FMO DATABASE

FMODB ID: QL51Y

Calculation Name: 2W3Z-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2W3Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DV82

Base Structure: X-ray

Registration Date: 2025-10-05

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	244
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3205336.48672
FMO2-HF: Nuclear repulsion	3110901.008301
FMO2-HF: Total energy	-94435.478419
FMO2-MP2: Total energy	-94712.603155

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:68:ILE)

Summations of interaction energy for fragment #1(A:68:ILE)

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.
98.668	102.467	1.259	-1.443	-3.615	-0.009

Interaction energy analysis for fragmet #1(A:68:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.886 / q_NPA : 0.936

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	70	PRO	0	0.051	0.030	3.163	-0.325	1.804	0.242	-0.677	-1.695	-0.003
4	A	71	ASN	0	0.052	0.010	4.203	3.586	3.756	-0.001	-0.007	-0.162	0.000
14	A	81	ASN	0	-0.026	-0.032	2.335	0.402	1.815	1.019	-0.750	-1.682	-0.006
15	A	82	GLN	0	0.004	-0.002	4.409	-0.742	-0.655	-0.001	-0.009	-0.076	0.000
5	A	72	ALA	0	-0.008	0.005	4.935	2.787	2.787	0.000	0.000	0.000	0.000
6	A	73	LEU	0	0.001	-0.007	6.310	-0.863	-0.863	0.000	0.000	0.000	0.000
7	A	74	LYS	1	0.909	0.976	5.598	26.009	26.009	0.000	0.000	0.000	0.000
8	A	75	ILE	0	-0.008	-0.018	6.679	2.645	2.645	0.000	0.000	0.000	0.000
9	A	76	GLY	0	-0.006	0.003	8.898	0.005	0.005	0.000	0.000	0.000	0.000
10	A	77	SER	0	-0.033	-0.019	9.601	1.133	1.133	0.000	0.000	0.000	0.000
11	A	78	ASN	0	0.010	0.003	11.460	-1.037	-1.037	0.000	0.000	0.000	0.000
12	A	79	HIS	1	0.866	0.906	8.745	22.738	22.738	0.000	0.000	0.000	0.000
13	A	80	ASN	0	0.020	0.031	7.593	-1.293	-1.293	0.000	0.000	0.000	0.000
16	A	83	ALA	0	0.020	0.005	6.634	1.803	1.803	0.000	0.000	0.000	0.000
17	A	84	GLU	-1	-0.839	-0.901	6.759	-20.779	-20.779	0.000	0.000	0.000	0.000
18	A	85	GLY	0	-0.009	0.002	8.624	1.346	1.346	0.000	0.000	0.000	0.000
19	A	86	TYR	0	-0.076	-0.052	10.786	0.981	0.981	0.000	0.000	0.000	0.000
20	A	87	ALA	0	0.031	0.032	11.428	0.981	0.981	0.000	0.000	0.000	0.000
21	A	88	TYR	0	-0.013	-0.018	13.343	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	89	SER	0	0.048	0.027	16.294	0.242	0.242	0.000	0.000	0.000	0.000
23	A	90	ALA	0	0.060	0.018	18.013	0.499	0.499	0.000	0.000	0.000	0.000
24	A	91	GLU	-1	-0.906	-0.948	21.133	-10.592	-10.592	0.000	0.000	0.000	0.000
25	A	92	THR	0	0.015	-0.005	20.162	0.460	0.460	0.000	0.000	0.000	0.000
26	A	93	VAL	0	-0.005	-0.007	20.479	0.329	0.329	0.000	0.000	0.000	0.000
27	A	94	ARG	1	0.848	0.909	23.246	10.813	10.813	0.000	0.000	0.000	0.000
