FMO DATABASE

FMODB ID: RLRR8

Calculation Name: 5TKL-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,6-di-o-phosphono-d-fructose | 1,3-dihydroxyacetonephosphate | glyceraldehyde-3-phosphate

Ligand 3-letter code: P6F | 13P | G3H

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5TKL

Chain ID: A

ChEMBL ID:

UniProt ID: Q8I8I2

Base Structure: X-ray

Registration Date: 2025-10-06

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	350
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5482565.003551
FMO2-HF: Nuclear repulsion	5349370.73759
FMO2-HF: Total energy	-133194.265961
FMO2-MP2: Total energy	-133581.363884

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:1:MET)

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

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.
-28.464	-22.076	5.227	-4.43	-7.185	-0.046

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / 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	3	GLY	0	0.005	-0.007	3.015	-6.064	-3.821	0.346	-1.166	-1.423	-0.007
4	A	4	TYR	0	-0.004	0.006	2.572	-6.930	-2.851	4.882	-3.254	-5.708	-0.039
5	A	5	GLY	0	0.039	0.030	4.651	2.833	2.899	-0.001	-0.010	-0.054	0.000
6	A	6	LEU	0	-0.022	-0.020	5.867	-5.750	-5.750	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.022	-0.003	6.621	1.659	1.659	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.034	0.020	9.089	1.970	1.970	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.010	-0.021	12.798	0.210	0.210	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.034	0.003	13.288	0.727	0.727	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.849	-0.910	16.874	-16.098	-16.098	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.009	-0.001	18.307	0.741	0.741	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.023	0.009	16.315	0.502	0.502	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.934	0.983	18.465	13.150	13.150	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.782	-0.846	21.467	-11.536	-11.536	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.045	-0.011	19.356	0.553	0.553	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.068	0.020	20.806	0.531	0.531	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.988	-1.008	22.865	-11.536	-11.536	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.007	-0.003	26.203	0.857	0.857	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.035	0.024	24.560	0.437	0.437	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.954	0.974	23.639	12.899	12.899	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.872	0.947	28.156	10.838	10.838	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.000	-0.002	28.749	0.370	0.370	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.006	0.014	29.091	0.311	0.311	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.003	0.010	31.025	0.011	0.011	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.001	-0.012	33.223	0.185	0.185	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.023	-0.007	36.091	0.146	0.146	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.835	0.919	36.580	8.424	8.424	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.078	0.052	35.620	-0.244	-0.244	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.074	-0.023	31.830	0.086	0.086	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.034	0.021	36.496	0.141	0.141	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.032	-0.024	37.139	-0.170	-0.170	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.045	0.015	38.620	0.239	0.239	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.782	-0.877	36.239	-8.744	-8.744	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.876	-0.932	38.922	-7.597	-7.597	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.078	0.040	40.000	0.136	0.136	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.065	0.026	41.869	0.069	0.069	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.051	0.023	44.548	0.178	0.178	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.070	-0.039	42.049	0.090	0.090	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.004	-0.008	44.756	0.088	0.088	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.873	0.924	46.655	6.332	6.332	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.972	0.998	45.512	6.985	6.985	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.927	0.972	42.926	7.290	7.290	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.041	0.025	49.539	0.083	0.083	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.767	-0.864	52.483	-6.010	-6.010	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.098	-0.060	52.282	0.125	0.125	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.074	-0.048	53.787	0.045	0.045	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.023	0.028	56.494	0.078	0.078	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.029	-0.003	54.741	0.067	0.067	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.871	-0.938	55.371	