FMO DATABASE

FMODB ID: 37Q9L

Calculation Name: 2QNJ-A-Xray372

Preferred Name: Serine/threonine-protein kinase c-TAK1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2QNJ

Chain ID: A

ChEMBL ID: CHEMBL5600

UniProt ID: P27448

Base Structure: X-ray

Registration Date: 2023-09-26

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	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5048501.888285
FMO2-HF: Nuclear repulsion	4918001.686886
FMO2-HF: Total energy	-130500.2014
FMO2-MP2: Total energy	-130880.295251

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:43:GLY)

Summations of interaction energy for fragment #1(A:43:GLY)

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.
-2.969	-0.949	0.064	-1.063	-1.022	0.007

Interaction energy analysis for fragmet #1(A:43:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.015

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	45	MET	0	-0.004	-0.012	3.825	0.536	1.419	-0.010	-0.439	-0.434	0.001
4	A	46	GLY	0	-0.017	-0.008	6.929	0.252	0.252	0.000	0.000	0.000	0.000
5	A	47	SER	0	-0.084	-0.117	9.243	0.053	0.053	0.000	0.000	0.000	0.000
6	A	48	ASP	-1	-0.821	-0.822	12.063	-0.361	-0.361	0.000	0.000	0.000	0.000
7	A	49	GLU	-1	-0.778	-0.848	11.398	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	50	GLN	0	-0.072	-0.038	11.899	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	51	PRO	0	0.041	0.029	8.634	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	52	HIS	1	0.868	0.914	2.907	-4.393	-3.256	0.074	-0.624	-0.588	0.006
11	A	53	ILE	0	-0.003	0.005	7.082	-0.231	-0.231	0.000	0.000	0.000	0.000
12	A	54	GLY	0	0.085	0.048	7.500	0.025	0.025	0.000	0.000	0.000	0.000
13	A	55	ASN	0	0.001	0.004	8.321	0.348	0.348	0.000	0.000	0.000	0.000
14	A	56	TYR	0	-0.047	-0.046	10.375	-0.089	-0.089	0.000	0.000	0.000	0.000
15	A	57	ARG	1	0.763	0.845	10.041	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	58	LEU	0	-0.043	-0.022	10.846	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	59	LEU	0	0.054	0.027	13.600	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	60	LYS	1	0.987	0.993	16.931	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	61	THR	0	-0.048	-0.034	19.481	0.001	0.001	0.000	0.000	0.000	0.000
20	A	62	ILE	0	-0.013	-0.022	20.811	0.002	0.002	0.000	0.000	0.000	0.000
21	A	63	GLY	0	0.093	0.066	23.393	0.005	0.005	0.000	0.000	0.000	0.000
22	A	64	LYS	1	0.827	0.918	23.384	0.071	0.071	0.000	0.000	0.000	0.000
23	A	65	GLY	0	0.092	0.055	24.875	0.006	0.006	0.000	0.000	0.000	0.000
24	A	66	ASN	0	-0.087	-0.054	25.519	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	67	PHE	0	0.059	0.021	24.330	0.007	0.007	0.000	0.000	0.000	0.000
26	A	68	ALA	0	-0.028	-0.007	21.902	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	69	LYS	1	0.886	0.948	18.641	0.117	0.117	0.000	0.000	0.000	0.000
28	A	70	VAL	0	0.049	0.033	20.519	0.006	0.006	0.000	0.000	0.000	0.000
29	A	71	LYS	1	0.884	0.943	15.161	0.133	0.133	0.000	0.000	0.000	0.000
30	A	72	LEU	0	0.013	0.030	18.823	0.014	0.014	0.000	0.000	0.000	0.000
31	A	73	ALA	0	-0.008	-0.008	14.924	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	74	ARG	1	0.983	1.005	15.385	-0.101	-0.101	0.000	0.000	0.000	0.000
