FMO DATABASE

FMODB ID: L7JZ9

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	OptAll
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	-5057281.936061
FMO2-HF: Nuclear repulsion	4926780.09407
FMO2-HF: Total energy	-130501.841991
FMO2-MP2: Total energy	-130881.749277

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.
-6.999	-4.579	0.296	-1.333	-1.382	0.011

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 : 0.041 / q_NPA : 0.016

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	-0.017	-0.011	3.854	0.389	1.248	-0.001	-0.399	-0.458	0.001
4	A	46	GLY	0	0.035	0.017	6.483	0.235	0.235	0.000	0.000	0.000	0.000
5	A	47	SER	0	-0.001	-0.012	9.113	-0.061	-0.061	0.000	0.000	0.000	0.000
6	A	48	ASP	-1	-0.921	-0.929	11.945	-0.300	-0.300	0.000	0.000	0.000	0.000
7	A	49	GLU	-1	-0.809	-0.884	10.735	0.031	0.031	0.000	0.000	0.000	0.000
8	A	50	GLN	0	-0.063	-0.018	10.939	-0.065	-0.065	0.000	0.000	0.000	0.000
9	A	51	PRO	0	0.052	0.028	8.266	0.025	0.025	0.000	0.000	0.000	0.000
10	A	52	HIS	1	0.847	0.898	2.813	-8.345	-6.784	0.297	-0.934	-0.924	0.010
11	A	53	ILE	0	0.002	0.012	6.832	-0.112	-0.112	0.000	0.000	0.000	0.000
12	A	54	GLY	0	0.063	0.033	7.511	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	55	ASN	0	0.018	0.020	7.719	0.628	0.628	0.000	0.000	0.000	0.000
14	A	56	TYR	0	-0.042	-0.043	10.192	-0.161	-0.161	0.000	0.000	0.000	0.000
15	A	57	ARG	1	0.772	0.849	9.778	-0.080	-0.080	0.000	0.000	0.000	0.000
16	A	58	LEU	0	-0.024	-0.017	10.217	-0.059	-0.059	0.000	0.000	0.000	0.000
17	A	59	LEU	0	0.025	0.012	13.076	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	60	LYS	1	0.978	1.002	16.422	-0.063	-0.063	0.000	0.000	0.000	0.000
19	A	61	THR	0	-0.026	-0.024	19.293	0.014	0.014	0.000	0.000	0.000	0.000
20	A	62	ILE	0	-0.014	-0.006	20.436	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	63	GLY	0	0.068	0.045	22.850	0.002	0.002	0.000	0.000	0.000	0.000
22	A	64	LYS	1	0.825	0.903	22.840	0.035	0.035	0.000	0.000	0.000	0.000
23	A	65	GLY	0	0.107	0.062	24.698	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	66	ASN	0	-0.038	-0.010	25.264	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	67	PHE	0	0.056	0.037	24.162	0.007	0.007	0.000	0.000	0.000	0.000
26	A	68	ALA	0	-0.026	-0.013	21.939	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	69	LYS	1	0.835	0.917	18.766	0.033	0.033	0.000	0.000	0.000	0.000
28	A	70	VAL	0	0.039	0.016	20.336	0.013	0.013	0.000	0.000	0.000	0.000
29	A	71	LYS	1	0.876	0.925	14.685	0.021	0.021	0.000	0.000	0.000	0.000
30	A	72	LEU	0	0.032	0.033	18.684	0.014	0.014	0.000	0.000	0.000	0.000
31	A	73	ALA	0	-0.029	-0.019	14.475	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	74	ARG	1	0.975	0.992	14.951	-0.210	-0.210	0.000	0.000	0.000	0.000
33	A	75	HIS	0	0.057	0.024	13.964	0.050	0.050	0.000	0.000	0.000	0.000
34	A	76	ILE	0	-0.056	-0.044	9.118	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	77	LEU	0	0.014	0.018	11.965	-0.046	-0.046	0.000	0.000	0.000	0.000
36	A	78	THR	0	0.044	0.025	15.080	-0.063	-0.063	0.000	0.000	0.000	0.000
37	A	79	GLY	0	-0.004	0.012	17.205	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	80	ARG	1	0.849	0.916	18.725	-0.208	-0.208	0.000	0.000	0.000	0.000