-5.673	-5.673	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.031	-0.016	48.668	-0.107	-0.107	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.050	0.026	51.994	-0.133	-0.133	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.859	-0.927	48.712	-6.571	-6.571	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.082	0.038	50.638	-0.071	-0.071	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.010	-0.014	53.039	0.022	0.022	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.748	0.841	46.522	6.653	6.653	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.043	0.029	48.410	-0.101	-0.101	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.023	-0.004	49.590	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.025	-0.041	47.001	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.867	0.925	43.272	7.263	7.263	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.808	-0.911	46.771	-6.377	-6.377	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.072	0.007	49.166	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.006	-0.004	44.526	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.017	-0.013	41.857	-0.058	-0.058	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.036	-0.030	45.859	0.011	0.011	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.047	-0.030	47.627	0.192	0.192	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.956	0.970	47.917	6.001	6.001	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.000	-0.007	47.459	0.100	0.100	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.040	0.012	43.577	-0.082	-0.082	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.019	0.014	41.747	-0.159	-0.159	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.099	-0.043	41.518	-0.163	-0.163	0.000	0.000	0.000	0.000
72	A	72	TYR	0	0.052	0.016	41.570	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.031	-0.012	38.969	-0.165	-0.165	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.018	-0.022	34.244	0.107	0.107	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.012	-0.007	34.653	-0.157	-0.157	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.003	0.002	35.711	0.170	0.170	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.057	-0.023	33.413	-0.176	-0.176	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.010	0.006	36.165	0.289	0.289	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.029	-0.003	36.694	-0.255	-0.255	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.811	-0.894	36.196	-8.706	-8.706	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.798	-0.867	38.516	-6.930	-6.930	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.005	-0.016	41.371	0.046	0.046	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.028	-0.004	35.168	0.038	0.038	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.010	-0.009	35.933	-0.093	-0.093	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.066	-0.022	41.793	0.080	0.080	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.916	0.953	45.030	6.551	6.551	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.049	0.019	47.858	0.024	0.024	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.010	-0.002	50.096	0.045	0.045	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.011	0.010	52.909	0.059	0.059	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.012	0.010	51.719	0.039	0.039	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.015	-0.011	47.119	-0.077	-0.077	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.016	0.008	43.700	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.014	0.007	42.659	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.019	0.002	38.197	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.856	-0.927	40.700	-7.698	-7.698	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.031	-0.013	43.200	0.064	0.064	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.037	-0.008	38.523	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.903	0.940	38.030	8.101	8.101	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.036	-0.004	40.918	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.796	-0.883	43.313	-6.871	-6.871	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.019	-0.011	39.780	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.072	-0.014	38.142	-0.235	-0.235	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.006	-0.013	31.670	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.032	0.005	34.914	0.023	0.023	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.048	0.019	32.558	-0.388	-0.388	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.006	31.136	0.343	0.343	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.789	0.887	31.706	8.487	8.487	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.020	-0.013	27.967	0.152	0.152	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.837	-0.907	30.846	-9.760	-9.760	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.823	0.914	31.563	10.303	10.303	