FMO DATABASE

FMODB ID: QK2ZY

Calculation Name: 1X0R-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: 1X0R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y9L0

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	244
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3130079.331385
FMO2-HF: Nuclear repulsion	3033208.701127
FMO2-HF: Total energy	-96870.630258
FMO2-MP2: Total energy	-97156.918065

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.
-18.39	-16.556	-0.01	-0.896	-0.928	-0.002

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 : 0.860 / q_NPA : 0.905

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	4	SER	0	-0.018	0.003	3.792	-0.975	0.859	-0.010	-0.896	-0.928	-0.002
4	A	5	ILE	0	0.003	0.001	6.336	0.077	0.077	0.000	0.000	0.000	0.000
5	A	6	PRO	0	0.020	0.024	9.219	0.505	0.505	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.011	-0.015	10.133	-1.191	-1.191	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.018	-0.012	13.631	1.142	1.142	0.000	0.000	0.000	0.000
8	A	9	GLY	0	-0.008	0.001	16.634	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.866	-0.924	14.551	-19.114	-19.114	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.819	0.887	18.751	12.208	12.208	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.030	-0.004	18.298	-0.707	-0.707	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.004	-0.008	15.731	0.626	0.626	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.827	-0.883	18.727	-11.810	-11.810	0.000	0.000	0.000	0.000
14	A	15	MET	0	-0.059	-0.021	18.129	-0.405	-0.405	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.921	-0.946	23.169	-10.356	-10.356	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.027	-0.022	22.455	-0.597	-0.597	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.040	0.019	25.297	0.659	0.659	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.028	-0.033	26.378	-0.378	-0.378	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.793	-0.900	28.316	-10.286	-10.286	0.000	0.000	0.000	0.000
20	A	21	HIS	0	-0.026	-0.011	30.855	0.265	0.265	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.028	0.026	31.910	0.304	0.304	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.028	-0.003	29.183	-0.385	-0.385	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.014	0.017	27.302	0.287	0.287	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.877	0.921	26.938	10.641	10.641	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.044	0.002	22.733	0.225	0.225	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.036	0.005	23.139	-0.229	-0.229	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.767	-0.887	25.400	-10.790	-10.790	0.000	0.000	0.000	0.000
28	A	29	HIS	0	0.012	0.021	28.906	0.639	0.639	0.000	0.000	0.000	0.000
29	A	30	TYR	0	-0.009	0.003	26.715	0.447	0.447	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.027	0.016	27.777	0.261	0.261	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.028	-0.029	30.594	0.330	0.330	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.054	-0.027	33.095	0.446	0.446	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.003	0.011	33.602	0.178	0.178	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.791	0.891	31.159	9.209	9.209	0.000	0.000	0.000	0.000
35	A	36	TRP	0	0.014	0.007	25.609	-0.365	-0.365	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.021	-0.024	22.572	0.240	0.240	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.002	0.006	22.047	-0.438	-0.438	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.001	0.008	18.733	0.302	0.302	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.036	-0.019	18.904	-0.671	-0.671	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.014	-0.009	15.531	0.414	0.414	0.000	0.000	0.000	0.000
41	A	42	HIS	1	0.845	0.892	18.234	13.869	13.869	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.027	0.010	17.052	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.029	0.003	18.297	-0.180	-0.180	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.762	-0.864	21.834	-11.891	-11.891	0.000	0.000	0.000	0.000
45	A	46	PHE	0	-0.052	-0.043	25.504	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.065	0.052	22.009	0.013	0.013	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.022	0.015	25.074	0.091	0.091	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.046	0.024	21.555	0.308	0.308	0.000	0.000	0.000	0.000
49	A	50	CYS	-1	-0.743	-0.761	21.897	-14.128	-14.128	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.035	-0.022	23.823	0.371	0.371	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.051	-0.037	26.062	0.305	0.305	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.725	-0.815	21.155	-14.421	-14.421	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.030	0.000	23.123	0.198	0.198	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.027	0.020	27.414	0.315	0.315	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.032	-0.012	27.460	0.434	0.434	0.000	0.000	0.000	0.000
