FMO DATABASE

FMODB ID: 539YZ

Calculation Name: 4NUX-A-Xray322

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2449766.207057
FMO2-HF: Nuclear repulsion	2367140.963606
FMO2-HF: Total energy	-82625.243452
FMO2-MP2: Total energy	-82860.812487

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.
-102.217	-100.842	0.008	-0.619	-0.763	0

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 : 0.929 / q_NPA : 0.940

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].
3	A	378	ARG	1	0.957	0.988	3.508	23.077	24.452	0.008	-0.619	-0.763
4	A	379	LYS	1	1.017	1.018	6.002	31.524	31.524	0.000	0.000	0.000
5	A	380	VAL	0	-0.001	-0.007	7.408	1.362	1.362	0.000	0.000	0.000
6	A	381	TRP	0	0.025	0.010	11.129	0.131	0.131	0.000	0.000	0.000
7	A	382	ILE	0	-0.018	-0.009	14.187	0.741	0.741	0.000	0.000	0.000
8	A	383	ILE	0	-0.017	0.006	17.428	0.335	0.335	0.000	0.000	0.000
9	A	384	TYR	0	-0.054	-0.070	20.658	0.569	0.569	0.000	0.000	0.000
10	A	385	SER	0	0.013	-0.006	23.896	0.016	0.016	0.000	0.000	0.000
11	A	386	ALA	0	0.054	0.022	27.259	0.073	0.073	0.000	0.000	0.000
12	A	387	ASP	-1	-0.758	-0.862	28.472	-9.637	-9.637	0.000	0.000	0.000
13	A	388	HIS	0	0.090	0.039	31.041	0.141	0.141	0.000	0.000	0.000
14	A	389	PRO	0	0.015	0.015	30.827	-0.299	-0.299	0.000	0.000	0.000
15	A	390	LEU	0	-0.037	-0.029	29.988	-0.277	-0.277	0.000	0.000	0.000
16	A	391	TYR	0	0.012	0.021	26.415	-0.284	-0.284	0.000	0.000	0.000
17	A	392	VAL	0	0.048	0.016	25.616	-0.419	-0.419	0.000	0.000	0.000
18	A	393	ASP	-1	-0.882	-0.938	25.158	-11.340	-11.340	0.000	0.000	0.000
19	A	394	VAL	0	-0.006	0.005	25.183	-0.353	-0.353	0.000	0.000	0.000
20	A	395	VAL	0	-0.002	0.005	21.479	-0.489	-0.489	0.000	0.000	0.000
21	A	396	LEU	0	0.000	0.003	20.179	-0.710	-0.710	0.000	0.000	0.000
22	A	397	LYS	1	0.846	0.912	20.458	10.926	10.926	0.000	0.000	0.000
23	A	398	PHE	0	0.021	0.014	18.422	-0.333	-0.333	0.000	0.000	0.000
24	A	399	ALA	0	0.037	0.015	16.686	-0.626	-0.626	0.000	0.000	0.000
25	A	400	GLN	0	-0.017	-0.013	15.865	-0.475	-0.475	0.000	0.000	0.000
26	A	401	PHE	0	-0.006	0.005	16.602	-0.271	-0.271	0.000	0.000	0.000
27	A	402	LEU	0	0.016	0.006	13.696	-0.332	-0.332	0.000	0.000	0.000
28	A	403	LEU	0	0.024	0.028	10.818	-0.790	-0.790	0.000	0.000	0.000
29	A	404	THR	0	-0.061	-0.052	12.562	-0.228	-0.228	0.000	0.000	0.000
30	A	405	ALA	0	-0.090	-0.043	15.229	0.332	0.332	0.000	0.000	0.000
