FMO DATABASE

FMODB ID: 76RJK

Calculation Name: 5HQP-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5HQP

Chain ID: D

ChEMBL ID:

UniProt ID: Q9BS26

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2368042.015528
FMO2-HF: Nuclear repulsion	2283221.839895
FMO2-HF: Total energy	-84820.175633
FMO2-MP2: Total energy	-85064.36681

3D Structure Molmil

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(D:2:ILE)

Summations of interaction energy for fragment #1(D:2:ILE)

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.
-15.654	-5.734	15.561	-9.792	-15.684	-0.04

Interaction energy analysis for fragmet #1(D:2:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.015

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	D	4	SER	0	-0.051	-0.025	3.779	-2.482	1.095	-0.051	-1.909	-1.617	0.010
4	D	5	LEU	0	0.021	0.027	7.052	0.129	0.129	0.000	0.000	0.000	0.000
5	D	6	ASP	-1	-0.826	-0.923	9.955	-0.430	-0.430	0.000	0.000	0.000	0.000
6	D	7	THR	0	-0.036	-0.041	13.584	0.045	0.045	0.000	0.000	0.000	0.000
7	D	8	GLU	-1	-1.003	-0.975	16.012	-0.081	-0.081	0.000	0.000	0.000	0.000
8	D	9	ASN	0	-0.024	-0.027	12.000	0.002	0.002	0.000	0.000	0.000	0.000
9	D	10	ILE	0	0.003	-0.001	12.648	0.016	0.016	0.000	0.000	0.000	0.000
10	D	11	ASP	-1	-0.884	-0.956	13.414	-0.050	-0.050	0.000	0.000	0.000	0.000
11	D	12	GLU	-1	-0.952	-0.966	12.847	0.173	0.173	0.000	0.000	0.000	0.000
12	D	13	ILE	0	-0.010	-0.017	7.763	0.046	0.046	0.000	0.000	0.000	0.000
13	D	14	LEU	0	-0.056	-0.007	11.266	0.042	0.042	0.000	0.000	0.000	0.000
14	D	15	ASN	0	-0.062	-0.060	12.770	0.012	0.012	0.000	0.000	0.000	0.000
15	D	16	ASN	0	-0.027	-0.013	12.278	0.050	0.050	0.000	0.000	0.000	0.000
16	D	17	ALA	0	0.028	0.030	10.189	0.041	0.041	0.000	0.000	0.000	0.000
17	D	18	ASP	-1	-0.801	-0.887	12.019	0.195	0.195	0.000	0.000	0.000	0.000
18	D	19	VAL	0	-0.080	-0.043	11.039	-0.070	-0.070	0.000	0.000	0.000	0.000
19	D	20	ALA	0	0.058	0.035	8.893	0.050	0.050	0.000	0.000	0.000	0.000
20	D	21	LEU	0	-0.053	-0.016	7.860	-0.043	-0.043	0.000	0.000	0.000	0.000
21	D	22	VAL	0	0.045	0.016	7.072	-0.163	-0.163	0.000	0.000	0.000	0.000
22	D	23	ASN	0	-0.033	-0.034	6.891	0.190	0.190	0.000	0.000	0.000	0.000
23	D	24	PHE	0	0.016	0.003	9.010	-0.094	-0.094	0.000	0.000	0.000	0.000
24	D	25	TYR	0	-0.055	-0.030	8.869	-0.025	-0.025	0.000	0.000	0.000	0.000
25	D	26	ALA	0	0.065	0.021	12.062	0.023	0.023	0.000	0.000	0.000	0.000
26	D	27	ASP	-1	-0.802	-0.909	11.845	-0.657	-0.657	0.000	0.000	0.000	0.000
27	D	28	TRP	0	-0.096	-0.041	14.519	0.029	0.029	0.000	0.000	0.000	0.000
28	D	29	CYS	0	-0.076	-0.007	16.369	0.039	0.039	0.000	0.000	0.000	0.000
