FMO DATABASE

FMODB ID: KV2Z3

Calculation Name: 2C47-D-Xray547

Preferred Name: Casein kinase I gamma 2

Target Type: SINGLE PROTEIN

Ligand Name: (2r,3r,4s,5r)-2-(4-amino-5-iodo-7h-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol | 3-sulfinoalanine | magnesium ion

Ligand 3-letter code: 5ID | CSD | MG

Ligand of Interest (LOI):

PDB ID: 2C47

Chain ID: D

ChEMBL ID: CHEMBL2543

UniProt ID: P78368

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	297
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4654605.589584
FMO2-HF: Nuclear repulsion	4532809.529923
FMO2-HF: Total energy	-121796.059661
FMO2-MP2: Total energy	-122151.569596

3D Structure

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:42:MET)

Summations of interaction energy for fragment #1(A:42: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.
41.394	50.765	5.561	-5.841	-9.09	-0.048

Interaction energy analysis for fragmet #1(A:42:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.924

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	44	PRO	0	-0.008	-0.025	2.007	0.992	1.750	2.529	-1.297	-1.990	-0.004
4	A	45	ASN	0	0.016	0.018	2.525	-9.676	-5.989	1.900	-2.637	-2.950	-0.027
5	A	46	PHE	0	0.020	0.015	2.751	6.242	7.066	0.111	-0.151	-0.784	0.000
65	A	106	TYR	0	-0.016	-0.011	4.331	-1.635	-1.471	-0.001	-0.010	-0.153	0.000
66	A	107	TYR	0	-0.063	-0.052	2.738	-16.196	-12.363	1.022	-1.731	-3.124	-0.017
67	A	108	PHE	0	0.037	0.023	4.708	3.515	3.620	0.000	-0.015	-0.089	0.000
6	A	47	ARG	1	0.927	0.972	7.636	25.875	25.875	0.000	0.000	0.000	0.000
7	A	48	VAL	0	0.022	0.015	11.073	0.544	0.544	0.000	0.000	0.000	0.000
8	A	49	GLY	0	0.049	0.029	13.558	0.566	0.566	0.000	0.000	0.000	0.000
9	A	50	LYS	1	0.879	0.936	17.248	13.543	13.543	0.000	0.000	0.000	0.000
10	A	51	LYS	1	0.851	0.911	18.830	12.816	12.816	0.000	0.000	0.000	0.000
11	A	52	ILE	0	0.015	-0.005	18.896	0.444	0.444	0.000	0.000	0.000	0.000
12	A	53	GLY	0	0.079	0.050	20.788	-0.397	-0.397	0.000	0.000	0.000	0.000
13	A	54	CYS	0	-0.065	0.013	21.037	-0.214	-0.214	0.000	0.000	0.000	0.000
14	A	55	GLY	0	0.074	0.042	23.269	0.372	0.372	0.000	0.000	0.000	0.000
15	A	56	ASN	0	-0.046	-0.029	24.563	-0.584	-0.584	0.000	0.000	0.000	0.000
16	A	57	PHE	0	-0.008	-0.018	24.544	-0.368	-0.368	0.000	0.000	0.000	0.000
17	A	58	GLY	0	0.066	0.041	21.016	-0.148	-0.148	0.000	0.000	0.000	0.000
18	A	59	GLU	-1	-0.850	-0.897	18.339	-15.149	-15.149	0.000	0.000	0.000	0.000
19	A	60	LEU	0	0.034	-0.008	15.735	-1.022	-1.022	0.000	0.000	0.000	0.000
20	A	61	ARG	1	0.793	0.862	14.855	17.753	17.753	0.000	0.000	0.000	0.000
21	A	62	LEU	0	0.041	0.037	15.442	-0.538	-0.538	0.000	0.000	0.000	0.000
22	A	63	GLY	0	0.008	-0.010	12.520	-0.343	-0.343	0.000	0.000	0.000	0.000
23	A	64	LYS	1	0.818	0.914	11.962	19.735	19.735	0.000	0.000	0.000	0.000
24	A	65	ASN	0	0.033	0.014	7.011	-4.113	-4.113	0.000	0.000	0.000	0.000
