FMO DATABASE

FMODB ID: 8GZ1Y

Calculation Name: 2HI0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion | 1,2-ethanediol | chloride ion

Ligand 3-letter code: ACT | EDO | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HI0

Chain ID: A

ChEMBL ID:

UniProt ID: Q1GA24

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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3040100.385728
FMO2-HF: Nuclear repulsion	2947274.400041
FMO2-HF: Total energy	-92825.985687
FMO2-MP2: Total energy	-93096.476072

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-97.508	-96.476	-0.012	-0.423	-0.597	-0.002

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.833 / q_NPA : 0.901

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	2	LYS	1	0.952	1.013	3.847	27.953	28.985	-0.012	-0.423	-0.597	-0.002
4	A	3	TYR	0	-0.040	-0.060	6.660	1.111	1.111	0.000	0.000	0.000	0.000
5	A	4	LYS	1	0.894	0.932	6.269	32.085	32.085	0.000	0.000	0.000	0.000
6	A	5	ALA	0	0.004	0.005	9.433	1.286	1.286	0.000	0.000	0.000	0.000
7	A	6	ALA	0	0.022	0.025	13.231	-0.368	-0.368	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.036	-0.032	15.651	0.820	0.820	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.053	0.015	17.989	0.046	0.046	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.719	-0.858	22.120	-10.788	-10.788	0.000	0.000	0.000	0.000
11	A	10	MET	0	-0.037	-0.015	25.605	-0.059	-0.059	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.758	-0.844	28.189	-9.570	-9.570	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.003	0.017	29.542	-0.229	-0.229	0.000	0.000	0.000	0.000
14	A	13	THR	0	-0.015	-0.006	24.213	-0.269	-0.269	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.019	-0.016	23.394	-0.314	-0.314	0.000	0.000	0.000	0.000
16	A	15	LEU	0	0.000	-0.008	26.418	0.095	0.095	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.868	-0.926	30.173	-9.298	-9.298	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.046	-0.071	32.912	0.309	0.309	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.023	0.002	35.302	0.395	0.395	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.036	0.019	37.540	0.271	0.271	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.710	-0.817	38.963	-7.994	-7.994	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.036	-0.014	36.067	0.207	0.207	0.000	0.000	0.000	0.000
23	A	22	THR	0	-0.028	-0.032	40.461	0.200	0.200	0.000	0.000	0.000	0.000
24	A	23	SER	0	-0.037	-0.013	43.282	0.259	0.259	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.023	0.004	42.966	0.176	0.176	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.013	0.000	43.556	0.127	0.127	0.000	0.000	0.000	0.000
27	A	26	ASN	0	-0.005	-0.005	45.668	0.225	0.225	0.000	0.000	0.000	0.000
28	A	27	TYR	0	0.033	0.021	48.341	0.191	0.191	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.009	-0.002	47.642	0.137	0.137	0.000	0.000	0.000	0.000
30	A	29	PHE	0	0.016	0.013	47.333	0.094	0.094	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.924	-0.941	51.309	-5.789	-5.789	0.000	0.000	0.000	0.000
32	A	31	GLN	0	-0.046	-0.026	52.747	0.176	0.176	0.000	0.000	0.000	0.000
33	A	32	THR	0	-0.032	-0.027	52.316	0.090	0.090	0.000	0.000	0.000	0.000
