FMO DATABASE

FMODB ID: KG433

Calculation Name: 4P47-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4P47

Chain ID: A

ChEMBL ID:
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UniProt ID: A6X7C5

Base Structure: X-ray

Registration Date: 2023-09-23

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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4779659.380879
FMO2-HF: Nuclear repulsion	4656387.51821
FMO2-HF: Total energy	-123271.862669
FMO2-MP2: Total energy	-123635.047615

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:26:GLU)

Summations of interaction energy for fragment #1(A:26:GLU)

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.
24.5	25.625	11.976	-6.637	-6.464	-0.044

Interaction energy analysis for fragmet #1(A:26:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.967 / q_NPA : -0.992

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	28	ARG	1	0.803	0.875	2.677	-40.039	-37.115	0.328	-1.263	-1.989	0.005
4	A	29	SER	0	-0.001	0.007	4.061	-8.703	-8.468	0.002	-0.035	-0.202	0.000
5	A	30	GLN	0	-0.040	-0.031	7.084	-3.215	-3.215	0.000	0.000	0.000	0.000
6	A	31	THR	0	-0.082	-0.056	10.106	-1.683	-1.683	0.000	0.000	0.000	0.000
7	A	32	ILE	0	-0.010	0.008	13.674	-0.313	-0.313	0.000	0.000	0.000	0.000
8	A	33	LYS	1	0.769	0.855	16.507	-15.564	-15.564	0.000	0.000	0.000	0.000
9	A	34	PHE	0	0.023	0.007	20.265	-0.055	-0.055	0.000	0.000	0.000	0.000
10	A	35	ALA	0	0.012	0.006	22.090	-0.327	-0.327	0.000	0.000	0.000	0.000
11	A	36	ALA	0	0.042	0.021	25.826	0.028	0.028	0.000	0.000	0.000	0.000
12	A	37	ALA	0	0.047	0.025	29.067	-0.067	-0.067	0.000	0.000	0.000	0.000
13	A	38	ASN	0	-0.051	-0.013	32.248	-0.443	-0.443	0.000	0.000	0.000	0.000
14	A	39	SER	0	0.041	0.009	31.848	0.330	0.330	0.000	0.000	0.000	0.000
15	A	40	LYS	1	0.892	0.911	27.333	-11.070	-11.070	0.000	0.000	0.000	0.000
16	A	41	GLY	0	0.025	0.029	32.442	-0.271	-0.271	0.000	0.000	0.000	0.000
17	A	42	HIS	0	0.054	0.045	33.432	0.084	0.084	0.000	0.000	0.000	0.000
18	A	43	PRO	0	0.065	0.030	31.934	0.350	0.350	0.000	0.000	0.000	0.000
19	A	44	GLN	0	0.021	0.017	28.996	0.203	0.203	0.000	0.000	0.000	0.000
20	A	45	VAL	0	-0.011	-0.010	27.887	0.453	0.453	0.000	0.000	0.000	0.000
21	A	46	THR	0	0.039	0.020	27.261	0.320	0.320	0.000	0.000	0.000	0.000
22	A	47	GLY	0	0.025	0.017	25.876	0.303	0.303	0.000	0.000	0.000	0.000
23	A	48	MET	0	-0.065	-0.030	23.489	0.365	0.365	0.000	0.000	0.000	0.000
24	A	49	GLU	-1	-0.870	-0.929	22.543	11.577	11.577	0.000	0.000	0.000	0.000
25	A	50	LYS	1	0.851	0.929	20.157	-13.366	-13.366	0.000	0.000	0.000	0.000
26	A	51	PHE	0	0.024	0.009	17.065	0.582	0.582	0.000	0.000	0.000	0.000
27	A	52	ALA	0	-0.002	-0.011	18.163	0.854	0.854	0.000	0.000	0.000	0.000
28	A	53	GLU	-1	-0.825	-0.886	17.544	16.650	16.650	0.000	0.000	0.000	0.000
29	A	54	LEU	0	-0.017	0.007	17.081	0.706	0.706	0.000	0.000	0.000	0.000
30	A	55	VAL	0	-0.001	-0.003	12.785	0.970	0.970	0.000	0.000	0.000	0.000
31	A	56	LYS	1	0.805	0.906	12.719	-14.637	-14.637	0.000	0.000	0.000	0.000
32	A	57	GLU	-1	-0.830	-0.929	13.125	16.296	16.296	0.000	0.000	0.000	0.000