31	A	406	CYS	0	-0.055	-0.023	12.956	0.409	0.409	0.000	0.000	0.000
32	A	407	GLY	0	0.012	0.022	9.698	-1.242	-1.242	0.000	0.000	0.000
33	A	408	THR	0	-0.093	-0.046	8.091	-2.227	-2.227	0.000	0.000	0.000
34	A	409	GLU	-1	-0.916	-0.967	5.701	-35.831	-35.831	0.000	0.000	0.000
35	A	410	VAL	0	-0.012	-0.023	9.183	-0.232	-0.232	0.000	0.000	0.000
36	A	411	ALA	0	-0.010	0.011	12.125	0.058	0.058	0.000	0.000	0.000
37	A	412	LEU	0	0.013	-0.024	13.570	0.865	0.865	0.000	0.000	0.000
38	A	413	ASP	-1	-0.762	-0.860	17.185	-13.810	-13.810	0.000	0.000	0.000
39	A	414	LEU	0	0.015	0.010	20.150	0.192	0.192	0.000	0.000	0.000
40	A	415	LEU	0	-0.093	-0.046	15.656	0.415	0.415	0.000	0.000	0.000
41	A	416	GLU	-1	-0.908	-0.956	15.031	-20.763	-20.763	0.000	0.000	0.000
42	A	417	GLU	-1	-0.822	-0.926	19.594	-12.503	-12.503	0.000	0.000	0.000
43	A	418	GLN	0	-0.086	-0.054	21.876	0.526	0.526	0.000	0.000	0.000
44	A	419	ALA	0	0.032	0.011	18.646	0.172	0.172	0.000	0.000	0.000
45	A	420	ILE	0	-0.064	-0.042	20.596	0.254	0.254	0.000	0.000	0.000
46	A	421	SER	0	-0.043	-0.013	22.618	0.644	0.644	0.000	0.000	0.000
47	A	422	GLU	-1	-0.928	-0.930	22.815	-13.171	-13.171	0.000	0.000	0.000
48	A	423	ALA	0	-0.069	-0.033	20.829	0.137	0.137	0.000	0.000	0.000
49	A	424	GLY	0	0.060	0.025	22.852	0.327	0.327	0.000	0.000	0.000
50	A	425	VAL	0	0.114	0.047	22.930	-0.624	-0.624	0.000	0.000	0.000
51	A	426	MET	0	-0.031	-0.018	23.034	-0.379	-0.379	0.000	0.000	0.000
52	A	427	THR	0	-0.049	-0.022	19.733	-0.323	-0.323	0.000	0.000	0.000
53	A	428	TRP	0	-0.010	0.003	17.097	-0.532	-0.532	0.000	0.000	0.000
54	A	429	VAL	0	0.055	0.031	17.880	-1.034	-1.034	0.000	0.000	0.000
55	A	430	GLY	0	-0.034	-0.032	18.329	-0.608	-0.608	0.000	0.000	0.000
56	A	431	ARG	1	0.948	0.983	13.871	18.339	18.339	0.000	0.000	0.000
57	A	432	GLN	0	0.018	0.016	13.714	-2.658	-2.658	0.000	0.000	0.000
58	A	433	LYS	1	0.847	0.916	13.630	14.423	14.423	0.000	0.000	0.000
59	A	434	GLN	0	-0.037	-0.014	12.528	-0.982	-0.982	0.000	0.000	0.000
60	A	435	GLU	-1	-0.862	-0.932	9.410	-29.451	-29.451	0.000	0.000	0.000
61	A	436	MET	0	-0.060	-0.009	9.312	-3.365	-3.365	0.000	0.000	0.000
62	A	437	VAL	0	-0.033	-0.023	10.904	-0.937	-0.937	0.000	0.000	0.000
63	A	438	GLU	-1	-0.971	-0.973	8.575	-30.026	-30.026	0.000	0.000	0.000
64	A	439	SER	0	-0.082	-0.041	6.081	-2.560	-2.560	0.000	0.000	0.000
65	A	440	ASN	0	-0.025	-0.009	7.853	-0.046	-0.046	0.000	0.000	0.000
