FMO DATABASE

FMODB ID: 2RK3R

Calculation Name: 2V7O-A-Xray547

Preferred Name: CaM kinase II gamma

Target Type: SINGLE PROTEIN

Ligand Name: bisindolylmaleimide ix | phosphoserine | 1,2-ethanediol

Ligand 3-letter code: DRN | SEP | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2V7O

Chain ID: A

ChEMBL ID: CHEMBL3829

UniProt ID: Q13555

Base Structure: X-ray

Registration Date: 2025-10-04

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	307
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4682729.600283
FMO2-HF: Nuclear repulsion	4559071.928065
FMO2-HF: Total energy	-123657.672218
FMO2-MP2: Total energy	-124018.064557

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:-8:THR)

Summations of interaction energy for fragment #1(A:-8:THR)

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.
17.846	20.648	1.619	-1.693	-2.728	-0.006

Interaction energy analysis for fragmet #1(A:-8:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.874 / q_NPA : 0.908

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	-6	ASN	0	0.053	0.019	3.889	6.136	7.654	-0.010	-0.547	-0.961	0.000
4	A	-5	LEU	0	-0.040	-0.009	2.224	1.533	2.492	1.630	-1.076	-1.513	-0.006
5	A	-4	TYR	0	-0.031	-0.002	4.032	5.347	5.672	-0.001	-0.070	-0.254	0.000
6	A	-3	PHE	0	0.030	0.002	5.726	4.559	4.559	0.000	0.000	0.000	0.000
7	A	-2	GLN	0	0.012	0.006	7.578	2.653	2.653	0.000	0.000	0.000	0.000
8	A	-1	SER	0	-0.019	-0.008	9.391	0.190	0.190	0.000	0.000	0.000	0.000
9	A	0	MET	0	-0.014	-0.014	12.156	1.420	1.420	0.000	0.000	0.000	0.000
10	A	5	ALA	0	-0.005	0.008	9.203	0.245	0.245	0.000	0.000	0.000	0.000
11	A	6	THR	0	-0.001	0.005	11.076	1.510	1.510	0.000	0.000	0.000	0.000
12	A	7	CYS	0	-0.084	-0.032	11.952	-1.030	-1.030	0.000	0.000	0.000	0.000
13	A	8	THR	0	0.012	-0.023	14.284	0.479	0.479	0.000	0.000	0.000	0.000
14	A	9	ARG	1	0.837	0.883	14.820	19.713	19.713	0.000	0.000	0.000	0.000
15	A	10	PHE	0	-0.035	-0.027	18.389	0.850	0.850	0.000	0.000	0.000	0.000
16	A	11	THR	0	-0.038	-0.042	21.218	0.867	0.867	0.000	0.000	0.000	0.000
17	A	12	ASP	-1	-0.856	-0.881	18.778	-15.306	-15.306	0.000	0.000	0.000	0.000
18	A	13	ASP	-1	-0.927	-0.963	20.321	-14.535	-14.535	0.000	0.000	0.000	0.000
19	A	14	TYR	0	-0.077	-0.043	22.063	0.788	0.788	0.000	0.000	0.000	0.000
20	A	15	GLN	0	0.010	0.023	26.147	-0.073	-0.073	0.000	0.000	0.000	0.000
21	A	16	LEU	0	-0.032	-0.023	28.264	0.094	0.094	0.000	0.000	0.000	0.000
22	A	17	PHE	0	-0.004	-0.002	30.722	0.256	0.256	0.000	0.000	0.000	0.000
23	A	18	GLU	-1	-0.752	-0.837	34.483	-8.660	-8.660	0.000	0.000	0.000	0.000
24	A	19	GLU	-1	-0.862	-0.920	35.546	-8.911	-8.911	0.000	0.000	0.000	0.000
25	A	20	LEU	0	-0.036	-0.013	34.760	0.206	0.206	0.000	0.000	0.000	0.000
26	A	21	GLY	0	0.056	0.026	36.457	0.262	0.262	0.000	0.000	0.000	0.000
27	A	22	LYS	1	0.825	0.889	35.498	8.140	8.140	0.000	0.000	0.000	0.000
28	A	23	GLY	0	0.076	0.034	35.209	0.293	0.293	0.000	0.000	0.000	0.000
29	A	24	ALA	0	0.029	0.029	34.547	-0.300	-0.300	0.000	0.000	0.000	0.000
