FMO DATABASE

FMODB ID: ZYQ2N

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	OptH
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	-2437131.07742
FMO2-HF: Nuclear repulsion	2354675.889307
FMO2-HF: Total energy	-82455.188114
FMO2-MP2: Total energy	-82690.19498

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.
-92.571	-91.193	0.005	-0.612	-0.77	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 : 0.930 / q_NPA : 0.941

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	0.954	0.987	3.508	23.138	24.516	0.005	-0.612	-0.770
4	A	379	LYS	1	1.020	1.018	6.002	31.496	31.496	0.000	0.000	0.000
5	A	380	VAL	0	-0.002	-0.006	7.408	1.267	1.267	0.000	0.000	0.000
6	A	381	TRP	0	0.026	0.010	11.129	0.120	0.120	0.000	0.000	0.000
7	A	382	ILE	0	-0.014	-0.007	14.187	0.695	0.695	0.000	0.000	0.000
8	A	383	ILE	0	-0.024	0.003	17.428	0.320	0.320	0.000	0.000	0.000
9	A	384	TYR	0	-0.048	-0.067	20.658	0.554	0.554	0.000	0.000	0.000
10	A	385	SER	0	0.004	-0.009	23.896	0.005	0.005	0.000	0.000	0.000
11	A	386	ALA	0	0.047	0.018	27.258	0.064	0.064	0.000	0.000	0.000
12	A	387	ASP	-1	-0.759	-0.865	28.472	-9.655	-9.655	0.000	0.000	0.000
13	A	388	HIS	0	0.087	0.039	31.042	0.134	0.134	0.000	0.000	0.000
14	A	389	PRO	0	0.031	0.027	30.828	-0.299	-0.299	0.000	0.000	0.000
15	A	390	LEU	0	-0.028	-0.027	29.988	-0.274	-0.274	0.000	0.000	0.000
16	A	391	TYR	0	0.004	0.017	26.415	-0.281	-0.281	0.000	0.000	0.000
17	A	392	VAL	0	0.044	0.014	25.617	-0.409	-0.409	0.000	0.000	0.000
18	A	393	ASP	-1	-0.881	-0.938	25.158	-11.339	-11.339	0.000	0.000	0.000
19	A	394	VAL	0	0.001	0.007	25.183	-0.346	-0.346	0.000	0.000	0.000
20	A	395	VAL	0	-0.004	0.003	21.479	-0.468	-0.468	0.000	0.000	0.000
21	A	396	LEU	0	-0.005	0.001	20.179	-0.697	-0.697	0.000	0.000	0.000
22	A	397	LYS	1	0.846	0.912	20.458	10.931	10.931	0.000	0.000	0.000
23	A	398	PHE	0	0.024	0.016	18.422	-0.323	-0.323	0.000	0.000	0.000
24	A	399	ALA	0	0.032	0.012	16.686	-0.596	-0.596	0.000	0.000	0.000
25	A	400	GLN	0	-0.017	-0.012	15.865	-0.471	-0.471	0.000	0.000	0.000
26	A	401	PHE	0	-0.007	0.005	16.602	-0.276	-0.276	0.000	0.000	0.000
27	A	402	LEU	0	0.021	0.008	13.696	-0.303	-0.303	0.000	0.000	0.000
28	A	403	LEU	0	0.020	0.025	10.818	-0.766	-0.766	0.000	0.000	0.000
29	A	404	THR	0	-0.059	-0.051	12.562	-0.260	-0.260	0.000	0.000	0.000
30	A	405	ALA	0	-0.092	-0.044	15.229	0.320	0.320	0.000	0.000	0.000