39	A	81	GLU	-1	-0.918	-0.967	18.633	0.131	0.131	0.000	0.000	0.000	0.000
40	A	82	VAL	0	-0.034	-0.016	17.317	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	83	ALA	0	0.019	0.012	19.413	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	84	ILE	0	-0.003	-0.005	14.347	0.018	0.018	0.000	0.000	0.000	0.000
43	A	85	LYS	1	0.827	0.909	18.271	-0.064	-0.064	0.000	0.000	0.000	0.000
44	A	86	ILE	0	0.002	-0.003	14.637	0.012	0.012	0.000	0.000	0.000	0.000
45	A	87	ILE	0	-0.025	-0.025	17.947	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	88	ASP	-1	-0.827	-0.879	18.489	-0.077	-0.077	0.000	0.000	0.000	0.000
47	A	89	LYS	1	0.801	0.868	18.193	0.009	0.009	0.000	0.000	0.000	0.000
48	A	90	THR	0	-0.029	-0.036	19.193	0.000	0.000	0.000	0.000	0.000	0.000
49	A	91	GLN	0	-0.059	-0.036	21.636	0.008	0.008	0.000	0.000	0.000	0.000
50	A	92	LEU	0	-0.061	-0.016	23.453	0.007	0.007	0.000	0.000	0.000	0.000
51	A	93	ASN	0	0.032	0.021	26.237	0.002	0.002	0.000	0.000	0.000	0.000
52	A	94	PRO	0	0.104	0.018	28.806	0.004	0.004	0.000	0.000	0.000	0.000
53	A	95	THR	0	0.002	0.018	29.934	0.004	0.004	0.000	0.000	0.000	0.000
54	A	96	SER	0	-0.001	-0.028	28.718	0.003	0.003	0.000	0.000	0.000	0.000
55	A	97	LEU	0	0.020	0.017	23.276	0.005	0.005	0.000	0.000	0.000	0.000
56	A	98	GLN	0	-0.006	-0.015	26.851	0.008	0.008	0.000	0.000	0.000	0.000
57	A	99	LYS	1	0.777	0.868	29.466	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	100	LEU	0	0.045	0.039	22.152	0.005	0.005	0.000	0.000	0.000	0.000
59	A	101	PHE	0	0.061	0.021	21.870	0.007	0.007	0.000	0.000	0.000	0.000
60	A	102	ARG	1	0.897	0.966	26.499	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	103	GLU	-1	-0.771	-0.870	27.450	0.027	0.027	0.000	0.000	0.000	0.000
62	A	104	VAL	0	0.033	0.014	22.832	0.005	0.005	0.000	0.000	0.000	0.000
63	A	105	ARG	1	0.871	0.924	25.560	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	106	ILE	0	-0.010	-0.003	28.339	0.003	0.003	0.000	0.000	0.000	0.000
65	A	107	MET	0	-0.020	-0.013	24.853	0.001	0.001	0.000	0.000	0.000	0.000
66	A	108	LYS	1	0.891	0.975	21.740	-0.112	-0.112	0.000	0.000	0.000	0.000
67	A	109	ILE	0	-0.030	0.000	27.458	0.001	0.001	0.000	0.000	0.000	0.000
68	A	110	LEU	0	-0.033	-0.017	30.925	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	111	ASN	0	0.019	-0.003	29.512	0.012	0.012	0.000	0.000	0.000	0.000
70	A	112	HIS	0	0.043	0.029	31.927	0.004	0.004	0.000	0.000	0.000	0.000
71	A	113	PRO	0	0.023	0.008	32.634	0.004	0.004	0.000	0.000	0.000	0.000
72	A	114	ASN	0	-0.044	-0.031	33.040	0.002	0.002	0.000	0.000	0.000	0.000
73	A	115	ILE	0	-0.016	0.000	30.759	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	116	VAL	0	-0.020	-0.009	26.787	0.005	0.005	0.000	0.000	0.000	0.000
75	A	117	LYS	1	0.860	0.945	26.429	-0.089	-0.089	0.000	0.000	0.000	0.000
76	A	118	LEU	0	-0.024	-0.015	21.388	0.005	0.005	0.000	0.000	0.000	0.000
77	A	119	PHE	0	-0.008	-0.016	19.933	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	120	GLU	-1	-0.775	-0.888	13.656	0.462	0.462	0.000	0.000	0.000	0.000
79	A	121	VAL	0	-0.045	-0.021	17.430	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	122	ILE	0	0.022	0.026	10.655	0.017	0.017	0.000	0.000	0.000	0.000
