FMO DATABASE

FMODB ID: 7Y84K

Calculation Name: 2JC6-A-Xray547

Preferred Name: CaM kinase I delta

Target Type: SINGLE PROTEIN

Ligand Name: n-(5-methyl-1h-pyrazol-3-yl)-2-phenylquinazolin-4-amine

Ligand 3-letter code: QPP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2JC6

Chain ID: A

ChEMBL ID: CHEMBL5073

UniProt ID: Q8IU85

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	283
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4048665.880185
FMO2-HF: Nuclear repulsion	3935166.489473
FMO2-HF: Total energy	-113499.390712
FMO2-MP2: Total energy	-113832.783865

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:11:SER)

Summations of interaction energy for fragment #1(A:11:SER)

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.
-100.159	-99.533	19.914	-11.966	-8.574	-0.139

Interaction energy analysis for fragmet #1(A:11:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.754 / q_NPA : 0.864

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	13	LYS	1	0.857	0.916	3.112	52.415	54.056	0.012	-0.679	-0.974	-0.001
57	A	67	GLU	-1	-0.828	-0.926	1.844	-144.183	-145.315	19.904	-11.262	-7.510	-0.138
58	A	68	ASN	0	-0.057	-0.031	4.321	-11.135	-11.032	-0.001	-0.023	-0.079	0.000
61	A	71	ALA	0	0.014	0.003	4.759	1.139	1.153	-0.001	-0.002	-0.011	0.000
4	A	14	LYS	1	0.965	0.977	5.882	27.352	27.352	0.000	0.000	0.000	0.000
5	A	15	GLN	0	-0.006	0.008	9.709	-0.958	-0.958	0.000	0.000	0.000	0.000
6	A	16	ALA	0	0.002	0.005	12.529	0.432	0.432	0.000	0.000	0.000	0.000
7	A	17	GLU	-1	-0.802	-0.894	14.214	-14.015	-14.015	0.000	0.000	0.000	0.000
8	A	18	ASP	-1	-0.873	-0.942	16.312	-16.416	-16.416	0.000	0.000	0.000	0.000
9	A	19	ILE	0	0.052	0.030	15.729	0.489	0.489	0.000	0.000	0.000	0.000
10	A	20	LYS	1	0.984	0.997	18.317	12.888	12.888	0.000	0.000	0.000	0.000
11	A	21	LYS	1	0.764	0.862	21.245	14.362	14.362	0.000	0.000	0.000	0.000
12	A	22	ILE	0	-0.014	-0.003	17.187	0.464	0.464	0.000	0.000	0.000	0.000
13	A	23	PHE	0	0.017	0.006	17.635	0.171	0.171	0.000	0.000	0.000	0.000
14	A	24	GLU	-1	-0.942	-0.961	22.670	-10.703	-10.703	0.000	0.000	0.000	0.000
15	A	25	PHE	0	-0.025	-0.019	19.007	-0.183	-0.183	0.000	0.000	0.000	0.000
16	A	26	LYS	1	0.849	0.923	25.143	10.860	10.860	0.000	0.000	0.000	0.000
17	A	27	GLU	-1	-0.882	-0.946	28.127	-9.876	-9.876	0.000	0.000	0.000	0.000
18	A	28	THR	0	-0.029	-0.038	26.181	-0.340	-0.340	0.000	0.000	0.000	0.000
19	A	29	LEU	0	-0.018	-0.008	25.133	0.331	0.331	0.000	0.000	0.000	0.000
20	A	30	GLY	0	0.020	0.005	26.324	0.354	0.354	0.000	0.000	0.000	0.000
21	A	31	THR	0	-0.025	-0.010	25.120	-0.753	-0.753	0.000	0.000	0.000	0.000
22	A	32	GLY	0	0.014	0.000	24.329	0.345	0.345	0.000	0.000	0.000	0.000
23	A	33	ALA	0	-0.014	-0.014	24.194	-0.206	-0.206	0.000	0.000	0.000	0.000