31	A	406	CYS	0	-0.051	-0.020	12.956	0.439	0.439	0.000	0.000	0.000
32	A	407	GLY	0	0.012	0.022	9.698	-1.190	-1.190	0.000	0.000	0.000
33	A	408	THR	0	-0.091	-0.045	8.091	-2.176	-2.176	0.000	0.000	0.000
34	A	409	GLU	-1	-0.914	-0.965	5.701	-35.824	-35.824	0.000	0.000	0.000
35	A	410	VAL	0	-0.011	-0.024	9.183	-0.257	-0.257	0.000	0.000	0.000
36	A	411	ALA	0	-0.012	0.011	12.125	0.052	0.052	0.000	0.000	0.000
37	A	412	LEU	0	0.015	-0.023	13.570	0.820	0.820	0.000	0.000	0.000
38	A	413	ASP	-1	-0.768	-0.863	17.185	-13.808	-13.808	0.000	0.000	0.000
39	A	414	LEU	0	0.011	0.008	20.150	0.171	0.171	0.000	0.000	0.000
40	A	415	LEU	0	-0.085	-0.043	15.657	0.433	0.433	0.000	0.000	0.000
41	A	416	GLU	-1	-0.901	-0.952	15.031	-20.731	-20.731	0.000	0.000	0.000
42	A	417	GLU	-1	-0.856	-0.937	19.594	-12.497	-12.497	0.000	0.000	0.000
43	A	418	GLN	0	-0.088	-0.055	21.876	0.535	0.535	0.000	0.000	0.000
44	A	419	ALA	0	0.035	0.013	18.646	0.195	0.195	0.000	0.000	0.000
45	A	420	ILE	0	-0.063	-0.043	20.596	0.268	0.268	0.000	0.000	0.000
46	A	421	SER	0	-0.042	-0.019	22.618	0.635	0.635	0.000	0.000	0.000
47	A	422	GLU	-1	-0.927	-0.926	22.815	-13.162	-13.162	0.000	0.000	0.000
48	A	423	ALA	0	-0.062	-0.029	20.830	0.147	0.147	0.000	0.000	0.000
49	A	424	GLY	0	0.059	0.025	22.852	0.317	0.317	0.000	0.000	0.000
50	A	425	VAL	0	0.102	0.041	22.930	-0.610	-0.610	0.000	0.000	0.000
51	A	426	MET	0	-0.032	-0.018	23.034	-0.365	-0.365	0.000	0.000	0.000
52	A	427	THR	0	-0.041	-0.019	19.733	-0.298	-0.298	0.000	0.000	0.000
53	A	428	TRP	0	-0.012	0.001	17.097	-0.478	-0.478	0.000	0.000	0.000
54	A	429	VAL	0	0.058	0.031	17.880	-1.002	-1.002	0.000	0.000	0.000
55	A	430	GLY	0	-0.042	-0.034	18.329	-0.583	-0.583	0.000	0.000	0.000
56	A	431	ARG	1	0.954	0.985	13.871	18.388	18.388	0.000	0.000	0.000
57	A	432	GLN	0	0.024	0.018	13.714	-2.588	-2.588	0.000	0.000	0.000
58	A	433	LYS	1	0.845	0.916	13.630	14.439	14.439	0.000	0.000	0.000
59	A	434	GLN	0	-0.041	-0.015	12.528	-0.934	-0.934	0.000	0.000	0.000
60	A	435	GLU	-1	-0.860	-0.931	9.410	-29.302	-29.302	0.000	0.000	0.000
61	A	436	MET	0	-0.057	-0.009	9.312	-3.310	-3.310	0.000	0.000	0.000
62	A	437	VAL	0	-0.037	-0.025	10.904	-0.950	-0.950	0.000	0.000	0.000
63	A	438	GLU	-1	-0.966	-0.972	8.575	-29.923	-29.923	0.000	0.000	0.000
64	A	439	SER	0	-0.081	-0.040	6.081	-2.399	-2.399	0.000	0.000	0.000