25	A	66	LEU	0	-0.035	-0.038	8.263	3.130	3.130	0.000	0.000	0.000	0.000
26	A	67	TYR	0	-0.004	-0.001	5.517	-0.469	-0.469	0.000	0.000	0.000	0.000
27	A	68	THR	0	0.014	0.008	9.484	1.104	1.104	0.000	0.000	0.000	0.000
28	A	69	ASN	0	0.024	0.027	12.143	1.419	1.419	0.000	0.000	0.000	0.000
29	A	70	GLU	-1	-0.724	-0.808	12.336	-16.065	-16.065	0.000	0.000	0.000	0.000
30	A	71	TYR	0	-0.036	-0.043	12.702	-1.962	-1.962	0.000	0.000	0.000	0.000
31	A	72	VAL	0	-0.037	-0.017	9.009	-0.314	-0.314	0.000	0.000	0.000	0.000
32	A	73	ALA	0	0.043	0.031	12.343	1.020	1.020	0.000	0.000	0.000	0.000
33	A	74	ILE	0	-0.035	-0.030	10.019	-2.058	-2.058	0.000	0.000	0.000	0.000
34	A	75	LYS	1	0.871	0.927	12.368	16.878	16.878	0.000	0.000	0.000	0.000
35	A	76	LEU	0	-0.049	-0.029	12.717	-1.793	-1.793	0.000	0.000	0.000	0.000
36	A	77	GLU	-1	-0.766	-0.879	14.672	-15.734	-15.734	0.000	0.000	0.000	0.000
37	A	78	PRO	0	0.005	-0.002	15.413	-1.127	-1.127	0.000	0.000	0.000	0.000
38	A	79	ILE	0	0.013	-0.005	12.191	0.562	0.562	0.000	0.000	0.000	0.000
39	A	80	LYS	1	0.919	0.957	16.143	14.485	14.485	0.000	0.000	0.000	0.000
40	A	81	SER	0	0.001	0.019	18.996	1.084	1.084	0.000	0.000	0.000	0.000
41	A	82	ARG	1	0.878	0.926	20.704	13.322	13.322	0.000	0.000	0.000	0.000
42	A	83	ALA	0	0.055	0.030	23.326	0.179	0.179	0.000	0.000	0.000	0.000
43	A	84	PRO	0	-0.049	-0.005	17.572	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	85	GLN	0	0.057	0.008	18.824	0.036	0.036	0.000	0.000	0.000	0.000
45	A	86	LEU	0	-0.046	-0.022	13.216	-0.251	-0.251	0.000	0.000	0.000	0.000
46	A	87	HIS	0	-0.025	-0.020	13.339	-1.220	-1.220	0.000	0.000	0.000	0.000
47	A	88	LEU	0	0.010	0.009	14.362	-0.281	-0.281	0.000	0.000	0.000	0.000
48	A	89	GLU	-1	-0.756	-0.864	16.134	-15.926	-15.926	0.000	0.000	0.000	0.000
49	A	90	TYR	0	0.050	-0.002	6.785	-0.238	-0.238	0.000	0.000	0.000	0.000
50	A	91	ARG	1	0.770	0.877	12.843	13.589	13.589	0.000	0.000	0.000	0.000
51	A	92	PHE	0	0.011	0.009	14.841	0.206	0.206	0.000	0.000	0.000	0.000
52	A	93	TYR	0	0.049	0.005	12.825	0.280	0.280	0.000	0.000	0.000	0.000
53	A	94	LYS	1	0.902	0.950	8.102	23.043	23.043	0.000	0.000	0.000	0.000
54	A	95	GLN	0	-0.015	-0.001	12.510	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	96	LEU	0	-0.012	-0.004	15.734	0.621	0.621	0.000	0.000	0.000	0.000
56	A	97	SER	0	-0.045	-0.020	11.367	0.216	0.216	0.000	0.000	0.000	0.000
57	A	98	ALA	0	-0.062	-0.021	13.407	-0.169	-0.169	0.000	0.000	0.000	0.000
58	A	99	THR	0	0.014	0.003	15.734	0.761	0.761	0.000	0.000	0.000	0.000
59	A	100	GLU	-1	-0.828	-0.893	16.268	-14.433	-14.433	0.000	0.000	0.000	0.000
60	A	101	GLY	0	0.048	0.022	17.348	0.060	0.060	0.000	0.000	0.000	0.000
61	A	102	VAL	0	-0.047	-0.031	14.919	0.441	0.441	0.000	0.000	0.000	0.000
62	A	103	PRO	0	0.004	0.021	13.566	-0.279	-0.279	0.000	0.000	0.000	0.000
63	A	104	GLN	0	0.005	0.001	9.352	-0.764	-0.764	0.000	0.000	0.000	0.000
64	A	105	VAL	0	-0.006	-0.010	8.602	-0.722	-0.722	0.000	0.000	0.000	0.000
