FMO DATABASE

FMODB ID: 17MZZ

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	OptHSide
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	-4182802.259716
FMO2-HF: Nuclear repulsion	4069878.682419
FMO2-HF: Total energy	-112923.577297
FMO2-MP2: Total energy	-113253.728792

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.
-32.583	-20.384	22.513	-10.676	-24.036	-0.036

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 : -0.057 / q_NPA : -0.046

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	-0.027	1.945	1.140	2.448	1.980	-1.343	-1.945	-0.001
4	A	13	ALA	0	-0.005	-0.010	5.636	1.208	1.208	0.000	0.000	0.000	0.000
5	A	14	GLU	-1	-0.932	-0.951	8.980	-1.962	-1.962	0.000	0.000	0.000	0.000
6	A	15	ASP	-1	-0.800	-0.880	11.606	-0.598	-0.598	0.000	0.000	0.000	0.000
7	A	16	ILE	0	0.024	0.021	9.899	0.081	0.081	0.000	0.000	0.000	0.000
8	A	17	ARG	1	0.864	0.886	12.976	0.655	0.655	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.960	-0.969	15.350	-0.212	-0.212	0.000	0.000	0.000	0.000
10	A	19	ILE	0	-0.071	-0.018	10.635	0.024	0.024	0.000	0.000	0.000	0.000
11	A	20	TYR	0	0.025	0.003	9.369	0.095	0.095	0.000	0.000	0.000	0.000
12	A	21	ASP	-1	-0.878	-0.927	15.386	-0.096	-0.096	0.000	0.000	0.000	0.000
13	A	22	PHE	0	-0.014	-0.032	14.167	0.048	0.048	0.000	0.000	0.000	0.000
14	A	23	ARG	1	0.805	0.898	19.451	-0.208	-0.208	0.000	0.000	0.000	0.000
15	A	24	ASP	-1	-0.845	-0.909	22.404	0.061	0.061	0.000	0.000	0.000	0.000
16	A	25	VAL	0	-0.043	-0.033	19.511	0.052	0.052	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.056	-0.032	18.451	0.005	0.005	0.000	0.000	0.000	0.000
18	A	27	GLY	0	0.060	0.022	19.457	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	28	THR	0	-0.032	-0.003	17.822	0.031	0.031	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.033	0.022	16.319	0.034	0.034	0.000	0.000	0.000	0.000
21	A	30	ALA	0	-0.009	-0.009	15.852	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	31	PHE	0	-0.053	-0.034	12.672	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	32	SER	0	-0.030	-0.029	11.942	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	33	GLU	-1	-0.904	-0.947	13.398	0.036	0.036	0.000	0.000	0.000	0.000
25	A	34	VAL	0	0.018	0.018	14.112	0.037	0.037	0.000	0.000	0.000	0.000
26	A	35	ILE	0	0.018	0.024	15.596	-0.063	-0.063	0.000	0.000	0.000	0.000
27	A	36	LEU	0	0.000	0.010	16.778	0.089	0.089	0.000	0.000	0.000	0.000
28	A	37	ALA	0	-0.016	-0.024	15.448	-0.081	-0.081	0.000	0.000	0.000	0.000
29	A	38	GLU	-1	-0.885	-0.936	17.532	0.297	0.297	0.000	0.000	0.000	0.000
30	A	39	ASP	-1	-0.858	-0.943	13.632	0.518	0.518	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.870	0.929	16.101	0.099	0.099	0.000	0.000	0.000	0.000
32	A	41	ARG	1	0.896	0.946	16.743	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	42	THR	0	-0.065	-0.029	15.772	0.029	0.029	0.000	0.000	0.000	0.000
34	A	43	GLN	0	-0.059	-0.025	18.679	0.008	0.008	0.000	0.000	0.000	0.000
35	A	44	LYS	1	0.936	0.984	16.108	-0.651	-0.651	0.000	0.000	0.000	0.000
36	A	45	LEU	0	0.012	0.003	17.174	0.011	0.011	0.000	0.000	0.000	0.000
37	A	46	VAL	0	-0.024	-0.026	13.337	0.062	0.062	0.000	0.000	0.000	0.000