24	A	34	PHE	0	0.000	-0.012	19.997	0.011	0.011	0.000	0.000	0.000	0.000
25	A	35	SER	0	-0.065	-0.039	18.928	-1.125	-1.125	0.000	0.000	0.000	0.000
26	A	36	GLU	-1	-0.826	-0.879	20.389	-12.337	-12.337	0.000	0.000	0.000	0.000
27	A	37	VAL	0	-0.027	-0.023	20.537	-1.114	-1.114	0.000	0.000	0.000	0.000
28	A	38	VAL	0	0.016	0.015	22.091	0.657	0.657	0.000	0.000	0.000	0.000
29	A	39	LEU	0	0.030	0.031	23.068	-0.607	-0.607	0.000	0.000	0.000	0.000
30	A	40	ALA	0	-0.034	-0.030	22.032	0.140	0.140	0.000	0.000	0.000	0.000
31	A	41	GLU	-1	-0.886	-0.942	24.048	-10.832	-10.832	0.000	0.000	0.000	0.000
32	A	42	GLU	-1	-0.868	-0.914	21.548	-14.543	-14.543	0.000	0.000	0.000	0.000
33	A	43	LYS	1	0.891	0.940	24.024	12.716	12.716	0.000	0.000	0.000	0.000
34	A	44	ALA	0	-0.049	-0.016	24.420	0.396	0.396	0.000	0.000	0.000	0.000
35	A	45	THR	0	-0.081	-0.076	24.797	0.424	0.424	0.000	0.000	0.000	0.000
36	A	46	GLY	0	0.045	0.038	27.613	0.376	0.376	0.000	0.000	0.000	0.000
37	A	47	LYS	1	0.827	0.929	21.749	14.342	14.342	0.000	0.000	0.000	0.000
38	A	48	LEU	0	0.017	0.007	25.378	-0.385	-0.385	0.000	0.000	0.000	0.000
39	A	49	PHE	0	-0.033	-0.031	19.889	-0.274	-0.274	0.000	0.000	0.000	0.000
40	A	50	ALA	0	0.037	0.022	21.681	0.479	0.479	0.000	0.000	0.000	0.000
41	A	51	VAL	0	0.000	-0.012	17.209	-1.043	-1.043	0.000	0.000	0.000	0.000
42	A	52	LYS	1	0.955	0.992	16.786	17.855	17.855	0.000	0.000	0.000	0.000
43	A	53	CYS	0	0.000	0.014	16.210	-1.566	-1.566	0.000	0.000	0.000	0.000
44	A	54	ILE	0	0.016	-0.006	13.696	0.724	0.724	0.000	0.000	0.000	0.000
45	A	55	PRO	0	0.035	0.022	14.878	-1.525	-1.525	0.000	0.000	0.000	0.000
46	A	56	LYS	1	0.845	0.898	7.084	38.169	38.169	0.000	0.000	0.000	0.000
47	A	57	LYS	1	0.913	0.950	14.307	19.381	19.381	0.000	0.000	0.000	0.000
48	A	58	ALA	0	0.033	0.029	17.014	0.506	0.506	0.000	0.000	0.000	0.000
49	A	59	LEU	0	-0.010	0.000	14.850	0.690	0.690	0.000	0.000	0.000	0.000
50	A	60	LYS	1	0.821	0.915	17.093	15.367	15.367	0.000	0.000	0.000	0.000
51	A	61	GLY	0	0.000	0.014	13.312	-0.179	-0.179	0.000	0.000	0.000	0.000
52	A	62	LYS	1	0.877	0.932	9.964	29.467	29.467	0.000	0.000	0.000	0.000
53	A	63	GLU	-1	-0.792	-0.880	5.794	-43.550	-43.550	0.000	0.000	0.000	0.000
54	A	64	SER	0	-0.007	-0.016	5.430	4.987	4.987	0.000	0.000	0.000	0.000
55	A	65	SER	0	0.009	0.008	6.521	4.326	4.326	0.000	0.000	0.000	0.000
56	A	66	ILE	0	0.106	0.062	8.533	-1.491	-1.491	0.000	0.000	0.000	0.000
59	A	69	GLU	-1	-0.906	-0.957	6.195	-22.751	-22.751	0.000	0.000	0.000	0.000
60	A	70	ILE	0	0.044	0.023	6.872	1.132	1.132	0.000	0.000	0.000	0.000
62	A	72	VAL	0	-0.043	-0.028	6.894	3.248	3.248	0.000	0.000	0.000	0.000
63	A	73	LEU	0	0.038	0.009	10.069	2.078	2.078	0.000	0.000	0.000	0.000
64	A	74	ARG	1	0.859	0.936	9.016	29.931	29.931	0.000	0.000	0.000	0.000