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.018	0.004	34.538	0.260	0.260	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.037	-0.028	33.944	-0.265	-0.265	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.916	-0.954	34.923	-8.725	-8.725	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.007	0.003	35.587	-0.193	-0.193	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.030	0.028	30.706	-0.080	-0.080	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.024	0.002	33.736	0.247	0.247	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.026	-0.016	35.557	-0.146	-0.146	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.014	0.004	34.515	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.781	-0.876	37.707	-7.252	-7.252	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.858	-0.951	39.799	-7.725	-7.725	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.735	-0.838	34.792	-9.262	-9.262	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.779	0.879	34.997	8.132	8.132	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.069	0.052	30.762	-0.280	-0.280	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.039	-0.042	29.598	0.310	0.310	0.000	0.000	0.000	0.000
125	A	125	MET	0	0.036	0.037	29.782	-0.485	-0.485	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.046	-0.021	30.085	0.117	0.117	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.020	0.018	23.585	0.029	0.029	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.852	-0.915	26.613	-11.175	-11.175	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.030	0.003	28.068	0.399	0.399	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.028	-0.001	24.626	0.172	0.172	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.061	0.019	22.944	0.134	0.134	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.844	-0.917	25.227	-11.084	-11.084	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.763	0.897	28.553	10.755	10.755	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.002	-0.010	26.341	0.171	0.171	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.890	0.951	25.084	12.506	12.506	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.971	0.976	29.027	10.063	10.063	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.052	-0.067	30.574	0.117	0.117	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.061	-0.056	27.219	0.318	0.318	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.944	-0.970	30.676	-9.647	-9.647	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.053	-0.019	33.375	0.258	0.258	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.021	-0.010	34.086	0.245	0.245	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.035	-0.006	31.845	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.832	0.892	28.678	10.211	10.211	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.027	0.005	27.695	-0.429	-0.429	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.018	0.014	26.763	0.386	0.386	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.819	0.913	28.523	9.374	9.374	0.000	0.000	0.000	0.000
147	A	147	TRP	0	0.047	0.016	27.589	0.198	0.198	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.793	0.885	29.392	8.552	8.552	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.013	0.018	29.083	0.079	0.079	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.021	-0.020	31.064	0.117	0.117	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.002	0.007	30.147	-0.082	-0.082	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.025	0.009	34.514	0.133	0.133	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.025	0.011	36.929	-0.225	-0.225	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.826	-0.924	38.935	-7.217	-7.217	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.003	-0.001	40.105	-0.143	-0.143	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.023	-0.007	41.255	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.805	0.893	41.007	7.241	7.241	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.015	0.010	37.553	-0.152	-0.152	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.780	0.908	35.957	7.640	7.640	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.008	-0.002	32.362	0.129	0.129	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.014	-0.036	32.932	-0.311	-0.311	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.011	-0.022	27.923	-0.190	-0.190	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.009	0.029	27.754	-0.486	-0.486	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.009	0.006	28.630	-0.378	-0.378	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.015	-0.005	26.063	-0.249	-0.249	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.040	-0.031	23.112	-0.579	-0.579	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.918	-0.957	24.377	-12.407	-12.407	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.007	-0.003	26.010	-0.284	-0.284	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.006	-0.003	22.269	-0.220	-0.220	0.000	0.000	0.000	0.000
