FMO DATABASE

FMODB ID: R5J18

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2438130.760082
FMO2-HF: Nuclear repulsion	2355674.64976
FMO2-HF: Total energy	-82456.110322
FMO2-MP2: Total energy	-82691.157613

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.
-88.841	-86.823	-0.001	-1.01	-1.007	0.003

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 : 0.967 / 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	0.879	0.939	3.554	22.853	24.871	-0.001	-1.010	-1.007	0.003
4	A	379	LYS	1	0.920	0.964	5.850	32.985	32.985	0.000	0.000	0.000	0.000
5	A	380	VAL	0	0.003	-0.007	7.435	1.292	1.292	0.000	0.000	0.000	0.000
6	A	381	TRP	0	0.045	0.022	11.157	0.183	0.183	0.000	0.000	0.000	0.000
7	A	382	ILE	0	-0.022	-0.007	14.203	0.720	0.720	0.000	0.000	0.000	0.000
8	A	383	ILE	0	-0.022	0.004	17.447	0.333	0.333	0.000	0.000	0.000	0.000
9	A	384	TYR	0	-0.045	-0.057	20.676	0.557	0.557	0.000	0.000	0.000	0.000
10	A	385	SER	0	-0.004	-0.013	23.913	0.024	0.024	0.000	0.000	0.000	0.000
11	A	386	ALA	0	0.051	0.020	27.171	0.064	0.064	0.000	0.000	0.000	0.000
12	A	387	ASP	-1	-0.753	-0.859	28.477	-9.717	-9.717	0.000	0.000	0.000	0.000
13	A	388	HIS	0	0.073	0.030	31.048	0.158	0.158	0.000	0.000	0.000	0.000
14	A	389	PRO	0	0.032	0.024	30.802	-0.305	-0.305	0.000	0.000	0.000	0.000
15	A	390	LEU	0	-0.036	-0.021	29.990	-0.289	-0.289	0.000	0.000	0.000	0.000
16	A	391	TYR	0	-0.001	0.019	26.510	-0.240	-0.240	0.000	0.000	0.000	0.000
17	A	392	VAL	0	0.040	0.011	25.628	-0.413	-0.413	0.000	0.000	0.000	0.000
18	A	393	ASP	-1	-0.837	-0.907	25.163	-11.458	-11.458	0.000	0.000	0.000	0.000
19	A	394	VAL	0	-0.004	0.005	25.191	-0.353	-0.353	0.000	0.000	0.000	0.000
20	A	395	VAL	0	-0.008	0.003	21.439	-0.485	-0.485	0.000	0.000	0.000	0.000
21	A	396	LEU	0	0.005	0.008	20.204	-0.731	-0.731	0.000	0.000	0.000	0.000
22	A	397	LYS	1	0.799	0.883	20.458	10.804	10.804	0.000	0.000	0.000	0.000
23	A	398	PHE	0	0.013	0.013	18.529	-0.395	-0.395	0.000	0.000	0.000	0.000
24	A	399	ALA	0	0.029	0.012	16.714	-0.638	-0.638	0.000	0.000	0.000	0.000
25	A	400	GLN	0	-0.016	-0.013	15.864	-0.481	-0.481	0.000	0.000	0.000	0.000
26	A	401	PHE	0	-0.013	-0.001	16.595	-0.361	-0.361	0.000	0.000	0.000	0.000
27	A	402	LEU	0	0.030	0.013	13.759	-0.363	-0.363	0.000	0.000	0.000	0.000
28	A	403	LEU	0	0.013	0.021	10.631	-0.887	-0.887	0.000	0.000	0.000	0.000
29	A	404	THR	0	-0.056	-0.046	12.549	-0.395	-0.395	0.000	0.000	0.000	0.000
30	A	405	ALA	0	-0.089	-0.042	15.215	0.301	0.301	0.000	0.000	0.000	0.000
31	A	406	CYS	0	-0.062	-0.029	12.981	0.456	0.456	0.000	0.000	0.000	0.000