28	A	95	GLN	0	-0.030	-0.014	25.405	0.215	0.215	0.000	0.000	0.000	0.000
29	A	96	MET	0	-0.041	-0.003	21.451	0.201	0.201	0.000	0.000	0.000	0.000
30	A	97	MET	0	-0.038	-0.007	26.583	0.173	0.173	0.000	0.000	0.000	0.000
31	A	98	ASN	0	-0.003	-0.010	28.851	0.347	0.347	0.000	0.000	0.000	0.000
32	A	99	ASN	0	0.027	0.010	30.441	0.407	0.407	0.000	0.000	0.000	0.000
33	A	100	LYS	1	0.970	0.984	30.319	7.554	7.554	0.000	0.000	0.000	0.000
34	A	101	GLN	0	-0.017	-0.006	31.445	0.019	0.019	0.000	0.000	0.000	0.000
35	A	102	ALA	0	0.018	0.020	28.300	0.036	0.036	0.000	0.000	0.000	0.000
36	A	103	SER	0	0.017	0.011	26.734	-0.394	-0.394	0.000	0.000	0.000	0.000
37	A	104	ALA	0	0.010	0.016	22.578	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	105	LYS	1	0.841	0.900	18.358	12.746	12.746	0.000	0.000	0.000	0.000
39	A	106	GLN	0	0.021	0.031	23.507	0.505	0.505	0.000	0.000	0.000	0.000
40	A	107	LYS	1	0.925	0.957	24.792	9.709	9.709	0.000	0.000	0.000	0.000
41	A	108	LEU	0	-0.067	-0.039	19.723	-0.574	-0.574	0.000	0.000	0.000	0.000
42	A	109	VAL	0	0.005	0.027	22.843	0.479	0.479	0.000	0.000	0.000	0.000
43	A	110	PHE	0	-0.005	-0.003	18.336	-0.583	-0.583	0.000	0.000	0.000	0.000
44	A	111	LEU	0	0.025	0.011	21.750	0.539	0.539	0.000	0.000	0.000	0.000
45	A	112	THR	0	-0.050	-0.039	21.778	-0.454	-0.454	0.000	0.000	0.000	0.000
46	A	113	PHE	0	0.022	0.001	22.856	0.443	0.443	0.000	0.000	0.000	0.000
47	A	114	ASP	-1	-0.796	-0.901	24.755	-10.558	-10.558	0.000	0.000	0.000	0.000
48	A	115	ASP	-1	-0.826	-0.940	27.485	-9.191	-9.191	0.000	0.000	0.000	0.000
49	A	116	GLY	0	0.046	0.063	25.955	0.153	0.153	0.000	0.000	0.000	0.000
50	A	117	VAL	0	-0.027	-0.025	23.182	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	118	ASP	-1	-0.700	-0.840	26.022	-9.180	-9.180	0.000	0.000	0.000	0.000
52	A	119	PRO	0	-0.014	-0.033	27.686	-0.240	-0.240	0.000	0.000	0.000	0.000
53	A	120	ASN	0	-0.040	-0.008	28.727	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	121	MET	0	-0.072	-0.016	28.920	-0.071	-0.071	0.000	0.000	0.000	0.000
55	A	122	THR	0	0.015	-0.016	22.987	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	123	PRO	0	-0.004	-0.010	23.617	-0.428	-0.428	0.000	0.000	0.000	0.000
57	A	124	LYS	1	0.996	1.013	24.312	9.285	9.285	0.000	0.000	0.000	0.000
58	A	125	ILE	0	0.005	0.003	23.632	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	126	LEU	0	-0.048	-0.016	18.795	-0.235	-0.235	0.000	0.000	0.000	0.000
60	A	127	ASP	-1	-0.825	-0.889	21.336	-12.877	-12.877	0.000	0.000	0.000	0.000
61	A	128	VAL	0	0.000	0.000	23.388	-0.101	-0.101	0.000	0.000	0.000	0.000
62	A	129	LEU	0	-0.047	-0.027	20.308	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	130	ALA	0	0.009	0.009	19.071	-0.307	-0.307	0.000	0.000	0.000	0.000