81	A	123	GLU	-1	-0.819	-0.914	14.066	0.006	0.006	0.000	0.000	0.000	0.000
82	A	124	THR	0	-0.006	0.004	11.001	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	125	GLU	-1	-0.796	-0.888	14.111	-0.112	-0.112	0.000	0.000	0.000	0.000
84	A	126	LYS	1	0.895	0.926	14.954	0.149	0.149	0.000	0.000	0.000	0.000
85	A	127	THR	0	-0.055	-0.026	13.923	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	128	LEU	0	0.012	0.016	15.258	0.015	0.015	0.000	0.000	0.000	0.000
87	A	129	TYR	0	-0.010	-0.008	11.680	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	130	LEU	0	0.025	0.008	16.085	0.018	0.018	0.000	0.000	0.000	0.000
89	A	131	ILE	0	0.006	0.012	14.540	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	132	MET	0	0.019	0.003	18.563	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	133	GLU	-1	-0.749	-0.850	21.895	0.100	0.100	0.000	0.000	0.000	0.000
92	A	134	TYR	0	-0.019	-0.011	22.763	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	135	ALA	0	0.004	0.009	24.631	0.000	0.000	0.000	0.000	0.000	0.000
94	A	136	SER	0	-0.038	-0.031	27.159	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	137	GLY	0	0.009	0.011	28.453	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	138	GLY	0	-0.001	0.011	31.024	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	139	GLU	-1	-0.847	-0.947	32.402	0.020	0.020	0.000	0.000	0.000	0.000
98	A	140	VAL	0	-0.020	-0.029	35.098	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	141	PHE	0	-0.010	-0.012	38.358	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	142	ASP	-1	-0.816	-0.907	35.689	0.010	0.010	0.000	0.000	0.000	0.000
101	A	143	TYR	0	-0.048	-0.039	38.097	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	144	LEU	0	-0.067	-0.031	39.613	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	145	VAL	0	-0.029	-0.011	41.675	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	146	ALA	0	-0.043	-0.011	39.971	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	147	HIS	0	-0.058	-0.036	38.588	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	148	GLY	0	0.005	0.022	44.059	0.000	0.000	0.000	0.000	0.000	0.000
107	A	149	ARG	1	0.889	0.947	45.668	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	150	MET	0	0.006	0.032	41.372	0.001	0.001	0.000	0.000	0.000	0.000
109	A	151	LYS	1	0.888	0.931	45.037	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	152	GLU	-1	-0.737	-0.847	48.741	0.020	0.020	0.000	0.000	0.000	0.000
111	A	153	LYS	1	0.914	0.946	49.722	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	154	GLU	-1	-0.762	-0.849	43.708	0.026	0.026	0.000	0.000	0.000	0.000
113	A	155	ALA	0	0.044	0.026	44.910	0.002	0.002	0.000	0.000	0.000	0.000
114	A	156	ARG	1	0.819	0.897	45.600	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	157	SER	0	-0.023	-0.016	43.454	0.002	0.002	0.000	0.000	0.000	0.000
116	A	158	LYS	1	0.915	0.960	39.823	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	159	PHE	0	0.030	-0.004	41.696	0.001	0.001	0.000	0.000	0.000	0.000
118	A	160	ARG	1	0.818	0.904	44.144	-0.032	-0.032	0.000	0.000	0.000	0.000
119	A	161	GLN	0	0.014	0.006	37.963	0.000	0.000	0.000	0.000	0.000	0.000