34	A	33	GLY	0	-0.041	-0.009	54.983	0.071	0.071	0.000	0.000	0.000	0.000
35	A	34	HIS	1	0.769	0.858	53.201	6.123	6.123	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.837	0.897	51.284	6.347	6.347	0.000	0.000	0.000	0.000
37	A	36	HIS	1	0.799	0.868	51.078	5.868	5.868	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.797	-0.873	51.309	-6.238	-6.238	0.000	0.000	0.000	0.000
39	A	38	PHE	0	-0.004	0.011	46.064	-0.061	-0.061	0.000	0.000	0.000	0.000
40	A	39	THR	0	0.000	-0.031	45.081	-0.110	-0.110	0.000	0.000	0.000	0.000
41	A	40	VAL	0	0.047	0.013	39.258	-0.060	-0.060	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.816	-0.903	39.617	-8.532	-8.532	0.000	0.000	0.000	0.000
43	A	42	ASP	-1	-0.792	-0.848	41.233	-7.167	-7.167	0.000	0.000	0.000	0.000
44	A	43	ILE	0	0.016	0.013	38.714	-0.093	-0.093	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.831	0.912	35.687	8.705	8.705	0.000	0.000	0.000	0.000
46	A	45	ASN	0	-0.068	-0.052	37.041	-0.168	-0.168	0.000	0.000	0.000	0.000
47	A	46	PHE	0	-0.011	0.010	39.481	0.001	0.001	0.000	0.000	0.000	0.000
48	A	47	PHE	0	0.032	0.006	35.919	-0.046	-0.046	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.089	0.052	32.654	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.005	-0.009	32.698	-0.193	-0.193	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.029	0.020	35.122	0.088	0.088	0.000	0.000	0.000	0.000
52	A	51	VAL	0	0.012	-0.004	36.342	0.171	0.171	0.000	0.000	0.000	0.000
53	A	52	VAL	0	0.044	0.029	39.764	0.147	0.147	0.000	0.000	0.000	0.000
54	A	53	VAL	0	0.015	0.030	38.318	0.191	0.191	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.003	0.017	39.137	0.133	0.133	0.000	0.000	0.000	0.000
56	A	55	VAL	0	0.028	0.006	41.006	0.149	0.149	0.000	0.000	0.000	0.000
57	A	56	THR	0	0.000	-0.012	43.862	0.221	0.221	0.000	0.000	0.000	0.000
58	A	57	ARG	1	0.799	0.896	36.474	8.620	8.620	0.000	0.000	0.000	0.000
59	A	58	ALA	0	0.016	0.011	44.258	0.124	0.124	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.003	-0.008	46.282	0.154	0.154	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.021	0.016	47.206	0.146	0.146	0.000	0.000	0.000	0.000
62	A	61	TYR	0	-0.050	-0.013	46.720	0.105	0.105	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.842	-0.904	48.832	-6.003	-6.003	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.055	-0.021	51.917	0.126	0.126	0.000	0.000	0.000	0.000
65	A	64	GLY	0	-0.004	0.010	52.355	0.097	0.097	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.038	-0.023	48.390	0.019	0.019	0.000	0.000	0.000	0.000
67	A	66	SER	0	-0.005	-0.001	46.795	-0.073	-0.073	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.904	0.921	42.746	7.392	7.392	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.928	-0.963	41.913	-7.433	-7.433	0.000	0.000	0.000	0.000
70	A	69	SER	0	0.021	0.007	42.012	-0.115	-0.115	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.020	-0.005	42.208	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	71	VAL	0	-0.019	0.000	36.708	-0.147	-0.147	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.034	0.027	38.258	-0.187	-0.187	0.000	0.000	0.000	0.000
74	A	73	PHE	0	0.002	0.006	40.129	0.052	0.052	0.000	0.000	0.000	0.000