29	D	30	ARG	1	0.974	0.983	15.773	0.209	0.209	0.000	0.000	0.000	0.000
30	D	31	PHE	0	0.004	-0.029	15.906	-0.011	-0.011	0.000	0.000	0.000	0.000
31	D	32	SER	0	0.039	-0.013	12.145	0.013	0.013	0.000	0.000	0.000	0.000
32	D	33	GLN	0	0.014	0.020	11.136	-0.028	-0.028	0.000	0.000	0.000	0.000
33	D	34	MET	0	-0.061	-0.042	11.787	-0.018	-0.018	0.000	0.000	0.000	0.000
34	D	35	LEU	0	-0.011	0.004	9.098	0.033	0.033	0.000	0.000	0.000	0.000
35	D	36	HIS	0	0.035	0.031	6.812	-0.073	-0.073	0.000	0.000	0.000	0.000
36	D	37	PRO	0	0.021	0.009	6.266	-0.102	-0.102	0.000	0.000	0.000	0.000
37	D	38	ILE	0	0.021	0.023	7.742	0.057	0.057	0.000	0.000	0.000	0.000
38	D	39	PHE	0	-0.057	-0.025	3.668	-0.331	0.099	0.012	-0.083	-0.358	0.000
39	D	40	GLU	-1	-0.878	-0.958	2.179	-4.530	-3.533	2.648	-1.189	-2.455	-0.004
40	D	41	GLU	-1	-0.938	-0.945	3.571	0.236	0.381	0.004	0.073	-0.221	0.000
41	D	42	ALA	0	-0.037	-0.054	7.020	0.165	0.165	0.000	0.000	0.000	0.000
42	D	43	SER	-1	-0.691	-0.836	2.669	-6.444	-2.071	2.277	-3.115	-3.535	-0.037
43	D	44	ASP	-1	-0.988	-1.001	4.396	1.791	2.131	0.000	-0.057	-0.282	0.000
44	D	45	VAL	0	-0.062	-0.017	5.402	0.054	0.054	0.000	0.000	0.000	0.000
45	D	46	ILE	0	0.032	0.011	6.960	0.033	0.033	0.000	0.000	0.000	0.000
46	D	47	LYS	1	0.732	0.853	2.036	-2.093	-5.123	8.394	-1.703	-3.660	0.013
47	D	48	GLU	-1	-1.009	-1.008	5.734	0.750	0.750	0.000	0.000	0.000	0.000
48	D	49	GLU	-1	-0.816	-0.871	8.458	0.134	0.134	0.000	0.000	0.000	0.000
49	D	50	PHE	0	-0.081	-0.026	9.582	-0.046	-0.046	0.000	0.000	0.000	0.000
50	D	51	PRO	0	-0.035	-0.018	8.583	-0.078	-0.078	0.000	0.000	0.000	0.000
51	D	52	ASN	0	-0.012	-0.032	8.507	0.203	0.203	0.000	0.000	0.000	0.000
52	D	53	GLU	-1	-0.959	-0.973	10.395	0.488	0.488	0.000	0.000	0.000	0.000
53	D	54	ASN	0	-0.016	0.001	8.630	0.250	0.250	0.000	0.000	0.000	0.000
54	D	55	GLN	0	0.002	-0.001	9.280	-0.124	-0.124	0.000	0.000	0.000	0.000
55	D	56	VAL	0	-0.017	0.011	6.681	-0.115	-0.115	0.000	0.000	0.000	0.000
56	D	57	VAL	0	0.007	0.006	4.610	0.142	0.274	-0.001	-0.008	-0.123	0.000
57	D	58	PHE	0	-0.039	-0.013	2.880	-1.044	-0.052	0.118	-0.262	-0.848	0.000
58	D	59	ALA	0	0.061	0.033	2.354	-3.824	-2.045	2.161	-1.528	-2.412	-0.022
59	D	60	ARG	1	0.885	0.942	4.584	1.473	1.658	-0.001	-0.011	-0.173	0.000
60	D	61	VAL	0	0.049	0.009	6.853	0.022	0.022	0.000	0.000	0.000	0.000
61	D	62	ASP	-1	-0.779	-0.879	10.331	-0.530	-0.530	0.000	0.000	0.000	0.000
62	D	63	CYS	0	-0.059	-0.032	12.563	0.076	0.076	0.000	0.000	0.000	0.000
63	D	64	ASP	-1	-0.841	-0.920	15.572	-0.295	-0.295	0.000	0.000	0.000	0.000
64	D	65	GLN	0	-0.085	-0.055	14.629	0.042	0.042	0.000	0.000	0.000	0.000