68	A	109	GLY	0	0.034	0.028	5.941	-2.368	-2.368	0.000	0.000	0.000	0.000
69	A	110	PRO	0	-0.007	0.000	6.980	1.167	1.167	0.000	0.000	0.000	0.000
70	A	111	CYS	0	0.031	0.008	7.455	-5.270	-5.270	0.000	0.000	0.000	0.000
71	A	112	GLY	0	0.034	0.028	9.949	2.792	2.792	0.000	0.000	0.000	0.000
72	A	113	LYS	1	0.865	0.921	12.502	20.188	20.188	0.000	0.000	0.000	0.000
73	A	114	TYR	0	0.052	0.033	13.548	1.402	1.402	0.000	0.000	0.000	0.000
74	A	115	ASN	0	0.003	0.006	10.882	-3.577	-3.577	0.000	0.000	0.000	0.000
75	A	116	ALA	0	0.008	-0.008	8.834	1.839	1.839	0.000	0.000	0.000	0.000
76	A	117	MET	0	0.018	0.023	9.149	-1.702	-1.702	0.000	0.000	0.000	0.000
77	A	118	VAL	0	-0.050	-0.021	6.457	1.322	1.322	0.000	0.000	0.000	0.000
78	A	119	LEU	0	0.022	-0.005	8.286	-0.870	-0.870	0.000	0.000	0.000	0.000
79	A	120	GLU	-1	-0.856	-0.929	10.609	-18.356	-18.356	0.000	0.000	0.000	0.000
80	A	121	LEU	0	-0.067	-0.028	12.103	0.649	0.649	0.000	0.000	0.000	0.000
81	A	122	LEU	0	0.002	0.003	15.307	0.289	0.289	0.000	0.000	0.000	0.000
82	A	123	GLY	0	-0.020	-0.015	18.230	-0.121	-0.121	0.000	0.000	0.000	0.000
83	A	124	PRO	0	-0.030	-0.013	21.993	-0.220	-0.220	0.000	0.000	0.000	0.000
84	A	125	SER	0	-0.006	-0.027	24.895	0.042	0.042	0.000	0.000	0.000	0.000
85	A	126	LEU	0	0.022	-0.003	26.174	0.289	0.289	0.000	0.000	0.000	0.000
86	A	127	GLU	-1	-0.753	-0.832	29.227	-8.476	-8.476	0.000	0.000	0.000	0.000
87	A	128	ASP	-1	-0.859	-0.900	27.169	-10.587	-10.587	0.000	0.000	0.000	0.000
88	A	129	LEU	0	-0.014	-0.017	27.645	0.224	0.224	0.000	0.000	0.000	0.000
89	A	130	PHE	0	-0.012	0.027	31.552	0.285	0.285	0.000	0.000	0.000	0.000
90	A	131	ASP	-1	-0.818	-0.895	34.008	-8.304	-8.304	0.000	0.000	0.000	0.000
91	A	132	LEU	0	-0.048	-0.022	31.866	0.166	0.166	0.000	0.000	0.000	0.000
92	A	133	CYS	0	-0.122	-0.053	34.970	0.147	0.147	0.000	0.000	0.000	0.000
93	A	134	ASP	-1	-0.897	-0.935	37.781	-7.235	-7.235	0.000	0.000	0.000	0.000
94	A	135	ARG	1	0.662	0.791	35.396	8.455	8.455	0.000	0.000	0.000	0.000
95	A	136	THR	0	-0.003	-0.009	39.206	0.117	0.117	0.000	0.000	0.000	0.000
96	A	137	PHE	0	0.004	-0.002	32.718	-0.196	-0.196	0.000	0.000	0.000	0.000
97	A	138	THR	0	-0.037	-0.055	38.577	0.186	0.186	0.000	0.000	0.000	0.000
98	A	139	LEU	0	0.034	0.002	38.805	-0.173	-0.173	0.000	0.000	0.000	0.000
99	A	140	LYS	1	0.827	0.913	36.798	7.732	7.732	0.000	0.000	0.000	0.000
100	A	141	THR	0	0.036	-0.008	33.785	-0.262	-0.262	0.000	0.000	0.000	0.000
101	A	142	VAL	0	0.002	-0.005	34.201	-0.263	-0.263	0.000	0.000	0.000	0.000
102	A	143	LEU	0	0.021	0.014	34.937	-0.171	-0.171	0.000	0.000	0.000	0.000
103	A	144	MET	0	-0.043	0.009	32.121	-0.166	-0.166	0.000	0.000	0.000	0.000
104	A	145	ILE	0	-0.007	0.006	30.036	-0.325	-0.325	0.000	0.000	0.000	0.000
105	A	146	ALA	0	0.011	0.002	30.479	-0.254	-0.254	0.000	0.000	0.000	0.000
106	A	147	ILE	0	0.004	0.004	31.747	-0.146	-0.146	0.000	0.000	0.000	0.000