75	A	74	GLY	0	-0.015	-0.012	38.501	-0.228	-0.228	0.000	0.000	0.000	0.000
76	A	75	THR	0	-0.058	-0.046	36.424	-0.274	-0.274	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.898	0.942	38.056	8.347	8.347	0.000	0.000	0.000	0.000
78	A	77	ASP	-1	-0.886	-0.942	39.509	-7.782	-7.782	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.895	-0.936	42.271	-7.420	-7.420	0.000	0.000	0.000	0.000
80	A	79	GLN	0	-0.001	-0.005	43.760	0.152	0.152	0.000	0.000	0.000	0.000
81	A	80	ILE	0	-0.022	-0.004	44.876	0.052	0.052	0.000	0.000	0.000	0.000
82	A	81	PRO	0	0.000	-0.002	48.276	0.122	0.122	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.920	-0.967	51.865	-5.694	-5.694	0.000	0.000	0.000	0.000
84	A	83	ALA	0	-0.047	-0.014	54.521	0.057	0.057	0.000	0.000	0.000	0.000
85	A	84	VAL	0	-0.034	-0.004	48.598	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	85	THR	0	0.038	0.012	51.704	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	86	GLN	0	0.063	-0.004	45.703	-0.077	-0.077	0.000	0.000	0.000	0.000
88	A	87	THR	0	-0.027	-0.011	49.305	-0.093	-0.093	0.000	0.000	0.000	0.000
89	A	88	GLU	-1	-0.752	-0.822	52.058	-5.949	-5.949	0.000	0.000	0.000	0.000
90	A	89	VAL	0	0.002	0.008	45.399	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	90	ASN	0	-0.011	-0.019	46.919	-0.215	-0.215	0.000	0.000	0.000	0.000
92	A	91	ARG	1	0.835	0.890	48.744	5.828	5.828	0.000	0.000	0.000	0.000
93	A	92	VAL	0	0.000	0.011	47.291	0.008	0.008	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.049	-0.037	43.071	-0.117	-0.117	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.960	-0.967	46.124	-6.303	-6.303	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.007	0.004	48.706	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	96	PHE	0	-0.020	-0.031	40.609	-0.124	-0.124	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.854	0.942	39.367	7.924	7.924	0.000	0.000	0.000	0.000
99	A	98	PRO	0	0.024	0.024	42.423	-0.182	-0.182	0.000	0.000	0.000	0.000
100	A	99	TYR	0	0.051	0.032	44.250	-0.107	-0.107	0.000	0.000	0.000	0.000
101	A	100	TYR	0	0.057	0.017	36.552	-0.165	-0.165	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.001	-0.003	39.670	-0.147	-0.147	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.903	-0.945	40.605	-7.317	-7.317	0.000	0.000	0.000	0.000
104	A	103	HIS	1	0.752	0.854	42.325	7.248	7.248	0.000	0.000	0.000	0.000
105	A	104	CYS	0	-0.081	-0.027	37.256	-0.078	-0.078	0.000	0.000	0.000	0.000
106	A	105	GLN	0	0.069	0.033	36.114	-0.237	-0.237	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.065	-0.027	38.379	0.178	0.178	0.000	0.000	0.000	0.000
108	A	107	LYS	1	0.858	0.899	39.470	7.673	7.673	0.000	0.000	0.000	0.000
109	A	108	THR	0	-0.042	-0.028	33.854	-0.187	-0.187	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.043	0.025	33.124	0.074	0.074	0.000	0.000	0.000	0.000
111	A	110	PRO	0	-0.009	-0.003	27.958	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	111	PHE	0	0.043	0.032	27.578	0.270	0.270	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.000	-0.022	27.676	-0.358	-0.358	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.065	0.041	24.568	-0.260	-0.260	0.000	0.000	0.000	0.000
115	A	114	ILE	0	-0.019	-0.002	22.957	-0.803	-0.803	0.000	0.000	0.000	0.000
