FMO DATABASE

FMODB ID: JQ9K9

Calculation Name: 2HPW-A-Xray372

Preferred Name:

Target Type:

Ligand Name: [(4z)-2-(1-amino-2-hydroxyethyl)-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid

ligand 3-letter code: GYS

PDB ID: 2HPW

Chain ID: A

ChEMBL ID:

UniProt ID: D7PM05

Base Structure: X-ray

Registration Date: 2023-09-23

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	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2951244.844782
FMO2-HF: Nuclear repulsion	2860365.612048
FMO2-HF: Total energy	-90879.232734
FMO2-MP2: Total energy	-91145.632451

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

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.
-14.278	-9.834	0.185	-1.798	-2.83	0.009

Interaction energy analysis for fragmet #1(A:5:THR)

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 : -0.010

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	7	GLY	0	0.066	0.044	3.746	-1.400	0.486	0.003	-0.820	-1.068	0.003
4	A	8	ALA	0	-0.026	-0.031	3.190	-1.425	-0.904	0.044	-0.129	-0.437	0.000
5	A	9	LYS	1	0.964	0.984	3.010	-7.090	-5.562	0.136	-0.692	-0.972	0.005
6	A	10	LEU	0	-0.058	-0.014	6.516	-0.408	-0.408	0.000	0.000	0.000	0.000
7	A	11	PHE	0	-0.021	-0.022	8.119	-0.235	-0.235	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.964	-0.978	7.147	2.136	2.136	0.000	0.000	0.000	0.000
9	A	13	LYS	1	0.887	0.938	10.636	-0.653	-0.653	0.000	0.000	0.000	0.000
10	A	14	GLU	-1	-0.916	-0.952	14.065	0.430	0.430	0.000	0.000	0.000	0.000
11	A	15	ILE	0	-0.037	-0.006	13.382	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.024	0.005	17.072	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	17	TYR	0	-0.016	0.001	18.348	0.044	0.044	0.000	0.000	0.000	0.000
14	A	18	ILE	0	0.019	0.021	20.186	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	19	THR	0	-0.051	-0.025	22.065	0.022	0.022	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.954	-0.979	24.424	0.166	0.166	0.000	0.000	0.000	0.000
17	A	21	LEU	0	0.029	0.015	26.265	0.007	0.007	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.909	-0.953	28.555	0.136	0.136	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.010	-0.006	31.283	0.002	0.002	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.912	-0.958	33.483	0.069	0.069	0.000	0.000	0.000	0.000
21	A	25	VAL	0	0.026	0.015	35.796	0.000	0.000	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.827	-0.920	38.111	0.063	0.063	0.000	0.000	0.000	0.000
23	A	27	GLY	0	-0.047	-0.013	40.376	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	28	MET	0	-0.053	-0.019	40.632	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	29	LYS	1	0.891	0.940	37.952	-0.069	-0.069	0.000	0.000	0.000	0.000
26	A	30	PHE	0	0.006	-0.001	32.981	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	31	ILE	0	0.006	0.003	32.059	0.002	0.002	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.020	0.000	29.884	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.921	0.968	29.055	-0.141	-0.141	0.000	0.000	0.000	0.000
