FMO DATABASE

FMODB ID: NL4VQ

Calculation Name: 4YOM-B-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

Ligand 3-letter code: EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4YOM

Chain ID: B

ChEMBL ID:

UniProt ID: Q69Z98

Base Structure: X-ray

Registration Date: 2025-10-05

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	332
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5266999.196405
FMO2-HF: Nuclear repulsion	5132597.533236
FMO2-HF: Total energy	-134401.663169
FMO2-MP2: Total energy	-134791.19533

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:13:HIS)

Summations of interaction energy for fragment #1(A:13:HIS)

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.
33.644	35.053	-0.016	-0.557	-0.837	-0.001

Interaction energy analysis for fragmet #1(A:13:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.880 / q_NPA : 0.928

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	15	GLN	0	0.024	0.016	3.830	2.269	3.678	-0.016	-0.557	-0.837	-0.001
4	A	16	TYR	0	0.021	0.000	6.145	1.851	1.851	0.000	0.000	0.000	0.000
5	A	17	VAL	0	0.003	0.017	9.576	0.304	0.304	0.000	0.000	0.000	0.000
6	A	18	GLY	0	0.092	0.044	13.301	1.025	1.025	0.000	0.000	0.000	0.000
7	A	19	PRO	0	-0.015	-0.006	12.945	-1.464	-1.464	0.000	0.000	0.000	0.000
8	A	20	TYR	0	0.018	0.001	13.904	-0.193	-0.193	0.000	0.000	0.000	0.000
9	A	21	ARG	1	0.855	0.921	7.177	25.845	25.845	0.000	0.000	0.000	0.000
10	A	22	LEU	0	-0.029	-0.018	9.312	1.945	1.945	0.000	0.000	0.000	0.000
11	A	23	GLU	-1	-0.808	-0.887	8.743	-31.137	-31.137	0.000	0.000	0.000	0.000
12	A	24	LYS	1	0.935	0.961	10.578	16.338	16.338	0.000	0.000	0.000	0.000
13	A	25	THR	0	-0.039	-0.029	12.486	-0.148	-0.148	0.000	0.000	0.000	0.000
14	A	26	LEU	0	-0.066	-0.035	15.187	0.249	0.249	0.000	0.000	0.000	0.000
15	A	27	GLY	0	0.079	0.050	18.748	0.839	0.839	0.000	0.000	0.000	0.000
16	A	28	LYS	1	0.950	0.953	15.995	16.630	16.630	0.000	0.000	0.000	0.000
17	A	29	GLY	0	0.051	0.045	20.525	0.453	0.453	0.000	0.000	0.000	0.000
18	A	30	GLN	0	0.057	0.024	23.071	-0.122	-0.122	0.000	0.000	0.000	0.000
19	A	31	THR	0	-0.022	-0.002	25.521	-0.142	-0.142	0.000	0.000	0.000	0.000
20	A	32	GLY	0	0.035	0.001	22.717	-0.137	-0.137	0.000	0.000	0.000	0.000
21	A	33	LEU	0	-0.088	-0.029	14.490	-0.359	-0.359	0.000	0.000	0.000	0.000
22	A	34	VAL	0	0.024	0.014	18.829	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	35	LYS	1	0.902	0.946	9.825	27.395	27.395	0.000	0.000	0.000	0.000
24	A	36	LEU	0	0.008	0.017	14.702	1.009	1.009	0.000	0.000	0.000	0.000
25	A	37	GLY	0	0.012	0.005	13.695	-1.923	-1.923	0.000	0.000	0.000	0.000
26	A	38	ILE	0	-0.036	-0.025	12.843	1.411	1.411	0.000	0.000	0.000	0.000
27	A	39	HIS	0	0.042	0.043	13.619	-1.625	-1.625	0.000	0.000	0.000	0.000
28	A	40	CYS	0	-0.057	-0.035	12.536	0.679	0.679	0.000	0.000	0.000	0.000
29	A	41	VAL	0	0.020	0.016	14.182	-0.060	-0.060	0.000	0.000	0.000	0.000
30	A	42	THR	0	0.026	-0.011	17.626	0.535	0.535	0.000	0.000	0.000	0.000
31	A	43	CYS	0	-0.034	-0.013	16.632	0.246	0.246	0.000	0.000	0.000	0.000
32	A	44	GLN	0	-0.009	0.005	17.697	0.333	0.333	0.000	0.000	0.000	0.000
33	A	45	LYS	1	0.939	0.967	18.155	14.087	14.087	0.000	0.000	0.000	0.000
