FMO DATABASE

FMODB ID: VZ4L1

Calculation Name: 2G0T-A-Xray549

Preferred Name:

Target Type:

Ligand Name: phosphate ion | 1,2-ethanediol | formic acid

Ligand 3-letter code: PO4 | EDO | FMT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2G0T

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZQ3

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	339
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5191044.17934
FMO2-HF: Nuclear repulsion	5062235.033519
FMO2-HF: Total energy	-128809.145821
FMO2-MP2: Total energy	-129189.479572

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:HIS)

Summations of interaction energy for fragment #1(A:0: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.
-97.745	-90.324	1.791	-3.355	-5.856	-0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.892 / q_NPA : 0.935

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	ASP	-1	-0.801	-0.887	3.333	-45.917	-43.828	0.008	-1.008	-1.088	-0.002
141	A	140	ILE	0	-0.075	-0.018	4.494	2.472	2.625	-0.001	-0.016	-0.136	0.000
142	A	141	PRO	0	-0.007	0.009	3.880	-11.476	-10.869	0.006	-0.153	-0.460	-0.001
143	A	142	PRO	0	-0.046	-0.048	2.269	-7.995	-4.944	1.457	-1.517	-2.991	-0.001
144	A	143	LEU	0	0.012	0.008	3.328	4.059	4.348	0.048	0.010	-0.347	0.000
208	A	207	TYR	0	-0.061	-0.030	2.567	-15.004	-13.772	0.273	-0.671	-0.834	-0.008
4	A	3	LEU	0	0.056	0.026	5.785	4.371	4.371	0.000	0.000	0.000	0.000
5	A	4	TRP	0	0.025	0.006	8.753	2.963	2.963	0.000	0.000	0.000	0.000
6	A	5	LYS	1	0.808	0.893	8.398	31.692	31.692	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.058	-0.018	7.276	0.138	0.138	0.000	0.000	0.000	0.000
8	A	7	TYR	0	-0.043	-0.058	10.664	0.562	0.562	0.000	0.000	0.000	0.000
9	A	8	GLN	0	0.066	0.050	14.314	-0.870	-0.870	0.000	0.000	0.000	0.000
10	A	9	PRO	0	0.001	-0.007	17.239	-0.094	-0.094	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.005	0.016	18.493	0.858	0.858	0.000	0.000	0.000	0.000
12	A	11	THR	0	-0.033	-0.032	16.860	0.494	0.494	0.000	0.000	0.000	0.000
13	A	12	PRO	0	-0.022	0.009	19.243	-0.307	-0.307	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.019	-0.003	18.132	-0.427	-0.427	0.000	0.000	0.000	0.000
15	A	14	ALA	0	0.020	0.017	20.017	0.769	0.769	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.020	-0.013	19.096	-0.998	-0.998	0.000	0.000	0.000	0.000
17	A	16	VAL	0	0.007	0.011	19.562	0.810	0.810	0.000	0.000	0.000	0.000
18	A	17	ALA	0	0.009	-0.007	20.857	-0.516	-0.516	0.000	0.000	0.000	0.000
19	A	18	TRP	0	0.029	0.011	23.602	0.396	0.396	0.000	0.000	0.000	0.000
20	A	19	GLY	0	-0.001	-0.006	24.729	-0.385	-0.385	0.000	0.000	0.000	0.000
21	A	20	GLN	0	-0.053	-0.037	22.507	-0.269	-0.269	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.029	0.036	26.182	-0.122	-0.122	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.040	0.032	27.539	0.382	0.382	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.065	-0.033	26.805	0.134	0.134	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.020	0.007	26.597	-0.282	-0.282	0.000	0.000	0.000	0.000
26	A	25	HIS	0	0.046	0.025	23.201	-0.403	-0.403	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.070	0.054	21.556	-0.809	-0.809	0.000	0.000	0.000	0.000
28	A	27	LYS	1	0.856	0.899	19.643	13.247	13.247	0.000	0.000	0.000	0.000
29	A	28	THR	0	-0.036	-0.016	15.294	-0.261	-0.261	0.000	0.000	0.000	0.000