30	A	25	PHE	0	-0.102	-0.060	26.473	-0.061	-0.061	0.000	0.000	0.000	0.000
31	A	26	SER	0	0.026	0.004	29.718	-0.400	-0.400	0.000	0.000	0.000	0.000
32	A	27	VAL	0	-0.026	-0.008	30.661	0.420	0.420	0.000	0.000	0.000	0.000
33	A	28	VAL	0	0.019	0.013	30.863	-0.419	-0.419	0.000	0.000	0.000	0.000
34	A	29	ARG	1	0.898	0.936	31.324	10.090	10.090	0.000	0.000	0.000	0.000
35	A	30	ARG	1	0.827	0.883	31.987	8.448	8.448	0.000	0.000	0.000	0.000
36	A	31	CYS	0	-0.080	-0.030	27.315	-0.051	-0.051	0.000	0.000	0.000	0.000
37	A	32	VAL	0	0.024	0.012	30.556	0.168	0.168	0.000	0.000	0.000	0.000
38	A	33	LYS	1	0.937	0.983	22.564	13.139	13.139	0.000	0.000	0.000	0.000
39	A	34	LYS	1	0.886	0.920	25.014	12.603	12.603	0.000	0.000	0.000	0.000
40	A	35	THR	0	0.027	0.006	23.269	0.445	0.445	0.000	0.000	0.000	0.000
41	A	36	PRO	0	-0.032	0.006	25.172	0.258	0.258	0.000	0.000	0.000	0.000
42	A	37	THR	0	-0.012	-0.019	28.338	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	38	GLN	0	-0.005	0.001	29.952	0.129	0.129	0.000	0.000	0.000	0.000
44	A	39	GLU	-1	-0.869	-0.923	30.649	-9.039	-9.039	0.000	0.000	0.000	0.000
45	A	40	TYR	0	-0.006	-0.021	27.861	-0.164	-0.164	0.000	0.000	0.000	0.000
46	A	41	ALA	0	0.014	0.012	30.673	0.238	0.238	0.000	0.000	0.000	0.000
47	A	42	ALA	0	0.017	0.006	27.288	-0.387	-0.387	0.000	0.000	0.000	0.000
48	A	43	LYS	1	0.839	0.901	28.001	11.156	11.156	0.000	0.000	0.000	0.000
49	A	44	ILE	0	0.011	0.011	25.870	-0.542	-0.542	0.000	0.000	0.000	0.000
50	A	45	ILE	0	0.003	-0.003	24.697	0.535	0.535	0.000	0.000	0.000	0.000
51	A	46	ASN	0	0.008	-0.006	25.022	-0.797	-0.797	0.000	0.000	0.000	0.000
52	A	47	THR	0	0.059	0.008	20.939	0.532	0.532	0.000	0.000	0.000	0.000
53	A	48	LYS	1	0.831	0.920	23.812	12.295	12.295	0.000	0.000	0.000	0.000
54	A	49	LYS	1	0.885	0.954	24.916	10.482	10.482	0.000	0.000	0.000	0.000
55	A	50	LEU	0	-0.058	-0.003	23.873	0.459	0.459	0.000	0.000	0.000	0.000
56	A	51	SER	0	0.017	-0.016	25.410	-0.393	-0.393	0.000	0.000	0.000	0.000
57	A	52	ALA	0	0.043	0.004	23.146	-0.306	-0.306	0.000	0.000	0.000	0.000
58	A	53	ARG	1	0.862	0.919	23.692	11.082	11.082	0.000	0.000	0.000	0.000
59	A	54	ASP	-1	-0.829	-0.892	26.409	-10.995	-10.995	0.000	0.000	0.000	0.000
60	A	55	HIS	0	0.019	0.016	20.714	-0.265	-0.265	0.000	0.000	0.000	0.000
61	A	56	GLN	0	0.054	0.030	22.009	0.160	0.160	0.000	0.000	0.000	0.000
62	A	57	LYS	1	0.860	0.922	23.005	10.602	10.602	0.000	0.000	0.000	0.000
63	A	58	LEU	0	-0.011	0.007	21.897	0.213	0.213	0.000	0.000	0.000	0.000
64	A	59	GLU	-1	-0.910	-0.968	18.363	-16.632	-16.632	0.000	0.000	0.000	0.000
65	A	60	ARG	0	-0.032	-0.001	20.995	-0.237	-0.237	0.000	0.000	0.000	0.000
66	A	61	GLU	-1	-0.816	-0.883	23.764	-11.131	-11.131	0.000	0.000	0.000	0.000
67	A	62	ALA	0	0.019	0.006	20.745	0.120	0.120	0.000	0.000	0.000	0.000
68	A	63	ARG	1	0.797	0.874	19.743	14.039	14.039	0.000	0.000	0.000	0.000
69	A	64	ILE	0	0.048	0.018	21.827	0.125	0.125	0.000	0.000	0.000	0.000
