FMO DATABASE

FMODB ID: G7Z81

Calculation Name: 3FFR-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid | 3,6,9,12,15,18-hexaoxaicosane-1,20-diol

Ligand 3-letter code: LLP | P33

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FFR

Chain ID: A

ChEMBL ID:

UniProt ID:

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	361
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6007427.870415
FMO2-HF: Nuclear repulsion	5865720.97061
FMO2-HF: Total energy	-141706.899804
FMO2-MP2: Total energy	-142120.220616

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.
-12.126	-7.157	1.028	-2.403	-3.593	-0.022

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 : 0.821 / q_NPA : 0.903

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	ASN	0	0.040	0.015	2.523	-13.186	-8.484	1.030	-2.376	-3.356	-0.022
4	A	4	LYS	1	0.866	0.944	4.539	33.192	33.330	-0.001	-0.018	-0.118	0.000
19	A	19	ARG	1	0.954	0.978	4.258	31.926	32.055	-0.001	-0.009	-0.119	0.000
5	A	5	ILE	0	-0.031	-0.009	8.115	0.266	0.266	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.003	0.000	8.556	0.256	0.256	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.051	0.023	12.957	0.941	0.941	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.022	-0.014	16.048	0.655	0.655	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.017	0.004	17.965	-0.097	-0.097	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.007	-0.006	19.214	0.758	0.758	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.038	-0.045	16.330	0.607	0.607	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.027	-0.014	15.477	0.182	0.182	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.830	-0.897	9.785	-26.321	-26.321	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.047	-0.022	10.444	1.320	1.320	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.043	0.009	12.923	-0.332	-0.332	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.022	0.011	12.498	-0.494	-0.494	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.032	-0.035	12.500	-1.070	-1.070	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.008	0.005	12.846	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.031	0.011	10.527	-0.078	-0.078	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.015	-0.021	12.817	0.483	0.483	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.006	-0.006	12.061	0.809	0.809	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.005	0.001	9.603	0.076	0.076	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.032	0.009	13.410	0.904	0.904	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.012	-0.005	16.657	0.733	0.733	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.057	-0.026	13.048	0.455	0.455	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.905	-0.949	16.460	-14.952	-14.952	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.899	-0.956	18.711	-11.287	-11.287	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.919	0.961	20.495	12.695	12.695	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.027	0.009	20.781	0.469	0.469	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.004	-0.008	21.093	0.240	0.240	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.080	-0.035	22.205	0.113	0.113	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.041	0.003	25.133	0.505	0.505	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.037	0.022	27.557	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.037	0.022	30.059	-0.099	-0.099	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.783	0.871	31.293	8.738	8.738	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.007	-0.011	31.056	0.195	0.195	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.905	0.933	32.719	7.845	7.845	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.950	0.976	25.053	10.761	10.761	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.006	0.005	27.077	-0.321	-0.321	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.807	-0.878	29.523	-8.336	-8.336	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.903	-0.963	29.963	-9.248	-9.248	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.029	0.010	24.950	-0.151	-0.151	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.001	-0.003	27.693	-0.215	-0.215	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.852	0.908	29.794	8.336	8.336	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.033	-0.017	26.251	0.041	0.041	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.018	0.004	26.552	-0.069	-0.069	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.014	-0.007	28.131	0.146	0.146	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.793	-0.891	31.877	-8.438	-8.438	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.000	0.008	26.541	0.432	0.432	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.015	-0.008	27.386	-0.041	-0.041	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.846	0.902	30.583	8.423	8.423	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.028	-0.015	32.125	0.262	0.262	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.038	-0.022	26.789	0.069	