170	A	170	HIS	0	-0.009	-0.006	20.315	-0.443	-0.443	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.053	0.021	22.008	-0.420	-0.420	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.035	-0.017	23.935	-0.179	-0.179	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.009	0.011	18.320	-0.202	-0.202	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.921	0.964	18.935	14.889	14.889	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.024	-0.047	20.613	-0.134	-0.134	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.032	0.017	20.149	0.026	0.026	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.036	0.021	16.526	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.039	-0.019	18.211	-0.114	-0.114	0.000	0.000	0.000	0.000
179	A	179	CYS	0	-0.034	-0.012	20.933	0.550	0.550	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.035	-0.024	17.614	-0.634	-0.634	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.017	-0.005	18.125	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.088	-0.061	19.505	0.520	0.520	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.849	0.914	22.149	13.105	13.105	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.044	-0.006	23.667	0.556	0.556	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.027	0.005	23.675	-0.484	-0.484	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.060	-0.006	21.389	0.596	0.596	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.020	0.007	24.681	-0.133	-0.133	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.005	0.005	22.733	0.175	0.175	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.735	-0.868	26.174	-9.208	-9.208	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.002	0.011	27.224	0.107	0.107	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.816	-0.912	29.816	-8.397	-8.397	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.005	0.003	31.715	0.040	0.040	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.088	-0.044	34.913	0.117	0.117	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.001	-0.011	38.552	0.019	0.019	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.910	-0.947	41.480	-7.444	-7.444	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.079	0.047	42.436	-0.180	-0.180	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.020	-0.012	44.951	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	198	HIS	0	0.008	0.013	40.998	0.142	0.142	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.756	-0.893	43.912	-7.150	-7.150	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.019	-0.011	40.151	-0.185	-0.185	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.040	-0.035	39.228	-0.260	-0.260	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.050	0.031	37.937	-0.238	-0.238	0.000	0.000	0.000	0.000
203	A	203	CYS	0	-0.039	0.009	36.938	-0.306	-0.306	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.034	0.021	34.906	-0.314	-0.314	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.925	-0.955	33.214	-9.045	-9.045	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.022	-0.015	32.037	-0.407	-0.407	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.010	-0.026	30.818	-0.366	-0.366	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.846	-0.921	28.885	-10.535	-10.535	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.943	0.972	27.336	9.735	9.735	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.004	-0.001	26.502	-0.520	-0.520	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.007	0.002	25.609	-0.529	-0.529	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.030	0.019	22.950	-0.661	-0.661	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.013	0.001	21.463	-0.823	-0.823	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.010	0.000	21.125	-0.698	-0.698	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.030	-0.007	19.641	-0.717	-0.717	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.810	0.903	14.027	19.222	19.222	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.048	0.023	16.126	-1.237	-1.237	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.003	-0.012	16.624	-0.816	-0.816	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.045	-0.014	11.796	-1.702	-1.702	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.797	-0.881	12.033	-23.217	-23.217	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.106	-0.059	12.513	-0.381	-0.381	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.035	-0.021	8.580	-1.443	-1.443	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.036	-0.009	11.957	0.394	0.394	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.001	0.017	14.857	-0.296	-0.296	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.033	0.010	16.083	1.281	1.281	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.820	-0.930	16.299	-17.880	-17.880	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.018	-0.016	19.563	0.763	0.763	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.002	-0.004	20.699	0.166	0.166	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.003	-0.009	22.529	0.337	0.337	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.010	0.021	25.047	-0.191	-0.191	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.792	0.893	27.053	9.564	9.564	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.048	0.030	29.861	0.050	0.050	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.021	0.001	31.522	0.043	0.043	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.031	0.015	34.187	-0.091	-0.091	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.010	0.003	34.677	0.012	0.012	0.000	0.000	0.000	0.000