116	A	115	LEU	0	0.030	0.002	22.723	-0.548	-0.548	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.876	-0.921	21.448	-14.009	-14.009	0.000	0.000	0.000	0.000
118	A	117	LEU	0	0.037	0.023	17.466	-0.828	-0.828	0.000	0.000	0.000	0.000
119	A	118	MET	0	-0.002	0.000	17.731	-1.458	-1.458	0.000	0.000	0.000	0.000
120	A	119	LYS	1	0.799	0.897	18.410	14.657	14.657	0.000	0.000	0.000	0.000
121	A	120	ASN	0	-0.025	-0.032	15.737	-0.207	-0.207	0.000	0.000	0.000	0.000
122	A	121	LEU	0	0.024	0.006	13.009	-1.989	-1.989	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.898	0.968	12.886	14.769	14.769	0.000	0.000	0.000	0.000
124	A	123	GLN	0	-0.054	-0.016	13.759	-0.303	-0.303	0.000	0.000	0.000	0.000
125	A	124	LYS	1	0.792	0.890	8.708	30.800	30.800	0.000	0.000	0.000	0.000
126	A	125	GLY	0	-0.025	-0.008	8.886	-4.285	-4.285	0.000	0.000	0.000	0.000
127	A	126	VAL	0	-0.081	-0.038	9.615	-0.927	-0.927	0.000	0.000	0.000	0.000
128	A	127	LYS	1	0.891	0.938	11.478	21.576	21.576	0.000	0.000	0.000	0.000
129	A	128	LEU	0	-0.002	0.004	14.340	-0.365	-0.365	0.000	0.000	0.000	0.000
130	A	129	ALA	0	-0.030	-0.018	17.514	0.690	0.690	0.000	0.000	0.000	0.000
131	A	130	VAL	0	0.027	0.029	20.544	-0.100	-0.100	0.000	0.000	0.000	0.000
132	A	131	VAL	0	-0.017	-0.020	23.151	0.296	0.296	0.000	0.000	0.000	0.000
133	A	132	SER	0	0.005	-0.004	25.602	0.074	0.074	0.000	0.000	0.000	0.000
134	A	133	ASN	0	-0.025	-0.040	28.785	0.179	0.179	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.795	0.901	31.949	9.989	9.989	0.000	0.000	0.000	0.000
136	A	135	PRO	0	-0.004	0.000	33.330	-0.192	-0.192	0.000	0.000	0.000	0.000
137	A	136	ASN	0	0.029	0.015	31.857	-0.411	-0.411	0.000	0.000	0.000	0.000
138	A	137	GLU	-1	-0.868	-0.949	34.069	-8.554	-8.554	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.036	0.015	35.925	0.021	0.021	0.000	0.000	0.000	0.000
140	A	139	VAL	0	-0.019	-0.014	29.324	-0.149	-0.149	0.000	0.000	0.000	0.000
141	A	140	GLN	0	-0.055	-0.051	29.207	-0.363	-0.363	0.000	0.000	0.000	0.000
142	A	141	VAL	0	0.017	0.021	31.934	-0.144	-0.144	0.000	0.000	0.000	0.000
143	A	142	LEU	0	0.028	-0.002	31.966	-0.117	-0.117	0.000	0.000	0.000	0.000
144	A	143	VAL	0	-0.043	-0.023	26.694	-0.293	-0.293	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.933	-0.969	28.820	-11.027	-11.027	0.000	0.000	0.000	0.000
146	A	145	GLU	-1	-0.955	-0.979	30.868	-9.032	-9.032	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.092	-0.045	30.417	0.056	0.056	0.000	0.000	0.000	0.000
148	A	147	PHE	0	-0.042	-0.026	25.257	-0.364	-0.364	0.000	0.000	0.000	0.000
149	A	148	PRO	0	0.102	0.065	25.866	-0.523	-0.523	0.000	0.000	0.000	0.000
150	A	149	GLY	0	-0.049	-0.029	24.768	-0.282	-0.282	0.000	0.000	0.000	0.000
151	A	150	SER	0	-0.081	-0.029	21.762	-0.749	-0.749	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.010	-0.019	20.309	-0.954	-0.954	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.860	-0.936	17.232	-17.312	-17.312	0.000	0.000	0.000	0.000
154	A	153	PHE	0	-0.032	-0.032	20.520	0.424	0.424	0.000	0.000	0.000	0.000
155	A	154	ALA	0	0.058	0.030	22.757	-0.282	-0.282	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.074	-0.013	25.798	0.462	0.462	0.000	0.000	0.000	0.000