33	A	75	HIS	0	0.078	0.035	14.438	0.017	0.017	0.000	0.000	0.000	0.000
34	A	76	ILE	0	-0.035	-0.040	9.798	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	77	LEU	0	-0.005	0.008	12.824	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	78	THR	0	0.033	0.012	15.774	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	79	GLY	0	-0.025	0.007	17.841	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	80	ARG	1	0.847	0.922	19.411	-0.151	-0.151	0.000	0.000	0.000	0.000
39	A	81	GLU	-1	-0.909	-0.964	19.246	0.047	0.047	0.000	0.000	0.000	0.000
40	A	82	VAL	0	-0.037	-0.016	17.326	0.000	0.000	0.000	0.000	0.000	0.000
41	A	83	ALA	0	0.008	0.001	19.925	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	84	ILE	0	-0.003	-0.007	14.511	0.005	0.005	0.000	0.000	0.000	0.000
43	A	85	LYS	1	0.847	0.916	18.377	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	86	ILE	0	-0.014	-0.011	14.781	0.001	0.001	0.000	0.000	0.000	0.000
45	A	87	ILE	0	-0.025	-0.034	18.046	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	88	ASP	-1	-0.844	-0.901	18.760	-0.151	-0.151	0.000	0.000	0.000	0.000
47	A	89	LYS	1	0.807	0.882	18.092	0.084	0.084	0.000	0.000	0.000	0.000
48	A	90	THR	0	-0.028	-0.044	19.104	0.007	0.007	0.000	0.000	0.000	0.000
49	A	91	GLN	0	-0.048	-0.017	21.584	0.014	0.014	0.000	0.000	0.000	0.000
50	A	92	LEU	0	-0.062	-0.015	23.994	0.009	0.009	0.000	0.000	0.000	0.000
51	A	93	ASN	0	0.025	0.019	26.491	0.002	0.002	0.000	0.000	0.000	0.000
52	A	94	PRO	0	0.078	0.007	29.156	0.002	0.002	0.000	0.000	0.000	0.000
53	A	95	THR	0	0.029	0.013	29.997	0.002	0.002	0.000	0.000	0.000	0.000
54	A	96	SER	0	-0.009	-0.021	28.683	0.003	0.003	0.000	0.000	0.000	0.000
55	A	97	LEU	0	0.031	0.028	23.287	0.002	0.002	0.000	0.000	0.000	0.000
56	A	98	GLN	0	-0.001	-0.003	27.087	0.007	0.007	0.000	0.000	0.000	0.000
57	A	99	LYS	1	0.800	0.875	29.662	0.030	0.030	0.000	0.000	0.000	0.000
58	A	100	LEU	0	0.051	0.036	22.450	0.004	0.004	0.000	0.000	0.000	0.000
59	A	101	PHE	0	0.044	0.010	22.015	0.006	0.006	0.000	0.000	0.000	0.000
60	A	102	ARG	1	0.877	0.946	26.656	0.009	0.009	0.000	0.000	0.000	0.000
61	A	103	GLU	-1	-0.765	-0.874	27.781	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	104	VAL	0	0.026	0.017	23.098	0.005	0.005	0.000	0.000	0.000	0.000
63	A	105	ARG	1	0.900	0.944	25.981	0.003	0.003	0.000	0.000	0.000	0.000
64	A	106	ILE	0	-0.012	-0.003	28.758	0.004	0.004	0.000	0.000	0.000	0.000
65	A	107	MET	0	-0.013	-0.003	25.321	0.001	0.001	0.000	0.000	0.000	0.000
66	A	108	LYS	1	0.903	0.970	22.478	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	109	ILE	0	-0.036	-0.005	28.003	0.003	0.003	0.000	0.000	0.000	0.000
68	A	110	LEU	0	-0.032	-0.007	31.358	0.001	0.001	0.000	0.000	0.000	0.000
69	A	111	ASN	0	-0.017	0.002	29.582	0.008	0.008	0.000	0.000	0.000	0.000
70	A	112	HIS	0	0.078	0.029	32.272	0.001	0.001	0.000	0.000	0.000	0.000
71	A	113	PRO	0	-0.012	0.000	32.931	0.001	0.001	0.000	0.000	0.000	0.000
72	A	114	ASN	0	-0.024	-0.031	33.859	0.000	0.000	0.000	0.000	0.000	0.000
73	A	115	ILE	0	-0.010	0.020	31.320	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	116	VAL	0	-0.014	0.005	27.267	0.004	0.004	0.000	0.000	0.000	0.000