32	A	407	GLY	0	0.011	0.021	9.680	-1.283	-1.283	0.000	0.000	0.000	0.000
33	A	408	THR	0	-0.091	-0.044	8.080	-2.459	-2.459	0.000	0.000	0.000	0.000
34	A	409	GLU	-1	-0.860	-0.926	5.640	-35.135	-35.135	0.000	0.000	0.000	0.000
35	A	410	VAL	0	-0.025	-0.030	9.186	-0.194	-0.194	0.000	0.000	0.000	0.000
36	A	411	ALA	0	-0.001	0.021	12.129	0.157	0.157	0.000	0.000	0.000	0.000
37	A	412	LEU	0	0.011	-0.026	13.562	0.860	0.860	0.000	0.000	0.000	0.000
38	A	413	ASP	-1	-0.765	-0.870	17.178	-13.911	-13.911	0.000	0.000	0.000	0.000
39	A	414	LEU	0	-0.010	-0.008	20.135	0.221	0.221	0.000	0.000	0.000	0.000
40	A	415	LEU	0	-0.074	-0.041	15.931	0.428	0.428	0.000	0.000	0.000	0.000
41	A	416	GLU	-1	-0.847	-0.912	15.131	-20.493	-20.493	0.000	0.000	0.000	0.000
42	A	417	GLU	-1	-0.826	-0.925	19.470	-12.206	-12.206	0.000	0.000	0.000	0.000
43	A	418	GLN	0	-0.073	-0.031	21.697	0.536	0.536	0.000	0.000	0.000	0.000
44	A	419	ALA	0	0.026	0.009	18.370	0.204	0.204	0.000	0.000	0.000	0.000
45	A	420	ILE	0	-0.062	-0.039	20.342	0.257	0.257	0.000	0.000	0.000	0.000
46	A	421	SER	0	-0.053	-0.040	22.418	0.635	0.635	0.000	0.000	0.000	0.000
47	A	422	GLU	-1	-0.941	-0.933	22.372	-13.278	-13.278	0.000	0.000	0.000	0.000
48	A	423	ALA	0	-0.062	-0.029	20.651	0.172	0.172	0.000	0.000	0.000	0.000
49	A	424	GLY	0	0.062	0.028	22.675	0.322	0.322	0.000	0.000	0.000	0.000
50	A	425	VAL	0	0.085	0.029	22.801	-0.608	-0.608	0.000	0.000	0.000	0.000
51	A	426	MET	0	-0.018	-0.013	22.961	-0.361	-0.361	0.000	0.000	0.000	0.000
52	A	427	THR	0	-0.018	-0.013	19.672	-0.294	-0.294	0.000	0.000	0.000	0.000
53	A	428	TRP	0	-0.049	-0.028	17.259	-0.531	-0.531	0.000	0.000	0.000	0.000
54	A	429	VAL	0	0.042	0.023	17.813	-0.966	-0.966	0.000	0.000	0.000	0.000
55	A	430	GLY	0	-0.027	-0.027	18.339	-0.564	-0.564	0.000	0.000	0.000	0.000
56	A	431	ARG	1	0.942	0.980	13.474	18.600	18.600	0.000	0.000	0.000	0.000
57	A	432	GLN	0	0.029	0.014	13.712	-2.598	-2.598	0.000	0.000	0.000	0.000
58	A	433	LYS	1	0.789	0.870	13.673	14.212	14.212	0.000	0.000	0.000	0.000
59	A	434	GLN	0	-0.083	-0.036	12.536	0.569	0.569	0.000	0.000	0.000	0.000
60	A	435	GLU	-1	-0.869	-0.937	9.488	-29.184	-29.184	0.000	0.000	0.000	0.000
61	A	436	MET	0	-0.051	0.003	9.458	-3.292	-3.292	0.000	0.000	0.000	0.000
62	A	437	VAL	0	-0.020	-0.018	11.074	-0.908	-0.908	0.000	0.000	0.000	0.000
63	A	438	GLU	-1	-0.920	-0.949	8.840	-28.341	-28.341	0.000	0.000	0.000	0.000
64	A	439	SER	0	-0.083	-0.053	6.317	-2.200	-2.200	0.000	0.000	0.000	0.000
65	A	440	ASN	0	-0.048	-0.018	7.957	0.079	0.079	0.000	0.000	0.000	0.000