33	A	58	LYS	1	0.785	0.879	11.587	-15.717	-15.717	0.000	0.000	0.000	0.000
34	A	59	SER	0	-0.030	-0.023	8.717	1.727	1.727	0.000	0.000	0.000	0.000
35	A	60	GLY	0	0.008	0.010	8.674	2.802	2.802	0.000	0.000	0.000	0.000
36	A	61	GLY	0	-0.056	-0.034	10.863	0.350	0.350	0.000	0.000	0.000	0.000
37	A	62	GLN	0	-0.042	-0.007	6.215	0.504	0.504	0.000	0.000	0.000	0.000
38	A	63	ILE	0	0.027	0.011	8.540	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	64	ASN	0	-0.007	0.003	11.028	-2.360	-2.360	0.000	0.000	0.000	0.000
40	A	65	VAL	0	0.028	0.002	14.479	-0.144	-0.144	0.000	0.000	0.000	0.000
41	A	66	LYS	1	0.922	0.981	17.458	-14.175	-14.175	0.000	0.000	0.000	0.000
42	A	67	LEU	0	0.015	0.000	20.476	-0.260	-0.260	0.000	0.000	0.000	0.000
43	A	68	PHE	0	-0.058	-0.042	22.090	-0.068	-0.068	0.000	0.000	0.000	0.000
44	A	69	PRO	0	0.030	0.017	26.431	-0.147	-0.147	0.000	0.000	0.000	0.000
45	A	70	GLY	0	0.012	-0.010	29.356	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	71	GLY	0	0.020	0.011	31.655	-0.245	-0.245	0.000	0.000	0.000	0.000
47	A	72	VAL	0	-0.060	-0.022	29.229	-0.069	-0.069	0.000	0.000	0.000	0.000
48	A	73	LEU	0	-0.039	-0.019	25.428	0.056	0.056	0.000	0.000	0.000	0.000
49	A	74	GLY	0	-0.023	-0.010	29.951	0.002	0.002	0.000	0.000	0.000	0.000
50	A	75	SER	0	0.016	0.012	32.457	0.049	0.049	0.000	0.000	0.000	0.000
51	A	76	ASP	-1	-0.794	-0.910	31.419	9.775	9.775	0.000	0.000	0.000	0.000
52	A	77	PRO	0	0.029	-0.008	31.108	0.265	0.265	0.000	0.000	0.000	0.000
53	A	78	GLN	0	0.013	0.028	31.866	-0.066	-0.066	0.000	0.000	0.000	0.000
54	A	79	THR	0	0.006	-0.006	26.853	0.327	0.327	0.000	0.000	0.000	0.000
55	A	80	LEU	0	-0.014	-0.002	27.018	0.457	0.457	0.000	0.000	0.000	0.000
56	A	81	SER	0	0.002	-0.008	27.127	0.289	0.289	0.000	0.000	0.000	0.000
57	A	82	GLY	0	0.021	0.007	26.684	0.221	0.221	0.000	0.000	0.000	0.000
58	A	83	LEU	0	-0.009	0.006	22.106	0.461	0.461	0.000	0.000	0.000	0.000
59	A	84	GLN	0	-0.056	-0.011	22.869	0.318	0.318	0.000	0.000	0.000	0.000
60	A	85	GLY	0	-0.002	0.006	24.473	0.175	0.175	0.000	0.000	0.000	0.000
61	A	86	GLY	0	-0.036	-0.020	21.424	0.360	0.360	0.000	0.000	0.000	0.000
62	A	87	VAL	0	-0.025	-0.003	21.009	0.492	0.492	0.000	0.000	0.000	0.000
63	A	88	VAL	0	-0.032	-0.013	21.866	0.233	0.233	0.000	0.000	0.000	0.000
64	A	89	GLU	-1	-0.761	-0.842	16.156	15.772	15.772	0.000	0.000	0.000	0.000
65	A	90	MET	0	0.016	0.011	18.083	0.348	0.348	0.000	0.000	0.000	0.000
66	A	91	THR	0	-0.034	-0.025	21.041	-0.500	-0.500	0.000	0.000	0.000	0.000
67	A	92	VAL	0	-0.008	0.002	23.994	0.240	0.240	0.000	0.000	0.000	0.000
68	A	93	MET	0	-0.008	0.022	26.584	-0.343	-0.343	0.000	0.000	0.000	0.000
69	A	94	ASN	0	0.060	0.021	30.087	0.206	0.206	0.000	0.000	0.000	0.000
70	A	95	ALA	0	0.037	0.009	30.691	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	96	GLY	0	0.064	0.043	31.842	0.032	0.032	0.000	0.000	0.000	0.000
72	A	97	ILE	0	-0.043	-0.022	32.752	-0.165	-0.165	0.000	0.000	0.000	0.000
73	A	98	LEU	0	0.034	0.017	28.094	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	99	SER	0	-0.040	-0.014	32.249	-0.063	-0.063	0.000	0.000	0.000	0.000