30	A	34	GLY	0	0.012	-0.004	26.660	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.940	-0.964	25.398	0.211	0.211	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.033	0.000	23.901	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	37	THR	0	-0.034	-0.010	20.244	0.003	0.003	0.000	0.000	0.000	0.000
34	A	38	GLY	0	0.038	0.005	17.163	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.785	-0.882	15.661	0.626	0.626	0.000	0.000	0.000	0.000
36	A	40	ALA	0	0.009	0.000	11.193	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	41	THR	0	-0.077	-0.035	12.341	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	42	THR	0	-0.080	-0.056	13.662	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	43	GLY	0	-0.045	-0.015	15.745	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.047	-0.021	16.669	-0.063	-0.063	0.000	0.000	0.000	0.000
41	A	45	ILE	0	0.038	0.025	18.208	0.031	0.031	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.911	0.956	20.714	-0.315	-0.315	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.039	0.022	23.710	0.012	0.012	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.800	0.881	25.871	-0.157	-0.157	0.000	0.000	0.000	0.000
45	A	49	TYR	0	-0.034	-0.051	23.828	0.003	0.003	0.000	0.000	0.000	0.000
46	A	50	ILE	0	0.061	0.024	30.174	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	51	CYS	0	-0.052	-0.015	33.138	0.004	0.004	0.000	0.000	0.000	0.000
48	A	52	THR	0	0.015	-0.005	33.850	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	53	THR	0	-0.046	-0.023	36.590	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	54	GLY	0	0.007	0.010	39.071	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.879	-0.934	39.515	0.091	0.091	0.000	0.000	0.000	0.000
52	A	56	LEU	0	-0.086	-0.049	34.763	0.000	0.000	0.000	0.000	0.000	0.000
53	A	57	PRO	0	-0.026	-0.015	37.714	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	58	VAL	0	0.006	-0.007	35.368	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	59	PRO	0	0.016	0.009	36.852	0.004	0.004	0.000	0.000	0.000	0.000
56	A	60	TRP	0	0.067	0.018	31.645	0.010	0.010	0.000	0.000	0.000	0.000
57	A	61	ALA	0	-0.004	0.000	32.273	0.010	0.010	0.000	0.000	0.000	0.000
58	A	62	THR	0	-0.093	-0.052	31.404	0.007	0.007	0.000	0.000	0.000	0.000
59	A	63	ILE	0	0.046	0.027	30.009	0.002	0.002	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.049	0.029	26.193	0.009	0.009	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.085	-0.055	24.924	0.017	0.017	0.000	0.000	0.000	0.000
62	A	66	SER	0	0.013	0.008	23.965	0.019	0.019	0.000	0.000	0.000	0.000
63	A	67	LEU	0	0.043	0.028	24.298	0.016	0.016	0.000	0.000	0.000	0.000
64	A	68	GYS	1	0.157	0.148	19.068	-0.279	-0.279	0.000	0.000	0.000	0.000
65	A	71	VAL	-1	-0.129	-0.144	16.989	0.396	0.396	0.000	0.000	0.000	0.000
66	A	72	PHE	0	0.021	0.015	14.985	0.024	0.024	0.000	0.000	0.000	0.000
67	A	73	CYS	0	-0.022	-0.002	11.588	0.021	0.021	0.000	0.000	0.000	0.000
68	A	74	PHE	0	0.017	0.007	11.499	0.142	0.142	0.000	0.000	0.000	0.000
69	A	75	ALA	0	-0.011	0.006	13.234	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	76	LYS	1	0.973	0.984	12.210	-0.364	-0.364	0.000	0.000	0.000	0.000
