FMO DATABASE

FMODB ID: Q138Y

Calculation Name: 4NUX-A-Xray372

Preferred Name: Interleukin-17 receptor A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4NUX

Chain ID: A

ChEMBL ID: CHEMBL3580485

UniProt ID: Q96F46

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

Apendix: None

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	201
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2442793.750876
FMO2-HF: Nuclear repulsion	2360337.272776
FMO2-HF: Total energy	-82456.4781
FMO2-MP2: Total energy	-82691.476969

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:376:LYS)

Summations of interaction energy for fragment #1(A:376:LYS)

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.
-91.981	-89.882	0.032	-1.106	-1.024	0.001

Interaction energy analysis for fragmet #1(A:376:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.969 / q_NPA : 0.976

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	378	ARG	1	0.841	0.919	3.368	22.878	24.977	0.032	-1.106	-1.024	0.001
4	A	379	LYS	1	0.902	0.949	5.493	33.668	33.668	0.000	0.000	0.000	0.000
5	A	380	VAL	0	-0.001	-0.004	7.217	1.366	1.366	0.000	0.000	0.000	0.000
6	A	381	TRP	0	0.038	0.018	10.995	-0.046	-0.046	0.000	0.000	0.000	0.000
7	A	382	ILE	0	-0.021	-0.015	14.072	0.597	0.597	0.000	0.000	0.000	0.000
8	A	383	ILE	0	-0.010	0.014	17.511	0.443	0.443	0.000	0.000	0.000	0.000
9	A	384	TYR	0	-0.043	-0.054	20.739	0.530	0.530	0.000	0.000	0.000	0.000
10	A	385	SER	0	0.002	-0.014	23.837	0.005	0.005	0.000	0.000	0.000	0.000
11	A	386	ALA	0	0.054	0.025	27.186	0.052	0.052	0.000	0.000	0.000	0.000
12	A	387	ASP	-1	-0.765	-0.863	28.298	-9.773	-9.773	0.000	0.000	0.000	0.000
13	A	388	HIS	0	0.080	0.036	30.767	0.165	0.165	0.000	0.000	0.000	0.000
14	A	389	PRO	0	0.018	0.009	30.493	-0.350	-0.350	0.000	0.000	0.000	0.000
15	A	390	LEU	0	-0.041	-0.018	29.695	-0.265	-0.265	0.000	0.000	0.000	0.000
16	A	391	TYR	0	-0.015	0.011	26.385	-0.269	-0.269	0.000	0.000	0.000	0.000
17	A	392	VAL	0	0.028	0.009	25.441	-0.426	-0.426	0.000	0.000	0.000	0.000
18	A	393	ASP	-1	-0.828	-0.903	24.759	-11.503	-11.503	0.000	0.000	0.000	0.000
19	A	394	VAL	0	0.001	0.004	24.724	-0.378	-0.378	0.000	0.000	0.000	0.000
20	A	395	VAL	0	0.009	0.008	20.968	-0.472	-0.472	0.000	0.000	0.000	0.000
21	A	396	LEU	0	-0.001	0.010	20.027	-0.761	-0.761	0.000	0.000	0.000	0.000
22	A	397	LYS	1	0.775	0.877	20.083	10.767	10.767	0.000	0.000	0.000	0.000
23	A	398	PHE	0	0.021	0.011	18.426	-0.378	-0.378	0.000	0.000	0.000	0.000
24	A	399	ALA	0	0.031	0.017	16.300	-0.666	-0.666	0.000	0.000	0.000	0.000
25	A	400	GLN	0	-0.016	-0.014	15.497	-0.490	-0.490	0.000	0.000	0.000	0.000