56	A	57	PHE	0	0.039	0.008	22.785	0.208	0.208	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.019	-0.001	28.618	0.232	0.232	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.923	0.958	31.867	8.864	8.864	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.815	0.890	29.649	10.341	10.341	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.037	-0.037	30.967	0.048	0.048	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.799	-0.888	32.720	-7.932	-7.932	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.763	-0.863	33.007	-8.704	-8.704	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.014	-0.002	26.660	-0.116	-0.116	0.000	0.000	0.000	0.000
64	A	65	GLN	0	0.023	0.006	31.683	0.174	0.174	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.795	0.884	34.743	8.192	8.192	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.000	0.017	30.894	0.082	0.082	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.012	-0.002	33.391	-0.075	-0.075	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.074	-0.039	27.660	-0.262	-0.262	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.749	-0.861	29.259	-9.606	-9.606	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.048	-0.022	25.975	-0.397	-0.397	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.026	-0.007	23.409	0.280	0.280	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.055	0.035	22.993	-0.521	-0.521	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.024	-0.013	17.226	0.133	0.133	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.012	-0.032	19.213	-0.107	-0.107	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.043	0.016	17.485	0.326	0.326	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.812	-0.861	20.479	-13.179	-13.179	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.011	-0.010	24.114	0.186	0.186	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.071	0.020	27.239	0.003	0.003	0.000	0.000	0.000	0.000
79	A	80	PHE	0	0.033	0.017	29.479	0.201	0.201	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.016	0.005	27.659	0.331	0.331	0.000	0.000	0.000	0.000
81	A	82	HIS	1	0.822	0.869	24.222	12.486	12.486	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.015	0.019	29.189	0.156	0.156	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.837	0.897	32.753	8.736	8.736	0.000	0.000	0.000	0.000
84	A	85	TRP	0	-0.041	-0.010	25.179	0.133	0.133	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.818	0.888	30.149	10.289	10.289	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.794	-0.882	33.014	-8.224	-8.224	0.000	0.000	0.000	0.000
87	A	88	TRP	0	-0.043	-0.014	33.076	0.225	0.225	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.013	-0.009	29.617	0.169	0.169	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.839	-0.910	34.304	-7.973	-7.973	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.913	0.950	37.464	7.705	7.705	0.000	0.000	0.000	0.000
91	A	92	HIS	1	0.843	0.916	36.387	8.489	8.489	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.011	0.013	33.569	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.068	0.056	37.059	0.078	0.078	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.078	-0.040	33.978	0.045	0.045	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.907	0.952	35.280	7.799	7.799	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.018	-0.013	29.477	-0.074	-0.074	0.000	0.000	0.000	0.000
97	A	98	PRO	0	-0.028	-0.009	32.199	0.039	0.039	0.000	0.000	0.000	0.000
98	A	99	PHE	0	0.016	0.022	26.394	0.119	0.119	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.030	0.029	28.238	-0.066	-0.066	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.004	-0.019	24.663	-0.429	-0.429	0.000	0.000	0.000	0.000
101	A	102	ILE	0	0.036	0.006	21.725	0.297	0.297	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.047	-0.001	23.492	-0.275	-0.275	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.747	-0.866	17.973	-17.063	-17.063	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.028	0.029	20.084	-0.815	-0.815	0.000	0.000	0.000	0.000
105	A	106	GLN	0	-0.008	-0.019	19.388	-0.330	-0.330	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.023	0.032	16.201	-1.084	-1.084	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.026	-0.024	15.528	-1.692	-1.692	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.007	-0.012	16.403	-0.784	-0.784	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.010	-0.007	13.890	-0.879	-0.879	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.844	0.910	11.627	18.398	18.398	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.848	0.921	11.674	15.275	15.275	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.007	0.011	13.059	0.118	0.118	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.059	0.036	8.831	-0.513	-0.513	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.042	-0.025	8.847	-1.180	-1.180	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.035	-0.004	10.076	1.400	1.400	0.000	0.000	0.000	0.000
116	A	117	HIS	0	-0.017	-0.008	6.613	-5.338	-5.338	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.027	0.012	6.541	0.607	0.607	0.000	0.000	0.000	0.000
118	A	119	GLU	0	-0.050	-0.059	8.205	2.067	2.067	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.008	-0.003	11.271	1.716	1.716	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.025	0.018	10.792	-1.368	-1.368	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.040	-0.024	11.706	0.708	0.708	0.000	0.000	0.000	0.000