64	A	131	GLN	0	-0.010	-0.008	20.033	0.172	0.172	0.000	0.000	0.000	0.000
65	A	132	GLN	0	-0.050	-0.017	23.219	0.342	0.342	0.000	0.000	0.000	0.000
66	A	133	HIS	0	-0.033	-0.011	19.309	-0.356	-0.356	0.000	0.000	0.000	0.000
67	A	134	VAL	0	-0.042	-0.012	18.906	-0.120	-0.120	0.000	0.000	0.000	0.000
68	A	135	HIS	1	0.889	0.936	14.603	17.223	17.223	0.000	0.000	0.000	0.000
69	A	136	ALA	0	0.039	0.026	17.835	0.633	0.633	0.000	0.000	0.000	0.000
70	A	137	THR	0	-0.012	-0.009	17.594	-0.986	-0.986	0.000	0.000	0.000	0.000
71	A	138	PHE	0	0.020	0.005	18.969	0.614	0.614	0.000	0.000	0.000	0.000
72	A	139	PHE	0	-0.006	-0.005	20.975	-0.481	-0.481	0.000	0.000	0.000	0.000
73	A	140	LEU	0	-0.014	-0.005	20.730	0.491	0.491	0.000	0.000	0.000	0.000
74	A	141	VAL	0	-0.005	-0.006	24.403	0.010	0.010	0.000	0.000	0.000	0.000
75	A	142	GLY	0	0.007	-0.014	26.280	-0.150	-0.150	0.000	0.000	0.000	0.000
76	A	143	CYS	0	-0.039	-0.019	27.312	-0.112	-0.112	0.000	0.000	0.000	0.000
77	A	144	ASN	0	-0.033	-0.013	27.348	0.341	0.341	0.000	0.000	0.000	0.000
78	A	145	ILE	0	-0.095	-0.035	22.662	-0.343	-0.343	0.000	0.000	0.000	0.000
79	A	146	THR	0	0.029	0.005	25.440	0.150	0.150	0.000	0.000	0.000	0.000
80	A	147	ASP	-1	-0.811	-0.899	24.214	-12.108	-12.108	0.000	0.000	0.000	0.000
81	A	148	LYS	1	0.919	0.960	24.573	9.420	9.420	0.000	0.000	0.000	0.000
82	A	149	VAL	0	-0.004	-0.001	23.747	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	150	LYS	1	0.925	0.979	18.490	15.108	15.108	0.000	0.000	0.000	0.000
84	A	151	PRO	0	0.033	0.003	19.359	-0.766	-0.766	0.000	0.000	0.000	0.000
85	A	152	ILE	0	-0.012	0.001	19.344	-0.544	-0.544	0.000	0.000	0.000	0.000
86	A	153	LEU	0	0.042	0.027	18.474	-0.469	-0.469	0.000	0.000	0.000	0.000
87	A	154	GLN	0	0.007	-0.009	15.206	-0.164	-0.164	0.000	0.000	0.000	0.000
88	A	155	ARG	1	0.761	0.846	14.723	13.021	13.021	0.000	0.000	0.000	0.000
89	A	156	GLN	0	0.013	0.002	15.575	-0.725	-0.725	0.000	0.000	0.000	0.000
90	A	157	ILE	0	-0.012	0.000	10.683	-0.552	-0.552	0.000	0.000	0.000	0.000
91	A	158	THR	0	-0.013	-0.024	10.874	-1.721	-1.721	0.000	0.000	0.000	0.000
92	A	159	GLU	-1	-0.826	-0.886	11.268	-17.242	-17.242	0.000	0.000	0.000	0.000
93	A	160	GLY	0	-0.019	-0.008	11.188	0.676	0.676	0.000	0.000	0.000	0.000
94	A	161	HIS	0	0.005	0.018	12.124	0.970	0.970	0.000	0.000	0.000	0.000
95	A	162	ALA	0	-0.016	-0.005	13.284	-1.177	-1.177	0.000	0.000	0.000	0.000
96	A	163	LEU	0	-0.003	0.010	15.203	0.890	0.890	0.000	0.000	0.000	0.000
97	A	164	GLY	0	0.034	0.028	17.562	-0.382	-0.382	0.000	0.000	0.000	0.000
98	A	165	ILE	0	-0.023	0.003	20.350	0.232	0.232	0.000	0.000	0.000	0.000
99	A	166	HIS	1	0.800	0.895	23.141	10.309	10.309	0.000	0.000	0.000	0.000
100	A	167	SER	0	0.012	0.006	26.695	0.496	0.496	0.000	0.000	0.000	0.000