157	A	156	GLY	0	0.074	0.035	28.268	-0.201	-0.201	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.904	-0.977	31.234	-8.515	-8.515	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.946	0.969	31.936	9.854	9.854	0.000	0.000	0.000	0.000
160	A	159	SER	0	0.052	0.025	36.109	-0.072	-0.072	0.000	0.000	0.000	0.000
161	A	160	GLY	0	-0.003	0.000	38.409	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	161	ILE	0	-0.043	-0.015	31.777	-0.109	-0.109	0.000	0.000	0.000	0.000
163	A	162	ARG	1	0.808	0.873	31.229	9.781	9.781	0.000	0.000	0.000	0.000
164	A	163	ARG	1	0.882	0.938	31.896	8.650	8.650	0.000	0.000	0.000	0.000
165	A	164	LYS	1	0.828	0.921	26.517	11.772	11.772	0.000	0.000	0.000	0.000
166	A	165	PRO	0	-0.008	-0.001	28.831	0.427	0.427	0.000	0.000	0.000	0.000
167	A	166	ALA	0	-0.015	-0.005	28.711	-0.193	-0.193	0.000	0.000	0.000	0.000
168	A	167	PRO	0	0.056	0.028	25.404	-0.151	-0.151	0.000	0.000	0.000	0.000
169	A	168	ASP	-1	-0.809	-0.860	25.679	-10.643	-10.643	0.000	0.000	0.000	0.000
170	A	169	MET	0	0.015	0.009	26.980	-0.216	-0.216	0.000	0.000	0.000	0.000
171	A	170	THR	0	0.060	0.023	21.224	-0.189	-0.189	0.000	0.000	0.000	0.000
172	A	171	SER	0	-0.036	-0.023	22.086	-0.869	-0.869	0.000	0.000	0.000	0.000
173	A	172	GLU	-1	-0.854	-0.904	23.298	-11.505	-11.505	0.000	0.000	0.000	0.000
174	A	173	CYS	0	-0.006	0.023	20.797	-0.461	-0.461	0.000	0.000	0.000	0.000
175	A	174	VAL	0	0.017	0.003	17.908	-0.473	-0.473	0.000	0.000	0.000	0.000
176	A	175	LYS	1	0.748	0.862	18.928	10.998	10.998	0.000	0.000	0.000	0.000
177	A	176	VAL	0	-0.018	-0.002	21.208	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	177	LEU	0	0.004	0.007	16.186	-0.511	-0.511	0.000	0.000	0.000	0.000
179	A	178	GLY	0	-0.005	0.013	16.038	-0.964	-0.964	0.000	0.000	0.000	0.000
180	A	179	VAL	0	-0.058	-0.034	11.546	-1.384	-1.384	0.000	0.000	0.000	0.000
181	A	180	PRO	0	-0.015	-0.010	11.511	0.985	0.985	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.916	0.938	13.301	13.842	13.842	0.000	0.000	0.000	0.000
183	A	182	ASP	-1	-0.826	-0.919	10.466	-25.210	-25.210	0.000	0.000	0.000	0.000
184	A	183	LYS	1	0.772	0.889	5.468	37.974	37.974	0.000	0.000	0.000	0.000
185	A	184	CYS	0	-0.021	-0.006	10.593	-0.464	-0.464	0.000	0.000	0.000	0.000
186	A	185	VAL	0	0.028	0.026	13.729	-0.077	-0.077	0.000	0.000	0.000	0.000
187	A	186	TYR	0	-0.012	-0.011	15.336	0.518	0.518	0.000	0.000	0.000	0.000
188	A	187	ILE	0	0.003	0.003	17.082	-0.324	-0.324	0.000	0.000	0.000	0.000
189	A	188	GLY	0	0.030	0.005	20.988	0.431	0.431	0.000	0.000	0.000	0.000
190	A	189	ASP	-1	-0.732	-0.857	24.760	-11.029	-11.029	0.000	0.000	0.000	0.000
191	A	190	SER	0	-0.057	-0.055	27.798	0.571	0.571	0.000	0.000	0.000	0.000
192	A	191	GLU	-1	-0.709	-0.848	28.202	-9.985	-9.985	0.000	0.000	0.000	0.000
193	A	192	ILE	0	-0.031	-0.012	29.042	-0.213	-0.213	0.000	0.000	0.000	0.000
194	A	193	ASP	-1	-0.740	-0.817	24.844	-11.911	-11.911	0.000	0.000	0.000	0.000
195	A	194	ILE	0	0.058	0.034	24.222	-0.452	-0.452	0.000	0.000	0.000	0.000
196	A	195	GLN	0	-0.042	-0.028	24.696	-0.122	-0.122	0.000	0.000	0.000	0.000
197	A	196	THR	0	-0.012	-0.038	23.936	0.038	0.038	0.000	0.000	0.000	0.000
198	A	197	ALA	0	-0.008	0.018	20.371	-0.156	-0.156	0.000	0.000	0.000	0.000
