FMO DATABASE

FMODB ID: KVGV3

Calculation Name: 1XFB-A-Xray547

Preferred Name: Fructose-bisphosphate aldolase C

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XFB

Chain ID: A

ChEMBL ID: CHEMBL4295709

UniProt ID: P09972

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	342
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5364629.263503
FMO2-HF: Nuclear repulsion	5233989.184593
FMO2-HF: Total energy	-130640.07891
FMO2-MP2: Total energy	-131022.610229

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:3:HIS)

Summations of interaction energy for fragment #1(A:3: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.
-19.276	-15.803	0.543	-1.889	-2.127	-0.013

Interaction energy analysis for fragmet #1(A:3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.878 / q_NPA : 0.921

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	5	TYR	0	0.035	0.014	2.621	-3.559	-0.156	0.544	-1.884	-2.063	-0.013
219	A	221	HIS	0	-0.067	-0.037	4.787	-0.965	-0.895	-0.001	-0.005	-0.064	0.000
4	A	6	PRO	0	-0.033	-0.029	5.974	2.842	2.842	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.056	0.038	9.509	2.049	2.049	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.010	0.012	11.300	2.026	2.026	0.000	0.000	0.000	0.000
7	A	9	SER	0	0.014	-0.001	13.866	-1.093	-1.093	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.010	-0.005	16.253	0.168	0.168	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.877	-0.949	18.046	-14.217	-14.217	0.000	0.000	0.000	0.000
10	A	12	GLN	0	0.062	0.038	17.269	-0.376	-0.376	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.908	0.966	11.655	24.005	24.005	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.859	0.943	18.449	13.847	13.847	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.821	-0.906	21.845	-12.739	-12.739	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.018	-0.011	18.812	0.432	0.432	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.022	-0.013	20.778	0.537	0.537	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.853	-0.932	22.622	-11.884	-11.884	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.045	-0.023	25.424	0.590	0.590	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.004	-0.002	24.046	0.437	0.437	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.004	-0.008	25.045	0.471	0.471	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.870	0.932	27.961	10.320	10.320	0.000	0.000	0.000	0.000
21	A	23	ILE	0	-0.060	-0.012	28.165	0.425	0.425	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.012	-0.010	28.238	0.318	0.318	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.021	0.027	31.398	0.052	0.052	0.000	0.000	0.000	0.000
24	A	26	PRO	0	-0.001	-0.025	33.182	0.167	0.167	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.002	0.001	35.912	0.169	0.169	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.839	0.938	35.268	8.699	8.699	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.063	0.026	34.931	-0.257	-0.257	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.064	-0.029	30.829	0.044	0.044	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.015	0.011	35.464	0.138	0.138	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.015	-0.006	35.377	-0.188	-0.188	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.029	0.007	36.792	0.265	0.265	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.767	-0.887	34.006	-9.165	-9.165	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.828	-0.895	36.370	-8.006	-8.006	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.044	0.027	37.080	0.122	0.122	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.060	0.028	38.877	0.151	0.151	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.035	0.022	41.359	0.194	0.194	0.000	0.000	0.000	0.000
