FMO DATABASE

FMODB ID: G4LN1

Calculation Name: 2HV6-A-Xray549

Preferred Name: Protein phosphatase 2A regulatory subunit B'

Target Type: SINGLE PROTEIN

Ligand Name: magnesium ion

Ligand 3-letter code: MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HV6

Chain ID: A

ChEMBL ID: CHEMBL2505

UniProt ID: Q15257

Base Structure: X-ray

Registration Date: 2025-10-12

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	301
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4749333.177806
FMO2-HF: Nuclear repulsion	4628736.076598
FMO2-HF: Total energy	-120597.101208
FMO2-MP2: Total energy	-120950.534446

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:22:ASN)

Summations of interaction energy for fragment #1(A:22:ASN)

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.
-43.065	-40.357	0.409	-1.079	-2.038	0.002

Interaction energy analysis for fragmet #1(A:22:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.820 / q_NPA : 0.896

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	24	ILE	0	-0.019	0.002	3.744	1.955	3.443	-0.015	-0.601	-0.872	-0.001
292	A	313	SER	0	-0.114	-0.089	2.892	-4.065	-3.102	0.425	-0.463	-0.925	0.003
293	A	314	LEU	0	-0.011	-0.005	4.562	1.363	1.620	-0.001	-0.015	-0.241	0.000
4	A	25	ILE	0	0.059	0.025	6.719	1.746	1.746	0.000	0.000	0.000	0.000
5	A	26	PRO	0	-0.026	0.002	10.463	0.413	0.413	0.000	0.000	0.000	0.000
6	A	27	LYS	1	0.886	0.928	10.468	26.158	26.158	0.000	0.000	0.000	0.000
7	A	28	LYS	1	0.894	0.953	13.723	14.331	14.331	0.000	0.000	0.000	0.000
8	A	29	GLU	-1	-0.851	-0.920	12.261	-22.033	-22.033	0.000	0.000	0.000	0.000
9	A	30	ILE	0	-0.076	-0.025	15.832	0.530	0.530	0.000	0.000	0.000	0.000
10	A	31	HIS	0	0.018	0.018	16.601	1.143	1.143	0.000	0.000	0.000	0.000
11	A	32	THR	0	-0.052	-0.044	21.513	0.847	0.847	0.000	0.000	0.000	0.000
12	A	33	VAL	0	0.054	0.015	23.212	-0.329	-0.329	0.000	0.000	0.000	0.000
13	A	34	PRO	0	0.032	-0.001	23.666	-0.173	-0.173	0.000	0.000	0.000	0.000
14	A	35	ASP	-1	-0.766	-0.837	19.031	-14.994	-14.994	0.000	0.000	0.000	0.000
15	A	36	MET	0	-0.014	0.007	19.281	-0.811	-0.811	0.000	0.000	0.000	0.000
16	A	37	GLY	0	-0.023	-0.005	20.999	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	38	LYS	1	0.854	0.919	15.376	16.434	16.434	0.000	0.000	0.000	0.000
18	A	39	TRP	0	0.041	0.004	15.128	-0.772	-0.772	0.000	0.000	0.000	0.000
19	A	40	LYS	1	0.841	0.921	16.751	11.378	11.378	0.000	0.000	0.000	0.000
20	A	41	ARG	1	0.921	0.968	17.445	13.458	13.458	0.000	0.000	0.000	0.000
21	A	42	SER	0	-0.022	-0.005	12.504	-0.628	-0.628	0.000	0.000	0.000	0.000
22	A	43	GLN	0	0.016	-0.004	8.395	1.116	1.116	0.000	0.000	0.000	0.000
23	A	44	ALA	0	0.027	0.019	11.085	0.566	0.566	0.000	0.000	0.000	0.000
24	A	45	TYR	0	0.033	0.010	12.144	1.077	1.077	0.000	0.000	0.000	0.000
25	A	46	ALA	0	-0.019	-0.007	14.311	0.846	0.846	0.000	0.000	0.000	0.000
26	A	47	ASP	-1	-0.808	-0.889	10.724	-23.148	-23.148	0.000	0.000	0.000	0.000
