FMO DATABASE

FMODB ID: 3JVGL

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	OptAll
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	-2950618.301889
FMO2-HF: Nuclear repulsion	2859737.468952
FMO2-HF: Total energy	-90880.832937
FMO2-MP2: Total energy	-91147.049202

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.
-27.33	-17.571	4.203	-6.633	-7.331	-0.033

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 : -0.025

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	0.077	0.043	3.866	-0.521	1.606	-0.006	-1.004	-1.119	0.003
4	A	8	ALA	0	-0.030	-0.028	3.263	-1.071	-0.507	0.050	-0.162	-0.452	0.000
5	A	9	LYS	1	0.853	0.907	2.137	-3.366	-1.314	1.056	-1.524	-1.585	0.011
6	A	10	LEU	0	-0.074	-0.018	6.978	-0.240	-0.240	0.000	0.000	0.000	0.000
7	A	11	PHE	0	0.010	-0.003	8.457	-0.170	-0.170	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.946	-0.972	7.538	1.736	1.736	0.000	0.000	0.000	0.000
9	A	13	LYS	1	0.893	0.935	10.872	-0.582	-0.582	0.000	0.000	0.000	0.000
10	A	14	GLU	-1	-0.814	-0.866	14.414	0.407	0.407	0.000	0.000	0.000	0.000
11	A	15	ILE	0	-0.041	-0.002	13.620	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.033	0.002	17.420	0.004	0.004	0.000	0.000	0.000	0.000
13	A	17	TYR	0	-0.029	-0.009	18.652	0.032	0.032	0.000	0.000	0.000	0.000
14	A	18	ILE	0	0.017	0.014	20.518	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	19	THR	0	-0.029	-0.014	21.770	0.025	0.025	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.869	-0.906	24.202	0.077	0.077	0.000	0.000	0.000	0.000
17	A	21	LEU	0	0.045	0.015	25.924	0.005	0.005	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.838	-0.901	28.432	0.072	0.072	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.022	-0.001	30.902	0.002	0.002	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.834	-0.898	33.333	0.032	0.032	0.000	0.000	0.000	0.000
21	A	25	VAL	0	0.037	0.024	35.762	0.002	0.002	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.809	-0.906	38.079	0.042	0.042	0.000	0.000	0.000	0.000
23	A	27	GLY	0	-0.039	-0.010	40.209	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	28	MET	0	-0.026	-0.015	40.558	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	29	LYS	1	0.848	0.908	37.737	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	30	PHE	0	0.011	0.003	32.926	0.000	0.000	0.000	0.000	0.000	0.000
27	A	31	ILE	0	0.004	-0.003	32.020	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.033	0.002	30.401	0.001	0.001	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.799	0.887	28.960	-0.081	-0.081	0.000	0.000	0.000	0.000
30	A	34	GLY	0	0.025	-0.001	27.515	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.935	-0.953	25.596	0.147	0.147	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.047	0.018	24.442	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	37	THR	0	-0.068	-0.058	20.623	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	38	GLY	0	0.040	0.015	17.909	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.741	-0.827	15.665	0.660	0.660	0.000	0.000	0.000	0.000
36	A	40	ALA	0	0.015	0.016	11.421	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	41	THR	0	-0.094	-0.066	12.640	0.046	0.046	0.000	0.000	0.000	0.000
38	A	42	THR	0	-0.068	-0.060	14.207	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	43	GLY	0	-0.033	-0.010	15.944	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.054	-0.030	16.866	-0.059	-0.059	0.000	0.000	0.000	0.000
41	A	45	ILE	0	0.008	0.002	18.558	0.032	0.032	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.827	0.897	21.080	-0.374	-0.374	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.013	0.012	24.172	0.005	0.005	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.807	0.878	26.166	-0.127	-0.127	0.000	0.000	0.000	0.000