30	A	29	THR	0	0.066	0.028	18.052	-0.214	-0.214	0.000	0.000	0.000	0.000
31	A	30	TYR	0	-0.062	-0.048	20.799	0.124	0.124	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.000	0.008	19.013	0.285	0.285	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.010	-0.002	15.432	0.095	0.095	0.000	0.000	0.000	0.000
34	A	33	LEU	0	0.042	0.008	19.222	0.194	0.194	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.912	0.965	22.207	12.509	12.509	0.000	0.000	0.000	0.000
36	A	35	HIS	0	-0.054	-0.034	19.499	0.565	0.565	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.079	-0.033	17.556	-1.101	-1.101	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.957	0.985	17.006	16.209	16.209	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.040	0.001	11.979	0.198	0.198	0.000	0.000	0.000	0.000
40	A	39	PHE	0	0.023	0.008	12.270	0.432	0.432	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.995	1.018	17.543	13.050	13.050	0.000	0.000	0.000	0.000
42	A	41	PRO	0	-0.019	-0.013	20.905	0.028	0.028	0.000	0.000	0.000	0.000
43	A	42	VAL	0	-0.045	-0.009	22.532	0.545	0.545	0.000	0.000	0.000	0.000
44	A	43	CYS	0	-0.004	0.003	24.432	0.390	0.390	0.000	0.000	0.000	0.000
45	A	44	VAL	0	-0.002	0.000	24.025	-0.718	-0.718	0.000	0.000	0.000	0.000
46	A	45	VAL	0	0.026	0.010	23.155	0.439	0.439	0.000	0.000	0.000	0.000
47	A	46	ALA	0	-0.013	-0.031	24.731	-0.467	-0.467	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.780	-0.875	27.487	-10.879	-10.879	0.000	0.000	0.000	0.000
49	A	48	HIS	0	-0.077	-0.047	30.257	0.621	0.621	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.817	-0.901	32.969	-9.630	-9.630	0.000	0.000	0.000	0.000
51	A	50	GLY	0	-0.032	-0.008	34.053	0.279	0.279	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.909	0.976	33.344	8.820	8.820	0.000	0.000	0.000	0.000
53	A	52	MET	0	0.000	0.019	31.873	-0.231	-0.231	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.016	-0.003	27.760	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	54	SER	0	-0.074	-0.079	29.774	0.021	0.021	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.900	-0.938	32.295	-8.734	-8.734	0.000	0.000	0.000	0.000
57	A	56	PHE	0	-0.044	-0.029	30.194	0.117	0.117	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.056	-0.028	27.521	-0.158	-0.158	0.000	0.000	0.000	0.000
59	A	58	LYS	1	0.991	0.997	30.722	9.351	9.351	0.000	0.000	0.000	0.000
60	A	59	PRO	0	0.036	0.012	29.900	-0.426	-0.426	0.000	0.000	0.000	0.000
61	A	60	VAL	0	-0.125	-0.061	26.199	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.801	0.883	23.735	13.072	13.072	0.000	0.000	0.000	0.000
63	A	62	TYR	0	-0.059	-0.038	21.767	0.548	0.548	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.752	-0.867	26.518	-10.388	-10.388	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.045	-0.017	25.612	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	65	PRO	0	0.041	0.007	28.962	0.092	0.092	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.047	-0.013	28.715	-0.545	-0.545	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.023	-0.019	27.662	0.407	0.407	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.005	-0.026	28.355	-0.393	-0.393	0.000	0.000	0.000	0.000
70	A	69	SER	0	-0.009	-0.010	27.283	-0.122	-0.122	0.000	0.000	0.000	0.000
71	A	70	VAL	0	0.026	0.009	21.507	-0.119	-0.119	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.812	-0.925	24.711	-11.340	-11.340	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.893	0.947	27.407	9.509	9.509	0.000	0.000	0.000	0.000