66	A	441	SER	0	-0.038	-0.016	7.780	0.681	0.681	0.000	0.000	0.000
67	A	442	LYS	1	0.860	0.938	10.071	24.136	24.136	0.000	0.000	0.000
68	A	443	ILE	0	0.006	-0.002	13.095	-0.534	-0.534	0.000	0.000	0.000
69	A	444	ILE	0	-0.023	-0.012	15.054	0.931	0.931	0.000	0.000	0.000
70	A	445	VAL	0	-0.007	-0.004	17.883	0.125	0.125	0.000	0.000	0.000
71	A	446	LEU	0	-0.031	-0.022	21.036	0.423	0.423	0.000	0.000	0.000
72	A	447	CYS	0	-0.065	-0.034	23.390	0.257	0.257	0.000	0.000	0.000
73	A	448	SER	0	0.024	-0.024	27.046	-0.008	-0.008	0.000	0.000	0.000
74	A	449	ARG	1	0.934	0.986	30.096	8.342	8.342	0.000	0.000	0.000
75	A	450	GLY	0	0.032	0.000	31.736	0.207	0.207	0.000	0.000	0.000
76	A	451	THR	0	0.002	0.015	26.881	-0.026	-0.026	0.000	0.000	0.000
77	A	452	ARG	1	0.860	0.949	30.212	8.729	8.729	0.000	0.000	0.000
78	A	453	ALA	0	-0.049	-0.032	33.413	0.163	0.163	0.000	0.000	0.000
79	A	454	LYS	1	0.841	0.902	29.459	10.539	10.539	0.000	0.000	0.000
80	A	455	TRP	0	-0.012	-0.001	31.032	-0.120	-0.120	0.000	0.000	0.000
81	A	456	GLN	0	-0.001	-0.017	33.082	0.329	0.329	0.000	0.000	0.000
82	A	457	ALA	0	0.008	0.024	35.724	0.190	0.190	0.000	0.000	0.000
83	A	458	LEU	0	-0.021	-0.003	30.472	0.114	0.114	0.000	0.000	0.000
84	A	459	LEU	0	-0.096	-0.037	35.090	0.140	0.140	0.000	0.000	0.000
85	A	460	GLY	0	-0.010	-0.006	37.507	0.243	0.243	0.000	0.000	0.000
86	A	461	ARG	1	0.867	0.927	39.804	8.061	8.061	0.000	0.000	0.000
87	A	462	GLY	0	0.010	0.007	40.317	0.122	0.122	0.000	0.000	0.000
88	A	463	ALA	0	-0.017	-0.002	40.468	-0.091	-0.091	0.000	0.000	0.000
89	A	464	PRO	0	0.021	-0.003	38.147	-0.194	-0.194	0.000	0.000	0.000
90	A	465	VAL	0	0.009	0.015	34.733	0.134	0.134	0.000	0.000	0.000
91	A	466	ARG	1	0.923	0.971	36.060	7.844	7.844	0.000	0.000	0.000
92	A	467	LEU	0	0.034	0.026	31.821	0.240	0.240	0.000	0.000	0.000
93	A	468	ARG	1	0.857	0.928	34.385	7.642	7.642	0.000	0.000	0.000
94	A	469	CYS	0	-0.076	-0.042	30.096	-0.063	-0.063	0.000	0.000	0.000
95	A	470	ASP	-1	-0.757	-0.851	29.512	-10.750	-10.750	0.000	0.000	0.000
96	A	471	HIS	0	-0.036	-0.040	31.290	0.087	0.087	0.000	0.000	0.000
97	A	472	GLY	0	-0.013	-0.018	33.174	0.367	0.367	0.000	0.000	0.000
98	A	473	LYS	1	0.816	0.910	30.563	9.256	9.256	0.000	0.000	0.000
99	A	474	PRO	0	0.066	0.059	25.966	0.040	0.040	0.000	0.000	0.000
100	A	475	VAL	0	0.001	0.018	26.341	0.437	0.437	0.000	0.000	0.000