75	A	100	SER	0	-0.027	-0.022	34.962	-0.140	-0.140	0.000	0.000	0.000	0.000
76	A	101	THR	0	-0.055	-0.024	29.661	0.037	0.037	0.000	0.000	0.000	0.000
77	A	102	VAL	0	0.000	-0.007	29.358	0.047	0.047	0.000	0.000	0.000	0.000
78	A	103	LYS	1	0.831	0.897	32.738	-7.325	-7.325	0.000	0.000	0.000	0.000
79	A	104	ALA	0	0.024	0.019	33.579	-0.112	-0.112	0.000	0.000	0.000	0.000
80	A	105	PHE	0	0.083	0.020	27.860	-0.066	-0.066	0.000	0.000	0.000	0.000
81	A	106	GLH	0	-0.052	-0.045	34.013	-0.037	-0.037	0.000	0.000	0.000	0.000
82	A	107	ALA	0	-0.003	-0.006	36.078	-0.180	-0.180	0.000	0.000	0.000	0.000
83	A	108	VAL	0	-0.039	-0.024	33.401	-0.076	-0.076	0.000	0.000	0.000	0.000
84	A	109	ASP	-1	-0.893	-0.941	36.853	7.651	7.651	0.000	0.000	0.000	0.000
85	A	110	LEU	0	-0.056	-0.009	39.838	-0.235	-0.235	0.000	0.000	0.000	0.000
86	A	111	PRO	0	0.032	0.005	41.999	0.082	0.082	0.000	0.000	0.000	0.000
87	A	112	PHE	0	0.002	-0.007	44.720	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	113	LEU	0	-0.033	0.013	39.014	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	114	PHE	0	0.040	0.017	36.606	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	115	ASN	0	-0.035	-0.041	41.598	-0.128	-0.128	0.000	0.000	0.000	0.000
91	A	116	SER	0	-0.027	-0.037	40.234	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	117	GLY	0	0.068	0.021	37.269	0.078	0.078	0.000	0.000	0.000	0.000
93	A	118	GLU	-1	-0.788	-0.871	35.689	7.656	7.656	0.000	0.000	0.000	0.000
94	A	119	GLU	-1	-0.798	-0.878	36.145	7.029	7.029	0.000	0.000	0.000	0.000
95	A	120	ALA	0	0.021	0.010	35.702	0.061	0.061	0.000	0.000	0.000	0.000
96	A	121	ASP	-1	-0.771	-0.861	31.935	9.130	9.130	0.000	0.000	0.000	0.000
97	A	122	LYS	1	0.785	0.876	31.680	-7.377	-7.377	0.000	0.000	0.000	0.000
98	A	123	VAL	0	0.001	0.011	33.151	0.033	0.033	0.000	0.000	0.000	0.000
99	A	124	MET	0	-0.065	-0.033	30.533	0.030	0.030	0.000	0.000	0.000	0.000
100	A	125	ASP	-1	-0.806	-0.878	26.871	10.523	10.523	0.000	0.000	0.000	0.000
101	A	126	GLY	0	0.045	0.038	28.026	0.132	0.132	0.000	0.000	0.000	0.000
102	A	127	PRO	0	-0.018	-0.011	29.377	0.244	0.244	0.000	0.000	0.000	0.000
103	A	128	PHE	0	0.072	0.036	30.297	0.164	0.164	0.000	0.000	0.000	0.000
104	A	129	GLY	0	0.058	0.041	29.554	0.077	0.077	0.000	0.000	0.000	0.000
105	A	130	THR	0	0.005	-0.005	24.813	0.413	0.413	0.000	0.000	0.000	0.000
106	A	131	ASN	0	-0.038	-0.054	26.572	0.593	0.593	0.000	0.000	0.000	0.000
107	A	132	LEU	0	-0.032	0.013	29.237	-0.086	-0.086	0.000	0.000	0.000	0.000
108	A	133	MET	0	-0.004	-0.005	23.010	0.164	0.164	0.000	0.000	0.000	0.000
109	A	134	LYS	1	0.882	0.934	23.570	-9.785	-9.785	0.000	0.000	0.000	0.000
110	A	135	ARG	1	0.873	0.936	25.045	-8.695	-8.695	0.000	0.000	0.000	0.000
111	A	136	LEU	0	-0.007	0.015	23.949	-0.117	-0.117	0.000	0.000	0.000	0.000
112	A	137	PRO	0	0.036	0.024	21.210	0.103	0.103	0.000	0.000	0.000	0.000
113	A	138	ASP	-1	-0.900	-0.948	22.774	10.988	10.988	0.000	0.000	0.000	0.000
114	A	139	THR	0	-0.097	-0.053	25.609	-0.214	-0.214	0.000	0.000	0.000	0.000
115	A	140	GLY	0	0.033	0.015	22.820	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	141	LEU	0	-0.055	-0.025	22.135	0.510	0.510	0.000	0.000	0.000	0.000
