FMO DATABASE

FMODB ID: 85V6Y

Calculation Name: 2ZO6-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: 2ZO6

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-19

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2656597.099743
FMO2-HF: Nuclear repulsion	2570719.589059
FMO2-HF: Total energy	-85877.510684
FMO2-MP2: Total energy	-86124.762015

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:1:MET)

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

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.
-10.569	-14.709	36.578	-15.85	-16.587	-0.07

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : -0.001

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	3	VAL	0	-0.032	-0.009	3.044	-2.282	0.367	0.012	-1.172	-1.489	0.004
4	A	4	ILE	0	-0.027	0.001	2.722	-0.133	1.268	0.244	-0.582	-1.062	0.002
5	A	5	LYS	1	0.861	0.902	4.840	1.198	1.224	-0.001	-0.011	-0.014	0.000
6	A	6	PRO	0	0.059	0.007	7.639	-0.060	-0.060	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.858	-0.905	9.627	-0.320	-0.320	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.071	0.014	8.112	-0.200	-0.200	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.969	0.977	12.432	0.508	0.508	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.011	0.019	12.301	-0.081	-0.081	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.850	0.911	15.786	0.467	0.467	0.000	0.000	0.000	0.000
12	A	12	TYR	0	0.012	-0.002	16.453	-0.057	-0.057	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.054	0.035	20.287	0.028	0.028	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.009	-0.001	22.416	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.807	-0.899	24.790	-0.196	-0.196	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.014	-0.009	27.483	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.026	0.026	29.875	0.014	0.014	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.007	32.051	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.000	-0.010	34.643	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.008	0.002	37.329	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.059	-0.023	35.565	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.830	-0.915	33.887	-0.166	-0.166	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.077	-0.053	28.638	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.009	-0.021	28.484	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.054	-0.020	26.077	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.851	-0.907	24.625	-0.251	-0.251	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.033	0.006	23.358	0.018	0.018	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.897	-0.938	20.146	-0.365	-0.365	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.065	0.038	18.889	0.021	0.021	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.086	-0.042	16.439	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.050	0.003	14.245	0.027	0.027	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.844	0.920	11.766	0.357	0.357	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.025	0.003	7.122	0.075	0.075	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.016	-0.016	3.149	-1.998	-0.658	0.291	-0.444	-1.187	-0.003
35	A	35	GLU	-1	-0.862	-0.921	7.931	-0.153	-0.153	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.012	0.018	10.372	0.062	0.062	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.863	0.927	11.672	0.438	0.438	0.000	0.000	0.000	0.000
38	A	38	HIS	0	0.017	0.007	14.192	-0.061	-0.061	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.928	0.963	16.417	0.365	0.365	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.007	0.001	18.528	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.050	-0.017	21.448	0.030	0.030	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.032	-0.019	22.562	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.768	-0.873	26.222	-0.180	-0.180	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.036	-0.012	28.995	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.059	-0.054	30.046	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.869	0.945	32.135	0.191	0.191	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.041	0.021	33.722	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.012	0.029	35.700	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.017	-0.033	36.163	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.007	-0.002	30.733	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.021	0.001	35.469	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.027	0.010	30.931	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.023	0.014	32.619	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.045	0.013	25.420	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.809	-0.880	27.647	-0.240	-0.240	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.042	-0.014	26.973	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.027	0.005	25.958	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.011	0.023	23.912	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.002	-0.013	20.482	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.018	0.011	19.800	-0.049	-0.049	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.039	0.010	19.373	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	63	GYS	1	0.198	0.244	15.565	0.208	0.208	0.000	0.000	0.000	0.000
63	A	65	ASN	-1	-0.049	-0.132	10.419	-0.955	-0.955	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.773	0.819	10.658	0.752	0.752	0.000	0.000	0.000	0.000