101	A	476	GLY	0	-0.023	-0.022	28.337	0.001	0.001	0.000	0.000	0.000
102	A	477	ASP	-1	-0.788	-0.907	28.965	-10.849	-10.849	0.000	0.000	0.000
103	A	478	LEU	0	0.075	0.032	22.505	-0.152	-0.152	0.000	0.000	0.000
104	A	479	PHE	0	-0.032	0.007	24.709	-0.352	-0.352	0.000	0.000	0.000
105	A	480	THR	0	0.015	-0.011	26.140	-0.128	-0.128	0.000	0.000	0.000
106	A	481	ALA	0	-0.015	-0.003	25.328	-0.068	-0.068	0.000	0.000	0.000
107	A	482	ALA	0	0.046	0.004	21.965	-0.328	-0.328	0.000	0.000	0.000
108	A	483	MET	0	-0.025	-0.007	23.570	-0.422	-0.422	0.000	0.000	0.000
109	A	484	ASN	0	-0.014	-0.011	26.163	0.234	0.234	0.000	0.000	0.000
110	A	485	MET	0	-0.040	0.000	20.491	-0.086	-0.086	0.000	0.000	0.000
111	A	486	ILE	0	-0.003	-0.011	20.310	-0.280	-0.280	0.000	0.000	0.000
112	A	487	LEU	0	0.033	0.042	22.879	0.080	0.080	0.000	0.000	0.000
113	A	488	PRO	0	-0.060	-0.041	24.199	0.281	0.281	0.000	0.000	0.000
114	A	489	ASP	-1	-0.764	-0.873	20.464	-15.182	-15.182	0.000	0.000	0.000
115	A	490	PHE	0	0.022	-0.012	22.783	-0.073	-0.073	0.000	0.000	0.000
116	A	491	LYS	1	0.952	0.979	26.578	11.118	11.118	0.000	0.000	0.000
117	A	492	ARG	1	0.866	0.930	23.962	12.723	12.723	0.000	0.000	0.000
118	A	493	PRO	0	0.100	0.033	24.227	-0.507	-0.507	0.000	0.000	0.000
119	A	494	ALA	0	-0.039	-0.018	21.364	-0.278	-0.278	0.000	0.000	0.000
120	A	495	CYS	0	-0.017	-0.004	19.830	-0.866	-0.866	0.000	0.000	0.000
121	A	496	PHE	0	0.026	0.042	20.126	-0.364	-0.364	0.000	0.000	0.000
122	A	497	GLY	0	0.032	0.021	18.777	0.002	0.002	0.000	0.000	0.000
123	A	498	THR	0	0.020	0.014	15.178	-0.988	-0.988	0.000	0.000	0.000
124	A	499	TYR	0	-0.035	-0.029	16.324	-0.609	-0.609	0.000	0.000	0.000
125	A	500	VAL	0	-0.015	-0.008	16.674	0.493	0.493	0.000	0.000	0.000
126	A	501	VAL	0	0.031	0.023	19.577	0.003	0.003	0.000	0.000	0.000
127	A	502	CYS	0	-0.005	0.017	21.157	0.235	0.235	0.000	0.000	0.000
128	A	503	TYR	0	0.061	0.035	24.033	0.198	0.198	0.000	0.000	0.000
129	A	504	PHE	0	0.029	0.008	22.643	0.017	0.017	0.000	0.000	0.000
130	A	505	SER	0	0.021	0.005	27.807	0.212	0.212	0.000	0.000	0.000
131	A	506	GLU	-1	-0.834	-0.889	30.704	-8.815	-8.815	0.000	0.000	0.000
132	A	507	VAL	0	-0.030	-0.007	29.925	0.210	0.210	0.000	0.000	0.000
133	A	508	SER	0	-0.037	-0.013	30.119	-0.058	-0.058	0.000	0.000	0.000
134	A	509	CYS	0	-0.056	-0.024	32.262	0.167	0.167	0.000	0.000	0.000
135	A	510	ASP	-1	-0.807	-0.904	31.650	-9.576	-9.576	0.000	0.000	0.000