107	A	148	GLN	0	-0.024	-0.011	26.791	-0.545	-0.545	0.000	0.000	0.000	0.000
108	A	149	LEU	0	-0.003	-0.009	26.144	-0.318	-0.318	0.000	0.000	0.000	0.000
109	A	150	ILE	0	-0.006	0.008	28.493	-0.180	-0.180	0.000	0.000	0.000	0.000
110	A	151	THR	0	-0.020	-0.019	26.491	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	152	ARG	1	0.801	0.894	21.645	11.384	11.384	0.000	0.000	0.000	0.000
112	A	153	MET	0	0.016	0.013	24.420	-0.457	-0.457	0.000	0.000	0.000	0.000
113	A	154	GLU	-1	-0.820	-0.889	26.640	-9.324	-9.324	0.000	0.000	0.000	0.000
114	A	155	TYR	0	-0.021	-0.005	22.046	-0.105	-0.105	0.000	0.000	0.000	0.000
115	A	156	VAL	0	-0.030	-0.017	21.618	-0.382	-0.382	0.000	0.000	0.000	0.000
116	A	157	HIS	0	-0.038	-0.009	23.307	0.099	0.099	0.000	0.000	0.000	0.000
117	A	158	THR	0	-0.023	-0.007	24.430	0.216	0.216	0.000	0.000	0.000	0.000
118	A	159	LYS	1	0.866	0.945	18.471	13.073	13.073	0.000	0.000	0.000	0.000
119	A	160	SER	0	0.002	0.000	22.102	-0.229	-0.229	0.000	0.000	0.000	0.000
120	A	161	LEU	0	-0.022	-0.005	19.595	0.024	0.024	0.000	0.000	0.000	0.000
121	A	162	ILE	0	-0.002	-0.002	24.267	0.302	0.302	0.000	0.000	0.000	0.000
122	A	163	TYR	0	-0.026	-0.050	22.337	-0.066	-0.066	0.000	0.000	0.000	0.000
123	A	164	ARG	1	0.788	0.865	25.749	10.018	10.018	0.000	0.000	0.000	0.000
124	A	165	ASP	-1	-0.841	-0.895	25.646	-10.780	-10.780	0.000	0.000	0.000	0.000
125	A	166	VAL	0	-0.037	-0.011	27.288	-0.220	-0.220	0.000	0.000	0.000	0.000
126	A	167	LYS	1	0.821	0.900	26.502	11.310	11.310	0.000	0.000	0.000	0.000
127	A	168	PRO	0	0.054	0.022	28.251	-0.353	-0.353	0.000	0.000	0.000	0.000
128	A	169	GLU	-1	-0.862	-0.953	27.069	-10.048	-10.048	0.000	0.000	0.000	0.000
129	A	170	ASN	0	-0.069	-0.032	23.988	-0.525	-0.525	0.000	0.000	0.000	0.000
130	A	171	PHE	0	-0.020	-0.025	23.410	-0.376	-0.376	0.000	0.000	0.000	0.000
131	A	172	LEU	0	-0.002	0.011	19.537	0.191	0.191	0.000	0.000	0.000	0.000
132	A	173	VAL	0	0.044	0.038	23.066	0.006	0.006	0.000	0.000	0.000	0.000
133	A	174	GLY	0	0.055	0.025	20.211	-0.617	-0.617	0.000	0.000	0.000	0.000
134	A	175	ARG	1	0.831	0.887	16.576	16.173	16.173	0.000	0.000	0.000	0.000
135	A	176	PRO	0	0.049	0.020	20.723	-0.076	-0.076	0.000	0.000	0.000	0.000
136	A	177	GLY	0	-0.012	-0.001	22.337	-0.414	-0.414	0.000	0.000	0.000	0.000
137	A	178	THR	0	-0.075	-0.050	17.854	-0.190	-0.190	0.000	0.000	0.000	0.000
138	A	179	LYS	1	0.849	0.896	18.609	13.901	13.901	0.000	0.000	0.000	0.000
139	A	180	ARG	0	0.067	0.019	18.671	0.810	0.810	0.000	0.000	0.000	0.000
140	A	181	GLN	0	-0.023	0.007	21.172	0.152	0.152	0.000	0.000	0.000	0.000
141	A	182	HIS	0	0.052	0.021	23.074	-0.151	-0.151	0.000	0.000	0.000	0.000
142	A	183	ALA	0	-0.027	0.012	22.470	0.373	0.373	0.000	0.000	0.000	0.000
143	A	184	ILE	0	0.010	0.002	23.674	-0.274	-0.274	0.000	0.000	0.000	0.000
144	A	185	HIS	0	-0.028	0.013	18.588	-0.509	-0.509	0.000	0.000	0.000	0.000