70	A	65	CYS	0	-0.029	-0.020	25.087	0.357	0.357	0.000	0.000	0.000	0.000
71	A	66	ARG	1	0.911	0.955	16.003	17.528	17.528	0.000	0.000	0.000	0.000
72	A	67	LEU	0	0.001	-0.003	22.024	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	68	LEU	0	-0.013	0.020	24.479	0.385	0.385	0.000	0.000	0.000	0.000
74	A	69	LYS	1	0.760	0.881	24.322	12.242	12.242	0.000	0.000	0.000	0.000
75	A	70	HIS	0	0.114	0.067	28.990	0.039	0.039	0.000	0.000	0.000	0.000
76	A	71	PRO	0	-0.001	0.001	32.844	-0.082	-0.082	0.000	0.000	0.000	0.000
77	A	72	ASN	0	-0.039	-0.017	35.507	0.037	0.037	0.000	0.000	0.000	0.000
78	A	73	ILE	0	0.026	0.023	31.524	0.093	0.093	0.000	0.000	0.000	0.000
79	A	74	VAL	0	-0.020	-0.001	31.254	-0.056	-0.056	0.000	0.000	0.000	0.000
80	A	75	ARG	1	0.856	0.939	27.978	9.999	9.999	0.000	0.000	0.000	0.000
81	A	76	LEU	0	-0.002	0.010	22.242	0.054	0.054	0.000	0.000	0.000	0.000
82	A	77	HIS	0	-0.028	-0.023	24.299	-0.268	-0.268	0.000	0.000	0.000	0.000
83	A	78	ASP	-1	-0.771	-0.866	18.905	-17.250	-17.250	0.000	0.000	0.000	0.000
84	A	79	SER	0	-0.038	-0.027	18.629	0.741	0.741	0.000	0.000	0.000	0.000
85	A	80	ILE	0	-0.009	-0.003	17.588	-1.059	-1.059	0.000	0.000	0.000	0.000
86	A	81	SER	0	0.042	0.034	15.137	1.405	1.405	0.000	0.000	0.000	0.000
87	A	82	GLU	-1	-0.737	-0.869	16.147	-15.855	-15.855	0.000	0.000	0.000	0.000
88	A	83	GLU	-1	-0.904	-0.957	15.908	-19.030	-19.030	0.000	0.000	0.000	0.000
89	A	84	GLY	0	-0.018	-0.006	18.389	0.278	0.278	0.000	0.000	0.000	0.000
90	A	85	PHE	0	-0.038	-0.029	21.084	1.136	1.136	0.000	0.000	0.000	0.000
91	A	86	HIS	0	0.046	0.036	18.230	-0.865	-0.865	0.000	0.000	0.000	0.000
92	A	87	TYR	0	-0.025	-0.018	21.279	1.233	1.233	0.000	0.000	0.000	0.000
93	A	88	LEU	0	-0.022	-0.001	22.237	-0.655	-0.655	0.000	0.000	0.000	0.000
94	A	89	VAL	0	0.006	0.004	23.497	0.671	0.671	0.000	0.000	0.000	0.000
95	A	90	PHE	0	0.038	-0.006	25.538	-0.327	-0.327	0.000	0.000	0.000	0.000
96	A	91	ASP	-1	-0.827	-0.910	28.399	-10.355	-10.355	0.000	0.000	0.000	0.000
97	A	92	LEU	0	-0.030	-0.007	31.043	0.114	0.114	0.000	0.000	0.000	0.000
98	A	93	VAL	0	-0.040	-0.007	33.960	0.170	0.170	0.000	0.000	0.000	0.000
99	A	94	THR	0	0.022	-0.006	36.968	0.136	0.136	0.000	0.000	0.000	0.000
100	A	95	GLY	0	-0.011	0.001	40.342	0.207	0.207	0.000	0.000	0.000	0.000
101	A	96	GLY	0	0.009	0.012	41.992	0.225	0.225	0.000	0.000	0.000	0.000
102	A	97	GLU	-1	-0.774	-0.873	42.987	-7.186	-7.186	0.000	0.000	0.000	0.000
103	A	98	LEU	0	0.015	-0.003	44.456	0.129	0.129	0.000	0.000	0.000	0.000
104	A	99	PHE	0	0.029	-0.002	46.246	0.138	0.138	0.000	0.000	0.000	0.000
105	A	100	GLU	-1	-0.880	-0.938	47.893	-6.296	-6.296	0.000	0.000	0.000	0.000
106	A	101	ASP	-1	-0.889	-0.923	47.988	-6.441	-6.441	0.000	0.000	0.000	0.000
107	A	102	ILE	0	-0.010	-0.008	49.917	0.134	0.134	0.000	0.000	0.000	0.000
108	A	103	VAL	0	-0.033	-0.014	52.429	0.141	0.141	0.000	0.000	0.000	0.000
109	A	104	ALA	0	-0.038	-0.018	52.932	0.128	0.128	0.000	0.000	0.000	0.000
110	A	105	ARG	1	0.810	0.908	49.463	6.349	6.349	0.000	0.000	0.000	0.000