65	A	440	ASN	0	-0.023	-0.009	7.853	-0.129	-0.129	0.000	0.000	0.000
66	A	441	SER	0	-0.039	-0.016	7.780	0.660	0.660	0.000	0.000	0.000
67	A	442	LYS	1	0.861	0.939	10.071	24.050	24.050	0.000	0.000	0.000
68	A	443	ILE	0	0.005	-0.002	13.095	-0.558	-0.558	0.000	0.000	0.000
69	A	444	ILE	0	-0.032	-0.015	15.054	0.894	0.894	0.000	0.000	0.000
70	A	445	VAL	0	0.006	0.000	17.883	0.102	0.102	0.000	0.000	0.000
71	A	446	LEU	0	-0.035	-0.023	21.036	0.403	0.403	0.000	0.000	0.000
72	A	447	CYS	0	-0.060	-0.033	23.390	0.237	0.237	0.000	0.000	0.000
73	A	448	SER	0	0.025	-0.022	27.046	-0.023	-0.023	0.000	0.000	0.000
74	A	449	ARG	1	0.940	0.988	30.096	8.335	8.335	0.000	0.000	0.000
75	A	450	GLY	0	0.023	-0.003	31.736	0.212	0.212	0.000	0.000	0.000
76	A	451	THR	0	0.003	0.015	26.880	-0.016	-0.016	0.000	0.000	0.000
77	A	452	ARG	1	0.863	0.951	30.212	8.718	8.718	0.000	0.000	0.000
78	A	453	ALA	0	-0.052	-0.033	33.413	0.159	0.159	0.000	0.000	0.000
79	A	454	LYS	1	0.836	0.900	29.459	10.551	10.551	0.000	0.000	0.000
80	A	455	TRP	0	-0.002	0.004	31.032	-0.115	-0.115	0.000	0.000	0.000
81	A	456	GLN	0	0.002	-0.015	33.082	0.318	0.318	0.000	0.000	0.000
82	A	457	ALA	0	-0.005	0.016	35.724	0.190	0.190	0.000	0.000	0.000
83	A	458	LEU	0	-0.019	-0.002	30.472	0.123	0.123	0.000	0.000	0.000
84	A	459	LEU	0	-0.082	-0.030	35.090	0.131	0.131	0.000	0.000	0.000
85	A	460	GLY	0	-0.017	-0.009	37.507	0.232	0.232	0.000	0.000	0.000
86	A	461	ARG	1	0.875	0.932	39.804	8.051	8.051	0.000	0.000	0.000
87	A	462	GLY	0	0.015	0.011	40.317	0.121	0.121	0.000	0.000	0.000
88	A	463	ALA	0	-0.026	-0.007	40.468	-0.088	-0.088	0.000	0.000	0.000
89	A	464	PRO	0	0.030	0.002	38.147	-0.179	-0.179	0.000	0.000	0.000
90	A	465	VAL	0	0.001	0.010	34.733	0.157	0.157	0.000	0.000	0.000
91	A	466	ARG	1	0.922	0.968	36.060	7.885	7.885	0.000	0.000	0.000
92	A	467	LEU	0	0.033	0.027	31.821	0.253	0.253	0.000	0.000	0.000
93	A	468	ARG	1	0.876	0.936	34.385	7.641	7.641	0.000	0.000	0.000
94	A	469	CYS	0	-0.023	-0.006	30.096	-0.073	-0.073	0.000	0.000	0.000
95	A	470	ASP	-1	-0.847	-0.901	29.512	-10.829	-10.829	0.000	0.000	0.000
96	A	471	HIS	0	0.017	-0.019	31.290	0.078	0.078	0.000	0.000	0.000
97	A	472	GLY	0	-0.023	0.006	34.137	0.295	0.295	0.000	0.000	0.000
98	A	473	LYS	1	0.863	0.941	26.908	11.316	11.316	0.000	0.000	0.000
99	A	474	PRO	0	0.002	-0.011	31.448	0.006	0.006	0.000	0.000	0.000