122	A	123	HIS	0	-0.006	0.008	14.671	0.603	0.603	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.039	-0.015	13.511	-1.077	-1.077	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.040	0.020	10.480	1.347	1.347	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.700	0.761	13.199	16.397	16.397	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.019	0.003	14.066	0.030	0.030	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.040	-0.026	14.643	1.342	1.342	0.000	0.000	0.000	0.000
128	A	129	PHE	0	0.033	0.007	13.164	-0.574	-0.574	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.008	0.010	18.332	0.786	0.786	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.013	-0.007	20.650	-0.435	-0.435	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.711	-0.860	23.009	-11.269	-11.269	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.023	0.013	26.176	-0.120	-0.120	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.914	0.957	25.988	11.308	11.308	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.007	-0.007	25.136	-0.058	-0.058	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.056	-0.023	21.417	-0.560	-0.560	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.000	0.004	16.142	0.365	0.365	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.738	0.822	19.666	11.894	11.894	0.000	0.000	0.000	0.000
138	A	139	THR	0	0.008	-0.017	18.113	0.194	0.194	0.000	0.000	0.000	0.000
139	A	140	MET	0	-0.038	0.005	11.942	0.270	0.270	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.013	0.000	15.004	-0.121	-0.121	0.000	0.000	0.000	0.000
141	A	142	TYR	0	-0.004	-0.016	10.385	0.106	0.106	0.000	0.000	0.000	0.000
142	A	143	TYR	0	0.023	0.023	12.667	-0.206	-0.206	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.039	0.021	13.132	-0.866	-0.866	0.000	0.000	0.000	0.000
144	A	145	MET	0	-0.003	-0.025	14.087	1.131	1.131	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.813	-0.876	16.014	-18.078	-18.078	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.016	-0.001	18.140	0.853	0.853	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.007	0.000	19.236	-0.405	-0.405	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.749	0.826	18.066	15.881	15.881	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.036	0.026	21.675	0.562	0.562	0.000	0.000	0.000	0.000
150	A	151	VAL	0	0.008	-0.007	24.509	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.736	-0.846	25.948	-9.841	-9.841	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.762	-0.836	23.246	-11.906	-11.906	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.052	-0.023	21.492	-0.149	-0.149	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.038	-0.009	24.502	0.048	0.048	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.794	0.848	25.281	11.515	11.515	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.004	0.008	21.422	0.142	0.142	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.009	0.000	25.498	0.093	0.093	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.813	0.933	26.897	9.056	9.056	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.009	0.007	27.335	0.260	0.260	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.013	-0.011	22.847	0.169	0.169	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.873	0.946	27.474	9.751	9.751	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.008	0.031	30.715	0.301	0.301	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.017	0.019	29.575	0.212	0.212	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.794	-0.870	28.355	-10.678	-10.678	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.097	-0.070	31.077	0.288	0.288	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.017	-0.001	34.653	0.225	0.225	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.861	0.945	32.695	9.027	9.027	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.775	0.852	32.057	8.551	8.551	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.011	0.019	27.842	-0.316	-0.316	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.005	-0.005	27.725	0.354	0.354	0.000	0.000	0.000	0.000
171	A	172	PRO	0	-0.027	0.004	27.342	-0.396	-0.396	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.045	0.013	26.138	-0.137	-0.137	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.864	-0.941	27.117	-10.635	-10.635	0.000	0.000	0.000	0.000
174	A	175	TRP	0	-0.034	0.007	29.094	0.249	0.249	0.000	0.000	0.000	0.000
175	A	176	PRO	0	-0.040	-0.020	30.725	-0.295	-0.295	0.000	0.000	0.000	0.000
176	A	177	ASN	0	0.021	-0.010	32.937	0.550	0.550	0.000	0.000	0.000	0.000
177	A	178	ASN	0	0.027	0.018	30.373	0.173	0.173	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.908	-0.958	32.315	-9.252	-9.252	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.049	-0.010	31.937	0.183	0.183	0.000	0.000	0.000	0.000
180	A	181	ILE	0	-0.041	-0.025	33.514	0.250	0.250	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.011	0.016	35.974	0.178	0.178	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.829	-0.921	34.885	-8.037	-8.037	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.034	-0.006	36.728	0.039	0.039	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.030	-0.029	32.204	-0.316	-0.316	0.000	0.000	0.000	0.000