111	A	106	GLU	-1	-0.968	-0.972	56.009	-5.197	-5.197	0.000	0.000	0.000	0.000
112	A	107	TYR	0	-0.062	-0.060	57.702	0.065	0.065	0.000	0.000	0.000	0.000
113	A	108	TYR	0	-0.050	-0.057	52.533	-0.178	-0.178	0.000	0.000	0.000	0.000
114	A	109	SER	0	-0.006	-0.005	56.639	0.095	0.095	0.000	0.000	0.000	0.000
115	A	110	GLU	-1	-0.717	-0.832	56.030	-5.558	-5.558	0.000	0.000	0.000	0.000
116	A	111	ALA	0	0.016	0.016	54.891	-0.134	-0.134	0.000	0.000	0.000	0.000
117	A	112	ASP	-1	-0.845	-0.905	52.655	-6.039	-6.039	0.000	0.000	0.000	0.000
118	A	113	ALA	0	0.037	0.031	51.189	-0.169	-0.169	0.000	0.000	0.000	0.000
119	A	114	SER	0	-0.014	-0.026	50.466	-0.204	-0.204	0.000	0.000	0.000	0.000
120	A	115	HIS	0	-0.001	-0.013	47.320	-0.110	-0.110	0.000	0.000	0.000	0.000
121	A	116	CYS	0	-0.079	-0.030	46.814	-0.195	-0.195	0.000	0.000	0.000	0.000
122	A	117	ILE	0	0.018	0.000	45.610	-0.198	-0.198	0.000	0.000	0.000	0.000
123	A	118	HIS	0	-0.045	-0.022	44.219	-0.060	-0.060	0.000	0.000	0.000	0.000
124	A	119	GLN	0	0.017	0.001	42.151	-0.322	-0.322	0.000	0.000	0.000	0.000
125	A	120	ILE	0	0.008	0.012	40.858	-0.243	-0.243	0.000	0.000	0.000	0.000
126	A	121	LEU	0	0.031	0.019	40.647	-0.231	-0.231	0.000	0.000	0.000	0.000
127	A	122	GLU	-1	-0.841	-0.916	39.481	-7.889	-7.889	0.000	0.000	0.000	0.000
128	A	123	SER	0	-0.093	-0.054	36.623	-0.274	-0.274	0.000	0.000	0.000	0.000
129	A	124	VAL	0	0.026	-0.008	35.942	-0.260	-0.260	0.000	0.000	0.000	0.000
130	A	125	ASN	0	0.019	-0.006	36.911	-0.171	-0.171	0.000	0.000	0.000	0.000
131	A	126	HIS	0	0.026	0.026	29.919	0.092	0.092	0.000	0.000	0.000	0.000
132	A	127	ILE	0	-0.021	-0.014	32.039	-0.314	-0.314	0.000	0.000	0.000	0.000
133	A	128	HIS	0	-0.047	-0.035	32.418	-0.083	-0.083	0.000	0.000	0.000	0.000
134	A	129	GLN	0	-0.021	-0.009	33.626	-0.166	-0.166	0.000	0.000	0.000	0.000
135	A	130	HIS	0	-0.083	-0.040	27.458	-0.460	-0.460	0.000	0.000	0.000	0.000
136	A	131	ASP	-1	-0.822	-0.895	28.779	-10.240	-10.240	0.000	0.000	0.000	0.000
137	A	132	ILE	0	-0.014	-0.013	26.861	-0.226	-0.226	0.000	0.000	0.000	0.000
138	A	133	VAL	0	-0.025	-0.013	30.977	0.335	0.335	0.000	0.000	0.000	0.000
139	A	134	HIS	0	-0.027	-0.021	33.235	-0.112	-0.112	0.000	0.000	0.000	0.000
140	A	135	ARG	1	0.776	0.852	33.522	9.062	9.062	0.000	0.000	0.000	0.000
141	A	136	ASP	-1	-0.750	-0.840	37.586	-7.912	-7.912	0.000	0.000	0.000	0.000
142	A	137	LEU	0	0.017	0.015	38.604	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	138	LYS	1	0.833	0.903	40.316	8.138	8.138	0.000	0.000	0.000	0.000
144	A	139	PRO	0	0.008	0.004	42.639	-0.154	-0.154	0.000	0.000	0.000	0.000
145	A	140	GLU	-1	-0.796	-0.886	41.916	-7.247	-7.247	0.000	0.000	0.000	0.000
146	A	141	ASN	0	-0.088	-0.039	38.260	-0.219	-0.219	0.000	0.000	0.000	0.000
147	A	142	LEU	0	-0.018	-0.010	38.945	-0.179	-0.179	0.000	0.000	0.000	0.000
148	A	143	LEU	0	0.017	0.013	37.311	0.197	0.197	0.000	0.000	0.000	0.000
149	A	144	LEU	0	0.013	0.013	40.315	-0.098	-0.098	0.000	0.000	0.000	0.000