26	A	401	PHE	0	-0.007	-0.006	16.314	-0.495	-0.495	0.000	0.000	0.000	0.000
27	A	402	LEU	0	0.020	0.007	13.423	-0.331	-0.331	0.000	0.000	0.000	0.000
28	A	403	LEU	0	0.016	0.024	10.228	-1.097	-1.097	0.000	0.000	0.000	0.000
29	A	404	THR	0	-0.076	-0.068	12.581	-0.351	-0.351	0.000	0.000	0.000	0.000
30	A	405	ALA	0	-0.069	-0.034	15.311	0.493	0.493	0.000	0.000	0.000	0.000
31	A	406	CYS	0	-0.051	-0.015	13.423	0.491	0.491	0.000	0.000	0.000	0.000
32	A	407	GLY	0	0.007	0.026	9.803	-1.169	-1.169	0.000	0.000	0.000	0.000
33	A	408	THR	0	-0.072	-0.046	8.073	-2.895	-2.895	0.000	0.000	0.000	0.000
34	A	409	GLU	-1	-0.873	-0.938	5.376	-36.149	-36.149	0.000	0.000	0.000	0.000
35	A	410	VAL	0	-0.026	-0.027	8.784	-0.215	-0.215	0.000	0.000	0.000	0.000
36	A	411	ALA	0	-0.006	0.022	11.915	0.407	0.407	0.000	0.000	0.000	0.000
37	A	412	LEU	0	-0.003	-0.031	13.204	0.910	0.910	0.000	0.000	0.000	0.000
38	A	413	ASP	-1	-0.750	-0.853	16.940	-13.988	-13.988	0.000	0.000	0.000	0.000
39	A	414	LEU	0	-0.025	-0.023	20.118	0.171	0.171	0.000	0.000	0.000	0.000
40	A	415	LEU	0	-0.067	-0.029	15.533	0.399	0.399	0.000	0.000	0.000	0.000
41	A	416	GLU	-1	-0.810	-0.908	15.120	-20.618	-20.618	0.000	0.000	0.000	0.000
42	A	417	GLU	-1	-0.850	-0.940	19.066	-12.283	-12.283	0.000	0.000	0.000	0.000
43	A	418	GLN	0	-0.056	-0.025	21.673	0.585	0.585	0.000	0.000	0.000	0.000
44	A	419	ALA	0	0.032	0.008	18.226	0.251	0.251	0.000	0.000	0.000	0.000
45	A	420	ILE	0	-0.055	-0.018	20.276	0.042	0.042	0.000	0.000	0.000	0.000
46	A	421	SER	0	-0.057	-0.042	22.215	0.709	0.709	0.000	0.000	0.000	0.000
47	A	422	GLU	-1	-0.937	-0.946	21.925	-13.493	-13.493	0.000	0.000	0.000	0.000
48	A	423	ALA	0	-0.049	-0.027	20.401	0.138	0.138	0.000	0.000	0.000	0.000
49	A	424	GLY	0	0.031	0.023	22.293	-0.172	-0.172	0.000	0.000	0.000	0.000
50	A	425	VAL	0	0.064	0.021	22.729	-0.587	-0.587	0.000	0.000	0.000	0.000
51	A	426	MET	0	-0.001	-0.003	22.394	-0.506	-0.506	0.000	0.000	0.000	0.000
52	A	427	THR	0	-0.005	0.001	19.386	-0.247	-0.247	0.000	0.000	0.000	0.000
53	A	428	TRP	0	-0.046	-0.038	16.854	-0.559	-0.559	0.000	0.000	0.000	0.000
54	A	429	VAL	0	0.030	0.011	17.387	-0.976	-0.976	0.000	0.000	0.000	0.000
55	A	430	GLY	0	-0.026	-0.012	18.110	-0.501	-0.501	0.000	0.000	0.000	0.000
56	A	431	ARG	1	0.951	0.981	12.829	19.236	19.236	0.000	0.000	0.000	0.000
57	A	432	GLN	0	0.040	0.018	13.132	-2.575	-2.575	0.000	0.000	0.000	0.000
58	A	433	LYS	1	0.771	0.866	13.646	14.726	14.726	0.000	0.000	0.000	0.000
59	A	434	GLN	0	-0.100	-0.059	11.932	0.876	0.876	0.000	0.000	0.000	0.000
60	A	435	GLU	-1	-0.879	-0.951	9.068	-29.779	-29.779	0.000	0.000	0.000	0.000
61	A	436	MET	0	-0.057	-0.001	8.881	-3.721	-3.721	0.000	0.000	0.000	0.000