27	A	48	TYR	0	0.010	-0.004	14.272	0.745	0.745	0.000	0.000	0.000	0.000
28	A	49	ILE	0	-0.032	-0.024	16.608	0.909	0.909	0.000	0.000	0.000	0.000
29	A	50	GLY	0	0.035	0.022	18.159	0.731	0.731	0.000	0.000	0.000	0.000
30	A	51	PHE	0	0.020	0.011	17.141	0.558	0.558	0.000	0.000	0.000	0.000
31	A	52	ILE	0	0.015	0.003	19.111	0.713	0.713	0.000	0.000	0.000	0.000
32	A	53	LEU	0	-0.029	-0.020	22.128	0.732	0.732	0.000	0.000	0.000	0.000
33	A	54	THR	0	-0.010	-0.015	21.110	0.535	0.535	0.000	0.000	0.000	0.000
34	A	55	LEU	0	-0.018	-0.005	21.670	0.444	0.444	0.000	0.000	0.000	0.000
35	A	56	ASN	0	-0.003	-0.011	24.668	0.621	0.621	0.000	0.000	0.000	0.000
36	A	57	GLU	-1	-0.826	-0.877	26.873	-9.543	-9.543	0.000	0.000	0.000	0.000
37	A	58	GLY	0	0.068	0.038	27.043	0.350	0.350	0.000	0.000	0.000	0.000
38	A	59	VAL	0	-0.048	-0.032	28.192	0.356	0.356	0.000	0.000	0.000	0.000
39	A	60	LYS	1	0.834	0.912	30.663	9.928	9.928	0.000	0.000	0.000	0.000
40	A	61	GLY	0	0.012	0.012	33.221	0.042	0.042	0.000	0.000	0.000	0.000
41	A	62	LYS	1	0.761	0.894	31.867	9.827	9.827	0.000	0.000	0.000	0.000
42	A	63	LYS	1	0.901	0.948	35.648	7.471	7.471	0.000	0.000	0.000	0.000
43	A	64	LEU	0	-0.032	-0.028	32.681	-0.225	-0.225	0.000	0.000	0.000	0.000
44	A	65	THR	0	-0.032	-0.037	34.354	-0.208	-0.208	0.000	0.000	0.000	0.000
45	A	66	PHE	0	-0.017	-0.001	32.360	0.119	0.119	0.000	0.000	0.000	0.000
46	A	67	GLU	-1	-0.898	-0.941	34.008	-8.613	-8.613	0.000	0.000	0.000	0.000
47	A	68	TYR	0	-0.062	-0.035	28.968	-0.269	-0.269	0.000	0.000	0.000	0.000
48	A	69	ARG	1	0.925	0.962	27.252	9.905	9.905	0.000	0.000	0.000	0.000
49	A	70	VAL	0	0.029	-0.008	26.522	-0.230	-0.230	0.000	0.000	0.000	0.000
50	A	71	SER	0	0.051	0.044	20.858	0.201	0.201	0.000	0.000	0.000	0.000
51	A	72	GLU	-1	-0.805	-0.904	22.120	-13.371	-13.371	0.000	0.000	0.000	0.000
52	A	73	ALA	0	0.018	0.009	18.540	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	74	ILE	0	-0.026	-0.019	20.365	-0.103	-0.103	0.000	0.000	0.000	0.000
54	A	75	GLU	-1	-0.928	-0.964	23.044	-10.900	-10.900	0.000	0.000	0.000	0.000
55	A	76	LYS	1	0.870	0.935	20.822	14.148	14.148	0.000	0.000	0.000	0.000
56	A	77	LEU	0	0.014	0.010	18.565	0.027	0.027	0.000	0.000	0.000	0.000
57	A	78	VAL	0	-0.009	-0.003	22.259	0.286	0.286	0.000	0.000	0.000	0.000
58	A	79	ALA	0	-0.006	-0.001	24.914	0.355	0.355	0.000	0.000	0.000	0.000
59	A	80	LEU	0	0.000	0.015	19.701	0.286	0.286	0.000	0.000	0.000	0.000
60	A	81	LEU	0	-0.005	-0.009	23.931	0.272	0.272	0.000	0.000	0.000	0.000
61	A	82	ASN	0	0.046	0.010	26.168	0.433	0.433	0.000	0.000	0.000	0.000
62	A	83	THR	0	-0.056	-0.013	25.964	0.453	0.453	0.000	0.000	0.000	0.000
63	A	84	LEU	0	0.007	0.004	23.964	0.221	0.221	0.000	0.000	0.000	0.000
64	A	85	ASP	-1	-0.821	-0.914	27.882	-9.153	-9.153	0.000	0.000	0.000	0.000
65	A	86	ARG	1	0.917	0.943	29.432	10.345	10.345	0.000	0.000	0.000	0.000
66	A	87	TRP	0	0.011	-0.008	24.659	0.080	0.080	0.000	0.000	0.000	0.000