71	A	77	TYR	0	-0.017	-0.054	9.247	-0.091	-0.091	0.000	0.000	0.000	0.000
72	A	78	PRO	0	-0.068	-0.014	10.263	0.110	0.110	0.000	0.000	0.000	0.000
73	A	79	ARG	1	0.980	0.954	7.750	-0.648	-0.648	0.000	0.000	0.000	0.000
74	A	80	HIS	0	-0.059	-0.053	7.885	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	81	ILE	0	-0.047	0.001	10.135	-0.145	-0.145	0.000	0.000	0.000	0.000
76	A	82	ALA	0	0.066	0.046	6.615	0.172	0.172	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.778	-0.910	5.961	1.393	1.393	0.000	0.000	0.000	0.000
78	A	84	PHE	0	0.026	-0.003	6.436	0.528	0.528	0.000	0.000	0.000	0.000
79	A	85	PHE	0	0.008	0.004	8.699	0.129	0.129	0.000	0.000	0.000	0.000
80	A	86	LYS	1	0.850	0.931	6.383	-1.377	-1.377	0.000	0.000	0.000	0.000
81	A	87	SER	0	-0.051	-0.015	3.719	-0.453	-0.121	0.004	-0.138	-0.198	0.001
82	A	88	THR	0	0.002	-0.003	5.084	-0.336	-0.330	-0.001	-0.005	0.000	0.000
83	A	89	GLN	0	-0.068	0.003	7.563	-0.510	-0.510	0.000	0.000	0.000	0.000
84	A	90	PRO	0	-0.007	-0.028	7.356	0.337	0.337	0.000	0.000	0.000	0.000
85	A	91	ASP	-1	-0.822	-0.908	10.704	0.107	0.107	0.000	0.000	0.000	0.000
86	A	92	GLY	0	0.035	0.007	11.503	-0.073	-0.073	0.000	0.000	0.000	0.000
87	A	93	TYR	0	-0.047	-0.031	11.890	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	94	SER	0	-0.020	-0.002	14.451	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	95	GLN	0	0.003	-0.015	17.304	0.053	0.053	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.835	-0.909	19.397	0.148	0.148	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.796	0.881	21.954	-0.222	-0.222	0.000	0.000	0.000	0.000
92	A	98	ILE	0	0.008	0.035	25.152	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	99	ILE	0	-0.027	-0.012	27.304	0.002	0.002	0.000	0.000	0.000	0.000
94	A	100	SER	0	-0.001	-0.010	30.091	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	101	PHE	0	-0.012	0.000	32.702	0.004	0.004	0.000	0.000	0.000	0.000
96	A	102	ASP	-1	-0.775	-0.861	35.774	0.072	0.072	0.000	0.000	0.000	0.000
97	A	103	ASN	0	-0.076	-0.049	38.146	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	104	ASP	-1	-0.801	-0.919	39.079	0.070	0.070	0.000	0.000	0.000	0.000
99	A	105	GLY	0	0.035	0.044	38.552	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	106	GLN	0	-0.035	-0.028	33.433	0.005	0.005	0.000	0.000	0.000	0.000
101	A	107	TYR	0	-0.008	-0.027	30.945	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	108	ASP	-1	-0.863	-0.923	29.376	0.101	0.101	0.000	0.000	0.000	0.000
103	A	109	VAL	0	-0.013	-0.019	25.270	0.001	0.001	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.884	0.942	24.478	-0.099	-0.099	0.000	0.000	0.000	0.000
105	A	111	ALA	0	0.038	0.018	21.137	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	112	LYS	1	0.934	0.982	18.924	-0.190	-0.190	0.000	0.000	0.000	0.000
107	A	113	VAL	0	0.006	0.002	15.018	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	114	THR	0	-0.006	-0.027	14.696	0.061	0.061	0.000	0.000	0.000	0.000
109	A	115	TYR	0	0.035	0.039	12.687	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	116	GLU	-1	-0.781	-0.857	14.580	0.223	0.223	0.000	0.000	0.000	0.000