34	A	46	VAL	0	0.018	0.021	17.477	0.656	0.656	0.000	0.000	0.000	0.000
35	A	47	ALA	0	0.010	0.009	18.401	-0.925	-0.925	0.000	0.000	0.000	0.000
36	A	48	ILE	0	-0.008	-0.012	15.027	0.220	0.220	0.000	0.000	0.000	0.000
37	A	49	LYS	1	0.859	0.928	18.075	11.803	11.803	0.000	0.000	0.000	0.000
38	A	50	ILE	0	-0.054	-0.025	14.258	-0.179	-0.179	0.000	0.000	0.000	0.000
39	A	51	VAL	0	0.023	0.007	18.564	0.394	0.394	0.000	0.000	0.000	0.000
40	A	52	ASN	0	-0.058	-0.043	20.158	0.184	0.184	0.000	0.000	0.000	0.000
41	A	53	ARG	1	0.869	0.908	21.491	13.284	13.284	0.000	0.000	0.000	0.000
42	A	54	GLU	-1	-0.847	-0.894	20.825	-14.502	-14.502	0.000	0.000	0.000	0.000
43	A	55	LYS	1	0.899	0.947	24.314	11.851	11.851	0.000	0.000	0.000	0.000
44	A	56	LEU	0	-0.016	0.015	25.679	0.419	0.419	0.000	0.000	0.000	0.000
45	A	57	SER	0	0.011	0.009	28.400	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	58	GLU	-1	-0.784	-0.918	28.422	-10.889	-10.889	0.000	0.000	0.000	0.000
47	A	59	SER	0	-0.033	-0.012	31.341	0.090	0.090	0.000	0.000	0.000	0.000
48	A	60	VAL	0	-0.039	-0.016	30.874	0.204	0.204	0.000	0.000	0.000	0.000
49	A	61	LEU	0	0.015	0.003	26.381	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	62	MET	0	0.014	0.015	29.876	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	63	LYS	1	0.947	0.974	32.282	8.383	8.383	0.000	0.000	0.000	0.000
52	A	64	VAL	0	0.013	0.004	28.992	0.083	0.083	0.000	0.000	0.000	0.000
53	A	65	GLU	-1	-0.816	-0.900	28.747	-10.678	-10.678	0.000	0.000	0.000	0.000
54	A	66	ARG	1	0.827	0.899	30.329	8.237	8.237	0.000	0.000	0.000	0.000
55	A	67	GLU	-1	-0.862	-0.936	33.729	-8.555	-8.555	0.000	0.000	0.000	0.000
56	A	68	ILE	0	-0.023	-0.029	27.121	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	69	ALA	0	-0.001	-0.001	30.969	-0.069	-0.069	0.000	0.000	0.000	0.000
58	A	70	ILE	0	-0.002	0.011	32.250	0.114	0.114	0.000	0.000	0.000	0.000
59	A	71	LEU	0	-0.023	-0.021	31.858	0.053	0.053	0.000	0.000	0.000	0.000
60	A	72	LYS	1	0.856	0.937	26.233	11.315	11.315	0.000	0.000	0.000	0.000
61	A	73	LEU	0	-0.019	-0.005	30.922	-0.092	-0.092	0.000	0.000	0.000	0.000
62	A	74	ILE	0	-0.017	0.012	34.169	0.219	0.219	0.000	0.000	0.000	0.000
63	A	75	GLU	-1	-0.855	-0.921	32.627	-9.836	-9.836	0.000	0.000	0.000	0.000
64	A	76	HIS	0	0.020	0.015	35.361	0.088	0.088	0.000	0.000	0.000	0.000
65	A	77	PRO	0	0.026	0.005	35.550	-0.278	-0.278	0.000	0.000	0.000	0.000
66	A	78	HIS	0	-0.029	-0.011	35.760	0.059	0.059	0.000	0.000	0.000	0.000
67	A	79	VAL	0	0.003	0.018	32.715	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	80	LEU	0	-0.058	-0.016	26.107	-0.073	-0.073	0.000	0.000	0.000	0.000
69	A	81	LYS	1	0.884	0.934	27.289	10.510	10.510	0.000	0.000	0.000	0.000
70	A	82	LEU	0	0.003	0.007	25.268	-0.522	-0.522	0.000	0.000	0.000	0.000
71	A	83	HIS	0	-0.063	-0.040	22.808	0.605	0.605	0.000	0.000	0.000	0.000
72	A	84	ASP	-1	-0.847	-0.942	21.252	-13.234	-13.234	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.026	-0.011	21.852	-0.260	-0.260	0.000	0.000	0.000	0.000
74	A	86	TYR	0	0.011	0.019	16.921	-0.505	-0.505	0.000	0.000	0.000	0.000
75	A	87	GLU	-1	-0.799	-0.890	19.209	-13.088	-13.088	0.000	0.000	0.000	0.000
76	A	88	ASN	0	-0.030	-0.018	14.307	0.163	0.163	0.000	0.000	0.000	0.000