66	A	441	SER	0	-0.016	-0.007	7.896	0.402	0.402	0.000	0.000	0.000	0.000
67	A	442	LYS	1	0.775	0.878	10.118	24.500	24.500	0.000	0.000	0.000	0.000
68	A	443	ILE	0	0.003	-0.002	13.132	-0.529	-0.529	0.000	0.000	0.000	0.000
69	A	444	ILE	0	-0.027	-0.013	15.127	0.912	0.912	0.000	0.000	0.000	0.000
70	A	445	VAL	0	0.010	0.002	17.921	0.113	0.113	0.000	0.000	0.000	0.000
71	A	446	LEU	0	-0.033	-0.020	20.859	0.404	0.404	0.000	0.000	0.000	0.000
72	A	447	CYS	0	-0.062	-0.036	23.422	0.245	0.245	0.000	0.000	0.000	0.000
73	A	448	SER	0	-0.002	-0.048	27.079	-0.050	-0.050	0.000	0.000	0.000	0.000
74	A	449	ARG	1	0.884	0.953	30.125	8.306	8.306	0.000	0.000	0.000	0.000
75	A	450	GLY	0	0.009	-0.013	31.771	0.209	0.209	0.000	0.000	0.000	0.000
76	A	451	THR	0	0.004	0.021	26.969	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	452	ARG	1	0.811	0.910	30.235	8.740	8.740	0.000	0.000	0.000	0.000
78	A	453	ALA	0	-0.054	-0.031	33.442	0.162	0.162	0.000	0.000	0.000	0.000
79	A	454	LYS	1	0.821	0.879	29.499	10.565	10.565	0.000	0.000	0.000	0.000
80	A	455	TRP	0	-0.024	-0.012	31.299	-0.146	-0.146	0.000	0.000	0.000	0.000
81	A	456	GLN	0	0.015	-0.013	33.105	0.271	0.271	0.000	0.000	0.000	0.000
82	A	457	ALA	0	-0.008	0.015	35.737	0.194	0.194	0.000	0.000	0.000	0.000
83	A	458	LEU	0	-0.025	-0.001	30.845	0.123	0.123	0.000	0.000	0.000	0.000
84	A	459	LEU	0	-0.061	-0.020	35.147	0.132	0.132	0.000	0.000	0.000	0.000
85	A	460	GLY	0	-0.017	-0.006	37.534	0.243	0.243	0.000	0.000	0.000	0.000
86	A	461	ARG	1	0.852	0.919	39.825	8.066	8.066	0.000	0.000	0.000	0.000
87	A	462	GLY	0	0.015	0.008	40.338	0.119	0.119	0.000	0.000	0.000	0.000
88	A	463	ALA	0	-0.028	-0.007	40.484	-0.085	-0.085	0.000	0.000	0.000	0.000
89	A	464	PRO	0	0.031	0.004	38.158	-0.174	-0.174	0.000	0.000	0.000	0.000
90	A	465	VAL	0	-0.005	0.003	35.025	0.157	0.157	0.000	0.000	0.000	0.000
91	A	466	ARG	1	0.889	0.949	36.062	8.009	8.009	0.000	0.000	0.000	0.000
92	A	467	LEU	0	0.038	0.032	31.771	0.244	0.244	0.000	0.000	0.000	0.000
93	A	468	ARG	1	0.848	0.919	34.379	7.676	7.676	0.000	0.000	0.000	0.000
94	A	469	CYS	0	-0.039	-0.012	30.160	-0.075	-0.075	0.000	0.000	0.000	0.000
95	A	470	ASP	-1	-0.821	-0.883	29.417	-10.883	-10.883	0.000	0.000	0.000	0.000
96	A	471	HIS	0	0.026	-0.018	31.281	0.081	0.081	0.000	0.000	0.000	0.000
97	A	472	GLY	0	0.002	0.009	34.018	0.358	0.358	0.000	0.000	0.000	0.000
98	A	473	LYS	1	0.832	0.936	27.182	11.330	11.330	0.000	0.000	0.000	0.000
99	A	474	PRO	0	0.001	-0.010	30.940	0.017	0.017	0.000	0.000	0.000	0.000
100	A	475	VAL	0	0.010	0.027	26.125	0.099	0.099	0.000	0.000	0.000	0.000
