FMO DATABASE

FMODB ID: V5971

Calculation Name: 4FGB-A-Xray372

Preferred Name: CaM kinase I alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4FGB

Chain ID: A

ChEMBL ID: CHEMBL2493

UniProt ID: Q14012

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4181605.167312
FMO2-HF: Nuclear repulsion	4068683.613648
FMO2-HF: Total energy	-112921.553664
FMO2-MP2: Total energy	-113251.718642

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:10:TRP)

Summations of interaction energy for fragment #1(A:10:TRP)

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.
-25.811	-12.416	19.529	-9.085	-23.839	0.005

Interaction energy analysis for fragmet #1(A:10:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.017

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	12	GLN	0	-0.046	-0.030	2.021	0.179	1.325	2.412	-1.431	-2.127	0.002
4	A	13	ALA	0	-0.011	-0.013	5.583	0.991	0.991	0.000	0.000	0.000	0.000
5	A	14	GLU	-1	-0.942	-0.950	8.844	-1.570	-1.570	0.000	0.000	0.000	0.000
6	A	15	ASP	-1	-0.889	-0.971	11.471	-0.673	-0.673	0.000	0.000	0.000	0.000
7	A	16	ILE	0	-0.006	0.002	10.018	0.077	0.077	0.000	0.000	0.000	0.000
8	A	17	ARG	1	0.949	0.973	12.849	0.672	0.672	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.979	-0.981	14.786	-0.252	-0.252	0.000	0.000	0.000	0.000
10	A	19	ILE	0	-0.070	-0.022	10.672	0.036	0.036	0.000	0.000	0.000	0.000
11	A	20	TYR	0	0.019	0.000	9.626	0.113	0.113	0.000	0.000	0.000	0.000
12	A	21	ASP	-1	-0.876	-0.922	15.416	-0.179	-0.179	0.000	0.000	0.000	0.000
13	A	22	PHE	0	-0.018	-0.035	14.410	0.024	0.024	0.000	0.000	0.000	0.000
14	A	23	ARG	1	0.810	0.895	19.472	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	24	ASP	-1	-0.844	-0.908	22.408	-0.073	-0.073	0.000	0.000	0.000	0.000
16	A	25	VAL	0	-0.041	-0.038	19.687	0.026	0.026	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.063	-0.038	18.670	0.012	0.012	0.000	0.000	0.000	0.000
18	A	27	GLY	0	0.061	0.024	19.768	0.009	0.009	0.000	0.000	0.000	0.000
19	A	28	THR	0	-0.030	-0.004	18.132	0.006	0.006	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.044	0.029	16.658	0.031	0.031	0.000	0.000	0.000	0.000
21	A	30	ALA	0	-0.006	-0.007	16.179	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	31	PHE	0	-0.049	-0.042	12.908	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	32	SER	0	-0.024	-0.028	12.298	-0.051	-0.051	0.000	0.000	0.000	0.000
24	A	33	GLU	-1	-0.901	-0.940	13.866	-0.130	-0.130	0.000	0.000	0.000	0.000
25	A	34	VAL	0	0.022	0.017	14.162	0.006	0.006	0.000	0.000	0.000	0.000
26	A	35	ILE	0	0.015	0.022	15.961	-0.030	-0.030	0.000	0.000	0.000	0.000
27	A	36	LEU	0	-0.007	0.010	16.796	0.046	0.046	0.000	0.000	0.000	0.000
28	A	37	ALA	0	-0.011	-0.026	15.497	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	38	GLU	-1	-0.921	-0.939	17.567	0.111	0.111	0.000	0.000	0.000	0.000
30	A	39	ASP	-1	-0.884	-0.954	13.059	0.164	0.164	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.943	0.973	15.953	0.203	0.203	0.000	0.000	0.000	0.000
32	A	41	ARG	1	0.890	0.940	16.446	0.004	0.004	0.000	0.000	0.000	0.000
33	A	42	THR	0	-0.066	-0.025	15.035	0.038	0.038	0.000	0.000	0.000	0.000
34	A	43	GLN	0	-0.024	-0.012	17.908	0.020	0.020	0.000	0.000	0.000	0.000