74	A	73	ALA	0	0.020	-0.010	24.077	0.042	0.042	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.911	0.945	23.744	12.548	12.548	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.932	-0.958	25.729	-9.590	-9.590	0.000	0.000	0.000	0.000
77	A	76	MET	0	-0.081	-0.031	27.864	0.292	0.292	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.001	0.003	26.499	-0.082	-0.082	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.056	-0.025	22.059	-0.400	-0.400	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.880	-0.950	19.354	-14.964	-14.964	0.000	0.000	0.000	0.000
81	A	80	VAL	0	-0.048	-0.022	15.499	-0.703	-0.703	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.007	-0.001	16.573	0.926	0.926	0.000	0.000	0.000	0.000
83	A	82	ILE	0	0.005	-0.003	14.123	-1.375	-1.375	0.000	0.000	0.000	0.000
84	A	83	ILE	0	-0.011	-0.009	14.696	1.353	1.353	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.043	0.017	15.850	-0.913	-0.913	0.000	0.000	0.000	0.000
86	A	85	VAL	0	-0.032	-0.010	18.119	0.781	0.781	0.000	0.000	0.000	0.000
87	A	86	SER	0	-0.005	-0.012	17.742	-1.478	-1.478	0.000	0.000	0.000	0.000
88	A	87	ASN	0	-0.036	-0.008	18.420	0.462	0.462	0.000	0.000	0.000	0.000
89	A	88	PRO	0	0.053	0.037	19.354	0.670	0.670	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.047	0.027	22.458	-0.102	-0.102	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.060	0.010	23.101	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	91	TYR	0	-0.019	-0.006	24.150	-0.109	-0.109	0.000	0.000	0.000	0.000
93	A	92	LEU	0	-0.019	-0.005	23.616	0.036	0.036	0.000	0.000	0.000	0.000
94	A	93	GLU	-1	-0.928	-0.970	19.107	-15.531	-15.531	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.741	-0.859	20.506	-13.638	-13.638	0.000	0.000	0.000	0.000
96	A	95	GLN	0	-0.007	0.001	22.496	-0.213	-0.213	0.000	0.000	0.000	0.000
97	A	96	ILE	0	-0.003	-0.012	18.090	-0.164	-0.164	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.009	0.011	18.025	-0.590	-0.590	0.000	0.000	0.000	0.000
99	A	98	THR	0	-0.019	-0.015	19.039	-0.084	-0.084	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.035	-0.019	20.656	0.030	0.030	0.000	0.000	0.000	0.000
101	A	100	VAL	0	-0.029	-0.009	14.377	-0.301	-0.301	0.000	0.000	0.000	0.000
102	A	101	LYS	0	-0.026	-0.025	17.347	-0.286	-0.286	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.887	0.961	18.850	11.586	11.586	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.027	0.010	17.786	0.300	0.300	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.009	0.007	13.429	0.116	0.116	0.000	0.000	0.000	0.000
106	A	105	SER	0	-0.040	-0.032	17.564	0.473	0.473	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.018	0.000	21.075	0.690	0.690	0.000	0.000	0.000	0.000
108	A	107	GLY	0	-0.009	-0.001	19.796	0.386	0.386	0.000	0.000	0.000	0.000
109	A	108	MET	0	-0.069	-0.018	18.554	0.185	0.185	0.000	0.000	0.000	0.000
110	A	109	ASP	-1	-0.715	-0.833	12.914	-22.692	-22.692	0.000	0.000	0.000	0.000
111	A	110	VAL	0	-0.026	-0.010	12.789	0.772	0.772	0.000	0.000	0.000	0.000
112	A	111	ILE	0	-0.016	0.002	9.504	-2.465	-2.465	0.000	0.000	0.000	0.000
113	A	112	SER	0	0.039	0.002	10.143	2.496	2.496	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.030	0.013	9.482	-3.453	-3.453	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.009	0.003	11.045	0.641	0.641	0.000	0.000	0.000	0.000
