	1.103	0.000	0.000	0.000	0.000
131	A	128	THR	0	-0.026	-0.019	15.182	-0.387	-0.387	0.000	0.000	0.000	0.000
132	A	129	PHE	0	0.042	0.016	14.107	0.596	0.596	0.000	0.000	0.000	0.000
133	A	130	ILE	0	-0.037	-0.017	19.371	0.129	0.129	0.000	0.000	0.000	0.000
134	A	131	ILE	0	0.020	0.009	20.725	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	132	ASP	-1	-0.869	-0.926	24.544	-9.896	-9.896	0.000	0.000	0.000	0.000
136	A	133	VAL	0	-0.038	-0.019	28.195	-0.084	-0.084	0.000	0.000	0.000	0.000
137	A	134	ASP	-2	-1.793	-1.880	31.173	-17.282	-17.282	0.000	0.000	0.000	0.000
138	A	151	ASP	-1	-0.845	-0.948	40.728	-7.329	-7.329	0.000	0.000	0.000	0.000
139	A	152	MET	0	-0.011	0.000	39.593	-0.220	-0.220	0.000	0.000	0.000	0.000
140	A	153	GLU	-1	-0.845	-0.906	40.347	-7.679	-7.679	0.000	0.000	0.000	0.000
141	A	154	PHE	0	-0.051	-0.036	34.870	-0.195	-0.195	0.000	0.000	0.000	0.000
142	A	155	TYR	0	0.001	0.000	34.090	-0.230	-0.230	0.000	0.000	0.000	0.000
143	A	156	TYR	0	-0.001	-0.005	35.684	-0.181	-0.181	0.000	0.000	0.000	0.000
144	A	157	ARG	1	0.855	0.917	36.337	7.704	7.704	0.000	0.000	0.000	0.000
145	A	158	VAL	0	-0.022	-0.007	31.284	-0.242	-0.242	0.000	0.000	0.000	0.000
146	A	159	ARG	1	0.904	0.948	31.791	8.533	8.533	0.000	0.000	0.000	0.000
147	A	160	ASP	-1	-0.859	-0.920	32.075	-8.746	-8.746	0.000	0.000	0.000	0.000
148	A	161	GLY	0	0.014	-0.003	32.135	-0.150	-0.150	0.000	0.000	0.000	0.000
149	A	162	PHE	0	-0.029	-0.018	25.461	-0.356	-0.356	0.000	0.000	0.000	0.000
150	A	163	TYR	0	-0.032	-0.024	28.070	-0.218	-0.218	0.000	0.000	0.000	0.000
151	A	164	ASP	-1	-0.828	-0.886	30.040	-9.315	-9.315	0.000	0.000	0.000	0.000
152	A	165	ILE	0	-0.053	-0.021	25.219	-0.172	-0.172	0.000	0.000	0.000	0.000
153	A	166	ALA	0	0.046	0.018	25.445	-0.358	-0.358	0.000	0.000	0.000	0.000
154	A	167	LYS	1	0.846	0.918	26.493	9.081	9.081	0.000	0.000	0.000	0.000
155	A	168	LYS	1	0.827	0.916	27.961	10.987	10.987	0.000	0.000	0.000	0.000
156	A	169	ASN	0	-0.088	-0.057	22.963	-0.534	-0.534	0.000	0.000	0.000	0.000
157	A	170	PRO	0	0.053	0.033	22.919	-0.561	-0.561	0.000	0.000	0.000	0.000
158	A	171	HIS	0	-0.008	0.010	19.823	0.061	0.061	0.000	0.000	0.000	0.000
159	A	172	ARG	1	0.826	0.876	17.796	14.298	14.298	0.000	0.000	0.000	0.000
160	A	173	CYS	0	-0.070	-0.023	18.555	-0.581	-0.581	0.000	0.000	0.000	0.000
161	A	174	HIS	1	0.882	0.937	18.119	15.745	15.745	0.000	0.000	0.000	0.000
162	A	175	VAL	0	0.016	0.005	21.297	-0.273	-0.273	0.000	0.000	0.000	0.000
163	A	176	ILE	0	-0.040	-0.007	19.726	-0.041	-0.041	0.000	0.000	0.000	0.000
164	A	177	THR	0	0.001	0.004	24.334	0.103	0.103	0.000	0.000	0.000	0.000
165	A	178	ASP	-1	-0.874	-0.975	26.853	-11.207	-11.207	0.000	0.000	0.000	0.000
166	A	179	LYS	1	0.811	0.910	28.070	8.618	8.618	0.000	0.000	0.000	0.000
167	A	180	SER	0	-0.032	-0.032	29.230	-0.181	-0.181	0.000	0.000	0.000	0.000
168	A	181	GLU	-1	-0.842	-0.914	30.424	-8.517	-8.517	0.000	0.000	0.000	0.000
169	A	182	THR	0	-0.104	-0.067	30.886	0.224	0.224	0.000	0.000	0.000	0.000
170	A	183	TYR	0	-0.076	-0.029	28.600	0.088	0.088	0.000	0.000	0.000	0.000
171	A	184	ASP	-1	-0.903	-0.926	32.159	-8.852	-8.852	0.000	0.000	0.000	0.000
172	A	185	ILE	0	-0.042	-0.032	26.687	-0.165	-0.165	0.000	0.000	0.000	0.000
173	A	186	ASP	-1	-0.817	-0.907	27.653	-10.862	-10.862	0.000	0.000	0.000	0.000
174	A	187	ASP	-1	-0.796	-0.893	27.656	-10.241	-10.241	0.000	0.000	0.000	0.000
175	A	188	ILE	0	-0.043	-0.018	23.932	-0.559	-0.559	0.000	0.000	0.000	0.000
176	A	189	ASN	0	-0.049	-0.044	23.394	-1.072	-1.072	0.000	0.000	0.000	0.000
177	A	190	PHE	0	-0.030	-0.005	23.082	-0.537	-0.537	0.000	0.000	0.000	0.000
178	A	191	VAL	0	0.022	0.020	21.502	-0.498	-0.498	0.000	0.000	0.000	0.000
179	A	192	HIS	0	0.010	0.007	15.775	-0.644	-0.644	0.000	0.000	0.000	0.000
180	A	193	LEU	0	-0.025	-0.012	18.444	-0.838	-0.838	0.000	0.000	0.000	0.000
181	A	194	GLU	-1	-0.810	-0.898	19.459	-13.138	-13.138	0.000	0.000	0.000	0.000
182	A	195	VAL	0	-0.036	-0.025	15.492	-0.582	-0.582	0.000	0.000	0.000	0.000
183	A	196	ILE	0	-0.029	-0.016	14.375	-1.007	-1.007	0.000	0.000	0.000	0.000
184	A	197	LYS	1	0.804	0.902	14.997	11.969	11.969	0.000	0.000	0.000	0.000
185	A	198	VAL	0	-0.052	-0.026	16.002	0.110	0.110	0.000	0.000	0.000	0.000
186	A	199	LEU	0	-0.107	-0.052	10.691	-0.692	-0.692	0.000	0.000	0.000	0.000
187	A	200	GLN	-1	-1.011	-0.982	11.958	-20.186	-20.186	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:PRO)