37	A	39	SER	0	-0.046	-0.041	39.569	0.119	0.119	0.000	0.000	0.000	0.000
38	A	40	MET	0	0.009	-0.001	41.952	0.058	0.058	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.024	0.018	43.983	0.163	0.163	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.965	0.985	44.200	7.121	7.121	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.843	0.925	40.224	7.647	7.647	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.007	0.014	47.371	0.091	0.091	0.000	0.000	0.000	0.000
43	A	45	SER	0	0.023	0.011	49.917	0.133	0.133	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.021	-0.016	48.524	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.087	-0.041	51.719	0.095	0.095	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.006	0.015	54.441	0.107	0.107	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.022	-0.014	52.258	-0.095	-0.095	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.824	-0.904	52.550	-5.828	-5.828	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.004	-0.003	45.747	-0.107	-0.107	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.015	-0.010	48.973	-0.114	-0.114	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.915	-0.964	45.911	-6.908	-6.908	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.801	-0.884	47.995	-6.314	-6.314	0.000	0.000	0.000	0.000
53	A	55	ASN	0	-0.013	-0.015	50.381	0.001	0.001	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.777	0.870	43.960	6.995	6.995	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.753	0.849	46.479	6.293	6.293	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.009	-0.004	47.487	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	59	TYR	0	-0.003	-0.021	44.737	0.029	0.029	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.824	0.891	40.766	7.605	7.605	0.000	0.000	0.000	0.000
59	A	61	GLN	0	0.057	0.024	45.442	-0.109	-0.109	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.027	0.018	48.006	0.026	0.026	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.044	0.000	43.165	0.003	0.003	0.000	0.000	0.000	0.000
62	A	64	PHE	0	-0.020	-0.036	40.469	-0.097	-0.097	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.054	-0.030	45.217	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.037	0.020	46.179	0.132	0.132	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.760	-0.870	47.780	-6.497	-6.497	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.796	-0.913	46.530	-7.143	-7.143	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.699	0.819	46.028	6.076	6.076	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.072	0.028	42.949	-0.094	-0.094	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.873	0.941	41.604	7.129	7.129	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.774	0.862	40.632	6.665	6.665	0.000	0.000	0.000	0.000
71	A	73	CYS	0	-0.023	0.020	40.493	-0.082	-0.082	0.000	0.000	0.000	0.000
72	A	74	ILE	0	0.002	0.007	38.132	-0.158	-0.158	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.004	0.011	34.876	0.066	0.066	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.013	-0.004	33.695	-0.169	-0.169	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.013	-0.005	34.767	0.208	0.208	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.048	-0.015	31.516	-0.219	-0.219	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.027	0.003	34.444	0.323	0.323	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.045	0.013	34.573	-0.290	-0.290	0.000	0.000	0.000	0.000
