FMO DATABASE

FMODB ID: LVR59

Calculation Name: 3C0H-A-Xray547

Preferred Name: Peripheral plasma membrane protein CASK

Target Type: SINGLE PROTEIN

Ligand Name: adenosine monophosphate

Ligand 3-letter code: AMP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3C0H

Chain ID: A

ChEMBL ID: CHEMBL1908381

UniProt ID: O14936

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	300
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4515538.288974
FMO2-HF: Nuclear repulsion	4394474.97528
FMO2-HF: Total energy	-121063.313694
FMO2-MP2: Total energy	-121411.086465

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:5:ASP)

Summations of interaction energy for fragment #1(A:5:ASP)

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.
-54.357	-47.299	7.519	-7.224	-7.353	-0.074

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.106 / q_NPA : -0.051

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	7	LEU	0	0.007	0.002	1.899	4.803	8.295	2.659	-2.368	-3.783	0.002
4	A	8	PHE	0	0.049	0.017	4.355	-0.800	-0.689	-0.001	-0.017	-0.093	0.000
6	A	10	ASP	-1	-0.835	-0.909	1.945	-57.555	-54.100	4.861	-4.839	-3.477	-0.076
5	A	9	GLU	-1	-0.901	-0.968	7.158	-3.810	-3.810	0.000	0.000	0.000	0.000
7	A	11	VAL	0	-0.028	-0.005	5.684	1.732	1.732	0.000	0.000	0.000	0.000
8	A	12	TYR	0	-0.099	-0.076	8.760	1.292	1.292	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.928	-0.963	10.768	-3.071	-3.071	0.000	0.000	0.000	0.000
10	A	14	LEU	0	-0.028	-0.020	12.554	0.524	0.524	0.000	0.000	0.000	0.000
11	A	15	CYS	0	-0.029	0.004	15.102	0.102	0.102	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.773	-0.851	18.905	-0.934	-0.934	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.048	-0.038	21.173	0.012	0.012	0.000	0.000	0.000	0.000
14	A	18	ILE	0	-0.011	0.005	22.715	0.035	0.035	0.000	0.000	0.000	0.000
15	A	19	GLY	0	-0.004	-0.015	24.324	0.059	0.059	0.000	0.000	0.000	0.000
16	A	20	LYS	1	0.923	0.965	23.644	0.210	0.210	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.036	0.025	24.794	0.009	0.009	0.000	0.000	0.000	0.000
18	A	22	PRO	0	-0.045	-0.024	25.451	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	23	PHE	0	0.013	-0.004	22.600	0.015	0.015	0.000	0.000	0.000	0.000
20	A	24	SER	0	0.030	0.021	20.424	0.088	0.088	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.045	-0.018	19.342	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	26	VAL	0	0.018	0.015	19.719	0.004	0.004	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.880	0.933	16.661	1.295	1.295	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.852	0.903	19.207	1.055	1.055	0.000	0.000	0.000	0.000
25	A	29	CYS	0	-0.074	-0.024	14.923	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	30	ILE	0	0.058	0.030	15.851	0.265	0.265	0.000	0.000	0.000	0.000
27	A	31	ASN	0	0.026	0.025	13.528	-0.435	-0.435	0.000	0.000	0.000	0.000
28	A	32	ARG	1	0.875	0.921	9.395	5.614	5.614	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.966	-0.955	13.796	-2.325	-2.325	0.000	0.000	0.000	0.000
30	A	34	THR	0	0.003	-0.018	15.459	0.243	0.243	0.000	0.000	0.000	0.000
31	A	35	GLY	0	0.013	0.018	17.605	0.210	0.210	0.000	0.000	0.000	0.000
32	A	36	GLN	0	-0.051	-0.019	19.113	0.121	0.121	0.000	0.000	0.000	0.000
33	A	37	GLN	0	0.011	0.009	18.547	-0.135	-0.135	0.000	0.000	0.000	0.000
34	A	38	PHE	0	0.009	-0.015	17.194	0.131	0.131	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.004	-0.009	19.472	-0.040	-0.040	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.013	0.015	14.072	0.115	0.115	0.000	0.000	0.000	0.000