65	A	67	CYS	0	-0.055	-0.001	7.180	-0.298	-0.298	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.101	-0.049	7.590	-0.199	-0.199	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.002	-0.014	8.408	0.295	0.295	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.839	0.925	7.639	0.063	0.063	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.008	-0.041	5.572	-0.076	-0.076	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.027	0.008	7.646	0.120	0.120	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.872	-0.957	7.415	0.310	0.310	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.957	-0.969	8.114	-0.083	-0.083	0.000	0.000	0.000	0.000
73	A	75	ILE	0	-0.048	-0.010	8.456	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	76	PRO	0	-0.004	0.009	5.029	-0.255	-0.255	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.735	-0.855	2.608	-3.594	-3.027	0.689	-0.317	-0.939	-0.002
76	A	78	TYR	0	0.005	-0.033	3.638	-1.109	-0.710	0.019	-0.149	-0.268	-0.001
77	A	79	PHE	0	0.055	0.013	6.037	-0.157	-0.157	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.829	0.905	2.243	1.178	1.881	2.775	-0.854	-2.624	0.000
79	A	81	GLN	0	-0.050	-0.038	2.360	-5.419	-1.575	4.473	-3.519	-4.799	-0.024
80	A	82	CYS	0	-0.065	-0.009	3.377	0.986	1.209	0.010	0.110	-0.343	0.000
81	A	83	PHE	0	-0.062	0.004	3.427	-0.030	1.368	0.004	-0.744	-0.658	0.000
82	A	84	PRO	0	0.067	-0.007	1.675	1.052	-15.712	28.063	-8.166	-3.133	-0.046
83	A	85	GLY	0	0.003	-0.003	5.053	0.100	0.174	-0.001	-0.002	-0.071	0.000
84	A	86	GLY	0	0.011	0.029	7.436	0.225	0.225	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.049	-0.057	9.401	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	88	SER	0	0.042	0.029	11.475	0.041	0.041	0.000	0.000	0.000	0.000
87	A	89	TRP	0	-0.095	-0.045	14.549	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.784	-0.869	17.198	-0.260	-0.260	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.791	0.883	17.589	0.464	0.464	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.841	0.924	22.492	0.208	0.208	0.000	0.000	0.000	0.000
91	A	93	PHE	0	-0.013	-0.024	23.713	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.804	-0.903	27.581	-0.172	-0.172	0.000	0.000	0.000	0.000
93	A	95	PHE	0	-0.010	-0.021	29.338	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.818	-0.915	32.686	-0.134	-0.134	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.812	-0.896	35.299	-0.138	-0.138	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.012	-0.011	36.481	0.006	0.006	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.016	0.006	35.110	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.034	-0.011	30.936	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.030	0.006	29.225	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	ILE	0	-0.026	-0.003	26.043	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.008	0.011	23.359	0.007	0.007	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.823	0.894	21.333	0.254	0.254	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.044	0.016	17.537	0.016	0.016	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.880	-0.925	15.366	-0.489	-0.489	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.054	-0.012	11.105	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	108	SER	0	-0.041	-0.043	11.200	-0.101	-0.101	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.008	-0.004	6.473	-0.067	-0.067	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.910	0.956	10.445	0.663	0.663	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.053	0.030	11.642	0.011	0.011	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.021	-0.037	10.381	-0.282	-0.282	0.000	0.000	0.000	0.000
111	A	113	CYS	0	-0.033	-0.012	12.059	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.056	0.018	7.398	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.910	-0.932	12.464	-0.381	-0.381	0.000	0.000	0.000	0.000
114	A	116	HIS	0	0.003	-0.008	14.882	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.927	0.975	16.696	0.359	0.359	0.000	0.000	0.000	0.000
116	A	118	SER	0	0.013	-0.013	19.522	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.010	-0.002	21.755	0.028	0.028	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.024	-0.021	24.726	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.873	-0.918	27.274	-0.175	-0.175	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.010	-0.022	30.560	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.018	0.002	32.788	0.009	0.009	0.000	0.000	0.000	0.000
122	A	124	PHE	0	-0.004	-0.026	31.734	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.049	0.049	37.750	0.005	0.005	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.828	-0.931	40.577	-0.112	-0.112	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.054	-0.028	42.419	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.047	-0.026	36.902	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	129	PRO	0	-0.003	-0.008	35.739	0.001	0.001	0.000	0.000	0.000	0.000
128	A	130	ILE	0	0.012	0.012	31.508	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.028	0.007	35.156	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	132	GLN	0	-0.013	-0.008	38.039	0.004	0.004	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.052	-0.016	35.660	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.909	0.955	37.069	0.120	0.120	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.050	-0.042	31.922	0.006	0.006	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.041	-0.026	33.206	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	GLY	0	-0.010	0.002	28.864	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	TRP	0	-0.028	-0.035	25.046	0.010	0.010	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.905	-0.948	26.525	-0.173	-0.173	0.000	0.000	0.000	0.000
138	A	140	PRO	0	-0.056	-0.035	22.819	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.012	-0.018	20.980	0.008	0.008	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.022	-0.024	19.038	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.795	-0.848	16.119	-0.540	-0.540	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.917	0.960	17.223	0.232	0.232	0.000	0.000	0.000	0.000