236	A	236	THR	0	-0.003	-0.042	37.483	0.106	0.106	0.000	0.000	0.000	0.000
237	A	237	HIS	0	0.014	0.018	41.204	-0.153	-0.153	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.013	0.019	43.380	-0.089	-0.089	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.030	-0.033	44.284	0.161	0.161	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.896	-0.943	46.583	-6.543	-6.543	0.000	0.000	0.000	0.000
241	A	241	CYS	0	-0.117	-0.047	46.443	0.148	0.148	0.000	0.000	0.000	0.000
242	A	242	PRO	0	-0.009	-0.003	49.594	0.006	0.006	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.881	0.950	47.605	6.791	6.791	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.039	0.008	48.100	-0.147	-0.147	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.021	-0.004	44.440	0.061	0.061	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.003	-0.021	46.468	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	247	HIS	1	0.848	0.886	44.696	6.726	6.726	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.897	-0.933	43.270	-7.049	-7.049	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.818	-0.890	42.287	-7.194	-7.194	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.011	-0.004	40.157	-0.252	-0.252	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.012	0.014	38.845	-0.296	-0.296	0.000	0.000	0.000	0.000
252	A	252	PHE	0	0.022	0.011	37.490	-0.305	-0.305	0.000	0.000	0.000	0.000
253	A	253	TYR	0	0.055	0.011	36.586	-0.329	-0.329	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.005	-0.001	34.143	-0.343	-0.343	0.000	0.000	0.000	0.000
255	A	255	VAL	0	0.004	-0.006	32.997	-0.400	-0.400	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.769	0.884	31.961	8.732	8.732	0.000	0.000	0.000	0.000
257	A	257	SER	0	0.030	-0.012	31.008	-0.328	-0.328	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.022	0.003	28.476	-0.461	-0.461	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.919	0.958	27.126	9.606	9.606	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.784	0.888	27.087	9.686	9.686	0.000	0.000	0.000	0.000
261	A	261	THR	0	-0.069	-0.040	24.170	-0.380	-0.380	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.017	0.006	22.789	-0.645	-0.645	0.000	0.000	0.000	0.000
263	A	263	PRO	0	0.009	0.002	18.614	0.100	0.100	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.013	-0.020	20.659	0.103	0.103	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.001	0.015	18.298	0.171	0.171	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.033	-0.003	20.258	0.022	0.022	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.028	0.000	22.499	0.534	0.534	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.019	-0.011	25.428	0.524	0.524	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.031	-0.007	27.349	-0.360	-0.360	0.000	0.000	0.000	0.000
270	A	270	MET	0	-0.014	-0.003	29.643	0.327	0.327	0.000	0.000	0.000	0.000
271	A	271	PHE	0	0.049	0.013	32.401	-0.039	-0.039	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.025	0.003	33.733	0.250	0.250	0.000	0.000	0.000	0.000
273	A	273	SER	0	0.011	-0.009	36.480	0.021	0.021	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.019	0.003	39.472	0.145	0.145	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.102	-0.049	40.380	0.075	0.075	0.000	0.000	0.000	0.000
276	A	276	GLN	0	0.026	0.003	40.374	0.246	0.246	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.010	-0.014	45.089	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.786	-0.886	46.399	-6.657	-6.657	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.676	-0.780	46.719	-6.584	-6.584	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.847	-0.908	45.850	-6.760	-6.760	0.000	0.000	0.000	0.000
281	A	281	ALA	0	-0.005	-0.003	42.331	-0.155	-0.155	0.000	0.000	0.000	0.000
282	A	282	SER	0	0.016	0.001	42.064	-0.154	-0.154	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.013	-0.004	43.581	-0.126	-0.126	0.000	0.000	0.000	0.000
284	A	284	ASN	0	0.040	0.018	41.004	0.030	0.030	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.044	-0.005	37.048	-0.168	-0.168	0.000	0.000	0.000	0.000
286	A	286	ASN	0	0.031	0.010	39.762	-0.210	-0.210	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.865	-0.903	42.107	-7.116	-7.116	0.000	0.000	0.000	0.000