150	A	145	ALA	0	-0.009	-0.019	38.012	-0.101	-0.101	0.000	0.000	0.000	0.000
151	A	146	SER	0	0.021	0.001	38.913	-0.075	-0.075	0.000	0.000	0.000	0.000
152	A	147	LYS	1	0.941	0.961	41.634	7.094	7.094	0.000	0.000	0.000	0.000
153	A	148	CYS	0	-0.015	0.007	43.013	0.171	0.171	0.000	0.000	0.000	0.000
154	A	149	LYS	1	1.012	0.993	45.683	6.235	6.235	0.000	0.000	0.000	0.000
155	A	150	GLY	0	0.006	-0.001	46.341	-0.060	-0.060	0.000	0.000	0.000	0.000
156	A	151	ALA	0	-0.070	-0.011	42.507	-0.158	-0.158	0.000	0.000	0.000	0.000
157	A	152	ALA	0	0.031	0.019	39.602	0.099	0.099	0.000	0.000	0.000	0.000
158	A	153	VAL	0	0.019	0.007	40.914	-0.095	-0.095	0.000	0.000	0.000	0.000
159	A	154	LYS	1	0.795	0.877	34.024	9.025	9.025	0.000	0.000	0.000	0.000
160	A	155	LEU	0	0.017	0.025	35.630	0.099	0.099	0.000	0.000	0.000	0.000
161	A	156	ALA	0	-0.018	-0.022	34.341	-0.328	-0.328	0.000	0.000	0.000	0.000
162	A	157	ASP	-1	-0.849	-0.930	32.841	-9.575	-9.575	0.000	0.000	0.000	0.000
163	A	158	PHE	0	0.067	0.024	29.707	0.130	0.130	0.000	0.000	0.000	0.000
164	A	159	GLY	0	0.022	0.025	30.135	-0.233	-0.233	0.000	0.000	0.000	0.000
165	A	160	LEU	0	-0.034	-0.029	31.208	-0.050	-0.050	0.000	0.000	0.000	0.000
166	A	161	ALA	0	0.021	0.044	30.266	0.166	0.166	0.000	0.000	0.000	0.000
167	A	162	ILE	0	-0.059	-0.026	29.570	-0.274	-0.274	0.000	0.000	0.000	0.000
168	A	163	GLU	-1	-0.753	-0.846	24.055	-12.940	-12.940	0.000	0.000	0.000	0.000
169	A	164	VAL	0	-0.048	-0.024	28.632	0.174	0.174	0.000	0.000	0.000	0.000
170	A	165	GLN	0	0.016	0.006	27.387	-0.484	-0.484	0.000	0.000	0.000	0.000
171	A	166	GLY	0	0.053	0.028	30.917	0.308	0.308	0.000	0.000	0.000	0.000
172	A	167	GLU	-1	-0.874	-0.940	33.055	-8.563	-8.563	0.000	0.000	0.000	0.000
173	A	168	GLN	0	-0.069	-0.017	32.656	0.280	0.280	0.000	0.000	0.000	0.000
174	A	169	GLN	0	-0.047	-0.029	35.986	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	170	ALA	0	0.010	-0.003	35.055	0.026	0.026	0.000	0.000	0.000	0.000
176	A	171	TRP	0	0.027	0.022	37.164	0.104	0.104	0.000	0.000	0.000	0.000
177	A	172	PHE	0	-0.001	0.008	31.538	-0.162	-0.162	0.000	0.000	0.000	0.000
178	A	173	GLY	0	0.012	0.015	35.073	-0.173	-0.173	0.000	0.000	0.000	0.000
179	A	174	PHE	0	-0.023	-0.014	37.275	0.102	0.102	0.000	0.000	0.000	0.000
180	A	175	ALA	0	-0.004	-0.008	36.896	-0.110	-0.110	0.000	0.000	0.000	0.000
181	A	176	GLY	0	0.090	0.055	38.909	0.070	0.070	0.000	0.000	0.000	0.000
182	A	177	THR	0	-0.044	-0.051	40.446	0.093	0.093	0.000	0.000	0.000	0.000
183	A	178	PRO	0	-0.018	-0.022	43.492	0.080	0.080	0.000	0.000	0.000	0.000
184	A	179	GLY	0	0.033	0.009	46.863	0.072	0.072	0.000	0.000	0.000	0.000
185	A	180	TYR	0	0.021	0.002	44.445	0.110	0.110	0.000	0.000	0.000	0.000
186	A	181	LEU	0	-0.031	0.010	42.719	-0.101	-0.101	0.000	0.000	0.000	0.000
187	A	182	SER	0	0.021	-0.009	43.980	0.132	0.132	0.000	0.000	0.000	0.000
188	A	183	PRO	0	-0.022	-0.005	46.076	-0.036	-0.036	0.000	0.000	0.000	0.000
189	A	184	GLU	-1	-0.706	-0.832	43.501	-7.025	-7.025	0.000	0.000	0.000	0.000