199	A	198	ARG	1	1.000	0.999	21.398	12.295	12.295	0.000	0.000	0.000	0.000
200	A	199	ASN	0	-0.038	-0.032	23.117	-0.041	-0.041	0.000	0.000	0.000	0.000
201	A	200	SER	0	-0.084	-0.053	21.598	0.332	0.332	0.000	0.000	0.000	0.000
202	A	201	GLU	-1	-0.961	-0.971	19.869	-14.297	-14.297	0.000	0.000	0.000	0.000
203	A	202	MET	0	-0.087	-0.033	16.432	-0.909	-0.909	0.000	0.000	0.000	0.000
204	A	203	ASP	-1	-0.795	-0.861	13.848	-20.260	-20.260	0.000	0.000	0.000	0.000
205	A	204	GLU	-1	-0.935	-0.992	16.800	-13.778	-13.778	0.000	0.000	0.000	0.000
206	A	205	ILE	0	-0.062	-0.019	15.277	-0.456	-0.456	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.057	0.037	19.793	0.303	0.303	0.000	0.000	0.000	0.000
208	A	207	VAL	0	-0.009	-0.011	22.999	-0.337	-0.337	0.000	0.000	0.000	0.000
209	A	208	ASN	0	-0.028	-0.030	25.295	0.371	0.371	0.000	0.000	0.000	0.000
210	A	209	TRP	0	-0.055	-0.015	22.994	0.308	0.308	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.026	0.028	29.963	0.227	0.227	0.000	0.000	0.000	0.000
212	A	211	PHE	0	-0.091	-0.079	31.135	0.415	0.415	0.000	0.000	0.000	0.000
213	A	212	ARG	1	0.803	0.902	31.314	9.525	9.525	0.000	0.000	0.000	0.000
214	A	213	SER	0	0.039	0.023	31.955	-0.228	-0.228	0.000	0.000	0.000	0.000
215	A	214	VAL	0	0.066	0.024	28.886	-0.092	-0.092	0.000	0.000	0.000	0.000
216	A	215	PRO	0	0.006	-0.007	30.707	-0.145	-0.145	0.000	0.000	0.000	0.000
217	A	216	PHE	0	-0.020	0.004	32.187	0.092	0.092	0.000	0.000	0.000	0.000
218	A	217	LEU	0	0.047	0.020	27.278	-0.074	-0.074	0.000	0.000	0.000	0.000
219	A	218	GLN	0	-0.010	-0.009	28.371	0.055	0.055	0.000	0.000	0.000	0.000
220	A	219	LYS	1	0.777	0.903	29.586	9.204	9.204	0.000	0.000	0.000	0.000
221	A	220	HIS	-1	-0.843	-0.946	30.683	-9.345	-9.345	0.000	0.000	0.000	0.000
222	A	221	GLY	0	-0.015	0.002	27.619	-0.150	-0.150	0.000	0.000	0.000	0.000
223	A	222	ALA	0	-0.005	0.001	24.212	-0.483	-0.483	0.000	0.000	0.000	0.000
224	A	223	THR	0	-0.053	-0.034	20.286	0.168	0.168	0.000	0.000	0.000	0.000
225	A	224	VAL	0	-0.009	0.001	17.445	-0.222	-0.222	0.000	0.000	0.000	0.000
226	A	225	ILE	0	-0.024	-0.010	20.869	0.314	0.314	0.000	0.000	0.000	0.000
227	A	226	VAL	0	-0.035	-0.013	19.538	-0.134	-0.134	0.000	0.000	0.000	0.000
228	A	227	ASP	-1	-0.894	-0.969	23.008	-12.310	-12.310	0.000	0.000	0.000	0.000
229	A	228	THR	0	-0.010	-0.005	23.271	0.222	0.222	0.000	0.000	0.000	0.000
230	A	229	ALA	0	0.020	0.018	21.915	-0.550	-0.550	0.000	0.000	0.000	0.000
231	A	230	GLU	-1	-0.856	-0.933	18.927	-15.406	-15.406	0.000	0.000	0.000	0.000
232	A	231	LYS	1	0.784	0.878	17.750	15.320	15.320	0.000	0.000	0.000	0.000
233	A	232	LEU	0	0.002	0.010	17.934	-0.695	-0.695	0.000	0.000	0.000	0.000
234	A	233	GLU	-1	-0.842	-0.929	14.364	-21.603	-21.603	0.000	0.000	0.000	0.000
235	A	234	GLU	-1	-0.775	-0.870	13.501	-19.746	-19.746	0.000	0.000	0.000	0.000
236	A	235	ALA	0	0.010	0.011	12.839	-1.947	-1.947	0.000	0.000	0.000	0.000
237	A	236	ILE	0	-0.037	-0.027	11.925	-1.178	-1.178	0.000	0.000	0.000	0.000
238	A	237	LEU	0	-0.058	-0.042	9.354	-3.355	-3.355	0.000	0.000	0.000	0.000
239	A	238	GLY	0	-0.112	-0.069	8.082	-5.286	-5.286	0.000	0.000	0.000	0.000
240	A	239	GLU	-2	-1.787	-1.867	9.509	-54.858	-54.858	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)