35	A	44	LYS	1	0.948	0.990	15.410	-0.298	-0.298	0.000	0.000	0.000	0.000
36	A	45	LEU	0	0.014	0.003	16.923	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	46	VAL	0	-0.026	-0.022	13.250	0.039	0.039	0.000	0.000	0.000	0.000
38	A	47	ALA	0	0.043	0.028	14.993	-0.074	-0.074	0.000	0.000	0.000	0.000
39	A	48	ILE	0	-0.016	0.000	11.213	0.091	0.091	0.000	0.000	0.000	0.000
40	A	49	LYS	1	0.851	0.928	10.010	-0.476	-0.476	0.000	0.000	0.000	0.000
41	A	50	CYS	0	-0.037	0.009	9.952	0.003	0.003	0.000	0.000	0.000	0.000
42	A	51	ILE	0	0.028	0.003	5.913	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	52	ALA	0	0.032	0.009	8.718	-0.339	-0.339	0.000	0.000	0.000	0.000
44	A	53	LYS	1	0.911	0.970	6.910	1.305	1.305	0.000	0.000	0.000	0.000
45	A	62	SER	0	0.014	-0.006	7.114	-0.082	-0.082	0.000	0.000	0.000	0.000
46	A	63	MET	0	0.027	0.013	6.057	0.073	0.073	0.000	0.000	0.000	0.000
47	A	64	GLU	-1	-0.948	-0.980	2.236	0.568	1.019	4.002	-1.519	-2.934	0.006
48	A	65	ASN	0	0.070	0.031	2.922	0.422	0.456	0.384	0.874	-1.291	-0.009
49	A	66	GLU	-1	-0.914	-0.959	5.590	0.329	0.329	0.000	0.000	0.000	0.000
50	A	67	ILE	0	0.012	0.001	2.411	-1.830	-0.372	1.746	-0.749	-2.454	0.007
51	A	68	ALA	0	0.003	0.013	2.648	-1.810	-0.037	0.521	-0.844	-1.450	-0.002
52	A	69	VAL	0	-0.039	-0.030	3.137	0.550	0.304	0.064	0.383	-0.201	0.000
53	A	70	LEU	0	0.003	-0.014	6.256	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	71	HIS	0	-0.022	0.015	4.700	-0.441	-0.137	-0.001	-0.028	-0.275	0.000
55	A	72	LYS	1	0.836	0.922	6.688	-1.032	-1.032	0.000	0.000	0.000	0.000
56	A	73	ILE	0	-0.018	0.019	9.150	-0.125	-0.125	0.000	0.000	0.000	0.000
57	A	74	LYS	1	0.926	0.954	11.390	-0.728	-0.728	0.000	0.000	0.000	0.000
58	A	75	HIS	0	0.036	0.009	14.636	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	76	PRO	0	-0.052	-0.011	17.640	0.014	0.014	0.000	0.000	0.000	0.000
60	A	77	ASN	0	0.067	0.021	20.149	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	78	ILE	0	-0.043	0.008	14.231	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	79	VAL	0	-0.020	0.010	13.475	0.020	0.020	0.000	0.000	0.000	0.000
63	A	80	ALA	0	-0.025	-0.009	12.538	0.064	0.064	0.000	0.000	0.000	0.000
64	A	81	LEU	0	-0.009	-0.008	6.193	0.050	0.050	0.000	0.000	0.000	0.000
65	A	82	ASP	-1	-0.928	-0.956	8.540	0.843	0.843	0.000	0.000	0.000	0.000
66	A	83	ASP	-1	-0.870	-0.969	4.137	0.956	1.033	-0.001	-0.018	-0.058	0.000
67	A	84	ILE	0	-0.036	-0.010	2.329	-4.733	-1.692	6.879	-2.311	-7.609	0.018
68	A	85	TYR	0	0.021	-0.005	3.156	-2.252	-1.003	0.140	-0.728	-0.662	-0.006
69	A	86	GLU	-1	-0.882	-0.924	2.712	-19.473	-15.332	0.631	-2.031	-2.741	-0.016
70	A	87	SER	0	0.028	-0.012	4.803	0.634	0.690	-0.001	-0.009	-0.046	0.000
71	A	88	GLY	0	0.029	0.019	7.290	0.553	0.553	0.000	0.000	0.000	0.000
72	A	89	GLY	0	-0.019	0.005	7.354	-0.466	-0.466	0.000	0.000	0.000	0.000
73	A	90	HIS	1	0.853	0.907	7.392	1.639	1.639	0.000	0.000	0.000	0.000
74	A	91	LEU	0	0.003	0.027	2.035	-1.117	-1.206	2.753	-0.674	-1.991	0.005
75	A	92	TYR	0	-0.010	-0.022	6.168	0.276	0.276	0.000	0.000	0.000	0.000
76	A	93	LEU	0	0.020	-0.007	5.213	0.509	0.509	0.000	0.000	0.000	0.000
77	A	94	ILE	0	-0.010	0.010	7.665	-0.387	-0.387	0.000	0.000	0.000	0.000