111	A	117	ASN	0	-0.037	-0.034	17.057	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.020	0.007	15.924	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	119	THR	0	-0.014	0.012	16.837	0.024	0.024	0.000	0.000	0.000	0.000
114	A	120	LEU	0	-0.021	-0.014	13.700	0.017	0.017	0.000	0.000	0.000	0.000
115	A	121	TYR	0	0.005	0.006	16.955	-0.047	-0.047	0.000	0.000	0.000	0.000
116	A	122	ASN	0	-0.017	-0.016	18.461	0.027	0.027	0.000	0.000	0.000	0.000
117	A	123	ARG	1	0.787	0.880	20.688	-0.259	-0.259	0.000	0.000	0.000	0.000
118	A	124	VAL	0	-0.004	-0.019	23.077	0.002	0.002	0.000	0.000	0.000	0.000
119	A	125	THR	0	-0.030	0.003	25.307	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	126	VAL	0	0.025	-0.006	28.225	0.005	0.005	0.000	0.000	0.000	0.000
121	A	127	LYS	1	0.921	0.973	30.738	-0.079	-0.079	0.000	0.000	0.000	0.000
122	A	128	GLY	0	-0.016	-0.015	33.720	0.001	0.001	0.000	0.000	0.000	0.000
123	A	129	THR	0	-0.041	-0.022	35.893	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	130	GLY	0	0.041	0.014	38.302	0.002	0.002	0.000	0.000	0.000	0.000
125	A	131	PHE	0	-0.043	-0.020	35.755	0.000	0.000	0.000	0.000	0.000	0.000
126	A	132	LYS	1	0.903	0.954	41.562	-0.058	-0.058	0.000	0.000	0.000	0.000
127	A	133	SER	0	0.035	0.005	44.749	0.003	0.003	0.000	0.000	0.000	0.000
128	A	134	ASN	0	-0.039	-0.009	47.273	0.002	0.002	0.000	0.000	0.000	0.000
129	A	135	GLY	0	0.055	0.050	43.577	0.000	0.000	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.007	-0.035	40.639	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	137	ILE	0	0.015	0.024	37.019	0.003	0.003	0.000	0.000	0.000	0.000
132	A	138	LEU	0	0.054	0.014	40.092	0.002	0.002	0.000	0.000	0.000	0.000
133	A	139	GLY	0	-0.027	-0.001	42.883	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	140	MET	0	-0.040	-0.007	40.333	0.000	0.000	0.000	0.000	0.000	0.000
135	A	141	ARG	1	0.863	0.917	42.358	-0.069	-0.069	0.000	0.000	0.000	0.000
136	A	142	VAL	0	-0.028	-0.010	36.063	0.000	0.000	0.000	0.000	0.000	0.000
137	A	143	LEU	0	0.007	-0.007	38.964	0.001	0.001	0.000	0.000	0.000	0.000
138	A	144	TYR	0	-0.037	-0.027	34.819	0.005	0.005	0.000	0.000	0.000	0.000
139	A	145	HIS	0	-0.034	-0.057	33.491	0.004	0.004	0.000	0.000	0.000	0.000
140	A	146	SER	0	0.039	0.008	28.795	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	147	PRO	0	-0.018	0.003	30.030	0.010	0.010	0.000	0.000	0.000	0.000
142	A	148	PRO	0	-0.008	-0.006	27.293	0.010	0.010	0.000	0.000	0.000	0.000
143	A	149	HIS	0	0.019	0.016	25.798	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	150	ALA	0	-0.001	-0.003	23.518	0.017	0.017	0.000	0.000	0.000	0.000
145	A	151	VAL	0	-0.041	-0.023	19.776	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	152	TYR	0	-0.013	-0.007	20.334	0.007	0.007	0.000	0.000	0.000	0.000
147	A	153	ILE	0	0.056	0.023	14.220	0.001	0.001	0.000	0.000	0.000	0.000
148	A	154	LEU	0	0.004	-0.011	17.238	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	155	PRO	0	0.012	0.018	14.848	0.014	0.014	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.852	-0.946	16.317	0.010	0.010	0.000	0.000	0.000	0.000