37	A	41	LYS	1	0.814	0.890	17.396	-0.228	-0.228	0.000	0.000	0.000	0.000
38	A	42	ILE	0	0.020	0.019	14.324	0.113	0.113	0.000	0.000	0.000	0.000
39	A	43	VAL	0	-0.049	-0.043	16.401	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.810	-0.900	16.349	0.902	0.902	0.000	0.000	0.000	0.000
41	A	45	VAL	0	0.024	0.000	14.871	-0.062	-0.062	0.000	0.000	0.000	0.000
42	A	46	ALA	0	0.039	0.049	17.711	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.930	0.978	19.392	-0.448	-0.448	0.000	0.000	0.000	0.000
44	A	48	PHE	0	-0.016	-0.024	20.740	-0.084	-0.084	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.068	-0.061	20.150	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	50	SER	0	-0.019	-0.010	22.725	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.043	-0.015	25.176	-0.097	-0.097	0.000	0.000	0.000	0.000
48	A	52	PRO	0	-0.003	-0.016	27.582	0.031	0.031	0.000	0.000	0.000	0.000
49	A	53	GLY	0	-0.042	-0.016	30.165	0.004	0.004	0.000	0.000	0.000	0.000
50	A	54	LEU	0	-0.082	-0.024	25.392	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	55	SER	0	0.072	0.035	24.543	0.088	0.088	0.000	0.000	0.000	0.000
52	A	56	THR	0	0.045	0.001	18.277	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.915	-0.965	20.643	1.248	1.248	0.000	0.000	0.000	0.000
54	A	58	ASP	-1	-0.836	-0.901	23.165	0.643	0.643	0.000	0.000	0.000	0.000
55	A	59	LEU	0	0.000	0.007	18.023	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.960	0.987	16.269	-2.019	-2.019	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.829	0.923	20.240	-0.629	-0.629	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.823	-0.897	21.702	0.345	0.345	0.000	0.000	0.000	0.000
59	A	63	ALA	0	0.051	0.020	17.607	-0.095	-0.095	0.000	0.000	0.000	0.000
60	A	64	SER	0	-0.030	-0.028	19.675	-0.098	-0.098	0.000	0.000	0.000	0.000
61	A	65	ILE	0	-0.016	-0.016	21.601	-0.082	-0.082	0.000	0.000	0.000	0.000
62	A	66	CYS	0	-0.050	-0.044	21.641	-0.088	-0.088	0.000	0.000	0.000	0.000
63	A	67	HIS	0	0.005	0.020	19.085	-0.102	-0.102	0.000	0.000	0.000	0.000
64	A	68	MET	0	-0.030	-0.014	21.455	-0.053	-0.053	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.048	-0.020	24.791	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.833	0.923	21.266	-0.065	-0.065	0.000	0.000	0.000	0.000
67	A	71	HIS	0	0.037	0.008	27.557	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	72	PRO	0	0.020	0.006	30.419	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	73	HIS	1	0.804	0.908	32.370	0.091	0.091	0.000	0.000	0.000	0.000
70	A	74	ILE	0	0.001	0.005	27.500	0.018	0.018	0.000	0.000	0.000	0.000
71	A	75	VAL	0	-0.037	-0.018	24.767	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.817	-0.902	22.814	-0.156	-0.156	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.040	-0.018	17.715	-0.082	-0.082	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.047	-0.027	18.478	0.070	0.070	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.773	-0.848	12.621	-1.541	-1.541	0.000	0.000	0.000	0.000
76	A	80	THR	0	-0.071	-0.044	13.243	0.132	0.132	0.000	0.000	0.000	0.000
77	A	81	TYR	0	0.019	-0.004	7.370	0.011	0.011	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.056	-0.033	8.191	-0.844	-0.844	0.000	0.000	0.000	0.000
79	A	83	SER	0	0.014	-0.005	6.212	1.974	1.974	0.000	0.000	0.000	0.000