120	A	162	ILE	0	0.010	0.008	39.769	0.001	0.001	0.000	0.000	0.000	0.000
121	A	163	VAL	0	-0.004	-0.008	40.865	0.000	0.000	0.000	0.000	0.000	0.000
122	A	164	SER	0	0.022	0.022	41.118	0.001	0.001	0.000	0.000	0.000	0.000
123	A	165	ALA	0	0.016	0.014	36.982	0.001	0.001	0.000	0.000	0.000	0.000
124	A	166	VAL	0	0.042	0.017	38.541	0.001	0.001	0.000	0.000	0.000	0.000
125	A	167	GLN	0	-0.011	-0.023	40.558	0.001	0.001	0.000	0.000	0.000	0.000
126	A	168	TYR	0	-0.032	-0.024	34.826	0.000	0.000	0.000	0.000	0.000	0.000
127	A	169	CYS	0	-0.042	-0.014	36.806	0.002	0.002	0.000	0.000	0.000	0.000
128	A	170	HIS	0	-0.046	-0.046	38.684	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	171	GLN	0	-0.065	-0.024	40.509	0.001	0.001	0.000	0.000	0.000	0.000
130	A	172	LYS	1	0.840	0.921	36.017	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	173	ARG	1	0.842	0.918	38.767	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	174	ILE	0	-0.009	0.011	34.525	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	175	VAL	0	0.014	-0.006	38.690	0.000	0.000	0.000	0.000	0.000	0.000
134	A	176	HIS	0	0.028	0.033	35.570	0.000	0.000	0.000	0.000	0.000	0.000
135	A	177	ARG	1	0.796	0.883	39.295	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	178	ASP	-1	-0.840	-0.882	37.698	0.009	0.009	0.000	0.000	0.000	0.000
137	A	179	LEU	0	-0.016	-0.008	38.676	0.001	0.001	0.000	0.000	0.000	0.000
138	A	180	LYS	1	0.760	0.876	35.826	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	181	ALA	0	0.004	0.010	38.285	0.002	0.002	0.000	0.000	0.000	0.000
140	A	182	GLU	-1	-0.737	-0.866	32.787	0.014	0.014	0.000	0.000	0.000	0.000
141	A	183	ASN	0	-0.095	-0.052	33.030	0.001	0.001	0.000	0.000	0.000	0.000
142	A	184	LEU	0	-0.031	-0.025	34.926	0.004	0.004	0.000	0.000	0.000	0.000
143	A	185	LEU	0	0.047	0.034	29.226	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	186	LEU	0	0.018	0.010	32.853	0.001	0.001	0.000	0.000	0.000	0.000
145	A	187	ASP	-1	-0.817	-0.910	30.303	0.064	0.064	0.000	0.000	0.000	0.000
146	A	188	ALA	0	0.000	-0.007	29.794	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	189	ASP	-1	-0.932	-0.952	31.816	0.063	0.063	0.000	0.000	0.000	0.000
148	A	190	MET	0	-0.068	-0.022	34.663	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	191	ASN	0	-0.037	-0.020	34.235	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	192	ILE	0	-0.015	-0.014	34.791	0.000	0.000	0.000	0.000	0.000	0.000
151	A	193	LYS	1	0.789	0.884	29.870	-0.072	-0.072	0.000	0.000	0.000	0.000
152	A	194	ILE	0	-0.004	-0.003	32.419	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	195	ALA	0	0.003	0.004	29.945	0.006	0.006	0.000	0.000	0.000	0.000
154	A	196	ASP	-1	-0.805	-0.917	28.314	0.035	0.035	0.000	0.000	0.000	0.000
155	A	197	PHE	0	0.013	0.018	31.049	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	198	GLY	0	-0.009	-0.020	33.819	0.003	0.003	0.000	0.000	0.000	0.000
157	A	199	PHE	0	-0.084	-0.028	27.346	0.001	0.001	0.000	0.000	0.000	0.000
158	A	200	SER	0	-0.073	-0.054	31.093	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	201	ASN	0	0.067	0.015	31.303	0.003	0.003	0.000	0.000	0.000	0.000
