FMO DATABASE

FMODB ID: 872JY

Calculation Name: 2XM5-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol | formic acid

Ligand 3-letter code: EDO | FMT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2XM5

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GHB2

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	311
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4684233.725151
FMO2-HF: Nuclear repulsion	4564529.084937
FMO2-HF: Total energy	-119704.640214
FMO2-MP2: Total energy	-120056.950146

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:5:PRO)

Summations of interaction energy for fragment #1(A:5: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.
-157.139	-146.552	8.459	-7.596	-11.449	-0.072

Interaction energy analysis for fragmet #1(A:5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.832 / q_NPA : 0.908

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	7	ASP	-1	-0.820	-0.901	2.543	-58.983	-53.920	2.610	-3.371	-4.302	-0.029
4	A	8	GLN	0	0.058	0.018	4.606	-2.187	-2.155	-0.001	-0.009	-0.022	0.000
6	A	10	PHE	0	-0.002	0.005	4.900	-6.403	-6.342	-0.001	-0.003	-0.056	0.000
7	A	11	ASP	-1	-0.809	-0.928	2.244	-75.813	-72.742	3.782	-2.896	-3.958	-0.035
8	A	12	CYS	0	-0.023	-0.007	4.281	3.236	3.307	-0.001	-0.038	-0.032	0.000
9	A	13	GLU	-1	-0.862	-0.919	4.619	-27.203	-27.175	-0.001	-0.004	-0.023	0.000
10	A	14	ARG	1	0.781	0.894	2.332	58.543	60.746	2.071	-1.251	-3.023	-0.008
11	A	15	PHE	0	0.065	0.039	4.482	5.804	5.862	0.000	-0.024	-0.033	0.000
5	A	9	GLU	-1	-0.946	-0.952	4.938	-30.922	-30.922	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.854	0.893	7.607	28.341	28.341	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.092	-0.043	7.212	3.185	3.185	0.000	0.000	0.000	0.000
14	A	18	ASP	-1	-0.768	-0.879	6.803	-36.528	-36.528	0.000	0.000	0.000	0.000
15	A	19	ILE	0	0.000	0.012	9.613	2.943	2.943	0.000	0.000	0.000	0.000
16	A	20	ARG	1	0.922	0.965	10.412	26.366	26.366	0.000	0.000	0.000	0.000
17	A	21	ALA	0	-0.010	0.001	11.850	1.606	1.606	0.000	0.000	0.000	0.000
18	A	22	THR	0	0.032	-0.006	12.534	1.518	1.518	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.005	-0.006	15.062	1.318	1.318	0.000	0.000	0.000	0.000
20	A	24	ALA	0	-0.001	0.006	17.356	1.084	1.084	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.012	0.011	16.907	0.964	0.964	0.000	0.000	0.000	0.000
22	A	26	ILE	0	-0.007	-0.005	18.894	0.870	0.870	0.000	0.000	0.000	0.000
23	A	27	GLY	0	-0.008	0.007	21.312	0.778	0.778	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.026	-0.010	20.588	0.628	0.628	0.000	0.000	0.000	0.000
25	A	29	PRO	0	-0.035	-0.024	21.730	-0.367	-0.367	0.000	0.000	0.000	0.000
26	A	30	ILE	0	-0.009	-0.004	16.523	-0.526	-0.526	0.000	0.000	0.000	0.000
27	A	31	ALA	0	-0.001	0.005	20.107	0.597	0.597	0.000	0.000	0.000	0.000
28	A	32	HIS	0	0.017	0.003	17.310	-0.873	-0.873	0.000	0.000	0.000	0.000
29	A	33	ARG	1	1.032	1.010	17.557	12.265	12.265	0.000	0.000	0.000	0.000
30	A	34	LEU	0	0.014	0.029	19.584	-0.066	-0.066	0.000	0.000	0.000	0.000
