FMO DATABASE

FMODB ID: 3GGML

Calculation Name: 5B1H-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid | sulfate ion | glycerol

Ligand 3-letter code: LLP | SO4 | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5B1H

Chain ID: A

ChEMBL ID:

UniProt ID: F9UT54

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	303
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4172896.819196
FMO2-HF: Nuclear repulsion	4060735.351586
FMO2-HF: Total energy	-112161.46761
FMO2-MP2: Total energy	-112491.804509

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.
-79.3	-76.973	1.16	-1.001	-2.487	-0.003

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 : 0.842 / q_NPA : 0.909

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	ILE	0	0.019	0.023	3.573	-1.377	0.763	-0.008	-0.792	-1.340	0.000
9	A	9	LEU	0	-0.050	-0.022	2.410	-3.926	-3.739	1.168	-0.209	-1.147	-0.003
4	A	4	GLN	0	-0.081	-0.050	6.050	3.400	3.400	0.000	0.000	0.000	0.000
5	A	5	HIS	0	0.005	0.003	9.482	2.695	2.695	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.029	0.012	7.810	-2.099	-2.099	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.021	-0.014	7.936	-1.906	-1.906	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.814	-0.906	6.278	-34.004	-34.004	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.040	-0.014	5.830	1.889	1.889	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.025	-0.014	9.090	-0.050	-0.050	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.031	-0.025	6.933	-1.604	-1.604	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.027	-0.011	7.648	-1.262	-1.262	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.036	0.024	7.866	0.782	0.782	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.019	0.009	10.553	0.988	0.988	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.034	-0.013	14.334	-0.198	-0.198	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.036	0.021	15.834	0.651	0.651	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.015	-0.017	18.991	-0.190	-0.190	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.001	0.011	20.132	0.444	0.444	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.069	-0.050	23.207	0.127	0.127	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.883	-0.932	26.144	-8.869	-8.869	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.028	-0.016	26.888	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.011	-0.004	30.124	0.162	0.162	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.008	-0.009	32.581	-0.101	-0.101	0.000	0.000	0.000	0.000
25	A	25	HIS	0	0.030	0.013	32.093	-0.161	-0.161	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.014	0.004	29.721	-0.137	-0.137	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.015	0.001	24.711	-0.380	-0.380	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.007	0.001	22.719	0.022	0.022	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.008	-0.020	19.081	-0.446	-0.446	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.009	0.007	17.764	0.254	0.254	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.807	0.898	12.126	17.523	17.523	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.003	-0.005	11.756	0.685	0.685	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.698	-0.825	11.404	-18.622	-18.622	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.046	-0.007	12.275	-0.349	-0.349	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.017	-0.011	7.291	-0.108	-0.108	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.024	0.000	7.373	-2.646	-2.646	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.002	0.014	8.086	0.936	0.936	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.021	0.008	9.642	0.783	0.783	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.021	-0.006	12.051	1.355	1.355	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.053	-0.048	13.405	1.278	1.278	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.027	0.023	14.104	-0.448	-0.448	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.897	0.942	15.572	12.102	12.102	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.760	-0.873	12.341	-17.441	-17.441	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.744	0.814	12.387	17.747	17.747	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.048	0.001	15.592	0.403	0.403	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.005	-0.005	18.567	0.435	0.435	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.031	0.001	15.549	0.357	0.357	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.043	0.019	17.679	0.533	0.533	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.021	-0.013	19.994	0.577	0.577	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.014	-0.008	21.014	0.557	0.557	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.814	-0.898	19.735	-13.271	-13.271	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.775	-0.873	22.259	-9.964	-9.964	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.009	-0.008	25.240	0.402	0.402	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.052	-0.023	22.901	0.387	0.387	0.000	0.000	0.000	0.000