151	A	157	ARG	1	1.006	0.998	13.404	0.310	0.310	0.000	0.000	0.000	0.000
152	A	158	LYS	1	0.889	0.947	17.512	0.036	0.036	0.000	0.000	0.000	0.000
153	A	159	ASN	0	-0.039	-0.014	20.129	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	160	GLY	0	-0.015	0.003	16.718	0.016	0.016	0.000	0.000	0.000	0.000
155	A	161	GLY	0	0.029	0.000	14.572	0.027	0.027	0.000	0.000	0.000	0.000
156	A	162	MET	0	-0.056	-0.004	13.180	-0.050	-0.050	0.000	0.000	0.000	0.000
157	A	163	LYS	1	0.923	0.970	16.133	-0.068	-0.068	0.000	0.000	0.000	0.000
158	A	164	ILE	0	-0.027	-0.019	16.139	0.005	0.005	0.000	0.000	0.000	0.000
159	A	165	GLU	-1	-0.877	-0.934	20.374	0.086	0.086	0.000	0.000	0.000	0.000
160	A	166	TYR	0	-0.013	-0.013	22.535	0.014	0.014	0.000	0.000	0.000	0.000
161	A	167	ASN	0	0.024	0.019	25.591	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	168	LYS	1	0.843	0.947	26.936	-0.173	-0.173	0.000	0.000	0.000	0.000
163	A	169	ALA	0	0.005	-0.015	30.018	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	170	PHE	0	0.005	-0.004	30.721	0.004	0.004	0.000	0.000	0.000	0.000
165	A	171	ASP	-1	-0.799	-0.869	35.250	0.101	0.101	0.000	0.000	0.000	0.000
166	A	172	VAL	0	-0.013	-0.015	38.548	0.003	0.003	0.000	0.000	0.000	0.000
167	A	173	MET	0	-0.026	-0.018	41.554	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	174	GLY	0	-0.029	-0.006	44.787	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	175	GLY	0	-0.012	0.009	44.261	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	176	GLY	0	0.001	0.002	43.134	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	177	HIS	0	-0.005	-0.014	37.836	0.000	0.000	0.000	0.000	0.000	0.000
172	A	178	GLN	0	-0.036	-0.007	36.539	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	179	MET	0	-0.044	-0.006	33.148	0.007	0.007	0.000	0.000	0.000	0.000
174	A	180	ALA	0	0.023	0.007	31.265	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	181	ARG	1	0.798	0.858	30.155	-0.077	-0.077	0.000	0.000	0.000	0.000
176	A	182	HIS	0	0.004	0.025	25.235	0.006	0.006	0.000	0.000	0.000	0.000
177	A	183	ALA	0	0.056	0.041	25.466	0.003	0.003	0.000	0.000	0.000	0.000
178	A	184	GLN	0	-0.009	-0.033	19.274	0.026	0.026	0.000	0.000	0.000	0.000
179	A	185	PHE	0	-0.048	-0.020	18.813	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	186	ASN	0	0.016	-0.002	15.080	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	187	LYS	1	0.964	0.982	15.391	-0.083	-0.083	0.000	0.000	0.000	0.000
182	A	188	PRO	0	0.017	0.019	11.543	0.054	0.054	0.000	0.000	0.000	0.000
183	A	189	LEU	0	-0.090	-0.035	13.474	-0.078	-0.078	0.000	0.000	0.000	0.000
184	A	190	GLY	0	-0.010	-0.003	13.097	-0.053	-0.053	0.000	0.000	0.000	0.000
185	A	191	ALA	0	-0.066	-0.021	9.248	-0.061	-0.061	0.000	0.000	0.000	0.000
186	A	192	TRP	0	0.005	-0.021	6.785	0.066	0.066	0.000	0.000	0.000	0.000
187	A	193	GLU	-1	-0.949	-0.972	4.558	-4.365	-4.194	-0.001	-0.014	-0.155	0.000
188	A	194	GLU	-1	-1.013	-1.004	7.462	-0.409	-0.409	0.000	0.000	0.000	0.000
189	A	195	ASP	-1	-0.925	-0.950	6.001	-1.116	-1.116	0.000	0.000	0.000	0.000
190	A	196	TYR	0	-0.067	-0.048	8.188	0.272	0.272	0.000	0.000	0.000	0.000