45	A	49	TYR	0	-0.008	-0.024	24.012	0.004	0.004	0.000	0.000	0.000	0.000
46	A	50	ILE	0	0.071	0.025	30.387	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	51	CYS	0	-0.073	-0.026	33.333	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	52	THR	0	-0.032	-0.029	33.950	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	53	THR	0	-0.009	-0.007	36.419	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	54	GLY	0	0.005	0.005	39.063	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.871	-0.931	39.510	0.070	0.070	0.000	0.000	0.000	0.000
52	A	56	LEU	0	-0.037	-0.014	34.441	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	57	PRO	0	-0.047	-0.021	37.871	0.000	0.000	0.000	0.000	0.000	0.000
54	A	58	VAL	0	0.004	-0.023	35.107	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	59	PRO	0	0.000	-0.001	36.521	0.004	0.004	0.000	0.000	0.000	0.000
56	A	60	TRP	0	0.045	-0.004	31.702	0.011	0.011	0.000	0.000	0.000	0.000
57	A	61	ALA	0	-0.017	0.001	32.133	0.010	0.010	0.000	0.000	0.000	0.000
58	A	62	THR	0	-0.043	-0.028	31.368	0.010	0.010	0.000	0.000	0.000	0.000
59	A	63	ILE	0	0.044	0.032	30.084	0.003	0.003	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.043	0.034	26.580	0.008	0.008	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.095	-0.067	24.888	0.016	0.016	0.000	0.000	0.000	0.000
62	A	66	SER	0	-0.009	0.005	24.162	0.007	0.007	0.000	0.000	0.000	0.000
63	A	67	LEU	0	0.021	0.018	24.118	0.010	0.010	0.000	0.000	0.000	0.000
64	A	68	GYS	1	-0.045	-0.029	20.677	-0.226	-0.226	0.000	0.000	0.000	0.000
65	A	71	VAL	-1	0.078	0.038	16.975	0.308	0.308	0.000	0.000	0.000	0.000
66	A	72	PHE	0	-0.050	-0.025	15.181	0.041	0.041	0.000	0.000	0.000	0.000
67	A	73	CYS	0	-0.010	0.007	11.594	0.049	0.049	0.000	0.000	0.000	0.000
68	A	74	PHE	0	0.035	0.017	11.715	0.176	0.176	0.000	0.000	0.000	0.000
69	A	75	ALA	0	-0.013	0.002	13.276	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	76	LYS	1	0.910	0.946	12.237	-0.528	-0.528	0.000	0.000	0.000	0.000
71	A	77	TYR	0	-0.046	-0.050	9.552	-0.104	-0.104	0.000	0.000	0.000	0.000
72	A	78	PRO	0	-0.061	-0.011	10.938	0.081	0.081	0.000	0.000	0.000	0.000
73	A	79	ARG	1	0.976	0.956	8.150	-1.038	-1.038	0.000	0.000	0.000	0.000
74	A	80	HIS	0	-0.046	-0.027	8.305	0.177	0.177	0.000	0.000	0.000	0.000
75	A	81	ILE	0	-0.032	-0.004	10.172	-0.196	-0.196	0.000	0.000	0.000	0.000
76	A	82	ALA	0	0.061	0.041	6.627	0.276	0.276	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.771	-0.884	6.174	1.559	1.559	0.000	0.000	0.000	0.000
78	A	84	PHE	0	0.023	0.001	6.485	0.661	0.661	0.000	0.000	0.000	0.000
79	A	85	PHE	0	0.007	0.016	8.455	0.006	0.006	0.000	0.000	0.000	0.000
80	A	86	LYS	1	0.819	0.893	6.647	-1.747	-1.747	0.000	0.000	0.000	0.000
81	A	87	SER	0	-0.026	-0.012	3.307	-1.150	-0.455	0.026	-0.330	-0.390	0.002
82	A	88	THR	0	-0.013	-0.014	4.788	-1.233	-1.196	-0.001	-0.013	-0.023	0.000
83	A	89	GLN	0	-0.082	0.000	7.169	-0.578	-0.578	0.000	0.000	0.000	0.000
84	A	90	PRO	0	0.001	-0.021	7.177	0.032	0.032	0.000	0.000	0.000	0.000
85	A	91	ASP	-1	-0.841	-0.920	10.611	-0.359	-0.359	0.000	0.000	0.000	0.000
86	A	92	GLY	0	0.039	0.017	11.058	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	93	TYR	0	-0.029	-0.020	11.708	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	94	SER	0	-0.002	0.006	14.170	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	95	GLN	0	0.015	-0.010	16.993	0.070	0.070	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.805	-0.898	19.312	0.063	0.063	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.793	0.868	22.250	-0.171	-0.171	0.000	0.000	0.000	0.000