80	A	84	ASP	-1	-0.844	-0.921	7.943	-0.457	-0.457	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.014	0.020	10.014	-0.614	-0.614	0.000	0.000	0.000	0.000
82	A	86	MET	0	-0.022	-0.003	11.963	-0.344	-0.344	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.031	-0.024	11.742	0.528	0.528	0.000	0.000	0.000	0.000
84	A	88	TYR	0	-0.031	-0.012	9.754	-0.748	-0.748	0.000	0.000	0.000	0.000
85	A	89	MET	0	-0.023	-0.021	13.461	0.109	0.109	0.000	0.000	0.000	0.000
86	A	90	VAL	0	0.028	0.019	13.437	-0.121	-0.121	0.000	0.000	0.000	0.000
87	A	91	PHE	0	0.015	-0.003	16.683	0.138	0.138	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.718	-0.840	20.012	-0.492	-0.492	0.000	0.000	0.000	0.000
89	A	93	PHE	0	-0.025	-0.013	22.028	0.038	0.038	0.000	0.000	0.000	0.000
90	A	94	MET	0	-0.067	-0.004	23.521	0.058	0.058	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.788	-0.890	27.147	-0.604	-0.604	0.000	0.000	0.000	0.000
92	A	96	GLY	0	-0.044	-0.012	28.737	0.009	0.009	0.000	0.000	0.000	0.000
93	A	97	ALA	0	-0.032	-0.024	30.677	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	98	ASP	-1	-0.760	-0.864	32.557	-0.135	-0.135	0.000	0.000	0.000	0.000
95	A	99	LEU	0	0.041	0.008	34.124	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	100	CYS	0	-0.029	-0.014	37.284	0.001	0.001	0.000	0.000	0.000	0.000
97	A	101	PHE	0	-0.008	0.011	35.155	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	102	GLU	-1	-0.819	-0.908	34.990	-0.325	-0.325	0.000	0.000	0.000	0.000
99	A	103	ILE	0	-0.028	-0.003	38.409	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	104	VAL	0	-0.025	-0.009	41.830	0.002	0.002	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.918	0.967	34.866	0.315	0.315	0.000	0.000	0.000	0.000
102	A	106	ARG	1	0.866	0.945	36.917	0.262	0.262	0.000	0.000	0.000	0.000
103	A	107	ALA	0	0.005	0.002	43.064	0.003	0.003	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.841	-0.889	44.352	-0.186	-0.186	0.000	0.000	0.000	0.000
105	A	109	ALA	0	-0.060	-0.025	43.387	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.010	0.016	45.532	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	111	PHE	0	-0.037	-0.020	42.820	0.005	0.005	0.000	0.000	0.000	0.000
108	A	112	VAL	0	-0.024	-0.014	47.435	0.008	0.008	0.000	0.000	0.000	0.000
109	A	113	TYR	0	-0.024	-0.042	44.453	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	114	SER	0	0.057	0.024	48.294	0.009	0.009	0.000	0.000	0.000	0.000
111	A	115	GLU	-1	-0.687	-0.820	48.838	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.010	0.004	49.120	0.003	0.003	0.000	0.000	0.000	0.000
113	A	117	VAL	0	-0.019	0.000	44.383	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.018	0.010	44.622	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	119	SER	0	-0.036	-0.039	44.708	0.004	0.004	0.000	0.000	0.000	0.000
116	A	120	HIS	0	0.003	-0.005	41.129	0.019	0.019	0.000	0.000	0.000	0.000
117	A	121	TYR	0	0.030	0.018	39.587	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	122	MET	0	-0.001	0.004	40.264	0.009	0.009	0.000	0.000	0.000	0.000
119	A	123	ARG	1	0.829	0.899	41.614	0.051	0.051	0.000	0.000	0.000	0.000
120	A	124	GLN	0	0.031	0.004	37.365	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	125	ILE	0	0.019	0.013	36.851	0.006	0.006	0.000	0.000	0.000	0.000
122	A	126	LEU	0	0.032	0.003	37.451	0.021	0.021	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.942	-0.981	38.018	-0.056	-0.056	0.000	0.000	0.000	0.000
124	A	128	ALA	0	0.019	0.019	33.475	0.013	0.013	0.000	0.000	0.000	0.000