101	A	168	PHE	0	0.019	-0.006	27.796	-0.242	-0.242	0.000	0.000	0.000	0.000
102	A	169	SER	0	0.001	-0.040	29.875	0.056	0.056	0.000	0.000	0.000	0.000
103	A	170	HIS	0	0.033	0.030	31.057	0.316	0.316	0.000	0.000	0.000	0.000
104	A	171	VAL	0	0.012	0.011	33.626	0.217	0.217	0.000	0.000	0.000	0.000
105	A	172	TYR	0	-0.016	-0.021	35.102	0.112	0.112	0.000	0.000	0.000	0.000
106	A	173	SER	0	0.008	0.000	38.343	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	174	LEU	0	-0.012	0.007	37.156	0.129	0.129	0.000	0.000	0.000	0.000
108	A	175	LEU	0	-0.007	-0.007	33.027	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	176	TYR	0	-0.026	-0.031	33.852	-0.132	-0.132	0.000	0.000	0.000	0.000
110	A	177	PRO	0	0.043	0.041	39.452	0.174	0.174	0.000	0.000	0.000	0.000
111	A	178	ASN	0	-0.019	-0.025	42.913	0.085	0.085	0.000	0.000	0.000	0.000
112	A	179	ARG	1	0.919	0.964	41.897	6.926	6.926	0.000	0.000	0.000	0.000
113	A	180	VAL	0	-0.001	0.000	41.194	-0.088	-0.088	0.000	0.000	0.000	0.000
114	A	181	GLY	0	-0.002	-0.002	37.339	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	182	ASN	0	0.015	0.016	37.891	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	183	THR	0	0.022	-0.004	34.045	-0.237	-0.237	0.000	0.000	0.000	0.000
117	A	184	GLN	0	0.062	0.031	33.764	-0.248	-0.248	0.000	0.000	0.000	0.000
118	A	185	GLN	0	-0.022	0.000	34.082	-0.129	-0.129	0.000	0.000	0.000	0.000
119	A	186	ILE	0	-0.008	-0.004	30.616	-0.294	-0.294	0.000	0.000	0.000	0.000
120	A	187	VAL	0	0.028	0.013	28.676	-0.352	-0.352	0.000	0.000	0.000	0.000
121	A	188	SER	0	-0.031	-0.014	28.816	-0.391	-0.391	0.000	0.000	0.000	0.000
122	A	189	GLU	-1	-0.722	-0.829	29.543	-9.283	-9.283	0.000	0.000	0.000	0.000
123	A	190	VAL	0	-0.002	0.008	24.498	-0.381	-0.381	0.000	0.000	0.000	0.000
124	A	191	THR	0	-0.006	-0.010	24.943	-0.575	-0.575	0.000	0.000	0.000	0.000
125	A	192	ARG	1	0.932	0.971	25.098	9.153	9.153	0.000	0.000	0.000	0.000
126	A	193	THR	0	0.012	-0.013	23.515	-0.149	-0.149	0.000	0.000	0.000	0.000
127	A	194	GLN	0	-0.007	-0.005	18.785	-1.112	-1.112	0.000	0.000	0.000	0.000
128	A	195	ASN	0	-0.026	-0.017	20.708	-0.986	-0.986	0.000	0.000	0.000	0.000
129	A	196	ALA	0	0.079	0.049	22.031	-0.359	-0.359	0.000	0.000	0.000	0.000
130	A	197	LEU	0	-0.010	-0.015	18.711	-0.316	-0.316	0.000	0.000	0.000	0.000
131	A	198	LYS	1	0.828	0.924	16.755	15.345	15.345	0.000	0.000	0.000	0.000
132	A	199	ASP	-1	-0.913	-0.945	18.329	-13.373	-13.373	0.000	0.000	0.000	0.000
133	A	200	GLN	0	-0.055	-0.042	19.616	-0.720	-0.720	0.000	0.000	0.000	0.000
134	A	201	LEU	0	-0.051	-0.026	14.341	-0.652	-0.652	0.000	0.000	0.000	0.000
135	A	202	GLY	0	0.023	0.029	13.862	-1.542	-1.542	0.000	0.000	0.000	0.000
136	A	203	GLN	0	0.065	0.005	15.351	-0.305	-0.305	0.000	0.000	0.000	0.000