100	A	475	VAL	0	-0.001	0.021	26.608	0.057	0.057	0.000	0.000	0.000
101	A	476	GLY	0	-0.009	-0.008	28.427	-0.108	-0.108	0.000	0.000	0.000
102	A	477	ASP	-1	-0.804	-0.925	28.849	-10.888	-10.888	0.000	0.000	0.000
103	A	478	LEU	0	0.082	0.036	22.505	-0.085	-0.085	0.000	0.000	0.000
104	A	479	PHE	0	-0.029	0.011	24.709	-0.338	-0.338	0.000	0.000	0.000
105	A	480	THR	0	0.014	-0.012	26.140	-0.129	-0.129	0.000	0.000	0.000
106	A	481	ALA	0	-0.017	-0.004	25.327	-0.051	-0.051	0.000	0.000	0.000
107	A	482	ALA	0	0.048	0.006	21.965	-0.300	-0.300	0.000	0.000	0.000
108	A	483	MET	0	-0.020	-0.006	23.570	-0.426	-0.426	0.000	0.000	0.000
109	A	484	ASN	0	-0.018	-0.013	26.163	0.233	0.233	0.000	0.000	0.000
110	A	485	MET	0	-0.035	0.002	20.491	-0.062	-0.062	0.000	0.000	0.000
111	A	486	ILE	0	-0.006	-0.011	20.310	-0.264	-0.264	0.000	0.000	0.000
112	A	487	LEU	0	0.034	0.042	22.879	0.060	0.060	0.000	0.000	0.000
113	A	488	PRO	0	-0.060	-0.041	24.199	0.278	0.278	0.000	0.000	0.000
114	A	489	ASP	-1	-0.762	-0.872	20.464	-15.162	-15.162	0.000	0.000	0.000
115	A	490	PHE	0	0.022	-0.012	22.783	-0.090	-0.090	0.000	0.000	0.000
116	A	491	LYS	1	0.952	0.978	26.578	11.098	11.098	0.000	0.000	0.000
117	A	492	ARG	1	0.869	0.932	23.962	12.732	12.732	0.000	0.000	0.000
118	A	493	PRO	0	0.102	0.034	24.227	-0.501	-0.501	0.000	0.000	0.000
119	A	494	ALA	0	-0.037	-0.018	21.364	-0.254	-0.254	0.000	0.000	0.000
120	A	495	CYS	0	-0.018	-0.004	19.830	-0.842	-0.842	0.000	0.000	0.000
121	A	496	PHE	0	0.024	0.041	20.126	-0.368	-0.368	0.000	0.000	0.000
122	A	497	GLY	0	0.033	0.022	18.777	0.027	0.027	0.000	0.000	0.000
123	A	498	THR	0	0.019	0.013	15.177	-0.959	-0.959	0.000	0.000	0.000
124	A	499	TYR	0	-0.040	-0.032	16.324	-0.628	-0.628	0.000	0.000	0.000
125	A	500	VAL	0	-0.011	-0.006	16.674	0.475	0.475	0.000	0.000	0.000
126	A	501	VAL	0	0.036	0.023	19.577	-0.019	-0.019	0.000	0.000	0.000
127	A	502	CYS	0	-0.007	0.017	21.157	0.215	0.215	0.000	0.000	0.000
128	A	503	TYR	0	0.059	0.034	24.033	0.181	0.181	0.000	0.000	0.000
129	A	504	PHE	0	0.027	0.009	22.643	0.009	0.009	0.000	0.000	0.000
130	A	505	SER	0	0.021	0.005	27.807	0.198	0.198	0.000	0.000	0.000
131	A	506	GLU	-1	-0.835	-0.890	30.705	-8.826	-8.826	0.000	0.000	0.000
132	A	507	VAL	0	-0.025	-0.005	29.925	0.206	0.206	0.000	0.000	0.000
133	A	508	SER	0	-0.035	-0.013	30.119	-0.057	-0.057	0.000	0.000	0.000