62	A	437	VAL	0	-0.015	-0.014	10.794	-0.853	-0.853	0.000	0.000	0.000	0.000
63	A	438	GLU	-1	-0.923	-0.945	8.144	-29.857	-29.857	0.000	0.000	0.000	0.000
64	A	439	SER	0	-0.057	-0.042	6.161	-2.980	-2.980	0.000	0.000	0.000	0.000
65	A	440	ASN	0	-0.058	-0.016	7.787	0.144	0.144	0.000	0.000	0.000	0.000
66	A	441	SER	0	0.008	0.018	7.615	0.943	0.943	0.000	0.000	0.000	0.000
67	A	442	LYS	1	0.760	0.872	9.940	24.887	24.887	0.000	0.000	0.000	0.000
68	A	443	ILE	0	0.008	-0.001	13.091	-0.520	-0.520	0.000	0.000	0.000	0.000
69	A	444	ILE	0	-0.009	-0.002	15.327	0.950	0.950	0.000	0.000	0.000	0.000
70	A	445	VAL	0	-0.007	-0.010	18.037	0.044	0.044	0.000	0.000	0.000	0.000
71	A	446	LEU	0	-0.012	0.009	20.551	0.466	0.466	0.000	0.000	0.000	0.000
72	A	447	CYS	0	-0.059	-0.034	23.518	0.238	0.238	0.000	0.000	0.000	0.000
73	A	448	SER	0	0.015	-0.037	27.209	-0.086	-0.086	0.000	0.000	0.000	0.000
74	A	449	ARG	1	0.834	0.914	30.239	8.319	8.319	0.000	0.000	0.000	0.000
75	A	450	GLY	0	0.010	-0.006	32.150	0.282	0.282	0.000	0.000	0.000	0.000
76	A	451	THR	0	-0.025	-0.005	27.125	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	452	ARG	1	0.832	0.908	30.369	8.732	8.732	0.000	0.000	0.000	0.000
78	A	453	ALA	0	-0.050	-0.019	33.579	0.152	0.152	0.000	0.000	0.000	0.000
79	A	454	LYS	1	0.819	0.877	29.599	10.605	10.605	0.000	0.000	0.000	0.000
80	A	455	TRP	0	-0.007	-0.013	31.092	-0.152	-0.152	0.000	0.000	0.000	0.000
81	A	456	GLN	0	0.027	-0.004	32.988	0.275	0.275	0.000	0.000	0.000	0.000
82	A	457	ALA	0	-0.029	-0.002	35.725	0.193	0.193	0.000	0.000	0.000	0.000
83	A	458	LEU	0	-0.029	-0.010	30.586	0.115	0.115	0.000	0.000	0.000	0.000
84	A	459	LEU	0	-0.052	-0.012	34.873	0.098	0.098	0.000	0.000	0.000	0.000
85	A	460	GLY	0	-0.019	-0.003	37.118	0.238	0.238	0.000	0.000	0.000	0.000
86	A	461	ARG	1	0.859	0.915	39.710	8.135	8.135	0.000	0.000	0.000	0.000
87	A	462	GLY	0	0.014	0.010	40.164	0.099	0.099	0.000	0.000	0.000	0.000
88	A	463	ALA	0	-0.017	-0.003	40.762	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	464	PRO	0	0.009	-0.009	38.137	-0.184	-0.184	0.000	0.000	0.000	0.000
90	A	465	VAL	0	-0.013	0.003	34.469	0.138	0.138	0.000	0.000	0.000	0.000
91	A	466	ARG	1	0.872	0.934	35.518	8.148	8.148	0.000	0.000	0.000	0.000
92	A	467	LEU	0	0.028	0.024	31.624	0.255	0.255	0.000	0.000	0.000	0.000
93	A	468	ARG	1	0.837	0.912	34.509	7.758	7.758	0.000	0.000	0.000	0.000
94	A	469	CYS	0	-0.018	-0.004	29.995	-0.111	-0.111	0.000	0.000	0.000	0.000
95	A	470	ASP	-1	-0.826	-0.884	29.509	-10.844	-10.844	0.000	0.000	0.000	0.000
96	A	471	HIS	0	0.041	-0.001	30.996	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	472	GLY	0	-0.002	0.013	33.747	0.346	0.346	0.000	0.000	0.000	0.000