75	A	117	LYS	1	0.906	0.951	26.527	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	118	LEU	0	-0.035	-0.016	21.462	0.000	0.000	0.000	0.000	0.000	0.000
77	A	119	PHE	0	-0.025	-0.026	20.232	0.003	0.003	0.000	0.000	0.000	0.000
78	A	120	GLU	-1	-0.789	-0.885	14.028	0.278	0.278	0.000	0.000	0.000	0.000
79	A	121	VAL	0	-0.058	-0.035	17.660	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	122	ILE	0	0.048	0.040	10.999	0.014	0.014	0.000	0.000	0.000	0.000
81	A	123	GLU	-1	-0.811	-0.902	14.404	-0.060	-0.060	0.000	0.000	0.000	0.000
82	A	124	THR	0	0.004	0.011	10.877	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	125	GLU	-1	-0.821	-0.908	14.069	-0.149	-0.149	0.000	0.000	0.000	0.000
84	A	126	LYS	1	0.875	0.917	14.690	0.216	0.216	0.000	0.000	0.000	0.000
85	A	127	THR	0	-0.043	-0.020	13.874	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	128	LEU	0	0.013	0.015	15.397	0.010	0.010	0.000	0.000	0.000	0.000
87	A	129	TYR	0	-0.001	-0.002	11.686	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	130	LEU	0	0.013	0.008	16.464	0.021	0.021	0.000	0.000	0.000	0.000
89	A	131	ILE	0	0.020	0.023	14.768	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	132	MET	0	0.030	0.006	18.789	0.004	0.004	0.000	0.000	0.000	0.000
91	A	133	GLU	-1	-0.765	-0.866	22.085	0.048	0.048	0.000	0.000	0.000	0.000
92	A	134	TYR	0	-0.019	-0.005	23.031	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	135	ALA	0	0.013	0.002	24.876	0.004	0.004	0.000	0.000	0.000	0.000
94	A	136	SER	0	-0.028	-0.028	27.773	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	137	GLY	0	0.032	0.003	28.939	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	138	GLY	0	-0.005	0.012	31.341	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	139	GLU	-1	-0.841	-0.939	32.677	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	140	VAL	0	-0.031	-0.027	35.402	0.000	0.000	0.000	0.000	0.000	0.000
99	A	141	PHE	0	-0.003	-0.016	38.552	0.000	0.000	0.000	0.000	0.000	0.000
100	A	142	ASP	-1	-0.815	-0.895	36.334	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	143	TYR	0	-0.030	-0.015	38.208	0.000	0.000	0.000	0.000	0.000	0.000
102	A	144	LEU	0	-0.097	-0.046	39.832	0.001	0.001	0.000	0.000	0.000	0.000
103	A	145	VAL	0	-0.014	-0.010	42.268	0.000	0.000	0.000	0.000	0.000	0.000
104	A	146	ALA	0	-0.066	-0.026	40.556	0.000	0.000	0.000	0.000	0.000	0.000
105	A	147	HIS	0	-0.049	-0.036	38.840	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	148	GLY	0	0.012	0.026	44.296	0.001	0.001	0.000	0.000	0.000	0.000
107	A	149	ARG	1	0.881	0.949	45.980	0.000	0.000	0.000	0.000	0.000	0.000
108	A	150	MET	0	0.011	0.032	41.588	0.001	0.001	0.000	0.000	0.000	0.000
109	A	151	LYS	1	0.895	0.930	45.976	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	152	GLU	-1	-0.744	-0.856	49.168	0.006	0.006	0.000	0.000	0.000	0.000
111	A	153	LYS	1	0.936	0.965	49.987	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	154	GLU	-1	-0.788	-0.883	43.583	0.008	0.008	0.000	0.000	0.000	0.000
113	A	155	ALA	0	0.041	0.008	45.354	0.001	0.001	0.000	0.000	0.000	0.000
114	A	156	ARG	1	0.839	0.919	46.144	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	157	SER	0	-0.020	-0.007	44.087	0.001	0.001	0.000	0.000	0.000	0.000