160	A	202	GLU	-1	-0.823	-0.858	28.837	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	203	PHE	0	0.018	-0.007	25.045	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	204	THR	0	0.009	0.026	26.130	0.004	0.004	0.000	0.000	0.000	0.000
163	A	205	VAL	0	0.119	0.049	27.559	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	206	GLY	0	-0.015	0.021	28.877	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	207	GLY	0	0.014	-0.012	29.780	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	208	LYS	1	0.823	0.906	31.612	0.015	0.015	0.000	0.000	0.000	0.000
167	A	209	LEU	0	-0.028	-0.023	35.536	0.000	0.000	0.000	0.000	0.000	0.000
168	A	210	ASP	-1	-0.807	-0.927	33.852	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	211	THR	0	-0.005	-0.007	34.972	0.003	0.003	0.000	0.000	0.000	0.000
170	A	212	PHE	0	-0.047	-0.019	36.238	0.003	0.003	0.000	0.000	0.000	0.000
171	A	213	CYS	0	-0.049	-0.013	37.800	0.000	0.000	0.000	0.000	0.000	0.000
172	A	214	GLY	0	0.059	0.046	39.320	0.000	0.000	0.000	0.000	0.000	0.000
173	A	215	SER	0	-0.003	-0.019	40.296	0.000	0.000	0.000	0.000	0.000	0.000
174	A	216	PRO	0	-0.021	-0.019	42.218	0.001	0.001	0.000	0.000	0.000	0.000
175	A	217	PRO	0	0.024	0.004	44.443	0.000	0.000	0.000	0.000	0.000	0.000
176	A	218	TYR	0	-0.001	0.000	42.399	0.001	0.001	0.000	0.000	0.000	0.000
177	A	219	ALA	0	0.015	0.032	45.924	0.001	0.001	0.000	0.000	0.000	0.000
178	A	220	ALA	0	0.010	0.008	47.141	0.000	0.000	0.000	0.000	0.000	0.000
179	A	221	PRO	0	0.026	0.006	49.857	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	222	GLU	-1	-0.792	-0.907	50.966	0.010	0.010	0.000	0.000	0.000	0.000
181	A	223	LEU	0	0.009	0.018	46.582	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	224	PHE	0	-0.018	-0.019	49.730	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	225	GLN	0	-0.021	-0.020	53.661	0.000	0.000	0.000	0.000	0.000	0.000
184	A	226	GLY	0	0.012	0.018	53.833	0.000	0.000	0.000	0.000	0.000	0.000
185	A	227	LYS	1	0.854	0.953	54.162	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	228	LYS	1	0.815	0.905	49.787	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	229	TYR	0	-0.005	-0.025	44.204	0.000	0.000	0.000	0.000	0.000	0.000
188	A	230	ASP	-1	-0.868	-0.938	45.647	0.013	0.013	0.000	0.000	0.000	0.000
189	A	231	GLY	0	0.057	0.033	45.852	0.000	0.000	0.000	0.000	0.000	0.000
190	A	232	PRO	0	0.023	-0.001	45.393	0.000	0.000	0.000	0.000	0.000	0.000
191	A	233	GLU	-1	-0.771	-0.891	46.398	0.016	0.016	0.000	0.000	0.000	0.000
192	A	234	VAL	0	-0.023	0.012	45.398	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	235	ASP	-1	-0.684	-0.841	41.969	0.022	0.022	0.000	0.000	0.000	0.000
194	A	236	VAL	0	-0.019	-0.007	44.868	0.001	0.001	0.000	0.000	0.000	0.000
195	A	237	TRP	0	0.000	0.004	47.883	0.000	0.000	0.000	0.000	0.000	0.000
196	A	238	SER	0	-0.001	-0.020	44.066	0.000	0.000	0.000	0.000	0.000	0.000
197	A	239	LEU	0	0.021	0.008	42.619	0.000	0.000	0.000	0.000	0.000	0.000
198	A	240	GLY	0	0.020	0.009	45.897	0.000	0.000	0.000	0.000	0.000	0.000
199	A	241	VAL	0	-0.026	-0.013	46.626	0.000	0.000	0.000	0.000	0.000	0.000
200	A	242	ILE	0	0.009	0.009	41.742	0.000	0.000	0.000	0.000	0.000	0.000
201	A	243	LEU	0	-0.009	0.018	45.114	0.000	0.000	0.000	0.000	0.000	0.000