31	A	35	THR	0	0.026	0.009	14.553	-0.133	-0.133	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.889	-0.941	14.059	-20.779	-20.779	0.000	0.000	0.000	0.000
33	A	37	THR	0	0.000	-0.012	15.913	-0.178	-0.178	0.000	0.000	0.000	0.000
34	A	38	VAL	0	-0.035	-0.008	16.695	0.131	0.131	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.030	-0.031	10.884	-0.230	-0.230	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-1.005	-0.989	14.024	-17.348	-17.348	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.007	0.000	16.136	0.137	0.137	0.000	0.000	0.000	0.000
38	A	42	PHE	0	0.003	-0.002	17.211	0.679	0.679	0.000	0.000	0.000	0.000
39	A	43	ARG	1	0.975	1.002	8.469	25.964	25.964	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.887	-0.954	12.572	-20.246	-20.246	0.000	0.000	0.000	0.000
41	A	45	ASN	0	-0.045	-0.047	14.458	-0.147	-0.147	0.000	0.000	0.000	0.000
42	A	46	PHE	0	-0.016	-0.018	11.988	0.251	0.251	0.000	0.000	0.000	0.000
43	A	47	ALA	0	-0.013	0.000	10.176	-1.128	-1.128	0.000	0.000	0.000	0.000
44	A	48	GLN	0	0.016	0.010	11.102	0.341	0.341	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.020	-0.002	14.145	0.998	0.998	0.000	0.000	0.000	0.000
46	A	50	ALA	0	-0.011	0.015	14.089	-1.121	-1.121	0.000	0.000	0.000	0.000
47	A	51	THR	0	-0.014	-0.011	11.844	1.667	1.667	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.043	-0.023	13.638	-0.685	-0.685	0.000	0.000	0.000	0.000
49	A	53	TRP	0	0.008	-0.003	10.126	0.971	0.971	0.000	0.000	0.000	0.000
50	A	54	LYS	1	0.940	0.962	16.355	13.540	13.540	0.000	0.000	0.000	0.000
51	A	55	THR	0	-0.007	-0.014	20.095	0.007	0.007	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.001	-0.028	22.777	0.399	0.399	0.000	0.000	0.000	0.000
53	A	57	SER	0	0.001	-0.004	26.105	-0.229	-0.229	0.000	0.000	0.000	0.000
54	A	58	GLN	0	-0.018	0.000	28.481	0.202	0.202	0.000	0.000	0.000	0.000
55	A	59	PRO	0	0.004	-0.021	28.088	-0.426	-0.426	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.010	0.017	26.661	0.219	0.219	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.834	-0.872	26.322	-11.927	-11.927	0.000	0.000	0.000	0.000
58	A	62	GLN	0	0.007	-0.007	22.403	-0.844	-0.844	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.001	0.034	15.029	0.087	0.087	0.000	0.000	0.000	0.000
60	A	64	SER	0	-0.035	-0.034	19.233	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	65	TYR	0	-0.037	-0.022	14.944	-0.544	-0.544	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.734	0.844	16.705	14.698	14.698	0.000	0.000	0.000	0.000
63	A	67	PHE	0	0.041	0.027	15.948	-0.939	-0.939	0.000	0.000	0.000	0.000
64	A	68	PHE	0	0.001	-0.016	17.372	1.136	1.136	0.000	0.000	0.000	0.000
65	A	69	SER	0	-0.009	-0.036	18.333	-1.015	-1.015	0.000	0.000	0.000	0.000
66	A	70	ARG	1	0.793	0.879	15.179	18.351	18.351	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.019	-0.002	17.621	0.688	0.688	0.000	0.000	0.000	0.000
68	A	72	LYS	1	0.824	0.901	20.066	10.449	10.449	0.000	0.000	0.000	0.000
69	A	73	MET	0	-0.010	0.013	21.585	-0.043	-0.043	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.828	-0.915	24.751	-10.594	-10.594	0.000	0.000	0.000	0.000