0.069	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.036	-0.029	29.937	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.827	-0.898	33.372	-8.014	-8.014	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.031	-0.005	34.530	0.175	0.175	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.012	0.016	38.110	0.069	0.069	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.008	-0.014	41.450	-0.074	-0.074	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.040	-0.027	43.312	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.049	-0.038	38.773	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.860	-0.910	37.553	-8.030	-8.030	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.043	-0.026	31.575	-0.127	-0.127	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.012	-0.006	33.976	0.040	0.040	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.008	-0.009	29.072	-0.274	-0.274	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.025	-0.012	29.570	0.248	0.248	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.035	0.020	27.432	-0.424	-0.424	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.019	-0.025	26.169	-0.458	-0.458	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.059	0.021	27.643	0.336	0.336	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.000	0.014	29.239	0.171	0.171	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.730	-0.842	30.661	-9.282	-9.282	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.003	0.003	30.670	0.316	0.316	0.000	0.000	0.000	0.000
73	A	73	TRP	0	-0.024	-0.012	31.490	0.190	0.190	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.810	-0.892	35.421	-8.329	-8.329	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.751	0.853	34.979	8.984	8.984	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.039	0.027	36.687	0.260	0.260	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.000	0.002	39.602	0.244	0.244	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.078	-0.028	39.245	0.168	0.168	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.011	-0.027	40.808	0.275	0.275	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.008	0.009	43.130	0.107	0.107	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.002	0.026	44.517	0.125	0.125	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.870	-0.926	47.142	-5.878	-5.878	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.862	0.922	50.344	5.874	5.874	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.883	0.946	49.499	5.852	5.852	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.010	-0.008	44.066	0.033	0.033	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.032	0.013	45.247	0.101	0.101	0.000	0.000	0.000	0.000
87	A	87	HIS	0	0.009	0.023	39.740	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	CYS	0	-0.005	0.019	40.601	0.170	0.170	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.036	-0.024	38.489	-0.247	-0.247	0.000	0.000	0.000	0.000
90	A	90	ASN	0	0.042	0.004	36.201	0.065	0.065	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.004	-0.019	34.062	-0.175	-0.175	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.022	-0.028	31.138	0.245	0.245	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.056	-0.025	26.450	-0.124	-0.124	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.033	0.006	32.365	0.227	0.227	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.881	0.926	35.757	8.754	8.754	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.761	0.844	32.952	9.044	9.044	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.025	-0.002	35.358	0.163	0.163	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.005	-0.006	36.953	0.149	0.149	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.820	-0.894	37.580	-8.328	-8.328	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.004	-0.010	33.607	0.059	0.059	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.003	0.011	39.459	0.105	0.105	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.042	0.029	42.980	0.144	0.144	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.849	-0.899	38.410	-8.301	-8.301	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.058	-0.019	39.787	0.043	0.043	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.014	0.000	43.675	0.133	0.133	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.771	0.884	45.658	7.087	7.087	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.909	-0.958	47.465	-6.068	-6.068	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.011	-0.005	45.154	-0.044	-0.044	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.046	-0.058	47.284	0.033	0.033	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.814	0.886	42.769	7.170	7.170	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.870	-0.919	44.718	-6.531	-6.531	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.857	-0.936	42.140	-7.668	-7.668	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.014	0.022	40.739	0.142	0.142	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.017	-0.017	40.553	-0.152	-0.152	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.009	