134	A	509	CYS	0	-0.061	-0.024	32.262	0.164	0.164	0.000	0.000	0.000
135	A	510	ASP	-1	-0.805	-0.902	31.650	-9.573	-9.573	0.000	0.000	0.000
136	A	511	GLY	0	0.021	0.003	32.615	-0.115	-0.115	0.000	0.000	0.000
137	A	512	ASP	-1	-0.840	-0.947	31.330	-8.965	-8.965	0.000	0.000	0.000
138	A	513	VAL	0	-0.037	-0.025	28.030	-0.290	-0.290	0.000	0.000	0.000
139	A	514	PRO	0	-0.023	-0.011	28.353	0.295	0.295	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	0.003	26.845	-0.015	-0.015	0.000	0.000	0.000
142	A	517	PHE	0	-0.006	-0.017	24.152	-0.280	-0.280	0.000	0.000	0.000
143	A	518	GLY	0	0.000	0.003	27.976	-0.098	-0.098	0.000	0.000	0.000
144	A	519	ALA	0	-0.052	-0.025	29.734	0.056	0.056	0.000	0.000	0.000
145	A	520	ALA	0	-0.026	0.005	24.605	-0.181	-0.181	0.000	0.000	0.000
146	A	521	PRO	0	-0.025	-0.019	23.662	0.306	0.306	0.000	0.000	0.000
147	A	522	ARG	1	0.923	0.962	24.937	9.596	9.596	0.000	0.000	0.000
148	A	523	TYR	0	0.007	-0.020	21.589	-0.116	-0.116	0.000	0.000	0.000
149	A	524	PRO	0	0.020	0.016	25.336	-0.156	-0.156	0.000	0.000	0.000
150	A	525	LEU	0	-0.009	0.022	21.792	-0.190	-0.190	0.000	0.000	0.000
151	A	526	MET	0	-0.001	-0.027	22.045	0.204	0.204	0.000	0.000	0.000
152	A	527	ASP	-1	-0.888	-0.934	25.466	-9.815	-9.815	0.000	0.000	0.000
153	A	528	ARG	1	0.890	0.949	25.132	10.240	10.240	0.000	0.000	0.000
154	A	529	PHE	0	0.002	-0.026	16.906	-0.443	-0.443	0.000	0.000	0.000
155	A	530	GLU	-1	-0.939	-0.958	20.067	-12.433	-12.433	0.000	0.000	0.000
156	A	531	GLU	-1	-0.835	-0.935	19.801	-12.040	-12.040	0.000	0.000	0.000
157	A	532	VAL	0	-0.030	-0.014	17.318	-0.629	-0.629	0.000	0.000	0.000
158	A	533	TYR	0	-0.040	-0.019	13.509	-1.356	-1.356	0.000	0.000	0.000
159	A	534	PHE	0	0.081	0.027	14.975	-1.202	-1.202	0.000	0.000	0.000
160	A	535	ARG	1	0.833	0.918	15.160	14.604	14.604	0.000	0.000	0.000
161	A	536	ILE	0	-0.078	-0.041	10.989	-1.126	-1.126	0.000	0.000	0.000
162	A	537	GLN	0	-0.045	-0.033	9.961	-3.127	-3.127	0.000	0.000	0.000
163	A	538	ASP	-1	-1.032	-0.984	11.261	-22.719	-22.719	0.000	0.000	0.000
164	A	539	LEU	0	-0.032	-0.020	13.038	0.014	0.014	0.000	0.000	0.000
165	A	540	GLU	-1	-0.966	-0.975	15.708	-12.346	-12.346	0.000	0.000	0.000
166	A	556	ASP	-1	-0.824	-0.920	28.243	-9.542	-9.542	0.000	0.000	0.000
167	A	557	ASN	0	0.041	-0.011	24.969	0.249	0.249	0.000	0.000	0.000