137	A	204	ASN	0	-0.011	-0.010	9.999	1.207	1.207	0.000	0.000	0.000	0.000
138	A	205	PHE	0	0.032	0.032	12.340	-0.739	-0.739	0.000	0.000	0.000	0.000
139	A	206	LYS	1	0.846	0.918	13.752	15.665	15.665	0.000	0.000	0.000	0.000
140	A	207	THR	0	-0.029	-0.021	14.475	-0.700	-0.700	0.000	0.000	0.000	0.000
141	A	208	GLY	0	0.072	0.034	16.537	0.527	0.527	0.000	0.000	0.000	0.000
142	A	209	VAL	0	-0.047	-0.004	17.728	0.669	0.669	0.000	0.000	0.000	0.000
143	A	210	TRP	0	0.003	-0.018	20.156	-0.145	-0.145	0.000	0.000	0.000	0.000
144	A	211	ARG	1	0.781	0.857	23.429	10.720	10.720	0.000	0.000	0.000	0.000
145	A	212	TYR	0	0.042	-0.004	26.605	0.029	0.029	0.000	0.000	0.000	0.000
146	A	213	PRO	0	-0.016	0.007	30.185	0.042	0.042	0.000	0.000	0.000	0.000
147	A	214	GLY	0	0.071	0.038	32.264	0.218	0.218	0.000	0.000	0.000	0.000
148	A	215	GLY	0	0.006	0.025	31.475	0.154	0.154	0.000	0.000	0.000	0.000
149	A	216	HIS	1	0.821	0.857	30.647	8.991	8.991	0.000	0.000	0.000	0.000
150	A	217	LEU	0	-0.058	-0.023	32.996	0.166	0.166	0.000	0.000	0.000	0.000
151	A	218	SER	0	-0.023	-0.011	35.832	0.270	0.270	0.000	0.000	0.000	0.000
152	A	219	TRP	0	-0.045	-0.029	35.437	0.366	0.366	0.000	0.000	0.000	0.000
153	A	220	THR	0	0.035	0.026	37.932	-0.135	-0.135	0.000	0.000	0.000	0.000
154	A	221	GLY	0	0.029	0.005	39.090	-0.048	-0.048	0.000	0.000	0.000	0.000
155	A	222	LEU	0	-0.011	-0.002	33.495	-0.083	-0.083	0.000	0.000	0.000	0.000
156	A	223	GLU	-1	-0.877	-0.935	33.546	-8.271	-8.271	0.000	0.000	0.000	0.000
157	A	224	ALA	0	0.017	0.004	33.204	-0.205	-0.205	0.000	0.000	0.000	0.000
158	A	225	ALA	0	0.017	0.011	31.400	-0.156	-0.156	0.000	0.000	0.000	0.000
159	A	226	ASP	-1	-0.781	-0.862	29.065	-9.543	-9.543	0.000	0.000	0.000	0.000
160	A	227	LYS	1	0.905	0.958	28.403	8.148	8.148	0.000	0.000	0.000	0.000
161	A	228	GLN	0	0.017	0.011	28.989	-0.318	-0.318	0.000	0.000	0.000	0.000
162	A	229	LEU	0	0.009	0.003	25.538	-0.336	-0.336	0.000	0.000	0.000	0.000
163	A	230	ALA	0	0.013	0.009	24.370	-0.496	-0.496	0.000	0.000	0.000	0.000
164	A	231	ALA	0	-0.002	0.005	24.155	-0.398	-0.398	0.000	0.000	0.000	0.000
165	A	232	GLN	0	-0.022	0.001	23.058	-0.183	-0.183	0.000	0.000	0.000	0.000
166	A	233	GLY	0	-0.014	0.000	20.064	-0.721	-0.721	0.000	0.000	0.000	0.000
167	A	234	ILE	0	-0.087	-0.056	19.560	-0.677	-0.677	0.000	0.000	0.000	0.000
168	A	235	GLN	0	0.033	0.023	21.702	0.797	0.797	0.000	0.000	0.000	0.000
169	A	236	TRP	0	0.011	0.004	23.145	-0.320	-0.320	0.000	0.000	0.000	0.000
170	A	237	MET	0	-0.033	-0.008	23.240	0.065	0.065	0.000	0.000	0.000	0.000
171	A	238	ASP	-1	-0.761	-0.852	25.649	-9.175	-9.175	0.000	0.000	0.000	0.000
172	A	239	TRP	0	0.005	-0.012	27.229	-0.488	-0.488	0.000	0.000	0.000	0.000