136	A	511	GLY	0	0.021	0.003	32.615	-0.111	-0.111	0.000	0.000	0.000
137	A	512	ASP	-1	-0.837	-0.944	31.330	-8.971	-8.971	0.000	0.000	0.000
138	A	513	VAL	0	-0.042	-0.026	28.030	-0.302	-0.302	0.000	0.000	0.000
139	A	514	PRO	0	-0.018	-0.009	28.353	0.298	0.298	0.000	0.000	0.000
140	A	515	ASP	-1	-0.871	-0.940	30.170	-9.455	-9.455	0.000	0.000	0.000
141	A	516	LEU	0	-0.007	0.005	26.845	-0.023	-0.023	0.000	0.000	0.000
142	A	517	PHE	0	-0.010	-0.019	24.152	-0.292	-0.292	0.000	0.000	0.000
143	A	518	GLY	0	0.003	0.004	27.976	-0.086	-0.086	0.000	0.000	0.000
144	A	519	ALA	0	-0.055	-0.026	29.734	0.054	0.054	0.000	0.000	0.000
145	A	520	ALA	0	-0.026	0.005	24.605	-0.196	-0.196	0.000	0.000	0.000
146	A	521	PRO	0	-0.026	-0.019	23.662	0.311	0.311	0.000	0.000	0.000
147	A	522	ARG	1	0.926	0.964	24.937	9.593	9.593	0.000	0.000	0.000
148	A	523	TYR	0	0.002	-0.023	21.589	-0.110	-0.110	0.000	0.000	0.000
149	A	524	PRO	0	0.023	0.017	25.336	-0.145	-0.145	0.000	0.000	0.000
150	A	525	LEU	0	-0.010	0.022	21.791	-0.197	-0.197	0.000	0.000	0.000
151	A	526	MET	0	-0.002	-0.028	22.045	0.210	0.210	0.000	0.000	0.000
152	A	527	ASP	-1	-0.875	-0.927	25.466	-9.810	-9.810	0.000	0.000	0.000
153	A	528	ARG	1	0.879	0.944	25.132	10.226	10.226	0.000	0.000	0.000
154	A	529	PHE	0	0.000	-0.026	16.906	-0.456	-0.456	0.000	0.000	0.000
155	A	530	GLU	-1	-0.941	-0.959	20.067	-12.432	-12.432	0.000	0.000	0.000
156	A	531	GLU	-1	-0.834	-0.935	19.806	-12.046	-12.046	0.000	0.000	0.000
157	A	532	VAL	0	-0.029	-0.013	17.318	-0.651	-0.651	0.000	0.000	0.000
158	A	533	TYR	0	-0.039	-0.019	13.517	-1.376	-1.376	0.000	0.000	0.000
159	A	534	PHE	0	0.076	0.025	14.975	-1.202	-1.202	0.000	0.000	0.000
160	A	535	ARG	1	0.832	0.919	15.160	14.582	14.582	0.000	0.000	0.000
161	A	536	ILE	0	-0.074	-0.039	10.989	-1.179	-1.179	0.000	0.000	0.000
162	A	537	GLN	0	-0.047	-0.035	9.961	-3.156	-3.156	0.000	0.000	0.000
163	A	538	ASP	-1	-1.028	-0.982	11.261	-22.722	-22.722	0.000	0.000	0.000
164	A	539	LEU	0	-0.033	-0.024	13.038	0.080	0.080	0.000	0.000	0.000
165	A	540	GLU	-1	-0.941	-0.967	15.710	-12.110	-12.110	0.000	0.000	0.000
166	A	541	NME	0	-0.030	-0.009	18.629	-0.425	-0.425	0.000	0.000	0.000
167	A	555	ACE	0	-0.020	-0.019	29.654	0.021	0.021	0.000	0.000	0.000
168	A	556	ASP	-1	-0.784	-0.907	28.260	-9.457	-9.457	0.000	0.000	0.000
169	A	557	ASN	0	0.018	-0.007	24.978	0.253	0.253	0.000	0.000	0.000