101	A	476	GLY	0	-0.003	-0.004	28.462	-0.062	-0.062	0.000	0.000	0.000	0.000
102	A	477	ASP	-1	-0.790	-0.898	28.704	-10.894	-10.894	0.000	0.000	0.000	0.000
103	A	478	LEU	0	0.080	0.037	22.318	-0.059	-0.059	0.000	0.000	0.000	0.000
104	A	479	PHE	0	-0.023	0.014	24.712	-0.336	-0.336	0.000	0.000	0.000	0.000
105	A	480	THR	0	0.018	-0.033	26.149	-0.129	-0.129	0.000	0.000	0.000	0.000
106	A	481	ALA	0	-0.024	-0.006	25.366	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	482	ALA	0	0.047	0.009	22.073	-0.283	-0.283	0.000	0.000	0.000	0.000
108	A	483	MET	0	-0.033	-0.006	23.609	-0.393	-0.393	0.000	0.000	0.000	0.000
109	A	484	ASN	0	-0.019	-0.019	26.234	0.233	0.233	0.000	0.000	0.000	0.000
110	A	485	MET	0	-0.026	0.012	20.572	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	486	ILE	0	0.006	0.003	20.444	-0.247	-0.247	0.000	0.000	0.000	0.000
112	A	487	LEU	0	0.039	0.047	22.988	0.070	0.070	0.000	0.000	0.000	0.000
113	A	488	PRO	0	-0.052	-0.039	24.437	0.271	0.271	0.000	0.000	0.000	0.000
114	A	489	ASP	-1	-0.755	-0.848	20.659	-15.039	-15.039	0.000	0.000	0.000	0.000
115	A	490	PHE	0	0.032	0.002	22.761	-0.087	-0.087	0.000	0.000	0.000	0.000
116	A	491	LYS	1	0.935	0.973	26.731	10.925	10.925	0.000	0.000	0.000	0.000
117	A	492	ARG	1	0.871	0.931	24.179	12.471	12.471	0.000	0.000	0.000	0.000
118	A	493	PRO	0	0.087	0.042	24.399	-0.498	-0.498	0.000	0.000	0.000	0.000
119	A	494	ALA	0	-0.029	-0.015	21.413	-0.252	-0.252	0.000	0.000	0.000	0.000
120	A	495	CYS	0	-0.016	-0.008	20.001	-0.774	-0.774	0.000	0.000	0.000	0.000
121	A	496	PHE	0	0.021	0.017	20.174	-0.340	-0.340	0.000	0.000	0.000	0.000
122	A	497	GLY	0	0.023	0.019	18.749	0.029	0.029	0.000	0.000	0.000	0.000
123	A	498	THR	0	0.030	0.019	15.109	-0.871	-0.871	0.000	0.000	0.000	0.000
124	A	499	TYR	0	-0.037	-0.036	16.373	-0.656	-0.656	0.000	0.000	0.000	0.000
125	A	500	VAL	0	-0.008	-0.002	16.611	0.499	0.499	0.000	0.000	0.000	0.000
126	A	501	VAL	0	0.036	0.026	19.629	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	502	CYS	0	-0.011	0.011	21.205	0.205	0.205	0.000	0.000	0.000	0.000
128	A	503	TYR	0	0.031	0.002	24.080	0.129	0.129	0.000	0.000	0.000	0.000
129	A	504	PHE	0	0.016	0.003	22.657	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	505	SER	0	0.000	-0.004	27.846	0.213	0.213	0.000	0.000	0.000	0.000
131	A	506	GLU	-1	-0.888	-0.938	30.735	-8.962	-8.962	0.000	0.000	0.000	0.000
132	A	507	VAL	0	-0.028	-0.008	30.014	0.203	0.203	0.000	0.000	0.000	0.000
133	A	508	SER	0	-0.013	0.006	29.625	0.146	0.146	0.000	0.000	0.000	0.000
134	A	509	CYS	0	-0.078	-0.031	32.298	0.162	0.162	0.000	0.000	0.000	0.000