190	A	185	VAL	0	0.021	0.011	41.223	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	186	LEU	0	-0.043	-0.024	43.784	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	187	ARG	1	0.776	0.888	47.170	6.669	6.669	0.000	0.000	0.000	0.000
193	A	188	LYS	1	0.835	0.937	43.882	7.180	7.180	0.000	0.000	0.000	0.000
194	A	189	ASP	-1	-0.809	-0.872	43.790	-6.785	-6.785	0.000	0.000	0.000	0.000
195	A	190	PRO	0	-0.059	-0.043	39.964	-0.152	-0.152	0.000	0.000	0.000	0.000
196	A	191	TYR	0	-0.032	-0.027	37.365	0.088	0.088	0.000	0.000	0.000	0.000
197	A	192	GLY	0	0.105	0.035	36.885	-0.240	-0.240	0.000	0.000	0.000	0.000
198	A	193	LYS	1	0.827	0.896	33.897	9.179	9.179	0.000	0.000	0.000	0.000
199	A	194	PRO	0	0.017	0.008	38.126	0.056	0.056	0.000	0.000	0.000	0.000
200	A	195	VAL	0	-0.029	0.005	38.923	0.197	0.197	0.000	0.000	0.000	0.000
201	A	196	ASP	-1	-0.693	-0.838	37.249	-8.418	-8.418	0.000	0.000	0.000	0.000
202	A	197	ILE	0	-0.017	0.003	40.864	0.098	0.098	0.000	0.000	0.000	0.000
203	A	198	TRP	0	0.016	0.021	43.932	0.177	0.177	0.000	0.000	0.000	0.000
204	A	199	ALA	0	0.012	0.011	42.951	0.141	0.141	0.000	0.000	0.000	0.000
205	A	200	CYS	0	-0.049	-0.035	42.784	0.050	0.050	0.000	0.000	0.000	0.000
206	A	201	GLY	0	0.067	0.020	45.651	0.120	0.120	0.000	0.000	0.000	0.000
207	A	202	VAL	0	-0.039	-0.018	48.075	0.146	0.146	0.000	0.000	0.000	0.000
208	A	203	ILE	0	-0.031	-0.019	44.265	0.102	0.102	0.000	0.000	0.000	0.000
209	A	204	LEU	0	0.007	-0.003	48.629	0.082	0.082	0.000	0.000	0.000	0.000
210	A	205	TYR	0	-0.007	-0.018	50.763	0.096	0.096	0.000	0.000	0.000	0.000
211	A	206	ILE	0	-0.016	0.005	50.173	0.097	0.097	0.000	0.000	0.000	0.000
212	A	207	LEU	0	-0.039	-0.013	48.348	0.078	0.078	0.000	0.000	0.000	0.000
213	A	208	LEU	0	0.046	0.033	52.915	0.071	0.071	0.000	0.000	0.000	0.000
214	A	209	VAL	0	-0.013	0.013	56.471	0.119	0.119	0.000	0.000	0.000	0.000
215	A	210	GLY	0	0.025	0.013	55.553	0.066	0.066	0.000	0.000	0.000	0.000
216	A	211	TYR	0	-0.077	-0.071	56.324	-0.066	-0.066	0.000	0.000	0.000	0.000
217	A	212	PRO	0	-0.013	-0.020	52.881	-0.038	-0.038	0.000	0.000	0.000	0.000
218	A	213	PRO	0	-0.003	0.013	52.864	0.087	0.087	0.000	0.000	0.000	0.000
219	A	214	PHE	0	0.049	0.004	51.479	0.045	0.045	0.000	0.000	0.000	0.000
220	A	215	TRP	0	-0.067	-0.053	51.605	-0.179	-0.179	0.000	0.000	0.000	0.000
221	A	216	ASP	-1	-0.812	-0.911	55.629	-5.339	-5.339	0.000	0.000	0.000	0.000
222	A	217	GLU	-1	-0.834	-0.908	55.651	-5.843	-5.843	0.000	0.000	0.000	0.000
223	A	218	ASP	-1	-0.861	-0.905	56.220	-5.704	-5.704	0.000	0.000	0.000	0.000
224	A	219	GLN	0	0.053	0.010	48.822	-0.091	-0.091	0.000	0.000	0.000	0.000
225	A	220	HIS	0	0.013	0.015	52.875	-0.161	-0.161	0.000	0.000	0.000	0.000
226	A	221	LYS	1	0.857	0.909	54.645	5.367	5.367	0.000	0.000	0.000	0.000
227	A	222	LEU	0	-0.004	0.023	51.385	0.008	0.008	0.000	0.000	0.000	0.000
228	A	223	TYR	0	0.018	-0.016	47.513	-0.082	-0.082	0.000	0.000	0.000	0.000