55	A	55	GLN	0	0.004	0.001	23.194	0.517	0.517	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.779	0.878	27.445	10.051	10.051	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.014	-0.006	30.057	0.355	0.355	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.849	0.925	30.523	8.864	8.864	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.024	0.020	26.469	0.097	0.097	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.061	0.027	29.578	-0.087	-0.087	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.062	0.022	27.833	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.882	0.928	28.864	9.279	9.279	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.021	0.001	29.623	0.112	0.112	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.031	-0.012	29.496	-0.304	-0.304	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.009	-0.007	25.587	0.232	0.232	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.007	0.006	28.572	-0.054	-0.054	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.750	-0.880	26.044	-9.888	-9.888	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.043	0.009	28.948	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.021	-0.042	25.086	-0.228	-0.228	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.042	0.014	27.738	0.184	0.184	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.033	0.001	24.610	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.009	-0.017	19.339	-0.131	-0.131	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.026	-0.028	20.018	-0.595	-0.595	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.035	0.014	21.549	-0.191	-0.191	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.022	0.007	16.847	-0.073	-0.073	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.042	0.024	16.590	-0.529	-0.529	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.029	-0.024	17.636	-0.326	-0.326	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.013	0.021	19.861	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.011	0.011	12.880	-0.214	-0.214	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.002	0.018	16.372	-0.639	-0.639	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.026	-0.034	18.148	-0.132	-0.132	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.041	0.028	16.011	0.483	0.483	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.023	-0.008	15.896	-0.077	-0.077	0.000	0.000	0.000	0.000
84	A	84	HIS	1	0.765	0.861	17.787	14.083	14.083	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.008	0.004	20.978	0.924	0.924	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.045	-0.010	23.292	0.584	0.584	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.945	0.979	24.938	9.798	9.798	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.031	0.022	24.125	-0.108	-0.108	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.009	0.016	26.950	0.092	0.092	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.033	-0.011	23.737	-0.105	-0.105	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.002	0.005	28.337	0.195	0.195	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.032	0.012	28.001	-0.121	-0.121	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.048	-0.015	31.268	0.204	0.204	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.924	-0.968	32.847	-7.843	-7.843	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.959	0.992	33.116	7.594	7.594	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.051	-0.033	29.963	0.026	0.026	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.013	-0.030	25.743	-0.092	-0.092	0.000	0.000	0.000	0.000
98	A	98	MET	0	0.061	0.027	26.529	-0.193	-0.193	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.767	-0.862	22.341	-10.660	-10.660	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.790	0.881	21.875	10.692	10.692	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.008	0.013	23.146	-0.232	-0.232	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.032	0.021	22.744	-0.115	-0.115	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.004	-0.010	18.177	-0.269	-0.269	0.000	0.000	0.000	0.000
104	A	104	MET	0	-0.039	-0.012	20.398	-0.247	-0.247	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.020	0.011	22.562	-0.104	-0.104	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.036	-0.011	20.131	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.060	-0.023	15.995	-0.480	-0.480	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.005	0.010	20.000	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.063	-0.028	23.371	0.311	0.311	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.914	-0.952	25.128	-9.389	-9.389	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.019	-0.016	26.587	-0.061	-0.061	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.030	-0.010	30.156	0.284	0.284	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.004	-0.013	31.567	0.099	0.099	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.046	-0.020	34.955	0.136	0.136	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.078	0.039	37.022	-0.150	-0.150	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.063	-0.045	36.528	-0.148	-0.148	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.867	-0.940	37.547	-7.170	