135	A	510	ASP	-1	-0.732	-0.846	31.548	-9.801	-9.801	0.000	0.000	0.000	0.000
136	A	511	GLY	0	0.018	0.005	32.660	-0.110	-0.110	0.000	0.000	0.000	0.000
137	A	512	ASP	-1	-0.781	-0.906	31.269	-9.007	-9.007	0.000	0.000	0.000	0.000
138	A	513	VAL	0	-0.035	-0.020	27.991	-0.282	-0.282	0.000	0.000	0.000	0.000
139	A	514	PRO	0	-0.017	-0.004	28.454	0.279	0.279	0.000	0.000	0.000	0.000
140	A	515	ASP	-1	-0.872	-0.935	30.212	-9.437	-9.437	0.000	0.000	0.000	0.000
141	A	516	LEU	0	-0.018	0.000	27.205	0.002	0.002	0.000	0.000	0.000	0.000
142	A	517	PHE	0	0.005	-0.013	24.707	-0.277	-0.277	0.000	0.000	0.000	0.000
143	A	518	GLY	0	0.004	0.007	28.022	-0.091	-0.091	0.000	0.000	0.000	0.000
144	A	519	ALA	0	-0.056	-0.035	30.200	0.046	0.046	0.000	0.000	0.000	0.000
145	A	520	ALA	0	-0.019	0.014	24.690	-0.171	-0.171	0.000	0.000	0.000	0.000
146	A	521	PRO	0	-0.024	-0.020	23.653	0.318	0.318	0.000	0.000	0.000	0.000
147	A	522	ARG	1	0.893	0.940	24.994	9.600	9.600	0.000	0.000	0.000	0.000
148	A	523	TYR	0	0.013	-0.022	21.859	-0.151	-0.151	0.000	0.000	0.000	0.000
149	A	524	PRO	0	0.032	0.024	25.393	-0.182	-0.182	0.000	0.000	0.000	0.000
150	A	525	LEU	0	-0.023	0.020	21.668	-0.225	-0.225	0.000	0.000	0.000	0.000
151	A	526	MET	0	0.022	-0.019	21.318	0.235	0.235	0.000	0.000	0.000	0.000
152	A	527	ASP	-1	-0.893	-0.938	25.520	-10.033	-10.033	0.000	0.000	0.000	0.000
153	A	528	ARG	1	0.872	0.919	25.274	10.389	10.389	0.000	0.000	0.000	0.000
154	A	529	PHE	0	0.015	-0.021	16.918	-0.462	-0.462	0.000	0.000	0.000	0.000
155	A	530	GLU	-1	-0.947	-0.960	20.127	-12.609	-12.609	0.000	0.000	0.000	0.000
156	A	531	GLU	-1	-0.802	-0.900	19.894	-12.037	-12.037	0.000	0.000	0.000	0.000
157	A	532	VAL	0	-0.022	-0.013	17.497	-0.618	-0.618	0.000	0.000	0.000	0.000
158	A	533	TYR	0	-0.039	-0.019	13.500	-1.127	-1.127	0.000	0.000	0.000	0.000
159	A	534	PHE	0	0.079	0.025	15.044	-1.193	-1.193	0.000	0.000	0.000	0.000
160	A	535	ARG	1	0.832	0.913	15.146	14.559	14.559	0.000	0.000	0.000	0.000
161	A	536	ILE	0	-0.047	-0.031	11.158	-1.050	-1.050	0.000	0.000	0.000	0.000
162	A	537	GLN	0	-0.023	-0.014	10.059	-3.360	-3.360	0.000	0.000	0.000	0.000
163	A	538	ASP	-1	-0.877	-0.892	10.693	-24.780	-24.780	0.000	0.000	0.000	0.000
164	A	539	LEU	0	-0.043	-0.024	13.027	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	540	GLU	-1	-0.959	-0.969	15.807	-12.383	-12.383	0.000	0.000	0.000	0.000
166	A	556	ASP	-1	-0.760	-0.866	28.238	-9.774	-9.774	0.000	0.000	0.000	0.000
167	A	557	ASN	0	0.044	0.005	24.876	0.148	0.148	0.000	0.000	0.000	0.000