77	A	89	LYS	1	0.985	0.968	18.156	14.463	14.463	0.000	0.000	0.000	0.000
78	A	90	LYS	1	0.869	0.946	16.016	16.957	16.957	0.000	0.000	0.000	0.000
79	A	91	TYR	0	-0.022	-0.012	14.990	0.587	0.587	0.000	0.000	0.000	0.000
80	A	92	LEU	0	0.055	0.038	18.769	-0.082	-0.082	0.000	0.000	0.000	0.000
81	A	93	TYR	0	-0.043	-0.036	12.987	-0.511	-0.511	0.000	0.000	0.000	0.000
82	A	94	LEU	0	0.054	0.027	18.672	0.218	0.218	0.000	0.000	0.000	0.000
83	A	95	VAL	0	-0.033	-0.014	18.218	-0.540	-0.540	0.000	0.000	0.000	0.000
84	A	96	LEU	0	0.042	0.014	20.844	0.743	0.743	0.000	0.000	0.000	0.000
85	A	97	GLU	-1	-0.767	-0.875	22.311	-11.413	-11.413	0.000	0.000	0.000	0.000
86	A	98	HIS	0	-0.080	-0.033	21.311	-0.227	-0.227	0.000	0.000	0.000	0.000
87	A	99	VAL	0	0.045	0.021	23.396	0.365	0.365	0.000	0.000	0.000	0.000
88	A	100	SER	0	-0.054	-0.045	24.888	-0.296	-0.296	0.000	0.000	0.000	0.000
89	A	101	GLY	0	0.040	0.032	26.485	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	102	GLY	0	-0.034	-0.003	27.589	0.218	0.218	0.000	0.000	0.000	0.000
91	A	103	GLU	-1	-0.880	-0.954	28.581	-10.531	-10.531	0.000	0.000	0.000	0.000
92	A	104	LEU	0	-0.003	-0.015	31.098	0.232	0.232	0.000	0.000	0.000	0.000
93	A	105	PHE	0	0.018	-0.013	34.035	0.304	0.304	0.000	0.000	0.000	0.000
94	A	106	ASP	-1	-0.805	-0.885	29.981	-10.156	-10.156	0.000	0.000	0.000	0.000
95	A	107	TYR	0	-0.107	-0.073	33.449	0.188	0.188	0.000	0.000	0.000	0.000
96	A	108	LEU	0	-0.015	0.004	36.336	0.208	0.208	0.000	0.000	0.000	0.000
97	A	109	VAL	0	0.014	0.001	35.405	0.215	0.215	0.000	0.000	0.000	0.000
98	A	110	LYS	1	0.867	0.935	32.274	9.461	9.461	0.000	0.000	0.000	0.000
99	A	111	LYS	1	0.827	0.921	38.355	7.540	7.540	0.000	0.000	0.000	0.000
100	A	112	GLY	0	-0.003	0.028	41.045	0.215	0.215	0.000	0.000	0.000	0.000
101	A	113	ARG	1	0.861	0.915	42.688	6.517	6.517	0.000	0.000	0.000	0.000
102	A	114	LEU	0	0.011	0.014	40.923	0.006	0.006	0.000	0.000	0.000	0.000
103	A	115	THR	0	0.013	0.013	44.883	0.184	0.184	0.000	0.000	0.000	0.000
104	A	116	PRO	0	0.050	0.009	47.405	-0.094	-0.094	0.000	0.000	0.000	0.000
105	A	117	LYS	1	0.973	0.976	49.125	5.966	5.966	0.000	0.000	0.000	0.000
106	A	118	GLU	-1	-0.785	-0.868	42.565	-7.390	-7.390	0.000	0.000	0.000	0.000
107	A	119	ALA	0	0.049	0.018	44.101	-0.147	-0.147	0.000	0.000	0.000	0.000
108	A	120	ARG	1	0.849	0.921	44.814	6.054	6.054	0.000	0.000	0.000	0.000
109	A	121	LYS	1	0.910	0.973	39.840	7.816	7.816	0.000	0.000	0.000	0.000
110	A	122	PHE	0	0.016	-0.005	37.990	-0.063	-0.063	0.000	0.000	0.000	0.000
111	A	123	PHE	0	0.041	0.005	41.532	-0.085	-0.085	0.000	0.000	0.000	0.000
112	A	124	ARG	1	0.807	0.881	43.979	6.413	6.413	0.000	0.000	0.000	0.000
113	A	125	GLN	0	-0.033	-0.011	39.015	-0.169	-0.169	0.000	0.000	0.000	0.000
114	A	126	ILE	0	0.024	0.006	38.555	-0.118	-0.118	0.000	0.000	0.000	0.000
115	A	127	ILE	0	-0.005	-0.007	40.542	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	128	SER	0	0.010	0.010	42.365	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	129	ALA	0	0.025	0.008	37.771	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	130	LEU	0	-0.050	-0.024	39.657	-0.056	-0.056	0.000	0.000	0.000	0.000
119	A	131	ASP	-1	-0.857	-0.925	41.452	-6.834	-6.834	0.000	0.000	0.000	0.000