-0.013	31.201	-0.111	-0.111	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.035	0.014	35.012	0.019	0.019	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.942	0.978	35.994	7.500	7.500	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.056	0.027	38.364	-0.159	-0.159	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.015	-0.019	39.115	0.116	0.116	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.015	-0.020	42.240	-0.061	-0.061	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.004	-0.005	44.467	0.127	0.127	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.035	-0.003	47.140	0.092	0.092	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.893	-0.942	49.727	-6.136	-6.136	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.047	0.006	45.378	0.011	0.011	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.022	-0.009	49.692	0.092	0.092	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.010	-0.005	48.436	-0.123	-0.123	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.009	0.014	50.973	0.110	0.110	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.052	0.014	52.905	-0.078	-0.078	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.817	-0.875	54.723	-5.868	-5.868	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.006	0.002	49.194	-0.073	-0.073	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.735	-0.841	48.811	-6.362	-6.362	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.047	-0.025	42.454	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.026	0.014	43.340	0.036	0.036	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.077	-0.029	39.634	-0.109	-0.109	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.061	0.020	39.074	0.018	0.018	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.001	-0.007	33.062	-0.239	-0.239	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.049	0.050	31.727	-0.120	-0.120	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.039	0.020	27.827	0.257	0.257	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.686	-0.778	30.317	-10.126	-10.126	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.026	-0.029	25.013	-0.161	-0.161	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.135	-0.083	27.180	-0.333	-0.333	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.020	-0.005	29.329	-0.223	-0.223	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.021	0.004	29.187	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.031	0.004	30.036	0.090	0.090	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.025	-0.029	31.515	-0.194	-0.194	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.032	0.001	33.862	0.245	0.245	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.030	0.006	36.872	-0.077	-0.077	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.018	0.004	36.601	0.146	0.146	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.865	-0.914	39.217	-7.120	-7.120	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.771	-0.888	41.178	-7.177	-7.177	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.034	-0.016	37.399	0.129	0.129	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.004	-0.013	41.958	0.066	0.066	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.028	-0.015	44.517	0.184	0.184	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.010	-0.017	44.126	0.137	0.137	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.838	0.918	46.528	6.669	6.669	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.867	-0.951	48.592	-5.887	-5.887	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.791	0.897	48.085	6.498	6.498	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.018	-0.011	50.341	0.115	0.115	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.879	0.947	50.273	5.652	5.652	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.878	-0.935	51.390	-5.854	-5.854	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.020	0.012	48.218	-0.099	-0.099	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.045	-0.019	44.372	-0.053	-0.053	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.001	0.007	41.527	-0.083	-0.083	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.023	-0.013	38.465	-0.105	-0.105	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.002	-0.003	34.855	0.016	0.016	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.793	-0.901	31.047	-10.190	-10.190	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.067	0.017	30.999	0.073	0.073	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.039	-0.008	26.173	-0.447	-0.447	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.069	-0.014	25.087	-0.477	-0.477	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.035	-0.014	25.916	-0.203	-0.203	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.027	0.039	27.323	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.011	-0.007	25.267	-0.411	-0.411	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.049	-0.046	27.515	0.264	0.264	0.000	0.000	0.000	0.000