125	A	129	LEU	0	0.010	-0.003	34.576	0.026	0.026	0.000	0.000	0.000	0.000
126	A	130	ARG	1	0.932	0.982	36.502	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	131	TYR	0	0.058	0.050	29.626	0.015	0.015	0.000	0.000	0.000	0.000
128	A	132	CYS	0	-0.032	-0.007	32.485	0.025	0.025	0.000	0.000	0.000	0.000
129	A	133	HIS	0	-0.041	-0.044	33.815	0.022	0.022	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.829	-0.894	36.249	0.121	0.121	0.000	0.000	0.000	0.000
131	A	135	ASN	0	-0.066	-0.037	31.699	0.033	0.033	0.000	0.000	0.000	0.000
132	A	136	ASN	0	0.000	0.012	32.945	0.018	0.018	0.000	0.000	0.000	0.000
133	A	137	ILE	0	0.036	0.025	28.826	0.021	0.021	0.000	0.000	0.000	0.000
134	A	138	ILE	0	-0.033	-0.011	32.864	-0.037	-0.037	0.000	0.000	0.000	0.000
135	A	139	HIS	0	-0.031	-0.035	31.210	0.051	0.051	0.000	0.000	0.000	0.000
136	A	140	ARG	1	0.864	0.902	31.331	-0.316	-0.316	0.000	0.000	0.000	0.000
137	A	141	ASP	-1	-0.731	-0.835	32.451	0.114	0.114	0.000	0.000	0.000	0.000
138	A	142	VAL	0	0.017	0.023	34.359	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.817	0.884	32.486	-0.064	-0.064	0.000	0.000	0.000	0.000
140	A	144	PRO	0	0.022	-0.008	35.927	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	145	HIS	0	-0.005	0.004	30.185	0.012	0.012	0.000	0.000	0.000	0.000
142	A	146	CYS	0	-0.077	-0.005	31.375	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	147	VAL	0	-0.007	0.002	32.005	0.001	0.001	0.000	0.000	0.000	0.000
144	A	148	LEU	0	0.038	0.021	28.199	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.015	-0.007	32.261	0.023	0.023	0.000	0.000	0.000	0.000
146	A	150	ALA	0	0.054	0.009	29.922	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	151	SER	0	0.010	-0.028	29.583	-0.040	-0.040	0.000	0.000	0.000	0.000
148	A	152	LYS	1	0.877	0.914	30.045	0.577	0.577	0.000	0.000	0.000	0.000
149	A	153	GLU	-1	-0.863	-0.877	33.914	-0.394	-0.394	0.000	0.000	0.000	0.000
150	A	154	ASN	0	-0.036	-0.041	36.788	0.028	0.028	0.000	0.000	0.000	0.000
151	A	155	SER	0	0.002	0.007	37.692	0.019	0.019	0.000	0.000	0.000	0.000
152	A	156	ALA	0	-0.034	0.009	34.123	0.008	0.008	0.000	0.000	0.000	0.000
153	A	157	PRO	0	-0.010	-0.006	33.039	0.026	0.026	0.000	0.000	0.000	0.000
154	A	158	VAL	0	-0.016	-0.017	34.048	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	159	LYS	1	0.783	0.878	28.144	0.297	0.297	0.000	0.000	0.000	0.000
156	A	160	LEU	0	-0.032	-0.004	31.955	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	161	GLY	0	0.095	0.041	28.316	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	162	GLY	0	0.015	-0.014	27.471	0.026	0.026	0.000	0.000	0.000	0.000
159	A	163	PHE	0	0.039	0.006	26.531	0.028	0.028	0.000	0.000	0.000	0.000
160	A	164	GLY	0	0.049	0.042	25.265	0.047	0.047	0.000	0.000	0.000	0.000
161	A	165	VAL	0	-0.039	-0.026	26.236	0.062	0.062	0.000	0.000	0.000	0.000
162	A	166	ALA	0	0.014	0.034	28.505	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	167	ILE	0	-0.050	-0.035	28.701	0.060	0.060	0.000	0.000	0.000	0.000
164	A	168	GLN	0	0.047	0.021	29.581	-0.061	-0.061	0.000	0.000	0.000	0.000
165	A	169	LEU	0	-0.072	-0.026	31.379	0.014	0.014	0.000	0.000	0.000	0.000
166	A	170	GLY	0	0.063	0.033	34.815	0.014	0.014	0.000	0.000	0.000	0.000
167	A	171	GLU	-1	-0.897	-0.960	36.527	0.344	0.344	0.000	0.000	0.000	0.000
168	A	172	SER	0	-0.040	-0.011	39.764	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	173	GLY	0	-0.010	0.002	39.904	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.052	-0.034	40.646	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	175	VAL	0	0.002	-0.006	35.389	0.026	0.026	0.000	0.000	0.000	0.000