98	A	473	LYS	1	0.821	0.927	27.182	11.327	11.327	0.000	0.000	0.000	0.000
99	A	474	PRO	0	0.002	-0.012	30.616	0.026	0.026	0.000	0.000	0.000	0.000
100	A	475	VAL	0	0.005	0.025	25.939	0.092	0.092	0.000	0.000	0.000	0.000
101	A	476	GLY	0	0.027	0.007	28.121	-0.071	-0.071	0.000	0.000	0.000	0.000
102	A	477	ASP	-1	-0.803	-0.893	28.553	-10.846	-10.846	0.000	0.000	0.000	0.000
103	A	478	LEU	0	0.067	0.031	22.055	-0.065	-0.065	0.000	0.000	0.000	0.000
104	A	479	PHE	0	-0.009	0.018	24.484	-0.351	-0.351	0.000	0.000	0.000	0.000
105	A	480	THR	0	0.011	-0.037	26.167	-0.178	-0.178	0.000	0.000	0.000	0.000
106	A	481	ALA	0	-0.010	0.007	25.081	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	482	ALA	0	0.039	0.005	21.850	-0.258	-0.258	0.000	0.000	0.000	0.000
108	A	483	MET	0	-0.025	-0.005	23.349	-0.353	-0.353	0.000	0.000	0.000	0.000
109	A	484	ASN	0	-0.063	-0.048	26.008	0.201	0.201	0.000	0.000	0.000	0.000
110	A	485	MET	0	-0.020	0.015	20.312	0.045	0.045	0.000	0.000	0.000	0.000
111	A	486	ILE	0	0.010	0.007	20.412	-0.431	-0.431	0.000	0.000	0.000	0.000
112	A	487	LEU	0	0.005	0.021	22.875	0.081	0.081	0.000	0.000	0.000	0.000
113	A	488	PRO	0	-0.050	-0.042	23.714	0.340	0.340	0.000	0.000	0.000	0.000
114	A	489	ASP	-1	-0.717	-0.826	20.222	-15.191	-15.191	0.000	0.000	0.000	0.000
115	A	490	PHE	0	0.057	0.023	23.066	0.017	0.017	0.000	0.000	0.000	0.000
116	A	491	LYS	1	0.934	0.977	26.593	11.113	11.113	0.000	0.000	0.000	0.000
117	A	492	ARG	1	0.844	0.911	23.562	12.500	12.500	0.000	0.000	0.000	0.000
118	A	493	PRO	0	0.068	0.024	23.880	-0.558	-0.558	0.000	0.000	0.000	0.000
119	A	494	ALA	0	0.003	0.008	20.793	-0.217	-0.217	0.000	0.000	0.000	0.000
120	A	495	CYS	0	0.002	0.001	19.235	-0.553	-0.553	0.000	0.000	0.000	0.000
121	A	496	PHE	0	-0.016	0.000	19.935	-0.307	-0.307	0.000	0.000	0.000	0.000
122	A	497	GLY	0	0.032	0.023	18.442	0.027	0.027	0.000	0.000	0.000	0.000
123	A	498	THR	0	0.029	0.020	15.006	-0.662	-0.662	0.000	0.000	0.000	0.000
124	A	499	TYR	0	-0.042	-0.039	16.501	-0.552	-0.552	0.000	0.000	0.000	0.000
125	A	500	VAL	0	-0.003	-0.004	16.571	0.642	0.642	0.000	0.000	0.000	0.000
126	A	501	VAL	0	0.041	0.035	19.706	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	502	CYS	0	-0.020	-0.008	21.189	0.114	0.114	0.000	0.000	0.000	0.000
128	A	503	TYR	0	0.003	-0.023	24.045	0.194	0.194	0.000	0.000	0.000	0.000
129	A	504	PHE	0	0.041	0.012	22.530	-0.039	-0.039	0.000	0.000	0.000	0.000
130	A	505	SER	0	-0.028	-0.034	27.742	0.277	0.277	0.000	0.000	0.000	0.000
131	A	506	GLU	-1	-0.878	-0.938	30.640	-8.996	-8.996	0.000	0.000	0.000	0.000