120	A	132	PHE	0	0.042	0.029	38.020	0.067	0.067	0.000	0.000	0.000	0.000
121	A	133	CYS	0	-0.018	0.003	36.975	-0.095	-0.095	0.000	0.000	0.000	0.000
122	A	134	HIS	0	-0.041	-0.039	39.957	0.218	0.218	0.000	0.000	0.000	0.000
123	A	135	SER	0	-0.061	-0.035	43.172	0.059	0.059	0.000	0.000	0.000	0.000
124	A	136	HIS	0	0.021	0.003	40.092	0.176	0.176	0.000	0.000	0.000	0.000
125	A	137	SER	0	-0.012	-0.015	40.550	-0.174	-0.174	0.000	0.000	0.000	0.000
126	A	138	ILE	0	0.005	0.013	35.904	-0.110	-0.110	0.000	0.000	0.000	0.000
127	A	139	CYS	0	-0.054	-0.032	38.510	0.238	0.238	0.000	0.000	0.000	0.000
128	A	140	HIS	0	-0.027	-0.035	32.827	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	141	ARG	1	0.847	0.905	35.594	7.996	7.996	0.000	0.000	0.000	0.000
130	A	142	ASP	-1	-0.817	-0.891	33.097	-9.282	-9.282	0.000	0.000	0.000	0.000
131	A	143	LEU	0	0.004	0.017	34.421	-0.257	-0.257	0.000	0.000	0.000	0.000
132	A	144	LYS	1	0.818	0.896	31.064	10.179	10.179	0.000	0.000	0.000	0.000
133	A	145	PRO	0	-0.006	-0.006	33.669	-0.086	-0.086	0.000	0.000	0.000	0.000
134	A	146	GLU	-1	-0.764	-0.889	28.649	-9.961	-9.961	0.000	0.000	0.000	0.000
135	A	147	ASN	0	-0.094	-0.042	29.126	-0.125	-0.125	0.000	0.000	0.000	0.000
136	A	148	LEU	0	-0.029	-0.014	31.259	0.068	0.068	0.000	0.000	0.000	0.000
137	A	149	LEU	0	0.029	0.017	26.644	0.016	0.016	0.000	0.000	0.000	0.000
138	A	150	LEU	0	-0.033	-0.006	30.330	0.402	0.402	0.000	0.000	0.000	0.000
139	A	151	ASP	-1	-0.743	-0.866	29.857	-9.586	-9.586	0.000	0.000	0.000	0.000
140	A	152	GLU	-1	-0.920	-0.972	30.120	-10.119	-10.119	0.000	0.000	0.000	0.000
141	A	153	ARG	1	0.888	0.943	31.744	9.039	9.039	0.000	0.000	0.000	0.000
142	A	154	ASN	0	-0.028	-0.005	34.328	0.092	0.092	0.000	0.000	0.000	0.000
143	A	155	ASN	0	-0.066	-0.047	35.330	0.593	0.593	0.000	0.000	0.000	0.000
144	A	156	ILE	0	-0.011	-0.001	34.367	-0.262	-0.262	0.000	0.000	0.000	0.000
145	A	157	ARG	1	0.783	0.867	30.645	9.965	9.965	0.000	0.000	0.000	0.000
146	A	158	ILE	0	-0.014	-0.010	31.357	-0.233	-0.233	0.000	0.000	0.000	0.000
147	A	159	ALA	0	0.028	0.019	27.935	-0.093	-0.093	0.000	0.000	0.000	0.000
148	A	160	ASP	-1	-0.802	-0.919	27.533	-11.252	-11.252	0.000	0.000	0.000	0.000
149	A	161	PHE	0	0.073	0.035	30.036	0.218	0.218	0.000	0.000	0.000	0.000
150	A	162	GLY	0	0.042	0.031	31.761	-0.254	-0.254	0.000	0.000	0.000	0.000
151	A	163	MET	0	-0.056	-0.018	26.938	-0.320	-0.320	0.000	0.000	0.000	0.000
152	A	164	ALA	0	0.020	0.024	29.879	-0.220	-0.220	0.000	0.000	0.000	0.000
153	A	165	SER	0	-0.022	-0.025	31.873	0.000	0.000	0.000	0.000	0.000	0.000
154	A	166	LEU	0	-0.011	-0.005	25.757	-0.106	-0.106	0.000	0.000	0.000	0.000
155	A	167	GLN	0	-0.044	-0.016	27.296	-0.482	-0.482	0.000	0.000	0.000	0.000
156	A	168	VAL	0	0.008	0.012	23.601	-0.265	-0.265	0.000	0.000	0.000	0.000
157	A	169	GLY	0	0.022	0.012	24.955	0.432	0.432	0.000	0.000	0.000	0.000
158	A	170	ASP	-1	-0.907	-0.948	23.618	-12.068	-12.068	0.000	0.000	0.000	0.000
159	A	171	SER	0	-0.035	-0.028	23.103	-0.759	-0.759	0.000	0.000	0.000	0.000
160	A	172	LEU	0	-0.009	-0.014	21.244	0.153	0.153	0.000	0.000	0.000	0.000
161	A	173	LEU	0	-0.050	-0.034	24.415	0.209	0.209	0.000	0.000	0.000	0.000
162	A	174	GLU	-1	-0.880	-0.910	27.937	-10.141	-10.141	0.000	0.000	0.000	0.000