202	A	244	TYR	0	-0.017	-0.036	47.566	0.000	0.000	0.000	0.000	0.000	0.000
203	A	245	THR	0	-0.064	-0.017	44.505	0.000	0.000	0.000	0.000	0.000	0.000
204	A	246	LEU	0	0.000	0.004	42.518	0.000	0.000	0.000	0.000	0.000	0.000
205	A	247	VAL	0	0.003	-0.014	46.179	0.000	0.000	0.000	0.000	0.000	0.000
206	A	248	SER	0	-0.088	-0.053	49.768	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	249	GLY	0	0.066	0.020	47.112	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	250	SER	0	-0.055	-0.013	47.807	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	251	LEU	0	0.080	0.023	45.409	0.001	0.001	0.000	0.000	0.000	0.000
210	A	252	PRO	0	-0.054	-0.008	49.321	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	253	PHE	0	-0.028	-0.038	50.846	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	254	ASP	-1	-0.818	-0.909	49.466	0.004	0.004	0.000	0.000	0.000	0.000
213	A	255	GLY	0	-0.053	-0.036	50.773	0.000	0.000	0.000	0.000	0.000	0.000
214	A	256	GLN	0	0.006	0.013	50.701	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	257	ASN	0	0.014	0.010	51.027	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	258	LEU	0	0.090	0.024	47.500	0.001	0.001	0.000	0.000	0.000	0.000
217	A	259	LYN	0	-0.007	0.040	51.467	0.001	0.001	0.000	0.000	0.000	0.000
218	A	260	GLU	-1	-0.800	-0.898	54.624	0.001	0.001	0.000	0.000	0.000	0.000
219	A	261	LEU	0	-0.014	0.013	49.451	0.001	0.001	0.000	0.000	0.000	0.000
220	A	262	ARG	1	0.929	0.932	52.969	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	263	GLU	-1	-0.930	-0.957	54.314	0.002	0.002	0.000	0.000	0.000	0.000
222	A	264	ARG	1	0.791	0.872	54.987	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	265	VAL	0	0.019	0.017	51.252	0.001	0.001	0.000	0.000	0.000	0.000
224	A	266	LEU	0	-0.033	-0.027	54.509	0.001	0.001	0.000	0.000	0.000	0.000
225	A	267	ARG	1	0.917	0.968	57.463	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	268	GLY	0	-0.004	0.001	56.837	0.000	0.000	0.000	0.000	0.000	0.000
227	A	269	LYS	1	0.870	0.934	57.922	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	270	TYR	0	0.068	0.045	55.450	0.000	0.000	0.000	0.000	0.000	0.000
229	A	271	ARG	1	0.919	0.968	57.255	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	272	ILE	0	0.075	0.046	56.975	0.001	0.001	0.000	0.000	0.000	0.000
231	A	273	PRO	0	-0.034	-0.006	54.983	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	274	PHE	0	0.047	-0.015	58.284	0.000	0.000	0.000	0.000	0.000	0.000
233	A	275	TYR	0	-0.029	-0.005	53.007	0.000	0.000	0.000	0.000	0.000	0.000
234	A	276	MET	0	-0.047	0.001	53.918	0.001	0.001	0.000	0.000	0.000	0.000
235	A	277	SER	0	0.022	-0.004	56.277	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	278	THR	0	0.103	0.025	58.355	0.000	0.000	0.000	0.000	0.000	0.000
237	A	279	ASP	-1	-0.847	-0.875	57.205	0.017	0.017	0.000	0.000	0.000	0.000
238	A	280	CYS	0	-0.008	0.002	53.517	0.001	0.001	0.000	0.000	0.000	0.000
239	A	281	GLU	-1	-0.826	-0.901	55.267	0.011	0.011	0.000	0.000	0.000	0.000
240	A	282	ASN	0	-0.006	-0.014	57.865	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	283	LEU	0	-0.006	0.013	51.220	0.000	0.000	0.000	0.000	0.000	0.000
242	A	284	LEU	0	0.011	-0.005	51.421	0.000	0.000	0.000	0.000	0.000	0.000