145	A	186	ILE	0	-0.008	0.000	20.518	0.366	0.366	0.000	0.000	0.000	0.000
146	A	187	ILE	0	-0.003	-0.005	18.174	-0.872	-0.872	0.000	0.000	0.000	0.000
147	A	188	ASP	-1	-0.868	-0.923	18.840	-13.061	-13.061	0.000	0.000	0.000	0.000
148	A	189	PHE	0	0.026	0.005	18.487	0.580	0.580	0.000	0.000	0.000	0.000
149	A	190	GLY	0	0.000	0.008	20.542	0.039	0.039	0.000	0.000	0.000	0.000
150	A	191	LEU	0	0.001	-0.002	21.924	0.191	0.191	0.000	0.000	0.000	0.000
151	A	192	ALA	0	0.002	0.022	22.008	0.457	0.457	0.000	0.000	0.000	0.000
152	A	193	LYS	1	0.805	0.892	24.157	9.455	9.455	0.000	0.000	0.000	0.000
153	A	194	GLU	-1	-0.806	-0.882	22.612	-12.287	-12.287	0.000	0.000	0.000	0.000
154	A	195	TYR	0	-0.042	-0.043	25.539	0.418	0.418	0.000	0.000	0.000	0.000
155	A	196	ILE	0	-0.005	0.009	27.622	0.416	0.416	0.000	0.000	0.000	0.000
156	A	197	ASP	-1	-0.833	-0.889	27.086	-9.943	-9.943	0.000	0.000	0.000	0.000
157	A	198	PRO	0	0.022	0.006	23.896	0.200	0.200	0.000	0.000	0.000	0.000
158	A	199	GLU	-1	-0.794	-0.880	25.702	-9.945	-9.945	0.000	0.000	0.000	0.000
159	A	200	THR	0	-0.069	-0.051	27.262	0.411	0.411	0.000	0.000	0.000	0.000
160	A	201	LYS	1	0.801	0.894	28.224	9.983	9.983	0.000	0.000	0.000	0.000
161	A	202	LYS	1	0.795	0.880	31.295	8.913	8.913	0.000	0.000	0.000	0.000
162	A	203	HIS	0	0.026	-0.003	32.142	-0.309	-0.309	0.000	0.000	0.000	0.000
163	A	204	ILE	0	-0.011	0.017	30.482	0.141	0.141	0.000	0.000	0.000	0.000
164	A	205	PRO	0	0.020	0.009	33.308	0.196	0.196	0.000	0.000	0.000	0.000
165	A	206	TYR	0	0.053	0.025	36.513	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	207	ARG	1	0.874	0.925	36.406	8.168	8.168	0.000	0.000	0.000	0.000
167	A	208	GLU	-1	-0.813	-0.887	39.547	-6.810	-6.810	0.000	0.000	0.000	0.000
168	A	209	HIS	0	-0.006	-0.011	40.362	-0.198	-0.198	0.000	0.000	0.000	0.000
169	A	210	LYS	0	-0.060	-0.015	34.711	-0.190	-0.190	0.000	0.000	0.000	0.000
170	A	211	SER	0	-0.047	-0.030	34.759	0.136	0.136	0.000	0.000	0.000	0.000
171	A	212	LEU	0	-0.006	0.005	35.354	-0.228	-0.228	0.000	0.000	0.000	0.000
172	A	213	THR	0	-0.029	-0.026	30.188	-0.178	-0.178	0.000	0.000	0.000	0.000
173	A	214	GLY	0	0.089	0.061	30.876	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	215	THR	0	-0.011	-0.010	31.358	0.240	0.240	0.000	0.000	0.000	0.000
175	A	216	ALA	0	0.011	-0.014	33.373	0.117	0.117	0.000	0.000	0.000	0.000
176	A	217	ARG	1	0.838	0.935	35.853	8.475	8.475	0.000	0.000	0.000	0.000
177	A	218	TYR	0	0.082	0.046	33.259	0.112	0.112	0.000	0.000	0.000	0.000
178	A	219	MET	0	-0.018	0.028	35.086	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	220	SER	0	0.017	0.000	35.987	0.158	0.158	0.000	0.000	0.000	0.000
180	A	221	ILE	0	0.076	0.035	38.249	0.006	0.006	0.000	0.000	0.000	0.000
181	A	222	ASN	0	-0.030	-0.020	39.209	0.166	0.166	0.000	0.000	0.000	0.000
182	A	223	THR	0	0.020	-0.014	35.132	-0.109	-0.109	0.000	0.000	0.000	0.000
183	A	224	HIS	0	0.019	-0.005	38.076	0.017	0.017	0.000	0.000	0.000	0.000