67	A	88	ILE	0	-0.029	-0.004	31.461	0.126	0.126	0.000	0.000	0.000	0.000
68	A	89	ASP	-1	-0.865	-0.916	33.961	-8.456	-8.456	0.000	0.000	0.000	0.000
69	A	90	GLU	-1	-0.879	-0.929	33.148	-9.284	-9.284	0.000	0.000	0.000	0.000
70	A	91	THR	0	-0.087	-0.032	33.420	0.039	0.039	0.000	0.000	0.000	0.000
71	A	92	PRO	0	0.049	0.042	35.951	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	93	PRO	0	-0.028	-0.032	39.218	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	94	VAL	0	-0.011	0.013	40.274	0.173	0.173	0.000	0.000	0.000	0.000
74	A	95	ASP	-1	-0.882	-0.936	42.496	-6.792	-6.792	0.000	0.000	0.000	0.000
75	A	96	GLN	0	-0.061	-0.051	40.855	-0.246	-0.246	0.000	0.000	0.000	0.000
76	A	97	PRO	0	0.032	0.009	45.425	0.042	0.042	0.000	0.000	0.000	0.000
77	A	98	SER	0	-0.034	-0.007	41.766	0.106	0.106	0.000	0.000	0.000	0.000
78	A	99	ARG	1	0.926	0.949	44.332	6.837	6.837	0.000	0.000	0.000	0.000
79	A	100	PHE	0	0.037	0.039	40.313	0.035	0.035	0.000	0.000	0.000	0.000
80	A	101	GLY	0	0.068	0.043	37.440	0.053	0.053	0.000	0.000	0.000	0.000
81	A	102	ASN	0	-0.062	-0.050	38.173	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	103	LYS	1	0.963	0.962	36.487	7.674	7.674	0.000	0.000	0.000	0.000
83	A	104	ALA	0	0.004	0.022	35.622	-0.210	-0.210	0.000	0.000	0.000	0.000
84	A	105	TYR	0	0.039	-0.008	28.306	-0.215	-0.215	0.000	0.000	0.000	0.000
85	A	106	ARG	1	0.838	0.905	31.035	9.089	9.089	0.000	0.000	0.000	0.000
86	A	107	THR	0	-0.018	0.000	30.519	-0.315	-0.315	0.000	0.000	0.000	0.000
87	A	108	TRP	0	-0.003	-0.006	26.831	-0.395	-0.395	0.000	0.000	0.000	0.000
88	A	109	TYR	0	-0.027	-0.037	22.731	-0.295	-0.295	0.000	0.000	0.000	0.000
89	A	110	ALA	0	0.011	0.000	25.876	-0.524	-0.524	0.000	0.000	0.000	0.000
90	A	111	LYS	1	0.835	0.918	26.045	11.144	11.144	0.000	0.000	0.000	0.000
91	A	112	LEU	0	0.005	-0.006	21.505	-0.359	-0.359	0.000	0.000	0.000	0.000
92	A	113	ASP	-1	-0.908	-0.968	21.329	-15.516	-15.516	0.000	0.000	0.000	0.000
93	A	114	GLU	-1	-0.919	-0.956	20.666	-14.239	-14.239	0.000	0.000	0.000	0.000
94	A	115	GLU	-1	-0.818	-0.882	20.865	-13.422	-13.422	0.000	0.000	0.000	0.000
95	A	116	ALA	0	-0.030	-0.008	18.219	-0.396	-0.396	0.000	0.000	0.000	0.000
96	A	117	GLU	-1	-0.915	-0.972	14.116	-21.888	-21.888	0.000	0.000	0.000	0.000
97	A	118	ASN	0	-0.013	-0.018	16.300	-1.001	-1.001	0.000	0.000	0.000	0.000
98	A	119	LEU	0	-0.013	-0.005	18.927	0.197	0.197	0.000	0.000	0.000	0.000
99	A	120	VAL	0	0.015	0.012	13.534	0.117	0.117	0.000	0.000	0.000	0.000
100	A	121	ALA	0	-0.006	-0.002	15.067	-0.647	-0.647	0.000	0.000	0.000	0.000
101	A	122	THR	0	-0.077	-0.042	16.011	0.591	0.591	0.000	0.000	0.000	0.000
102	A	123	VAL	0	-0.063	-0.036	16.514	0.584	0.584	0.000	0.000	0.000	0.000
103	A	124	VAL	0	-0.025	-0.014	10.601	-0.247	-0.247	0.000	0.000	0.000	0.000
104	A	125	PRO	0	0.023	0.023	12.712	0.528	0.528	0.000	0.000	0.000	0.000
105	A	126	THR	0	0.060	0.005	12.540	-1.645	-1.645	0.000	0.000	0.000	0.000