117	A	142	ILE	0	0.026	0.013	17.309	-0.108	-0.108	0.000	0.000	0.000	0.000
118	A	143	GLY	0	0.010	0.006	20.537	0.021	0.021	0.000	0.000	0.000	0.000
119	A	144	LEU	0	-0.023	-0.014	16.902	0.245	0.245	0.000	0.000	0.000	0.000
120	A	145	ALA	0	0.034	0.011	20.418	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	146	TYR	0	-0.029	-0.017	23.419	-0.133	-0.133	0.000	0.000	0.000	0.000
122	A	147	TRP	0	-0.009	0.002	22.650	-0.118	-0.118	0.000	0.000	0.000	0.000
123	A	148	GLU	-1	-0.773	-0.822	28.648	8.202	8.202	0.000	0.000	0.000	0.000
124	A	149	LEU	0	-0.061	-0.017	32.389	0.146	0.146	0.000	0.000	0.000	0.000
125	A	150	GLY	0	0.056	0.022	34.979	-0.128	-0.128	0.000	0.000	0.000	0.000
126	A	151	PHE	0	-0.021	-0.014	38.011	0.026	0.026	0.000	0.000	0.000	0.000
127	A	152	ARG	1	0.729	0.848	40.936	-7.156	-7.156	0.000	0.000	0.000	0.000
128	A	153	ASN	0	0.005	-0.015	43.518	-0.122	-0.122	0.000	0.000	0.000	0.000
129	A	154	LEU	0	0.028	0.008	47.006	0.037	0.037	0.000	0.000	0.000	0.000
130	A	155	THR	0	-0.006	-0.011	50.238	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	156	ASN	0	0.037	0.001	52.796	-0.103	-0.103	0.000	0.000	0.000	0.000
132	A	157	ASN	0	0.037	0.022	56.376	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	158	ARG	1	0.781	0.892	59.520	-5.183	-5.183	0.000	0.000	0.000	0.000
134	A	159	HIS	0	0.021	-0.010	60.886	-0.137	-0.137	0.000	0.000	0.000	0.000
135	A	160	PRO	0	0.008	0.008	59.061	0.094	0.094	0.000	0.000	0.000	0.000
136	A	161	VAL	0	-0.019	0.000	55.523	-0.060	-0.060	0.000	0.000	0.000	0.000
137	A	162	ALA	0	-0.008	-0.004	56.436	0.097	0.097	0.000	0.000	0.000	0.000
138	A	163	LYS	1	0.850	0.926	57.119	-4.974	-4.974	0.000	0.000	0.000	0.000
139	A	164	LEU	0	0.033	0.010	56.261	0.032	0.032	0.000	0.000	0.000	0.000
140	A	165	GLU	-1	-0.883	-0.956	58.054	5.052	5.052	0.000	0.000	0.000	0.000
141	A	166	ASP	-1	-0.809	-0.879	59.267	5.031	5.031	0.000	0.000	0.000	0.000
142	A	167	ILE	0	-0.008	-0.004	54.205	0.033	0.033	0.000	0.000	0.000	0.000
143	A	168	ALA	0	0.022	0.018	58.159	0.029	0.029	0.000	0.000	0.000	0.000
144	A	169	GLY	0	-0.025	-0.013	60.663	-0.054	-0.054	0.000	0.000	0.000	0.000
145	A	170	LEU	0	-0.031	-0.006	57.744	0.009	0.009	0.000	0.000	0.000	0.000
146	A	171	LYS	1	0.821	0.887	57.694	-5.079	-5.079	0.000	0.000	0.000	0.000
147	A	172	ILE	0	-0.003	0.014	51.767	0.027	0.027	0.000	0.000	0.000	0.000
148	A	173	ARG	1	0.890	0.951	45.307	-6.583	-6.583	0.000	0.000	0.000	0.000
149	A	174	THR	0	-0.002	-0.023	48.194	0.035	0.035	0.000	0.000	0.000	0.000
150	A	175	LEU	0	-0.046	-0.019	41.494	0.032	0.032	0.000	0.000	0.000	0.000
151	A	176	GLN	0	-0.029	-0.029	44.932	-0.152	-0.152	0.000	0.000	0.000	0.000
152	A	177	SER	0	0.019	0.032	41.611	-0.066	-0.066	0.000	0.000	0.000	0.000
153	A	178	PRO	0	0.027	-0.016	43.045	-0.100	-0.100	0.000	0.000	0.000	0.000
154	A	179	VAL	0	0.036	0.026	42.293	-0.146	-0.146	0.000	0.000	0.000	0.000
155	A	180	PRO	0	0.022	0.020	43.666	-0.134	-0.134	0.000	0.000	0.000	0.000
156	A	181	VAL	0	0.032	0.031	46.530	-0.151	-0.151	0.000	0.000	0.000	0.000
157	A	182	ALA	0	-0.018	-0.007	48.684	-0.155	-0.155	0.000	0.000	0.000	0.000