79	A	81	HIS	0	0.084	0.045	34.446	-0.105	-0.105	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.826	-0.896	36.145	-7.309	-7.309	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.006	-0.014	39.467	0.088	0.088	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.011	0.008	33.914	0.095	0.095	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.055	-0.050	34.613	0.024	0.024	0.000	0.000	0.000	0.000
84	A	86	GLN	0	-0.034	-0.007	40.649	0.159	0.159	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.919	0.960	43.662	6.824	6.824	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.716	-0.847	46.525	-6.473	-6.473	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.857	-0.931	49.240	-6.047	-6.047	0.000	0.000	0.000	0.000
88	A	90	ASN	0	-0.106	-0.053	51.625	0.234	0.234	0.000	0.000	0.000	0.000
89	A	91	GLY	0	-0.028	-0.003	50.032	0.026	0.026	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.003	-0.011	45.878	-0.142	-0.142	0.000	0.000	0.000	0.000
91	A	93	PRO	0	-0.031	-0.023	42.334	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	94	PHE	0	0.032	0.017	41.848	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.032	0.022	36.824	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.938	0.979	39.363	7.367	7.367	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.013	0.004	41.499	0.045	0.045	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.040	-0.021	37.533	0.056	0.056	0.000	0.000	0.000	0.000
97	A	99	GLN	0	-0.003	-0.002	35.159	0.144	0.144	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.880	-0.938	38.946	-7.634	-7.634	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.765	0.887	41.952	7.145	7.145	0.000	0.000	0.000	0.000
100	A	102	GLY	0	-0.004	-0.008	38.374	0.023	0.023	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.086	-0.025	36.813	-0.247	-0.247	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.010	-0.004	30.628	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.033	0.021	33.683	0.159	0.159	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.069	0.029	30.944	-0.400	-0.400	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.009	-0.011	28.964	0.401	0.401	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.804	0.917	29.609	8.904	8.904	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.015	-0.015	25.581	0.170	0.170	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.832	-0.904	27.695	-10.361	-10.361	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.795	0.890	27.942	11.292	11.292	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.001	0.010	31.015	0.257	0.257	0.000	0.000	0.000	0.000
111	A	113	VAL	0	-0.016	-0.007	30.432	-0.323	-0.323	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.001	-0.003	29.424	0.318	0.318	0.000	0.000	0.000	0.000
113	A	115	PRO	0	0.023	-0.001	30.947	-0.206	-0.206	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.010	0.018	26.723	-0.259	-0.259	0.000	0.000	0.000	0.000
115	A	117	ALA	0	0.009	0.005	30.611	0.298	0.298	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.001	-0.004	31.135	-0.240	-0.240	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.035	-0.013	30.184	0.045	0.045	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.837	-0.926	33.306	-7.841	-7.841	0.000	0.000	0.000	0.000