65	D	66	HIS	0	0.082	0.041	13.071	0.014	0.014	0.000	0.000	0.000	0.000
66	D	67	SER	0	-0.024	0.007	17.000	0.023	0.023	0.000	0.000	0.000	0.000
67	D	68	ASP	-1	-0.855	-0.895	18.837	-0.220	-0.220	0.000	0.000	0.000	0.000
68	D	69	ILE	0	0.058	0.007	14.466	0.025	0.025	0.000	0.000	0.000	0.000
69	D	70	ALA	0	-0.028	-0.015	17.608	0.009	0.009	0.000	0.000	0.000	0.000
70	D	71	GLN	0	-0.017	-0.009	18.538	0.021	0.021	0.000	0.000	0.000	0.000
71	D	72	ARG	1	0.854	0.912	18.259	0.208	0.208	0.000	0.000	0.000	0.000
72	D	73	TYR	0	0.046	0.018	16.905	0.022	0.022	0.000	0.000	0.000	0.000
73	D	74	ARG	1	0.788	0.895	19.702	0.122	0.122	0.000	0.000	0.000	0.000
74	D	75	ILE	0	0.026	0.029	16.072	0.004	0.004	0.000	0.000	0.000	0.000
75	D	76	SER	0	-0.051	-0.018	19.469	0.003	0.003	0.000	0.000	0.000	0.000
76	D	77	LYS	1	0.864	0.915	18.833	0.159	0.159	0.000	0.000	0.000	0.000
77	D	78	TYR	0	0.042	0.039	15.505	-0.011	-0.011	0.000	0.000	0.000	0.000
78	D	79	PRO	0	-0.033	-0.032	12.345	0.026	0.026	0.000	0.000	0.000	0.000
79	D	80	THR	0	-0.044	-0.037	13.660	0.041	0.041	0.000	0.000	0.000	0.000
80	D	81	LEU	0	-0.022	0.007	9.426	-0.035	-0.035	0.000	0.000	0.000	0.000
81	D	82	LYN	0	-0.006	-0.024	11.686	0.058	0.058	0.000	0.000	0.000	0.000
82	D	83	LEU	0	0.037	0.035	11.824	-0.034	-0.034	0.000	0.000	0.000	0.000
83	D	84	PHE	0	-0.034	-0.022	12.880	-0.006	-0.006	0.000	0.000	0.000	0.000
84	D	85	ARG	1	0.907	0.945	13.688	-0.043	-0.043	0.000	0.000	0.000	0.000
85	D	86	ASN	0	-0.044	-0.019	14.989	-0.029	-0.029	0.000	0.000	0.000	0.000
86	D	87	GLY	0	0.038	0.041	15.385	-0.007	-0.007	0.000	0.000	0.000	0.000
87	D	88	MET	0	-0.062	-0.030	16.804	-0.030	-0.030	0.000	0.000	0.000	0.000
88	D	89	MET	0	-0.026	-0.001	17.519	-0.002	-0.002	0.000	0.000	0.000	0.000
89	D	90	MET	0	0.040	0.023	17.626	0.018	0.018	0.000	0.000	0.000	0.000
90	D	91	LYS	1	0.865	0.931	19.725	0.044	0.044	0.000	0.000	0.000	0.000
91	D	92	ARG	0	0.048	0.046	19.619	-0.020	-0.020	0.000	0.000	0.000	0.000
92	D	93	GLU	-1	-0.791	-0.891	16.618	-0.153	-0.153	0.000	0.000	0.000	0.000
93	D	94	TYR	0	-0.022	-0.022	13.996	0.024	0.024	0.000	0.000	0.000	0.000
94	D	95	ARG	1	0.808	0.884	16.226	0.083	0.083	0.000	0.000	0.000	0.000
95	D	96	GLY	0	-0.013	0.013	18.124	0.008	0.008	0.000	0.000	0.000	0.000
96	D	97	GLN	0	-0.008	-0.003	17.032	-0.037	-0.037	0.000	0.000	0.000	0.000
97	D	98	ARG	1	0.992	1.000	12.666	0.264	0.264	0.000	0.000	0.000	0.000
98	D	99	SER	0	-0.001	-0.020	12.816	0.017	0.017	0.000	0.000	0.000	0.000
99	D	100	VAL	0	0.135	0.067	9.664	-0.018	-0.018	0.000	0.000	0.000	0.000
100	D	101	LYS	1	0.871	0.934	11.585	0.029	0.029	0.000	0.000	0.000	0.000