106	A	127	HIS	0	0.007	0.005	11.316	-0.521	-0.521	0.000	0.000	0.000	0.000
107	A	128	LEU	0	-0.023	-0.012	7.811	-2.920	-2.920	0.000	0.000	0.000	0.000
108	A	129	ALA	0	0.044	0.025	8.682	-1.854	-1.854	0.000	0.000	0.000	0.000
109	A	130	ALA	0	-0.008	-0.011	5.719	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	131	ALA	0	-0.004	-0.002	6.223	-3.948	-3.948	0.000	0.000	0.000	0.000
111	A	132	VAL	0	-0.008	0.008	7.053	1.687	1.687	0.000	0.000	0.000	0.000
112	A	133	PRO	0	0.064	0.028	8.856	1.003	1.003	0.000	0.000	0.000	0.000
113	A	134	GLU	-1	-0.758	-0.842	6.209	-46.864	-46.864	0.000	0.000	0.000	0.000
114	A	135	VAL	0	-0.001	-0.017	9.504	2.216	2.216	0.000	0.000	0.000	0.000
115	A	136	ALA	0	0.038	0.014	11.704	1.897	1.897	0.000	0.000	0.000	0.000
116	A	137	VAL	0	-0.007	0.002	13.355	1.620	1.620	0.000	0.000	0.000	0.000
117	A	138	TYR	0	-0.041	-0.043	11.251	0.667	0.667	0.000	0.000	0.000	0.000
118	A	139	LEU	0	0.017	0.018	16.231	1.183	1.183	0.000	0.000	0.000	0.000
119	A	140	LYS	1	0.867	0.967	17.251	18.032	18.032	0.000	0.000	0.000	0.000
120	A	141	GLU	-1	-0.871	-0.907	18.618	-15.138	-15.138	0.000	0.000	0.000	0.000
121	A	142	SER	0	-0.074	-0.051	20.556	0.840	0.840	0.000	0.000	0.000	0.000
122	A	143	VAL	0	0.051	0.025	22.398	0.553	0.553	0.000	0.000	0.000	0.000
123	A	144	GLY	0	0.039	0.036	25.712	0.572	0.572	0.000	0.000	0.000	0.000
124	A	145	ASN	0	-0.019	0.001	26.481	-0.218	-0.218	0.000	0.000	0.000	0.000
125	A	146	SER	0	0.078	0.026	27.885	0.469	0.469	0.000	0.000	0.000	0.000
126	A	147	THR	0	-0.023	-0.009	29.284	0.323	0.323	0.000	0.000	0.000	0.000
127	A	148	ARG	1	0.775	0.877	31.686	9.280	9.280	0.000	0.000	0.000	0.000
128	A	149	ILE	0	-0.047	0.002	32.545	0.294	0.294	0.000	0.000	0.000	0.000
129	A	150	ASP	-1	-0.861	-0.937	30.697	-10.199	-10.199	0.000	0.000	0.000	0.000
130	A	151	TYR	0	0.049	-0.010	27.011	-0.288	-0.288	0.000	0.000	0.000	0.000
131	A	152	GLY	0	0.033	0.016	28.749	0.428	0.428	0.000	0.000	0.000	0.000
132	A	153	THR	0	-0.004	-0.018	26.813	-0.584	-0.584	0.000	0.000	0.000	0.000
133	A	154	GLY	0	-0.015	-0.007	23.567	-0.442	-0.442	0.000	0.000	0.000	0.000
134	A	155	HIS	0	0.018	0.032	22.536	-0.452	-0.452	0.000	0.000	0.000	0.000
135	A	156	GLU	-1	-0.731	-0.844	23.336	-11.738	-11.738	0.000	0.000	0.000	0.000
136	A	157	ALA	0	-0.001	-0.013	20.946	-0.403	-0.403	0.000	0.000	0.000	0.000
137	A	158	ALA	0	0.002	0.012	18.806	-0.860	-0.860	0.000	0.000	0.000	0.000
138	A	159	PHE	0	0.071	0.018	18.600	-0.921	-0.921	0.000	0.000	0.000	0.000
139	A	160	ALA	0	-0.006	0.002	19.459	-0.471	-0.471	0.000	0.000	0.000	0.000
140	A	161	ALA	0	-0.009	-0.006	15.264	-0.640	-0.640	0.000	0.000	0.000	0.000
141	A	162	PHE	0	0.033	0.018	14.730	-1.483	-1.483	0.000	0.000	0.000	0.000
142	A	163	LEU	0	0.000	0.002	14.968	-0.899	-0.899	0.000	0.000	0.000	0.000
143	A	164	CYS	0	-0.032	0.008	14.702	-0.716	-0.716	0.000	0.000	0.000	0.000
144	A	165	CYS	0	-0.025	-0.022	10.777	-1.603	-1.603	0.000	0.000	0.000	0.000