-7.170	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.864	-0.924	39.633	-6.914	-6.914	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.020	0.021	35.440	-0.073	-0.073	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.017	-0.010	30.345	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.821	0.908	33.829	7.697	7.697	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.036	0.007	37.204	0.104	0.104	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.002	0.003	32.896	0.029	0.029	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.004	-0.012	33.517	-0.081	-0.081	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.915	0.959	35.473	7.085	7.085	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.957	0.986	36.630	7.417	7.417	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.030	0.011	33.124	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.932	-0.967	34.981	-7.715	-7.715	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.025	-0.017	37.516	0.087	0.087	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.018	-0.009	34.839	0.080	0.080	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.031	0.016	35.239	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.036	-0.012	36.877	0.066	0.066	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.087	-0.045	39.083	0.155	0.155	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.035	-0.014	35.008	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.009	0.020	37.315	-0.179	-0.179	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.007	0.006	33.811	-0.175	-0.175	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.005	-0.019	32.895	-0.250	-0.250	0.000	0.000	0.000	0.000
138	A	138	TYR	0	0.017	0.010	27.046	0.218	0.218	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.031	0.018	30.500	-0.175	-0.175	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.033	-0.014	26.197	0.078	0.078	0.000	0.000	0.000	0.000
141	A	141	MET	0	0.013	0.014	28.341	0.045	0.045	0.000	0.000	0.000	0.000
142	A	142	GLN	0	0.032	0.029	25.540	-0.155	-0.155	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.020	-0.024	27.602	-0.051	-0.051	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.944	0.962	30.603	8.062	8.062	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.026	0.003	27.893	0.163	0.163	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.045	0.015	28.172	-0.259	-0.259	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.020	0.003	24.633	-0.274	-0.274	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.046	-0.049	23.498	-0.848	-0.848	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.006	0.004	22.944	-0.404	-0.404	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.013	0.009	23.066	-0.347	-0.347	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.030	0.029	18.975	-0.401	-0.401	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.032	-0.011	17.848	-0.857	-0.857	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.008	0.014	19.163	-0.323	-0.323	0.000	0.000	0.000	0.000
154	A	154	HIS	0	-0.054	-0.037	19.490	0.203	0.203	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.028	-0.019	14.205	-0.713	-0.713	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.005	0.000	15.070	-0.134	-0.134	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.023	0.013	16.124	-0.050	-0.050	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.018	0.007	16.775	0.092	0.092	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.726	-0.824	12.232	-19.352	-19.352	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.028	-0.013	15.175	-0.077	-0.077	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.012	-0.015	17.668	0.271	0.271	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.056	-0.009	15.188	0.193	0.193	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.887	-0.944	13.197	-18.962	-18.962	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.070	-0.025	16.332	0.259	0.259	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.038	-0.009	19.913	0.168	0.168	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.008	-0.010	22.232	0.476	0.476	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.019	0.002	24.647	-0.235	-0.235	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.015	0.021	22.289	0.080	0.080	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.013	0.018	26.458	0.225	0.225	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.008	-0.007	27.850	0.306	0.306	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.004	0.007	21.342	-0.422	-0.422	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.041	0.027	24.804	0.372	0.372	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.009	0.002	23.336	-0.471	-0.471	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.017	0.008	24.345	0.368	0.368	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.009	-0.007	25.525	-0.282	-0.282	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.048	0.026	26.769	0.175	0.175	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.024	-0.019	25.910	0.195	0.195	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.065	0.023	28.094	0.075	0.075	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.012	