101	D	102	ALA	0	-0.051	-0.023	14.779	0.016	0.016	0.000	0.000	0.000	0.000
102	D	103	LEU	0	0.019	0.007	8.733	0.008	0.008	0.000	0.000	0.000	0.000
103	D	104	ALA	0	0.068	0.050	11.266	0.016	0.016	0.000	0.000	0.000	0.000
104	D	105	ASP	-1	-0.850	-0.933	12.179	0.059	0.059	0.000	0.000	0.000	0.000
105	D	106	TYR	0	-0.016	-0.008	13.177	0.009	0.009	0.000	0.000	0.000	0.000
106	D	107	ILE	0	0.008	-0.008	8.866	-0.005	-0.005	0.000	0.000	0.000	0.000
107	D	108	ARG	1	0.825	0.892	12.702	-0.099	-0.099	0.000	0.000	0.000	0.000
108	D	109	GLN	0	-0.052	-0.020	14.545	0.003	0.003	0.000	0.000	0.000	0.000
109	D	110	GLN	0	-0.048	-0.029	14.570	0.004	0.004	0.000	0.000	0.000	0.000
110	D	111	LYN	0	0.003	0.005	13.407	-0.003	-0.003	0.000	0.000	0.000	0.000
111	D	112	SER	0	-0.061	-0.022	17.167	0.008	0.008	0.000	0.000	0.000	0.000
112	D	113	ASP	-1	-0.905	-0.940	20.857	0.093	0.093	0.000	0.000	0.000	0.000
113	D	114	PRO	0	-0.019	-0.018	22.215	0.003	0.003	0.000	0.000	0.000	0.000
114	D	115	ILE	0	-0.096	-0.030	24.711	-0.009	-0.009	0.000	0.000	0.000	0.000
115	D	116	GLN	0	0.010	-0.006	27.920	0.002	0.002	0.000	0.000	0.000	0.000
116	D	117	GLU	-1	-0.808	-0.860	30.867	0.062	0.062	0.000	0.000	0.000	0.000
117	D	118	ILE	0	-0.053	-0.025	32.723	0.000	0.000	0.000	0.000	0.000	0.000
118	D	119	ARG	1	0.756	0.857	33.605	-0.056	-0.056	0.000	0.000	0.000	0.000
119	D	120	ASP	-1	-0.901	-0.965	39.186	0.031	0.031	0.000	0.000	0.000	0.000
120	D	121	LEU	0	0.001	0.022	40.676	-0.001	-0.001	0.000	0.000	0.000	0.000
121	D	122	ALA	0	-0.014	-0.011	42.715	-0.002	-0.002	0.000	0.000	0.000	0.000
122	D	123	GLU	-1	-0.820	-0.928	38.017	0.032	0.032	0.000	0.000	0.000	0.000
123	D	124	ILE	0	-0.003	0.004	40.925	-0.002	-0.002	0.000	0.000	0.000	0.000
124	D	125	THR	0	-0.014	-0.015	42.088	-0.002	-0.002	0.000	0.000	0.000	0.000
125	D	126	THR	0	-0.092	-0.057	42.212	-0.002	-0.002	0.000	0.000	0.000	0.000
126	D	127	LEU	0	-0.013	0.005	36.883	0.000	0.000	0.000	0.000	0.000	0.000
127	D	128	ASP	-1	-0.842	-0.920	38.450	0.007	0.007	0.000	0.000	0.000	0.000
128	D	129	ARG	1	0.891	0.929	38.147	-0.005	-0.005	0.000	0.000	0.000	0.000
129	D	130	SER	0	-0.029	-0.025	37.006	0.001	0.001	0.000	0.000	0.000	0.000
130	D	131	LYS	1	0.922	0.980	34.554	-0.012	-0.012	0.000	0.000	0.000	0.000
131	D	132	ARG	1	0.832	0.906	33.272	-0.006	-0.006	0.000	0.000	0.000	0.000
132	D	133	ASN	0	-0.010	0.015	33.500	0.000	0.000	0.000	0.000	0.000	0.000
133	D	134	ILE	0	0.033	0.027	31.873	-0.001	-0.001	0.000	0.000	0.000	0.000
134	D	135	ILE	0	0.015	0.004	33.224	0.004	0.004	0.000	0.000	0.000	0.000
135	D	136	GLY	0	0.013	0.009	33.914	-0.001	-0.001	0.000	0.000	0.000	0.000