65	A	75	LYS	1	0.893	0.946	10.355	25.646	25.646	0.000	0.000	0.000	0.000
66	A	76	ILE	0	-0.038	0.007	12.546	1.431	1.431	0.000	0.000	0.000	0.000
67	A	77	LYS	1	0.825	0.905	14.500	20.248	20.248	0.000	0.000	0.000	0.000
68	A	78	HIS	0	-0.007	-0.008	18.634	0.100	0.100	0.000	0.000	0.000	0.000
69	A	79	GLU	-1	-0.808	-0.885	22.149	-11.435	-11.435	0.000	0.000	0.000	0.000
70	A	80	ASN	0	-0.003	-0.015	25.106	0.256	0.256	0.000	0.000	0.000	0.000
71	A	81	ILE	0	-0.047	-0.021	19.577	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	82	VAL	0	0.019	0.022	19.920	-0.088	-0.088	0.000	0.000	0.000	0.000
73	A	83	ALA	0	-0.020	-0.002	18.010	-0.973	-0.973	0.000	0.000	0.000	0.000
74	A	84	LEU	0	-0.003	-0.001	11.224	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	85	GLU	-1	-0.855	-0.943	14.318	-16.659	-16.659	0.000	0.000	0.000	0.000
76	A	86	ASP	-1	-0.881	-0.948	12.029	-25.202	-25.202	0.000	0.000	0.000	0.000
77	A	87	ILE	0	-0.046	-0.017	7.747	0.132	0.132	0.000	0.000	0.000	0.000
78	A	88	TYR	0	0.029	0.024	9.864	-1.573	-1.573	0.000	0.000	0.000	0.000
79	A	89	GLU	-1	-0.811	-0.896	6.255	-45.160	-45.160	0.000	0.000	0.000	0.000
80	A	90	SER	0	0.028	0.023	10.627	1.017	1.017	0.000	0.000	0.000	0.000
81	A	91	PRO	0	0.018	-0.008	12.356	-1.165	-1.165	0.000	0.000	0.000	0.000
82	A	92	ASN	0	-0.040	-0.019	13.877	-0.347	-0.347	0.000	0.000	0.000	0.000
83	A	93	HIS	0	0.019	0.010	14.115	0.040	0.040	0.000	0.000	0.000	0.000
84	A	94	LEU	0	-0.009	0.007	8.259	-1.820	-1.820	0.000	0.000	0.000	0.000
85	A	95	TYR	0	0.023	0.000	12.260	2.213	2.213	0.000	0.000	0.000	0.000
86	A	96	LEU	0	-0.013	-0.001	12.183	-1.655	-1.655	0.000	0.000	0.000	0.000
87	A	97	VAL	0	0.025	0.010	14.054	1.443	1.443	0.000	0.000	0.000	0.000
88	A	98	MET	0	-0.033	-0.022	16.108	-0.959	-0.959	0.000	0.000	0.000	0.000
89	A	99	GLN	0	0.095	0.052	18.230	0.473	0.473	0.000	0.000	0.000	0.000
90	A	100	LEU	0	-0.016	-0.001	21.214	0.072	0.072	0.000	0.000	0.000	0.000
91	A	101	VAL	0	-0.027	-0.011	24.578	0.188	0.188	0.000	0.000	0.000	0.000
92	A	102	SER	0	-0.007	-0.020	27.038	0.133	0.133	0.000	0.000	0.000	0.000
93	A	103	GLY	0	0.019	0.013	30.584	0.339	0.339	0.000	0.000	0.000	0.000
94	A	104	GLY	0	0.034	0.022	31.998	0.310	0.310	0.000	0.000	0.000	0.000
95	A	105	GLU	-1	-0.756	-0.851	31.251	-10.090	-10.090	0.000	0.000	0.000	0.000
96	A	106	LEU	0	-0.006	0.000	32.495	0.323	0.323	0.000	0.000	0.000	0.000
97	A	107	PHE	0	0.023	-0.006	34.227	0.269	0.269	0.000	0.000	0.000	0.000
98	A	108	ASP	-1	-0.775	-0.853	36.238	-8.596	-8.596	0.000	0.000	0.000	0.000
99	A	109	ARG	1	0.861	0.918	35.360	8.988	8.988	0.000	0.000	0.000	0.000
100	A	110	ILE	0	-0.041	-0.007	37.499	0.177	0.177	0.000	0.000	0.000	0.000
101	A	111	VAL	0	-0.019	-0.019	40.502	0.251	0.251	0.000	0.000	0.000	0.000