170	A	558	TYR	0	0.027	0.021	22.533	-0.091	-0.091	0.000	0.000	0.000
171	A	559	LEU	0	0.011	0.014	23.617	-0.210	-0.210	0.000	0.000	0.000
172	A	560	ARG	1	0.855	0.927	24.677	10.670	10.670	0.000	0.000	0.000
173	A	561	SER	0	-0.013	0.008	19.801	-0.263	-0.263	0.000	0.000	0.000
174	A	562	PRO	0	0.036	0.009	18.435	0.408	0.408	0.000	0.000	0.000
175	A	563	GLY	0	0.062	0.027	19.499	-0.505	-0.505	0.000	0.000	0.000
176	A	564	GLY	0	0.023	0.013	21.453	0.081	0.081	0.000	0.000	0.000
177	A	565	ARG	1	0.948	0.960	23.457	9.967	9.967	0.000	0.000	0.000
178	A	566	GLN	0	0.037	0.029	23.756	0.313	0.313	0.000	0.000	0.000
179	A	567	LEU	0	0.020	0.023	22.139	0.197	0.197	0.000	0.000	0.000
180	A	568	ARG	1	0.862	0.924	25.151	9.444	9.444	0.000	0.000	0.000
181	A	569	ALA	0	0.003	0.011	28.296	0.290	0.290	0.000	0.000	0.000
182	A	570	ALA	0	-0.012	-0.010	27.237	0.267	0.267	0.000	0.000	0.000
183	A	571	LEU	0	-0.029	-0.020	26.496	0.164	0.164	0.000	0.000	0.000
184	A	572	ASP	-1	-0.798	-0.894	30.140	-8.588	-8.588	0.000	0.000	0.000
185	A	573	ARG	1	0.939	0.972	32.733	9.013	9.013	0.000	0.000	0.000
186	A	574	PHE	0	-0.031	-0.022	31.220	0.227	0.227	0.000	0.000	0.000
187	A	575	ARG	1	0.903	0.935	33.818	8.429	8.429	0.000	0.000	0.000
188	A	576	ASP	-1	-0.909	-0.959	35.621	-7.628	-7.628	0.000	0.000	0.000
189	A	577	TRP	0	-0.042	-0.026	36.900	0.320	0.320	0.000	0.000	0.000
190	A	578	GLN	0	-0.025	-0.022	34.242	0.286	0.286	0.000	0.000	0.000
191	A	579	VAL	0	-0.013	0.007	38.959	0.182	0.182	0.000	0.000	0.000
192	A	580	ARG	1	0.881	0.934	41.634	7.149	7.149	0.000	0.000	0.000
193	A	581	CYS	0	-0.102	-0.050	41.396	0.204	0.204	0.000	0.000	0.000
194	A	582	PRO	0	0.043	0.023	41.322	-0.212	-0.212	0.000	0.000	0.000
195	A	583	ASP	-1	-0.884	-0.925	42.171	-6.934	-6.934	0.000	0.000	0.000
196	A	584	TRP	0	-0.051	-0.045	33.688	-0.196	-0.196	0.000	0.000	0.000
197	A	585	PHE	0	-0.027	-0.012	34.179	-0.127	-0.127	0.000	0.000	0.000
198	A	586	GLU	-1	-0.832	-0.940	38.286	-7.685	-7.685	0.000	0.000	0.000
199	A	587	CYS	0	-0.047	-0.007	41.183	0.127	0.127	0.000	0.000	0.000
200	A	588	GLU	-1	-0.909	-0.970	35.672	-8.540	-8.540	0.000	0.000	0.000
201	A	589	ASN	0	-0.008	0.003	37.626	-0.305	-0.305	0.000	0.000	0.000
202	A	590	LEU	0	-0.061	-0.043	38.723	0.263	0.263	0.000	0.000	0.000
203	A	591	TYR	-1	-0.918	-0.952	41.001	-7.459	-7.459	0.000	0.000	0.000

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