136	D	137	TYR	0	-0.028	-0.019	34.882	0.001	0.001	0.000	0.000	0.000	0.000
137	D	138	PHE	0	0.008	-0.023	33.066	0.000	0.000	0.000	0.000	0.000	0.000
138	D	139	GLU	-1	-0.833	-0.891	36.643	0.048	0.048	0.000	0.000	0.000	0.000
139	D	140	GLN	0	-0.031	-0.023	33.147	0.005	0.005	0.000	0.000	0.000	0.000
140	D	141	LYS	1	0.915	0.967	30.587	-0.065	-0.065	0.000	0.000	0.000	0.000
141	D	142	ASP	-1	-0.835	-0.902	28.532	0.118	0.118	0.000	0.000	0.000	0.000
142	D	143	SER	0	-0.116	-0.067	29.825	0.005	0.005	0.000	0.000	0.000	0.000
143	D	144	ASP	-1	-0.806	-0.911	29.729	0.093	0.093	0.000	0.000	0.000	0.000
144	D	145	ASN	0	-0.051	-0.047	29.973	0.002	0.002	0.000	0.000	0.000	0.000
145	D	146	TYR	0	0.046	0.034	27.472	-0.009	-0.009	0.000	0.000	0.000	0.000
146	D	147	ARG	1	0.915	0.945	25.073	-0.109	-0.109	0.000	0.000	0.000	0.000
147	D	148	VAL	0	-0.073	-0.023	25.291	0.002	0.002	0.000	0.000	0.000	0.000
148	D	149	PHE	0	-0.053	-0.039	27.108	-0.007	-0.007	0.000	0.000	0.000	0.000
149	D	150	GLU	-1	-0.873	-0.943	23.392	0.108	0.108	0.000	0.000	0.000	0.000
150	D	151	ARG	1	0.943	0.994	21.590	-0.050	-0.050	0.000	0.000	0.000	0.000
151	D	152	VAL	0	-0.048	-0.054	22.583	-0.007	-0.007	0.000	0.000	0.000	0.000
152	D	153	ALA	0	0.029	0.019	25.071	-0.008	-0.008	0.000	0.000	0.000	0.000
153	D	154	ASN	0	-0.039	-0.029	19.501	-0.003	-0.003	0.000	0.000	0.000	0.000
154	D	155	ILE	0	-0.059	-0.016	20.936	-0.009	-0.009	0.000	0.000	0.000	0.000
155	D	156	LEU	0	0.024	-0.004	21.920	-0.010	-0.010	0.000	0.000	0.000	0.000
156	D	157	HIS	0	-0.047	-0.017	20.283	0.005	0.005	0.000	0.000	0.000	0.000
157	D	158	ASP	-1	-0.949	-0.964	22.218	-0.015	-0.015	0.000	0.000	0.000	0.000
158	D	159	ASP	-1	-0.958	-0.972	25.393	-0.017	-0.017	0.000	0.000	0.000	0.000
159	D	160	CYS	0	-0.117	-0.054	28.357	0.001	0.001	0.000	0.000	0.000	0.000
160	D	161	ALA	0	-0.012	-0.001	28.694	0.003	0.003	0.000	0.000	0.000	0.000
161	D	162	PHE	0	0.070	0.026	27.254	0.000	0.000	0.000	0.000	0.000	0.000
162	D	163	LEU	0	-0.034	-0.020	30.331	0.002	0.002	0.000	0.000	0.000	0.000
163	D	164	SER	0	-0.027	-0.021	31.068	0.000	0.000	0.000	0.000	0.000	0.000
164	D	165	ALA	0	0.097	0.041	33.517	-0.001	-0.001	0.000	0.000	0.000	0.000
165	D	166	PHE	0	-0.091	-0.064	36.094	0.004	0.004	0.000	0.000	0.000	0.000
166	D	167	GLY	0	0.026	0.022	38.715	-0.002	-0.002	0.000	0.000	0.000	0.000
167	D	168	ASP	-1	-0.916	-0.941	41.630	0.031	0.031	0.000	0.000	0.000	0.000
168	D	169	VAL	0	-0.062	-0.021	41.426	-0.002	-0.002	0.000	0.000	0.000	0.000
169	D	178	ASP	-1	-0.934	-0.969	37.548	0.049	0.049	0.000	0.000	0.000	0.000