102	A	112	GLU	-1	-0.975	-0.994	40.835	-7.605	-7.605	0.000	0.000	0.000	0.000
103	A	113	LYS	1	0.939	0.991	38.874	8.225	8.225	0.000	0.000	0.000	0.000
104	A	114	GLY	0	0.038	0.033	44.160	0.102	0.102	0.000	0.000	0.000	0.000
105	A	115	PHE	0	-0.056	-0.048	46.709	0.201	0.201	0.000	0.000	0.000	0.000
106	A	116	TYR	0	-0.039	-0.046	39.785	-0.235	-0.235	0.000	0.000	0.000	0.000
107	A	117	THR	0	-0.028	-0.026	44.057	0.150	0.150	0.000	0.000	0.000	0.000
108	A	118	GLU	-1	-0.666	-0.819	43.101	-7.221	-7.221	0.000	0.000	0.000	0.000
109	A	119	LYS	1	0.865	0.920	42.017	6.744	6.744	0.000	0.000	0.000	0.000
110	A	120	ASP	-1	-0.817	-0.866	40.381	-7.785	-7.785	0.000	0.000	0.000	0.000
111	A	121	ALA	0	0.003	0.006	38.344	-0.290	-0.290	0.000	0.000	0.000	0.000
112	A	122	SER	0	-0.016	-0.023	37.161	-0.365	-0.365	0.000	0.000	0.000	0.000
113	A	123	THR	0	-0.027	-0.026	36.628	-0.301	-0.301	0.000	0.000	0.000	0.000
114	A	124	LEU	0	-0.030	-0.002	34.028	-0.343	-0.343	0.000	0.000	0.000	0.000
115	A	125	ILE	0	0.029	0.008	32.573	-0.414	-0.414	0.000	0.000	0.000	0.000
116	A	126	ARG	1	0.985	0.993	32.147	8.776	8.776	0.000	0.000	0.000	0.000
117	A	127	GLN	0	-0.007	-0.011	29.879	-0.430	-0.430	0.000	0.000	0.000	0.000
118	A	128	VAL	0	0.003	0.005	27.533	-0.503	-0.503	0.000	0.000	0.000	0.000
119	A	129	LEU	0	-0.012	-0.006	27.434	-0.474	-0.474	0.000	0.000	0.000	0.000
120	A	130	ASP	-1	-0.880	-0.922	27.691	-11.658	-11.658	0.000	0.000	0.000	0.000
121	A	131	ALA	0	0.041	0.023	24.101	-0.474	-0.474	0.000	0.000	0.000	0.000
122	A	132	VAL	0	0.025	-0.004	23.087	-0.799	-0.799	0.000	0.000	0.000	0.000
123	A	133	TYR	0	-0.035	-0.037	23.795	-0.513	-0.513	0.000	0.000	0.000	0.000
124	A	134	TYR	0	0.006	-0.004	18.265	-0.552	-0.552	0.000	0.000	0.000	0.000
125	A	135	LEU	0	-0.006	-0.007	17.987	-0.727	-0.727	0.000	0.000	0.000	0.000
126	A	136	HIS	0	-0.064	-0.049	19.645	-0.369	-0.369	0.000	0.000	0.000	0.000
127	A	137	ARG	1	0.924	0.981	21.886	12.443	12.443	0.000	0.000	0.000	0.000
128	A	138	MET	0	-0.033	-0.005	15.872	-0.633	-0.633	0.000	0.000	0.000	0.000
129	A	139	GLY	0	-0.067	-0.034	16.286	-1.354	-1.354	0.000	0.000	0.000	0.000
130	A	140	ILE	0	-0.067	-0.027	14.473	-0.552	-0.552	0.000	0.000	0.000	0.000
131	A	141	VAL	0	-0.024	-0.018	17.617	0.978	0.978	0.000	0.000	0.000	0.000
132	A	142	HIS	0	0.010	-0.002	18.979	-0.650	-0.650	0.000	0.000	0.000	0.000
133	A	143	ARG	1	0.868	0.919	17.756	15.989	15.989	0.000	0.000	0.000	0.000
134	A	144	ASP	-1	-0.823	-0.882	22.401	-12.838	-12.838	0.000	0.000	0.000	0.000
135	A	145	LEU	0	-0.024	-0.002	23.985	0.145	0.145	0.000	0.000	0.000	0.000
136	A	146	LYS	1	0.819	0.894	25.262	12.806	12.806	0.000	0.000	0.000	0.000
137	A	147	PRO	0	0.059	0.035	28.777	-0.284	-0.284	0.000	0.000	0.000	0.000