229	A	224	GLN	0	-0.028	-0.020	52.344	-0.131	-0.131	0.000	0.000	0.000	0.000
230	A	225	GLN	0	0.013	-0.006	55.523	-0.041	-0.041	0.000	0.000	0.000	0.000
231	A	226	ILE	0	0.017	0.021	49.245	0.024	0.024	0.000	0.000	0.000	0.000
232	A	227	LYS	1	0.838	0.916	50.636	6.098	6.098	0.000	0.000	0.000	0.000
233	A	228	ALA	0	-0.038	-0.014	52.684	0.003	0.003	0.000	0.000	0.000	0.000
234	A	229	GLY	0	-0.011	-0.008	54.453	0.065	0.065	0.000	0.000	0.000	0.000
235	A	230	ALA	0	-0.064	-0.028	55.333	0.063	0.063	0.000	0.000	0.000	0.000
236	A	231	TYR	0	-0.027	-0.022	55.328	-0.063	-0.063	0.000	0.000	0.000	0.000
237	A	232	ASP	-1	-0.875	-0.946	58.641	-5.079	-5.079	0.000	0.000	0.000	0.000
238	A	233	PHE	0	-0.035	-0.025	57.647	-0.105	-0.105	0.000	0.000	0.000	0.000
239	A	234	PRO	0	0.023	0.026	62.383	0.080	0.080	0.000	0.000	0.000	0.000
240	A	235	SER	0	-0.029	-0.018	65.297	-0.034	-0.034	0.000	0.000	0.000	0.000
241	A	236	PRO	0	-0.006	-0.007	68.130	0.026	0.026	0.000	0.000	0.000	0.000
242	A	237	GLU	-1	-0.829	-0.900	62.754	-5.063	-5.063	0.000	0.000	0.000	0.000
243	A	238	TRP	0	0.045	0.015	56.798	-0.105	-0.105	0.000	0.000	0.000	0.000
244	A	239	ASP	-1	-0.829	-0.881	63.782	-4.747	-4.747	0.000	0.000	0.000	0.000
245	A	240	THR	0	-0.053	-0.033	65.225	-0.024	-0.024	0.000	0.000	0.000	0.000
246	A	241	VAL	0	-0.049	-0.001	59.328	-0.055	-0.055	0.000	0.000	0.000	0.000
247	A	242	THR	0	0.006	-0.030	59.531	0.045	0.045	0.000	0.000	0.000	0.000
248	A	243	PRO	0	-0.012	-0.006	60.630	-0.058	-0.058	0.000	0.000	0.000	0.000
249	A	244	GLU	-1	-0.869	-0.949	57.430	-5.363	-5.363	0.000	0.000	0.000	0.000
250	A	245	ALA	0	0.023	0.016	55.741	-0.123	-0.123	0.000	0.000	0.000	0.000
251	A	246	LYS	1	0.860	0.925	55.767	5.020	5.020	0.000	0.000	0.000	0.000
252	A	247	ASN	0	-0.010	0.012	55.801	-0.158	-0.158	0.000	0.000	0.000	0.000
253	A	248	LEU	0	0.001	0.003	49.581	-0.082	-0.082	0.000	0.000	0.000	0.000
254	A	249	ILE	0	0.065	0.025	52.055	-0.120	-0.120	0.000	0.000	0.000	0.000
255	A	250	ASN	0	0.025	0.024	52.880	-0.100	-0.100	0.000	0.000	0.000	0.000
256	A	251	GLN	0	-0.043	-0.017	51.177	-0.118	-0.118	0.000	0.000	0.000	0.000
257	A	252	MET	0	-0.034	0.002	46.565	-0.118	-0.118	0.000	0.000	0.000	0.000
258	A	253	LEU	0	-0.027	-0.010	48.947	-0.130	-0.130	0.000	0.000	0.000	0.000
259	A	254	THR	0	-0.005	0.001	50.712	0.138	0.138	0.000	0.000	0.000	0.000
260	A	255	ILE	0	0.038	0.009	49.939	-0.176	-0.176	0.000	0.000	0.000	0.000
261	A	256	ASN	0	-0.035	-0.027	48.731	-0.212	-0.212	0.000	0.000	0.000	0.000
262	A	257	PRO	0	0.060	0.025	43.990	0.041	0.041	0.000	0.000	0.000	0.000
263	A	258	ALA	0	0.012	-0.003	45.510	-0.080	-0.080	0.000	0.000	0.000	0.000
264	A	259	LYS	1	0.885	0.939	46.492	6.018	6.018	0.000	0.000	0.000	0.000
265	A	260	ARG	1	0.732	0.856	44.783	6.992	6.992	0.000	0.000	0.000	0.000
266	A	261	ILE	0	-0.008	0.016	46.819	-0.100	-0.100	0.000	0.000	0.000	0.000
267	A	262	THR	0	0.058	0.014	42.112	-0.092	-0.092	0.000	0.000	0.000	0.000
268	A	263	ALA	0	0.067	0.024	40.418	0.132	0.132	0.000	0.000	0.000	0.000