170	D	179	ASN	0	0.006	-0.035	38.332	-0.001	-0.001	0.000	0.000	0.000	0.000
171	D	180	ILE	0	0.022	0.010	33.256	0.001	0.001	0.000	0.000	0.000	0.000
172	D	181	ILE	0	-0.028	-0.020	36.952	-0.003	-0.003	0.000	0.000	0.000	0.000
173	D	182	TYR	-1	-0.802	-0.903	35.777	0.006	0.006	0.000	0.000	0.000	0.000
174	D	183	LYS	1	0.861	0.927	38.093	-0.016	-0.016	0.000	0.000	0.000	0.000
175	D	184	PRO	0	0.078	0.041	38.415	-0.001	-0.001	0.000	0.000	0.000	0.000
176	D	185	PRO	0	-0.064	-0.021	38.891	0.001	0.001	0.000	0.000	0.000	0.000
177	D	186	GLY	0	-0.048	-0.044	40.441	-0.002	-0.002	0.000	0.000	0.000	0.000
178	D	187	HIS	0	-0.021	-0.017	43.424	0.001	0.001	0.000	0.000	0.000	0.000
179	D	188	SER	0	-0.101	-0.028	46.223	0.000	0.000	0.000	0.000	0.000	0.000
180	D	189	ALA	0	0.017	0.008	44.310	0.000	0.000	0.000	0.000	0.000	0.000
181	D	190	PRO	0	0.022	0.000	45.435	0.001	0.001	0.000	0.000	0.000	0.000
182	D	191	ASP	-1	-0.730	-0.844	42.565	0.013	0.013	0.000	0.000	0.000	0.000
183	D	192	MET	0	-0.079	-0.036	40.879	0.000	0.000	0.000	0.000	0.000	0.000
184	D	193	VAL	0	0.058	0.020	40.808	0.001	0.001	0.000	0.000	0.000	0.000
185	D	194	TYR	0	-0.028	-0.018	35.280	-0.003	-0.003	0.000	0.000	0.000	0.000
186	D	195	LEU	0	-0.019	-0.012	39.446	0.002	0.002	0.000	0.000	0.000	0.000
187	D	196	GLY	0	0.026	-0.004	38.507	-0.003	-0.003	0.000	0.000	0.000	0.000
188	D	197	ALA	0	-0.050	-0.012	36.398	0.002	0.002	0.000	0.000	0.000	0.000
189	D	198	MET	0	0.028	0.023	33.105	0.001	0.001	0.000	0.000	0.000	0.000
190	D	199	THR	0	0.036	0.021	31.673	0.000	0.000	0.000	0.000	0.000	0.000
191	D	200	ASN	0	0.011	0.006	30.565	0.004	0.004	0.000	0.000	0.000	0.000
192	D	201	PHE	0	0.074	0.019	27.171	-0.001	-0.001	0.000	0.000	0.000	0.000
193	D	202	ASP	-1	-0.845	-0.938	27.494	0.020	0.020	0.000	0.000	0.000	0.000
194	D	203	VAL	0	-0.071	-0.024	30.007	-0.005	-0.005	0.000	0.000	0.000	0.000
195	D	204	THR	0	0.014	0.019	30.703	-0.002	-0.002	0.000	0.000	0.000	0.000
196	D	205	TYR	0	-0.044	-0.009	26.181	-0.001	-0.001	0.000	0.000	0.000	0.000
197	D	206	ASN	0	0.022	-0.010	29.483	-0.005	-0.005	0.000	0.000	0.000	0.000
198	D	207	TRP	0	0.003	0.017	31.856	-0.003	-0.003	0.000	0.000	0.000	0.000
199	D	208	ILE	0	0.060	0.025	30.237	-0.003	-0.003	0.000	0.000	0.000	0.000
200	D	209	GLN	0	0.005	0.000	28.713	-0.006	-0.006	0.000	0.000	0.000	0.000
201	D	210	ASP	-1	-0.879	-0.910	30.720	-0.007	-0.007	0.000	0.000	0.000	0.000
202	D	211	LYS	1	0.742	0.859	34.266	-0.007	-0.007	0.000	0.000	0.000	0.000
203	D	212	CYS	0	-0.033	-0.004	30.601	0.003	0.003	0.000	0.000	0.000	0.000
204	D	213	VAL	0	-0.106	-0.040	30.241	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:2:ILE)