78	A	95	MET	0	-0.018	-0.011	9.792	0.171	0.171	0.000	0.000	0.000	0.000
79	A	96	GLN	0	0.074	0.037	12.458	-0.064	-0.064	0.000	0.000	0.000	0.000
80	A	97	LEU	0	-0.025	-0.001	14.764	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	98	VAL	0	-0.041	-0.031	17.878	0.002	0.002	0.000	0.000	0.000	0.000
82	A	99	SER	0	0.011	-0.012	20.856	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	100	GLY	0	0.012	0.013	24.109	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	101	GLY	0	0.042	0.022	26.094	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	102	GLU	-1	-0.862	-0.948	25.790	0.104	0.104	0.000	0.000	0.000	0.000
86	A	103	LEU	0	-0.015	-0.006	26.691	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	104	PHE	0	0.020	-0.016	28.383	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	105	ASP	-1	-0.808	-0.899	30.333	0.069	0.069	0.000	0.000	0.000	0.000
89	A	106	ARG	1	0.813	0.875	29.679	-0.138	-0.138	0.000	0.000	0.000	0.000
90	A	107	ILE	0	-0.090	-0.040	31.873	0.000	0.000	0.000	0.000	0.000	0.000
91	A	108	VAL	0	-0.003	-0.022	34.521	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	109	GLU	-1	-0.995	-0.985	34.473	0.088	0.088	0.000	0.000	0.000	0.000
93	A	110	LYS	1	0.883	0.964	33.417	-0.114	-0.114	0.000	0.000	0.000	0.000
94	A	111	GLY	0	0.022	0.018	38.167	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	112	PHE	0	-0.087	-0.050	41.037	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	113	TYR	0	0.001	-0.032	34.428	0.009	0.009	0.000	0.000	0.000	0.000
97	A	114	THR	0	-0.001	-0.005	38.437	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	115	GLU	-1	-0.633	-0.774	37.425	0.081	0.081	0.000	0.000	0.000	0.000
99	A	116	ARG	1	0.803	0.876	36.321	-0.092	-0.092	0.000	0.000	0.000	0.000
100	A	117	ASP	-1	-0.820	-0.888	34.803	0.113	0.113	0.000	0.000	0.000	0.000
101	A	118	ALA	0	0.039	0.014	32.912	0.010	0.010	0.000	0.000	0.000	0.000
102	A	119	SER	0	-0.052	-0.045	31.865	0.010	0.010	0.000	0.000	0.000	0.000
103	A	120	ARG	1	0.949	0.956	31.113	-0.143	-0.143	0.000	0.000	0.000	0.000
104	A	121	LEU	0	-0.023	-0.006	28.684	0.015	0.015	0.000	0.000	0.000	0.000
105	A	122	ILE	0	0.040	0.016	27.247	0.014	0.014	0.000	0.000	0.000	0.000
106	A	123	PHE	0	-0.011	-0.003	26.963	0.013	0.013	0.000	0.000	0.000	0.000
107	A	124	GLN	0	0.014	0.014	24.706	0.027	0.027	0.000	0.000	0.000	0.000
108	A	125	VAL	0	0.033	0.029	22.246	0.023	0.023	0.000	0.000	0.000	0.000
109	A	126	LEU	0	-0.013	-0.013	22.294	0.016	0.016	0.000	0.000	0.000	0.000
110	A	127	ASP	-1	-0.897	-0.959	23.097	0.279	0.279	0.000	0.000	0.000	0.000
111	A	128	ALA	0	0.041	0.022	19.068	0.021	0.021	0.000	0.000	0.000	0.000
112	A	129	VAL	0	0.010	-0.016	18.358	0.029	0.029	0.000	0.000	0.000	0.000
113	A	130	LYS	1	0.868	0.938	19.220	-0.230	-0.230	0.000	0.000	0.000	0.000
114	A	131	TYR	0	0.043	0.039	14.076	0.031	0.031	0.000	0.000	0.000	0.000
115	A	132	LEU	0	0.010	-0.003	13.236	0.024	0.024	0.000	0.000	0.000	0.000
116	A	133	HIS	1	0.765	0.856	15.284	-0.221	-0.221	0.000	0.000	0.000	0.000
117	A	134	ASP	-1	-0.902	-0.945	17.991	0.263	0.263	0.000	0.000	0.000	0.000
118	A	135	LEU	0	-0.101	-0.047	12.210	0.007	0.007	0.000	0.000	0.000	0.000
119	A	136	GLY	0	-0.082	-0.037	13.198	0.023	0.023	0.000	0.000	0.000	0.000