92	A	98	ILE	0	0.001	0.024	25.042	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	99	ILE	0	-0.015	-0.011	26.830	0.009	0.009	0.000	0.000	0.000	0.000
94	A	100	SER	0	0.010	0.003	30.043	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	101	PHE	0	-0.023	-0.012	32.305	0.008	0.008	0.000	0.000	0.000	0.000
96	A	102	ASP	-1	-0.778	-0.858	35.824	0.072	0.072	0.000	0.000	0.000	0.000
97	A	103	ASN	0	-0.033	-0.022	38.185	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	104	ASP	-1	-0.779	-0.902	39.263	0.057	0.057	0.000	0.000	0.000	0.000
99	A	105	GLY	0	0.040	0.037	38.696	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	106	GLN	0	-0.045	-0.028	33.489	0.004	0.004	0.000	0.000	0.000	0.000
101	A	107	TYR	0	0.012	-0.011	30.861	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	108	ASP	-1	-0.808	-0.883	28.887	0.054	0.054	0.000	0.000	0.000	0.000
103	A	109	VAL	0	-0.014	-0.015	25.333	0.001	0.001	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.836	0.918	24.357	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	111	ALA	0	0.019	0.006	21.203	0.000	0.000	0.000	0.000	0.000	0.000
106	A	112	LYS	1	0.826	0.923	18.616	-0.100	-0.100	0.000	0.000	0.000	0.000
107	A	113	VAL	0	0.012	0.012	15.359	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	114	THR	0	0.048	0.013	14.255	0.040	0.040	0.000	0.000	0.000	0.000
109	A	115	TYR	0	0.011	0.026	12.400	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	116	GLU	-1	-0.784	-0.874	14.340	0.025	0.025	0.000	0.000	0.000	0.000
111	A	117	ASN	0	-0.040	-0.038	17.256	0.000	0.000	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.031	0.025	16.323	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	119	THR	0	-0.042	-0.008	17.264	0.036	0.036	0.000	0.000	0.000	0.000
114	A	120	LEU	0	-0.004	0.002	13.859	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	121	TYR	0	0.017	-0.002	17.030	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	122	ASN	0	0.001	0.000	18.563	0.000	0.000	0.000	0.000	0.000	0.000
117	A	123	ARG	1	0.792	0.864	20.398	-0.129	-0.129	0.000	0.000	0.000	0.000
118	A	124	VAL	0	-0.014	-0.015	22.606	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	125	THR	0	-0.037	-0.009	24.853	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	126	VAL	0	0.023	-0.005	27.930	0.006	0.006	0.000	0.000	0.000	0.000
121	A	127	LYS	1	0.842	0.918	30.597	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	128	GLY	0	-0.018	-0.016	33.601	0.001	0.001	0.000	0.000	0.000	0.000
123	A	129	THR	0	-0.052	-0.033	35.778	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	130	GLY	0	0.020	0.014	38.170	0.002	0.002	0.000	0.000	0.000	0.000
125	A	131	PHE	0	-0.049	-0.020	35.447	0.001	0.001	0.000	0.000	0.000	0.000
126	A	132	LYS	1	0.851	0.925	41.359	-0.049	-0.049	0.000	0.000	0.000	0.000
127	A	133	SER	0	0.039	0.009	44.860	0.002	0.002	0.000	0.000	0.000	0.000
128	A	134	ASN	0	-0.008	0.002	47.482	0.001	0.001	0.000	0.000	0.000	0.000
129	A	135	GLY	0	0.032	0.024	43.584	0.001	0.001	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.007	-0.021	40.746	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	137	ILE	0	-0.006	0.009	36.967	0.003	0.003	0.000	0.000	0.000	0.000
132	A	138	LEU	0	0.036	0.009	40.050	0.001	0.001	0.000	0.000	0.000	0.000
133	A	139	GLY	0	-0.034	-0.002	42.907	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	140	MET	0	-0.030	-0.006	39.966	0.001	0.001	0.000	0.000	0.000	0.000
135	A	141	ARG	1	0.844	0.912	42.690	-0.059	-0.059	0.000	0.000	0.000	0.000
136	A	142	VAL	0	-0.046	-0.019	36.294	0.001	0.001	0.000	0.000	0.000	0.000
137	A	143	LEU	0	0.009	0.000	39.051	0.000	0.000	0.000	0.000	0.000	0.000