173	A	240	ASN	0	-0.019	-0.015	29.243	0.063	0.063	0.000	0.000	0.000	0.000
174	A	241	ALA	0	0.065	0.048	30.075	0.203	0.203	0.000	0.000	0.000	0.000
175	A	242	ALA	0	-0.004	-0.010	30.863	-0.221	-0.221	0.000	0.000	0.000	0.000
176	A	243	VAL	0	0.020	0.003	30.869	0.170	0.170	0.000	0.000	0.000	0.000
177	A	244	GLY	0	0.094	0.040	33.624	0.159	0.159	0.000	0.000	0.000	0.000
178	A	245	ASP	-1	-0.770	-0.869	32.185	-8.891	-8.891	0.000	0.000	0.000	0.000
179	A	246	ALA	0	-0.021	-0.017	34.825	0.026	0.026	0.000	0.000	0.000	0.000
180	A	247	GLU	-1	-0.834	-0.872	36.760	-7.246	-7.246	0.000	0.000	0.000	0.000
181	A	248	PRO	0	0.042	0.020	39.886	0.020	0.020	0.000	0.000	0.000	0.000
182	A	249	LEU	0	0.002	-0.011	43.427	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	250	ALA	0	-0.009	0.010	45.188	0.026	0.026	0.000	0.000	0.000	0.000
184	A	251	THR	0	-0.015	-0.037	42.661	0.090	0.090	0.000	0.000	0.000	0.000
185	A	252	ARG	1	0.809	0.910	39.300	7.288	7.288	0.000	0.000	0.000	0.000
186	A	253	PRO	0	-0.009	0.001	38.102	0.119	0.119	0.000	0.000	0.000	0.000
187	A	254	THR	0	0.031	0.015	39.901	-0.152	-0.152	0.000	0.000	0.000	0.000
188	A	255	THR	0	0.018	0.008	40.717	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	256	VAL	0	0.049	0.023	35.640	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	257	ALA	0	0.009	0.005	37.660	-0.102	-0.102	0.000	0.000	0.000	0.000
191	A	258	SER	0	0.026	0.009	39.996	0.053	0.053	0.000	0.000	0.000	0.000
192	A	259	MET	0	-0.054	0.004	34.415	-0.106	-0.106	0.000	0.000	0.000	0.000
193	A	260	LEU	0	-0.018	-0.018	33.035	-0.144	-0.144	0.000	0.000	0.000	0.000
194	A	261	ALA	0	-0.004	0.008	36.312	-0.035	-0.035	0.000	0.000	0.000	0.000
195	A	262	PHE	0	0.000	0.009	36.424	0.014	0.014	0.000	0.000	0.000	0.000
196	A	263	LEU	0	-0.012	0.000	30.871	-0.041	-0.041	0.000	0.000	0.000	0.000
197	A	264	ASP	-1	-0.795	-0.867	35.054	-7.875	-7.875	0.000	0.000	0.000	0.000
198	A	265	GLY	0	0.012	0.004	36.530	0.075	0.075	0.000	0.000	0.000	0.000
199	A	266	SER	0	-0.080	-0.048	34.582	-0.035	-0.035	0.000	0.000	0.000	0.000
200	A	267	ALA	0	0.036	0.007	33.252	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	268	LYS	1	0.790	0.894	34.951	7.568	7.568	0.000	0.000	0.000	0.000
202	A	269	ILE	0	0.006	0.012	37.710	0.119	0.119	0.000	0.000	0.000	0.000
203	A	270	ALA	0	-0.020	0.004	32.830	-0.029	-0.029	0.000	0.000	0.000	0.000
204	A	271	THR	0	-0.005	-0.007	33.809	0.072	0.072	0.000	0.000	0.000	0.000
205	A	272	ASN	0	-0.016	-0.023	28.570	0.139	0.139	0.000	0.000	0.000	0.000
206	A	273	PRO	0	0.049	0.044	30.727	-0.264	-0.264	0.000	0.000	0.000	0.000
207	A	274	ASN	0	0.027	0.023	28.815	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	275	VAL	0	-0.019	-0.004	24.301	-0.422	-0.422	0.000	0.000	0.000	0.000