243	A	285	LYS	1	0.787	0.876	54.280	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	286	ARG	1	0.787	0.884	54.702	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	287	PHE	0	0.012	0.015	48.350	0.000	0.000	0.000	0.000	0.000	0.000
246	A	288	LEU	0	-0.029	-0.011	50.990	0.000	0.000	0.000	0.000	0.000	0.000
247	A	289	VAL	0	-0.031	-0.008	54.276	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	290	LEU	0	0.027	-0.008	55.623	0.000	0.000	0.000	0.000	0.000	0.000
249	A	291	ASN	0	-0.052	-0.021	56.993	0.000	0.000	0.000	0.000	0.000	0.000
250	A	292	PRO	0	0.054	0.017	53.041	0.000	0.000	0.000	0.000	0.000	0.000
251	A	293	ILE	0	-0.008	0.002	54.721	0.001	0.001	0.000	0.000	0.000	0.000
252	A	294	LYS	1	0.905	0.945	57.046	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	295	ARG	1	0.737	0.862	50.490	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	296	GLY	0	0.000	0.007	54.243	0.000	0.000	0.000	0.000	0.000	0.000
255	A	297	THR	0	0.019	0.002	51.045	0.000	0.000	0.000	0.000	0.000	0.000
256	A	298	LEU	0	0.091	0.045	45.007	0.000	0.000	0.000	0.000	0.000	0.000
257	A	299	GLU	-1	-0.829	-0.916	47.918	0.027	0.027	0.000	0.000	0.000	0.000
258	A	300	GLN	0	-0.013	-0.001	50.048	0.001	0.001	0.000	0.000	0.000	0.000
259	A	301	ILE	0	-0.039	-0.006	50.356	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	302	MET	0	-0.029	-0.011	46.490	0.000	0.000	0.000	0.000	0.000	0.000
261	A	303	LYS	1	0.969	0.986	50.110	-0.024	-0.024	0.000	0.000	0.000	0.000
262	A	304	ASP	-1	-0.852	-0.902	53.077	0.018	0.018	0.000	0.000	0.000	0.000
263	A	305	ARG	1	0.892	0.910	54.219	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	306	TRP	0	0.004	-0.017	49.088	0.001	0.001	0.000	0.000	0.000	0.000
265	A	307	ILE	0	-0.020	-0.021	48.647	0.001	0.001	0.000	0.000	0.000	0.000
266	A	308	ASN	0	0.023	0.008	50.162	0.003	0.003	0.000	0.000	0.000	0.000
267	A	309	ALA	0	-0.025	0.015	52.492	0.000	0.000	0.000	0.000	0.000	0.000
268	A	310	GLY	0	-0.069	-0.047	52.376	0.000	0.000	0.000	0.000	0.000	0.000
269	A	311	HIS	0	-0.076	-0.048	46.081	0.001	0.001	0.000	0.000	0.000	0.000
270	A	312	GLU	-1	-0.835	-0.908	51.534	0.024	0.024	0.000	0.000	0.000	0.000
271	A	313	GLU	-1	-0.930	-0.951	51.970	0.028	0.028	0.000	0.000	0.000	0.000
272	A	314	ASP	-1	-0.897	-0.960	47.095	0.038	0.038	0.000	0.000	0.000	0.000
273	A	315	GLU	-1	-0.883	-0.935	49.502	0.026	0.026	0.000	0.000	0.000	0.000
274	A	316	LEU	0	-0.073	-0.037	44.596	0.002	0.002	0.000	0.000	0.000	0.000
275	A	317	LYS	1	0.895	0.950	45.973	-0.037	-0.037	0.000	0.000	0.000	0.000
276	A	318	PRO	0	-0.011	-0.023	44.963	0.001	0.001	0.000	0.000	0.000	0.000
277	A	319	PHE	0	0.012	0.009	36.565	0.001	0.001	0.000	0.000	0.000	0.000
278	A	320	VAL	0	0.022	0.009	41.285	0.000	0.000	0.000	0.000	0.000	0.000
279	A	321	GLU	-1	-0.788	-0.875	34.146	0.064	0.064	0.000	0.000	0.000	0.000
280	A	322	PRO	0	-0.049	-0.011	35.640	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	323	GLU	-1	-0.865	-0.931	34.247	0.075	0.075	0.000	0.000	0.000	0.000
282	A	324	LEU	0	-0.038	-0.024	27.764	0.002	0.002	0.000	0.000	0.000	0.000
283	A	325	ASP	-1	-0.771	-0.893	31.981	0.100	0.100	0.000	0.000	0.000	0.000