71	A	75	THR	0	-0.050	-0.057	22.351	-0.299	-0.299	0.000	0.000	0.000	0.000
72	A	76	VAL	0	0.019	0.007	24.635	-0.184	-0.184	0.000	0.000	0.000	0.000
73	A	77	SER	0	0.015	0.007	27.859	0.017	0.017	0.000	0.000	0.000	0.000
74	A	78	ARG	1	0.906	0.965	20.343	13.617	13.617	0.000	0.000	0.000	0.000
75	A	79	ALA	0	0.011	-0.008	24.560	-0.327	-0.327	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.038	-0.013	25.515	0.039	0.039	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.905	-0.952	25.583	-11.246	-11.246	0.000	0.000	0.000	0.000
78	A	82	ALA	0	-0.051	-0.030	22.668	-0.060	-0.060	0.000	0.000	0.000	0.000
79	A	83	GLY	0	-0.023	-0.007	24.629	-0.218	-0.218	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.098	-0.049	21.165	-0.058	-0.058	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.036	-0.016	25.611	0.036	0.036	0.000	0.000	0.000	0.000
82	A	86	ASP	-1	-0.891	-0.939	28.875	-8.896	-8.896	0.000	0.000	0.000	0.000
83	A	87	ALA	0	0.045	0.002	32.596	0.025	0.025	0.000	0.000	0.000	0.000
84	A	88	ALA	0	-0.026	-0.009	34.350	0.184	0.184	0.000	0.000	0.000	0.000
85	A	89	HIS	0	-0.008	0.014	33.237	0.348	0.348	0.000	0.000	0.000	0.000
86	A	90	PRO	0	0.029	0.006	36.120	0.009	0.009	0.000	0.000	0.000	0.000
87	A	91	THR	0	-0.015	-0.020	34.518	0.208	0.208	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.006	0.011	32.549	-0.090	-0.090	0.000	0.000	0.000	0.000
89	A	93	ALA	0	0.037	0.017	35.382	-0.085	-0.085	0.000	0.000	0.000	0.000
90	A	94	VAL	0	0.000	0.008	36.581	0.080	0.080	0.000	0.000	0.000	0.000
91	A	95	VAL	0	0.008	0.005	30.605	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.904	-0.930	33.425	-8.762	-8.762	0.000	0.000	0.000	0.000
93	A	97	ALA	0	0.021	0.012	35.104	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	98	TRP	0	-0.046	-0.054	34.012	-0.119	-0.119	0.000	0.000	0.000	0.000
95	A	99	SER	0	-0.006	-0.025	31.525	-0.281	-0.281	0.000	0.000	0.000	0.000
96	A	100	SER	0	0.006	-0.006	33.056	-0.087	-0.087	0.000	0.000	0.000	0.000
97	A	101	LEU	0	-0.033	0.001	36.088	0.200	0.200	0.000	0.000	0.000	0.000
98	A	102	TYR	0	-0.094	-0.109	35.976	-0.298	-0.298	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.011	0.014	37.006	-0.082	-0.082	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.026	0.033	34.188	-0.093	-0.093	0.000	0.000	0.000	0.000
101	A	105	ALA	0	-0.030	0.001	32.225	-0.352	-0.352	0.000	0.000	0.000	0.000
102	A	106	PRO	0	-0.022	-0.002	30.675	-0.382	-0.382	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.002	-0.002	24.225	-0.120	-0.120	0.000	0.000	0.000	0.000
104	A	108	GLN	0	0.073	0.056	25.615	-0.361	-0.361	0.000	0.000	0.000	0.000
105	A	109	SER	0	-0.013	0.005	22.045	-0.706	-0.706	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.036	0.039	20.932	0.664	0.664	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.790	-0.895	20.126	-14.573	-14.573	0.000	0.000	0.000	0.000
108	A	112	PHE	0	0.022	0.019	18.616	0.656	0.656	0.000	0.000	0.000	0.000
109	A	113	ASP	-1	-0.759	-0.861	20.156	-13.016	-13.016	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.034	0.010	17.620	0.086	0.086	0.000	0.000	0.000	0.000