132	A	507	VAL	0	-0.049	-0.023	29.938	0.208	0.208	0.000	0.000	0.000	0.000
133	A	508	SER	0	-0.016	0.001	29.225	0.125	0.125	0.000	0.000	0.000	0.000
134	A	509	CYS	0	-0.094	-0.039	31.950	0.127	0.127	0.000	0.000	0.000	0.000
135	A	510	ASP	-1	-0.742	-0.858	31.231	-10.020	-10.020	0.000	0.000	0.000	0.000
136	A	511	GLY	0	0.044	0.019	32.454	-0.096	-0.096	0.000	0.000	0.000	0.000
137	A	512	ASP	-1	-0.766	-0.879	31.328	-9.008	-9.008	0.000	0.000	0.000	0.000
138	A	513	VAL	0	-0.023	-0.007	27.946	-0.295	-0.295	0.000	0.000	0.000	0.000
139	A	514	PRO	0	-0.021	-0.012	28.227	0.286	0.286	0.000	0.000	0.000	0.000
140	A	515	ASP	-1	-0.852	-0.916	30.140	-9.481	-9.481	0.000	0.000	0.000	0.000
141	A	516	LEU	0	-0.027	0.002	27.214	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	517	PHE	0	0.012	-0.009	25.377	-0.257	-0.257	0.000	0.000	0.000	0.000
143	A	518	GLY	0	-0.009	-0.004	28.196	-0.106	-0.106	0.000	0.000	0.000	0.000
144	A	519	ALA	0	-0.020	-0.013	30.631	0.077	0.077	0.000	0.000	0.000	0.000
145	A	520	ALA	0	-0.009	0.008	24.914	-0.141	-0.141	0.000	0.000	0.000	0.000
146	A	521	PRO	0	-0.027	-0.010	23.512	0.324	0.324	0.000	0.000	0.000	0.000
147	A	522	ARG	1	0.856	0.915	24.859	9.725	9.725	0.000	0.000	0.000	0.000
148	A	523	TYR	0	0.022	-0.006	21.806	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	524	PRO	0	0.022	0.018	25.264	-0.182	-0.182	0.000	0.000	0.000	0.000
150	A	525	LEU	0	-0.043	0.002	21.729	-0.342	-0.342	0.000	0.000	0.000	0.000
151	A	526	MET	0	0.030	-0.013	21.127	0.231	0.231	0.000	0.000	0.000	0.000
152	A	527	ASP	-1	-0.881	-0.918	25.198	-10.260	-10.260	0.000	0.000	0.000	0.000
153	A	528	ARG	1	0.874	0.924	25.094	10.649	10.649	0.000	0.000	0.000	0.000
154	A	529	PHE	0	0.027	-0.010	16.818	-0.455	-0.455	0.000	0.000	0.000	0.000
155	A	530	GLU	-1	-0.945	-0.961	19.838	-12.829	-12.829	0.000	0.000	0.000	0.000
156	A	531	GLU	-1	-0.801	-0.895	19.665	-12.223	-12.223	0.000	0.000	0.000	0.000
157	A	532	VAL	0	-0.025	-0.014	17.349	-0.600	-0.600	0.000	0.000	0.000	0.000
158	A	533	TYR	0	-0.023	-0.012	13.724	-1.132	-1.132	0.000	0.000	0.000	0.000
159	A	534	PHE	0	0.047	0.009	14.798	-1.247	-1.247	0.000	0.000	0.000	0.000
160	A	535	ARG	1	0.858	0.919	15.097	14.743	14.743	0.000	0.000	0.000	0.000
161	A	536	ILE	0	-0.041	-0.022	10.885	-1.059	-1.059	0.000	0.000	0.000	0.000
162	A	537	GLN	0	-0.022	-0.019	10.100	-3.470	-3.470	0.000	0.000	0.000	0.000
163	A	538	ASP	-1	-0.850	-0.882	10.601	-25.508	-25.508	0.000	0.000	0.000	0.000
164	A	539	LEU	0	-0.041	-0.016	13.089	0.166	0.166	0.000	0.000	0.000	0.000
165	A	540	GLU	-1	-0.961	-0.975	15.840	-12.459	-12.459	0.000	0.000	0.000	0.000
166	A	556	ASP	-1	-0.731	-0.859	28.918	-9.843	-9.843	0.000	0.000	0.000	0.000