0.008	25.361	-0.053	-0.053	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.001	-0.009	20.283	-0.067	-0.067	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.031	0.018	22.752	-0.243	-0.243	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.029	0.008	25.317	-0.063	-0.063	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.007	-0.005	23.633	0.081	0.081	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.019	-0.014	20.127	-0.174	-0.174	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.025	0.010	22.899	0.038	0.038	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.018	0.019	26.415	0.149	0.149	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.015	0.003	21.570	0.043	0.043	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.002	-0.004	22.070	0.019	0.019	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.048	-0.031	25.731	0.211	0.211	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.037	-0.014	27.876	0.299	0.299	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.091	-0.041	24.483	0.104	0.104	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.862	-0.935	27.853	-9.253	-9.253	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.000	0.012	29.967	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.022	-0.011	32.654	0.254	0.254	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.054	-0.019	26.889	0.021	0.021	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.929	0.956	30.243	8.333	8.333	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.000	0.009	28.984	-0.336	-0.336	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.013	-0.016	29.083	0.297	0.297	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.000	0.003	28.741	-0.333	-0.333	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.001	-0.002	27.708	0.223	0.223	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.776	-0.887	29.546	-7.949	-7.949	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.020	-0.012	30.410	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.807	-0.909	32.480	-7.476	-7.476	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.013	0.007	35.827	-0.087	-0.087	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.036	-0.033	34.584	-0.129	-0.129	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.022	0.001	36.787	0.119	0.119	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.056	-0.020	32.530	0.072	0.072	0.000	0.000	0.000	0.000
208	A	208	ASN	0	-0.025	-0.030	36.841	0.104	0.104	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.035	0.002	38.950	0.134	0.134	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.001	0.017	40.446	0.151	0.151	0.000	0.000	0.000	0.000
211	A	211	PRO	0	-0.015	-0.014	41.496	0.065	0.065	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.015	0.006	40.193	-0.161	-0.161	0.000	0.000	0.000	0.000
213	A	213	HIS	0	-0.085	-0.040	38.562	0.229	0.229	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.011	-0.004	36.404	-0.176	-0.176	0.000	0.000	0.000	0.000
215	A	215	HIS	1	0.889	0.963	31.517	8.502	8.502	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.836	0.916	31.318	8.569	8.569	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.049	-0.054	27.502	-0.339	-0.339	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.769	-0.850	25.927	-9.888	-9.888	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.063	-0.040	24.818	-0.281	-0.281	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.085	-0.024	25.685	-0.223	-0.223	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.003	-0.012	27.730	0.205	0.205	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.041	0.000	31.372	-0.110	-0.110	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.790	-0.883	33.554	-7.563	-7.563	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.027	-0.029	33.766	0.204	0.204	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.054	0.025	35.456	-0.194	-0.194	0.000	0.000	0.000	0.000
226	A	226	PRO	0	-0.019	-0.010	31.219	0.016	0.016	0.000	0.000	0.000	0.000
227	A	227	PRO	0	0.001	0.002	32.482	0.063	0.063	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.024	-0.021	28.777	-0.042	-0.042	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.010	-0.013	29.491	-0.215	-0.215	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.884	-0.921	32.889	-7.797	-7.797	0.000	0.000	0.000	0.000
231	A	231	GLN	0	-0.080	-0.039	30.709	0.227	0.227	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.032	-0.015	29.353	-0.251	-0.251	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.790	0.881	32.301	8.587	8.587	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.007	-0.004	32.368	-0.179	-0.179	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.793	-0.869	33.479	-8.119	-8.119	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.013	-0.015	34.187	0.094	0.094	0.000	0.000	0.000	0.000