145	A	166	LEU	0	0.026	0.008	11.056	-1.605	-1.605	0.000	0.000	0.000	0.000
146	A	167	CYS	0	-0.067	-0.023	13.467	0.520	0.520	0.000	0.000	0.000	0.000
147	A	168	LYS	1	0.803	0.892	8.544	27.401	27.401	0.000	0.000	0.000	0.000
148	A	169	ILE	0	-0.058	-0.020	7.201	-2.130	-2.130	0.000	0.000	0.000	0.000
149	A	170	GLY	0	-0.047	-0.021	9.727	0.576	0.576	0.000	0.000	0.000	0.000
150	A	171	VAL	0	-0.026	-0.010	12.430	1.201	1.201	0.000	0.000	0.000	0.000
151	A	172	LEU	0	-0.021	-0.005	14.875	1.389	1.389	0.000	0.000	0.000	0.000
152	A	173	ARG	1	0.933	0.951	15.243	16.705	16.705	0.000	0.000	0.000	0.000
153	A	174	VAL	0	0.021	0.007	18.940	0.311	0.311	0.000	0.000	0.000	0.000
154	A	175	ASP	-1	-0.869	-0.945	21.412	-12.695	-12.695	0.000	0.000	0.000	0.000
155	A	176	ASP	-1	-0.815	-0.908	20.855	-13.695	-13.695	0.000	0.000	0.000	0.000
156	A	177	GLN	0	-0.070	-0.037	22.885	0.526	0.526	0.000	0.000	0.000	0.000
157	A	178	ILE	0	0.020	0.007	23.762	0.084	0.084	0.000	0.000	0.000	0.000
158	A	179	ALA	0	0.029	0.030	25.354	0.246	0.246	0.000	0.000	0.000	0.000
159	A	180	ILE	0	0.004	-0.002	19.717	0.029	0.029	0.000	0.000	0.000	0.000
160	A	181	VAL	0	-0.002	0.008	23.759	0.011	0.011	0.000	0.000	0.000	0.000
161	A	182	PHE	0	-0.001	-0.027	26.689	0.143	0.143	0.000	0.000	0.000	0.000
162	A	183	LYS	1	0.906	0.977	27.387	10.651	10.651	0.000	0.000	0.000	0.000
163	A	184	VAL	0	0.004	0.000	22.120	0.102	0.102	0.000	0.000	0.000	0.000
164	A	185	PHE	0	0.021	0.001	24.189	0.151	0.151	0.000	0.000	0.000	0.000
165	A	186	ASN	0	0.021	-0.001	26.243	0.276	0.276	0.000	0.000	0.000	0.000
166	A	187	ARG	1	0.838	0.914	28.065	10.149	10.149	0.000	0.000	0.000	0.000
167	A	188	TYR	0	0.020	-0.003	24.633	0.289	0.289	0.000	0.000	0.000	0.000
168	A	189	LEU	0	-0.006	-0.005	27.505	0.233	0.233	0.000	0.000	0.000	0.000
169	A	190	GLU	-1	-0.937	-0.960	30.514	-8.970	-8.970	0.000	0.000	0.000	0.000
170	A	191	VAL	0	0.003	0.011	28.749	0.267	0.267	0.000	0.000	0.000	0.000
171	A	192	MET	0	-0.028	0.004	26.935	0.032	0.032	0.000	0.000	0.000	0.000
172	A	193	ARG	1	0.949	0.956	30.857	9.491	9.491	0.000	0.000	0.000	0.000
173	A	194	LYS	1	0.785	0.897	33.631	9.277	9.277	0.000	0.000	0.000	0.000
174	A	195	LEU	0	0.006	0.008	28.976	0.258	0.258	0.000	0.000	0.000	0.000
175	A	196	GLN	0	-0.024	-0.021	31.858	0.447	0.447	0.000	0.000	0.000	0.000
176	A	197	LYS	1	0.912	0.962	35.602	8.237	8.237	0.000	0.000	0.000	0.000
177	A	198	THR	0	-0.046	-0.024	36.615	0.294	0.294	0.000	0.000	0.000	0.000
178	A	199	TYR	0	-0.048	-0.062	33.014	0.128	0.128	0.000	0.000	0.000	0.000
179	A	200	ARG	1	0.879	0.942	37.410	7.651	7.651	0.000	0.000	0.000	0.000
180	A	201	MET	0	-0.015	0.017	30.759	0.011	0.011	0.000	0.000	0.000	0.000
181	A	202	GLU	-1	-0.807	-0.890	36.133	-8.328	-8.328	0.000	0.000	0.000	0.000
182	A	203	PRO	0	0.028	0.009	34.643	-0.324	-0.324	0.000	0.000	0.000	0.000
183	A	204	ALA	0	-0.023	0.002	30.185	0.062	0.062	0.000	0.000	0.000	0.000