116	A	158	LYS	1	0.925	0.964	39.987	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	159	PHE	0	0.024	0.003	42.118	0.000	0.000	0.000	0.000	0.000	0.000
118	A	160	ARG	1	0.838	0.935	44.626	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	161	GLN	0	0.000	-0.004	38.345	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	162	ILE	0	0.010	0.001	39.951	0.000	0.000	0.000	0.000	0.000	0.000
121	A	163	VAL	0	-0.020	-0.010	41.140	0.000	0.000	0.000	0.000	0.000	0.000
122	A	164	SER	0	0.009	0.009	41.221	0.001	0.001	0.000	0.000	0.000	0.000
123	A	165	ALA	0	0.029	0.022	37.358	0.000	0.000	0.000	0.000	0.000	0.000
124	A	166	VAL	0	0.058	0.024	39.108	0.000	0.000	0.000	0.000	0.000	0.000
125	A	167	GLN	0	-0.014	-0.023	40.884	0.001	0.001	0.000	0.000	0.000	0.000
126	A	168	TYR	0	0.023	0.004	35.150	0.000	0.000	0.000	0.000	0.000	0.000
127	A	169	CYS	0	-0.032	0.003	37.174	0.001	0.001	0.000	0.000	0.000	0.000
128	A	170	HIS	0	-0.064	-0.056	39.069	0.000	0.000	0.000	0.000	0.000	0.000
129	A	171	GLN	0	-0.070	-0.026	41.038	0.001	0.001	0.000	0.000	0.000	0.000
130	A	172	LYS	1	0.827	0.909	36.128	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	173	ARG	1	0.836	0.907	39.197	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	174	ILE	0	-0.025	-0.009	35.024	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	175	VAL	0	0.011	-0.001	39.144	0.001	0.001	0.000	0.000	0.000	0.000
134	A	176	HIS	0	0.038	0.030	35.681	0.000	0.000	0.000	0.000	0.000	0.000
135	A	177	ARG	1	0.797	0.885	39.528	0.002	0.002	0.000	0.000	0.000	0.000
136	A	178	ASP	-1	-0.855	-0.941	38.212	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	179	LEU	0	-0.024	0.005	39.106	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	180	LYS	1	0.771	0.887	35.839	0.017	0.017	0.000	0.000	0.000	0.000
139	A	181	ALA	0	0.015	-0.003	38.883	0.002	0.002	0.000	0.000	0.000	0.000
140	A	182	GLU	-1	-0.787	-0.872	33.587	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	183	ASN	0	-0.056	-0.031	33.445	0.000	0.000	0.000	0.000	0.000	0.000
142	A	184	LEU	0	-0.047	-0.024	34.897	0.004	0.004	0.000	0.000	0.000	0.000
143	A	185	LEU	0	0.042	0.028	29.825	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	186	LEU	0	-0.009	-0.011	33.710	0.003	0.003	0.000	0.000	0.000	0.000
145	A	187	ASP	-1	-0.820	-0.910	30.520	0.027	0.027	0.000	0.000	0.000	0.000
146	A	188	ALA	0	0.000	-0.004	29.939	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	189	ASP	-1	-0.951	-0.954	31.997	0.035	0.035	0.000	0.000	0.000	0.000
148	A	190	MET	0	-0.080	-0.037	34.871	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	191	ASN	0	-0.003	0.007	34.619	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	192	ILE	0	-0.002	-0.002	34.584	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	193	LYS	1	0.815	0.920	30.384	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	194	ILE	0	-0.051	-0.038	33.154	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	195	ALA	0	0.007	0.002	29.912	0.004	0.004	0.000	0.000	0.000	0.000
154	A	196	ASP	-1	-0.792	-0.921	28.723	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	197	PHE	0	0.010	0.014	31.482	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	198	GLY	0	-0.026	-0.023	33.796	0.002	0.002	0.000	0.000	0.000	0.000
157	A	199	PHE	0	-0.107	-0.039	27.825	0.000	0.000	0.000	0.000	0.000	0.000