120	A	137	ILE	0	-0.013	0.006	10.942	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	138	VAL	0	-0.041	-0.041	13.358	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	139	HIS	0	-0.004	0.011	14.338	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	140	ARG	1	0.748	0.885	11.666	-0.190	-0.190	0.000	0.000	0.000	0.000
124	A	141	ASP	-1	-0.779	-0.917	16.537	0.079	0.079	0.000	0.000	0.000	0.000
125	A	142	LEU	0	-0.058	-0.009	18.317	0.014	0.014	0.000	0.000	0.000	0.000
126	A	143	LYS	1	0.886	0.936	20.131	-0.107	-0.107	0.000	0.000	0.000	0.000
127	A	144	PRO	0	0.021	0.001	22.671	0.020	0.020	0.000	0.000	0.000	0.000
128	A	145	GLU	-1	-0.761	-0.864	21.915	0.088	0.088	0.000	0.000	0.000	0.000
129	A	146	ASN	0	-0.147	-0.066	18.372	0.009	0.009	0.000	0.000	0.000	0.000
130	A	147	LEU	0	-0.061	-0.021	20.194	0.037	0.037	0.000	0.000	0.000	0.000
131	A	148	LEU	0	0.044	0.029	21.000	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	149	TYR	0	-0.016	0.004	23.418	0.022	0.022	0.000	0.000	0.000	0.000
133	A	150	TYR	0	-0.084	-0.048	20.278	0.018	0.018	0.000	0.000	0.000	0.000
134	A	151	SER	0	-0.033	-0.023	23.847	0.006	0.006	0.000	0.000	0.000	0.000
135	A	152	LEU	0	0.031	-0.001	26.560	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	153	ASP	-1	-0.845	-0.900	29.723	0.154	0.154	0.000	0.000	0.000	0.000
137	A	154	GLU	-1	-0.920	-0.961	31.517	0.115	0.115	0.000	0.000	0.000	0.000
138	A	155	ASP	-1	-0.998	-0.993	31.847	0.154	0.154	0.000	0.000	0.000	0.000
139	A	156	SER	0	-0.041	0.003	26.964	0.015	0.015	0.000	0.000	0.000	0.000
140	A	157	LYS	1	0.780	0.907	21.101	-0.330	-0.330	0.000	0.000	0.000	0.000
141	A	158	ILE	0	0.002	-0.013	23.990	0.003	0.003	0.000	0.000	0.000	0.000
142	A	159	MET	0	-0.027	-0.025	18.466	0.016	0.016	0.000	0.000	0.000	0.000
143	A	160	ILE	0	-0.016	-0.002	16.655	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	161	SER	0	-0.022	-0.032	16.983	0.052	0.052	0.000	0.000	0.000	0.000
145	A	162	ASP	-1	-0.693	-0.841	13.790	0.329	0.329	0.000	0.000	0.000	0.000
146	A	163	PHE	0	-0.079	-0.060	11.189	0.035	0.035	0.000	0.000	0.000	0.000
147	A	164	GLY	0	0.110	0.052	13.022	-0.032	-0.032	0.000	0.000	0.000	0.000
148	A	165	LEU	0	-0.043	-0.025	7.125	0.031	0.031	0.000	0.000	0.000	0.000
149	A	166	SER	0	0.127	0.030	9.359	-0.074	-0.074	0.000	0.000	0.000	0.000
150	A	167	LYS	1	0.867	0.965	10.742	0.295	0.295	0.000	0.000	0.000	0.000
151	A	168	MET	0	-0.031	-0.013	12.639	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	169	GLU	-1	-0.852	-0.948	15.026	0.060	0.060	0.000	0.000	0.000	0.000
153	A	170	ASP	-1	-0.927	-0.963	14.869	-0.218	-0.218	0.000	0.000	0.000	0.000
154	A	171	PRO	0	0.064	0.028	17.588	0.008	0.008	0.000	0.000	0.000	0.000
155	A	172	GLY	0	-0.035	-0.017	20.234	0.007	0.007	0.000	0.000	0.000	0.000
156	A	173	SER	0	-0.031	-0.034	15.967	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	174	VAL	0	0.020	0.051	19.129	0.019	0.019	0.000	0.000	0.000	0.000
158	A	175	LEU	0	-0.002	-0.003	21.460	0.011	0.011	0.000	0.000	0.000	0.000
159	A	176	SER	0	-0.016	-0.001	20.965	0.008	0.008	0.000	0.000	0.000	0.000
160	A	177	THR	0	-0.024	-0.034	20.495	0.013	0.013	0.000	0.000	0.000	0.000
161	A	178	ALA	0	-0.039	-0.026	22.657	0.009	0.009	0.000	0.000	0.000	0.000