184	A	205	GLY	0	-0.039	-0.022	32.244	0.038	0.038	0.000	0.000	0.000	0.000
185	A	206	SER	0	0.015	-0.006	33.217	0.179	0.179	0.000	0.000	0.000	0.000
186	A	207	GLN	0	-0.004	0.013	30.431	-0.176	-0.176	0.000	0.000	0.000	0.000
187	A	208	GLY	0	0.048	0.019	34.360	0.090	0.090	0.000	0.000	0.000	0.000
188	A	209	VAL	0	-0.054	-0.002	37.606	0.244	0.244	0.000	0.000	0.000	0.000
189	A	210	TRP	0	-0.040	-0.034	30.412	0.032	0.032	0.000	0.000	0.000	0.000
190	A	211	GLY	0	0.009	0.016	34.244	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	212	LEU	0	-0.051	-0.040	32.984	0.231	0.231	0.000	0.000	0.000	0.000
192	A	213	ASP	-1	-0.774	-0.904	34.500	-8.731	-8.731	0.000	0.000	0.000	0.000
193	A	214	ASP	-1	-0.838	-0.893	34.417	-8.465	-8.465	0.000	0.000	0.000	0.000
194	A	215	PHE	0	-0.051	-0.031	32.501	-0.225	-0.225	0.000	0.000	0.000	0.000
195	A	216	GLN	0	-0.030	-0.042	29.235	-0.274	-0.274	0.000	0.000	0.000	0.000
196	A	217	PHE	0	0.008	-0.034	28.376	0.188	0.188	0.000	0.000	0.000	0.000
197	A	218	LEU	0	-0.007	-0.008	23.411	0.229	0.229	0.000	0.000	0.000	0.000
198	A	219	PRO	0	-0.004	-0.007	27.996	0.080	0.080	0.000	0.000	0.000	0.000
199	A	220	PHE	0	0.034	0.017	31.019	0.255	0.255	0.000	0.000	0.000	0.000
200	A	221	ILE	0	-0.040	0.002	27.027	0.228	0.228	0.000	0.000	0.000	0.000
201	A	222	TRP	0	0.022	-0.012	23.269	0.217	0.217	0.000	0.000	0.000	0.000
202	A	223	GLY	0	0.029	0.013	30.334	0.172	0.172	0.000	0.000	0.000	0.000
203	A	224	SER	0	-0.008	-0.026	33.640	0.261	0.261	0.000	0.000	0.000	0.000
204	A	225	SER	0	-0.031	-0.040	31.125	0.340	0.340	0.000	0.000	0.000	0.000
205	A	226	GLN	0	-0.050	-0.038	33.439	0.084	0.084	0.000	0.000	0.000	0.000
206	A	227	LEU	0	-0.036	-0.009	35.332	0.205	0.205	0.000	0.000	0.000	0.000
207	A	228	ILE	0	-0.070	-0.035	34.216	0.223	0.223	0.000	0.000	0.000	0.000
208	A	229	ASP	-1	-0.944	-0.972	38.216	-7.836	-7.836	0.000	0.000	0.000	0.000
209	A	230	HIS	0	0.018	0.029	41.391	0.201	0.201	0.000	0.000	0.000	0.000
210	A	231	PRO	0	-0.023	-0.014	43.000	0.105	0.105	0.000	0.000	0.000	0.000
211	A	232	TYR	0	-0.028	-0.016	46.217	0.207	0.207	0.000	0.000	0.000	0.000
212	A	233	LEU	0	-0.010	0.005	43.275	0.060	0.060	0.000	0.000	0.000	0.000
213	A	234	GLU	-1	-0.765	-0.859	43.982	-6.679	-6.679	0.000	0.000	0.000	0.000
214	A	235	PRO	0	-0.040	-0.026	41.182	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	236	ARG	1	0.864	0.909	43.190	6.360	6.360	0.000	0.000	0.000	0.000
216	A	237	HIS	0	0.008	0.007	45.861	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	238	PHE	0	-0.043	-0.020	40.582	-0.040	-0.040	0.000	0.000	0.000	0.000
218	A	239	VAL	0	0.007	-0.001	43.734	-0.080	-0.080	0.000	0.000	0.000	0.000
219	A	240	ASP	-1	-0.882	-0.929	46.376	-6.209	-6.209	0.000	0.000	0.000	0.000
220	A	241	GLU	-1	-0.866	-0.953	47.784	-6.568	-6.568	0.000	0.000	0.000	0.000
221	A	242	LYS	1	0.931	0.979	48.648	5.864	5.864	0.000	0.000	0.000	0.000
222	A	243	ALA	0	0.026	0.023	46.668	-0.088	-0.088	0.000	0.000	0.000	0.000