158	A	200	SER	0	-0.076	-0.056	31.629	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	201	ASN	0	0.071	0.030	32.148	0.001	0.001	0.000	0.000	0.000	0.000
160	A	202	GLU	-1	-0.849	-0.884	29.309	-0.040	-0.040	0.000	0.000	0.000	0.000
161	A	203	PHE	0	0.002	-0.010	25.644	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	204	THR	0	0.055	0.013	26.453	0.000	0.000	0.000	0.000	0.000	0.000
163	A	205	VAL	0	0.127	0.056	27.934	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	206	GLY	0	-0.003	0.045	29.110	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	207	GLY	0	0.005	-0.012	30.064	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	208	LYS	1	0.824	0.903	31.797	0.045	0.045	0.000	0.000	0.000	0.000
167	A	209	LEU	0	-0.054	-0.039	35.604	0.001	0.001	0.000	0.000	0.000	0.000
168	A	210	ASP	-1	-0.859	-0.944	34.021	-0.034	-0.034	0.000	0.000	0.000	0.000
169	A	211	THR	0	0.000	0.011	35.509	0.002	0.002	0.000	0.000	0.000	0.000
170	A	212	PHE	0	-0.057	-0.032	36.863	0.002	0.002	0.000	0.000	0.000	0.000
171	A	213	CYS	0	0.012	0.014	37.894	0.001	0.001	0.000	0.000	0.000	0.000
172	A	214	GLY	0	0.088	0.047	39.678	0.001	0.001	0.000	0.000	0.000	0.000
173	A	215	SER	0	-0.002	-0.002	40.879	0.001	0.001	0.000	0.000	0.000	0.000
174	A	216	PRO	0	-0.011	-0.009	42.561	0.002	0.002	0.000	0.000	0.000	0.000
175	A	217	PRO	0	0.015	0.009	44.739	0.001	0.001	0.000	0.000	0.000	0.000
176	A	218	TYR	0	0.008	0.004	43.027	0.001	0.001	0.000	0.000	0.000	0.000
177	A	219	ALA	0	0.005	0.026	46.028	0.001	0.001	0.000	0.000	0.000	0.000
178	A	220	ALA	0	0.014	0.006	47.258	0.001	0.001	0.000	0.000	0.000	0.000
179	A	221	PRO	0	0.052	0.020	50.062	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	222	GLU	-1	-0.814	-0.900	51.345	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	223	LEU	0	-0.013	0.009	46.906	0.000	0.000	0.000	0.000	0.000	0.000
182	A	224	PHE	0	-0.031	-0.031	50.157	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	225	GLN	0	-0.017	-0.020	53.954	0.001	0.001	0.000	0.000	0.000	0.000
184	A	226	GLY	0	0.007	0.010	54.042	0.000	0.000	0.000	0.000	0.000	0.000
185	A	227	LYS	1	0.863	0.945	54.559	0.004	0.004	0.000	0.000	0.000	0.000
186	A	228	LYS	1	0.858	0.942	50.022	0.001	0.001	0.000	0.000	0.000	0.000
187	A	229	TYR	0	-0.012	-0.010	44.704	0.001	0.001	0.000	0.000	0.000	0.000
188	A	230	ASP	-1	-0.847	-0.929	46.177	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	231	GLY	0	0.041	0.027	46.276	0.000	0.000	0.000	0.000	0.000	0.000
190	A	232	PRO	0	0.029	-0.006	45.640	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	233	GLU	-1	-0.799	-0.909	46.661	0.001	0.001	0.000	0.000	0.000	0.000
192	A	234	VAL	0	-0.006	0.009	45.533	0.000	0.000	0.000	0.000	0.000	0.000
193	A	235	ASP	-1	-0.695	-0.834	42.321	0.001	0.001	0.000	0.000	0.000	0.000
194	A	236	VAL	0	-0.038	-0.016	45.071	0.000	0.000	0.000	0.000	0.000	0.000
195	A	237	TRP	0	0.012	0.011	47.993	0.001	0.001	0.000	0.000	0.000	0.000
196	A	238	SER	0	-0.002	-0.016	44.329	0.000	0.000	0.000	0.000	0.000	0.000
197	A	239	LEU	0	0.027	0.001	42.857	0.000	0.000	0.000	0.000	0.000	0.000
198	A	240	GLY	0	0.004	-0.007	46.155	0.001	0.001	0.000	0.000	0.000	0.000