158	A	183	LEU	0	0.004	0.007	46.590	-0.113	-0.113	0.000	0.000	0.000	0.000
159	A	184	PHE	0	0.029	-0.004	48.062	-0.114	-0.114	0.000	0.000	0.000	0.000
160	A	185	ASN	0	-0.039	-0.023	52.245	-0.196	-0.196	0.000	0.000	0.000	0.000
161	A	186	ALA	0	-0.040	-0.012	52.848	-0.117	-0.117	0.000	0.000	0.000	0.000
162	A	187	LEU	0	-0.040	-0.022	51.201	-0.068	-0.068	0.000	0.000	0.000	0.000
163	A	188	GLY	0	0.015	0.013	55.359	-0.069	-0.069	0.000	0.000	0.000	0.000
164	A	189	ALA	0	-0.016	0.006	54.948	-0.083	-0.083	0.000	0.000	0.000	0.000
165	A	190	ASN	0	-0.057	-0.039	56.258	0.033	0.033	0.000	0.000	0.000	0.000
166	A	191	ALA	0	0.028	0.007	51.443	0.029	0.029	0.000	0.000	0.000	0.000
167	A	192	VAL	0	0.008	0.009	52.590	0.051	0.051	0.000	0.000	0.000	0.000
168	A	193	PRO	0	-0.003	0.006	50.296	0.128	0.128	0.000	0.000	0.000	0.000
169	A	194	LEU	0	0.044	0.009	49.790	-0.096	-0.096	0.000	0.000	0.000	0.000
170	A	195	PRO	0	0.027	0.014	47.526	0.193	0.193	0.000	0.000	0.000	0.000
171	A	196	TYR	0	0.005	0.003	44.663	-0.056	-0.056	0.000	0.000	0.000	0.000
172	A	197	THR	0	-0.016	-0.018	46.431	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	198	GLU	-1	-0.891	-0.939	48.035	5.989	5.989	0.000	0.000	0.000	0.000
174	A	199	LEU	0	-0.050	-0.023	48.599	-0.123	-0.123	0.000	0.000	0.000	0.000
175	A	200	TYR	0	-0.012	-0.026	51.496	-0.107	-0.107	0.000	0.000	0.000	0.000
176	A	201	THR	0	0.078	0.021	53.119	-0.061	-0.061	0.000	0.000	0.000	0.000
177	A	202	ALA	0	-0.027	0.000	54.764	-0.126	-0.126	0.000	0.000	0.000	0.000
178	A	203	LEU	0	-0.056	-0.013	52.631	-0.088	-0.088	0.000	0.000	0.000	0.000
179	A	204	GLU	-1	-0.894	-0.946	56.979	5.392	5.392	0.000	0.000	0.000	0.000
180	A	205	THR	0	-0.068	-0.046	59.055	-0.112	-0.112	0.000	0.000	0.000	0.000
181	A	206	GLY	0	-0.049	-0.006	60.287	-0.095	-0.095	0.000	0.000	0.000	0.000
182	A	207	THR	0	-0.017	-0.017	59.580	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	208	VAL	0	-0.032	0.000	54.363	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	209	ASP	-1	-0.779	-0.869	57.844	5.129	5.129	0.000	0.000	0.000	0.000
185	A	210	GLY	0	0.022	-0.014	55.066	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	211	GLN	0	-0.003	0.011	48.159	0.148	0.148	0.000	0.000	0.000	0.000
187	A	212	GLU	-1	-0.749	-0.836	45.784	6.757	6.757	0.000	0.000	0.000	0.000
188	A	213	ASN	0	-0.043	-0.034	43.712	0.257	0.257	0.000	0.000	0.000	0.000
189	A	214	PRO	0	0.041	0.033	40.091	-0.106	-0.106	0.000	0.000	0.000	0.000
190	A	215	ASN	0	0.030	0.000	42.748	-0.224	-0.224	0.000	0.000	0.000	0.000
191	A	216	ALA	0	0.064	0.029	40.834	-0.103	-0.103	0.000	0.000	0.000	0.000
192	A	217	ASN	0	-0.044	-0.033	42.085	0.054	0.054	0.000	0.000	0.000	0.000
193	A	218	ILE	0	0.017	0.010	44.375	-0.090	-0.090	0.000	0.000	0.000	0.000
194	A	219	ILE	0	0.027	0.019	45.223	-0.142	-0.142	0.000	0.000	0.000	0.000
195	A	220	ASN	0	-0.020	-0.017	40.586	-0.088	-0.088	0.000	0.000	0.000	0.000
196	A	221	ALA	0	-0.041	-0.020	44.762	0.034	0.034	0.000	0.000	0.000	0.000
197	A	222	LYS	1	0.855	0.915	47.445	-6.274	-6.274	0.000	0.000	0.000	0.000