138	A	148	GLU	-1	-0.791	-0.896	29.537	-10.252	-10.252	0.000	0.000	0.000	0.000
139	A	149	ASN	0	-0.022	0.009	24.447	0.078	0.078	0.000	0.000	0.000	0.000
140	A	150	LEU	0	-0.006	0.017	26.324	-0.407	-0.407	0.000	0.000	0.000	0.000
141	A	151	LEU	0	0.024	0.017	25.983	0.390	0.390	0.000	0.000	0.000	0.000
142	A	152	TYR	0	0.021	0.013	29.335	-0.078	-0.078	0.000	0.000	0.000	0.000
143	A	153	TYR	0	-0.022	-0.018	26.221	-0.313	-0.313	0.000	0.000	0.000	0.000
144	A	154	SER	0	-0.011	-0.010	29.602	-0.072	-0.072	0.000	0.000	0.000	0.000
145	A	155	GLN	0	0.016	-0.028	32.674	0.220	0.220	0.000	0.000	0.000	0.000
146	A	156	ASP	-1	-0.866	-0.903	36.044	-8.011	-8.011	0.000	0.000	0.000	0.000
147	A	157	GLU	-1	-0.910	-0.949	37.532	-7.511	-7.511	0.000	0.000	0.000	0.000
148	A	158	GLU	-1	-0.968	-0.981	38.517	-7.878	-7.878	0.000	0.000	0.000	0.000
149	A	159	SER	0	-0.085	-0.024	32.734	-0.339	-0.339	0.000	0.000	0.000	0.000
150	A	160	LYS	1	0.785	0.882	26.906	11.546	11.546	0.000	0.000	0.000	0.000
151	A	161	ILE	0	0.001	-0.003	29.634	-0.069	-0.069	0.000	0.000	0.000	0.000
152	A	162	MET	0	-0.043	-0.007	24.194	-0.110	-0.110	0.000	0.000	0.000	0.000
153	A	163	ILE	0	-0.023	-0.015	22.708	0.213	0.213	0.000	0.000	0.000	0.000
154	A	164	SER	-1	-0.924	-0.970	21.298	-15.137	-15.137	0.000	0.000	0.000	0.000
155	A	185	PRO	1	0.874	0.911	29.965	10.365	10.365	0.000	0.000	0.000	0.000
156	A	186	GLY	0	0.110	0.050	31.760	-0.099	-0.099	0.000	0.000	0.000	0.000
157	A	187	TYR	0	-0.021	-0.023	29.885	0.203	0.203	0.000	0.000	0.000	0.000
158	A	188	VAL	0	-0.030	0.003	28.093	-0.233	-0.233	0.000	0.000	0.000	0.000
159	A	189	ALA	0	0.057	0.031	29.449	0.293	0.293	0.000	0.000	0.000	0.000
160	A	190	PRO	0	0.047	0.020	31.166	-0.157	-0.157	0.000	0.000	0.000	0.000
161	A	191	GLU	-1	-0.795	-0.886	29.295	-10.490	-10.490	0.000	0.000	0.000	0.000
162	A	192	VAL	0	-0.025	-0.015	26.608	-0.169	-0.169	0.000	0.000	0.000	0.000
163	A	193	LEU	0	0.023	0.028	29.107	-0.101	-0.101	0.000	0.000	0.000	0.000
164	A	194	ALA	0	-0.047	-0.014	32.169	0.158	0.158	0.000	0.000	0.000	0.000
165	A	195	GLN	0	-0.085	-0.047	29.427	-0.205	-0.205	0.000	0.000	0.000	0.000
166	A	196	LYS	1	0.933	0.979	29.332	9.517	9.517	0.000	0.000	0.000	0.000
167	A	197	PRO	0	-0.017	-0.006	24.802	-0.294	-0.294	0.000	0.000	0.000	0.000
168	A	198	TYR	0	0.020	0.009	18.155	0.163	0.163	0.000	0.000	0.000	0.000
169	A	199	SER	0	0.026	0.004	23.846	-0.318	-0.318	0.000	0.000	0.000	0.000
170	A	200	LYS	1	0.926	0.947	20.929	14.554	14.554	0.000	0.000	0.000	0.000
171	A	201	ALA	0	0.075	0.043	25.094	0.110	0.110	0.000	0.000	0.000	0.000
172	A	202	VAL	0	0.020	0.018	25.286	0.332	0.332	0.000	0.000	0.000	0.000
173	A	203	ASP	-1	-0.740	-0.841	23.163	-13.787	-13.787	0.000	0.000	0.000	0.000
174	A	204	CYS	0	-0.038	-0.016	26.606	0.153	0.153	0.000	0.000	0.000	0.000
