FMO DATABASE

FMODB ID: 1596Z

Calculation Name: 1AT3-A-Xray547

Preferred Name:

Target Type:

Ligand Name: diisopropyl phosphonate

Ligand 3-letter code: DFP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1AT3

Chain ID: A

ChEMBL ID:

UniProt ID: Q69527

Base Structure: X-ray

Registration Date: 2025-09-02

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	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2812700.792177
FMO2-HF: Nuclear repulsion	2725045.217801
FMO2-HF: Total energy	-87655.574377
FMO2-MP2: Total energy	-87914.194504

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:17:ARG)

Summations of interaction energy for fragment #1(A:17:ARG)

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.
-65.894	-61.522	1.12	-1.822	-3.669	-0.009

Interaction energy analysis for fragmet #1(A:17:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.800 / q_NPA : 1.889

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	19	VAL	0	0.036	0.022	3.501	-9.122	-7.080	-0.003	-1.004	-1.035	-0.003
73	A	89	VAL	0	0.025	0.004	2.473	-1.238	-0.025	1.117	-0.447	-1.883	-0.003
74	A	90	GLN	0	0.005	-0.007	5.355	4.486	4.603	-0.001	-0.004	-0.112	0.000
76	A	92	GLU	-1	-0.791	-0.888	4.843	-91.558	-91.540	-0.001	-0.010	-0.007	0.000
77	A	93	ARG	1	0.804	0.896	3.798	84.926	85.908	0.008	-0.357	-0.632	-0.003
4	A	20	PRO	0	-0.019	-0.006	5.243	4.014	4.014	0.000	0.000	0.000	0.000
5	A	21	ILE	0	-0.011	-0.004	8.141	3.325	3.325	0.000	0.000	0.000	0.000
6	A	22	TYR	0	-0.049	-0.051	11.635	0.388	0.388	0.000	0.000	0.000	0.000
7	A	23	VAL	0	-0.031	-0.025	14.700	0.435	0.435	0.000	0.000	0.000	0.000
8	A	24	ALA	0	0.027	0.013	17.936	0.448	0.448	0.000	0.000	0.000	0.000
9	A	25	GLY	0	0.046	0.010	21.408	0.070	0.070	0.000	0.000	0.000	0.000
10	A	26	PHE	0	-0.008	0.009	25.019	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	27	LEU	0	-0.027	-0.019	24.839	-0.356	-0.356	0.000	0.000	0.000	0.000
12	A	28	ALA	0	0.007	-0.006	28.617	0.297	0.297	0.000	0.000	0.000	0.000
13	A	29	LEU	0	-0.003	0.006	32.379	-0.215	-0.215	0.000	0.000	0.000	0.000
14	A	30	TYR	0	-0.017	-0.013	34.889	0.088	0.088	0.000	0.000	0.000	0.000
15	A	31	ASP	-1	-0.912	-0.945	38.094	-14.621	-14.621	0.000	0.000	0.000	0.000
16	A	32	SER	0	-0.078	-0.055	37.616	0.210	0.210	0.000	0.000	0.000	0.000
17	A	33	GLY	0	0.024	0.009	39.679	0.079	0.079	0.000	0.000	0.000	0.000
18	A	34	ASP	-1	-0.819	-0.906	35.994	-17.791	-17.791	0.000	0.000	0.000	0.000
19	A	35	PRO	0	-0.016	-0.019	38.431	0.382	0.382	0.000	0.000	0.000	0.000
20	A	36	GLY	0	0.022	0.008	40.510	-0.225	-0.225	0.000	0.000	0.000	0.000