167	A	557	ASN	0	0.024	-0.003	25.336	-0.078	-0.078	0.000	0.000	0.000	0.000
168	A	558	TYR	0	0.055	0.048	22.649	-0.135	-0.135	0.000	0.000	0.000	0.000
169	A	559	LEU	0	0.000	0.014	23.882	-0.268	-0.268	0.000	0.000	0.000	0.000
170	A	560	ARG	1	0.855	0.918	23.937	11.402	11.402	0.000	0.000	0.000	0.000
171	A	561	SER	0	0.034	0.032	19.852	0.047	0.047	0.000	0.000	0.000	0.000
172	A	562	PRO	0	0.032	0.008	18.398	0.416	0.416	0.000	0.000	0.000	0.000
173	A	563	GLY	0	0.071	0.048	19.263	-0.639	-0.639	0.000	0.000	0.000	0.000
174	A	564	GLY	0	0.023	0.016	21.368	0.204	0.204	0.000	0.000	0.000	0.000
175	A	565	ARG	1	0.889	0.927	23.496	10.156	10.156	0.000	0.000	0.000	0.000
176	A	566	GLN	0	0.026	0.011	23.817	0.265	0.265	0.000	0.000	0.000	0.000
177	A	567	LEU	0	0.019	0.010	21.823	0.216	0.216	0.000	0.000	0.000	0.000
178	A	568	ARG	1	0.821	0.883	25.082	9.742	9.742	0.000	0.000	0.000	0.000
179	A	569	ALA	0	0.013	0.005	28.374	0.273	0.273	0.000	0.000	0.000	0.000
180	A	570	ALA	0	-0.032	-0.015	27.161	0.286	0.286	0.000	0.000	0.000	0.000
181	A	571	LEU	0	-0.007	-0.001	26.354	0.181	0.181	0.000	0.000	0.000	0.000
182	A	572	ASP	-1	-0.763	-0.865	30.043	-8.603	-8.603	0.000	0.000	0.000	0.000
183	A	573	ARG	1	0.924	0.970	32.193	9.225	9.225	0.000	0.000	0.000	0.000
184	A	574	PHE	0	-0.020	-0.017	30.655	0.239	0.239	0.000	0.000	0.000	0.000
185	A	575	ARG	1	0.797	0.860	33.569	8.501	8.501	0.000	0.000	0.000	0.000
186	A	576	ASP	-1	-0.814	-0.896	35.531	-7.606	-7.606	0.000	0.000	0.000	0.000
187	A	577	TRP	0	-0.041	-0.030	36.576	0.311	0.311	0.000	0.000	0.000	0.000
188	A	578	GLN	0	-0.019	-0.029	34.053	0.243	0.243	0.000	0.000	0.000	0.000
189	A	579	VAL	0	-0.021	-0.007	38.578	0.184	0.184	0.000	0.000	0.000	0.000
190	A	580	ARG	1	0.831	0.923	41.032	7.380	7.380	0.000	0.000	0.000	0.000
191	A	581	CYS	0	-0.071	-0.018	40.847	0.186	0.186	0.000	0.000	0.000	0.000
192	A	582	PRO	0	0.067	0.041	41.043	-0.211	-0.211	0.000	0.000	0.000	0.000
193	A	583	ASP	-1	-0.896	-0.942	41.295	-7.052	-7.052	0.000	0.000	0.000	0.000
194	A	584	TRP	0	-0.003	-0.018	33.260	-0.209	-0.209	0.000	0.000	0.000	0.000
195	A	585	PHE	0	-0.009	0.007	33.589	-0.128	-0.128	0.000	0.000	0.000	0.000
196	A	586	GLU	-1	-0.805	-0.914	37.757	-7.904	-7.904	0.000	0.000	0.000	0.000
197	A	587	CYS	0	-0.045	-0.008	40.721	0.145	0.145	0.000	0.000	0.000	0.000
198	A	588	GLU	-1	-0.809	-0.925	34.755	-8.812	-8.812	0.000	0.000	0.000	0.000
199	A	589	ASN	0	0.020	0.017	37.425	-0.341	-0.341	0.000	0.000	0.000	0.000
200	A	590	LEU	0	-0.038	-0.011	38.100	0.249	0.249	0.000	0.000	0.000	0.000
201	A	591	TYR	0	-0.012	-0.001	40.805	-0.059	-0.059	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:376:LYS)