175	A	205	TRP	0	0.048	0.039	29.921	0.340	0.340	0.000	0.000	0.000	0.000
176	A	206	SER	0	-0.028	-0.023	28.200	0.232	0.232	0.000	0.000	0.000	0.000
177	A	207	ILE	0	-0.011	-0.016	27.754	0.168	0.168	0.000	0.000	0.000	0.000
178	A	208	GLY	0	0.038	0.021	31.314	0.272	0.272	0.000	0.000	0.000	0.000
179	A	209	VAL	0	0.037	0.009	33.034	0.284	0.284	0.000	0.000	0.000	0.000
180	A	210	ILE	0	-0.051	-0.025	29.296	0.185	0.185	0.000	0.000	0.000	0.000
181	A	211	ALA	0	-0.006	-0.014	33.969	0.220	0.220	0.000	0.000	0.000	0.000
182	A	212	TYR	0	0.010	-0.007	36.706	0.166	0.166	0.000	0.000	0.000	0.000
183	A	213	ILE	0	0.001	0.009	34.901	0.181	0.181	0.000	0.000	0.000	0.000
184	A	214	LEU	0	-0.057	-0.029	34.553	0.175	0.175	0.000	0.000	0.000	0.000
185	A	215	LEU	0	0.002	0.016	38.746	0.149	0.149	0.000	0.000	0.000	0.000
186	A	216	CYS	0	-0.024	0.017	41.895	0.174	0.174	0.000	0.000	0.000	0.000
187	A	217	GLY	0	0.008	-0.001	40.937	0.133	0.133	0.000	0.000	0.000	0.000
188	A	218	TYR	0	-0.077	-0.091	40.848	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	219	PRO	0	-0.001	-0.014	37.117	-0.099	-0.099	0.000	0.000	0.000	0.000
190	A	220	PRO	0	-0.002	0.010	37.322	0.149	0.149	0.000	0.000	0.000	0.000
191	A	221	PHE	0	0.013	-0.010	36.590	0.098	0.098	0.000	0.000	0.000	0.000
192	A	222	TYR	0	-0.038	-0.024	38.586	-0.156	-0.156	0.000	0.000	0.000	0.000
193	A	223	ASP	-1	-0.938	-0.969	39.055	-8.153	-8.153	0.000	0.000	0.000	0.000
194	A	224	GLU	-1	-0.775	-0.854	41.069	-7.223	-7.223	0.000	0.000	0.000	0.000
195	A	225	ASN	0	-0.003	-0.019	40.813	-0.164	-0.164	0.000	0.000	0.000	0.000
196	A	226	ASP	-1	-0.831	-0.917	34.516	-9.278	-9.278	0.000	0.000	0.000	0.000
197	A	227	SER	0	-0.044	-0.036	37.733	-0.137	-0.137	0.000	0.000	0.000	0.000
198	A	228	LYS	1	0.783	0.870	39.551	7.418	7.418	0.000	0.000	0.000	0.000
199	A	229	LEU	0	0.019	0.025	36.050	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	230	PHE	0	0.003	-0.009	33.481	-0.137	-0.137	0.000	0.000	0.000	0.000
201	A	231	GLU	-1	-0.835	-0.913	37.000	-7.953	-7.953	0.000	0.000	0.000	0.000
202	A	232	GLN	0	0.059	0.034	40.181	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	233	ILE	0	0.019	0.022	34.120	0.011	0.011	0.000	0.000	0.000	0.000
204	A	234	LEU	0	-0.048	-0.020	35.591	-0.072	-0.072	0.000	0.000	0.000	0.000
205	A	235	LYS	1	0.752	0.860	37.909	7.767	7.767	0.000	0.000	0.000	0.000
206	A	236	ALA	0	-0.029	-0.013	38.365	0.066	0.066	0.000	0.000	0.000	0.000
207	A	237	GLU	-1	-0.944	-0.966	39.798	-7.120	-7.120	0.000	0.000	0.000	0.000
208	A	238	TYR	0	-0.018	-0.011	40.494	-0.075	-0.075	0.000	0.000	0.000	0.000
209	A	239	GLU	-1	-0.904	-0.947	43.564	-6.428	-6.428	0.000	0.000	0.000	0.000
210	A	240	PHE	0	-0.032	-0.025	42.630	-0.169	-0.169	0.000	0.000	0.000	0.000