116	A	115	HIS	0	-0.018	-0.015	12.774	-1.674	-1.674	0.000	0.000	0.000	0.000
117	A	116	PHE	0	0.073	0.041	13.039	1.154	1.154	0.000	0.000	0.000	0.000
118	A	117	LYS	1	0.911	0.960	12.508	18.218	18.218	0.000	0.000	0.000	0.000
119	A	118	ILE	0	-0.008	-0.019	12.653	-0.961	-0.961	0.000	0.000	0.000	0.000
120	A	119	SER	0	0.051	0.026	15.275	0.779	0.779	0.000	0.000	0.000	0.000
121	A	120	GLN	0	-0.028	-0.011	16.413	-0.484	-0.484	0.000	0.000	0.000	0.000
122	A	121	GLN	0	-0.040	-0.017	9.813	-0.062	-0.062	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.020	-0.007	12.447	-1.001	-1.001	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.861	-0.936	14.944	-14.246	-14.246	0.000	0.000	0.000	0.000
125	A	124	PHE	0	0.040	0.010	12.174	0.122	0.122	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.036	0.015	8.450	-0.257	-0.257	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.834	0.913	12.566	13.508	13.508	0.000	0.000	0.000	0.000
128	A	127	ILE	0	0.023	0.009	16.056	0.253	0.253	0.000	0.000	0.000	0.000
129	A	128	ALA	0	0.002	0.021	12.781	0.357	0.357	0.000	0.000	0.000	0.000
130	A	129	HIS	0	-0.059	-0.047	10.316	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.896	-0.935	15.150	-12.809	-12.809	0.000	0.000	0.000	0.000
132	A	131	ASN	0	-0.070	-0.040	17.802	1.262	1.262	0.000	0.000	0.000	0.000
133	A	132	GLY	0	-0.032	0.002	16.375	0.194	0.194	0.000	0.000	0.000	0.000
134	A	133	THR	0	-0.026	0.013	15.155	-0.650	-0.650	0.000	0.000	0.000	0.000
135	A	134	ARG	1	0.854	0.911	9.487	23.244	23.244	0.000	0.000	0.000	0.000
136	A	135	ILE	0	0.014	0.013	9.067	0.617	0.617	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.068	-0.039	6.007	-3.608	-3.608	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.804	-0.921	6.197	-30.473	-30.473	0.000	0.000	0.000	0.000
139	A	138	ILE	0	-0.061	-0.046	5.056	-6.480	-6.480	0.000	0.000	0.000	0.000
140	A	139	ARG	1	0.920	0.970	5.838	24.217	24.217	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.953	-0.959	5.490	-23.858	-23.858	0.000	0.000	0.000	0.000
146	A	145	LEU	0	-0.075	-0.049	5.937	-4.314	-4.314	0.000	0.000	0.000	0.000
147	A	146	ASP	-1	-0.765	-0.835	9.059	-17.149	-17.149	0.000	0.000	0.000	0.000
148	A	147	VAL	0	-0.007	-0.006	11.527	-1.447	-1.447	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.064	-0.017	14.264	-0.355	-0.355	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.806	0.850	15.456	18.400	18.400	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.013	0.008	17.463	0.927	0.927	0.000	0.000	0.000	0.000
152	A	151	GLY	0	-0.064	-0.043	17.123	0.762	0.762	0.000	0.000	0.000	0.000
153	A	152	ILE	0	0.017	-0.001	15.276	0.452	0.452	0.000	0.000	0.000	0.000
154	A	153	TYR	0	-0.008	0.002	18.163	0.583	0.583	0.000	0.000	0.000	0.000
155	A	154	ARG	1	0.861	0.931	19.563	15.225	15.225	0.000	0.000	0.000	0.000
156	A	155	LYS	1	0.792	0.907	18.632	14.202	14.202	0.000	0.000	0.000	0.000
157	A	156	LYS	1	0.902	0.933	20.012	13.207	13.207	0.000	0.000	0.000	0.000
158	A	157	ILE	0	-0.039	-0.007	16.451	0.383	0.383	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.850	0.929	20.157	11.552	11.552	0.000	0.000	0.000	0.000
160	A	159	VAL	0	-0.046	-0.033	17.811	-0.724	-0.724	0.000	0.000	0.000	0.000
161	A	160	VAL	0	0.059	0.033	19.984	0.638	0.638	0.000	0.000	0.000	0.000