111	A	115	GLY	0	0.018	0.015	19.057	-0.100	-0.100	0.000	0.000	0.000	0.000
112	A	116	ARG	1	0.775	0.856	22.420	12.206	12.206	0.000	0.000	0.000	0.000
113	A	117	GLY	0	0.061	0.044	21.210	0.456	0.456	0.000	0.000	0.000	0.000
114	A	118	MET	0	0.011	0.012	22.227	-0.208	-0.208	0.000	0.000	0.000	0.000
115	A	119	ALA	0	-0.031	-0.004	23.612	0.479	0.479	0.000	0.000	0.000	0.000
116	A	120	LYS	1	0.858	0.903	24.739	11.379	11.379	0.000	0.000	0.000	0.000
117	A	121	THR	0	0.029	0.043	24.859	-0.522	-0.522	0.000	0.000	0.000	0.000
118	A	122	TRP	0	-0.078	-0.053	24.275	0.555	0.555	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.001	0.002	26.722	-0.198	-0.198	0.000	0.000	0.000	0.000
120	A	124	TYR	0	0.038	0.021	27.059	0.146	0.146	0.000	0.000	0.000	0.000
121	A	125	PHE	0	0.042	0.008	28.871	0.004	0.004	0.000	0.000	0.000	0.000
122	A	126	GLY	0	0.011	0.014	30.763	0.274	0.274	0.000	0.000	0.000	0.000
123	A	127	GLY	0	-0.002	-0.007	31.761	0.196	0.196	0.000	0.000	0.000	0.000
124	A	128	LEU	0	-0.045	-0.008	34.245	-0.131	-0.131	0.000	0.000	0.000	0.000
125	A	129	ARG	1	0.867	0.934	34.581	8.857	8.857	0.000	0.000	0.000	0.000
126	A	130	PRO	0	0.048	0.029	38.672	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.017	-0.001	41.088	-0.099	-0.099	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.926	-0.970	42.135	-6.592	-6.592	0.000	0.000	0.000	0.000
129	A	133	ASP	-1	-0.786	-0.855	40.944	-7.440	-7.440	0.000	0.000	0.000	0.000
130	A	134	ILE	0	-0.039	-0.012	36.866	-0.104	-0.104	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.002	-0.013	39.934	-0.045	-0.045	0.000	0.000	0.000	0.000
132	A	136	THR	0	-0.011	-0.023	42.547	0.119	0.119	0.000	0.000	0.000	0.000
133	A	137	VAL	0	0.002	0.020	39.894	0.107	0.107	0.000	0.000	0.000	0.000
134	A	138	PRO	0	0.013	-0.012	43.258	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	139	ALA	0	-0.025	0.001	40.866	0.074	0.074	0.000	0.000	0.000	0.000
136	A	140	LEU	0	-0.029	-0.001	39.677	-0.100	-0.100	0.000	0.000	0.000	0.000
137	A	141	PRO	0	0.038	0.023	43.435	0.187	0.187	0.000	0.000	0.000	0.000
138	A	142	ALA	0	0.028	-0.002	46.496	-0.048	-0.048	0.000	0.000	0.000	0.000
139	A	143	SER	0	-0.058	-0.031	46.871	0.038	0.038	0.000	0.000	0.000	0.000
140	A	144	VAL	0	0.031	0.006	41.665	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	145	GLN	0	-0.024	0.002	44.980	0.070	0.070	0.000	0.000	0.000	0.000
142	A	146	ALA	0	-0.036	-0.014	46.586	0.043	0.043	0.000	0.000	0.000	0.000
143	A	147	ARG	1	0.814	0.887	44.596	7.011	7.011	0.000	0.000	0.000	0.000
144	A	148	LEU	0	0.022	0.032	45.054	-0.044	-0.044	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.912	0.938	46.459	6.208	6.208	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.827	-0.898	46.808	-6.476	-6.476	0.000	0.000	0.000	0.000
147	A	151	PHE	0	0.004	-0.006	41.552	-0.038	-0.038	0.000	0.000	0.000	0.000
148	A	152	LEU	0	0.006	0.005	45.132	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	153	ALA	0	-0.022	-0.007	47.556	0.048	0.048	0.000	0.000	0.000	0.000
150	A	154	LEU	0	-0.032	-0.012	45.096	0.070	0.070	0.000	0.000	0.000	0.000
