FMO DATABASE

FMODB ID: Y7GR2

Calculation Name: 1G7V-A-Xray549

Preferred Name:

Target Type:

Ligand Name: {[(2,2-dihydroxy-ethyl)-(2,3,4,5-tetrahydroxy-6-phosphonooxy-hexyl)-amino]-methyl}-phosphonic acid

Ligand 3-letter code: PAI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1G7V

Chain ID: A

ChEMBL ID:

UniProt ID: P0A715

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	284
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3924868.274317
FMO2-HF: Nuclear repulsion	3815579.986444
FMO2-HF: Total energy	-109288.287874
FMO2-MP2: Total energy	-109602.708266

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.
-132.303	-126.653	4.38	-3.724	-6.303	-0.032

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 : 0.845 / q_NPA : 0.925

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	GLN	0	0.014	0.014	2.768	-4.011	-1.081	1.305	-1.891	-2.343	-0.017
4	A	4	LYS	1	0.949	0.988	4.164	28.107	28.418	0.000	-0.037	-0.273	0.000
5	A	5	VAL	0	-0.003	-0.013	5.271	1.098	1.115	-0.001	-0.001	-0.015	0.000
193	A	193	ASN	0	-0.056	-0.046	2.353	-2.337	-0.734	3.078	-1.360	-3.321	-0.012
194	A	194	SER	0	-0.005	-0.012	4.461	0.078	0.131	-0.001	-0.012	-0.039	0.000
279	A	279	GLU	-1	-1.023	-1.006	3.882	-69.923	-69.187	-0.001	-0.423	-0.312	-0.003
6	A	6	VAL	0	-0.037	-0.006	9.011	0.937	0.937	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.021	-0.035	12.116	-0.175	-0.175	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.008	-0.003	15.361	0.690	0.690	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.039	0.007	18.597	0.481	0.481	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.861	-0.926	19.020	-13.376	-13.376	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.015	0.012	17.473	-0.565	-0.565	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.030	0.034	13.382	0.585	0.585	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.033	0.018	13.001	-0.565	-0.565	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.034	-0.008	8.379	-1.151	-1.151	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.047	-0.042	6.837	4.022	4.022	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.699	-0.853	7.362	-39.567	-39.567	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.026	0.003	10.029	1.246	1.246	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.019	-0.002	12.958	0.019	0.019	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.031	-0.011	16.301	0.377	0.377	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.025	-0.008	15.957	0.996	0.996	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.054	-0.015	18.411	0.040	0.040	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.031	0.001	17.122	0.313	0.313	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.030	0.011	22.405	0.154	0.154	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.035	0.022	26.102	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.028	0.007	29.080	0.212	0.212	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.066	-0.041	30.479	-0.092	-0.092	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.027	0.020	32.186	-0.083	-0.083	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.023	-0.001	33.762	0.092	0.092	0.000	0.000	0.000	0.000
29	A	29	GLU	0	-0.028	-0.062	35.784	0.208	0.208	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.022	-0.032	39.024	0.279	0.279	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.890	0.934	38.814	6.984	6.984	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.840	-0.929	38.947	-7.297	-7.297	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.072	-0.028	38.137	-0.062	-0.062	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.052	0.013	34.975	-0.141	-0.141	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.019	0.027	35.650	-0.341	-0.341	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.914	0.970	36.851	7.567	7.567	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.030	-0.007	32.409	-0.083	-0.083	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.006	0.001	32.197	-0.323	-0.323	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.870	-0.944	32.747	-8.510	-8.510	0.000	0.000	0.000	0.000
40	A	40	HIS	0	0.020	0.022	33.808	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.015	-0.020	28.671	-0.229	-0.229	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.011	0.006	29.919	-0.306	-0.306	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.029	-0.012	30.710	-0.144	-0.144	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.041	-0.028	29.424	-0.173	-0.173	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.071	-0.028	26.146	-0.288	-0.288	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.053	0.031	27.197	-0.469	-0.469	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.848	0.918	28.890	9.131	9.131	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.045	-0.024	26.970	0.180	0.180	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.011	0.012	25.362	-0.468	-0.468	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.066	-0.025	22.195	-0.630	-0.630	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.018	0.018	19.028	0.592	0.592	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.034	-0.012	22.146	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.018	-0.006	20.261	0.028	0.028	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.046	0.016	23.616	0.049	0.049	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.795	0.891	25.363	10.377	10.377	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.014	0.005	27.070	0.338	0.338	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.019	-0.016	29.121	-0.231	-0.231	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.022	0.003	30.504	0.263	0.263	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.836	-0.900	33.444	-7.921	-7.921	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.920	0.987	34.496	7.282	7.282	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.021	0.001	33.241	-0.264	-0.264	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.042	-0.031	31.942	0.021	0.021	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.869	0.927	35.397	8.048	8.048	