269	A	264	ASP	-1	-0.815	-0.903	40.957	-7.331	-7.331	0.000	0.000	0.000	0.000
270	A	265	GLN	0	-0.046	-0.025	42.740	0.254	0.254	0.000	0.000	0.000	0.000
271	A	266	ALA	0	0.006	-0.007	45.618	0.152	0.152	0.000	0.000	0.000	0.000
272	A	267	LEU	0	-0.040	-0.023	41.619	0.126	0.126	0.000	0.000	0.000	0.000
273	A	268	LYS	1	0.824	0.910	43.579	7.249	7.249	0.000	0.000	0.000	0.000
274	A	269	HIS	0	0.003	0.022	48.637	0.113	0.113	0.000	0.000	0.000	0.000
275	A	270	PRO	0	0.044	0.020	51.447	-0.042	-0.042	0.000	0.000	0.000	0.000
276	A	271	TRP	0	0.024	-0.001	51.788	-0.062	-0.062	0.000	0.000	0.000	0.000
277	A	272	VAL	0	-0.029	0.007	47.521	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	273	CYS	0	-0.026	-0.005	49.822	-0.071	-0.071	0.000	0.000	0.000	0.000
279	A	274	GLN	0	-0.005	-0.012	50.767	-0.038	-0.038	0.000	0.000	0.000	0.000
280	A	275	ARG	1	0.927	0.971	48.084	6.611	6.611	0.000	0.000	0.000	0.000
281	A	276	SER	0	-0.001	-0.010	54.338	0.050	0.050	0.000	0.000	0.000	0.000
282	A	277	THR	0	-0.087	-0.047	56.628	0.090	0.090	0.000	0.000	0.000	0.000
283	A	278	VAL	0	-0.035	-0.002	57.001	0.088	0.088	0.000	0.000	0.000	0.000
284	A	279	ALA	0	-0.008	0.010	55.834	0.046	0.046	0.000	0.000	0.000	0.000
285	A	280	SER	0	0.036	0.007	57.986	0.060	0.060	0.000	0.000	0.000	0.000
286	A	281	MET	0	0.033	0.004	59.383	-0.115	-0.115	0.000	0.000	0.000	0.000
287	A	282	MET	0	-0.045	0.011	61.307	0.061	0.061	0.000	0.000	0.000	0.000
288	A	283	HIS	0	0.059	0.017	60.208	-0.126	-0.126	0.000	0.000	0.000	0.000
289	A	284	ARG	1	0.811	0.896	59.047	5.405	5.405	0.000	0.000	0.000	0.000
290	A	285	GLN	0	0.012	-0.003	60.618	-0.126	-0.126	0.000	0.000	0.000	0.000
291	A	286	GLU	-1	-0.814	-0.906	61.875	-5.142	-5.142	0.000	0.000	0.000	0.000
292	A	287	THR	0	-0.009	-0.020	56.653	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	288	VAL	0	0.017	0.009	57.148	-0.109	-0.109	0.000	0.000	0.000	0.000
294	A	289	GLU	-1	-0.895	-0.942	58.207	-5.110	-5.110	0.000	0.000	0.000	0.000
295	A	290	CYS	0	-0.095	-0.038	58.977	0.006	0.006	0.000	0.000	0.000	0.000
296	A	291	LEU	0	0.043	0.016	52.610	-0.073	-0.073	0.000	0.000	0.000	0.000
297	A	292	ARG	1	0.907	0.962	54.922	5.385	5.385	0.000	0.000	0.000	0.000
298	A	293	LYS	1	0.892	0.951	56.471	5.178	5.178	0.000	0.000	0.000	0.000
299	A	294	PHE	0	0.008	0.011	50.210	-0.051	-0.051	0.000	0.000	0.000	0.000
300	A	295	ASN	0	-0.027	-0.040	51.492	-0.109	-0.109	0.000	0.000	0.000	0.000
301	A	296	ALA	0	-0.001	0.000	52.285	-0.082	-0.082	0.000	0.000	0.000	0.000
302	A	297	ARG	1	0.908	0.950	54.592	5.607	5.607	0.000	0.000	0.000	0.000
303	A	298	ARG	1	0.740	0.833	46.438	6.788	6.788	0.000	0.000	0.000	0.000
304	A	299	LYS	1	0.955	0.972	49.247	6.352	6.352	0.000	0.000	0.000	0.000
305	A	300	LEU	0	-0.026	0.000	50.971	0.044	0.044	0.000	0.000	0.000	0.000
306	A	301	LYS	1	0.789	0.898	51.233	6.087	6.087	0.000	0.000	0.000	0.000
307	A	302	GLY	-1	-0.952	-0.947	47.704	-6.788	-6.788	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-8:THR)