168	A	558	TYR	0	0.042	0.030	22.425	-0.091	-0.091	0.000	0.000	0.000	0.000
169	A	559	LEU	0	-0.002	0.012	23.603	-0.236	-0.236	0.000	0.000	0.000	0.000
170	A	560	ARG	1	0.844	0.906	23.945	11.032	11.032	0.000	0.000	0.000	0.000
171	A	561	SER	0	0.009	0.019	19.672	0.065	0.065	0.000	0.000	0.000	0.000
172	A	562	PRO	0	0.042	0.013	18.320	0.417	0.417	0.000	0.000	0.000	0.000
173	A	563	GLY	0	0.054	0.026	19.485	-0.539	-0.539	0.000	0.000	0.000	0.000
174	A	564	GLY	0	0.016	0.010	21.441	0.086	0.086	0.000	0.000	0.000	0.000
175	A	565	ARG	1	0.960	0.969	23.445	10.174	10.174	0.000	0.000	0.000	0.000
176	A	566	GLN	0	0.032	0.020	23.724	0.317	0.317	0.000	0.000	0.000	0.000
177	A	567	LEU	0	0.014	0.021	22.037	0.217	0.217	0.000	0.000	0.000	0.000
178	A	568	ARG	1	0.841	0.889	25.145	9.656	9.656	0.000	0.000	0.000	0.000
179	A	569	ALA	0	0.013	0.013	28.289	0.293	0.293	0.000	0.000	0.000	0.000
180	A	570	ALA	0	-0.027	-0.020	27.218	0.282	0.282	0.000	0.000	0.000	0.000
181	A	571	LEU	0	-0.017	-0.012	26.563	0.163	0.163	0.000	0.000	0.000	0.000
182	A	572	ASP	-1	-0.778	-0.872	30.165	-8.579	-8.579	0.000	0.000	0.000	0.000
183	A	573	ARG	1	0.916	0.964	32.395	9.149	9.149	0.000	0.000	0.000	0.000
184	A	574	PHE	0	-0.029	-0.025	30.945	0.243	0.243	0.000	0.000	0.000	0.000
185	A	575	ARG	1	0.799	0.863	33.836	8.494	8.494	0.000	0.000	0.000	0.000
186	A	576	ASP	-1	-0.822	-0.902	35.648	-7.620	-7.620	0.000	0.000	0.000	0.000
187	A	577	TRP	0	-0.028	-0.014	36.960	0.323	0.323	0.000	0.000	0.000	0.000
188	A	578	GLN	0	-0.021	-0.021	34.382	0.252	0.252	0.000	0.000	0.000	0.000
189	A	579	VAL	0	-0.003	0.010	38.981	0.177	0.177	0.000	0.000	0.000	0.000
190	A	580	ARG	1	0.851	0.927	41.626	7.254	7.254	0.000	0.000	0.000	0.000
191	A	581	CYS	0	-0.094	-0.050	41.345	0.203	0.203	0.000	0.000	0.000	0.000
192	A	582	PRO	0	0.063	0.039	41.340	-0.220	-0.220	0.000	0.000	0.000	0.000
193	A	583	ASP	-1	-0.892	-0.936	42.193	-6.941	-6.941	0.000	0.000	0.000	0.000
194	A	584	TRP	0	-0.019	-0.028	33.728	-0.191	-0.191	0.000	0.000	0.000	0.000
195	A	585	PHE	0	-0.025	-0.010	33.998	-0.122	-0.122	0.000	0.000	0.000	0.000
196	A	586	GLU	-1	-0.787	-0.908	38.301	-7.796	-7.796	0.000	0.000	0.000	0.000
197	A	587	CYS	0	-0.047	-0.007	41.017	0.129	0.129	0.000	0.000	0.000	0.000
198	A	588	GLU	-1	-0.856	-0.944	35.375	-8.635	-8.635	0.000	0.000	0.000	0.000
199	A	589	ASN	0	0.002	0.010	37.627	-0.355	-0.355	0.000	0.000	0.000	0.000
200	A	590	LEU	0	-0.026	-0.014	38.325	0.271	0.271	0.000	0.000	0.000	0.000
201	A	591	TYR	0	-0.010	-0.005	40.998	-0.025	-0.025	0.000	0.000	0.000	0.000

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