38	A	47	ALA	0	0.049	0.032	14.988	-0.130	-0.130	0.000	0.000	0.000	0.000
39	A	48	ILE	0	-0.023	-0.003	11.220	0.182	0.182	0.000	0.000	0.000	0.000
40	A	49	LYS	1	0.810	0.879	9.502	-0.897	-0.897	0.000	0.000	0.000	0.000
41	A	50	CYS	0	-0.033	0.009	9.556	0.062	0.062	0.000	0.000	0.000	0.000
42	A	51	ILE	0	0.036	0.008	5.376	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	52	ALA	0	0.015	0.005	8.440	-0.360	-0.360	0.000	0.000	0.000	0.000
44	A	53	LYS	1	0.950	0.982	6.802	1.046	1.046	0.000	0.000	0.000	0.000
45	A	62	SER	0	-0.020	-0.033	6.902	-0.154	-0.154	0.000	0.000	0.000	0.000
46	A	63	MET	0	-0.014	0.003	5.952	0.039	0.039	0.000	0.000	0.000	0.000
47	A	64	GLU	-1	-0.795	-0.886	2.302	0.395	0.739	3.858	-1.436	-2.766	0.008
48	A	65	ASN	0	-0.037	-0.034	2.996	0.609	0.549	0.234	0.958	-1.131	-0.006
49	A	66	GLU	-1	-0.780	-0.868	5.668	0.632	0.632	0.000	0.000	0.000	0.000
50	A	67	ILE	0	0.018	0.003	2.268	-1.457	-0.553	2.234	-0.653	-2.485	0.006
51	A	68	ALA	0	0.000	0.006	3.034	-1.424	-0.058	0.237	-0.483	-1.120	-0.004
52	A	69	VAL	0	-0.035	-0.026	3.501	-0.013	0.075	0.020	0.045	-0.153	0.000
53	A	70	LEU	0	0.007	-0.004	6.377	-0.073	-0.073	0.000	0.000	0.000	0.000
54	A	71	HIS	0	-0.054	-0.005	3.394	0.991	1.475	0.005	-0.079	-0.411	0.000
55	A	72	LYS	1	0.861	0.928	7.022	-1.331	-1.331	0.000	0.000	0.000	0.000
56	A	73	ILE	0	-0.014	0.017	9.589	-0.219	-0.219	0.000	0.000	0.000	0.000
57	A	74	LYS	1	0.915	0.951	11.695	-1.168	-1.168	0.000	0.000	0.000	0.000
58	A	75	HIS	0	0.036	0.010	14.978	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	76	PRO	0	-0.027	0.004	17.908	0.039	0.039	0.000	0.000	0.000	0.000
60	A	77	ASN	0	0.036	-0.006	20.320	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	78	ILE	0	-0.045	0.007	14.249	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	79	VAL	0	-0.009	0.012	13.426	0.028	0.028	0.000	0.000	0.000	0.000
63	A	80	ALA	0	-0.043	-0.010	12.927	0.095	0.095	0.000	0.000	0.000	0.000
64	A	81	LEU	0	0.017	0.006	6.357	0.007	0.007	0.000	0.000	0.000	0.000
65	A	82	ASP	-1	-0.917	-0.958	8.807	1.771	1.771	0.000	0.000	0.000	0.000
66	A	83	ASP	-1	-0.830	-0.918	4.833	3.877	3.877	0.000	0.000	0.000	0.000
67	A	84	ILE	0	-0.009	0.000	2.518	-5.901	-1.990	3.814	-1.825	-5.901	0.013
68	A	85	TYR	0	0.000	-0.015	3.128	-1.513	-0.313	0.143	-0.697	-0.646	-0.006
69	A	86	GLU	-1	-0.847	-0.909	1.933	-31.723	-29.765	8.015	-4.555	-5.418	-0.051
70	A	87	SER	0	0.023	-0.012	4.807	0.624	0.684	-0.001	-0.010	-0.048	0.000
71	A	88	GLY	0	0.019	0.016	7.112	0.660	0.660	0.000	0.000	0.000	0.000
72	A	89	GLY	0	-0.022	0.004	7.271	-0.516	-0.516	0.000	0.000	0.000	0.000
73	A	90	HIS	1	0.865	0.913	7.471	1.512	1.512	0.000	0.000	0.000	0.000
74	A	91	LEU	0	-0.023	0.019	2.196	-1.814	-1.178	1.974	-0.598	-2.012	0.005
75	A	92	TYR	0	0.011	-0.016	5.858	0.317	0.317	0.000	0.000	0.000	0.000
76	A	93	LEU	0	0.018	-0.007	5.081	0.741	0.741	0.000	0.000	0.000	0.000
77	A	94	ILE	0	-0.020	0.012	7.640	-0.605	-0.605	0.000	0.000	0.000	0.000
78	A	95	MET	0	-0.040	-0.021	9.764	0.315	0.315	0.000	0.000	0.000	0.000
79	A	96	GLN	0	0.062	0.026	12.430	-0.147	-0.147	0.000	0.000	0.000	0.000