199	A	241	VAL	0	-0.042	-0.020	46.990	0.000	0.000	0.000	0.000	0.000	0.000
200	A	242	ILE	0	0.003	0.007	42.063	0.000	0.000	0.000	0.000	0.000	0.000
201	A	243	LEU	0	0.007	0.019	45.600	0.000	0.000	0.000	0.000	0.000	0.000
202	A	244	TYR	0	-0.018	-0.030	48.160	0.000	0.000	0.000	0.000	0.000	0.000
203	A	245	THR	0	-0.053	-0.008	45.108	0.000	0.000	0.000	0.000	0.000	0.000
204	A	246	LEU	0	0.005	0.012	42.745	0.000	0.000	0.000	0.000	0.000	0.000
205	A	247	VAL	0	0.003	-0.015	46.538	0.000	0.000	0.000	0.000	0.000	0.000
206	A	248	SER	0	-0.094	-0.064	49.927	0.000	0.000	0.000	0.000	0.000	0.000
207	A	249	GLY	0	0.040	0.003	47.134	0.000	0.000	0.000	0.000	0.000	0.000
208	A	250	SER	0	-0.050	-0.007	47.873	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	251	LEU	0	0.069	0.018	45.691	0.001	0.001	0.000	0.000	0.000	0.000
210	A	252	PRO	0	-0.037	0.005	49.460	0.000	0.000	0.000	0.000	0.000	0.000
211	A	253	PHE	0	-0.048	-0.041	51.222	0.000	0.000	0.000	0.000	0.000	0.000
212	A	254	ASP	-1	-0.804	-0.910	49.911	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	255	GLY	0	-0.084	-0.052	51.392	0.001	0.001	0.000	0.000	0.000	0.000
214	A	256	GLN	0	0.026	0.025	51.222	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	257	ASN	0	-0.008	0.004	51.190	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	258	LEU	0	0.078	0.017	47.889	0.001	0.001	0.000	0.000	0.000	0.000
217	A	259	LYN	0	0.020	0.059	51.873	0.001	0.001	0.000	0.000	0.000	0.000
218	A	260	GLU	-1	-0.778	-0.876	54.837	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	261	LEU	0	0.016	0.024	49.746	0.001	0.001	0.000	0.000	0.000	0.000
220	A	262	ARG	1	0.926	0.931	53.253	0.010	0.010	0.000	0.000	0.000	0.000
221	A	263	GLU	-1	-0.945	-0.968	54.773	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	264	ARG	1	0.770	0.856	55.465	0.010	0.010	0.000	0.000	0.000	0.000
223	A	265	VAL	0	0.004	0.009	51.614	0.001	0.001	0.000	0.000	0.000	0.000
224	A	266	LEU	0	-0.038	-0.035	54.929	0.001	0.001	0.000	0.000	0.000	0.000
225	A	267	ARG	1	0.915	0.968	57.748	0.005	0.005	0.000	0.000	0.000	0.000
226	A	268	GLY	0	0.034	0.019	57.014	0.001	0.001	0.000	0.000	0.000	0.000
227	A	269	LYS	1	0.860	0.936	58.098	0.003	0.003	0.000	0.000	0.000	0.000
228	A	270	TYR	0	0.070	0.026	55.970	0.000	0.000	0.000	0.000	0.000	0.000
229	A	271	ARG	1	0.938	0.979	57.495	0.003	0.003	0.000	0.000	0.000	0.000
230	A	272	ILE	0	0.061	0.043	57.283	0.000	0.000	0.000	0.000	0.000	0.000
231	A	273	PRO	0	-0.028	-0.009	55.392	0.000	0.000	0.000	0.000	0.000	0.000
232	A	274	PHE	0	0.068	0.006	58.717	0.000	0.000	0.000	0.000	0.000	0.000
233	A	275	TYR	0	-0.045	-0.019	53.300	0.000	0.000	0.000	0.000	0.000	0.000
234	A	276	MET	0	-0.059	-0.001	54.167	0.001	0.001	0.000	0.000	0.000	0.000
235	A	277	SER	0	0.016	-0.009	56.467	0.000	0.000	0.000	0.000	0.000	0.000
236	A	278	THR	0	0.095	0.019	58.667	0.000	0.000	0.000	0.000	0.000	0.000
237	A	279	ASP	-1	-0.846	-0.878	57.587	0.006	0.006	0.000	0.000	0.000	0.000
238	A	280	CYS	0	0.000	0.009	53.907	0.000	0.000	0.000	0.000	0.000	0.000
239	A	281	GLU	-1	-0.819	-0.909	55.732	0.001	0.001	0.000	0.000	0.000	0.000
240	A	282	ASN	0	-0.011	-0.019	58.116	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	283	LEU	0	0.005	0.013	51.581	0.000	0.000	0.000	0.000	0.000	0.000