191	A	197	PRO	0	0.006	0.014	9.592	-0.055	-0.055	0.000	0.000	0.000	0.000
192	A	198	LEU	0	0.029	0.011	11.431	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	199	TYR	0	-0.036	-0.015	14.757	0.049	0.049	0.000	0.000	0.000	0.000
194	A	200	HIS	0	0.004	0.035	12.690	0.063	0.063	0.000	0.000	0.000	0.000
195	A	201	HIS	0	0.015	0.015	17.316	0.001	0.001	0.000	0.000	0.000	0.000
196	A	202	LEU	0	0.030	0.032	14.713	0.033	0.033	0.000	0.000	0.000	0.000
197	A	203	THR	0	-0.062	-0.027	18.678	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	204	VAL	0	0.036	0.010	20.468	0.034	0.034	0.000	0.000	0.000	0.000
199	A	205	TRP	0	-0.018	-0.005	22.857	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	206	THR	0	0.000	-0.038	24.717	0.019	0.019	0.000	0.000	0.000	0.000
201	A	207	SER	0	-0.051	-0.004	27.172	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	208	PHE	0	0.009	-0.006	29.388	0.010	0.010	0.000	0.000	0.000	0.000
203	A	209	GLY	0	0.022	0.007	32.100	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	210	LYS	1	0.870	0.948	34.143	-0.124	-0.124	0.000	0.000	0.000	0.000
205	A	211	ASP	-1	-0.775	-0.891	34.555	0.144	0.144	0.000	0.000	0.000	0.000
206	A	212	PRO	0	-0.087	-0.036	36.108	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	213	ASP	-1	-0.888	-0.939	38.101	0.114	0.114	0.000	0.000	0.000	0.000
208	A	214	ASP	-1	-0.853	-0.880	37.356	0.117	0.117	0.000	0.000	0.000	0.000
209	A	215	ASP	-1	-0.921	-0.962	39.674	0.095	0.095	0.000	0.000	0.000	0.000
210	A	216	GLU	-1	-1.012	-1.008	41.490	0.087	0.087	0.000	0.000	0.000	0.000
211	A	217	THR	0	-0.080	-0.064	37.498	0.000	0.000	0.000	0.000	0.000	0.000
212	A	218	ASP	-1	-0.771	-0.858	38.665	0.111	0.111	0.000	0.000	0.000	0.000
213	A	219	HIS	0	-0.008	-0.012	34.056	0.011	0.011	0.000	0.000	0.000	0.000
214	A	220	LEU	0	-0.051	-0.011	29.828	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	221	THR	0	0.011	0.011	30.096	0.008	0.008	0.000	0.000	0.000	0.000
216	A	222	ILE	0	-0.006	-0.013	24.172	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	223	VAL	0	-0.009	-0.003	25.185	0.012	0.012	0.000	0.000	0.000	0.000
218	A	224	GLU	-1	-0.816	-0.883	22.136	0.268	0.268	0.000	0.000	0.000	0.000
219	A	225	VAL	0	-0.013	-0.001	20.154	0.024	0.024	0.000	0.000	0.000	0.000
220	A	226	ILE	0	0.011	0.008	17.073	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	227	LYS	1	0.910	0.953	16.282	-0.253	-0.253	0.000	0.000	0.000	0.000
222	A	228	ALA	0	0.040	0.034	13.594	-0.044	-0.044	0.000	0.000	0.000	0.000
223	A	229	VAL	0	-0.064	-0.037	15.578	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	230	ASP	-1	-0.736	-0.850	16.558	0.134	0.134	0.000	0.000	0.000	0.000
225	A	231	LEU	0	0.021	0.015	17.838	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	232	GLU	-1	-0.887	-0.932	19.754	0.021	0.021	0.000	0.000	0.000	0.000
227	A	233	THR	0	-0.131	-0.082	20.708	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	234	TYR	0	-0.061	-0.048	23.360	0.001	0.001	0.000	0.000	0.000	0.000
229	A	235	ARG	1	0.847	0.938	23.611	-0.047	-0.047	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)