174	A	174	PRO	0	-0.015	-0.004	29.197	0.255	0.255	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.862	0.919	32.773	7.979	7.979	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.021	-0.007	33.381	0.160	0.160	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.742	-0.819	37.908	-6.872	-6.872	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.008	-0.017	34.870	0.039	0.039	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.068	-0.055	41.710	0.121	0.121	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.825	0.905	44.075	6.754	6.754	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.027	-0.005	38.343	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.741	-0.838	42.196	-6.744	-6.744	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.054	-0.053	37.439	-0.095	-0.095	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.022	0.024	32.943	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.002	0.004	31.452	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.026	0.001	25.559	-0.134	-0.134	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.015	-0.020	24.567	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.030	0.021	20.415	-0.070	-0.070	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.014	0.005	18.508	-0.316	-0.316	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.907	0.952	19.191	12.037	12.037	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.062	-0.003	19.799	-0.612	-0.612	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.057	0.016	21.170	0.007	0.007	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.035	0.036	17.050	-0.260	-0.260	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.020	0.011	15.788	-0.920	-0.920	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.027	0.000	13.893	-0.175	-0.175	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.009	0.007	16.266	0.991	0.991	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.010	0.014	19.474	-0.203	-0.203	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.008	-0.007	22.446	0.124	0.124	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.012	-0.001	24.469	-0.250	-0.250	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.014	-0.006	26.880	0.121	0.121	0.000	0.000	0.000	0.000
201	A	201	TRP	0	-0.017	-0.020	29.663	0.022	0.022	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.034	0.028	31.943	0.062	0.062	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.041	-0.007	35.404	0.072	0.072	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.079	0.039	39.154	0.012	0.012	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.816	-0.912	42.615	-6.647	-6.647	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.845	0.919	45.897	6.498	6.498	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.001	-0.007	41.092	0.055	0.055	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.021	-0.005	41.872	0.021	0.021	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.766	-0.869	44.911	-6.266	-6.266	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.826	0.912	46.884	6.575	6.575	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.017	-0.018	44.739	0.043	0.043	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.809	0.877	46.824	6.386	6.386	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.024	0.017	49.433	0.113	0.113	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.026	-0.015	47.683	0.136	0.136	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.003	0.003	47.948	0.062	0.062	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.002	0.005	50.726	0.093	0.093	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.807	0.892	53.857	5.846	5.846	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.933	0.964	53.733	5.624	5.624	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.881	0.951	50.078	5.947	5.947	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.008	-0.007	46.609	-0.083	-0.083	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.017	0.013	44.709	-0.039	-0.039	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.037	0.025	41.863	-0.203	-0.203	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.006	-0.019	40.779	0.070	0.070	0.000	0.000	0.000	0.000
224	A	224	TYR	0	0.026	0.015	33.120	0.163	0.163	0.000	0.000	0.000	0.000
225	A	225	HIS	1	0.770	0.855	32.013	9.227	9.227	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.025	0.036	37.770	0.011	0.011	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.042	0.009	39.946	-0.115	-0.115	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.002	-0.011	41.145	-0.067	-0.067	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.019	-0.004	39.493	0.016	0.016	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.013	-0.017	36.026	-0.200	-0.200	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.008	0.006	38.054	-0.093	-0.093	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.911	-0.955	40.489	-7.141	-7.141	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.866	0.930	36.924	7.636	7.636	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.065	0.038	35.988	-0.081	-0.081	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.926	0.968	37.036	7.095	7.095	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.033	-0.005	38.006	0.125	0.125	0.000	0.000	0.000	0.000