185	A	186	ILE	0	0.042	0.017	30.033	0.247	0.247	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.016	-0.010	32.577	-0.179	-0.179	0.000	0.000	0.000	0.000
187	A	188	PRO	0	-0.001	0.000	30.130	-0.092	-0.092	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.015	0.026	28.758	0.320	0.320	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.044	-0.017	31.666	-0.114	-0.114	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.001	-0.008	29.488	-0.156	-0.156	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.009	-0.005	32.050	0.035	0.035	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.899	-0.953	35.330	-7.743	-7.743	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.849	-0.926	38.082	-7.218	-7.218	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.030	-0.005	34.697	-0.057	-0.057	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.018	-0.019	36.550	0.025	0.025	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.910	0.970	38.339	7.636	7.636	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.101	0.050	42.122	0.100	0.100	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.839	0.922	34.446	8.583	8.583	0.000	0.000	0.000	0.000
199	A	200	MET	0	-0.067	-0.019	40.019	0.004	0.004	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.954	-0.983	43.341	-6.540	-6.540	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.033	-0.038	44.124	0.095	0.095	0.000	0.000	0.000	0.000
202	A	203	GLY	0	-0.028	-0.006	45.752	0.078	0.078	0.000	0.000	0.000	0.000
203	A	204	GLN	0	-0.029	-0.003	42.366	-0.061	-0.061	0.000	0.000	0.000	0.000
204	A	205	TYR	0	-0.038	-0.025	39.889	-0.102	-0.102	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.900	0.961	40.805	7.460	7.460	0.000	0.000	0.000	0.000
206	A	207	SER	0	0.015	-0.009	39.093	-0.272	-0.272	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.012	0.000	35.857	0.147	0.147	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.790	-0.884	35.864	-8.211	-8.211	0.000	0.000	0.000	0.000
209	A	210	TRP	0	-0.008	-0.025	32.842	-0.119	-0.119	0.000	0.000	0.000	0.000
210	A	211	TRP	0	-0.050	-0.045	30.569	-0.220	-0.220	0.000	0.000	0.000	0.000
211	A	212	PHE	0	-0.030	-0.001	32.260	-0.270	-0.270	0.000	0.000	0.000	0.000
212	A	213	CYS	0	-0.003	0.007	34.414	0.340	0.340	0.000	0.000	0.000	0.000
213	A	214	TRP	0	0.027	-0.003	35.296	-0.244	-0.244	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.755	-0.854	37.115	-7.715	-7.715	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.014	0.001	38.248	-0.136	-0.136	0.000	0.000	0.000	0.000
216	A	217	PRO	0	-0.016	0.008	37.288	0.186	0.186	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.013	0.016	36.683	0.009	0.009	0.000	0.000	0.000	0.000
218	A	219	SER	0	0.004	-0.016	38.777	0.206	0.206	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.978	0.971	40.288	6.734	6.734	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.876	-0.932	41.286	-7.251	-7.251	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.810	-0.891	36.583	-8.417	-8.417	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.006	-0.002	36.357	-0.314	-0.314	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.913	-0.977	37.074	-7.440	-7.440	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.909	-0.951	35.264	-8.698	-8.698	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.014	-0.010	32.592	-0.186	-0.186	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.799	0.865	33.239	7.937	7.937	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.821	0.913	35.659	8.471	8.471	0.000	0.000	0.000	0.000
228	A	229	TYR	0	0.001	-0.004	30.988	-0.087	-0.087	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.032	0.013	29.016	-0.096	-0.096	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.952	0.980	32.221	7.877	7.877	0.000	0.000	0.000	0.000
231	A	232	ARG	1	0.795	0.871	32.475	9.344	9.344	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.042	-0.022	29.452	-0.075	-0.075	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.019	-0.002	31.338	-0.159	-0.159	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.992	-0.975	33.623	-7.861	-7.861	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.944	0.968	35.284	7.891	7.891	0.000	0.000	0.000	0.000
236	A	237	PRO	0	-0.017	-0.017	35.148	0.208	0.208	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.002	-0.001	38.037	0.059	0.059	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.871	0.929	40.653	7.300	7.300	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.009	0.001	35.977	-0.254	-0.254	0.000	0.000	0.000	0.000
240	A	241	LEU	0	0.010	-0.021	34.627	0.090	0.090	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.046	-0.018	36.453	-0.029	-0.029	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.910	-0.963	38.221	-7.408	-7.408	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.960	-0.973	40.639	-7.196	-7.196	0.000	0.000	0.000	0.000
244	A	245	ALA	-1	-0.950	-0.936	40.206	-7.271	-7.271	0.000	0.000	0.000	0.000

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