21	A	37	GLU	-1	-0.911	-0.939	38.275	-16.647	-16.647	0.000	0.000	0.000	0.000
22	A	38	LEU	0	-0.065	-0.040	34.696	-0.372	-0.372	0.000	0.000	0.000	0.000
23	A	39	ALA	0	0.044	0.037	36.210	-0.567	-0.567	0.000	0.000	0.000	0.000
24	A	40	LEU	0	-0.007	-0.002	32.753	-0.109	-0.109	0.000	0.000	0.000	0.000
25	A	41	ASP	-1	-0.758	-0.840	37.049	-15.515	-15.515	0.000	0.000	0.000	0.000
26	A	42	PRO	0	0.045	-0.001	37.495	-0.379	-0.379	0.000	0.000	0.000	0.000
27	A	43	ASP	-1	-0.868	-0.931	37.671	-15.089	-15.089	0.000	0.000	0.000	0.000
28	A	44	THR	0	-0.075	-0.071	36.332	-0.213	-0.213	0.000	0.000	0.000	0.000
29	A	45	VAL	0	-0.026	-0.020	32.226	-0.528	-0.528	0.000	0.000	0.000	0.000
30	A	46	ARG	1	0.894	0.956	33.200	16.885	16.885	0.000	0.000	0.000	0.000
31	A	47	ALA	0	0.030	0.011	35.719	-0.171	-0.171	0.000	0.000	0.000	0.000
32	A	48	ALA	0	0.034	0.029	31.895	-0.139	-0.139	0.000	0.000	0.000	0.000
33	A	49	LEU	0	-0.050	-0.004	28.524	-0.681	-0.681	0.000	0.000	0.000	0.000
34	A	50	PRO	0	-0.068	-0.057	27.484	0.589	0.589	0.000	0.000	0.000	0.000
35	A	51	PRO	0	0.021	-0.003	25.720	0.383	0.383	0.000	0.000	0.000	0.000
36	A	52	GLU	-1	-0.938	-0.959	27.066	-19.668	-19.668	0.000	0.000	0.000	0.000
37	A	53	ASN	0	-0.027	-0.012	24.891	-0.870	-0.870	0.000	0.000	0.000	0.000
38	A	54	PRO	0	-0.012	-0.012	20.425	-0.236	-0.236	0.000	0.000	0.000	0.000
39	A	55	LEU	0	0.047	0.036	22.128	-0.323	-0.323	0.000	0.000	0.000	0.000
40	A	56	PRO	0	-0.017	-0.009	18.453	-1.470	-1.470	0.000	0.000	0.000	0.000
41	A	57	ILE	0	0.014	0.017	15.886	1.401	1.401	0.000	0.000	0.000	0.000
42	A	58	ASN	0	-0.019	-0.024	17.106	-1.378	-1.378	0.000	0.000	0.000	0.000
43	A	59	VAL	0	0.034	0.019	16.593	0.286	0.286	0.000	0.000	0.000	0.000
44	A	60	ASP	-1	-0.816	-0.931	19.749	-24.781	-24.781	0.000	0.000	0.000	0.000
45	A	61	HIS	0	0.035	0.012	23.331	0.603	0.603	0.000	0.000	0.000	0.000
46	A	62	ARG	1	0.969	1.007	20.444	28.664	28.664	0.000	0.000	0.000	0.000
47	A	63	ALA	0	0.005	-0.005	20.784	-1.615	-1.615	0.000	0.000	0.000	0.000
48	A	64	ARG	1	0.910	0.953	19.212	27.369	27.369	0.000	0.000	0.000	0.000
49	A	65	CYS	0	-0.062	-0.029	16.300	-2.088	-2.088	0.000	0.000	0.000	0.000
50	A	66	GLU	-1	-0.808	-0.889	15.852	-34.539	-34.539	0.000	0.000	0.000	0.000
51	A	67	VAL	0	-0.019	-0.045	12.642	-2.908	-2.908	0.000	0.000	0.000	0.000
52	A	68	GLY	0	0.059	0.012	12.058	-3.887	-3.887	0.000	0.000	0.000	0.000
53	A	69	ARG	1	0.869	0.951	13.729	34.836	34.836	0.000	0.000	0.000	0.000
54	A	70	VAL	0	0.007	0.001	16.123	-0.766	-0.766	0.000	0.000	0.000	0.000
55	A	71	LEU	0	-0.074	-0.023	14.786	0.133	0.133	0.000	0.000	0.000	0.000