80	A	97	LEU	0	-0.032	-0.007	15.092	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	98	VAL	0	-0.047	-0.037	17.973	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	99	SER	0	0.030	-0.001	20.988	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	100	GLY	0	0.018	0.019	24.211	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	101	GLY	0	0.039	0.021	26.021	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	102	GLU	-1	-0.846	-0.940	25.534	0.278	0.278	0.000	0.000	0.000	0.000
86	A	103	LEU	0	-0.015	-0.007	26.564	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	104	PHE	0	0.026	-0.016	28.270	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	105	ASP	-1	-0.822	-0.905	30.352	0.191	0.191	0.000	0.000	0.000	0.000
89	A	106	ARG	1	0.751	0.850	29.563	-0.277	-0.277	0.000	0.000	0.000	0.000
90	A	107	ILE	0	-0.072	-0.030	31.768	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	108	VAL	0	-0.019	-0.028	34.433	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	109	GLU	-1	-0.933	-0.943	34.408	0.200	0.200	0.000	0.000	0.000	0.000
93	A	110	LYS	1	0.857	0.935	33.965	-0.225	-0.225	0.000	0.000	0.000	0.000
94	A	111	GLY	0	0.015	0.016	38.124	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	112	PHE	0	-0.069	-0.046	40.960	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	113	TYR	0	-0.018	-0.035	34.292	0.014	0.014	0.000	0.000	0.000	0.000
97	A	114	THR	0	0.031	0.014	38.454	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	115	GLU	-1	-0.623	-0.790	37.420	0.160	0.160	0.000	0.000	0.000	0.000
99	A	116	ARG	1	0.817	0.886	36.342	-0.160	-0.160	0.000	0.000	0.000	0.000
100	A	117	ASP	-1	-0.799	-0.872	34.793	0.214	0.214	0.000	0.000	0.000	0.000
101	A	118	ALA	0	0.044	0.018	32.903	0.018	0.018	0.000	0.000	0.000	0.000
102	A	119	SER	0	-0.054	-0.034	31.868	0.018	0.018	0.000	0.000	0.000	0.000
103	A	120	ARG	1	0.967	0.962	31.405	-0.251	-0.251	0.000	0.000	0.000	0.000
104	A	121	LEU	0	-0.027	0.005	28.689	0.024	0.024	0.000	0.000	0.000	0.000
105	A	122	ILE	0	0.036	0.013	27.273	0.026	0.026	0.000	0.000	0.000	0.000
106	A	123	PHE	0	-0.014	0.001	27.001	0.021	0.021	0.000	0.000	0.000	0.000
107	A	124	GLN	0	0.010	-0.004	24.848	0.042	0.042	0.000	0.000	0.000	0.000
108	A	125	VAL	0	0.035	0.030	22.267	0.038	0.038	0.000	0.000	0.000	0.000
109	A	126	LEU	0	-0.011	-0.014	22.332	0.028	0.028	0.000	0.000	0.000	0.000
110	A	127	ASP	-1	-0.878	-0.940	23.185	0.445	0.445	0.000	0.000	0.000	0.000
111	A	128	ALA	0	0.026	0.018	19.197	0.030	0.030	0.000	0.000	0.000	0.000
112	A	129	VAL	0	0.015	-0.017	18.465	0.048	0.048	0.000	0.000	0.000	0.000
113	A	130	LYS	1	0.723	0.842	19.283	-0.367	-0.367	0.000	0.000	0.000	0.000
114	A	131	TYR	0	0.050	0.032	14.403	0.042	0.042	0.000	0.000	0.000	0.000
115	A	132	LEU	0	0.003	-0.006	13.357	0.034	0.034	0.000	0.000	0.000	0.000
116	A	133	HIS	1	0.757	0.851	15.385	-0.420	-0.420	0.000	0.000	0.000	0.000
117	A	134	ASP	-1	-0.859	-0.907	18.074	0.406	0.406	0.000	0.000	0.000	0.000
118	A	135	LEU	0	-0.075	-0.034	12.584	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	136	GLY	0	-0.085	-0.036	13.365	0.045	0.045	0.000	0.000	0.000	0.000
120	A	137	ILE	0	-0.013	0.001	10.481	0.001	0.001	0.000	0.000	0.000	0.000
121	A	138	VAL	0	-0.035	-0.033	13.346	-0.034	-0.034	0.000	0.000	0.000	0.000