162	A	161	GLY	0	0.006	-0.010	19.556	-0.931	-0.931	0.000	0.000	0.000	0.000
163	A	162	VAL	0	-0.020	-0.007	19.673	0.774	0.774	0.000	0.000	0.000	0.000
164	A	163	PHE	0	0.016	0.011	18.931	-0.688	-0.688	0.000	0.000	0.000	0.000
165	A	164	GLY	0	0.040	-0.010	22.342	0.295	0.295	0.000	0.000	0.000	0.000
166	A	165	THR	0	-0.046	-0.032	24.786	-0.348	-0.348	0.000	0.000	0.000	0.000
167	A	166	ASP	-1	-0.725	-0.860	25.863	-11.313	-11.313	0.000	0.000	0.000	0.000
168	A	167	CYS	0	-0.055	-0.030	22.108	-0.779	-0.779	0.000	0.000	0.000	0.000
169	A	168	VAL	0	-0.024	-0.023	22.240	0.385	0.385	0.000	0.000	0.000	0.000
170	A	169	VAL	0	0.062	0.040	23.802	0.412	0.412	0.000	0.000	0.000	0.000
171	A	170	GLY	0	0.048	0.029	23.601	0.272	0.272	0.000	0.000	0.000	0.000
172	A	171	LYS	1	0.811	0.926	20.034	14.787	14.787	0.000	0.000	0.000	0.000
173	A	172	ARG	1	0.909	0.941	15.529	17.874	17.874	0.000	0.000	0.000	0.000
174	A	173	THR	0	-0.006	-0.005	18.865	-0.425	-0.425	0.000	0.000	0.000	0.000
175	A	174	THR	0	0.057	0.033	21.831	0.331	0.331	0.000	0.000	0.000	0.000
176	A	175	ALA	0	0.005	0.003	18.381	0.146	0.146	0.000	0.000	0.000	0.000
177	A	176	VAL	0	-0.042	-0.017	17.359	-0.198	-0.198	0.000	0.000	0.000	0.000
178	A	177	GLN	0	-0.003	-0.013	19.870	-0.131	-0.131	0.000	0.000	0.000	0.000
179	A	178	LEU	0	0.034	0.026	22.455	0.260	0.260	0.000	0.000	0.000	0.000
180	A	179	TRP	0	-0.028	-0.024	15.359	0.230	0.230	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.808	-0.876	20.750	-13.677	-13.677	0.000	0.000	0.000	0.000
182	A	181	ARG	0	0.038	0.022	22.841	0.533	0.533	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.026	0.001	22.718	0.339	0.339	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.073	-0.037	19.129	0.176	0.176	0.000	0.000	0.000	0.000
185	A	184	GLU	-1	-0.949	-0.964	23.720	-10.858	-10.858	0.000	0.000	0.000	0.000
186	A	185	LYS	1	0.736	0.853	27.190	10.371	10.371	0.000	0.000	0.000	0.000
187	A	186	GLY	0	-0.030	-0.005	26.268	0.260	0.260	0.000	0.000	0.000	0.000
188	A	187	ILE	0	-0.002	0.005	23.330	-0.114	-0.114	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.892	0.952	20.718	11.962	11.962	0.000	0.000	0.000	0.000
190	A	189	ALA	0	0.030	0.003	19.867	-0.464	-0.464	0.000	0.000	0.000	0.000
191	A	190	GLY	0	-0.040	-0.025	15.484	-0.531	-0.531	0.000	0.000	0.000	0.000
192	A	191	PHE	0	-0.039	-0.019	14.106	0.417	0.417	0.000	0.000	0.000	0.000
193	A	192	LEU	0	-0.024	-0.016	10.559	-2.041	-2.041	0.000	0.000	0.000	0.000
194	A	193	ALA	0	-0.009	0.006	9.886	1.432	1.432	0.000	0.000	0.000	0.000
195	A	194	THR	0	-0.018	-0.049	9.862	-2.646	-2.646	0.000	0.000	0.000	0.000
196	A	195	GLY	0	0.070	0.041	11.288	-0.057	-0.057	0.000	0.000	0.000	0.000
197	A	196	GLN	0	-0.013	-0.019	10.627	-1.418	-1.418	0.000	0.000	0.000	0.000
198	A	197	THR	0	0.000	-0.005	11.597	-0.766	-0.766	0.000	0.000	0.000	0.000
199	A	198	GLY	0	0.028	0.024	12.875	0.754	0.754	0.000	0.000	0.000	0.000
200	A	199	ILE	0	0.015	0.001	5.990	0.113	0.113	0.000	0.000	0.000	0.000
201	A	200	LEU	0	0.007	-0.001	9.840	0.296	0.296	0.000	0.000	0.000	0.000
202	A	201	ILE	0	-0.020	0.006	12.061	0.899	0.899	0.000	0.000	0.000	0.000
203	A	202	GLY	0	0.048	0.016	12.000	1.205	1.205	0.000	0.000	0.000	0.000
204	A	203	ALA	0	0.000	0.009	10.404	1.072	1.072	0.000	0.000	0.000	0.000
205	A	204	ASP	-1	-0.788	-0.879	10.598	-22.194	-22.194	0.000	0.000	0.000	0.000