119	A	121	GLY	0	-0.015	-0.004	35.980	0.021	0.021	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.793	-0.878	30.508	-9.977	-9.977	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.024	-0.018	30.483	0.188	0.188	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.017	-0.013	24.592	-0.302	-0.302	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.008	-0.024	26.147	0.496	0.496	0.000	0.000	0.000	0.000
124	A	126	GLN	0	-0.001	0.007	25.712	-0.609	-0.609	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.045	-0.017	26.474	0.180	0.180	0.000	0.000	0.000	0.000
126	A	128	LEU	0	0.007	0.004	19.942	0.075	0.075	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.893	-0.930	23.422	-12.319	-12.319	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.035	0.020	24.640	0.525	0.525	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.048	-0.021	21.708	0.277	0.277	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.063	0.044	20.665	-0.126	-0.126	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.858	-0.942	22.625	-13.209	-13.209	0.000	0.000	0.000	0.000
132	A	134	ARG	1	0.830	0.916	25.808	11.332	11.332	0.000	0.000	0.000	0.000
133	A	135	CYS	0	-0.047	-0.012	23.817	0.323	0.323	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.053	0.024	24.707	0.237	0.237	0.000	0.000	0.000	0.000
135	A	137	GLN	0	-0.068	-0.028	26.320	0.211	0.211	0.000	0.000	0.000	0.000
136	A	138	TYR	0	0.018	-0.033	28.325	0.148	0.148	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.835	0.913	26.148	12.442	12.442	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.818	0.918	29.009	10.726	10.726	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.839	-0.906	31.393	-9.131	-9.131	0.000	0.000	0.000	0.000
140	A	142	GLY	0	-0.022	-0.009	32.676	0.325	0.325	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.033	-0.023	30.626	0.124	0.124	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.817	-0.910	28.176	-11.233	-11.233	0.000	0.000	0.000	0.000
143	A	145	PHE	0	-0.047	-0.024	26.402	-0.520	-0.520	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.001	0.002	25.084	0.381	0.381	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.825	0.900	26.725	9.484	9.484	0.000	0.000	0.000	0.000
146	A	148	TRP	0	0.013	-0.009	24.410	0.049	0.049	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.848	0.939	26.408	9.031	9.031	0.000	0.000	0.000	0.000
148	A	150	CYS	0	-0.060	0.008	23.687	0.087	0.087	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.023	-0.012	27.336	0.256	0.256	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.001	0.009	26.218	-0.075	-0.075	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.920	0.956	30.675	8.530	8.530	0.000	0.000	0.000	0.000
152	A	154	ILE	0	0.016	0.021	33.412	-0.215	-0.215	0.000	0.000	0.000	0.000
153	A	155	SER	0	0.078	0.012	35.561	0.256	0.256	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.859	-0.921	36.783	-7.852	-7.852	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.835	0.896	34.701	8.016	8.016	0.000	0.000	0.000	0.000
156	A	158	THR	0	-0.056	-0.013	33.577	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	159	PRO	0	-0.008	0.022	29.142	-0.156	-0.156	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.021	-0.036	28.575	-0.358	-0.358	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.006	-0.023	24.518	-0.323	-0.323	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.003	0.003	23.593	-0.521	-0.521	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.038	0.015	24.045	-0.443	-0.443	0.000	0.000	0.000	0.000