163	A	175	THR	0	-0.017	-0.010	28.873	-0.365	-0.365	0.000	0.000	0.000	0.000
164	A	176	SER	0	-0.005	-0.001	28.659	0.378	0.378	0.000	0.000	0.000	0.000
165	A	177	CYS	0	-0.048	-0.040	30.740	0.197	0.197	0.000	0.000	0.000	0.000
166	A	178	GLY	0	0.042	0.047	33.044	0.255	0.255	0.000	0.000	0.000	0.000
167	A	179	SER	0	-0.010	-0.013	34.448	0.124	0.124	0.000	0.000	0.000	0.000
168	A	180	PRO	0	0.012	-0.006	36.060	0.211	0.211	0.000	0.000	0.000	0.000
169	A	181	HIS	1	0.819	0.903	37.835	8.144	8.144	0.000	0.000	0.000	0.000
170	A	182	TYR	0	0.058	0.019	36.917	0.107	0.107	0.000	0.000	0.000	0.000
171	A	183	ALA	0	0.038	0.045	39.632	0.085	0.085	0.000	0.000	0.000	0.000
172	A	184	CYS	0	-0.057	-0.003	41.323	0.081	0.081	0.000	0.000	0.000	0.000
173	A	185	PRO	0	0.016	-0.003	44.739	-0.082	-0.082	0.000	0.000	0.000	0.000
174	A	186	GLU	-1	-0.708	-0.834	46.130	-6.771	-6.771	0.000	0.000	0.000	0.000
175	A	187	VAL	0	-0.028	-0.018	40.250	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	188	ILE	0	-0.038	-0.013	41.512	-0.109	-0.109	0.000	0.000	0.000	0.000
177	A	189	ARG	1	0.808	0.878	43.755	6.393	6.393	0.000	0.000	0.000	0.000
178	A	190	GLY	0	0.017	0.024	42.995	0.053	0.053	0.000	0.000	0.000	0.000
179	A	191	GLU	-1	-0.806	-0.873	44.000	-6.434	-6.434	0.000	0.000	0.000	0.000
180	A	192	LYS	1	0.839	0.909	43.310	7.053	7.053	0.000	0.000	0.000	0.000
181	A	193	TYR	0	0.048	0.027	39.529	0.100	0.100	0.000	0.000	0.000	0.000
182	A	194	ASP	-1	-0.766	-0.853	45.312	-6.839	-6.839	0.000	0.000	0.000	0.000
183	A	195	GLY	0	0.026	-0.006	42.371	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	196	ARG	1	0.953	0.947	42.887	6.629	6.629	0.000	0.000	0.000	0.000
185	A	197	LYS	1	0.872	0.936	44.966	6.372	6.372	0.000	0.000	0.000	0.000
186	A	198	ALA	0	0.032	0.015	42.211	0.056	0.056	0.000	0.000	0.000	0.000
187	A	199	ASP	-1	-0.710	-0.835	40.020	-8.088	-8.088	0.000	0.000	0.000	0.000
188	A	200	VAL	0	-0.029	-0.010	42.217	-0.040	-0.040	0.000	0.000	0.000	0.000
189	A	201	TRP	0	0.020	0.016	43.785	0.110	0.110	0.000	0.000	0.000	0.000
190	A	202	SER	0	-0.029	-0.029	40.022	0.008	0.008	0.000	0.000	0.000	0.000
191	A	203	CYS	0	-0.024	0.004	41.934	-0.061	-0.061	0.000	0.000	0.000	0.000
192	A	204	GLY	0	0.019	0.014	42.856	0.043	0.043	0.000	0.000	0.000	0.000
193	A	205	VAL	0	-0.012	-0.015	42.257	0.075	0.075	0.000	0.000	0.000	0.000
194	A	206	ILE	0	-0.007	-0.003	38.208	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	207	LEU	0	-0.028	-0.007	41.847	0.004	0.004	0.000	0.000	0.000	0.000
196	A	208	PHE	0	0.006	-0.010	44.864	0.099	0.099	0.000	0.000	0.000	0.000
197	A	209	ALA	0	0.015	0.008	41.472	0.051	0.051	0.000	0.000	0.000	0.000
198	A	210	LEU	0	-0.010	-0.009	39.610	0.004	0.004	0.000	0.000	0.000	0.000
199	A	211	LEU	0	-0.017	-0.012	43.288	0.078	0.078	0.000	0.000	0.000	0.000
200	A	212	VAL	0	-0.050	-0.026	46.388	0.154	0.154	0.000	0.000	0.000	0.000
201	A	213	GLY	0	0.048	0.029	43.229	0.085	0.085	0.000	0.000	0.000	0.000
202	A	214	ALA	0	-0.051	-0.019	43.139	-0.100	-0.100	0.000	0.000	0.000	0.000
203	A	215	LEU	0	0.028	0.004	39.878	0.050	0.050	0.000	0.000	0.000	0.000
204	A	216	PRO	0	-0.032	0.011	44.196	0.112	0.112	0.000	0.000	0.000	0.000
205	A	217	PHE	0	0.024	-0.007	44.837	0.138	0.138	0.000	0.000	0.000	0.000