242	A	284	LEU	0	0.012	0.008	52.048	0.000	0.000	0.000	0.000	0.000	0.000
243	A	285	LYS	1	0.771	0.881	54.838	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	286	ARG	1	0.835	0.905	55.094	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	287	PHE	0	0.001	0.009	48.775	0.000	0.000	0.000	0.000	0.000	0.000
246	A	288	LEU	0	-0.025	-0.004	51.264	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	289	VAL	0	-0.042	-0.010	54.609	0.000	0.000	0.000	0.000	0.000	0.000
248	A	290	LEU	0	0.013	-0.009	55.936	0.000	0.000	0.000	0.000	0.000	0.000
249	A	291	ASN	0	-0.041	-0.024	56.928	0.000	0.000	0.000	0.000	0.000	0.000
250	A	292	PRO	0	0.068	0.015	53.580	0.001	0.001	0.000	0.000	0.000	0.000
251	A	293	ILE	0	0.001	0.004	54.983	0.001	0.001	0.000	0.000	0.000	0.000
252	A	294	LYS	1	0.910	0.951	57.473	0.000	0.000	0.000	0.000	0.000	0.000
253	A	295	ARG	1	0.733	0.862	50.490	0.001	0.001	0.000	0.000	0.000	0.000
254	A	296	GLY	0	0.017	0.019	54.611	0.000	0.000	0.000	0.000	0.000	0.000
255	A	297	THR	0	0.018	0.001	51.647	0.000	0.000	0.000	0.000	0.000	0.000
256	A	298	LEU	0	0.085	0.036	45.323	0.000	0.000	0.000	0.000	0.000	0.000
257	A	299	GLU	-1	-0.831	-0.920	48.335	0.011	0.011	0.000	0.000	0.000	0.000
258	A	300	GLN	0	-0.030	-0.012	50.559	0.001	0.001	0.000	0.000	0.000	0.000
259	A	301	ILE	0	-0.033	-0.007	50.354	0.000	0.000	0.000	0.000	0.000	0.000
260	A	302	MET	0	-0.034	-0.004	47.074	0.000	0.000	0.000	0.000	0.000	0.000
261	A	303	LYS	1	0.960	0.981	50.701	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	304	ASP	-1	-0.860	-0.911	53.651	0.007	0.007	0.000	0.000	0.000	0.000
263	A	305	ARG	1	0.918	0.915	54.534	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	306	TRP	0	-0.038	-0.028	49.417	0.001	0.001	0.000	0.000	0.000	0.000
265	A	307	ILE	0	-0.006	-0.020	48.856	0.000	0.000	0.000	0.000	0.000	0.000
266	A	308	ASN	0	0.029	0.011	50.322	0.002	0.002	0.000	0.000	0.000	0.000
267	A	309	ALA	0	-0.029	0.006	52.631	0.000	0.000	0.000	0.000	0.000	0.000
268	A	310	GLY	0	-0.051	-0.030	52.357	0.000	0.000	0.000	0.000	0.000	0.000
269	A	311	HIS	0	-0.091	-0.048	46.706	0.000	0.000	0.000	0.000	0.000	0.000
270	A	312	GLU	-1	-0.852	-0.931	52.023	0.013	0.013	0.000	0.000	0.000	0.000
271	A	313	GLU	-1	-0.929	-0.951	52.482	0.017	0.017	0.000	0.000	0.000	0.000
272	A	314	ASP	-1	-0.927	-0.969	47.567	0.022	0.022	0.000	0.000	0.000	0.000
273	A	315	GLU	-1	-0.905	-0.941	49.540	0.013	0.013	0.000	0.000	0.000	0.000
274	A	316	LEU	0	-0.065	-0.034	44.938	0.001	0.001	0.000	0.000	0.000	0.000
275	A	317	LYS	1	0.915	0.950	46.542	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	318	PRO	0	-0.005	-0.017	45.343	0.000	0.000	0.000	0.000	0.000	0.000
277	A	319	PHE	0	0.007	0.009	36.885	0.001	0.001	0.000	0.000	0.000	0.000
278	A	320	VAL	0	0.015	-0.004	41.522	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	321	GLU	-1	-0.796	-0.866	34.206	0.035	0.035	0.000	0.000	0.000	0.000
280	A	322	PRO	0	-0.028	0.000	35.815	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	323	GLU	-1	-0.885	-0.950	34.571	0.049	0.049	0.000	0.000	0.000	0.000
282	A	324	LEU	0	-0.046	-0.020	28.086	0.002	0.002	0.000	0.000	0.000	0.000
283	A	325	ASP	-1	-0.813	-0.899	32.796	0.073	0.073	0.000	0.000	0.000	0.000