162	A	164	ILE	0	-0.027	0.004	22.229	-0.098	-0.098	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.023	0.004	18.865	-0.561	-0.561	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.806	-0.909	19.657	-14.118	-14.118	0.000	0.000	0.000	0.000
165	A	167	ASN	0	-0.021	-0.044	22.015	0.246	0.246	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.018	0.014	19.065	-0.233	-0.233	0.000	0.000	0.000	0.000
167	A	169	ASN	0	0.015	0.001	15.612	-1.632	-1.632	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.034	-0.001	17.353	-0.653	-0.653	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.015	-0.011	19.900	-0.201	-0.201	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.008	0.013	14.611	-0.180	-0.180	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.931	0.968	14.915	17.943	17.943	0.000	0.000	0.000	0.000
172	A	174	TYR	0	-0.006	-0.040	16.984	-0.179	-0.179	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.028	0.014	17.592	0.116	0.116	0.000	0.000	0.000	0.000
174	A	176	SER	0	-0.019	-0.003	12.860	0.073	0.073	0.000	0.000	0.000	0.000
175	A	177	ILE	0	-0.023	-0.011	15.746	-0.117	-0.117	0.000	0.000	0.000	0.000
176	A	178	CYS	0	-0.020	-0.007	18.496	0.641	0.641	0.000	0.000	0.000	0.000
177	A	179	GLN	0	0.003	-0.007	16.268	-0.860	-0.860	0.000	0.000	0.000	0.000
178	A	180	GLN	0	-0.051	-0.026	15.445	0.376	0.376	0.000	0.000	0.000	0.000
179	A	181	ASN	0	-0.076	-0.053	17.806	0.545	0.545	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.044	0.029	20.954	0.695	0.695	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.065	-0.015	22.441	0.644	0.644	0.000	0.000	0.000	0.000
182	A	184	VAL	0	0.014	-0.002	22.075	-0.666	-0.666	0.000	0.000	0.000	0.000
183	A	185	PRO	0	-0.068	-0.012	19.676	0.596	0.596	0.000	0.000	0.000	0.000
184	A	186	ILE	0	0.025	0.010	22.974	-0.142	-0.142	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.003	0.001	20.306	0.019	0.019	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.804	-0.924	23.560	-9.867	-9.867	0.000	0.000	0.000	0.000
187	A	189	PRO	0	-0.025	-0.008	24.318	0.048	0.048	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.803	-0.904	26.521	-8.832	-8.832	0.000	0.000	0.000	0.000
189	A	191	ILE	0	-0.050	-0.017	28.653	0.004	0.004	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.030	-0.015	31.757	0.169	0.169	0.000	0.000	0.000	0.000
191	A	193	PRO	0	-0.015	-0.011	35.324	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.888	-0.948	38.269	-7.623	-7.623	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.018	-0.001	39.139	-0.164	-0.164	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.902	-0.948	41.565	-7.015	-7.015	0.000	0.000	0.000	0.000
195	A	197	HIS	0	-0.007	0.010	38.061	0.121	0.121	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.745	-0.896	39.996	-7.698	-7.698	0.000	0.000	0.000	0.000
197	A	199	LEU	0	0.000	0.020	38.366	-0.211	-0.211	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.916	0.953	37.019	7.581	7.581	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.883	0.939	34.674	8.227	8.227	0.000	0.000	0.000	0.000
200	A	202	CYS	0	0.021	0.042	34.171	-0.327	-0.327	0.000	0.000	0.000	0.000
201	A	203	GLN	0	-0.027	-0.011	32.465	-0.088	-0.088	0.000	0.000	0.000	0.000
202	A	204	TYR	0	-0.005	-0.008	30.096	-0.449	-0.449	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.011	-0.004	29.484	-0.386	-0.386	0.000	0.000	0.000	0.000