56	A	72	ALA	0	0.035	0.016	18.851	0.986	0.986	0.000	0.000	0.000	0.000
57	A	73	VAL	0	-0.012	-0.015	22.472	-0.363	-0.363	0.000	0.000	0.000	0.000
58	A	74	VAL	0	-0.016	-0.004	25.678	0.556	0.556	0.000	0.000	0.000	0.000
59	A	75	ASN	0	-0.039	0.005	28.780	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	76	ASP	-1	-0.728	-0.838	30.842	-18.398	-18.398	0.000	0.000	0.000	0.000
61	A	77	PRO	0	0.001	-0.011	32.772	0.182	0.182	0.000	0.000	0.000	0.000
62	A	78	ARG	1	0.811	0.900	32.376	18.644	18.644	0.000	0.000	0.000	0.000
63	A	79	GLY	0	0.034	0.013	33.310	0.154	0.154	0.000	0.000	0.000	0.000
64	A	80	PRO	0	-0.039	-0.001	29.669	-0.292	-0.292	0.000	0.000	0.000	0.000
65	A	81	PHE	0	0.031	0.017	24.285	-0.547	-0.547	0.000	0.000	0.000	0.000
66	A	82	PHE	0	-0.038	-0.031	19.911	-0.143	-0.143	0.000	0.000	0.000	0.000
67	A	83	VAL	0	0.057	0.026	18.224	-0.195	-0.195	0.000	0.000	0.000	0.000
68	A	84	GLY	0	-0.013	-0.006	17.566	0.473	0.473	0.000	0.000	0.000	0.000
69	A	85	LEU	0	0.006	0.024	9.900	-0.707	-0.707	0.000	0.000	0.000	0.000
70	A	86	ILE	0	-0.015	-0.008	11.040	0.439	0.439	0.000	0.000	0.000	0.000
71	A	87	ALA	0	0.059	0.033	6.640	-2.801	-2.801	0.000	0.000	0.000	0.000
72	A	88	CYS	0	-0.020	0.014	7.909	-2.001	-2.001	0.000	0.000	0.000	0.000
75	A	91	LEU	0	0.051	0.014	8.287	3.574	3.574	0.000	0.000	0.000	0.000
78	A	94	VAL	0	0.027	0.039	7.670	3.496	3.496	0.000	0.000	0.000	0.000
79	A	95	LEU	0	0.013	0.004	11.287	3.343	3.343	0.000	0.000	0.000	0.000
80	A	96	GLU	-1	-0.913	-0.965	7.007	-64.223	-64.223	0.000	0.000	0.000	0.000
81	A	97	THR	0	-0.074	-0.047	9.192	2.316	2.316	0.000	0.000	0.000	0.000
82	A	98	ALA	0	0.010	0.019	11.940	2.424	2.424	0.000	0.000	0.000	0.000
83	A	99	ALA	0	-0.028	-0.014	14.591	2.489	2.489	0.000	0.000	0.000	0.000
84	A	100	SER	0	0.024	0.023	15.210	-0.941	-0.941	0.000	0.000	0.000	0.000
85	A	101	ALA	0	-0.096	-0.054	16.191	1.536	1.536	0.000	0.000	0.000	0.000
86	A	102	ALA	0	0.000	0.001	17.929	0.567	0.567	0.000	0.000	0.000	0.000
87	A	103	ILE	0	0.001	-0.003	21.562	-0.358	-0.358	0.000	0.000	0.000	0.000
88	A	104	PHE	0	0.034	0.013	24.195	0.834	0.834	0.000	0.000	0.000	0.000
89	A	105	GLU	-1	-0.798	-0.857	20.388	-27.281	-27.281	0.000	0.000	0.000	0.000
90	A	106	ARG	1	0.881	0.923	21.862	25.484	25.484	0.000	0.000	0.000	0.000
91	A	107	ARG	1	0.874	0.931	21.321	23.980	23.980	0.000	0.000	0.000	0.000
92	A	108	GLY	0	0.079	0.046	18.331	-0.319	-0.319	0.000	0.000	0.000	0.000
93	A	109	PRO	0	0.006	-0.010	19.010	-0.862	-0.862	0.000	0.000	0.000	0.000
94	A	110	ALA	0	-0.002	0.019	21.639	0.740	0.740	0.000	0.000	0.000	0.000