209	A	276	GLN	0	0.021	0.023	26.388	0.187	0.187	0.000	0.000	0.000	0.000
210	A	277	VAL	0	0.001	-0.007	23.968	-0.505	-0.505	0.000	0.000	0.000	0.000
211	A	278	VAL	0	0.038	0.014	25.821	0.394	0.394	0.000	0.000	0.000	0.000
212	A	279	LEU	0	-0.012	0.021	26.822	-0.320	-0.320	0.000	0.000	0.000	0.000
213	A	280	MET	0	0.004	0.007	25.533	0.336	0.336	0.000	0.000	0.000	0.000
214	A	281	HIS	1	0.834	0.907	28.681	9.034	9.034	0.000	0.000	0.000	0.000
215	A	282	ASP	-1	-0.796	-0.884	25.268	-11.214	-11.214	0.000	0.000	0.000	0.000
216	A	283	ILE	0	0.026	0.003	28.095	-0.104	-0.104	0.000	0.000	0.000	0.000
217	A	284	SER	0	-0.015	-0.045	31.185	0.208	0.208	0.000	0.000	0.000	0.000
218	A	285	GLU	-1	-0.930	-0.954	33.753	-7.654	-7.654	0.000	0.000	0.000	0.000
219	A	286	LYS	1	0.813	0.910	32.438	8.541	8.541	0.000	0.000	0.000	0.000
220	A	287	THR	0	0.035	0.002	33.529	-0.279	-0.279	0.000	0.000	0.000	0.000
221	A	288	ILE	0	0.024	0.012	34.961	-0.134	-0.134	0.000	0.000	0.000	0.000
222	A	289	THR	0	0.012	-0.002	29.972	0.027	0.027	0.000	0.000	0.000	0.000
223	A	290	LEU	0	-0.012	-0.009	29.006	-0.215	-0.215	0.000	0.000	0.000	0.000
224	A	291	ALA	0	-0.017	-0.011	31.066	-0.160	-0.160	0.000	0.000	0.000	0.000
225	A	292	SER	0	0.019	-0.022	33.086	0.119	0.119	0.000	0.000	0.000	0.000
226	A	293	LEU	0	-0.013	0.018	25.263	-0.065	-0.065	0.000	0.000	0.000	0.000
227	A	294	PRO	0	0.016	-0.008	28.393	-0.215	-0.215	0.000	0.000	0.000	0.000
228	A	295	GLN	0	0.028	0.009	29.439	-0.146	-0.146	0.000	0.000	0.000	0.000
229	A	296	ILE	0	-0.004	0.008	27.995	0.060	0.060	0.000	0.000	0.000	0.000
230	A	297	ILE	0	-0.024	-0.015	24.517	-0.126	-0.126	0.000	0.000	0.000	0.000
231	A	298	ARG	1	0.915	0.969	27.171	9.471	9.471	0.000	0.000	0.000	0.000
232	A	299	TYR	0	-0.016	-0.035	29.818	-0.070	-0.070	0.000	0.000	0.000	0.000
233	A	300	TYR	0	0.027	-0.013	26.500	0.053	0.053	0.000	0.000	0.000	0.000
234	A	301	LYS	1	0.875	0.941	23.371	11.931	11.931	0.000	0.000	0.000	0.000
235	A	302	ASP	-1	-0.861	-0.942	27.479	-9.163	-9.163	0.000	0.000	0.000	0.000
236	A	303	ARG	1	0.830	0.928	30.223	8.811	8.811	0.000	0.000	0.000	0.000
237	A	304	GLY	0	0.007	0.008	27.694	0.075	0.075	0.000	0.000	0.000	0.000
238	A	305	TYR	0	-0.069	-0.046	25.308	-0.087	-0.087	0.000	0.000	0.000	0.000
239	A	306	THR	0	-0.006	0.004	19.060	-0.319	-0.319	0.000	0.000	0.000	0.000
240	A	307	PHE	0	0.005	-0.012	19.614	0.247	0.247	0.000	0.000	0.000	0.000
241	A	308	ALA	0	-0.028	-0.007	16.889	-0.768	-0.768	0.000	0.000	0.000	0.000
242	A	309	VAL	0	-0.041	-0.021	13.561	0.470	0.470	0.000	0.000	0.000	0.000
243	A	310	LEU	0	0.015	0.000	16.317	-0.095	-0.095	0.000	0.000	0.000	0.000
244	A	311	LYS	0	0.034	0.011	11.553	3.237	3.237	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:68:ILE)