198	A	223	PHE	0	0.038	0.016	47.438	-0.131	-0.131	0.000	0.000	0.000	0.000
199	A	224	TYR	0	0.007	-0.030	50.294	-0.063	-0.063	0.000	0.000	0.000	0.000
200	A	225	GLU	-1	-0.805	-0.845	53.432	5.806	5.806	0.000	0.000	0.000	0.000
201	A	226	VAL	0	-0.018	0.003	54.486	-0.118	-0.118	0.000	0.000	0.000	0.000
202	A	227	GLN	0	-0.045	-0.013	53.160	0.032	0.032	0.000	0.000	0.000	0.000
203	A	228	LYS	1	0.919	0.954	56.313	-5.187	-5.187	0.000	0.000	0.000	0.000
204	A	229	TYR	0	-0.016	0.012	56.387	-0.044	-0.044	0.000	0.000	0.000	0.000
205	A	230	LEU	0	0.014	0.005	48.522	0.065	0.065	0.000	0.000	0.000	0.000
206	A	231	THR	0	0.011	-0.009	52.280	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	232	LEU	0	-0.045	-0.006	47.099	0.109	0.109	0.000	0.000	0.000	0.000
208	A	233	THR	0	-0.010	-0.053	48.666	0.019	0.019	0.000	0.000	0.000	0.000
209	A	234	ARG	1	0.804	0.879	44.233	-6.558	-6.558	0.000	0.000	0.000	0.000
210	A	235	HIS	0	0.014	0.022	44.779	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	236	GLN	0	-0.032	-0.028	41.692	-0.064	-0.064	0.000	0.000	0.000	0.000
212	A	237	TYR	0	-0.015	-0.027	34.524	0.038	0.038	0.000	0.000	0.000	0.000
213	A	238	ASN	0	-0.031	-0.008	36.518	-0.044	-0.044	0.000	0.000	0.000	0.000
214	A	239	PRO	0	0.087	0.053	31.847	0.121	0.121	0.000	0.000	0.000	0.000
215	A	240	GLN	0	-0.038	-0.040	29.599	0.181	0.181	0.000	0.000	0.000	0.000
216	A	241	ILE	0	-0.007	-0.005	25.221	0.038	0.038	0.000	0.000	0.000	0.000
217	A	242	VAL	0	0.022	0.013	21.137	0.017	0.017	0.000	0.000	0.000	0.000
218	A	243	MET	0	-0.045	-0.022	21.753	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	244	ILE	0	0.022	0.001	15.096	0.311	0.311	0.000	0.000	0.000	0.000
220	A	245	SER	0	-0.010	-0.028	18.984	-0.189	-0.189	0.000	0.000	0.000	0.000
221	A	246	LYS	1	0.834	0.905	17.668	-13.413	-13.413	0.000	0.000	0.000	0.000
222	A	247	LYS	1	0.896	0.953	17.026	-12.745	-12.745	0.000	0.000	0.000	0.000
223	A	248	PHE	0	0.019	0.003	12.537	0.545	0.545	0.000	0.000	0.000	0.000
224	A	249	TRP	0	0.094	0.031	13.399	1.619	1.619	0.000	0.000	0.000	0.000
225	A	250	ASP	-1	-0.818	-0.901	12.303	16.522	16.522	0.000	0.000	0.000	0.000
226	A	251	ARG	1	0.822	0.909	11.763	-17.877	-17.877	0.000	0.000	0.000	0.000
227	A	252	LEU	0	-0.023	0.016	8.562	2.563	2.563	0.000	0.000	0.000	0.000
228	A	253	ASN	0	-0.015	-0.019	2.613	-7.976	-6.765	0.784	-0.856	-1.138	0.002
229	A	254	ASP	-1	-0.791	-0.910	5.850	20.097	20.097	0.000	0.000	0.000	0.000
230	A	255	GLU	-1	-0.853	-0.929	1.831	26.478	23.233	10.862	-4.483	-3.135	-0.051
231	A	256	GLU	-1	-0.724	-0.831	5.640	36.328	36.328	0.000	0.000	0.000	0.000
232	A	257	LYS	1	0.785	0.904	7.620	-23.373	-23.373	0.000	0.000	0.000	0.000
233	A	258	ALA	0	0.078	0.043	9.378	-1.155	-1.155	0.000	0.000	0.000	0.000
234	A	259	VAL	0	-0.057	-0.018	8.617	-1.254	-1.254	0.000	0.000	0.000	0.000
235	A	260	ILE	0	0.004	-0.004	11.218	-1.481	-1.481	0.000	0.000	0.000	0.000
236	A	261	GLU	-1	-0.902	-0.967	13.189	15.849	15.849	0.000	0.000	0.000	0.000
237	A	262	GLN	0	0.002	0.003	11.954	-1.358	-1.358	0.000	0.000	0.000	0.000
238	A	263	ALA	0	0.022	0.016	15.495	-0.858	-0.858	0.000	0.000	0.000	0.000