172	A	176	ALA	0	0.022	0.014	38.835	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	177	GLY	0	0.015	-0.002	38.053	0.028	0.028	0.000	0.000	0.000	0.000
174	A	178	GLY	0	0.002	0.001	37.889	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	179	ARG	1	0.818	0.897	38.782	-0.183	-0.183	0.000	0.000	0.000	0.000
176	A	180	VAL	0	0.024	0.007	33.312	0.020	0.020	0.000	0.000	0.000	0.000
177	A	181	GLY	0	0.080	0.054	34.458	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	182	THR	0	-0.071	-0.068	35.332	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	183	PRO	0	-0.036	-0.039	37.350	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	184	HIS	0	-0.020	-0.016	40.953	0.000	0.000	0.000	0.000	0.000	0.000
181	A	185	PHE	0	0.010	-0.009	39.232	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	186	MET	0	-0.055	0.006	38.212	0.008	0.008	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.078	0.044	41.548	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	188	PRO	0	0.000	-0.009	43.918	0.013	0.013	0.000	0.000	0.000	0.000
185	A	189	GLU	-1	-0.676	-0.814	43.496	0.148	0.148	0.000	0.000	0.000	0.000
186	A	190	VAL	0	-0.006	0.011	39.284	0.012	0.012	0.000	0.000	0.000	0.000
187	A	191	VAL	0	-0.067	-0.031	42.272	0.011	0.011	0.000	0.000	0.000	0.000
188	A	192	LYS	1	0.832	0.908	44.356	-0.135	-0.135	0.000	0.000	0.000	0.000
189	A	193	ARG	1	0.873	0.954	42.307	-0.215	-0.215	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.783	-0.880	44.065	0.162	0.162	0.000	0.000	0.000	0.000
191	A	195	PRO	0	-0.009	-0.022	42.594	0.006	0.006	0.000	0.000	0.000	0.000
192	A	196	TYR	0	0.009	0.025	37.004	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	197	GLY	0	0.084	0.031	39.414	0.022	0.022	0.000	0.000	0.000	0.000
194	A	198	LYS	1	0.871	0.916	38.052	-0.210	-0.210	0.000	0.000	0.000	0.000
195	A	199	PRO	0	0.033	0.026	40.372	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	200	VAL	0	-0.005	0.003	38.256	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	201	ASP	-1	-0.724	-0.853	36.579	0.151	0.151	0.000	0.000	0.000	0.000
198	A	202	VAL	0	-0.010	0.003	39.279	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	203	TRP	0	0.030	0.024	42.732	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	204	GLY	0	0.012	0.009	40.182	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	205	CYS	0	-0.019	-0.014	39.990	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	206	GLY	0	0.050	0.030	42.091	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	207	VAL	0	-0.055	-0.030	43.175	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.014	-0.013	38.413	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	209	LEU	0	0.012	0.014	42.713	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	210	PHE	0	-0.001	-0.013	45.800	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	211	ILE	0	-0.029	0.007	42.430	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.011	0.002	41.409	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	213	LEU	0	0.012	0.027	45.382	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	214	SER	0	-0.022	-0.013	48.808	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	215	GLY	0	0.080	0.031	46.602	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	216	CYS	0	-0.127	-0.054	47.524	0.000	0.000	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.025	0.006	43.667	0.001	0.001	0.000	0.000	0.000	0.000