122	A	139	HIS	0	-0.016	0.002	14.494	0.003	0.003	0.000	0.000	0.000	0.000
123	A	140	ARG	1	0.677	0.798	11.524	-0.530	-0.530	0.000	0.000	0.000	0.000
124	A	141	ASP	-1	-0.776	-0.914	16.463	0.300	0.300	0.000	0.000	0.000	0.000
125	A	142	LEU	0	-0.049	-0.011	18.267	0.018	0.018	0.000	0.000	0.000	0.000
126	A	143	LYS	1	0.835	0.908	19.584	-0.339	-0.339	0.000	0.000	0.000	0.000
127	A	144	PRO	0	0.018	0.006	22.656	0.033	0.033	0.000	0.000	0.000	0.000
128	A	145	GLU	-1	-0.741	-0.853	21.612	0.274	0.274	0.000	0.000	0.000	0.000
129	A	146	ASN	0	-0.139	-0.070	18.142	0.029	0.029	0.000	0.000	0.000	0.000
130	A	147	LEU	0	-0.055	-0.016	20.063	0.056	0.056	0.000	0.000	0.000	0.000
131	A	148	LEU	0	0.052	0.033	20.749	-0.031	-0.031	0.000	0.000	0.000	0.000
132	A	149	TYR	0	-0.020	-0.003	23.399	0.029	0.029	0.000	0.000	0.000	0.000
133	A	150	TYR	0	-0.072	-0.038	20.343	0.039	0.039	0.000	0.000	0.000	0.000
134	A	151	SER	0	-0.049	-0.065	24.246	0.020	0.020	0.000	0.000	0.000	0.000
135	A	152	LEU	0	0.011	-0.011	27.074	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	153	ASP	-1	-0.824	-0.879	29.804	0.294	0.294	0.000	0.000	0.000	0.000
137	A	154	GLU	-1	-0.916	-0.948	31.792	0.221	0.221	0.000	0.000	0.000	0.000
138	A	155	ASP	-1	-1.010	-0.999	32.398	0.275	0.275	0.000	0.000	0.000	0.000
139	A	156	SER	0	-0.017	0.009	27.251	0.025	0.025	0.000	0.000	0.000	0.000
140	A	157	LYS	1	0.768	0.896	21.078	-0.586	-0.586	0.000	0.000	0.000	0.000
141	A	158	ILE	0	0.000	-0.003	23.815	0.011	0.011	0.000	0.000	0.000	0.000
142	A	159	MET	0	-0.035	-0.014	18.614	0.015	0.015	0.000	0.000	0.000	0.000
143	A	160	ILE	0	0.003	0.000	16.342	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	161	SER	0	0.014	-0.015	16.960	0.070	0.070	0.000	0.000	0.000	0.000
145	A	162	ASP	-1	-0.726	-0.848	13.486	0.777	0.777	0.000	0.000	0.000	0.000
146	A	163	PHE	0	-0.017	-0.018	11.103	0.023	0.023	0.000	0.000	0.000	0.000
147	A	164	GLY	0	0.071	0.035	12.914	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	165	LEU	0	-0.035	-0.023	7.407	0.049	0.049	0.000	0.000	0.000	0.000
149	A	166	SER	0	0.124	0.046	9.502	-0.121	-0.121	0.000	0.000	0.000	0.000
150	A	167	LYS	1	0.801	0.916	10.537	0.016	0.016	0.000	0.000	0.000	0.000
151	A	168	MET	0	-0.045	-0.013	12.373	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	169	GLU	-1	-0.834	-0.924	14.882	0.293	0.293	0.000	0.000	0.000	0.000
153	A	170	ASP	-1	-0.882	-0.922	14.580	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	171	PRO	0	0.068	0.022	17.325	0.005	0.005	0.000	0.000	0.000	0.000
155	A	172	GLY	0	-0.036	-0.014	19.890	0.001	0.001	0.000	0.000	0.000	0.000
156	A	173	SER	0	-0.025	-0.035	15.571	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	174	VAL	0	0.009	0.037	18.783	0.018	0.018	0.000	0.000	0.000	0.000
158	A	175	LEU	0	0.001	-0.001	21.206	0.006	0.006	0.000	0.000	0.000	0.000
159	A	176	SER	0	-0.012	-0.001	20.589	0.001	0.001	0.000	0.000	0.000	0.000
160	A	177	THR	0	-0.015	-0.022	20.119	0.017	0.017	0.000	0.000	0.000	0.000
161	A	178	ALA	0	-0.045	-0.029	22.386	0.005	0.005	0.000	0.000	0.000	0.000