284	A	326	ILE	0	-0.036	0.002	28.728	0.010	0.010	0.000	0.000	0.000	0.000
285	A	327	SER	0	0.018	-0.009	29.523	0.002	0.002	0.000	0.000	0.000	0.000
286	A	328	ASP	-1	-0.772	-0.853	29.420	0.109	0.109	0.000	0.000	0.000	0.000
287	A	329	GLN	0	0.005	-0.015	28.879	0.009	0.009	0.000	0.000	0.000	0.000
288	A	330	LYS	1	0.848	0.920	28.626	-0.098	-0.098	0.000	0.000	0.000	0.000
289	A	331	ARG	1	0.777	0.888	25.399	-0.124	-0.124	0.000	0.000	0.000	0.000
290	A	332	ILE	0	0.028	0.015	24.359	0.019	0.019	0.000	0.000	0.000	0.000
291	A	333	ASP	-1	-0.827	-0.912	24.257	0.138	0.138	0.000	0.000	0.000	0.000
292	A	334	ILE	0	-0.042	-0.018	22.202	0.010	0.010	0.000	0.000	0.000	0.000
293	A	335	MET	0	-0.054	-0.024	19.198	0.017	0.017	0.000	0.000	0.000	0.000
294	A	336	VAL	0	0.016	0.013	19.786	0.023	0.023	0.000	0.000	0.000	0.000
295	A	337	GLY	0	-0.046	-0.016	20.884	0.007	0.007	0.000	0.000	0.000	0.000
296	A	338	MET	0	-0.118	-0.059	16.540	0.022	0.022	0.000	0.000	0.000	0.000
297	A	339	GLY	0	-0.011	0.004	15.947	0.055	0.055	0.000	0.000	0.000	0.000
298	A	340	TYR	0	-0.044	-0.015	15.002	0.017	0.017	0.000	0.000	0.000	0.000
299	A	341	SER	0	0.036	0.004	18.604	-0.026	-0.026	0.000	0.000	0.000	0.000
300	A	342	GLN	0	0.060	0.005	21.701	0.011	0.011	0.000	0.000	0.000	0.000
301	A	343	GLU	-1	-0.962	-0.973	24.309	0.114	0.114	0.000	0.000	0.000	0.000
302	A	344	GLU	-1	-0.867	-0.930	18.395	0.243	0.243	0.000	0.000	0.000	0.000
303	A	345	ILE	0	0.005	0.003	21.480	0.004	0.004	0.000	0.000	0.000	0.000
304	A	346	GLN	0	0.026	0.007	23.006	0.000	0.000	0.000	0.000	0.000	0.000
305	A	347	GLU	-1	-0.825	-0.877	23.475	0.113	0.113	0.000	0.000	0.000	0.000
306	A	348	SER	0	-0.030	-0.059	19.863	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	349	LEU	0	-0.023	-0.004	23.000	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	350	SER	0	-0.067	-0.041	25.605	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	351	LYS	1	0.824	0.897	25.365	-0.104	-0.104	0.000	0.000	0.000	0.000
310	A	352	MET	0	-0.014	0.011	25.330	0.000	0.000	0.000	0.000	0.000	0.000
311	A	353	LYS	1	0.824	0.912	20.579	-0.169	-0.169	0.000	0.000	0.000	0.000
312	A	354	TYR	0	-0.043	-0.050	20.671	-0.011	-0.011	0.000	0.000	0.000	0.000
313	A	355	ASP	-1	-0.710	-0.802	16.820	0.234	0.234	0.000	0.000	0.000	0.000
314	A	356	GLU	-1	-0.851	-0.942	12.044	0.496	0.496	0.000	0.000	0.000	0.000
315	A	357	ILE	0	0.003	0.040	15.671	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	358	THR	0	0.001	-0.033	18.475	-0.026	-0.026	0.000	0.000	0.000	0.000
317	A	359	ALA	0	-0.009	-0.005	17.393	-0.018	-0.018	0.000	0.000	0.000	0.000
318	A	360	THR	0	-0.028	-0.044	16.850	0.002	0.002	0.000	0.000	0.000	0.000
319	A	361	TYR	0	0.011	-0.023	19.096	-0.018	-0.018	0.000	0.000	0.000	0.000
320	A	362	LEU	0	-0.038	-0.011	22.540	-0.020	-0.020	0.000	0.000	0.000	0.000
321	A	363	LEU	0	-0.057	-0.032	18.338	-0.017	-0.017	0.000	0.000	0.000	0.000
322	A	364	LEU	0	-0.014	-0.014	21.399	-0.012	-0.012	0.000	0.000	0.000	0.000
323	A	365	GLY	0	-0.039	-0.005	23.666	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	366	ARG	1	0.837	0.927	24.311	-0.126	-0.126	0.000	0.000	0.000	0.000

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