214	A	218	PRO	0	-0.025	0.015	46.806	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	219	PHE	0	0.046	-0.001	47.067	0.004	0.004	0.000	0.000	0.000	0.000
216	A	220	TYR	0	0.058	0.007	47.289	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	221	GLY	0	-0.015	-0.008	47.906	0.003	0.003	0.000	0.000	0.000	0.000
218	A	222	THR	0	0.050	0.035	47.321	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	223	LYS	1	0.955	0.966	40.251	-0.139	-0.139	0.000	0.000	0.000	0.000
220	A	224	GLU	-1	-0.811	-0.899	46.323	0.087	0.087	0.000	0.000	0.000	0.000
221	A	225	ARG	1	0.951	0.977	49.415	-0.035	-0.035	0.000	0.000	0.000	0.000
222	A	226	LEU	0	-0.078	-0.023	44.195	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	227	PHE	0	0.021	-0.015	42.075	0.005	0.005	0.000	0.000	0.000	0.000
224	A	228	GLU	-1	-0.918	-0.951	48.138	0.088	0.088	0.000	0.000	0.000	0.000
225	A	229	GLY	0	-0.036	-0.021	51.526	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	230	ILE	0	-0.030	-0.013	45.129	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	231	ILE	0	-0.002	-0.008	48.596	0.001	0.001	0.000	0.000	0.000	0.000
228	A	232	LYS	1	0.936	0.966	51.050	-0.094	-0.094	0.000	0.000	0.000	0.000
229	A	233	GLY	0	0.076	0.052	52.035	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	234	LYS	1	0.889	0.956	53.076	-0.053	-0.053	0.000	0.000	0.000	0.000
231	A	235	TYR	0	0.021	0.024	52.096	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.913	0.934	54.098	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	237	MET	0	-0.030	0.010	54.115	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	238	ASN	0	0.012	0.004	54.362	0.000	0.000	0.000	0.000	0.000	0.000
235	A	239	PRO	0	0.074	0.025	57.249	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.878	0.957	56.452	0.063	0.063	0.000	0.000	0.000	0.000
237	A	241	GLN	0	0.036	0.008	52.748	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	242	TRP	0	0.025	-0.012	51.235	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	243	SER	0	-0.037	-0.021	56.893	0.002	0.002	0.000	0.000	0.000	0.000
240	A	244	HIS	0	-0.008	0.005	56.452	0.000	0.000	0.000	0.000	0.000	0.000
241	A	245	ILE	0	-0.025	-0.001	52.786	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	246	SER	0	0.009	-0.030	55.209	0.009	0.009	0.000	0.000	0.000	0.000
243	A	247	GLU	-1	-0.790	-0.901	56.779	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	248	SER	0	0.001	0.002	55.791	0.008	0.008	0.000	0.000	0.000	0.000
245	A	249	ALA	0	0.037	0.020	52.350	0.005	0.005	0.000	0.000	0.000	0.000
246	A	250	LYS	1	0.854	0.923	52.784	0.031	0.031	0.000	0.000	0.000	0.000
247	A	251	ASP	-1	-0.806	-0.858	54.773	0.022	0.022	0.000	0.000	0.000	0.000
248	A	252	LEU	0	0.005	0.016	48.016	0.008	0.008	0.000	0.000	0.000	0.000
249	A	253	VAL	0	0.010	-0.014	49.714	0.007	0.007	0.000	0.000	0.000	0.000
250	A	254	ARG	1	0.802	0.880	50.754	0.001	0.001	0.000	0.000	0.000	0.000
251	A	255	ARG	1	0.873	0.907	51.643	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	256	MET	0	-0.030	-0.004	44.445	0.005	0.005	0.000	0.000	0.000	0.000
253	A	257	LEU	0	-0.073	-0.036	47.269	0.009	0.009	0.000	0.000	0.000	0.000
254	A	258	MET	0	0.036	0.036	49.666	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	259	LEU	0	-0.025	-0.019	49.922	0.007	0.007	0.000	0.000	0.000	0.000
256	A	260	ASP	-1	-0.801	-0.888	49.989	0.129	0.129	0.000	0.000	0.000	0.000