162	A	179	CYS	0	-0.061	-0.042	25.558	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	180	GLY	0	0.002	0.029	24.670	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	181	THR	0	0.007	0.000	25.244	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	182	PRO	0	0.054	0.012	26.415	0.019	0.019	0.000	0.000	0.000	0.000
166	A	183	GLY	0	0.006	0.009	28.134	0.004	0.004	0.000	0.000	0.000	0.000
167	A	184	TYR	0	0.031	-0.004	24.709	0.006	0.006	0.000	0.000	0.000	0.000
168	A	185	VAL	0	-0.025	0.005	23.320	0.024	0.024	0.000	0.000	0.000	0.000
169	A	186	ALA	0	0.010	0.008	24.492	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	187	PRO	0	0.040	0.020	26.381	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	188	GLU	-1	-0.763	-0.879	25.546	0.172	0.172	0.000	0.000	0.000	0.000
172	A	189	VAL	0	-0.009	-0.001	21.810	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	190	LEU	0	0.050	0.031	24.368	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	191	ALA	0	-0.085	-0.028	27.115	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	192	GLN	0	-0.051	-0.034	23.804	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	193	LYS	1	0.911	0.971	25.042	-0.129	-0.129	0.000	0.000	0.000	0.000
177	A	194	PRO	0	-0.024	-0.020	21.065	0.007	0.007	0.000	0.000	0.000	0.000
178	A	195	TYR	0	0.072	0.042	18.218	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	196	SER	0	0.009	0.000	20.291	0.005	0.005	0.000	0.000	0.000	0.000
180	A	197	LYS	1	0.956	0.973	18.609	-0.389	-0.389	0.000	0.000	0.000	0.000
181	A	198	ALA	0	0.048	0.027	21.066	0.009	0.009	0.000	0.000	0.000	0.000
182	A	199	VAL	0	-0.004	0.011	21.144	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	200	ASP	-1	-0.681	-0.811	18.700	0.434	0.434	0.000	0.000	0.000	0.000
184	A	201	CYS	0	0.003	-0.003	22.081	0.003	0.003	0.000	0.000	0.000	0.000
185	A	202	TRP	0	0.036	0.035	25.340	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	203	SER	0	0.008	-0.005	23.541	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	204	ILE	0	-0.009	0.001	23.217	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	205	GLY	0	0.020	0.001	26.457	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	206	VAL	0	0.035	0.004	28.142	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	207	ILE	0	-0.022	-0.015	24.543	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	208	ALA	0	-0.010	-0.017	28.997	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	209	TYR	0	-0.002	-0.028	31.534	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	210	ILE	0	0.002	0.008	30.058	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	211	LEU	0	-0.034	-0.014	29.528	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	212	LEU	0	-0.021	0.003	33.566	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	213	CYS	0	-0.054	0.005	36.766	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	214	GLY	0	0.003	-0.005	35.843	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	215	TYR	0	-0.046	-0.091	35.805	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	216	PRO	0	0.032	0.003	32.688	0.008	0.008	0.000	0.000	0.000	0.000
200	A	217	PRO	0	-0.005	0.007	32.336	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	218	PHE	0	-0.029	-0.029	31.427	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	219	TYR	0	-0.060	-0.035	34.244	0.002	0.002	0.000	0.000	0.000	0.000