138	A	144	TYR	0	-0.016	-0.022	35.341	0.003	0.003	0.000	0.000	0.000	0.000
139	A	145	HIS	0	-0.029	-0.034	33.799	0.005	0.005	0.000	0.000	0.000	0.000
140	A	146	SER	0	0.043	0.014	28.775	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	147	PRO	0	0.010	0.019	30.370	0.011	0.011	0.000	0.000	0.000	0.000
142	A	148	PRO	0	0.001	0.000	27.558	0.011	0.011	0.000	0.000	0.000	0.000
143	A	149	HIS	0	-0.015	0.002	25.980	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	150	ALA	0	0.002	0.001	23.317	0.023	0.023	0.000	0.000	0.000	0.000
145	A	151	VAL	0	-0.030	-0.015	19.852	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	152	TYR	0	-0.007	0.004	20.213	0.023	0.023	0.000	0.000	0.000	0.000
147	A	153	ILE	0	0.043	0.016	14.000	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	154	LEU	0	0.014	-0.005	16.900	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	155	PRO	0	0.018	0.018	14.362	0.000	0.000	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.808	-0.914	15.963	-0.051	-0.051	0.000	0.000	0.000	0.000
151	A	157	ARG	1	0.896	0.917	13.201	0.475	0.475	0.000	0.000	0.000	0.000
152	A	158	LYS	1	0.868	0.950	17.226	0.048	0.048	0.000	0.000	0.000	0.000
153	A	159	ASN	0	-0.038	-0.030	20.414	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	160	GLY	0	-0.017	0.013	16.752	0.003	0.003	0.000	0.000	0.000	0.000
155	A	161	GLY	0	0.018	-0.011	14.289	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	162	MET	0	-0.040	0.008	12.763	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	163	LYS	1	0.910	0.951	15.781	-0.052	-0.052	0.000	0.000	0.000	0.000
158	A	164	ILE	0	-0.024	-0.014	16.069	0.025	0.025	0.000	0.000	0.000	0.000
159	A	165	GLU	-1	-0.840	-0.907	20.158	0.071	0.071	0.000	0.000	0.000	0.000
160	A	166	TYR	0	-0.019	-0.020	22.405	0.022	0.022	0.000	0.000	0.000	0.000
161	A	167	ASN	0	0.007	0.008	25.523	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	168	LYS	1	0.844	0.934	26.876	-0.172	-0.172	0.000	0.000	0.000	0.000
163	A	169	ALA	0	0.027	0.007	30.221	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	170	PHE	0	0.012	0.006	30.412	0.009	0.009	0.000	0.000	0.000	0.000
165	A	171	ASP	-1	-0.791	-0.877	35.367	0.107	0.107	0.000	0.000	0.000	0.000
166	A	172	VAL	0	-0.008	-0.009	38.923	0.001	0.001	0.000	0.000	0.000	0.000
167	A	173	MET	0	-0.010	-0.003	41.981	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	174	GLY	0	-0.020	-0.003	45.283	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	175	GLY	0	-0.014	-0.003	44.835	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	176	GLY	0	-0.010	0.001	42.818	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	177	HIS	0	-0.044	-0.048	37.745	0.000	0.000	0.000	0.000	0.000	0.000
172	A	178	GLN	0	-0.056	-0.018	36.551	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	179	MET	0	-0.027	-0.005	33.031	0.009	0.009	0.000	0.000	0.000	0.000
174	A	180	ALA	0	0.044	0.019	31.605	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	181	ARG	1	0.802	0.863	30.303	-0.075	-0.075	0.000	0.000	0.000	0.000
176	A	182	HIS	0	-0.014	0.005	25.491	0.001	0.001	0.000	0.000	0.000	0.000
177	A	183	ALA	0	0.036	0.028	25.393	0.008	0.008	0.000	0.000	0.000	0.000
178	A	184	GLN	0	0.010	-0.019	19.691	0.021	0.021	0.000	0.000	0.000	0.000
179	A	185	PHE	0	-0.045	-0.017	18.144	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	186	ASN	0	0.035	0.022	15.246	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	187	LYS	1	0.857	0.917	14.901	0.077	0.077	0.000	0.000	0.000	0.000
182	A	188	PRO	0	0.039	0.019	10.991	0.066	0.066	0.000	0.000	0.000	0.000
183	A	189	LEU	0	-0.079	-0.027	12.883	-0.042	-0.042	0.000	0.000	0.000	0.000