184	A	225	LEU	0	-0.060	-0.023	40.885	0.104	0.104	0.000	0.000	0.000	0.000
185	A	226	GLY	0	0.007	0.017	39.772	0.081	0.081	0.000	0.000	0.000	0.000
186	A	227	LYS	1	0.802	0.900	39.692	6.904	6.904	0.000	0.000	0.000	0.000
187	A	228	GLU	-1	-0.860	-0.922	33.306	-9.206	-9.206	0.000	0.000	0.000	0.000
188	A	229	GLN	0	0.007	0.009	32.300	-0.090	-0.090	0.000	0.000	0.000	0.000
189	A	230	SER	0	-0.037	-0.059	32.218	-0.178	-0.178	0.000	0.000	0.000	0.000
190	A	231	ARG	1	0.896	0.942	30.323	8.689	8.689	0.000	0.000	0.000	0.000
191	A	232	ARG	1	0.925	0.967	32.210	7.514	7.514	0.000	0.000	0.000	0.000
192	A	233	ASP	-1	-0.776	-0.859	33.704	-8.105	-8.105	0.000	0.000	0.000	0.000
193	A	234	ASP	-1	-0.713	-0.843	28.662	-10.103	-10.103	0.000	0.000	0.000	0.000
194	A	235	LEU	0	0.008	0.003	31.569	-0.041	-0.041	0.000	0.000	0.000	0.000
195	A	236	GLU	-1	-0.690	-0.867	33.773	-7.388	-7.388	0.000	0.000	0.000	0.000
196	A	237	ALA	0	0.012	0.011	32.673	0.095	0.095	0.000	0.000	0.000	0.000
197	A	238	LEU	0	-0.020	-0.010	29.312	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	239	GLY	0	0.041	0.026	33.347	0.083	0.083	0.000	0.000	0.000	0.000
199	A	240	HIS	0	-0.100	-0.054	36.750	0.156	0.156	0.000	0.000	0.000	0.000
200	A	241	MET	0	-0.037	-0.008	29.718	0.013	0.013	0.000	0.000	0.000	0.000
201	A	242	PHE	0	0.026	0.012	32.208	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	243	MET	0	0.027	0.017	36.699	0.098	0.098	0.000	0.000	0.000	0.000
203	A	244	TYR	0	-0.078	-0.074	34.760	0.226	0.226	0.000	0.000	0.000	0.000
204	A	245	PHE	0	0.013	-0.012	31.509	0.016	0.016	0.000	0.000	0.000	0.000
205	A	246	LEU	0	0.002	-0.002	37.727	0.077	0.077	0.000	0.000	0.000	0.000
206	A	247	ARG	1	0.852	0.931	41.028	6.820	6.820	0.000	0.000	0.000	0.000
207	A	248	GLY	0	0.040	0.045	40.635	0.132	0.132	0.000	0.000	0.000	0.000
208	A	249	SER	0	-0.097	-0.059	41.022	-0.058	-0.058	0.000	0.000	0.000	0.000
209	A	250	LEU	0	-0.002	0.011	38.650	0.114	0.114	0.000	0.000	0.000	0.000
210	A	251	PRO	0	0.005	-0.001	42.798	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	252	TRP	0	0.031	0.008	40.055	0.183	0.183	0.000	0.000	0.000	0.000
212	A	253	GLN	0	0.033	0.007	40.441	-0.228	-0.228	0.000	0.000	0.000	0.000
213	A	254	GLY	0	-0.002	-0.001	42.802	0.143	0.143	0.000	0.000	0.000	0.000
214	A	255	LEU	0	0.015	0.017	44.651	0.050	0.050	0.000	0.000	0.000	0.000
215	A	256	LYS	1	0.925	0.955	44.032	6.685	6.685	0.000	0.000	0.000	0.000
216	A	257	ALA	0	-0.006	0.001	45.000	0.127	0.127	0.000	0.000	0.000	0.000
217	A	258	ASP	-1	-0.826	-0.887	46.215	-6.359	-6.359	0.000	0.000	0.000	0.000
218	A	259	THR	0	-0.089	-0.058	42.665	-0.106	-0.106	0.000	0.000	0.000	0.000
219	A	260	LEU	0	0.017	0.011	36.362	0.063	0.063	0.000	0.000	0.000	0.000
220	A	261	LYS	1	0.995	0.985	41.074	7.083	7.083	0.000	0.000	0.000	0.000
221	A	262	GLU	-1	-0.710	-0.841	42.262	-6.497	-6.497	0.000	0.000	0.000	0.000