223	A	244	VAL	0	0.006	0.006	43.177	-0.161	-0.161	0.000	0.000	0.000	0.000
224	A	245	ASN	0	-0.025	-0.033	44.263	-0.209	-0.209	0.000	0.000	0.000	0.000
225	A	246	GLU	-1	-0.986	-0.990	46.197	-6.381	-6.381	0.000	0.000	0.000	0.000
226	A	247	ASN	0	-0.048	-0.031	43.293	-0.080	-0.080	0.000	0.000	0.000	0.000
227	A	248	HIS	1	0.820	0.899	40.254	7.403	7.403	0.000	0.000	0.000	0.000
228	A	249	LYS	1	0.866	0.935	37.013	8.223	8.223	0.000	0.000	0.000	0.000
229	A	250	ASP	-1	-0.746	-0.845	38.167	-7.971	-7.971	0.000	0.000	0.000	0.000
230	A	251	TYR	0	0.005	-0.003	36.876	-0.142	-0.142	0.000	0.000	0.000	0.000
231	A	252	MET	0	0.041	0.036	29.345	0.019	0.019	0.000	0.000	0.000	0.000
232	A	253	PHE	0	0.007	0.014	34.869	-0.055	-0.055	0.000	0.000	0.000	0.000
233	A	254	LEU	0	0.019	0.011	36.688	0.069	0.069	0.000	0.000	0.000	0.000
234	A	255	GLU	-1	-0.789	-0.872	36.126	-8.125	-8.125	0.000	0.000	0.000	0.000
235	A	256	CYS	0	-0.089	-0.016	34.642	-0.131	-0.131	0.000	0.000	0.000	0.000
236	A	257	ILE	0	-0.013	0.000	37.309	0.053	0.053	0.000	0.000	0.000	0.000
237	A	258	LEU	0	0.047	0.026	40.920	0.117	0.117	0.000	0.000	0.000	0.000
238	A	259	PHE	0	-0.011	-0.011	36.516	0.127	0.127	0.000	0.000	0.000	0.000
239	A	260	ILE	0	0.010	0.002	38.718	0.100	0.100	0.000	0.000	0.000	0.000
240	A	261	THR	0	-0.028	-0.027	41.990	0.114	0.114	0.000	0.000	0.000	0.000
241	A	262	GLU	-1	-0.944	-0.972	42.721	-7.364	-7.364	0.000	0.000	0.000	0.000
242	A	263	MET	0	-0.064	-0.021	40.504	0.009	0.009	0.000	0.000	0.000	0.000
243	A	264	LYS	1	0.815	0.914	40.478	7.883	7.883	0.000	0.000	0.000	0.000
244	A	265	THR	0	-0.001	-0.017	45.915	0.154	0.154	0.000	0.000	0.000	0.000
245	A	266	GLY	0	0.015	0.021	49.574	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	267	PRO	0	0.013	-0.003	49.743	-0.107	-0.107	0.000	0.000	0.000	0.000
247	A	268	PHE	0	0.057	0.024	44.257	-0.062	-0.062	0.000	0.000	0.000	0.000
248	A	269	ALA	0	-0.020	-0.005	45.620	-0.134	-0.134	0.000	0.000	0.000	0.000
249	A	270	GLU	-1	-0.919	-0.953	47.247	-6.333	-6.333	0.000	0.000	0.000	0.000
250	A	271	HIS	0	-0.006	0.017	45.051	-0.267	-0.267	0.000	0.000	0.000	0.000
251	A	272	SER	0	-0.004	-0.026	41.505	-0.278	-0.278	0.000	0.000	0.000	0.000
252	A	273	ASN	0	-0.014	-0.005	42.497	-0.109	-0.109	0.000	0.000	0.000	0.000
253	A	274	GLN	0	-0.006	0.002	37.797	0.213	0.213	0.000	0.000	0.000	0.000
254	A	275	LEU	0	0.028	0.009	37.316	0.041	0.041	0.000	0.000	0.000	0.000
255	A	276	TRP	0	0.011	0.011	40.555	0.088	0.088	0.000	0.000	0.000	0.000
256	A	277	ASN	0	-0.015	-0.004	42.540	0.224	0.224	0.000	0.000	0.000	0.000
257	A	278	ILE	0	-0.038	-0.030	37.034	0.014	0.014	0.000	0.000	0.000	0.000
258	A	279	SER	0	-0.053	-0.028	41.253	0.028	0.028	0.000	0.000	0.000	0.000
259	A	280	ALA	0	0.018	0.005	43.808	0.109	0.109	0.000	0.000	0.000	0.000
260	A	281	VAL	0	-0.056	-0.018	40.094	0.068	0.068	0.000	0.000	0.000	0.000