206	A	218	ASP	-1	-0.846	-0.933	42.080	-7.774	-7.774	0.000	0.000	0.000	0.000
207	A	219	ASP	-1	-0.833	-0.914	43.487	-6.488	-6.488	0.000	0.000	0.000	0.000
208	A	220	ASP	-1	-0.886	-0.915	42.512	-7.139	-7.139	0.000	0.000	0.000	0.000
209	A	221	ASN	0	0.002	-0.004	42.445	-0.139	-0.139	0.000	0.000	0.000	0.000
210	A	222	LEU	0	0.044	0.012	38.728	0.097	0.097	0.000	0.000	0.000	0.000
211	A	223	ARG	1	0.951	0.976	42.586	6.431	6.431	0.000	0.000	0.000	0.000
212	A	224	GLN	0	0.066	0.021	45.764	0.161	0.161	0.000	0.000	0.000	0.000
213	A	225	LEU	0	-0.002	0.018	41.100	0.096	0.096	0.000	0.000	0.000	0.000
214	A	226	LEU	0	0.026	0.006	41.793	0.063	0.063	0.000	0.000	0.000	0.000
215	A	227	GLU	-1	-0.882	-0.930	45.667	-6.311	-6.311	0.000	0.000	0.000	0.000
216	A	228	LYS	1	0.763	0.856	47.790	6.714	6.714	0.000	0.000	0.000	0.000
217	A	229	VAL	0	0.004	0.009	44.185	0.116	0.116	0.000	0.000	0.000	0.000
218	A	230	LYS	1	0.822	0.894	47.268	6.745	6.745	0.000	0.000	0.000	0.000
219	A	231	ARG	1	0.925	0.966	49.999	5.894	5.894	0.000	0.000	0.000	0.000
220	A	232	GLY	0	0.046	0.027	50.722	0.104	0.104	0.000	0.000	0.000	0.000
221	A	233	VAL	0	-0.095	-0.037	51.767	0.058	0.058	0.000	0.000	0.000	0.000
222	A	234	PHE	0	-0.010	0.001	50.299	-0.069	-0.069	0.000	0.000	0.000	0.000
223	A	235	HIS	0	0.010	0.002	52.162	0.139	0.139	0.000	0.000	0.000	0.000
224	A	236	MET	0	0.008	0.011	52.308	-0.159	-0.159	0.000	0.000	0.000	0.000
225	A	237	PRO	0	-0.028	-0.015	51.060	0.122	0.122	0.000	0.000	0.000	0.000
226	A	238	HIS	0	0.033	0.005	54.377	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	239	PHE	0	-0.014	0.007	50.434	0.080	0.080	0.000	0.000	0.000	0.000
228	A	240	ILE	0	-0.017	0.004	50.998	-0.037	-0.037	0.000	0.000	0.000	0.000
229	A	241	PRO	0	0.030	0.026	53.872	0.103	0.103	0.000	0.000	0.000	0.000
230	A	242	PRO	0	0.069	0.014	56.410	-0.078	-0.078	0.000	0.000	0.000	0.000
231	A	243	ASP	-1	-0.804	-0.900	57.149	-5.668	-5.668	0.000	0.000	0.000	0.000
232	A	244	CYS	0	0.008	0.015	51.589	-0.090	-0.090	0.000	0.000	0.000	0.000
233	A	245	GLN	0	0.018	-0.004	53.424	-0.036	-0.036	0.000	0.000	0.000	0.000
234	A	246	SER	0	-0.094	-0.058	55.280	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	247	LEU	0	-0.006	0.007	50.410	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	248	LEU	0	0.017	-0.005	48.613	-0.069	-0.069	0.000	0.000	0.000	0.000
237	A	249	ARG	1	0.913	0.945	51.426	5.528	5.528	0.000	0.000	0.000	0.000
238	A	250	GLY	0	0.031	0.022	53.785	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	251	MET	0	-0.044	-0.017	46.457	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	252	ILE	0	-0.055	-0.022	47.660	-0.117	-0.117	0.000	0.000	0.000	0.000
241	A	253	GLU	-1	-0.848	-0.905	50.051	-5.680	-5.680	0.000	0.000	0.000	0.000
242	A	254	VAL	0	0.020	-0.002	51.370	-0.147	-0.147	0.000	0.000	0.000	0.000
243	A	255	ASP	-1	-0.867	-0.938	52.383	-5.749	-5.749	0.000	0.000	0.000	0.000
244	A	256	ALA	0	0.011	0.000	50.781	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	257	ALA	0	-0.035	-0.027	52.379	-0.049	-0.049	0.000	0.000	0.000	0.000
246	A	258	ARG	1	0.887	0.943	55.431	5.461	5.461	0.000	0.000	0.000	0.000
247	A	259	ARG	1	0.678	0.815	47.457	6.606	6.606	0.000	0.000	0.000	0.000