151	A	155	GLY	0	0.034	0.025	45.430	-0.111	-0.111	0.000	0.000	0.000	0.000
152	A	156	LEU	0	-0.048	-0.017	40.138	-0.152	-0.152	0.000	0.000	0.000	0.000
153	A	157	ALA	0	0.013	-0.008	42.572	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	158	HIS	0	0.055	0.026	39.063	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	159	VAL	0	-0.005	0.001	35.217	-0.137	-0.137	0.000	0.000	0.000	0.000
156	A	160	ARG	1	0.857	0.911	28.982	10.120	10.120	0.000	0.000	0.000	0.000
157	A	161	PHE	0	-0.010	-0.017	26.612	-0.226	-0.226	0.000	0.000	0.000	0.000
158	A	162	ALA	0	0.004	0.013	30.831	0.343	0.343	0.000	0.000	0.000	0.000
159	A	163	ALA	0	-0.025	-0.002	27.832	-0.304	-0.304	0.000	0.000	0.000	0.000
160	A	164	VAL	0	0.017	0.009	29.497	0.263	0.263	0.000	0.000	0.000	0.000
161	A	165	ASP	-1	-0.808	-0.897	29.489	-10.692	-10.692	0.000	0.000	0.000	0.000
162	A	166	TRP	0	0.057	0.001	27.563	0.570	0.570	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.834	0.906	25.825	11.614	11.614	0.000	0.000	0.000	0.000
164	A	168	HIS	0	-0.045	-0.035	31.205	0.347	0.347	0.000	0.000	0.000	0.000
165	A	169	HIS	1	0.836	0.929	34.611	8.415	8.415	0.000	0.000	0.000	0.000
166	A	170	SER	0	0.051	0.023	34.738	0.164	0.164	0.000	0.000	0.000	0.000
167	A	171	ALA	0	0.024	0.006	33.482	-0.297	-0.297	0.000	0.000	0.000	0.000
168	A	172	ASN	0	-0.016	0.018	31.009	0.349	0.349	0.000	0.000	0.000	0.000
169	A	173	VAL	0	0.026	0.016	32.313	-0.305	-0.305	0.000	0.000	0.000	0.000
170	A	174	TYR	0	-0.031	-0.018	28.218	0.021	0.021	0.000	0.000	0.000	0.000
171	A	175	PHE	0	0.037	0.002	33.675	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	176	ARG	1	0.759	0.872	31.845	9.010	9.010	0.000	0.000	0.000	0.000
173	A	177	GLY	0	0.022	0.023	37.073	0.191	0.191	0.000	0.000	0.000	0.000
174	A	178	LYS	1	0.963	0.986	39.736	6.681	6.681	0.000	0.000	0.000	0.000
175	A	179	GLY	0	-0.016	-0.003	41.532	0.088	0.088	0.000	0.000	0.000	0.000
176	A	180	PRO	0	-0.040	-0.036	41.155	0.112	0.112	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.028	0.010	38.827	0.135	0.135	0.000	0.000	0.000	0.000
178	A	182	ASP	-1	-0.816	-0.898	41.797	-6.814	-6.814	0.000	0.000	0.000	0.000
179	A	183	THR	0	0.044	-0.007	44.266	-0.119	-0.119	0.000	0.000	0.000	0.000
180	A	184	VAL	0	-0.035	-0.012	45.865	0.014	0.014	0.000	0.000	0.000	0.000
181	A	185	GLN	0	-0.017	-0.024	43.585	0.148	0.148	0.000	0.000	0.000	0.000
182	A	186	PHE	0	0.012	0.002	38.666	-0.063	-0.063	0.000	0.000	0.000	0.000
183	A	187	ALA	0	-0.002	-0.004	43.146	-0.055	-0.055	0.000	0.000	0.000	0.000
184	A	188	ARG	1	0.908	0.955	45.829	6.357	6.357	0.000	0.000	0.000	0.000
185	A	189	ILE	0	0.026	0.016	40.241	0.004	0.004	0.000	0.000	0.000	0.000
186	A	190	HIS	0	-0.025	-0.002	40.605	0.018	0.018	0.000	0.000	0.000	0.000
187	A	191	ALA	0	0.028	0.021	42.654	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	192	LEU	0	-0.026	-0.003	42.228	0.091	0.091	0.000	0.000	0.000	0.000
189	A	193	SER	0	-0.032	-0.007	41.007	0.000	0.000	0.000	0.000	0.000	0.000
190	A	194	GLY	0	0.025	0.007	42.797	0.018	0.018	0.000	0.000	0.000	0.000