261	A	282	PRO	0	0.004	-0.014	43.370	-0.045	-0.045	0.000	0.000	0.000	0.000
262	A	283	SER	0	0.028	0.008	41.667	-0.025	-0.025	0.000	0.000	0.000	0.000
263	A	284	TRP	0	0.095	0.028	38.105	-0.243	-0.243	0.000	0.000	0.000	0.000
264	A	285	SER	0	0.018	0.027	36.809	-0.309	-0.309	0.000	0.000	0.000	0.000
265	A	286	LYS	1	0.874	0.925	36.293	7.735	7.735	0.000	0.000	0.000	0.000
266	A	287	VAL	0	0.037	0.034	36.032	-0.131	-0.131	0.000	0.000	0.000	0.000
267	A	288	ASN	0	0.005	0.015	30.998	-0.304	-0.304	0.000	0.000	0.000	0.000
268	A	289	GLN	0	0.031	0.005	32.145	-0.046	-0.046	0.000	0.000	0.000	0.000
269	A	290	GLY	0	-0.018	-0.001	32.602	-0.173	-0.173	0.000	0.000	0.000	0.000
270	A	291	LEU	0	0.025	0.006	31.861	-0.165	-0.165	0.000	0.000	0.000	0.000
271	A	292	ILE	0	0.006	0.011	26.962	-0.367	-0.367	0.000	0.000	0.000	0.000
272	A	293	ARG	1	0.898	0.950	28.044	8.784	8.784	0.000	0.000	0.000	0.000
273	A	294	MET	0	-0.016	0.002	29.722	-0.159	-0.159	0.000	0.000	0.000	0.000
274	A	295	TYR	0	0.103	0.052	23.298	-0.339	-0.339	0.000	0.000	0.000	0.000
275	A	296	LYS	1	0.923	0.970	23.969	11.328	11.328	0.000	0.000	0.000	0.000
276	A	297	ALA	0	0.034	0.013	26.409	-0.148	-0.148	0.000	0.000	0.000	0.000
277	A	298	GLU	-1	-0.865	-0.946	29.291	-9.191	-9.191	0.000	0.000	0.000	0.000
278	A	299	CYS	0	0.000	0.015	24.677	-0.206	-0.206	0.000	0.000	0.000	0.000
279	A	300	LEU	0	0.014	0.002	20.867	-0.192	-0.192	0.000	0.000	0.000	0.000
280	A	301	GLU	-1	-0.852	-0.923	22.493	-11.615	-11.615	0.000	0.000	0.000	0.000
281	A	302	LYS	1	0.854	0.948	25.157	10.107	10.107	0.000	0.000	0.000	0.000
282	A	303	PHE	0	0.042	0.005	23.530	-0.206	-0.206	0.000	0.000	0.000	0.000
283	A	304	PRO	0	0.004	-0.008	25.025	-0.366	-0.366	0.000	0.000	0.000	0.000
284	A	305	VAL	0	-0.014	0.010	24.946	-0.058	-0.058	0.000	0.000	0.000	0.000
285	A	306	ILE	0	-0.002	-0.010	20.037	-0.454	-0.454	0.000	0.000	0.000	0.000
286	A	307	GLN	0	-0.003	-0.008	20.417	-0.417	-0.417	0.000	0.000	0.000	0.000
287	A	308	HIS	0	-0.020	-0.011	20.493	-0.956	-0.956	0.000	0.000	0.000	0.000
288	A	309	PHE	0	0.036	0.023	13.911	-0.442	-0.442	0.000	0.000	0.000	0.000
289	A	310	LYS	1	0.823	0.904	14.315	17.932	17.932	0.000	0.000	0.000	0.000
290	A	311	PHE	0	-0.010	-0.005	10.497	0.011	0.011	0.000	0.000	0.000	0.000
291	A	312	GLY	0	0.037	0.020	8.119	0.208	0.208	0.000	0.000	0.000	0.000
294	A	315	LEU	0	0.009	0.003	7.145	3.256	3.256	0.000	0.000	0.000	0.000
295	A	316	PRO	0	0.029	0.032	5.824	1.340	1.340	0.000	0.000	0.000	0.000
296	A	317	ILE	0	0.016	-0.013	7.958	2.251	2.251	0.000	0.000	0.000	0.000
297	A	318	HIS	0	-0.050	-0.023	6.489	-0.942	-0.942	0.000	0.000	0.000	0.000
298	A	319	PRO	0	0.004	-0.012	10.511	0.181	0.181	0.000	0.000	0.000	0.000
299	A	320	VAL	0	-0.007	0.008	11.515	-1.435	-1.435	0.000	0.000	0.000	0.000
300	A	321	THR	0	-0.079	-0.035	10.200	0.056	0.056	0.000	0.000	0.000	0.000
301	A	322	SER	-1	-0.917	-0.947	12.590	-18.366	-18.366	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:ASN)