203	A	220	ASP	-1	-0.836	-0.925	36.899	0.061	0.061	0.000	0.000	0.000	0.000
204	A	221	GLU	-1	-0.914	-0.956	37.580	0.063	0.063	0.000	0.000	0.000	0.000
205	A	222	ASN	0	-0.090	-0.044	38.931	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	223	ASP	-1	-0.808	-0.914	33.638	0.059	0.059	0.000	0.000	0.000	0.000
207	A	224	ALA	0	-0.055	-0.024	35.439	0.005	0.005	0.000	0.000	0.000	0.000
208	A	225	LYS	1	0.835	0.907	36.987	-0.055	-0.055	0.000	0.000	0.000	0.000
209	A	226	LEU	0	0.046	0.041	32.803	0.006	0.006	0.000	0.000	0.000	0.000
210	A	227	PHE	0	0.006	-0.012	29.073	0.008	0.008	0.000	0.000	0.000	0.000
211	A	228	GLU	-1	-0.914	-0.927	33.651	0.064	0.064	0.000	0.000	0.000	0.000
212	A	229	GLN	0	0.010	-0.001	36.157	0.009	0.009	0.000	0.000	0.000	0.000
213	A	230	ILE	0	0.041	0.041	29.689	0.004	0.004	0.000	0.000	0.000	0.000
214	A	231	LEU	0	-0.067	-0.038	30.714	0.006	0.006	0.000	0.000	0.000	0.000
215	A	232	LYS	1	0.783	0.886	33.178	-0.074	-0.074	0.000	0.000	0.000	0.000
216	A	233	ALA	0	-0.014	-0.016	33.831	0.000	0.000	0.000	0.000	0.000	0.000
217	A	234	GLU	-1	-0.909	-0.938	35.290	0.084	0.084	0.000	0.000	0.000	0.000
218	A	235	TYR	0	-0.010	-0.019	35.481	0.001	0.001	0.000	0.000	0.000	0.000
219	A	236	GLU	-1	-0.867	-0.924	38.550	0.098	0.098	0.000	0.000	0.000	0.000
220	A	237	PHE	0	-0.034	-0.032	37.603	0.007	0.007	0.000	0.000	0.000	0.000
221	A	238	ASP	-1	-0.806	-0.869	41.611	0.099	0.099	0.000	0.000	0.000	0.000
222	A	239	SER	0	-0.015	-0.007	44.202	0.003	0.003	0.000	0.000	0.000	0.000
223	A	240	PRO	0	-0.054	-0.058	46.967	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	241	TYR	0	-0.046	-0.026	42.327	0.002	0.002	0.000	0.000	0.000	0.000
225	A	242	TRP	0	0.024	0.014	36.761	0.009	0.009	0.000	0.000	0.000	0.000
226	A	243	ASP	-1	-0.859	-0.903	43.589	0.096	0.096	0.000	0.000	0.000	0.000
227	A	244	ASP	-1	-0.862	-0.924	45.820	0.106	0.106	0.000	0.000	0.000	0.000
228	A	245	ILE	0	-0.030	0.002	39.707	0.006	0.006	0.000	0.000	0.000	0.000
229	A	246	SER	0	-0.030	-0.055	41.122	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	247	ASP	-1	-0.759	-0.901	41.886	0.118	0.118	0.000	0.000	0.000	0.000
231	A	248	SER	0	-0.066	-0.030	39.982	0.003	0.003	0.000	0.000	0.000	0.000
232	A	249	ALA	0	0.054	0.019	37.458	0.005	0.005	0.000	0.000	0.000	0.000
233	A	250	LYS	1	0.894	0.962	37.022	-0.112	-0.112	0.000	0.000	0.000	0.000
234	A	251	ASP	-1	-0.884	-0.939	37.965	0.147	0.147	0.000	0.000	0.000	0.000
235	A	252	PHE	0	-0.004	-0.012	30.108	0.004	0.004	0.000	0.000	0.000	0.000
236	A	253	ILE	0	0.055	0.031	33.439	0.007	0.007	0.000	0.000	0.000	0.000
237	A	254	ARG	1	0.844	0.938	33.838	-0.119	-0.119	0.000	0.000	0.000	0.000
238	A	255	HIS	1	0.789	0.902	34.112	-0.153	-0.153	0.000	0.000	0.000	0.000
239	A	256	LEU	0	-0.016	0.019	28.265	0.008	0.008	0.000	0.000	0.000	0.000
240	A	257	MET	0	-0.042	-0.003	30.367	0.005	0.005	0.000	0.000	0.000	0.000
241	A	258	GLU	-1	-0.871	-0.918	31.863	0.114	0.114	0.000	0.000	0.000	0.000
242	A	259	LYS	1	0.952	0.959	31.506	-0.095	-0.095	0.000	0.000	0.000	0.000
243	A	260	ASP	-1	-0.902	-0.940	31.234	0.129	0.129	0.000	0.000	0.000	0.000