191	A	195	SER	0	-0.066	-0.038	42.206	0.037	0.037	0.000	0.000	0.000	0.000
192	A	196	THR	0	0.017	-0.010	44.273	0.137	0.137	0.000	0.000	0.000	0.000
193	A	197	PRO	0	0.001	0.005	44.144	-0.158	-0.158	0.000	0.000	0.000	0.000
194	A	198	PRO	0	0.002	0.018	41.454	0.067	0.067	0.000	0.000	0.000	0.000
195	A	199	ALA	0	0.005	-0.004	43.735	0.134	0.134	0.000	0.000	0.000	0.000
196	A	200	ALA	0	0.048	0.020	43.645	-0.158	-0.158	0.000	0.000	0.000	0.000
197	A	201	HIS	0	0.090	0.041	42.488	-0.099	-0.099	0.000	0.000	0.000	0.000
198	A	202	VAL	0	-0.048	-0.009	38.252	-0.247	-0.247	0.000	0.000	0.000	0.000
199	A	203	VAL	0	0.016	0.011	39.106	-0.191	-0.191	0.000	0.000	0.000	0.000
200	A	204	GLU	-1	-0.892	-0.960	40.346	-7.293	-7.293	0.000	0.000	0.000	0.000
201	A	205	GLU	-1	-0.813	-0.879	35.037	-9.228	-9.228	0.000	0.000	0.000	0.000
202	A	206	VAL	0	-0.003	-0.003	35.779	-0.210	-0.210	0.000	0.000	0.000	0.000
203	A	207	LEU	0	-0.020	-0.023	36.330	-0.135	-0.135	0.000	0.000	0.000	0.000
204	A	208	ALA	0	-0.029	-0.007	37.235	-0.050	-0.050	0.000	0.000	0.000	0.000
205	A	209	TYR	0	-0.077	-0.062	30.162	-0.115	-0.115	0.000	0.000	0.000	0.000
206	A	210	MET	0	-0.088	-0.024	32.724	-0.288	-0.288	0.000	0.000	0.000	0.000
207	A	211	PRO	0	0.010	0.025	32.599	0.097	0.097	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.806	-0.890	34.937	-7.378	-7.378	0.000	0.000	0.000	0.000
209	A	213	ASP	-1	-0.744	-0.836	37.300	-7.674	-7.674	0.000	0.000	0.000	0.000
210	A	214	TYR	0	0.043	0.022	35.627	-0.283	-0.283	0.000	0.000	0.000	0.000
211	A	215	SER	0	-0.005	-0.015	32.509	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	216	VAL	0	-0.030	-0.012	34.612	0.022	0.022	0.000	0.000	0.000	0.000
213	A	217	ALA	0	-0.029	-0.005	31.988	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	218	ILE	0	0.008	0.000	34.089	0.128	0.128	0.000	0.000	0.000	0.000
215	A	219	THR	0	-0.072	-0.047	34.015	-0.151	-0.151	0.000	0.000	0.000	0.000
216	A	220	LEU	0	-0.003	-0.003	36.310	0.238	0.238	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.799	-0.893	37.998	-7.890	-7.890	0.000	0.000	0.000	0.000
218	A	222	LEU	0	-0.014	-0.020	36.074	0.155	0.155	0.000	0.000	0.000	0.000
219	A	223	HIS	0	-0.051	-0.030	40.431	0.008	0.008	0.000	0.000	0.000	0.000
220	A	224	SER	0	-0.005	-0.032	43.619	0.136	0.136	0.000	0.000	0.000	0.000
221	A	225	GLY	0	0.030	0.028	43.701	0.151	0.151	0.000	0.000	0.000	0.000
222	A	226	ASP	-1	-0.884	-0.908	43.399	-6.912	-6.912	0.000	0.000	0.000	0.000
223	A	227	ILE	0	-0.004	-0.006	40.139	-0.203	-0.203	0.000	0.000	0.000	0.000
224	A	228	GLU	-1	-0.930	-0.959	38.561	-7.922	-7.922	0.000	0.000	0.000	0.000
225	A	229	ARG	1	0.790	0.870	33.667	8.887	8.887	0.000	0.000	0.000	0.000
226	A	230	VAL	0	0.002	0.014	36.548	0.013	0.013	0.000	0.000	0.000	0.000
227	A	231	CYS	-1	-0.797	-0.808	31.341	-10.347	-10.347	0.000	0.000	0.000	0.000
228	A	232	PHE	0	0.088	0.047	33.978	0.092	0.092	0.000	0.000	0.000	0.000
229	A	233	TYR	0	0.029	-0.015	28.207	-0.067	-0.067	0.000	0.000	0.000	0.000
230	A	234	ALA	0	0.020	0.026	29.129	0.185	0.185	0.000	0.000	0.000	0.000