222	A	263	ARG	1	0.883	0.935	38.877	7.651	7.651	0.000	0.000	0.000	0.000
223	A	264	TYR	0	-0.030	-0.034	34.822	0.040	0.040	0.000	0.000	0.000	0.000
224	A	265	GLN	0	-0.058	-0.025	41.721	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	266	LYS	1	0.880	0.927	45.117	6.457	6.457	0.000	0.000	0.000	0.000
226	A	267	ILE	0	-0.076	-0.026	40.804	0.085	0.085	0.000	0.000	0.000	0.000
227	A	268	GLY	0	0.075	0.036	43.903	0.040	0.040	0.000	0.000	0.000	0.000
228	A	269	ASP	-1	-0.906	-0.953	44.520	-6.258	-6.258	0.000	0.000	0.000	0.000
229	A	270	THR	0	-0.035	-0.036	46.669	0.135	0.135	0.000	0.000	0.000	0.000
230	A	271	LYS	0	-0.096	-0.021	39.833	0.102	0.102	0.000	0.000	0.000	0.000
231	A	272	ARG	1	0.921	0.955	45.967	6.286	6.286	0.000	0.000	0.000	0.000
232	A	273	ALA	0	-0.040	-0.007	48.346	0.111	0.111	0.000	0.000	0.000	0.000
233	A	274	THR	0	-0.053	-0.027	47.048	0.093	0.093	0.000	0.000	0.000	0.000
234	A	275	PRO	0	-0.009	0.000	48.397	-0.091	-0.091	0.000	0.000	0.000	0.000
235	A	276	ILE	0	0.024	0.015	45.354	-0.056	-0.056	0.000	0.000	0.000	0.000
236	A	277	GLU	-1	-0.774	-0.890	47.692	-6.097	-6.097	0.000	0.000	0.000	0.000
237	A	278	VAL	0	0.014	0.005	50.584	0.021	0.021	0.000	0.000	0.000	0.000
238	A	279	LEU	0	-0.066	-0.031	42.683	-0.040	-0.040	0.000	0.000	0.000	0.000
239	A	280	CYS	0	-0.068	-0.039	45.326	-0.154	-0.154	0.000	0.000	0.000	0.000
240	A	281	GLU	-1	-0.848	-0.907	47.043	-5.693	-5.693	0.000	0.000	0.000	0.000
241	A	282	ASN	0	-0.080	-0.049	49.482	0.008	0.008	0.000	0.000	0.000	0.000
242	A	283	PHE	0	-0.024	-0.003	44.723	-0.102	-0.102	0.000	0.000	0.000	0.000
243	A	284	PRO	0	0.012	0.001	44.705	0.087	0.087	0.000	0.000	0.000	0.000
244	A	285	GLU	-1	-0.688	-0.799	45.995	-6.243	-6.243	0.000	0.000	0.000	0.000
245	A	286	GLU	-1	-0.768	-0.876	43.177	-6.508	-6.508	0.000	0.000	0.000	0.000
246	A	287	MET	0	-0.033	-0.014	38.927	-0.191	-0.191	0.000	0.000	0.000	0.000
247	A	288	ALA	0	0.065	0.018	42.780	-0.107	-0.107	0.000	0.000	0.000	0.000
248	A	289	THR	0	-0.085	-0.060	44.541	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	290	TYR	0	-0.017	-0.023	35.199	-0.087	-0.087	0.000	0.000	0.000	0.000
250	A	291	LEU	0	0.000	-0.005	40.111	-0.078	-0.078	0.000	0.000	0.000	0.000
251	A	292	ARG	1	0.746	0.827	42.212	6.131	6.131	0.000	0.000	0.000	0.000
252	A	293	TYR	0	-0.006	0.019	38.186	0.001	0.001	0.000	0.000	0.000	0.000
253	A	294	VAL	0	0.017	-0.005	37.106	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	295	ARG	0	-0.005	-0.004	39.831	-0.110	-0.110	0.000	0.000	0.000	0.000
255	A	296	ARG	1	0.832	0.903	42.331	6.477	6.477	0.000	0.000	0.000	0.000
256	A	297	LEU	0	-0.023	0.033	37.062	0.023	0.023	0.000	0.000	0.000	0.000
257	A	298	ASP	-1	-0.818	-0.918	40.968	-7.114	-7.114	0.000	0.000	0.000	0.000
258	A	299	PHE	0	-0.046	-0.017	35.401	-0.199	-0.199	0.000	0.000	0.000	0.000
259	A	300	PHE	0	0.012	0.003	36.540	-0.252	-0.252	0.000	0.000	0.000	0.000