204	A	206	THR	0	0.034	-0.001	28.275	-0.395	-0.395	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.835	-0.896	26.799	-10.518	-10.518	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.875	0.937	24.895	10.541	10.541	0.000	0.000	0.000	0.000
207	A	209	VAL	0	0.037	0.026	23.547	-0.564	-0.564	0.000	0.000	0.000	0.000
208	A	210	LEU	0	0.015	0.007	22.661	-0.606	-0.606	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.010	0.007	20.671	-0.667	-0.667	0.000	0.000	0.000	0.000
210	A	212	ALA	0	-0.004	0.004	18.805	-0.895	-0.895	0.000	0.000	0.000	0.000
211	A	213	VAL	0	0.006	-0.001	17.923	-0.847	-0.847	0.000	0.000	0.000	0.000
212	A	214	TYR	0	0.067	0.014	17.252	-0.875	-0.875	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.775	0.881	11.227	20.914	20.914	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.045	0.019	13.110	-1.512	-1.512	0.000	0.000	0.000	0.000
215	A	217	LEU	0	0.004	-0.016	13.240	-1.258	-1.258	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.005	0.004	9.775	-1.060	-1.060	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.858	-0.901	8.836	-26.419	-26.419	0.000	0.000	0.000	0.000
218	A	220	HIS	0	-0.073	-0.040	8.720	-2.412	-2.412	0.000	0.000	0.000	0.000
220	A	222	VAL	0	-0.009	0.004	9.729	0.570	0.570	0.000	0.000	0.000	0.000
221	A	223	TYR	0	0.000	0.005	13.549	-0.060	-0.060	0.000	0.000	0.000	0.000
222	A	224	LEU	0	0.052	0.029	15.016	1.346	1.346	0.000	0.000	0.000	0.000
223	A	225	GLU	-1	-0.855	-0.925	16.197	-17.602	-17.602	0.000	0.000	0.000	0.000
224	A	226	GLY	0	0.001	-0.003	18.833	0.715	0.715	0.000	0.000	0.000	0.000
225	A	227	THR	0	-0.081	-0.052	18.680	-0.024	-0.024	0.000	0.000	0.000	0.000
226	A	228	LEU	0	0.033	0.013	21.605	0.408	0.408	0.000	0.000	0.000	0.000
227	A	229	LEU	0	-0.029	0.006	23.134	-0.300	-0.300	0.000	0.000	0.000	0.000
228	A	230	LYS	0	-0.018	0.012	25.444	0.399	0.399	0.000	0.000	0.000	0.000
229	A	231	PRO	0	0.022	0.018	27.774	-0.035	-0.035	0.000	0.000	0.000	0.000
230	A	232	ASN	0	0.030	0.001	29.377	0.059	0.059	0.000	0.000	0.000	0.000
231	A	233	MET	0	0.002	0.017	32.054	-0.114	-0.114	0.000	0.000	0.000	0.000
232	A	234	VAL	0	-0.041	-0.023	32.460	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	235	THR	0	0.026	-0.016	35.167	0.118	0.118	0.000	0.000	0.000	0.000
234	A	236	PRO	0	-0.021	-0.019	38.422	-0.132	-0.132	0.000	0.000	0.000	0.000
235	A	237	GLY	0	0.005	0.009	40.530	-0.103	-0.103	0.000	0.000	0.000	0.000
236	A	238	HIS	0	-0.004	-0.015	41.080	0.240	0.240	0.000	0.000	0.000	0.000
237	A	239	ALA	0	-0.040	-0.012	44.066	0.169	0.169	0.000	0.000	0.000	0.000
238	A	240	CYS	0	-0.077	-0.015	43.722	0.126	0.126	0.000	0.000	0.000	0.000
239	A	241	PRO	0	-0.007	-0.013	45.854	0.067	0.067	0.000	0.000	0.000	0.000
240	A	242	ILE	0	-0.053	-0.024	45.201	0.123	0.123	0.000	0.000	0.000	0.000
241	A	243	LYS	1	0.943	0.974	46.673	5.791	5.791	0.000	0.000	0.000	0.000
242	A	244	TYR	0	0.032	0.003	42.867	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	245	THR	0	-0.027	-0.030	45.534	0.101	0.101	0.000	0.000	0.000	0.000
244	A	246	PRO	0	0.040	0.023	43.294	-0.168	-0.168	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.839	-0.943	41.820	-7.195	-7.195	0.000	0.000	0.000	0.000
246	A	248	GLU	-1	-0.873	-0.911	41.072	-7.109	-7.109	0.000	0.000	0.000	0.000
247	A	249	ILE	0	0.024	0.017	38.507	-0.241	-0.241	0.000	0.000	0.000	0.000
248	A	250	ALA	0	0.002	0.018	37.447	-0.319	-0.319	0.000	0.000	0.000	0.000
249	A	251	MET	0	0.010	0.001	36.307	-0.364	-0.364	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.014	0.019	35.437	-0.292	-0.292	0.000	0.000	0.000	0.000