231	A	235	LEU	0	0.005	-0.011	24.543	-0.463	-0.463	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.914	0.952	21.147	13.963	13.963	0.000	0.000	0.000	0.000
233	A	237	VAL	0	-0.007	0.017	23.385	0.233	0.233	0.000	0.000	0.000	0.000
234	A	238	PRO	0	0.044	0.028	23.067	-0.693	-0.693	0.000	0.000	0.000	0.000
235	A	239	LYS	1	0.922	0.931	18.822	16.805	16.805	0.000	0.000	0.000	0.000
236	A	240	ASN	0	-0.056	-0.027	23.938	0.127	0.127	0.000	0.000	0.000	0.000
237	A	241	ALA	0	0.024	0.019	27.133	0.456	0.456	0.000	0.000	0.000	0.000
238	A	242	LEU	0	-0.005	0.019	24.006	0.109	0.109	0.000	0.000	0.000	0.000
239	A	243	PRO	0	-0.003	0.028	28.373	0.252	0.252	0.000	0.000	0.000	0.000
240	A	244	ARG	1	0.761	0.828	30.658	8.333	8.333	0.000	0.000	0.000	0.000
241	A	245	ILE	0	0.006	0.018	25.990	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	246	PRO	0	0.007	-0.006	29.389	0.026	0.026	0.000	0.000	0.000	0.000
243	A	247	THR	0	0.041	0.013	27.987	-0.436	-0.436	0.000	0.000	0.000	0.000
244	A	248	ARG	1	0.817	0.902	23.782	12.311	12.311	0.000	0.000	0.000	0.000
245	A	249	ILE	0	0.015	0.009	23.974	-0.582	-0.582	0.000	0.000	0.000	0.000
246	A	250	ALA	0	0.012	0.002	23.373	-0.546	-0.546	0.000	0.000	0.000	0.000
247	A	251	ARG	1	0.868	0.922	21.228	13.761	13.761	0.000	0.000	0.000	0.000
248	A	252	PHE	0	0.002	0.001	18.091	-0.785	-0.785	0.000	0.000	0.000	0.000
249	A	253	LEU	0	-0.005	-0.008	18.474	-0.932	-0.932	0.000	0.000	0.000	0.000
250	A	254	GLU	-1	-0.963	-0.964	18.805	-16.770	-16.770	0.000	0.000	0.000	0.000
251	A	255	VAL	0	-0.048	-0.039	16.185	-0.865	-0.865	0.000	0.000	0.000	0.000
252	A	256	ALA	0	0.009	0.022	14.161	-1.321	-1.321	0.000	0.000	0.000	0.000
253	A	257	PRO	0	-0.016	0.011	9.525	0.602	0.602	0.000	0.000	0.000	0.000
254	A	258	SER	0	0.044	0.016	11.628	0.513	0.513	0.000	0.000	0.000	0.000
255	A	259	HIS	0	-0.045	-0.022	6.726	-1.034	-1.034	0.000	0.000	0.000	0.000
256	A	260	ASP	-1	-0.783	-0.878	8.952	-22.777	-22.777	0.000	0.000	0.000	0.000
257	A	261	VAL	0	-0.034	-0.021	11.662	0.400	0.400	0.000	0.000	0.000	0.000
258	A	262	GLU	-1	-0.899	-0.947	13.431	-13.377	-13.377	0.000	0.000	0.000	0.000
259	A	263	GLU	-1	-0.816	-0.876	16.042	-17.521	-17.521	0.000	0.000	0.000	0.000
260	A	264	CYS	0	-0.037	-0.017	16.955	1.439	1.439	0.000	0.000	0.000	0.000
261	A	265	ASN	0	-0.007	-0.007	18.618	-1.221	-1.221	0.000	0.000	0.000	0.000
262	A	266	VAL	0	-0.017	-0.005	21.178	0.567	0.567	0.000	0.000	0.000	0.000
263	A	267	ILE	0	-0.002	-0.001	24.027	-0.226	-0.226	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.035	0.006	27.052	0.222	0.222	0.000	0.000	0.000	0.000
265	A	269	TRP	0	-0.023	-0.006	29.585	-0.200	-0.200	0.000	0.000	0.000	0.000
266	A	270	SER	0	-0.017	-0.005	31.660	0.278	0.278	0.000	0.000	0.000	0.000
267	A	271	PHE	0	0.040	0.008	33.624	0.039	0.039	0.000	0.000	0.000	0.000
268	A	272	GLY	0	0.063	0.005	37.385	-0.028	-0.028	0.000	0.000	0.000	0.000
269	A	273	ARG	1	0.865	0.935	39.024	7.300	7.300	0.000	0.000	0.000	0.000
270	A	274	SER	0	-0.028	-0.001	37.716	0.026	0.026	0.000	0.000	0.000	0.000
271	A	275	GLY	0	-0.017	-0.001	37.696	-0.077	-0.077	0.000	0.000	0.000	0.000