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.041	0.023	38.601	0.048	0.048	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.059	0.015	41.643	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.030	0.021	43.355	0.097	0.097	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.002	-0.008	44.268	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.077	-0.054	43.681	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.052	0.033	39.807	-0.174	-0.174	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.828	0.895	37.943	7.370	7.370	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.058	0.029	37.425	-0.140	-0.140	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.023	-0.010	36.920	0.149	0.149	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.014	0.018	37.641	0.164	0.164	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.002	-0.013	33.391	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.881	-0.924	36.422	-7.090	-7.090	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.850	-0.960	39.154	-7.333	-7.333	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.019	0.020	36.225	-0.077	-0.077	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.021	-0.012	31.028	-0.221	-0.221	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.810	0.912	34.974	7.199	7.199	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.025	0.021	36.118	-0.068	-0.068	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.002	-0.004	29.383	-0.096	-0.096	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.020	-0.002	33.138	-0.161	-0.161	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.848	-0.889	34.884	-7.471	-7.471	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.002	-0.012	32.924	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.812	0.904	26.695	10.424	10.424	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.018	-0.005	31.999	-0.080	-0.080	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.011	-0.014	34.390	0.013	0.013	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.023	-0.022	31.754	0.066	0.066	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.005	0.017	30.575	-0.299	-0.299	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.049	-0.018	27.592	-0.435	-0.435	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.834	0.925	21.971	12.561	12.561	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.034	-0.022	24.938	0.015	0.015	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.044	-0.012	20.829	-0.320	-0.320	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.012	-0.003	24.523	0.380	0.380	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.874	-0.880	25.552	-10.409	-10.409	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.026	0.020	26.276	0.387	0.387	0.000	0.000	0.000	0.000
97	A	97	HIS	1	0.790	0.855	27.828	9.276	9.276	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.890	-0.949	30.283	-8.318	-8.318	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.041	0.008	28.961	0.036	0.036	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.013	0.005	29.893	-0.163	-0.163	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.029	0.013	31.161	-0.201	-0.201	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.003	-0.005	26.238	-0.091	-0.091	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.056	0.045	27.011	-0.437	-0.437	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.013	-0.011	29.125	-0.044	-0.044	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.013	-0.004	27.574	0.015	0.015	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.052	-0.019	25.245	-0.150	-0.150	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.895	-0.935	26.965	-9.265	-9.265	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.054	-0.039	29.155	-0.056	-0.056	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.045	-0.026	25.190	-0.080	-0.080	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.829	-0.895	22.436	-11.518	-11.518	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.058	-0.037	18.828	-0.616	-0.616	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.087	0.054	21.235	0.353	0.353	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.006	-0.019	20.956	-0.923	-0.923	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.038	0.020	20.686	0.461	0.461	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.002	-0.010	22.595	-0.382	-0.382	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.028	0.009	23.919	0.045	0.045	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.037	-0.035	24.937	-0.061	-0.061	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.022	0.020	26.608	0.250	0.250	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.007	0.015	21.578	-0.200	-0.200	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.817	0.902	19.195	13.160	13.160	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.052	0.037	23.794	0.166	0.166	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.027	-0.013	23.800	0.405	0.405	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.810	-0.910	24.670	-9.733	-9.733	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.023	-0.013	25.313	0.021	0.021	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.028	-0.018	19.897	-0.240	-0.240	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.891	-0.949	21.842	-11.113	-11.113	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.042	-0.021	23.941	-0.058	-0.058	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.030	-0.011	21.563	-0.119	-0.119	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.014	0.003	20.022	-0.381	-0.381	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.954	0.978	21.124	9.257	9.257	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.039	-0.027	22.730	0.378	0.378	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.023	0.027	19.528	0.018	0.018	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.018	0.022	20.324	-0.095	-0.095	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.014	-0.023	15.598	-0.689	-0.689	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.017	0.017	16.615	0.538	0.538	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.044	-0.024	