162	A	179	CYS	0	-0.067	-0.050	25.890	0.002	0.002	0.000	0.000	0.000	0.000
163	A	180	GLY	0	0.003	0.034	24.980	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	181	THR	0	0.037	0.010	25.495	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	182	PRO	0	0.032	0.011	26.601	0.012	0.012	0.000	0.000	0.000	0.000
166	A	183	GLY	0	0.011	0.007	28.331	0.004	0.004	0.000	0.000	0.000	0.000
167	A	184	TYR	0	0.016	-0.002	24.861	0.006	0.006	0.000	0.000	0.000	0.000
168	A	185	VAL	0	-0.031	0.004	23.539	0.013	0.013	0.000	0.000	0.000	0.000
169	A	186	ALA	0	0.007	0.004	24.526	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	187	PRO	0	0.032	0.017	26.393	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	188	GLU	-1	-0.757	-0.882	25.562	0.051	0.051	0.000	0.000	0.000	0.000
172	A	189	VAL	0	-0.009	0.001	22.025	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	190	LEU	0	0.056	0.032	24.445	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	191	ALA	0	-0.093	-0.030	27.259	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	192	GLN	0	-0.046	-0.033	24.185	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	193	LYS	1	0.912	0.968	25.161	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	194	PRO	0	-0.028	-0.015	21.132	0.002	0.002	0.000	0.000	0.000	0.000
178	A	195	TYR	0	0.076	0.041	18.201	0.005	0.005	0.000	0.000	0.000	0.000
179	A	196	SER	0	0.016	0.002	20.118	0.006	0.006	0.000	0.000	0.000	0.000
180	A	197	LYS	1	0.965	0.976	18.522	-0.212	-0.212	0.000	0.000	0.000	0.000
181	A	198	ALA	0	0.054	0.030	21.010	0.007	0.007	0.000	0.000	0.000	0.000
182	A	199	VAL	0	-0.014	0.011	21.051	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	200	ASP	-1	-0.672	-0.805	18.748	0.202	0.202	0.000	0.000	0.000	0.000
184	A	201	CYS	0	-0.008	-0.009	21.991	0.004	0.004	0.000	0.000	0.000	0.000
185	A	202	TRP	0	0.030	0.038	25.380	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	203	SER	0	0.015	-0.003	23.464	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	204	ILE	0	0.007	0.003	23.173	0.000	0.000	0.000	0.000	0.000	0.000
188	A	205	GLY	0	0.017	-0.001	26.543	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	206	VAL	0	0.027	0.006	28.111	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	207	ILE	0	-0.015	-0.013	24.500	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	208	ALA	0	-0.007	-0.017	28.995	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	209	TYR	0	-0.022	-0.058	31.633	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	210	ILE	0	-0.001	0.004	30.100	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	211	LEU	0	-0.049	-0.018	29.564	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	212	LEU	0	-0.009	0.009	33.678	0.000	0.000	0.000	0.000	0.000	0.000
196	A	213	CYS	0	-0.041	0.021	36.799	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	214	GLY	0	-0.005	-0.011	35.854	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	215	TYR	0	-0.032	-0.095	35.912	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	216	PRO	0	0.022	-0.001	32.832	0.006	0.006	0.000	0.000	0.000	0.000