95	A	111	LEU	0	-0.043	-0.018	17.488	0.687	0.687	0.000	0.000	0.000	0.000
96	A	112	SER	0	-0.018	-0.018	16.818	-0.629	-0.629	0.000	0.000	0.000	0.000
97	A	113	ARG	1	0.852	0.932	10.817	44.290	44.290	0.000	0.000	0.000	0.000
98	A	114	GLU	-1	-0.829	-0.901	9.333	-56.797	-56.797	0.000	0.000	0.000	0.000
99	A	115	GLU	-1	-0.821	-0.939	11.511	-34.989	-34.989	0.000	0.000	0.000	0.000
100	A	116	ARG	1	0.888	0.931	13.806	34.701	34.701	0.000	0.000	0.000	0.000
101	A	117	LEU	0	0.034	0.019	8.909	1.760	1.760	0.000	0.000	0.000	0.000
102	A	118	LEU	0	0.019	0.018	12.952	1.421	1.421	0.000	0.000	0.000	0.000
103	A	119	TYR	0	0.025	0.019	15.188	2.284	2.284	0.000	0.000	0.000	0.000
104	A	120	LEU	0	-0.020	-0.001	13.626	1.778	1.778	0.000	0.000	0.000	0.000
105	A	121	ILE	0	-0.006	-0.002	13.717	1.439	1.439	0.000	0.000	0.000	0.000
106	A	122	THR	0	-0.019	-0.021	16.571	1.754	1.754	0.000	0.000	0.000	0.000
107	A	123	ASN	0	-0.014	-0.022	19.659	2.700	2.700	0.000	0.000	0.000	0.000
108	A	124	TYR	0	-0.059	-0.033	18.967	1.440	1.440	0.000	0.000	0.000	0.000
109	A	125	LEU	0	-0.052	-0.017	17.329	0.982	0.982	0.000	0.000	0.000	0.000
110	A	126	PRO	0	0.042	0.048	21.065	-0.520	-0.520	0.000	0.000	0.000	0.000
111	A	127	SER	0	0.004	0.001	23.474	1.269	1.269	0.000	0.000	0.000	0.000
112	A	128	VAL	0	0.001	0.011	22.695	-1.151	-1.151	0.000	0.000	0.000	0.000
113	A	129	SER	0	-0.031	-0.019	25.140	1.266	1.266	0.000	0.000	0.000	0.000
114	A	130	LEU	0	0.009	0.012	26.056	-0.835	-0.835	0.000	0.000	0.000	0.000
115	A	131	SER	0	-0.075	-0.049	27.073	0.974	0.974	0.000	0.000	0.000	0.000
116	A	132	THR	0	0.033	0.012	28.937	-0.178	-0.178	0.000	0.000	0.000	0.000
117	A	133	LYS	1	0.949	0.986	32.021	17.124	17.124	0.000	0.000	0.000	0.000
118	A	134	ARG	1	0.826	0.909	28.354	21.449	21.449	0.000	0.000	0.000	0.000
119	A	135	ARG	1	0.754	0.851	25.057	23.461	23.461	0.000	0.000	0.000	0.000
120	A	136	GLY	0	0.026	0.014	31.512	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	137	ASP	-1	-0.866	-0.917	27.347	-22.686	-22.686	0.000	0.000	0.000	0.000
122	A	138	GLU	-1	-0.778	-0.881	29.928	-19.932	-19.932	0.000	0.000	0.000	0.000
123	A	139	VAL	0	0.003	0.007	32.200	0.540	0.540	0.000	0.000	0.000	0.000
124	A	140	PRO	0	-0.041	-0.042	35.476	-0.096	-0.096	0.000	0.000	0.000	0.000
125	A	141	PRO	0	-0.009	0.002	37.680	0.022	0.022	0.000	0.000	0.000	0.000
126	A	142	ASP	-1	-0.753	-0.851	34.925	-17.220	-17.220	0.000	0.000	0.000	0.000
127	A	143	ARG	1	0.857	0.928	31.493	17.654	17.654	0.000	0.000	0.000	0.000
128	A	144	THR	0	-0.037	-0.033	30.600	-0.809	-0.809	0.000	0.000	0.000	0.000
129	A	145	LEU	0	-0.037	0.006	31.275	-0.441	-0.441	0.000	0.000	0.000	0.000