239	A	264	ALA	0	-0.017	-0.012	17.323	-0.787	-0.787	0.000	0.000	0.000	0.000
240	A	265	VAL	0	0.005	-0.013	19.215	-0.730	-0.730	0.000	0.000	0.000	0.000
241	A	266	GLU	-1	-0.831	-0.904	18.460	13.930	13.930	0.000	0.000	0.000	0.000
242	A	267	ALA	0	-0.022	-0.020	21.104	-0.467	-0.467	0.000	0.000	0.000	0.000
243	A	268	ARG	1	0.748	0.843	22.947	-11.327	-11.327	0.000	0.000	0.000	0.000
244	A	269	ASP	-1	-0.792	-0.863	25.290	10.259	10.259	0.000	0.000	0.000	0.000
245	A	270	TYR	0	-0.024	-0.013	25.606	-0.401	-0.401	0.000	0.000	0.000	0.000
246	A	271	GLN	0	0.002	-0.004	26.935	-0.326	-0.326	0.000	0.000	0.000	0.000
247	A	272	ARG	1	0.786	0.873	28.664	-10.081	-10.081	0.000	0.000	0.000	0.000
248	A	273	LYS	1	0.805	0.889	30.728	-9.386	-9.386	0.000	0.000	0.000	0.000
249	A	274	VAL	0	0.037	0.020	30.499	-0.286	-0.286	0.000	0.000	0.000	0.000
250	A	275	SER	0	-0.076	-0.063	32.757	-0.270	-0.270	0.000	0.000	0.000	0.000
251	A	276	ARG	1	0.754	0.821	33.572	-8.857	-8.857	0.000	0.000	0.000	0.000
252	A	277	GLU	-1	-0.810	-0.883	34.231	8.504	8.504	0.000	0.000	0.000	0.000
253	A	278	GLN	0	-0.020	-0.015	34.835	-0.334	-0.334	0.000	0.000	0.000	0.000
254	A	279	ASP	-1	-0.875	-0.921	38.699	7.097	7.097	0.000	0.000	0.000	0.000
255	A	280	ALA	0	0.001	0.000	40.709	-0.215	-0.215	0.000	0.000	0.000	0.000
256	A	281	THR	0	-0.009	-0.009	41.104	-0.198	-0.198	0.000	0.000	0.000	0.000
257	A	282	ALA	0	0.033	0.018	42.704	-0.175	-0.175	0.000	0.000	0.000	0.000
258	A	283	LEU	0	-0.027	-0.015	44.473	-0.215	-0.215	0.000	0.000	0.000	0.000
259	A	284	ASP	-1	-0.857	-0.909	46.537	6.274	6.274	0.000	0.000	0.000	0.000
260	A	285	GLU	-1	-0.955	-0.986	45.248	6.758	6.758	0.000	0.000	0.000	0.000
261	A	286	ILE	0	0.004	-0.007	46.947	-0.159	-0.159	0.000	0.000	0.000	0.000
262	A	287	LYS	1	0.839	0.912	48.354	-6.440	-6.440	0.000	0.000	0.000	0.000
263	A	288	LYS	1	0.897	0.948	51.137	-6.025	-6.025	0.000	0.000	0.000	0.000
264	A	289	THR	0	-0.083	-0.042	51.833	-0.078	-0.078	0.000	0.000	0.000	0.000
265	A	290	GLY	0	-0.004	0.004	54.524	-0.089	-0.089	0.000	0.000	0.000	0.000
266	A	291	MET	0	-0.061	-0.004	52.867	-0.039	-0.039	0.000	0.000	0.000	0.000
267	A	292	GLN	0	0.003	-0.004	55.375	-0.031	-0.031	0.000	0.000	0.000	0.000
268	A	293	VAL	0	-0.008	-0.010	50.596	0.029	0.029	0.000	0.000	0.000	0.000
269	A	294	THR	0	-0.056	-0.023	53.346	-0.133	-0.133	0.000	0.000	0.000	0.000
270	A	295	GLU	-1	-0.758	-0.864	48.674	6.373	6.373	0.000	0.000	0.000	0.000
271	A	296	LEU	0	-0.018	0.003	51.139	-0.132	-0.132	0.000	0.000	0.000	0.000
272	A	297	THR	0	0.019	0.013	51.382	0.081	0.081	0.000	0.000	0.000	0.000
273	A	298	PRO	0	0.083	0.046	49.165	0.023	0.023	0.000	0.000	0.000	0.000
274	A	299	GLH	0	-0.038	-0.046	50.763	0.014	0.014	0.000	0.000	0.000	0.000
275	A	300	GLU	-1	-0.793	-0.861	54.009	5.289	5.289	0.000	0.000	0.000	0.000
276	A	301	THR	0	0.004	-0.022	47.912	0.022	0.022	0.000	0.000	0.000	0.000
277	A	302	THR	0	-0.050	-0.038	50.740	0.117	0.117	0.000	0.000	0.000	0.000
278	A	303	ARG	1	0.837	0.901	51.829	-5.202	-5.202	0.000	0.000	0.000	0.000
279	A	304	LEU	0	-0.018	-0.004	51.984	-0.032	-0.032	0.000	0.000	0.000	0.000