211	A	241	ASP	-1	-0.786	-0.866	46.774	-6.835	-6.835	0.000	0.000	0.000	0.000
212	A	242	SER	0	-0.027	-0.019	49.494	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	243	PRO	0	-0.049	-0.037	52.579	0.001	0.001	0.000	0.000	0.000	0.000
214	A	244	TYR	0	-0.044	-0.035	47.840	0.023	0.023	0.000	0.000	0.000	0.000
215	A	245	TRP	0	0.041	0.016	42.027	-0.115	-0.115	0.000	0.000	0.000	0.000
216	A	246	ASP	-1	-0.832	-0.888	49.021	-6.059	-6.059	0.000	0.000	0.000	0.000
217	A	247	ASP	-1	-0.846	-0.909	51.035	-6.038	-6.038	0.000	0.000	0.000	0.000
218	A	248	ILE	0	-0.056	-0.008	45.317	-0.062	-0.062	0.000	0.000	0.000	0.000
219	A	249	SER	0	-0.005	-0.041	46.421	0.070	0.070	0.000	0.000	0.000	0.000
220	A	250	ASP	-1	-0.881	-0.950	47.166	-6.502	-6.502	0.000	0.000	0.000	0.000
221	A	251	SER	0	-0.046	-0.037	45.145	-0.162	-0.162	0.000	0.000	0.000	0.000
222	A	252	ALA	0	0.034	0.021	42.638	-0.200	-0.200	0.000	0.000	0.000	0.000
223	A	253	LYS	1	0.881	0.936	42.343	6.399	6.399	0.000	0.000	0.000	0.000
224	A	254	ASP	-1	-0.906	-0.950	43.588	-7.531	-7.531	0.000	0.000	0.000	0.000
225	A	255	PHE	0	-0.014	0.001	35.375	-0.236	-0.236	0.000	0.000	0.000	0.000
226	A	256	ILE	0	0.003	-0.002	38.553	-0.242	-0.242	0.000	0.000	0.000	0.000
227	A	257	ARG	1	0.967	0.989	38.862	6.874	6.874	0.000	0.000	0.000	0.000
228	A	258	ASN	0	-0.051	-0.030	38.531	-0.152	-0.152	0.000	0.000	0.000	0.000
229	A	259	LEU	0	-0.031	-0.003	32.816	-0.270	-0.270	0.000	0.000	0.000	0.000
230	A	260	MET	0	-0.069	-0.027	34.708	-0.312	-0.312	0.000	0.000	0.000	0.000
231	A	261	GLU	-1	-0.753	-0.855	36.939	-7.874	-7.874	0.000	0.000	0.000	0.000
232	A	262	LYS	1	0.895	0.936	36.192	7.943	7.943	0.000	0.000	0.000	0.000
233	A	263	ASP	-1	-0.870	-0.935	35.875	-9.165	-9.165	0.000	0.000	0.000	0.000
234	A	264	PRO	0	-0.026	-0.020	31.108	0.015	0.015	0.000	0.000	0.000	0.000
235	A	265	ASN	0	-0.087	-0.056	32.808	-0.400	-0.400	0.000	0.000	0.000	0.000
236	A	266	LYS	1	0.806	0.901	34.577	8.037	8.037	0.000	0.000	0.000	0.000
237	A	267	ARG	1	0.695	0.823	30.991	10.052	10.052	0.000	0.000	0.000	0.000
238	A	268	TYR	0	-0.009	0.003	34.236	-0.177	-0.177	0.000	0.000	0.000	0.000
239	A	269	THR	0	0.025	-0.019	30.169	-0.323	-0.323	0.000	0.000	0.000	0.000
240	A	270	CYS	0	0.012	-0.007	26.959	0.306	0.306	0.000	0.000	0.000	0.000
241	A	271	GLU	-1	-0.826	-0.871	30.287	-9.903	-9.903	0.000	0.000	0.000	0.000
242	A	272	GLN	0	0.027	0.018	31.809	0.061	0.061	0.000	0.000	0.000	0.000
243	A	273	ALA	0	0.028	0.020	33.321	0.264	0.264	0.000	0.000	0.000	0.000
244	A	274	ALA	0	0.007	-0.005	32.461	0.210	0.210	0.000	0.000	0.000	0.000
245	A	275	ARG	1	0.849	0.904	34.546	9.149	9.149	0.000	0.000	0.000	0.000
246	A	276	HIS	0	0.005	0.015	37.652	0.161	0.161	0.000	0.000	0.000	0.000
247	A	277	PRO	0	0.031	0.003	39.822	-0.046	-0.046	0.000	0.000	0.000	0.000