248	A	260	LEU	0	-0.027	-0.007	52.039	0.006	0.006	0.000	0.000	0.000	0.000
249	A	261	THR	0	0.061	0.022	50.816	-0.147	-0.147	0.000	0.000	0.000	0.000
250	A	262	LEU	0	0.073	0.028	44.941	0.062	0.062	0.000	0.000	0.000	0.000
251	A	263	GLU	-1	-0.849	-0.904	49.500	-5.781	-5.781	0.000	0.000	0.000	0.000
252	A	264	HIS	0	-0.010	-0.006	52.620	0.069	0.069	0.000	0.000	0.000	0.000
253	A	265	ILE	0	-0.011	-0.012	48.409	0.058	0.058	0.000	0.000	0.000	0.000
254	A	266	GLN	0	-0.080	-0.065	48.358	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	267	LYS	1	0.876	0.926	51.775	5.770	5.770	0.000	0.000	0.000	0.000
256	A	268	HIS	0	-0.004	0.024	53.797	0.085	0.085	0.000	0.000	0.000	0.000
257	A	269	ILE	0	0.046	0.010	55.170	-0.061	-0.061	0.000	0.000	0.000	0.000
258	A	270	TRP	0	-0.011	0.001	48.297	-0.051	-0.051	0.000	0.000	0.000	0.000
259	A	271	TYR	0	0.030	0.029	47.151	-0.141	-0.141	0.000	0.000	0.000	0.000
260	A	272	ILE	0	0.031	0.023	51.636	-0.095	-0.095	0.000	0.000	0.000	0.000
261	A	273	GLY	0	-0.017	-0.012	54.091	-0.060	-0.060	0.000	0.000	0.000	0.000
262	A	274	GLY	0	-0.011	-0.010	55.612	0.022	0.022	0.000	0.000	0.000	0.000
263	A	275	LYS	1	0.732	0.838	53.209	5.996	5.996	0.000	0.000	0.000	0.000
264	A	276	ASN	0	0.003	0.008	57.765	-0.034	-0.034	0.000	0.000	0.000	0.000
265	A	277	GLU	-1	-0.841	-0.921	55.610	-5.562	-5.562	0.000	0.000	0.000	0.000
266	A	278	PRO	0	-0.027	-0.010	51.032	-0.051	-0.051	0.000	0.000	0.000	0.000
267	A	279	GLU	-1	-0.819	-0.890	48.521	-6.178	-6.178	0.000	0.000	0.000	0.000
268	A	280	PRO	0	-0.067	-0.016	45.035	-0.100	-0.100	0.000	0.000	0.000	0.000
269	A	281	GLU	-1	-0.878	-0.944	42.297	-7.301	-7.301	0.000	0.000	0.000	0.000
270	A	282	GLN	0	-0.043	-0.026	44.656	-0.144	-0.144	0.000	0.000	0.000	0.000
271	A	283	PRO	0	-0.009	-0.009	42.973	-0.026	-0.026	0.000	0.000	0.000	0.000
272	A	284	ILE	0	-0.010	0.000	44.272	0.147	0.147	0.000	0.000	0.000	0.000
273	A	285	PRO	0	-0.007	0.007	42.013	-0.063	-0.063	0.000	0.000	0.000	0.000
274	A	286	ARG	1	0.822	0.879	42.699	7.424	7.424	0.000	0.000	0.000	0.000
275	A	287	LYS	1	0.793	0.898	43.415	6.952	6.952	0.000	0.000	0.000	0.000
276	A	288	VAL	0	0.073	0.048	42.094	0.073	0.073	0.000	0.000	0.000	0.000
277	A	289	GLN	0	-0.071	-0.049	45.221	0.046	0.046	0.000	0.000	0.000	0.000
278	A	290	ILE	0	0.032	0.014	45.028	-0.126	-0.126	0.000	0.000	0.000	0.000
279	A	291	ARG	1	0.927	0.990	48.173	6.507	6.507	0.000	0.000	0.000	0.000
280	A	292	SER	0	0.062	0.024	49.655	-0.119	-0.119	0.000	0.000	0.000	0.000
281	A	293	LEU	0	-0.043	-0.030	46.408	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	294	PRO	0	0.000	0.010	50.993	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	295	SER	0	0.024	0.013	53.033	0.042	0.042	0.000	0.000	0.000	0.000
284	A	296	LEU	0	-0.002	-0.018	48.424	-0.104	-0.104	0.000	0.000	0.000	0.000
285	A	297	GLU	-1	-0.989	-0.997	48.579	-5.955	-5.955	0.000	0.000	0.000	0.000
286	A	298	ASP	-1	-0.861	-0.931	50.010	-6.044	-6.044	0.000	0.000	0.000	0.000
287	A	299	ILE	0	-0.101	-0.045	44.011	-0.104	-0.104	0.000	0.000	0.000	0.000
288	A	300	ASP	-1	-0.803	-0.911	41.739	-7.423	-7.423	0.000	0.000	0.000	0.000
289	A	301	PRO	0	0.033	0.002	42.234	-0.163	-0.163	0.000	0.000	0.000	0.000
290	A	302	ASP	-1	-0.768	-0.874	38.225	-7.874	-7.874	0.000	0.000	0.000	0.000