257	A	261	PRO	0	-0.043	-0.035	46.431	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	262	ALA	0	-0.015	-0.011	47.824	0.003	0.003	0.000	0.000	0.000	0.000
259	A	263	GLU	-1	-0.946	-0.967	50.373	0.078	0.078	0.000	0.000	0.000	0.000
260	A	264	ARG	1	0.595	0.755	44.859	-0.122	-0.122	0.000	0.000	0.000	0.000
261	A	265	ILE	0	-0.010	0.012	47.489	0.003	0.003	0.000	0.000	0.000	0.000
262	A	266	THR	0	0.036	-0.012	45.155	0.004	0.004	0.000	0.000	0.000	0.000
263	A	267	VAL	0	0.008	-0.012	40.207	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	268	TYR	0	-0.058	-0.062	40.131	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	269	GLU	-1	-0.809	-0.884	45.210	0.060	0.060	0.000	0.000	0.000	0.000
266	A	270	ALA	0	0.007	0.003	45.478	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	271	LEU	0	-0.053	-0.027	41.471	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	272	ASN	0	-0.024	-0.021	46.111	-0.016	-0.016	0.000	0.000	0.000	0.000
269	A	273	HIS	0	0.027	0.024	49.622	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	274	PRO	0	0.057	0.022	51.164	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	275	TRP	0	-0.016	-0.019	47.560	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	276	LEU	0	0.015	0.013	45.702	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	277	LYS	1	0.872	0.964	47.987	0.006	0.006	0.000	0.000	0.000	0.000
274	A	278	GLU	-1	-0.850	-0.926	50.036	-0.036	-0.036	0.000	0.000	0.000	0.000
275	A	279	ARG	1	0.924	0.967	45.533	0.097	0.097	0.000	0.000	0.000	0.000
276	A	280	ASP	-1	-0.916	-0.963	51.744	-0.088	-0.088	0.000	0.000	0.000	0.000
277	A	281	ARG	1	0.928	0.959	53.760	0.041	0.041	0.000	0.000	0.000	0.000
278	A	282	TYR	0	-0.024	-0.006	54.783	0.004	0.004	0.000	0.000	0.000	0.000
279	A	283	ALA	0	-0.021	0.006	51.741	0.004	0.004	0.000	0.000	0.000	0.000
280	A	284	TYR	0	0.007	0.001	53.751	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	285	LYS	1	0.856	0.909	53.097	0.081	0.081	0.000	0.000	0.000	0.000
282	A	286	ILE	0	0.001	0.020	54.020	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	287	HIS	0	0.092	0.043	49.238	0.003	0.003	0.000	0.000	0.000	0.000
284	A	288	LEU	0	-0.007	0.003	50.729	0.008	0.008	0.000	0.000	0.000	0.000
285	A	289	PRO	0	0.037	0.017	51.463	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	290	GLU	-1	-0.836	-0.915	52.093	-0.077	-0.077	0.000	0.000	0.000	0.000
287	A	291	THR	0	-0.041	-0.038	48.279	0.003	0.003	0.000	0.000	0.000	0.000
288	A	292	VAL	0	0.022	0.020	47.027	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	293	GLU	-1	-0.782	-0.863	47.549	-0.138	-0.138	0.000	0.000	0.000	0.000
290	A	294	GLN	0	-0.057	-0.017	49.112	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	295	LEU	0	0.035	0.006	43.394	0.004	0.004	0.000	0.000	0.000	0.000
292	A	296	ARG	1	0.718	0.813	44.079	0.156	0.156	0.000	0.000	0.000	0.000
293	A	297	LYS	1	0.884	0.936	44.509	0.078	0.078	0.000	0.000	0.000	0.000
294	A	298	PHE	0	-0.006	-0.007	40.642	0.005	0.005	0.000	0.000	0.000	0.000
295	A	299	ASN	0	-0.013	-0.030	40.356	0.010	0.010	0.000	0.000	0.000	0.000
296	A	300	ALA	0	0.004	0.005	40.105	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	301	ARG	1	0.924	0.955	41.428	0.034	0.034	0.000	0.000	0.000	0.000
298	A	302	ARG	1	0.741	0.836	36.218	0.132	0.132	0.000	0.000	0.000	0.000
299	A	303	LYS	1	0.911	0.968	36.014	0.221	0.221	0.000	0.000	0.000	0.000
300	A	304	LEU	-1	-0.939	-0.949	37.065	-0.103	-0.103	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)