200	A	217	PRO	0	0.007	0.007	32.367	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	218	PHE	0	-0.020	-0.024	31.682	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	219	TYR	0	-0.053	-0.023	34.378	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	220	ASP	-1	-0.842	-0.913	37.052	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	221	GLU	-1	-0.914	-0.958	37.807	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	222	ASN	0	-0.114	-0.062	39.216	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	223	ASP	-1	-0.803	-0.920	33.915	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	224	ALA	0	-0.060	-0.023	35.680	0.002	0.002	0.000	0.000	0.000	0.000
208	A	225	LYS	1	0.955	0.980	37.197	0.004	0.004	0.000	0.000	0.000	0.000
209	A	226	LEU	0	0.042	0.043	32.670	0.005	0.005	0.000	0.000	0.000	0.000
210	A	227	PHE	0	0.010	-0.015	29.362	0.005	0.005	0.000	0.000	0.000	0.000
211	A	228	GLU	-1	-1.009	-0.990	33.831	0.001	0.001	0.000	0.000	0.000	0.000
212	A	229	GLN	0	0.028	0.006	36.260	0.006	0.006	0.000	0.000	0.000	0.000
213	A	230	ILE	0	0.046	0.041	29.789	0.004	0.004	0.000	0.000	0.000	0.000
214	A	231	LEU	0	-0.072	-0.042	30.980	0.005	0.005	0.000	0.000	0.000	0.000
215	A	232	LYS	1	0.833	0.907	33.252	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	233	ALA	0	-0.026	-0.020	33.915	0.002	0.002	0.000	0.000	0.000	0.000
217	A	234	GLU	-1	-1.004	-0.989	35.286	0.024	0.024	0.000	0.000	0.000	0.000
218	A	235	TYR	0	-0.008	-0.007	35.621	0.001	0.001	0.000	0.000	0.000	0.000
219	A	236	GLU	-1	-0.851	-0.908	38.557	0.037	0.037	0.000	0.000	0.000	0.000
220	A	237	PHE	0	-0.052	-0.029	37.480	0.003	0.003	0.000	0.000	0.000	0.000
221	A	238	ASP	-1	-0.814	-0.875	41.573	0.033	0.033	0.000	0.000	0.000	0.000
222	A	239	SER	0	-0.027	-0.018	44.193	0.002	0.002	0.000	0.000	0.000	0.000
223	A	240	PRO	0	-0.046	-0.050	46.702	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	241	TYR	0	-0.047	-0.028	42.357	0.001	0.001	0.000	0.000	0.000	0.000
225	A	242	TRP	0	0.017	0.009	36.751	0.007	0.007	0.000	0.000	0.000	0.000
226	A	243	ASP	-1	-0.860	-0.901	43.616	0.041	0.041	0.000	0.000	0.000	0.000
227	A	244	ASP	-1	-0.990	-0.993	45.496	0.050	0.050	0.000	0.000	0.000	0.000
228	A	245	ILE	0	-0.056	-0.026	39.818	0.005	0.005	0.000	0.000	0.000	0.000
229	A	246	SER	0	-0.075	-0.089	41.156	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	247	ASP	-1	-0.857	-0.944	41.931	0.055	0.055	0.000	0.000	0.000	0.000
231	A	248	SER	0	-0.081	-0.047	39.715	0.002	0.002	0.000	0.000	0.000	0.000
232	A	249	ALA	0	0.082	0.032	37.482	0.003	0.003	0.000	0.000	0.000	0.000
233	A	250	LYS	1	0.932	0.992	37.078	-0.050	-0.050	0.000	0.000	0.000	0.000
234	A	251	ASP	-1	-0.911	-0.951	38.048	0.074	0.074	0.000	0.000	0.000	0.000
235	A	252	PHE	0	0.011	0.008	30.195	0.002	0.002	0.000	0.000	0.000	0.000
236	A	253	ILE	0	0.054	0.028	33.523	0.003	0.003	0.000	0.000	0.000	0.000
237	A	254	ARG	1	0.960	0.991	33.817	-0.054	-0.054	0.000	0.000	0.000	0.000
238	A	255	HIS	1	0.753	0.876	34.203	-0.076	-0.076	0.000	0.000	0.000	0.000
239	A	256	LEU	0	-0.014	0.023	28.373	0.005	0.005	0.000	0.000	0.000	0.000
240	A	257	MET	0	-0.047	-0.013	30.246	0.000	0.000	0.000	0.000	0.000	0.000
241	A	258	GLU	-1	-0.839	-0.909	31.724	0.043	0.043	0.000	0.000	0.000	0.000
242	A	259	LYS	1	0.993	0.975	31.393	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	260	ASP	-1	-0.930	-0.978	31.160	0.045	0.045	0.000	0.000	0.000	0.000