237	A	237	ASN	0	-0.054	-0.027	33.656	-0.195	-0.195	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.009	-0.020	33.318	-0.250	-0.250	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.031	0.004	30.891	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.024	-0.003	33.916	0.080	0.080	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.765	-0.872	31.429	-9.340	-9.340	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.008	0.000	28.386	0.099	0.099	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.000	0.014	27.812	-0.204	-0.204	0.000	0.000	0.000	0.000
244	A	244	ASN	0	0.023	-0.003	20.600	-0.324	-0.324	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.035	0.006	24.044	-0.070	-0.070	0.000	0.000	0.000	0.000
246	A	246	MET	0	0.017	0.023	17.315	0.203	0.203	0.000	0.000	0.000	0.000
247	A	247	ASN	0	0.008	-0.017	19.025	-0.678	-0.678	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.006	0.008	21.165	0.129	0.129	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.003	0.002	18.817	0.243	0.243	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.038	-0.019	15.738	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.026	0.019	19.677	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.036	0.032	22.675	0.292	0.292	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.914	0.971	20.007	12.769	12.769	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.018	0.017	18.247	0.154	0.154	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.037	-0.054	21.078	0.327	0.327	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.027	0.021	24.414	0.366	0.366	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.786	-0.871	19.428	-13.591	-13.591	0.000	0.000	0.000	0.000
258	A	258	MET	0	-0.060	-0.034	21.215	0.375	0.375	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.023	-0.015	24.733	0.338	0.338	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.058	-0.012	24.871	0.424	0.424	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.037	0.002	22.027	0.117	0.117	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.003	0.000	26.696	0.467	0.467	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.062	0.015	28.506	-0.244	-0.244	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.834	-0.907	29.650	-8.857	-8.857	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.004	0.014	28.916	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	ILE	0	0.006	-0.002	24.361	-0.234	-0.234	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.797	0.890	26.425	9.090	9.090	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.875	0.915	28.952	8.922	8.922	0.000	0.000	0.000	0.000
269	A	269	GLN	0	0.065	0.027	23.749	-0.291	-0.291	0.000	0.000	0.000	0.000
270	A	270	THR	0	-0.075	-0.039	24.805	-0.454	-0.454	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.758	-0.843	25.826	-9.363	-9.363	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.920	-0.952	26.131	-10.929	-10.929	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.836	0.912	20.260	13.390	13.390	0.000	0.000	0.000	0.000
274	A	274	ALA	0	0.018	0.001	24.541	-0.146	-0.146	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.001	0.008	26.954	0.120	0.120	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.012	0.009	23.552	0.136	0.136	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.009	0.001	22.085	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	278	ASN	0	0.020	-0.009	25.976	-0.022	-0.022	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.007	-0.016	29.699	0.321	0.321	0.000	0.000	0.000	0.000
280	A	280	TYR	0	-0.051	-0.050	25.314	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.025	-0.013	27.179	0.135	0.135	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.909	-0.965	30.508	-8.483	-8.483	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.080	-0.033	32.508	0.216	0.216	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.041	-0.030	29.466	0.085	0.085	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.816	0.890	31.583	9.391	9.391	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.033	0.000	27.917	0.115	0.115	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.009	-0.022	24.585	-0.066	-0.066	0.000	0.000	0.000	0.000
288	A	288	SER	0	0.031	0.020	30.334	0.370	0.370	0.000	0.000	0.000	0.000
289	A	289	PHE	0	0.027	-0.004	31.199	-0.326	-0.326	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.058	-0.030	31.475	0.175	0.175	0.000	0.000	0.000	0.000
291	A	291	VAL	0	-0.055	-0.020	32.662	0.130	0.130	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.943	-0.965	35.152	-7.737	-7.737	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.781	-0.874	38.312	-7.618	-7.618	0.000	0.000	0.000	0.000
294	A	294	ALA	0	0.026	-0.002	36.463	-0.205	-0.205	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.788	0.880	36.337	7.156	7.156	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.024	-0.008	36.565	-0.122	-0.122	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.837	0.939	32.102	8.525	8.525	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.032	-0.029	28.457	-0.102	-0.102	0.000	0.000	0.000	0.000