237	A	237	THR	0	0.018	0.014	33.562	-0.301	-0.301	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.032	-0.008	31.606	0.193	0.193	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.013	-0.031	32.896	-0.158	-0.158	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.075	-0.017	30.415	0.072	0.072	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.054	0.031	33.336	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.756	-0.870	32.026	-8.615	-8.615	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.067	-0.046	31.971	-0.267	-0.267	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.852	-0.922	32.089	-8.134	-8.134	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.003	-0.001	28.167	-0.260	-0.260	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.019	-0.039	27.442	-0.374	-0.374	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.021	-0.005	28.667	-0.127	-0.127	0.000	0.000	0.000	0.000
248	A	248	GLN	0	0.008	0.010	25.679	-0.380	-0.380	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.020	-0.003	23.360	-0.275	-0.275	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.857	0.909	24.366	8.467	8.467	0.000	0.000	0.000	0.000
251	A	251	HIS	0	0.030	0.035	26.631	-0.121	-0.121	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.034	0.016	20.462	-0.208	-0.208	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.006	0.017	21.308	-0.420	-0.420	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.794	0.878	22.383	9.295	9.295	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.817	-0.903	24.901	-9.981	-9.981	0.000	0.000	0.000	0.000
256	A	256	HIS	1	0.781	0.874	20.136	11.446	11.446	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.051	0.053	18.772	-0.574	-0.574	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.034	-0.030	15.747	-0.610	-0.610	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.011	0.010	16.751	0.692	0.692	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.029	-0.015	17.118	-0.512	-0.512	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.037	0.013	19.301	0.510	0.510	0.000	0.000	0.000	0.000
262	A	262	SER	0	0.039	0.003	21.385	0.014	0.014	0.000	0.000	0.000	0.000
263	A	263	SER	0	0.019	0.004	22.736	0.085	0.085	0.000	0.000	0.000	0.000
264	A	264	SER	0	0.032	0.015	20.052	-0.062	-0.062	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.010	0.021	22.150	0.056	0.056	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.009	-0.010	24.992	0.237	0.237	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.014	0.013	23.395	0.236	0.236	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.029	0.023	23.255	0.069	0.069	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.017	0.004	25.360	0.208	0.208	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.016	0.011	28.394	0.251	0.251	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.011	-0.020	25.721	0.102	0.102	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.011	-0.008	27.949	0.133	0.133	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.013	-0.001	30.144	0.234	0.234	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.015	0.017	29.732	0.199	0.199	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.028	0.008	30.171	0.138	0.138	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.099	-0.060	32.191	0.201	0.201	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.063	-0.027	35.451	0.356	0.356	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.007	0.011	31.276	0.032	0.032	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.007	-0.008	34.881	0.102	0.102	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.028	0.029	34.337	-0.207	-0.207	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.075	-0.037	31.442	-0.063	-0.063	0.000	0.000	0.000	0.000
282	A	282	SER	0	0.005	-0.003	30.662	-0.178	-0.178	0.000	0.000	0.000	0.000
283	A	283	HIS	0	0.039	0.030	25.288	-0.515	-0.515	0.000	0.000	0.000	0.000
284	A	284	ILE	0	-0.016	-0.008	25.584	0.134	0.134	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.043	0.020	19.851	-0.336	-0.336	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.019	-0.024	20.847	0.385	0.385	0.000	0.000	0.000	0.000
287	A	287	ILE	0	-0.016	-0.013	17.570	-0.641	-0.641	0.000	0.000	0.000	0.000
288	A	288	PHE	0	0.035	0.004	16.687	0.567	0.567	0.000	0.000	0.000	0.000
289	A	289	PRO	0	-0.024	-0.012	16.341	-0.730	-0.730	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.740	-0.856	15.960	-12.945	-12.945	0.000	0.000	0.000	0.000
291	A	291	SER	0	0.034	0.006	15.262	0.532	0.532	0.000	0.000	0.000	0.000
292	A	292	SER	0	0.020	0.016	17.165	0.423	0.423	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.885	-0.937	15.815	-14.708	-14.708	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.771	0.885	15.823	14.544	14.544	0.000	0.000	0.000	0.000
295	A	295	TYR	0	-0.041	-0.034	20.972	0.569	0.569	0.000	0.000	0.000	0.000
296	A	296	LEU	0	0.022	0.014	21.940	0.405	0.405	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.072	-0.058	25.382	0.478	0.478	0.000	0.000	0.000	0.000
298	A	298	GLN	0	-0.005	-0.007	27.270	0.420	0.420	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.918	0.956	28.995	8.363	8.363	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.012	0.006	23.599	0.235	0.235	0.000	0.000	0.000	0.000
301	A	301	TYR	0	0.033	-0.002	21.291	0.220	0.220	0.000	0.000	0.000	0.000
302	A	302	THR	0	-0.072	-0.032	28.121	0.257	0.257	0.000	0.000	0.000	0.000
303	A	303	LYS	0	0.141	0.093	31.911	-0.639	-0.639	0.000	0.000	0.000	0.000

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