143	A	145	MET	0	-0.008	0.010	12.726	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.007	-0.017	15.785	0.047	0.047	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.052	0.020	12.827	-0.057	-0.057	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.903	0.951	15.571	0.245	0.245	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.871	-0.947	17.679	-0.197	-0.197	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.011	0.005	14.156	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.030	0.021	13.396	-0.097	-0.097	0.000	0.000	0.000	0.000
150	A	152	MET	0	0.003	0.019	10.790	0.043	0.043	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.894	0.925	13.962	0.330	0.330	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.025	0.007	16.802	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.904	-0.948	17.955	-0.263	-0.263	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.779	-0.884	20.535	-0.338	-0.338	0.000	0.000	0.000	0.000
155	A	157	ALA	0	-0.003	0.022	22.400	0.012	0.012	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.009	0.012	24.349	0.002	0.002	0.000	0.000	0.000	0.000
157	A	159	TYR	0	0.048	0.012	26.025	0.014	0.014	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.043	-0.011	28.587	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.915	0.956	28.129	0.210	0.210	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.006	0.008	33.182	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.038	0.011	36.738	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	GLY	0	-0.019	-0.012	39.804	0.003	0.003	0.000	0.000	0.000	0.000
163	A	165	GLY	0	-0.043	-0.019	38.080	0.004	0.004	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.006	0.016	37.564	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	167	ASN	0	-0.056	-0.048	32.521	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	HIS	0	-0.011	0.004	33.160	0.010	0.010	0.000	0.000	0.000	0.000
167	A	169	LYS	1	0.884	0.952	30.443	0.134	0.134	0.000	0.000	0.000	0.000
168	A	170	CYS	0	-0.073	-0.033	28.180	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	TYR	0	0.021	0.018	26.771	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	172	PHE	0	-0.012	-0.009	21.402	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	173	THR	0	0.039	0.022	22.569	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.021	-0.005	17.823	0.003	0.003	0.000	0.000	0.000	0.000
173	A	175	THR	0	-0.021	0.008	17.814	0.020	0.020	0.000	0.000	0.000	0.000
174	A	176	TYR	0	-0.033	-0.056	13.134	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	177	THR	0	0.003	-0.012	13.497	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.033	0.007	8.861	-0.044	-0.044	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.871	0.936	10.205	0.647	0.647	0.000	0.000	0.000	0.000
178	A	180	LYS	1	0.888	0.934	6.231	0.101	0.101	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.982	0.991	9.422	-0.248	-0.248	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.002	-0.003	6.278	0.141	0.141	0.000	0.000	0.000	0.000
181	A	183	PRO	0	-0.055	-0.022	6.651	0.006	0.006	0.000	0.000	0.000	0.000
182	A	184	ASN	0	-0.003	0.004	6.129	0.050	0.050	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.006	-0.004	7.349	-0.349	-0.349	0.000	0.000	0.000	0.000
184	A	186	PRO	0	0.003	0.010	8.463	0.088	0.088	0.000	0.000	0.000	0.000
185	A	187	GLN	0	0.064	0.028	10.007	0.003	0.003	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.020	-0.029	12.759	-0.073	-0.073	0.000	0.000	0.000	0.000
187	A	189	HIS	0	-0.029	-0.009	10.494	-0.061	-0.061	0.000	0.000	0.000	0.000
188	A	190	PHE	0	0.027	0.022	14.858	0.005	0.005	0.000	0.000	0.000	0.000
189	A	191	ILE	0	0.032	0.017	11.540	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	192	GLY	0	-0.020	0.016	14.832	0.043	0.043	0.000	0.000	0.000	0.000
191	A	193	HIS	1	0.775	0.859	15.287	0.466	0.466	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.918	0.935	18.252	0.313	0.313	0.000	0.000	0.000	0.000
193	A	195	ILE	0	-0.020	0.000	20.071	-0.030	-0.030	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.050	-0.015	21.787	0.034	0.034	0.000	0.000	0.000	0.000
195	A	197	SER	0	0.022	-0.004	24.254	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	198	VAL	0	0.013	0.008	26.782	0.016	0.016	0.000	0.000	0.000	0.000
197	A	199	VAL	0	0.037	0.020	30.040	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.020	-0.008	32.457	0.015	0.015	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.044	0.023	35.002	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	THR	0	0.025	0.010	33.749	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.819	0.910	30.975	0.172	0.172	0.000	0.000	0.000	0.000
202	A	204	ILE	0	-0.005	-0.010	27.456	0.007	0.007	0.000	0.000	0.000	0.000
203	A	205	GLY	0	-0.004	0.016	25.996	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.004	-0.011	21.715	0.011	0.011	0.000	0.000	0.000	0.000
205	A	207	MET	0	-0.023	-0.017	20.366	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.752	-0.851	15.800	-0.603	-0.603	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.819	-0.869	16.095	-0.370	-0.370	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.026	-0.024	13.008	0.027	0.027	0.000	0.000	0.000	0.000
209	A	211	ILE	0	0.009	-0.002	12.108	-0.066	-0.066	0.000	0.000	0.000	0.000
210	A	212	ALA	0	0.013	0.020	9.898	0.050	0.050	0.000	0.000	0.000	0.000
211	A	213	HIS	0	-0.004	-0.003	11.935	0.066	0.066	0.000	0.000	0.000	0.000
212	A	214	LEU	0	0.048	0.004	14.234	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	215	TYR	0	0.017	0.053	16.627	0.040	0.040	0.000	0.000	0.000	0.000
214	A	216	PRO	0	-0.030	-0.036	19.603	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	217	PHE	0	-0.018	-0.026	21.481	0.014	0.014	0.000	0.000	0.000	0.000
216	A	218	ASN	0	-0.005	0.008	17.569	-0.006	-0.006	0.000	0.000	0.000	0.000

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