284	A	326	ILE	0	-0.043	-0.006	29.165	0.007	0.007	0.000	0.000	0.000	0.000
285	A	327	SER	0	0.006	-0.018	29.802	0.005	0.005	0.000	0.000	0.000	0.000
286	A	328	ASP	-1	-0.757	-0.844	29.674	0.087	0.087	0.000	0.000	0.000	0.000
287	A	329	GLN	0	0.024	-0.009	29.383	0.007	0.007	0.000	0.000	0.000	0.000
288	A	330	LYS	1	0.875	0.944	29.326	-0.076	-0.076	0.000	0.000	0.000	0.000
289	A	331	ARG	1	0.801	0.885	26.013	-0.093	-0.093	0.000	0.000	0.000	0.000
290	A	332	ILE	0	0.034	0.026	25.125	0.016	0.016	0.000	0.000	0.000	0.000
291	A	333	ASP	-1	-0.851	-0.930	24.848	0.125	0.125	0.000	0.000	0.000	0.000
292	A	334	ILE	0	-0.046	-0.024	22.638	0.012	0.012	0.000	0.000	0.000	0.000
293	A	335	MET	0	-0.047	-0.027	20.052	0.014	0.014	0.000	0.000	0.000	0.000
294	A	336	VAL	0	0.009	0.012	20.381	0.025	0.025	0.000	0.000	0.000	0.000
295	A	337	GLY	0	-0.032	-0.007	21.295	0.012	0.012	0.000	0.000	0.000	0.000
296	A	338	MET	0	-0.128	-0.059	16.981	0.020	0.020	0.000	0.000	0.000	0.000
297	A	339	GLY	0	-0.025	-0.009	16.371	0.055	0.055	0.000	0.000	0.000	0.000
298	A	340	TYR	0	-0.053	-0.014	15.694	0.019	0.019	0.000	0.000	0.000	0.000
299	A	341	SER	0	0.025	0.001	19.130	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	342	GLN	0	0.076	-0.001	21.980	0.008	0.008	0.000	0.000	0.000	0.000
301	A	343	GLU	-1	-0.951	-0.966	24.738	0.102	0.102	0.000	0.000	0.000	0.000
302	A	344	GLU	-1	-0.862	-0.915	18.600	0.228	0.228	0.000	0.000	0.000	0.000
303	A	345	ILE	0	0.008	-0.001	21.944	0.000	0.000	0.000	0.000	0.000	0.000
304	A	346	GLN	0	0.041	0.013	23.479	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	347	GLU	-1	-0.797	-0.859	23.498	0.082	0.082	0.000	0.000	0.000	0.000
306	A	348	SER	0	-0.033	-0.064	20.239	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	349	LEU	0	-0.008	0.001	23.331	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	350	SER	0	-0.076	-0.037	25.960	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	351	LYS	1	0.797	0.872	25.772	-0.078	-0.078	0.000	0.000	0.000	0.000
310	A	352	MET	0	-0.007	0.020	25.300	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	353	LYS	1	0.807	0.892	21.049	-0.129	-0.129	0.000	0.000	0.000	0.000
312	A	354	TYR	0	-0.063	-0.042	20.731	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	355	ASP	-1	-0.699	-0.794	16.997	0.161	0.161	0.000	0.000	0.000	0.000
314	A	356	GLU	-1	-0.847	-0.945	12.343	0.350	0.350	0.000	0.000	0.000	0.000
315	A	357	ILE	0	0.009	0.039	15.829	0.003	0.003	0.000	0.000	0.000	0.000
316	A	358	THR	0	-0.005	-0.033	19.048	-0.019	-0.019	0.000	0.000	0.000	0.000
317	A	359	ALA	0	-0.010	0.001	17.487	-0.014	-0.014	0.000	0.000	0.000	0.000
318	A	360	THR	0	-0.034	-0.048	17.220	0.001	0.001	0.000	0.000	0.000	0.000
319	A	361	TYR	0	-0.001	-0.029	19.498	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	362	LEU	0	-0.021	-0.010	23.028	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	363	LEU	0	-0.047	-0.016	18.769	-0.013	-0.013	0.000	0.000	0.000	0.000
322	A	364	LEU	0	-0.007	-0.010	21.817	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	365	GLY	0	-0.050	-0.013	24.292	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	366	ARG	1	0.828	0.921	24.626	-0.074	-0.074	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:GLY)