251	A	253	THR	0	0.022	-0.007	32.851	-0.373	-0.373	0.000	0.000	0.000	0.000
252	A	254	VAL	0	-0.016	-0.006	31.743	-0.389	-0.389	0.000	0.000	0.000	0.000
253	A	255	THR	0	-0.073	-0.050	30.766	-0.327	-0.327	0.000	0.000	0.000	0.000
254	A	256	ALA	0	0.020	-0.004	29.540	-0.333	-0.333	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.007	0.017	27.141	-0.470	-0.470	0.000	0.000	0.000	0.000
256	A	258	ARG	1	0.846	0.929	25.818	9.649	9.649	0.000	0.000	0.000	0.000
257	A	259	ARG	1	0.827	0.901	25.456	9.848	9.848	0.000	0.000	0.000	0.000
258	A	260	THR	0	-0.083	-0.046	22.660	-0.347	-0.347	0.000	0.000	0.000	0.000
259	A	261	VAL	0	0.008	0.017	21.336	-0.713	-0.713	0.000	0.000	0.000	0.000
260	A	262	PRO	0	0.000	-0.001	17.420	0.181	0.181	0.000	0.000	0.000	0.000
261	A	263	PRO	0	-0.031	-0.038	19.844	0.122	0.122	0.000	0.000	0.000	0.000
262	A	264	ALA	0	0.001	0.025	17.682	0.323	0.323	0.000	0.000	0.000	0.000
263	A	265	VAL	0	-0.008	0.001	19.699	0.038	0.038	0.000	0.000	0.000	0.000
264	A	266	PRO	0	0.021	0.024	21.780	0.525	0.525	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.006	-0.016	24.818	0.567	0.567	0.000	0.000	0.000	0.000
266	A	268	VAL	0	-0.045	-0.015	26.514	-0.397	-0.397	0.000	0.000	0.000	0.000
267	A	269	THR	0	-0.019	-0.019	28.691	0.288	0.288	0.000	0.000	0.000	0.000
268	A	270	PHE	0	0.040	0.014	31.244	-0.101	-0.101	0.000	0.000	0.000	0.000
269	A	271	LEU	0	0.012	0.018	31.142	0.239	0.239	0.000	0.000	0.000	0.000
270	A	272	SER	0	-0.028	-0.017	34.278	0.077	0.077	0.000	0.000	0.000	0.000
271	A	273	GLY	0	0.025	0.016	36.959	0.127	0.127	0.000	0.000	0.000	0.000
272	A	274	GLY	0	-0.063	-0.047	37.965	0.109	0.109	0.000	0.000	0.000	0.000
273	A	275	GLN	0	0.002	0.014	38.563	0.255	0.255	0.000	0.000	0.000	0.000
274	A	276	SER	0	-0.042	-0.040	42.749	0.030	0.030	0.000	0.000	0.000	0.000
275	A	277	GLU	-1	-0.811	-0.915	44.722	-6.710	-6.710	0.000	0.000	0.000	0.000
276	A	278	GLU	-1	-0.768	-0.844	45.267	-6.644	-6.644	0.000	0.000	0.000	0.000
277	A	279	GLU	-1	-0.833	-0.887	43.593	-7.105	-7.105	0.000	0.000	0.000	0.000
278	A	280	ALA	0	0.029	0.013	40.698	-0.124	-0.124	0.000	0.000	0.000	0.000
279	A	281	SER	0	0.017	0.000	41.040	-0.147	-0.147	0.000	0.000	0.000	0.000
280	A	282	PHE	0	0.003	0.000	42.990	-0.108	-0.108	0.000	0.000	0.000	0.000
281	A	283	ASN	0	0.012	-0.011	39.991	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	284	LEU	0	-0.040	-0.009	36.153	-0.160	-0.160	0.000	0.000	0.000	0.000
283	A	285	ASN	0	0.029	0.007	38.941	-0.235	-0.235	0.000	0.000	0.000	0.000
284	A	286	ALA	0	0.018	0.008	41.121	-0.041	-0.041	0.000	0.000	0.000	0.000
285	A	287	ILE	0	-0.023	-0.028	34.966	-0.115	-0.115	0.000	0.000	0.000	0.000
286	A	288	ASN	0	-0.068	-0.049	35.886	-0.348	-0.348	0.000	0.000	0.000	0.000
287	A	289	ARG	1	0.930	0.985	37.846	6.887	6.887	0.000	0.000	0.000	0.000
288	A	290	CYS	0	-0.053	0.004	36.236	0.114	0.114	0.000	0.000	0.000	0.000
289	A	291	PRO	0	0.008	-0.008	37.202	-0.178	-0.178	0.000	0.000	0.000	0.000
290	A	292	LEU	0	-0.023	0.000	33.000	-0.129	-0.129	0.000	0.000	0.000	0.000
291	A	293	PRO	0	0.021	-0.002	30.798	-0.104	-0.104	0.000	0.000	0.000	0.000
292	A	294	ARG	1	0.867	0.937	29.516	8.597	8.597	0.000	0.000	0.000	0.000
293	A	295	PRO	0	-0.041	-0.014	25.127	0.164	0.164	0.000	0.000	0.000	0.000
294	A	296	TRP	0	0.045	0.040	23.413	-0.195	-0.195	0.000	0.000	0.000	0.000
295	A	297	ALA	0	0.018	0.013	27.715	0.395	0.395	0.000	0.000	0.000	0.000
296	A	298	LEU	0	-0.033	-0.010	29.957	-0.262	-0.262	0.000	0.000	0.000	0.000