272	A	276	ASP	-1	-0.840	-0.905	36.349	-8.372	-8.372	0.000	0.000	0.000	0.000
273	A	277	TYR	0	-0.061	-0.040	29.912	-0.243	-0.243	0.000	0.000	0.000	0.000
274	A	278	VAL	0	0.023	0.015	27.977	0.036	0.036	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.745	0.789	26.369	10.439	10.439	0.000	0.000	0.000	0.000
276	A	280	ALA	0	-0.005	-0.002	23.253	0.194	0.194	0.000	0.000	0.000	0.000
277	A	281	GLU	-1	-0.819	-0.901	20.377	-13.791	-13.791	0.000	0.000	0.000	0.000
278	A	282	ARG	1	0.778	0.871	15.183	19.187	19.187	0.000	0.000	0.000	0.000
279	A	283	SER	0	0.061	0.022	14.256	0.028	0.028	0.000	0.000	0.000	0.000
280	A	284	TYR	0	-0.110	-0.064	6.347	-0.985	-0.985	0.000	0.000	0.000	0.000
281	A	285	THR	0	0.032	0.001	6.944	-2.086	-2.086	0.000	0.000	0.000	0.000
282	A	286	GLY	0	0.083	0.058	10.083	1.628	1.628	0.000	0.000	0.000	0.000
283	A	287	ASN	0	-0.048	-0.030	12.094	1.536	1.536	0.000	0.000	0.000	0.000
284	A	288	MET	0	0.021	-0.001	14.645	0.902	0.902	0.000	0.000	0.000	0.000
285	A	289	ALA	0	0.017	0.007	17.206	0.848	0.848	0.000	0.000	0.000	0.000
286	A	290	GLU	-1	-0.840	-0.909	18.462	-15.201	-15.201	0.000	0.000	0.000	0.000
287	A	291	ILE	0	-0.005	-0.003	19.107	0.696	0.696	0.000	0.000	0.000	0.000
288	A	292	LEU	0	-0.011	-0.006	21.213	0.734	0.734	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.035	0.020	23.264	0.602	0.602	0.000	0.000	0.000	0.000
290	A	294	GLY	0	0.012	0.008	24.027	0.509	0.509	0.000	0.000	0.000	0.000
291	A	295	TRP	0	-0.033	-0.020	22.762	0.282	0.282	0.000	0.000	0.000	0.000
292	A	296	ASN	0	0.025	0.026	27.457	0.277	0.277	0.000	0.000	0.000	0.000
293	A	297	CYS	0	-0.069	-0.011	26.032	0.471	0.471	0.000	0.000	0.000	0.000
294	A	298	PHE	0	0.048	0.030	28.608	0.019	0.019	0.000	0.000	0.000	0.000
295	A	299	PHE	0	-0.002	-0.009	23.334	-0.317	-0.317	0.000	0.000	0.000	0.000
296	A	300	HIS	0	0.004	-0.007	27.347	0.179	0.179	0.000	0.000	0.000	0.000
297	A	301	GLY	0	-0.006	0.001	28.588	-0.215	-0.215	0.000	0.000	0.000	0.000
298	A	302	GLU	-1	-0.928	-0.957	26.699	-11.186	-11.186	0.000	0.000	0.000	0.000
299	A	303	GLU	-1	-0.915	-0.969	31.377	-8.157	-8.157	0.000	0.000	0.000	0.000
300	A	304	GLY	0	-0.011	-0.015	33.440	-0.161	-0.161	0.000	0.000	0.000	0.000
301	A	305	ARG	1	0.845	0.913	34.700	7.693	7.693	0.000	0.000	0.000	0.000
302	A	306	ASP	-1	-0.782	-0.900	36.253	-8.734	-8.734	0.000	0.000	0.000	0.000
303	A	307	HIS	0	-0.008	-0.025	37.510	0.412	0.412	0.000	0.000	0.000	0.000
304	A	308	ASP	-1	-0.890	-0.928	36.896	-8.101	-8.101	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.039	-0.031	38.704	0.190	0.190	0.000	0.000	0.000	0.000
306	A	310	ARG	1	0.727	0.819	40.779	7.742	7.742	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.011	0.016	43.261	0.189	0.189	0.000	0.000	0.000	0.000
308	A	312	LEU	0	-0.043	-0.030	40.782	0.153	0.153	0.000	0.000	0.000	0.000
309	A	313	HIS	0	-0.084	-0.039	43.145	0.206	0.206	0.000	0.000	0.000	0.000
310	A	314	GLN	0	-0.107	-0.038	46.695	0.026	0.026	0.000	0.000	0.000	0.000
311	A	315	HIS	-1	-0.967	-0.966	49.038	-6.038	-6.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:PRO)