16.261	-0.826	-0.826	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.041	0.015	16.191	0.823	0.823	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.846	0.927	18.158	12.291	12.291	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.863	0.919	17.457	15.068	15.068	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.010	-0.012	19.866	0.318	0.318	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.031	-0.014	22.631	-0.526	-0.526	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.064	0.027	25.151	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.045	-0.012	19.636	0.057	0.057	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.031	0.019	19.459	-0.548	-0.548	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.052	0.000	15.761	-0.164	-0.164	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.006	0.007	14.898	-0.889	-0.889	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.019	-0.010	15.616	-0.519	-0.519	0.000	0.000	0.000	0.000
148	A	148	MET	0	0.053	0.033	13.806	0.924	0.924	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.109	0.069	12.327	-0.107	-0.107	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.035	-0.028	13.166	0.307	0.307	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.035	-0.010	15.710	0.933	0.933	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.008	-0.013	10.325	0.343	0.343	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.909	-0.956	11.751	-18.727	-18.727	0.000	0.000	0.000	0.000
154	A	154	LYS	0	0.021	0.001	13.775	0.462	0.462	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.030	-0.023	15.124	0.548	0.548	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.806	0.892	9.325	20.461	20.461	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.976	-0.976	14.837	-12.450	-12.450	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.031	0.016	17.796	0.510	0.510	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.001	0.001	17.642	0.350	0.350	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.040	-0.006	16.032	0.080	0.080	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.761	-0.890	10.594	-19.941	-19.941	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.799	0.905	11.734	12.639	12.639	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.004	-0.001	12.243	0.654	0.654	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.004	0.002	11.540	-1.653	-1.653	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.006	-0.001	11.793	1.236	1.236	0.000	0.000	0.000	0.000
166	A	166	CYS	0	-0.045	-0.005	14.244	-0.155	-0.155	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.794	-0.904	17.361	-14.699	-14.699	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.952	0.974	18.930	11.741	11.741	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.018	0.002	21.633	0.635	0.635	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.065	-0.039	23.183	-0.069	-0.069	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.014	-0.011	24.949	0.245	0.245	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.030	-0.009	28.618	-0.187	-0.187	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.056	0.027	30.400	0.247	0.247	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.037	-0.035	33.520	-0.110	-0.110	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.929	-0.961	34.623	-8.600	-8.600	0.000	0.000	0.000	0.000
176	A	176	ASN	0	0.032	0.024	32.298	-0.200	-0.200	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.054	-0.029	26.982	-0.222	-0.222	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.036	0.020	25.023	0.090	0.090	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.025	-0.013	21.212	-0.131	-0.131	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.823	-0.911	20.044	-15.471	-15.471	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.026	-0.006	18.056	-0.815	-0.815	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.035	0.026	15.344	-1.479	-1.479	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.008	-0.011	14.511	-1.312	-1.312	0.000	0.000	0.000	0.000
184	A	184	PHE	0	0.030	-0.005	13.726	-0.656	-0.656	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.049	0.015	9.773	-1.845	-1.845	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.014	0.007	9.538	-2.129	-2.129	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.025	-0.008	11.185	-0.107	-0.107	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.898	0.949	6.872	30.627	30.627	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.953	0.982	6.590	22.865	22.865	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.078	-0.041	7.647	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.045	0.035	8.818	2.257	2.257	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.023	0.028	4.962	0.072	0.072	0.000	0.000	0.000	0.000
195	A	195	PRO	0	-0.002	0.010	7.483	-0.807	-0.807	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.005	0.006	10.061	1.655	1.655	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.018	0.002	12.502	-0.073	-0.073	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.029	0.003	16.087	0.595	0.595	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.768	-0.885	19.354	-11.715	-11.715	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.001	-0.011	22.650	0.402	0.402	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.001	0.002	24.927	0.478	0.478	0.000	0.000	0.000	0.000
202	A	202	HIS	0	-0.049	-0.032	26.044	0.339	0.339	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.053	-0.016	24.273	0.235	0.235	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.027	-0.031	26.303	0.189	0.189	0.000	0.000	0.000	0.000
205	A	205	GLN	0	0.032	0.034	29.245	0.405	0.405	0.000	0.000	0.000	0.000