291	A	303	VAL	0	-0.035	-0.003	37.262	-0.329	-0.329	0.000	0.000	0.000	0.000
292	A	304	LEU	0	-0.010	-0.004	37.827	-0.191	-0.191	0.000	0.000	0.000	0.000
293	A	305	ASP	-1	-0.935	-0.973	35.705	-8.360	-8.360	0.000	0.000	0.000	0.000
294	A	306	SER	0	-0.077	-0.056	33.505	-0.368	-0.368	0.000	0.000	0.000	0.000
295	A	307	MET	0	-0.057	0.001	33.108	-0.273	-0.273	0.000	0.000	0.000	0.000
296	A	308	HIS	0	-0.084	-0.056	34.029	-0.204	-0.204	0.000	0.000	0.000	0.000
297	A	309	SER	0	-0.086	-0.041	29.778	-0.267	-0.267	0.000	0.000	0.000	0.000
298	A	310	LEU	0	-0.010	0.008	29.434	-0.397	-0.397	0.000	0.000	0.000	0.000
299	A	311	GLY	0	-0.002	-0.006	29.395	0.223	0.223	0.000	0.000	0.000	0.000
300	A	312	CYS	0	-0.110	-0.082	30.302	0.209	0.209	0.000	0.000	0.000	0.000
301	A	313	PHE	0	-0.028	-0.009	33.452	0.312	0.312	0.000	0.000	0.000	0.000
302	A	314	ARG	1	0.959	0.993	28.395	10.422	10.422	0.000	0.000	0.000	0.000
303	A	315	ASP	-1	-0.879	-0.934	34.973	-7.494	-7.494	0.000	0.000	0.000	0.000
304	A	316	ARG	1	1.016	0.994	36.817	8.269	8.269	0.000	0.000	0.000	0.000
305	A	317	ASN	0	0.008	0.013	40.516	0.082	0.082	0.000	0.000	0.000	0.000
306	A	318	LYS	1	0.805	0.888	41.062	7.601	7.601	0.000	0.000	0.000	0.000
307	A	319	LEU	0	0.040	0.024	38.200	0.097	0.097	0.000	0.000	0.000	0.000
308	A	320	LEU	0	0.014	-0.001	41.702	0.104	0.104	0.000	0.000	0.000	0.000
309	A	321	GLN	0	-0.039	-0.026	44.933	0.114	0.114	0.000	0.000	0.000	0.000
310	A	322	ASP	-1	-0.807	-0.881	42.410	-7.256	-7.256	0.000	0.000	0.000	0.000
311	A	323	LEU	0	-0.014	-0.003	42.032	0.046	0.046	0.000	0.000	0.000	0.000
312	A	324	LEU	0	0.010	-0.002	45.915	0.090	0.090	0.000	0.000	0.000	0.000
313	A	325	SER	0	-0.042	-0.001	48.153	0.143	0.143	0.000	0.000	0.000	0.000
314	A	326	GLU	-1	-0.898	-0.963	50.480	-5.839	-5.839	0.000	0.000	0.000	0.000
315	A	327	GLU	-1	-0.972	-0.957	47.026	-6.709	-6.709	0.000	0.000	0.000	0.000
316	A	328	GLU	-1	-0.951	-0.981	47.505	-6.649	-6.649	0.000	0.000	0.000	0.000
317	A	329	ASN	0	-0.051	-0.054	43.884	-0.102	-0.102	0.000	0.000	0.000	0.000
318	A	330	GLN	0	-0.016	-0.028	38.502	-0.139	-0.139	0.000	0.000	0.000	0.000
319	A	331	GLU	-1	-0.797	-0.879	39.798	-8.020	-8.020	0.000	0.000	0.000	0.000
320	A	332	LYS	1	0.869	0.940	40.898	6.610	6.610	0.000	0.000	0.000	0.000
321	A	333	MET	0	-0.041	-0.007	40.223	0.063	0.063	0.000	0.000	0.000	0.000
322	A	334	ILE	0	-0.035	-0.014	35.541	-0.083	-0.083	0.000	0.000	0.000	0.000
323	A	335	TYR	0	0.079	0.036	38.680	-0.090	-0.090	0.000	0.000	0.000	0.000
324	A	336	PHE	0	0.029	-0.004	40.970	0.038	0.038	0.000	0.000	0.000	0.000
325	A	337	LEU	0	-0.035	-0.009	37.287	0.002	0.002	0.000	0.000	0.000	0.000
326	A	338	LEU	0	-0.038	-0.026	34.425	-0.126	-0.126	0.000	0.000	0.000	0.000
327	A	339	LEU	0	0.005	0.005	38.433	0.004	0.004	0.000	0.000	0.000	0.000
328	A	340	ASP	-1	-0.850	-0.915	41.959	-6.999	-6.999	0.000	0.000	0.000	0.000
329	A	341	ARG	1	0.821	0.912	34.210	8.689	8.689	0.000	0.000	0.000	0.000
330	A	342	LYS	1	0.836	0.899	38.700	7.677	7.677	0.000	0.000	0.000	0.000
331	A	343	LEU	0	-0.074	-0.029	40.651	0.126	0.126	0.000	0.000	0.000	0.000
332	A	344	GLU	-2	-1.856	-1.882	39.906	-14.929	-14.929	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:HIS)