206	A	205	ALA	0	-0.033	-0.024	7.704	-2.806	-2.806	0.000	0.000	0.000	0.000
207	A	206	GLY	0	0.050	0.025	6.449	3.531	3.531	0.000	0.000	0.000	0.000
209	A	208	VAL	0	0.020	0.019	6.182	5.041	5.041	0.000	0.000	0.000	0.000
210	A	209	ILE	0	0.000	-0.011	8.626	-0.446	-0.446	0.000	0.000	0.000	0.000
211	A	210	ASP	-1	-0.929	-0.960	10.209	-22.691	-22.691	0.000	0.000	0.000	0.000
212	A	211	ALA	0	-0.007	0.000	9.425	1.330	1.330	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.064	-0.024	6.951	-2.154	-2.154	0.000	0.000	0.000	0.000
214	A	213	PRO	0	-0.013	-0.008	9.478	2.314	2.314	0.000	0.000	0.000	0.000
215	A	214	ALA	0	0.020	-0.004	12.403	-0.407	-0.407	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.893	-0.941	14.880	-17.268	-17.268	0.000	0.000	0.000	0.000
217	A	216	PHE	0	0.018	-0.006	10.132	-0.103	-0.103	0.000	0.000	0.000	0.000
218	A	217	VAL	0	-0.035	0.001	10.631	-1.926	-1.926	0.000	0.000	0.000	0.000
219	A	218	SER	0	0.040	0.014	11.627	-1.130	-1.130	0.000	0.000	0.000	0.000
220	A	219	GLY	0	0.055	0.035	11.626	0.122	0.122	0.000	0.000	0.000	0.000
221	A	220	VAL	0	-0.055	-0.037	6.499	-1.647	-1.647	0.000	0.000	0.000	0.000
222	A	221	VAL	0	-0.017	0.001	8.268	-2.036	-2.036	0.000	0.000	0.000	0.000
223	A	222	GLU	-1	-0.695	-0.835	10.805	-18.243	-18.243	0.000	0.000	0.000	0.000
224	A	223	LYS	1	0.904	0.945	5.643	39.684	39.684	0.000	0.000	0.000	0.000
225	A	224	ALA	0	-0.037	-0.013	7.803	-0.973	-0.973	0.000	0.000	0.000	0.000
226	A	225	VAL	0	0.055	0.018	8.985	0.865	0.865	0.000	0.000	0.000	0.000
227	A	226	LEU	0	0.006	0.001	12.391	0.847	0.847	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.741	0.863	6.512	36.783	36.783	0.000	0.000	0.000	0.000
229	A	228	LEU	0	0.009	0.002	10.647	0.974	0.974	0.000	0.000	0.000	0.000
230	A	229	GLU	-1	-0.752	-0.857	13.147	-15.013	-15.013	0.000	0.000	0.000	0.000
231	A	230	LYS	1	0.931	0.960	12.824	21.542	21.542	0.000	0.000	0.000	0.000
232	A	231	THR	0	-0.131	-0.063	12.341	0.126	0.126	0.000	0.000	0.000	0.000
233	A	232	GLY	0	0.003	0.002	15.266	0.498	0.498	0.000	0.000	0.000	0.000
234	A	233	LYS	1	0.819	0.929	14.942	19.566	19.566	0.000	0.000	0.000	0.000
235	A	234	GLU	-1	-0.844	-0.921	18.403	-12.441	-12.441	0.000	0.000	0.000	0.000
236	A	235	ILE	0	0.019	0.009	20.275	0.238	0.238	0.000	0.000	0.000	0.000
237	A	236	VAL	0	-0.048	-0.018	14.561	-0.871	-0.871	0.000	0.000	0.000	0.000
238	A	237	PHE	0	0.064	0.041	17.320	0.566	0.566	0.000	0.000	0.000	0.000
239	A	238	VAL	0	-0.008	-0.015	14.370	-1.488	-1.488	0.000	0.000	0.000	0.000
240	A	239	GLU	-1	-0.750	-0.875	13.586	-20.195	-20.195	0.000	0.000	0.000	0.000
241	A	240	GLY	0	0.051	0.051	15.585	-0.959	-0.959	0.000	0.000	0.000	0.000
242	A	241	GLN	0	-0.033	-0.025	14.335	1.320	1.320	0.000	0.000	0.000	0.000
243	A	242	GLY	0	-0.005	0.000	17.562	0.447	0.447	0.000	0.000	0.000	0.000
244	A	243	ALA	0	0.029	0.026	20.752	0.145	0.145	0.000	0.000	0.000	0.000
245	A	244	LEU	0	-0.002	0.000	22.506	-0.090	-0.090	0.000	0.000	0.000	0.000
246	A	245	ARG	1	0.804	0.908	24.517	10.219	10.219	0.000	0.000	0.000	0.000
247	A	246	HIS	0	0.040	0.039	24.359	0.385	0.385	0.000	0.000	0.000	0.000
248	A	247	PRO	0	-0.019	-0.023	24.956	-0.444	-0.444	0.000	0.000	0.000	0.000
249	A	248	ALA	0	0.012	0.024	23.615	-0.049	-0.049	0.000	0.000	0.000	0.000
250	A	249	TYR	0	-0.018	-0.011	19.268	-0.500	-0.500	0.000	0.000	0.000	0.000
251	A	250	GLY	0	0.057	0.053	20.139	-0.670	-0.670	0.000	0.000	0.000	0.000