280	A	305	ARG	1	0.837	0.914	46.450	-6.273	-6.273	0.000	0.000	0.000	0.000
281	A	306	ASP	-1	-0.895	-0.966	50.616	5.818	5.818	0.000	0.000	0.000	0.000
282	A	307	ALA	0	-0.038	-0.011	52.980	-0.053	-0.053	0.000	0.000	0.000	0.000
283	A	308	VAL	0	0.011	0.004	50.056	-0.022	-0.022	0.000	0.000	0.000	0.000
284	A	309	LYS	1	0.835	0.910	48.646	-6.018	-6.018	0.000	0.000	0.000	0.000
285	A	310	PRO	0	0.007	0.000	50.807	0.068	0.068	0.000	0.000	0.000	0.000
286	A	311	ILE	0	-0.049	-0.009	51.465	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	312	ILE	0	0.000	-0.017	46.162	0.089	0.089	0.000	0.000	0.000	0.000
288	A	313	ASP	-1	-0.765	-0.867	47.107	6.218	6.218	0.000	0.000	0.000	0.000
289	A	314	LYS	1	0.902	0.971	47.424	-5.825	-5.825	0.000	0.000	0.000	0.000
290	A	315	PHE	0	0.000	-0.006	43.237	0.028	0.028	0.000	0.000	0.000	0.000
291	A	316	THR	0	0.000	-0.013	42.987	0.201	0.201	0.000	0.000	0.000	0.000
292	A	317	ALA	0	-0.036	-0.009	42.912	0.095	0.095	0.000	0.000	0.000	0.000
293	A	318	GLU	-1	-0.809	-0.861	41.424	7.110	7.110	0.000	0.000	0.000	0.000
294	A	319	ILE	0	-0.045	-0.018	37.792	0.201	0.201	0.000	0.000	0.000	0.000
295	A	320	GLY	0	0.030	0.025	37.834	0.220	0.220	0.000	0.000	0.000	0.000
296	A	321	ALA	0	0.045	0.005	39.486	0.088	0.088	0.000	0.000	0.000	0.000
297	A	322	GLU	-1	-0.915	-0.945	35.462	7.757	7.757	0.000	0.000	0.000	0.000
298	A	323	THR	0	-0.036	-0.030	34.464	0.189	0.189	0.000	0.000	0.000	0.000
299	A	324	VAL	0	-0.024	-0.005	36.822	0.048	0.048	0.000	0.000	0.000	0.000
300	A	325	ASP	-1	-0.866	-0.941	40.225	6.655	6.655	0.000	0.000	0.000	0.000
301	A	326	GLU	-1	-0.860	-0.914	33.499	8.465	8.465	0.000	0.000	0.000	0.000
302	A	327	LEU	0	-0.001	0.002	36.958	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	328	PHE	0	0.001	-0.021	38.512	-0.105	-0.105	0.000	0.000	0.000	0.000
304	A	329	ALA	0	-0.038	0.006	39.421	-0.180	-0.180	0.000	0.000	0.000	0.000
305	A	330	GLU	-1	-0.783	-0.888	35.351	7.940	7.940	0.000	0.000	0.000	0.000
306	A	331	LEU	0	-0.004	-0.009	38.749	-0.061	-0.061	0.000	0.000	0.000	0.000
307	A	332	LYS	1	0.836	0.911	41.437	-6.665	-6.665	0.000	0.000	0.000	0.000
308	A	333	LYS	1	0.806	0.904	35.599	-8.005	-8.005	0.000	0.000	0.000	0.000
309	A	334	VAL	0	0.002	-0.002	37.637	-0.082	-0.082	0.000	0.000	0.000	0.000
310	A	335	ARG	1	0.867	0.930	40.849	-6.721	-6.721	0.000	0.000	0.000	0.000
311	A	336	GLY	0	0.002	0.012	44.322	-0.150	-0.150	0.000	0.000	0.000	0.000
312	A	337	GLU	-1	-0.867	-0.938	39.043	7.459	7.459	0.000	0.000	0.000	0.000
313	A	338	ASN	0	-0.048	-0.016	43.394	-0.082	-0.082	0.000	0.000	0.000	0.000
314	A	339	ALA	0	0.057	0.018	45.133	-0.129	-0.129	0.000	0.000	0.000	0.000
315	A	340	GLU	-1	-0.829	-0.882	47.411	5.659	5.659	0.000	0.000	0.000	0.000
316	A	341	ASN	0	-0.037	-0.036	48.050	-0.217	-0.217	0.000	0.000	0.000	0.000
317	A	342	LEU	0	-0.046	-0.023	49.157	-0.098	-0.098	0.000	0.000	0.000	0.000
318	A	343	TYR	0	-0.065	-0.018	48.865	-0.028	-0.028	0.000	0.000	0.000	0.000
319	A	344	PHE	0	0.003	0.007	54.170	-0.086	-0.086	0.000	0.000	0.000	0.000
320	A	345	GLN	0	-0.045	-0.009	55.855	-0.162	-0.162	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:GLU)