130	A	146	PHE	0	-0.024	-0.039	27.660	-0.160	-0.160	0.000	0.000	0.000	0.000
131	A	147	ALA	0	0.048	0.026	27.258	-0.286	-0.286	0.000	0.000	0.000	0.000
132	A	148	HIS	0	-0.017	-0.012	22.558	-0.134	-0.134	0.000	0.000	0.000	0.000
133	A	149	VAL	0	0.011	0.016	20.783	1.059	1.059	0.000	0.000	0.000	0.000
134	A	150	ALA	0	-0.045	-0.007	21.671	-1.289	-1.289	0.000	0.000	0.000	0.000
135	A	151	LEU	0	0.032	0.009	17.408	0.830	0.830	0.000	0.000	0.000	0.000
136	A	152	CYS	0	-0.040	-0.019	21.372	0.252	0.252	0.000	0.000	0.000	0.000
137	A	153	ALA	0	0.060	0.026	23.749	-0.194	-0.194	0.000	0.000	0.000	0.000
138	A	154	ILE	0	-0.009	-0.016	25.275	0.370	0.370	0.000	0.000	0.000	0.000
139	A	155	GLY	0	0.051	0.036	28.503	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	156	ARG	1	0.854	0.906	29.400	18.480	18.480	0.000	0.000	0.000	0.000
141	A	157	ARG	1	0.871	0.949	30.568	19.817	19.817	0.000	0.000	0.000	0.000
142	A	158	LEU	0	-0.005	-0.002	32.610	-0.668	-0.668	0.000	0.000	0.000	0.000
143	A	159	GLY	0	0.002	-0.010	32.251	-0.230	-0.230	0.000	0.000	0.000	0.000
144	A	160	THR	0	-0.109	-0.045	28.442	-0.644	-0.644	0.000	0.000	0.000	0.000
145	A	161	ILE	0	-0.030	-0.017	26.411	-0.776	-0.776	0.000	0.000	0.000	0.000
146	A	162	VAL	0	-0.046	-0.020	21.450	0.181	0.181	0.000	0.000	0.000	0.000
147	A	163	THR	0	-0.042	-0.009	20.158	0.273	0.273	0.000	0.000	0.000	0.000
148	A	164	TYR	0	-0.024	-0.043	16.160	-1.156	-1.156	0.000	0.000	0.000	0.000
149	A	165	ASP	-1	-0.827	-0.929	15.728	-33.912	-33.912	0.000	0.000	0.000	0.000
150	A	166	THR	0	-0.040	-0.017	10.864	-1.490	-1.490	0.000	0.000	0.000	0.000
151	A	167	SER	0	0.012	0.006	12.319	-0.761	-0.761	0.000	0.000	0.000	0.000
152	A	168	LEU	0	0.075	0.045	15.090	1.035	1.035	0.000	0.000	0.000	0.000
153	A	169	ASP	-1	-0.767	-0.878	17.439	-24.597	-24.597	0.000	0.000	0.000	0.000
154	A	170	ALA	0	-0.047	-0.022	17.733	1.261	1.261	0.000	0.000	0.000	0.000
155	A	171	ALA	0	0.001	-0.006	17.764	0.914	0.914	0.000	0.000	0.000	0.000
156	A	172	ILE	0	0.037	-0.001	19.776	1.150	1.150	0.000	0.000	0.000	0.000
157	A	173	ALA	0	0.014	0.028	22.727	1.220	1.220	0.000	0.000	0.000	0.000
158	A	174	PRO	0	-0.018	-0.008	23.305	1.245	1.245	0.000	0.000	0.000	0.000
159	A	175	PHE	0	0.019	0.031	23.615	0.968	0.968	0.000	0.000	0.000	0.000
160	A	176	ARG	1	0.860	0.933	27.454	21.036	21.036	0.000	0.000	0.000	0.000
161	A	177	HIS	0	0.018	0.014	31.350	0.242	0.242	0.000	0.000	0.000	0.000
162	A	178	LEU	0	0.001	0.004	27.225	-0.188	-0.188	0.000	0.000	0.000	0.000
163	A	179	ASP	-1	-0.836	-0.915	31.603	-17.093	-17.093	0.000	0.000	0.000	0.000