206	A	206	CYS	0	-0.014	-0.003	31.270	0.194	0.194	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.843	0.946	24.272	12.088	12.088	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.844	-0.935	32.332	-9.053	-9.053	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.044	-0.008	34.819	0.279	0.279	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.058	0.029	35.623	-0.090	-0.090	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.004	-0.004	37.494	0.131	0.131	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.011	0.001	41.251	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.044	-0.015	39.675	0.126	0.126	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.008	-0.014	38.639	-0.104	-0.104	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.014	-0.001	41.135	0.154	0.154	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.009	0.019	42.617	0.132	0.132	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.849	0.942	36.437	8.747	8.747	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.928	0.964	38.299	7.694	7.694	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.054	0.010	33.893	-0.087	-0.087	0.000	0.000	0.000	0.000
220	A	220	GLN	0	0.003	0.001	31.423	-0.126	-0.126	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.055	0.039	28.973	-0.353	-0.353	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.019	0.000	27.576	-0.461	-0.461	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.962	-0.985	27.013	-10.811	-10.811	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.025	0.013	24.738	-0.422	-0.422	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.011	-0.012	23.406	-0.649	-0.649	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.943	0.959	22.154	10.931	10.931	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.001	0.021	21.353	-0.592	-0.592	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.020	-0.005	18.646	-0.794	-0.794	0.000	0.000	0.000	0.000
229	A	229	MET	0	-0.043	-0.027	17.213	-1.191	-1.191	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.025	0.012	16.986	-0.987	-0.987	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.033	-0.006	13.366	-0.631	-0.631	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.062	0.047	12.642	-1.977	-1.977	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.096	-0.038	12.055	-2.187	-2.187	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.031	0.009	11.455	-0.235	-0.235	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.028	0.009	13.357	0.841	0.841	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.075	-0.026	17.079	-0.047	-0.047	0.000	0.000	0.000	0.000
237	A	237	PHE	0	0.000	-0.001	20.343	0.034	0.034	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.070	-0.041	22.442	0.132	0.132	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.757	-0.876	26.234	-10.283	-10.283	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.002	-0.015	29.597	0.078	0.078	0.000	0.000	0.000	0.000
241	A	241	HIS	0	0.083	0.049	32.929	0.325	0.325	0.000	0.000	0.000	0.000
242	A	242	PRO	0	-0.043	-0.017	36.657	-0.100	-0.100	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.874	-0.936	39.696	-7.351	-7.351	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.063	-0.056	37.519	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.664	-0.840	35.377	-8.951	-8.951	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.038	-0.025	38.021	0.240	0.240	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.039	0.042	36.094	0.122	0.122	0.000	0.000	0.000	0.000
248	A	248	LYS	0	-0.107	-0.062	31.921	-0.211	-0.211	0.000	0.000	0.000	0.000
249	A	249	CYS	0	-0.102	-0.040	36.321	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.795	-0.895	39.394	-7.683	-7.683	0.000	0.000	0.000	0.000
251	A	251	GLY	0	-0.010	0.001	36.214	0.049	0.049	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.040	-0.012	31.608	-0.026	-0.026	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.020	-0.021	31.927	0.260	0.260	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.046	0.019	32.022	-0.195	-0.195	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.042	-0.018	30.091	0.014	0.014	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.014	0.002	33.053	0.102	0.102	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.036	0.029	34.853	-0.165	-0.165	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.032	0.008	34.947	-0.213	-0.213	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.876	0.930	35.156	8.724	8.724	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.025	0.026	28.629	-0.255	-0.255	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.738	-0.843	30.592	-9.888	-9.888	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.015	-0.034	30.899	-0.307	-0.307	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.025	0.019	25.691	-0.211	-0.211	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.052	0.014	25.182	-0.435	-0.435	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.861	0.935	26.324	9.853	9.853	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.003	0.008	26.967	-0.439	-0.439	0.000	0.000	0.000	0.000
267	A	267	MET	0	-0.040	-0.012	22.739	-0.439	-0.439	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.911	0.974	22.107	13.152	13.152	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.004	0.006	22.112	-0.511	-0.511	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.018	-0.014	20.402	-0.169	-0.169	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.772	-0.889	16.553	-20.341	-20.341	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.929	-0.966	17.441	-15.764	-15.764	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.045	-0.020	18.078	-0.515	-0.515	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.036	-0.006	14.062	-0.698	-0.698	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.765	0.878	12.285	21.186	21.186	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.001	0.014	13.445	-0.809	-0.809	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.092	-0.055	13.517	0.115	0.115	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.871	-0.924	9.465	-31.644	-31.644	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.020	-0.012	8.303	1.762	1.762	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.818	-0.907	8.691	-30.026	-30.026	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.025	-0.013	10.676	2.041	2.041	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.093	-0.049	11.614	1.787	1.787	0.000	0.000	0.000	0.000
284	A	284	LYS	0	-0.098	-0.043	10.887	6.168	6.168	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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