248	A	278	TRP	0	-0.030	0.000	37.966	0.016	0.016	0.000	0.000	0.000	0.000
249	A	279	ILE	0	-0.063	-0.009	35.454	-0.086	-0.086	0.000	0.000	0.000	0.000
250	A	280	ALA	0	-0.007	-0.010	38.394	-0.052	-0.052	0.000	0.000	0.000	0.000
251	A	281	GLY	0	-0.026	-0.007	40.055	0.132	0.132	0.000	0.000	0.000	0.000
252	A	282	ASP	-1	-0.874	-0.929	43.689	-6.831	-6.831	0.000	0.000	0.000	0.000
253	A	283	THR	0	-0.061	-0.037	44.894	0.088	0.088	0.000	0.000	0.000	0.000
254	A	284	ALA	0	0.023	0.034	43.145	0.073	0.073	0.000	0.000	0.000	0.000
255	A	285	LEU	0	0.016	0.002	45.287	0.108	0.108	0.000	0.000	0.000	0.000
256	A	286	ASN	0	-0.002	-0.022	46.671	-0.243	-0.243	0.000	0.000	0.000	0.000
257	A	287	LYS	1	0.837	0.908	48.778	6.135	6.135	0.000	0.000	0.000	0.000
258	A	288	ASN	0	0.004	0.000	48.678	-0.273	-0.273	0.000	0.000	0.000	0.000
259	A	289	ILE	0	0.017	0.004	44.390	0.125	0.125	0.000	0.000	0.000	0.000
260	A	290	HIS	0	-0.042	-0.002	44.796	0.099	0.099	0.000	0.000	0.000	0.000
261	A	291	GLU	-1	-0.923	-0.944	46.911	-6.185	-6.185	0.000	0.000	0.000	0.000
262	A	292	SER	0	0.027	0.008	48.716	-0.088	-0.088	0.000	0.000	0.000	0.000
263	A	293	VAL	0	0.052	0.025	42.446	-0.080	-0.080	0.000	0.000	0.000	0.000
264	A	294	SER	0	0.029	-0.012	43.971	-0.213	-0.213	0.000	0.000	0.000	0.000
265	A	295	ALA	0	-0.052	-0.022	45.114	-0.046	-0.046	0.000	0.000	0.000	0.000
266	A	296	GLN	0	-0.017	0.027	44.267	-0.062	-0.062	0.000	0.000	0.000	0.000
267	A	297	ILE	0	0.058	0.039	39.292	-0.110	-0.110	0.000	0.000	0.000	0.000
268	A	298	ARG	1	0.896	0.943	41.319	6.896	6.896	0.000	0.000	0.000	0.000
269	A	299	LYS	1	0.823	0.921	43.594	6.950	6.950	0.000	0.000	0.000	0.000
270	A	300	ASN	0	-0.042	-0.030	40.167	-0.041	-0.041	0.000	0.000	0.000	0.000
271	A	301	PHE	0	0.009	-0.002	35.885	-0.182	-0.182	0.000	0.000	0.000	0.000
272	A	302	ALA	0	-0.009	0.011	38.314	-0.091	-0.091	0.000	0.000	0.000	0.000
273	A	303	LYS	1	0.902	0.947	36.062	8.399	8.399	0.000	0.000	0.000	0.000
274	A	304	SER	0	0.009	-0.025	33.010	-0.213	-0.213	0.000	0.000	0.000	0.000
275	A	305	LYS	1	0.883	0.923	24.893	12.577	12.577	0.000	0.000	0.000	0.000
276	A	306	TRP	0	-0.034	-0.019	24.286	-0.397	-0.397	0.000	0.000	0.000	0.000
277	A	307	ARG	1	0.832	0.862	30.140	8.994	8.994	0.000	0.000	0.000	0.000
278	A	308	GLN	0	-0.053	-0.022	31.028	0.166	0.166	0.000	0.000	0.000	0.000
279	A	309	ALA	0	0.012	0.010	27.211	-0.046	-0.046	0.000	0.000	0.000	0.000
280	A	310	PHE	0	-0.007	0.003	29.245	-0.128	-0.128	0.000	0.000	0.000	0.000
281	A	311	ASN	0	-0.058	-0.045	31.143	0.134	0.134	0.000	0.000	0.000	0.000
282	A	312	ALA	0	-0.056	-0.005	29.990	0.134	0.134	0.000	0.000	0.000	0.000
283	A	313	THR	-1	-0.957	-0.967	29.492	-10.277	-10.277	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:SER)