164	A	180	PRO	0	-0.024	-0.031	30.969	-0.726	-0.726	0.000	0.000	0.000	0.000
165	A	181	ALA	0	0.024	0.017	30.487	-0.569	-0.569	0.000	0.000	0.000	0.000
166	A	182	THR	0	-0.030	-0.045	27.861	-0.419	-0.419	0.000	0.000	0.000	0.000
167	A	183	ARG	1	0.841	0.923	26.347	19.214	19.214	0.000	0.000	0.000	0.000
168	A	184	GLU	-1	-0.847	-0.922	25.553	-22.608	-22.608	0.000	0.000	0.000	0.000
169	A	185	GLY	0	-0.012	-0.005	26.446	-0.366	-0.366	0.000	0.000	0.000	0.000
170	A	186	VAL	0	-0.028	-0.024	22.628	-0.626	-0.626	0.000	0.000	0.000	0.000
171	A	187	ARG	1	0.799	0.868	21.521	22.357	22.357	0.000	0.000	0.000	0.000
172	A	188	ARG	1	0.950	0.990	21.345	20.384	20.384	0.000	0.000	0.000	0.000
173	A	189	GLU	0	-0.009	-0.014	22.807	-0.465	-0.465	0.000	0.000	0.000	0.000
174	A	190	ALA	0	0.002	0.005	18.308	-0.746	-0.746	0.000	0.000	0.000	0.000
175	A	191	ALA	0	0.044	0.017	17.671	-1.449	-1.449	0.000	0.000	0.000	0.000
176	A	192	GLU	-1	-0.939	-0.972	18.171	-24.054	-24.054	0.000	0.000	0.000	0.000
177	A	193	ALA	0	-0.004	-0.003	18.556	-0.737	-0.737	0.000	0.000	0.000	0.000
178	A	194	GLU	-1	-0.872	-0.940	13.148	-39.652	-39.652	0.000	0.000	0.000	0.000
179	A	195	LEU	0	-0.030	-0.009	13.846	-2.260	-2.260	0.000	0.000	0.000	0.000
180	A	196	ALA	0	-0.021	0.013	15.719	-0.356	-0.356	0.000	0.000	0.000	0.000
181	A	197	LEU	0	-0.082	-0.041	11.711	-0.964	-0.964	0.000	0.000	0.000	0.000
182	A	198	ALA	0	0.076	0.045	10.921	-4.093	-4.093	0.000	0.000	0.000	0.000
183	A	199	GLY	0	-0.016	-0.008	6.812	-0.224	-0.224	0.000	0.000	0.000	0.000
184	A	200	ARG	1	0.850	0.935	7.028	35.358	35.358	0.000	0.000	0.000	0.000
185	A	201	THR	0	-0.045	-0.020	4.823	-6.859	-6.859	0.000	0.000	0.000	0.000
186	A	202	TRP	0	-0.097	-0.056	7.653	3.927	3.927	0.000	0.000	0.000	0.000
187	A	203	ALA	0	-0.019	-0.033	8.179	-5.858	-5.858	0.000	0.000	0.000	0.000
188	A	204	PRO	0	0.004	0.015	9.924	1.977	1.977	0.000	0.000	0.000	0.000
189	A	205	GLY	0	0.033	0.018	11.746	3.076	3.076	0.000	0.000	0.000	0.000
190	A	206	VAL	0	0.013	-0.007	8.335	0.960	0.960	0.000	0.000	0.000	0.000
191	A	207	GLU	-1	-0.818	-0.896	11.636	-34.789	-34.789	0.000	0.000	0.000	0.000
192	A	208	ALA	0	-0.027	0.005	15.084	2.243	2.243	0.000	0.000	0.000	0.000
193	A	209	LEU	0	0.033	0.012	11.965	1.768	1.768	0.000	0.000	0.000	0.000
194	A	210	THR	0	0.023	0.003	13.868	1.288	1.288	0.000	0.000	0.000	0.000
195	A	211	HIS	0	-0.029	-0.031	16.283	2.684	2.684	0.000	0.000	0.000	0.000
196	A	212	THR	0	-0.080	-0.049	18.913	1.945	1.945	0.000	0.000	0.000	0.000
197	A	213	LEU	0	0.036	0.015	15.555	1.085	1.085	0.000	0.000	0.000	0.000