168	A	558	TYR	0	0.021	0.017	22.533	-0.072	-0.072	0.000	0.000	0.000
169	A	559	LEU	0	0.009	0.012	23.617	-0.216	-0.216	0.000	0.000	0.000
170	A	560	ARG	1	0.858	0.928	24.668	10.680	10.680	0.000	0.000	0.000
171	A	561	SER	0	-0.015	0.008	19.800	-0.248	-0.248	0.000	0.000	0.000
172	A	562	PRO	0	0.037	0.010	18.435	0.411	0.411	0.000	0.000	0.000
173	A	563	GLY	0	0.060	0.027	19.499	-0.505	-0.505	0.000	0.000	0.000
174	A	564	GLY	0	0.019	0.012	21.453	0.070	0.070	0.000	0.000	0.000
175	A	565	ARG	1	0.950	0.961	23.457	9.955	9.955	0.000	0.000	0.000
176	A	566	GLN	0	0.040	0.031	23.756	0.313	0.313	0.000	0.000	0.000
177	A	567	LEU	0	0.018	0.022	22.139	0.198	0.198	0.000	0.000	0.000
178	A	568	ARG	1	0.866	0.924	25.151	9.435	9.435	0.000	0.000	0.000
179	A	569	ALA	0	0.004	0.011	28.296	0.278	0.278	0.000	0.000	0.000
180	A	570	ALA	0	-0.015	-0.012	27.237	0.267	0.267	0.000	0.000	0.000
181	A	571	LEU	0	-0.022	-0.017	26.496	0.158	0.158	0.000	0.000	0.000
182	A	572	ASP	-1	-0.801	-0.895	30.140	-8.605	-8.605	0.000	0.000	0.000
183	A	573	ARG	1	0.939	0.972	32.733	9.010	9.010	0.000	0.000	0.000
184	A	574	PHE	0	-0.028	-0.020	31.220	0.226	0.226	0.000	0.000	0.000
185	A	575	ARG	1	0.901	0.934	33.818	8.424	8.424	0.000	0.000	0.000
186	A	576	ASP	-1	-0.908	-0.959	35.621	-7.641	-7.641	0.000	0.000	0.000
187	A	577	TRP	0	-0.046	-0.027	36.900	0.317	0.317	0.000	0.000	0.000
188	A	578	GLN	0	-0.014	-0.020	34.241	0.283	0.283	0.000	0.000	0.000
189	A	579	VAL	0	-0.019	0.005	38.959	0.173	0.173	0.000	0.000	0.000
190	A	580	ARG	1	0.884	0.936	41.634	7.144	7.144	0.000	0.000	0.000
191	A	581	CYS	0	-0.102	-0.049	41.396	0.203	0.203	0.000	0.000	0.000
192	A	582	PRO	0	0.051	0.026	41.322	-0.211	-0.211	0.000	0.000	0.000
193	A	583	ASP	-1	-0.891	-0.927	42.171	-6.933	-6.933	0.000	0.000	0.000
194	A	584	TRP	0	-0.049	-0.043	33.688	-0.190	-0.190	0.000	0.000	0.000
195	A	585	PHE	0	-0.024	-0.010	34.180	-0.122	-0.122	0.000	0.000	0.000
196	A	586	GLU	-1	-0.840	-0.944	38.286	-7.690	-7.690	0.000	0.000	0.000
197	A	587	CYS	0	-0.045	-0.007	41.183	0.125	0.125	0.000	0.000	0.000
198	A	588	GLU	-1	-0.893	-0.959	35.672	-8.532	-8.532	0.000	0.000	0.000
199	A	589	ASN	0	-0.006	0.005	37.626	-0.288	-0.288	0.000	0.000	0.000
200	A	590	LEU	0	-0.024	-0.017	38.722	0.278	0.278	0.000	0.000	0.000
201	A	591	TYR	0	-0.004	-0.002	41.001	-0.035	-0.035	0.000	0.000	0.000

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