299	A	299	MET	0	0.025	0.017	28.750	-0.198	-0.198	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.022	-0.024	24.800	-0.201	-0.201	0.000	0.000	0.000	0.000
301	A	301	THR	0	-0.056	-0.040	23.403	-0.641	-0.641	0.000	0.000	0.000	0.000
302	A	302	ILE	0	0.047	0.056	24.743	0.379	0.379	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.014	-0.001	25.453	-0.499	-0.499	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.016	0.019	27.327	0.409	0.409	0.000	0.000	0.000	0.000
305	A	305	ASN	0	0.014	0.009	28.539	-0.492	-0.492	0.000	0.000	0.000	0.000
306	A	306	THR	0	-0.022	-0.030	27.068	0.018	0.018	0.000	0.000	0.000	0.000
307	A	307	THR	0	0.015	0.012	30.048	0.028	0.028	0.000	0.000	0.000	0.000
308	A	308	MET	0	-0.001	0.022	25.782	0.043	0.043	0.000	0.000	0.000	0.000
309	A	309	LEU	0	0.068	0.037	26.182	-0.186	-0.186	0.000	0.000	0.000	0.000
310	A	310	PRO	0	0.030	0.009	22.945	-0.510	-0.510	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.024	0.000	20.953	-0.773	-0.773	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.804	-0.887	20.644	-14.529	-14.529	0.000	0.000	0.000	0.000
313	A	313	ILE	0	0.025	0.016	20.719	-0.496	-0.496	0.000	0.000	0.000	0.000
314	A	314	ASN	0	-0.019	-0.024	17.190	-1.144	-1.144	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.822	0.899	16.790	13.544	13.544	0.000	0.000	0.000	0.000
316	A	316	ILE	0	-0.008	-0.003	17.581	-0.555	-0.555	0.000	0.000	0.000	0.000
317	A	317	LEU	0	0.002	-0.005	15.835	-0.213	-0.213	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.867	-0.903	11.765	-26.586	-26.586	0.000	0.000	0.000	0.000
319	A	319	PRO	0	-0.044	-0.025	12.230	-2.132	-2.132	0.000	0.000	0.000	0.000
320	A	320	PHE	0	0.002	0.007	13.257	-0.063	-0.063	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.875	-0.943	7.813	-36.650	-36.650	0.000	0.000	0.000	0.000
322	A	322	MET	0	-0.099	-0.027	10.268	0.536	0.536	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.016	0.005	12.673	-0.074	-0.074	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.013	0.013	14.863	0.186	0.186	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.009	0.012	18.207	-0.228	-0.228	0.000	0.000	0.000	0.000
326	A	326	ALA	0	0.042	0.036	20.286	0.528	0.528	0.000	0.000	0.000	0.000
327	A	327	GLY	0	0.038	0.020	23.183	0.059	0.059	0.000	0.000	0.000	0.000
328	A	328	TYR	0	0.000	0.006	26.529	-0.136	-0.136	0.000	0.000	0.000	0.000
329	A	329	GLY	0	0.026	0.012	27.901	0.409	0.409	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.018	-0.018	29.688	-0.250	-0.250	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.987	0.988	29.846	9.388	9.388	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.897	0.973	25.854	11.023	11.023	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.905	-0.964	26.238	-11.434	-11.434	0.000	0.000	0.000	0.000
334	A	334	THR	0	0.008	-0.004	28.692	0.033	0.033	0.000	0.000	0.000	0.000
335	A	335	GLN	0	-0.019	-0.019	28.342	0.081	0.081	0.000	0.000	0.000	0.000
336	A	336	ILE	0	0.017	0.016	23.037	-0.481	-0.481	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.787	0.861	23.212	13.183	13.183	0.000	0.000	0.000	0.000
338	A	338	ILE	0	0.033	0.020	20.113	-0.795	-0.795	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.067	-0.033	18.648	0.610	0.610	0.000	0.000	0.000	0.000
340	A	340	ASN	0	-0.030	-0.032	19.812	-0.863	-0.863	0.000	0.000	0.000	0.000
341	A	341	PHE	0	0.016	-0.010	18.589	0.601	0.601	0.000	0.000	0.000	0.000
342	A	342	PRO	0	0.010	-0.010	19.863	-0.311	-0.311	0.000	0.000	0.000	0.000
343	A	343	ALA	0	-0.028	0.003	15.112	-0.021	-0.021	0.000	0.000	0.000	0.000
344	A	344	HIS	0	-0.041	0.000	14.964	0.013	0.013	0.000	0.000	0.000	0.000
345	A	345	SER	0	0.037	-0.011	15.273	1.076	1.076	0.000	0.000	0.000	0.000
346	A	346	LEU	0	0.048	0.012	17.678	-0.271	-0.271	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.828	-0.909	17.003	-14.357	-14.357	0.000	0.000	0.000	0.000
348	A	348	GLN	0	0.011	0.033	11.390	0.776	0.776	0.000	0.000	0.000	0.000
349	A	349	VAL	0	0.020	0.006	15.939	-0.188	-0.188	0.000	0.000	0.000	0.000
350	A	350	HIS	0	-0.045	-0.015	19.260	0.764	0.764	0.000	0.000	0.000	0.000
351	A	351	LYS	1	0.954	0.977	12.104	21.891	21.891	0.000	0.000	0.000	0.000
352	A	352	LEU	0	0.007	0.007	17.164	0.034	0.034	0.000	0.000	0.000	0.000
353	A	353	VAL	0	0.003	-0.003	18.612	0.323	0.323	0.000	0.000	0.000	0.000
354	A	354	GLN	0	-0.088	-0.039	20.985	0.480	0.480	0.000	0.000	0.000	0.000
355	A	355	THR	0	0.009	-0.013	17.791	0.067	0.067	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.028	-0.019	20.645	0.210	0.210	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.955	0.979	22.948	11.542	11.542	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.906	-0.941	22.696	-12.905	-12.905	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.840	0.920	20.812	13.912	13.912	0.000	0.000	0.000	0.000
360	A	360	ILE	0	-0.063	-0.029	23.024	-0.129	-0.129	0.000	0.000	0.000	0.000
361	A	361	GLY	-1	-0.724	-0.791	26.036	-10.144	-10.144	0.000	0.000	0.000	0.000

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