297	A	299	THR	0	0.007	-0.002	32.574	0.288	0.288	0.000	0.000	0.000	0.000
298	A	300	PHE	0	0.062	0.038	34.143	-0.119	-0.119	0.000	0.000	0.000	0.000
299	A	301	SER	0	0.047	0.020	31.984	-0.056	-0.056	0.000	0.000	0.000	0.000
300	A	302	TYR	0	-0.019	-0.026	34.531	-0.054	-0.054	0.000	0.000	0.000	0.000
301	A	303	GLY	0	0.061	0.045	37.844	0.029	0.029	0.000	0.000	0.000	0.000
302	A	304	ARG	1	0.917	0.931	39.347	7.158	7.158	0.000	0.000	0.000	0.000
303	A	305	ALA	0	0.024	0.014	41.111	0.163	0.163	0.000	0.000	0.000	0.000
304	A	306	LEU	0	0.005	0.015	39.671	0.075	0.075	0.000	0.000	0.000	0.000
305	A	307	GLN	0	0.017	0.018	41.130	0.211	0.211	0.000	0.000	0.000	0.000
306	A	308	ALA	0	-0.030	0.002	45.750	0.090	0.090	0.000	0.000	0.000	0.000
307	A	309	SER	0	-0.020	-0.031	47.838	0.133	0.133	0.000	0.000	0.000	0.000
308	A	310	ALA	0	0.011	0.015	48.254	0.121	0.121	0.000	0.000	0.000	0.000
309	A	311	LEU	0	-0.002	-0.003	47.224	0.109	0.109	0.000	0.000	0.000	0.000
310	A	312	ASN	0	-0.019	-0.007	50.248	0.207	0.207	0.000	0.000	0.000	0.000
311	A	313	ALA	0	0.035	0.023	53.185	0.131	0.131	0.000	0.000	0.000	0.000
312	A	314	TRP	0	0.015	0.007	50.985	0.035	0.035	0.000	0.000	0.000	0.000
313	A	315	ARG	1	0.879	0.914	54.067	5.759	5.759	0.000	0.000	0.000	0.000
314	A	316	GLY	0	0.036	0.012	54.406	0.083	0.083	0.000	0.000	0.000	0.000
315	A	317	GLN	0	-0.085	-0.028	55.555	0.008	0.008	0.000	0.000	0.000	0.000
316	A	318	ARG	1	0.940	0.961	56.859	5.454	5.454	0.000	0.000	0.000	0.000
317	A	319	ASP	-1	-0.842	-0.926	57.942	-5.307	-5.307	0.000	0.000	0.000	0.000
318	A	320	ASN	0	-0.017	-0.006	57.281	0.058	0.058	0.000	0.000	0.000	0.000
319	A	321	ALA	0	-0.023	-0.002	53.993	-0.095	-0.095	0.000	0.000	0.000	0.000
320	A	322	GLY	0	0.065	0.033	53.664	-0.101	-0.101	0.000	0.000	0.000	0.000
321	A	323	ALA	0	0.016	0.005	54.612	-0.061	-0.061	0.000	0.000	0.000	0.000
322	A	324	ALA	0	-0.003	-0.002	51.751	-0.063	-0.063	0.000	0.000	0.000	0.000
323	A	325	THR	0	-0.016	-0.021	49.457	-0.098	-0.098	0.000	0.000	0.000	0.000
324	A	326	GLU	-1	-0.821	-0.877	50.119	-6.143	-6.143	0.000	0.000	0.000	0.000
325	A	327	GLU	-1	-0.848	-0.910	51.327	-6.019	-6.019	0.000	0.000	0.000	0.000
326	A	328	PHE	0	-0.006	-0.009	42.798	-0.135	-0.135	0.000	0.000	0.000	0.000
327	A	329	ILE	0	-0.011	0.003	46.570	-0.169	-0.169	0.000	0.000	0.000	0.000
328	A	330	LYS	1	0.847	0.917	47.325	5.845	5.845	0.000	0.000	0.000	0.000
329	A	331	ARG	1	0.825	0.898	45.123	6.728	6.728	0.000	0.000	0.000	0.000
330	A	332	ALA	0	0.020	0.002	43.114	-0.172	-0.172	0.000	0.000	0.000	0.000
331	A	333	GLU	-1	-0.834	-0.920	43.363	-6.733	-6.733	0.000	0.000	0.000	0.000
332	A	334	VAL	0	0.005	0.020	45.084	-0.080	-0.080	0.000	0.000	0.000	0.000
333	A	335	ASN	0	0.015	0.004	40.804	-0.160	-0.160	0.000	0.000	0.000	0.000
334	A	336	GLY	0	0.025	0.010	40.342	-0.210	-0.210	0.000	0.000	0.000	0.000
335	A	337	LEU	0	-0.045	-0.012	41.116	-0.112	-0.112	0.000	0.000	0.000	0.000
336	A	338	ALA	0	0.037	0.017	41.474	-0.067	-0.067	0.000	0.000	0.000	0.000
337	A	339	ALA	0	-0.031	-0.020	36.940	-0.146	-0.146	0.000	0.000	0.000	0.000
338	A	340	GLN	0	-0.078	-0.037	37.112	-0.159	-0.159	0.000	0.000	0.000	0.000
339	A	341	GLY	0	-0.020	0.000	39.419	0.050	0.050	0.000	0.000	0.000	0.000
340	A	342	LYS	1	0.849	0.917	41.399	7.559	7.559	0.000	0.000	0.000	0.000
341	A	343	TYR	0	-0.045	-0.055	44.676	0.072	0.072	0.000	0.000	0.000	0.000
342	A	344	GLU	-2	-1.857	-1.918	46.387	-12.718	-12.718	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:HIS)