244	A	261	PRO	0	-0.024	-0.018	27.036	0.006	0.006	0.000	0.000	0.000	0.000
245	A	262	GLU	-1	-0.959	-0.969	28.651	0.081	0.081	0.000	0.000	0.000	0.000
246	A	263	LYS	1	0.836	0.921	30.505	-0.039	-0.039	0.000	0.000	0.000	0.000
247	A	264	ARG	1	0.662	0.818	26.263	-0.070	-0.070	0.000	0.000	0.000	0.000
248	A	265	PHE	0	-0.006	-0.008	30.055	0.003	0.003	0.000	0.000	0.000	0.000
249	A	266	THR	0	0.008	-0.024	25.791	0.009	0.009	0.000	0.000	0.000	0.000
250	A	267	CYS	0	0.018	-0.004	22.487	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	268	GLU	-1	-0.857	-0.934	24.895	0.189	0.189	0.000	0.000	0.000	0.000
252	A	269	GLN	0	0.000	0.019	27.578	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	270	ALA	0	0.004	0.008	28.369	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	271	LEU	0	-0.041	-0.033	25.286	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	272	GLN	0	-0.016	-0.014	29.714	0.000	0.000	0.000	0.000	0.000	0.000
256	A	273	HIS	0	-0.059	-0.002	32.824	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	274	PRO	0	0.057	0.020	34.860	0.004	0.004	0.000	0.000	0.000	0.000
258	A	275	TRP	0	-0.030	-0.023	32.698	0.004	0.004	0.000	0.000	0.000	0.000
259	A	276	ILE	0	-0.052	0.017	30.296	0.004	0.004	0.000	0.000	0.000	0.000
260	A	277	ALA	0	-0.004	-0.001	33.434	0.005	0.005	0.000	0.000	0.000	0.000
261	A	278	GLY	0	-0.073	-0.034	34.794	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	279	ASP	-1	-0.875	-0.903	38.141	0.097	0.097	0.000	0.000	0.000	0.000
263	A	280	THR	0	-0.016	-0.017	39.537	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	281	ALA	0	0.023	0.033	37.608	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	282	LEU	0	-0.009	-0.004	39.749	0.000	0.000	0.000	0.000	0.000	0.000
266	A	283	ASP	-1	-0.883	-0.957	41.281	0.086	0.086	0.000	0.000	0.000	0.000
267	A	284	LYS	1	0.910	0.958	43.404	-0.059	-0.059	0.000	0.000	0.000	0.000
268	A	285	ASN	0	0.027	-0.001	42.930	0.005	0.005	0.000	0.000	0.000	0.000
269	A	286	ILE	0	0.037	0.018	39.292	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	287	HIS	0	-0.012	0.012	38.737	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	288	GLN	0	-0.016	0.019	41.340	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	289	SER	0	0.038	0.017	43.371	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	290	VAL	0	0.045	0.033	36.835	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	291	SER	0	-0.007	-0.032	38.293	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	292	GLU	-1	-0.976	-0.984	39.369	0.032	0.032	0.000	0.000	0.000	0.000
276	A	293	GLN	0	-0.035	-0.024	39.192	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	294	ILE	0	0.034	0.047	33.944	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	295	LYS	1	0.906	0.959	36.036	-0.049	-0.049	0.000	0.000	0.000	0.000
279	A	296	LYS	1	0.818	0.924	38.197	-0.035	-0.035	0.000	0.000	0.000	0.000
280	A	297	ASN	0	-0.059	-0.043	34.994	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	298	PHE	0	-0.026	-0.020	31.187	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	299	ALA	0	0.017	0.023	32.114	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:TRP)