288	A	288	MET	0	-0.012	0.005	36.535	-0.204	-0.204	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.054	-0.019	36.362	-0.382	-0.382	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.837	0.900	38.748	6.985	6.985	0.000	0.000	0.000	0.000
291	A	291	MET	0	-0.077	-0.021	37.408	0.053	0.053	0.000	0.000	0.000	0.000
292	A	292	GLY	0	-0.005	0.026	35.920	-0.244	-0.244	0.000	0.000	0.000	0.000
293	A	293	PRO	0	-0.038	-0.029	33.610	0.183	0.183	0.000	0.000	0.000	0.000
294	A	294	HIS	0	-0.004	-0.023	31.157	-0.341	-0.341	0.000	0.000	0.000	0.000
295	A	295	PRO	0	-0.067	-0.034	26.133	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	296	PHE	0	0.033	0.015	25.247	-0.347	-0.347	0.000	0.000	0.000	0.000
297	A	297	GLN	0	-0.001	0.003	28.019	0.606	0.606	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.017	0.023	30.862	-0.178	-0.178	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.027	-0.024	33.290	0.393	0.393	0.000	0.000	0.000	0.000
300	A	300	PHE	0	0.026	0.029	35.082	-0.105	-0.105	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.017	0.005	33.935	-0.175	-0.175	0.000	0.000	0.000	0.000
302	A	302	TYR	0	-0.028	-0.036	36.069	-0.044	-0.044	0.000	0.000	0.000	0.000
303	A	303	GLY	0	0.080	0.051	39.617	0.029	0.029	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.903	0.928	40.471	7.757	7.757	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.040	0.020	42.630	0.151	0.151	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.013	0.010	41.504	0.033	0.033	0.000	0.000	0.000	0.000
307	A	307	GLN	0	-0.017	0.002	42.913	0.269	0.269	0.000	0.000	0.000	0.000
308	A	308	ALA	0	-0.025	0.009	47.264	0.135	0.135	0.000	0.000	0.000	0.000
309	A	309	SER	0	0.026	-0.039	49.731	0.195	0.195	0.000	0.000	0.000	0.000
310	A	310	CYS	0	-0.044	0.006	49.082	0.157	0.157	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.007	-0.006	48.706	0.124	0.124	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.923	0.963	52.584	6.109	6.109	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.027	0.012	54.987	0.154	0.154	0.000	0.000	0.000	0.000
314	A	314	TRP	0	0.005	0.004	52.603	0.060	0.060	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.884	0.919	56.406	5.530	5.530	0.000	0.000	0.000	0.000
316	A	316	GLY	0	0.047	0.014	56.524	0.070	0.070	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.031	0.000	57.539	0.034	0.034	0.000	0.000	0.000	0.000
318	A	318	PRO	0	0.001	-0.007	58.495	-0.078	-0.078	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.837	-0.932	59.167	-5.232	-5.232	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.098	-0.041	58.748	0.053	0.053	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.889	0.949	53.537	5.936	5.936	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.040	0.015	55.244	-0.099	-0.099	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.963	0.983	56.216	5.228	5.228	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.007	-0.009	53.335	-0.050	-0.050	0.000	0.000	0.000	0.000
325	A	325	GLN	0	-0.025	-0.027	50.901	0.008	0.008	0.000	0.000	0.000	0.000
326	A	326	GLN	0	-0.087	-0.037	51.644	-0.041	-0.041	0.000	0.000	0.000	0.000
327	A	327	VAL	0	0.032	0.012	52.299	-0.087	-0.087	0.000	0.000	0.000	0.000
328	A	328	LEU	0	-0.021	-0.001	45.824	-0.118	-0.118	0.000	0.000	0.000	0.000
329	A	329	MET	0	-0.008	-0.001	47.691	-0.210	-0.210	0.000	0.000	0.000	0.000
330	A	330	GLU	-1	-0.919	-0.938	48.900	-5.973	-5.973	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.857	0.906	46.876	6.503	6.503	0.000	0.000	0.000	0.000
332	A	332	ALA	0	-0.006	-0.010	44.331	-0.171	-0.171	0.000	0.000	0.000	0.000
333	A	333	ARG	1	0.902	0.962	44.222	6.315	6.315	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.039	0.028	45.565	-0.117	-0.117	0.000	0.000	0.000	0.000
335	A	335	ASN	0	0.001	0.001	41.508	-0.147	-0.147	0.000	0.000	0.000	0.000
336	A	336	GLY	0	0.020	0.015	40.955	-0.211	-0.211	0.000	0.000	0.000	0.000
337	A	337	GLU	-1	-0.923	-0.991	41.602	-6.810	-6.810	0.000	0.000	0.000	0.000
338	A	338	ALA	0	-0.013	-0.001	42.165	-0.041	-0.041	0.000	0.000	0.000	0.000
339	A	339	GLN	0	-0.019	-0.015	34.967	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.049	-0.025	38.338	-0.132	-0.132	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.003	0.015	40.660	0.051	0.051	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.867	0.929	42.288	7.554	7.554	0.000	0.000	0.000	0.000
343	A	343	TYR	0	-0.042	-0.034	45.360	0.145	0.145	0.000	0.000	0.000	0.000
344	A	344	GLY	0	-0.004	-0.010	47.176	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	345	GLY	0	-0.035	-0.008	49.838	0.087	0.087	0.000	0.000	0.000	0.000
346	A	346	GLY	0	-0.045	-0.028	51.221	0.048	0.048	0.000	0.000	0.000	0.000
347	A	347	ALA	-1	-0.984	-0.981	53.158	-5.819	-5.819	0.000	0.000	0.000	0.000
348	A	361	TYR	0	-0.022	-0.024	33.283	-0.034	-0.034	0.000	0.000	0.000	0.000
349	A	362	VAL	0	0.001	0.017	39.404	0.077	0.077	0.000	0.000	0.000	0.000
350	A	363	TYR	-1	-0.771	-0.870	34.373	-9.042	-9.042	0.000	0.000	0.000	0.000

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