252	A	251	GLN	0	0.015	-0.019	18.883	0.264	0.264	0.000	0.000	0.000	0.000
253	A	252	VAL	0	-0.025	-0.011	14.672	-0.632	-0.632	0.000	0.000	0.000	0.000
254	A	253	THR	0	-0.055	-0.040	16.627	-0.609	-0.609	0.000	0.000	0.000	0.000
255	A	254	LEU	0	0.054	0.020	19.061	-0.164	-0.164	0.000	0.000	0.000	0.000
256	A	255	GLY	0	0.008	0.011	16.129	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	256	LEU	0	-0.004	-0.010	13.484	-0.811	-0.811	0.000	0.000	0.000	0.000
258	A	257	LEU	0	-0.008	0.017	15.671	-0.255	-0.255	0.000	0.000	0.000	0.000
259	A	258	TYR	0	0.011	-0.009	18.394	0.104	0.104	0.000	0.000	0.000	0.000
260	A	259	GLY	0	0.004	-0.009	14.502	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	260	SER	0	-0.086	-0.061	14.948	-0.460	-0.460	0.000	0.000	0.000	0.000
262	A	261	ASN	0	-0.060	-0.035	16.634	0.720	0.720	0.000	0.000	0.000	0.000
263	A	262	PRO	0	-0.002	-0.003	19.809	0.151	0.151	0.000	0.000	0.000	0.000
264	A	263	ASP	-1	-0.754	-0.850	21.510	-12.771	-12.771	0.000	0.000	0.000	0.000
265	A	264	VAL	0	0.005	0.004	24.032	0.558	0.558	0.000	0.000	0.000	0.000
266	A	265	VAL	0	-0.036	-0.027	23.108	-0.754	-0.754	0.000	0.000	0.000	0.000
267	A	266	PHE	0	0.010	0.022	24.425	0.453	0.453	0.000	0.000	0.000	0.000
268	A	267	LEU	0	-0.049	-0.015	24.853	-0.620	-0.620	0.000	0.000	0.000	0.000
269	A	268	VAL	0	0.017	-0.010	24.362	0.373	0.373	0.000	0.000	0.000	0.000
270	A	269	HIS	0	0.008	0.019	26.987	-0.494	-0.494	0.000	0.000	0.000	0.000
271	A	270	ASP	-1	-0.730	-0.825	29.709	-9.826	-9.826	0.000	0.000	0.000	0.000
272	A	271	PRO	0	-0.044	-0.022	31.625	0.026	0.026	0.000	0.000	0.000	0.000
273	A	272	SER	0	-0.073	-0.052	34.120	0.238	0.238	0.000	0.000	0.000	0.000
274	A	273	ARG	1	0.775	0.878	27.085	11.049	11.049	0.000	0.000	0.000	0.000
275	A	274	ASP	-1	-0.820	-0.915	34.575	-8.527	-8.527	0.000	0.000	0.000	0.000
276	A	275	HIS	1	0.832	0.903	33.337	8.871	8.871	0.000	0.000	0.000	0.000
277	A	276	PHE	0	-0.002	-0.012	27.895	-0.090	-0.090	0.000	0.000	0.000	0.000
278	A	277	GLU	-1	-0.889	-0.956	27.394	-10.325	-10.325	0.000	0.000	0.000	0.000
279	A	278	SER	0	-0.057	-0.033	27.102	-0.489	-0.489	0.000	0.000	0.000	0.000
280	A	279	PHE	0	-0.041	-0.025	24.644	-0.053	-0.053	0.000	0.000	0.000	0.000
281	A	280	PRO	0	0.026	0.009	30.548	0.177	0.177	0.000	0.000	0.000	0.000
282	A	281	GLU	-1	-0.938	-0.971	33.728	-8.805	-8.805	0.000	0.000	0.000	0.000
283	A	282	ILE	0	-0.026	-0.005	28.941	0.038	0.038	0.000	0.000	0.000	0.000
284	A	283	PRO	0	-0.014	0.001	33.451	0.050	0.050	0.000	0.000	0.000	0.000
285	A	284	LYS	1	0.831	0.897	29.868	10.316	10.316	0.000	0.000	0.000	0.000
286	A	285	LYS	1	0.946	0.990	32.970	8.737	8.737	0.000	0.000	0.000	0.000
287	A	286	PRO	0	0.035	0.034	29.627	-0.045	-0.045	0.000	0.000	0.000	0.000
288	A	287	ASP	-1	-0.913	-0.965	31.069	-8.636	-8.636	0.000	0.000	0.000	0.000
289	A	288	PHE	0	0.038	0.025	30.807	-0.384	-0.384	0.000	0.000	0.000	0.000
290	A	289	GLU	-1	-0.687	-0.823	31.916	-9.083	-9.083	0.000	0.000	0.000	0.000
291	A	290	GLU	-1	-0.843	-0.890	32.915	-9.120	-9.120	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.816	-0.918	25.346	-12.233	-12.233	0.000	0.000	0.000	0.000
293	A	292	ARG	1	0.790	0.850	28.470	8.646	8.646	0.000	0.000	0.000	0.000
294	A	293	ARG	1	0.834	0.885	29.973	8.923	8.923	0.000	0.000	0.000	0.000
295	A	294	LEU	0	-0.038	-0.030	28.032	-0.036	-0.036	0.000	0.000	0.000	0.000