260	A	301	GLU	-1	-0.866	-0.917	36.406	-7.294	-7.294	0.000	0.000	0.000	0.000
261	A	302	LYS	1	0.893	0.942	32.188	8.080	8.080	0.000	0.000	0.000	0.000
262	A	303	PRO	0	0.009	0.004	33.350	0.175	0.175	0.000	0.000	0.000	0.000
263	A	304	ASP	-1	-0.846	-0.920	35.095	-7.629	-7.629	0.000	0.000	0.000	0.000
264	A	305	TYR	0	0.010	-0.047	30.423	0.091	0.091	0.000	0.000	0.000	0.000
265	A	306	ASP	-1	-0.829	-0.895	34.186	-8.291	-8.291	0.000	0.000	0.000	0.000
266	A	307	TYR	0	-0.025	-0.011	35.816	0.105	0.105	0.000	0.000	0.000	0.000
267	A	308	LEU	0	-0.035	-0.022	35.801	0.076	0.076	0.000	0.000	0.000	0.000
268	A	309	ARG	1	0.816	0.876	30.100	8.857	8.857	0.000	0.000	0.000	0.000
269	A	310	LYS	1	0.813	0.895	35.856	7.136	7.136	0.000	0.000	0.000	0.000
270	A	311	LEU	0	-0.016	0.003	39.129	0.114	0.114	0.000	0.000	0.000	0.000
271	A	312	PHE	0	0.003	-0.010	36.041	0.087	0.087	0.000	0.000	0.000	0.000
272	A	313	THR	0	0.023	-0.001	36.560	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	314	ASP	-1	-0.810	-0.894	39.079	-6.796	-6.796	0.000	0.000	0.000	0.000
274	A	315	LEU	0	-0.038	-0.012	41.947	0.140	0.140	0.000	0.000	0.000	0.000
275	A	316	PHE	0	-0.026	-0.007	36.955	0.066	0.066	0.000	0.000	0.000	0.000
276	A	317	ASP	-1	-0.921	-0.959	41.032	-6.723	-6.723	0.000	0.000	0.000	0.000
277	A	318	ARG	1	0.838	0.900	42.973	6.453	6.453	0.000	0.000	0.000	0.000
278	A	319	SER	0	-0.091	-0.047	43.419	0.156	0.156	0.000	0.000	0.000	0.000
279	A	320	GLY	0	-0.022	0.000	45.105	0.028	0.028	0.000	0.000	0.000	0.000
280	A	321	PHE	0	-0.066	-0.030	39.755	-0.063	-0.063	0.000	0.000	0.000	0.000
281	A	322	VAL	0	0.066	0.039	37.740	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	323	PHE	0	-0.025	-0.023	30.771	-0.095	-0.095	0.000	0.000	0.000	0.000
283	A	324	ASP	-1	-0.857	-0.932	33.401	-8.019	-8.019	0.000	0.000	0.000	0.000
284	A	325	TYR	0	-0.078	-0.043	27.868	-0.292	-0.292	0.000	0.000	0.000	0.000
285	A	326	GLU	-1	-0.859	-0.921	31.403	-9.046	-9.046	0.000	0.000	0.000	0.000
286	A	327	TYR	0	0.033	0.005	28.126	0.313	0.313	0.000	0.000	0.000	0.000
287	A	328	ASP	-1	-0.750	-0.826	34.295	-7.792	-7.792	0.000	0.000	0.000	0.000
288	A	329	TRP	0	-0.003	-0.012	29.129	0.161	0.161	0.000	0.000	0.000	0.000
289	A	330	ALA	0	0.011	0.017	33.079	-0.209	-0.209	0.000	0.000	0.000	0.000
290	A	331	GLY	0	-0.023	-0.017	33.571	0.211	0.211	0.000	0.000	0.000	0.000
291	A	332	LYS	1	0.867	0.942	33.987	8.087	8.087	0.000	0.000	0.000	0.000
292	A	333	PRO	0	-0.027	-0.010	31.819	-0.250	-0.250	0.000	0.000	0.000	0.000
293	A	334	LEU	0	0.037	0.017	26.893	-0.017	-0.017	0.000	0.000	0.000	0.000
294	A	335	PRO	0	-0.002	0.005	27.829	-0.198	-0.198	0.000	0.000	0.000	0.000
295	A	336	THR	0	0.003	-0.022	23.474	-0.592	-0.592	0.000	0.000	0.000	0.000
296	A	337	PRO	0	-0.048	-0.019	20.313	0.183	0.183	0.000	0.000	0.000	0.000
297	A	338	ILE	-1	-0.859	-0.908	19.643	-12.996	-12.996	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:MET)