244	A	261	PRO	0	0.000	-0.007	27.173	0.006	0.006	0.000	0.000	0.000	0.000
245	A	262	GLU	-1	-0.954	-0.980	28.827	0.177	0.177	0.000	0.000	0.000	0.000
246	A	263	LYS	1	0.787	0.883	30.705	-0.112	-0.112	0.000	0.000	0.000	0.000
247	A	264	ARG	1	0.650	0.809	26.410	-0.189	-0.189	0.000	0.000	0.000	0.000
248	A	265	PHE	0	-0.017	-0.013	30.023	0.003	0.003	0.000	0.000	0.000	0.000
249	A	266	THR	0	0.015	-0.026	25.924	0.017	0.017	0.000	0.000	0.000	0.000
250	A	267	CYS	0	0.019	0.004	22.269	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	268	GLU	-1	-0.775	-0.886	25.107	0.321	0.321	0.000	0.000	0.000	0.000
252	A	269	GLN	0	0.004	0.023	27.699	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	270	ALA	0	-0.008	0.001	28.369	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	271	LEU	0	-0.017	-0.018	25.326	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	272	GLN	0	-0.036	-0.022	29.827	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	273	HIS	0	-0.044	-0.004	32.917	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	274	PRO	0	0.056	0.020	34.942	0.007	0.007	0.000	0.000	0.000	0.000
258	A	275	TRP	0	-0.043	-0.017	32.633	0.005	0.005	0.000	0.000	0.000	0.000
259	A	276	ILE	0	-0.041	0.005	30.340	0.007	0.007	0.000	0.000	0.000	0.000
260	A	277	ALA	0	0.002	0.007	33.636	0.007	0.007	0.000	0.000	0.000	0.000
261	A	278	GLY	0	-0.074	-0.036	34.946	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	279	ASP	-1	-0.875	-0.908	38.273	0.167	0.167	0.000	0.000	0.000	0.000
263	A	280	THR	0	-0.011	-0.013	39.667	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	281	ALA	0	0.009	0.026	37.668	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	282	LEU	0	-0.013	-0.009	39.798	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	283	ASP	-1	-0.907	-0.967	41.315	0.158	0.158	0.000	0.000	0.000	0.000
267	A	284	LYS	1	0.777	0.881	43.452	-0.112	-0.112	0.000	0.000	0.000	0.000
268	A	285	ASN	0	0.001	-0.007	42.889	0.010	0.010	0.000	0.000	0.000	0.000
269	A	286	ILE	0	0.024	0.009	39.058	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	287	HIS	0	0.010	0.018	38.924	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	288	GLN	0	-0.020	0.001	41.257	0.000	0.000	0.000	0.000	0.000	0.000
272	A	289	SER	0	-0.003	-0.004	43.244	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	290	VAL	0	0.054	0.037	36.702	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	291	SER	0	0.016	-0.006	38.235	0.000	0.000	0.000	0.000	0.000	0.000
275	A	292	GLU	-1	-0.928	-0.946	39.305	0.094	0.094	0.000	0.000	0.000	0.000
276	A	293	GLN	0	-0.005	-0.004	39.161	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	294	ILE	0	0.035	0.041	34.022	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	295	LYS	1	0.880	0.947	35.909	-0.129	-0.129	0.000	0.000	0.000	0.000
279	A	296	LYS	1	0.754	0.869	38.022	-0.102	-0.102	0.000	0.000	0.000	0.000
280	A	297	ASN	0	-0.066	-0.035	34.842	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	298	PHE	0	-0.033	-0.023	31.008	0.000	0.000	0.000	0.000	0.000	0.000
282	A	299	ALA	0	0.020	0.026	31.847	0.006	0.006	0.000	0.000	0.000	0.000

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