184	A	190	GLY	0	-0.006	-0.006	12.787	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	191	ALA	0	-0.067	-0.029	8.684	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	192	TRP	0	-0.006	-0.017	6.142	0.042	0.042	0.000	0.000	0.000	0.000
187	A	193	GLU	-1	-0.909	-0.959	2.238	-20.259	-15.975	3.078	-3.600	-3.762	-0.049
188	A	194	GLU	-1	-0.827	-0.881	6.674	-0.414	-0.414	0.000	0.000	0.000	0.000
189	A	195	ASP	-1	-0.891	-0.937	5.426	-0.714	-0.714	0.000	0.000	0.000	0.000
190	A	196	TYR	0	-0.095	-0.076	7.631	0.438	0.438	0.000	0.000	0.000	0.000
191	A	197	PRO	0	-0.021	0.002	9.584	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	198	LEU	0	0.035	0.010	11.375	-0.044	-0.044	0.000	0.000	0.000	0.000
193	A	199	TYR	0	-0.049	-0.018	14.742	0.053	0.053	0.000	0.000	0.000	0.000
194	A	200	HIS	0	0.013	0.019	12.585	0.086	0.086	0.000	0.000	0.000	0.000
195	A	201	HIS	0	0.020	0.016	17.356	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	202	LEU	0	0.012	0.027	14.701	0.057	0.057	0.000	0.000	0.000	0.000
197	A	203	THR	0	-0.036	-0.024	18.646	-0.052	-0.052	0.000	0.000	0.000	0.000
198	A	204	VAL	0	-0.004	-0.009	20.525	0.040	0.040	0.000	0.000	0.000	0.000
199	A	205	TRP	0	-0.018	-0.006	22.911	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	206	THR	0	-0.002	-0.036	24.841	0.019	0.019	0.000	0.000	0.000	0.000
201	A	207	SER	0	-0.017	0.006	27.350	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	208	PHE	0	-0.012	-0.022	29.516	0.007	0.007	0.000	0.000	0.000	0.000
203	A	209	GLY	0	0.019	0.018	32.220	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	210	LYS	1	0.847	0.940	34.495	-0.106	-0.106	0.000	0.000	0.000	0.000
205	A	211	ASP	-1	-0.792	-0.898	34.939	0.129	0.129	0.000	0.000	0.000	0.000
206	A	212	PRO	0	-0.087	-0.041	36.383	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	213	ASP	-1	-0.897	-0.942	38.199	0.098	0.098	0.000	0.000	0.000	0.000
208	A	214	ASP	-1	-0.839	-0.891	37.630	0.092	0.092	0.000	0.000	0.000	0.000
209	A	215	ASP	-1	-0.925	-0.962	40.190	0.079	0.079	0.000	0.000	0.000	0.000
210	A	216	GLU	-1	-1.010	-0.996	41.934	0.062	0.062	0.000	0.000	0.000	0.000
211	A	217	THR	0	-0.056	-0.046	37.921	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	218	ASP	-1	-0.775	-0.873	38.848	0.097	0.097	0.000	0.000	0.000	0.000
213	A	219	HIS	0	-0.023	-0.020	34.505	0.009	0.009	0.000	0.000	0.000	0.000
214	A	220	LEU	0	-0.035	0.010	30.196	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	221	THR	0	0.016	0.009	30.492	0.005	0.005	0.000	0.000	0.000	0.000
216	A	222	ILE	0	-0.037	-0.029	24.672	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	223	VAL	0	0.018	0.019	25.404	0.010	0.010	0.000	0.000	0.000	0.000
218	A	224	GLU	-1	-0.824	-0.891	22.238	0.264	0.264	0.000	0.000	0.000	0.000
219	A	225	VAL	0	-0.005	-0.004	20.353	0.025	0.025	0.000	0.000	0.000	0.000
220	A	226	ILE	0	0.007	0.008	17.138	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	227	LYS	1	0.952	0.968	16.580	-0.298	-0.298	0.000	0.000	0.000	0.000
222	A	228	ALA	0	0.045	0.030	13.882	-0.056	-0.056	0.000	0.000	0.000	0.000
223	A	229	VAL	0	-0.055	-0.032	15.857	0.007	0.007	0.000	0.000	0.000	0.000
224	A	230	ASP	-1	-0.775	-0.880	16.963	0.313	0.313	0.000	0.000	0.000	0.000
225	A	231	LEU	0	0.019	0.026	18.114	-0.019	-0.019	0.000	0.000	0.000	0.000
226	A	232	GLU	-1	-0.777	-0.842	20.074	0.143	0.143	0.000	0.000	0.000	0.000
227	A	233	THR	0	-0.126	-0.080	20.650	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	234	TYR	0	-0.056	-0.039	22.874	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	235	ARG	1	0.756	0.851	23.867	-0.169	-0.169	0.000	0.000	0.000	0.000

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