198	A	214	LEU	0	0.024	0.029	19.733	1.150	1.150	0.000	0.000	0.000	0.000
199	A	215	SER	0	-0.010	0.003	21.954	1.564	1.564	0.000	0.000	0.000	0.000
200	A	216	THR	0	-0.031	-0.012	22.477	0.538	0.538	0.000	0.000	0.000	0.000
201	A	217	ALA	0	0.003	0.011	23.524	0.877	0.877	0.000	0.000	0.000	0.000
202	A	218	VAL	0	0.022	-0.004	25.235	0.958	0.958	0.000	0.000	0.000	0.000
203	A	219	ASN	0	-0.055	-0.036	27.400	1.542	1.542	0.000	0.000	0.000	0.000
204	A	220	ASN	0	-0.047	-0.036	27.444	0.953	0.953	0.000	0.000	0.000	0.000
205	A	221	MET	0	-0.013	0.008	29.535	0.304	0.304	0.000	0.000	0.000	0.000
206	A	222	MET	0	-0.035	-0.017	30.871	0.637	0.637	0.000	0.000	0.000	0.000
207	A	223	LEU	0	-0.039	-0.006	31.471	0.620	0.620	0.000	0.000	0.000	0.000
208	A	224	ARG	1	0.934	0.955	33.977	15.718	15.718	0.000	0.000	0.000	0.000
209	A	225	ASP	-1	-0.811	-0.885	34.125	-18.252	-18.252	0.000	0.000	0.000	0.000
210	A	226	ARG	1	0.919	0.955	24.616	23.862	23.862	0.000	0.000	0.000	0.000
211	A	227	TRP	0	0.037	0.011	25.017	-0.554	-0.554	0.000	0.000	0.000	0.000
212	A	228	SER	0	0.009	-0.012	31.653	0.065	0.065	0.000	0.000	0.000	0.000
213	A	229	LEU	0	-0.007	-0.001	32.555	0.100	0.100	0.000	0.000	0.000	0.000
214	A	230	VAL	0	0.002	0.005	27.702	-0.124	-0.124	0.000	0.000	0.000	0.000
215	A	231	ALA	0	0.059	0.023	30.578	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	232	GLU	-1	-0.976	-0.992	32.797	-16.483	-16.483	0.000	0.000	0.000	0.000
217	A	233	ARG	1	0.892	0.942	30.803	19.635	19.635	0.000	0.000	0.000	0.000
218	A	234	ARG	1	0.865	0.931	28.064	21.435	21.435	0.000	0.000	0.000	0.000
219	A	235	ARG	1	0.911	0.961	31.199	17.290	17.290	0.000	0.000	0.000	0.000
220	A	236	GLN	0	0.002	-0.001	34.247	-0.254	-0.254	0.000	0.000	0.000	0.000
221	A	237	ALA	0	0.048	0.023	29.508	0.193	0.193	0.000	0.000	0.000	0.000
222	A	238	GLY	0	-0.004	0.009	31.342	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	239	ILE	0	-0.045	-0.003	26.352	-0.134	-0.134	0.000	0.000	0.000	0.000
224	A	240	ALA	0	-0.007	-0.015	29.359	0.361	0.361	0.000	0.000	0.000	0.000
225	A	241	GLY	0	-0.009	-0.015	28.560	-0.395	-0.395	0.000	0.000	0.000	0.000
226	A	242	HIS	0	-0.017	-0.012	25.398	0.265	0.265	0.000	0.000	0.000	0.000
227	A	243	THR	0	0.042	0.024	23.508	-0.727	-0.727	0.000	0.000	0.000	0.000
228	A	244	TYR	0	-0.009	-0.012	17.635	0.445	0.445	0.000	0.000	0.000	0.000
229	A	245	LEU	0	-0.017	0.006	22.340	-0.276	-0.276	0.000	0.000	0.000	0.000
230	A	246	GLN	0	-0.022	-0.015	24.624	0.282	0.282	0.000	0.000	0.000	0.000
231	A	247	ALA	-1	-0.854	-0.911	26.978	-20.259	-20.259	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ARG)