296	A	295	ILE	0	0.037	-0.001	24.539	-0.311	-0.311	0.000	0.000	0.000	0.000
297	A	296	GLU	-1	-0.819	-0.890	26.686	-10.094	-10.094	0.000	0.000	0.000	0.000
298	A	297	THR	0	-0.067	-0.012	29.336	0.288	0.288	0.000	0.000	0.000	0.000
299	A	298	LEU	0	-0.060	-0.026	25.077	0.050	0.050	0.000	0.000	0.000	0.000
300	A	299	SER	0	-0.060	-0.046	23.875	-0.619	-0.619	0.000	0.000	0.000	0.000
301	A	300	ASN	0	0.000	-0.008	25.522	0.689	0.689	0.000	0.000	0.000	0.000
302	A	301	ALA	0	0.016	0.039	24.714	0.260	0.260	0.000	0.000	0.000	0.000
303	A	302	LYS	1	0.818	0.900	26.658	10.403	10.403	0.000	0.000	0.000	0.000
304	A	303	VAL	0	-0.010	-0.019	27.662	-0.398	-0.398	0.000	0.000	0.000	0.000
305	A	304	ILE	0	0.009	0.017	27.754	0.409	0.409	0.000	0.000	0.000	0.000
306	A	305	GLY	0	0.067	0.030	29.929	0.359	0.359	0.000	0.000	0.000	0.000
307	A	306	GLY	0	0.000	0.001	29.624	-0.414	-0.414	0.000	0.000	0.000	0.000
308	A	307	VAL	0	-0.028	-0.008	27.282	0.009	0.009	0.000	0.000	0.000	0.000
309	A	308	SER	0	0.016	0.007	29.941	-0.017	-0.017	0.000	0.000	0.000	0.000
310	A	309	LEU	0	-0.018	-0.012	26.296	-0.024	-0.024	0.000	0.000	0.000	0.000
311	A	310	ASN	0	-0.089	-0.056	30.766	0.090	0.090	0.000	0.000	0.000	0.000
312	A	311	GLY	0	0.041	0.026	33.704	0.173	0.173	0.000	0.000	0.000	0.000
313	A	312	GLY	0	0.034	0.018	35.273	-0.222	-0.222	0.000	0.000	0.000	0.000
314	A	313	PHE	0	-0.052	-0.045	32.314	0.055	0.055	0.000	0.000	0.000	0.000
315	A	314	GLU	-1	-0.940	-0.961	38.124	-7.287	-7.287	0.000	0.000	0.000	0.000
316	A	315	THR	0	-0.051	-0.054	35.558	-0.203	-0.203	0.000	0.000	0.000	0.000
317	A	316	ASP	-1	-0.829	-0.869	37.984	-8.279	-8.279	0.000	0.000	0.000	0.000
318	A	317	LEU	0	-0.054	-0.015	32.417	-0.017	-0.017	0.000	0.000	0.000	0.000
319	A	318	PRO	0	0.021	0.021	33.908	0.123	0.123	0.000	0.000	0.000	0.000
320	A	319	VAL	0	-0.033	-0.025	33.469	-0.346	-0.346	0.000	0.000	0.000	0.000
321	A	320	TYR	0	-0.026	-0.046	30.889	0.044	0.044	0.000	0.000	0.000	0.000
322	A	321	ASP	-1	-0.819	-0.920	31.728	-9.965	-9.965	0.000	0.000	0.000	0.000
323	A	322	PRO	0	-0.048	-0.029	26.549	-0.077	-0.077	0.000	0.000	0.000	0.000
324	A	323	PHE	0	-0.060	-0.051	26.718	-0.529	-0.529	0.000	0.000	0.000	0.000
325	A	324	ASN	0	0.002	0.020	30.298	0.181	0.181	0.000	0.000	0.000	0.000
326	A	325	THR	0	0.028	0.003	31.662	-0.248	-0.248	0.000	0.000	0.000	0.000
327	A	326	ASP	-1	-0.877	-0.925	32.444	-8.712	-8.712	0.000	0.000	0.000	0.000
328	A	327	ASP	-1	-0.815	-0.907	32.292	-9.204	-9.204	0.000	0.000	0.000	0.000
329	A	328	LEU	0	-0.057	-0.034	26.522	-0.319	-0.319	0.000	0.000	0.000	0.000
330	A	329	ASP	-1	-0.764	-0.861	29.144	-10.169	-10.169	0.000	0.000	0.000	0.000
331	A	330	GLU	-1	-0.872	-0.904	31.440	-8.889	-8.889	0.000	0.000	0.000	0.000
332	A	331	MET	0	-0.069	-0.034	27.797	-0.246	-0.246	0.000	0.000	0.000	0.000
333	A	332	LEU	0	-0.038	-0.027	24.718	-0.367	-0.367	0.000	0.000	0.000	0.000
334	A	333	GLU	-1	-0.918	-0.956	27.952	-9.726	-9.726	0.000	0.000	0.000	0.000
335	A	334	ARG	1	0.810	0.882	30.898	9.414	9.414	0.000	0.000	0.000	0.000
336	A	335	ALA	0	-0.046	-0.015	25.542	-0.052	-0.052	0.000	0.000	0.000	0.000
337	A	336	MET	0	-0.098	-0.063	25.725	-0.535	-0.535	0.000	0.000	0.000	0.000
338	A	337	VAL	0	-0.007	0.015	28.620	0.139	0.139	0.000	0.000	0.000	0.000
339	A	338	TRP	-1	-0.874	-0.911	28.981	-10.471	-10.471	0.000	0.000	0.000	0.000

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