FMO DATABASE

FMODB ID: G6241

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	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	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2654451.687393
FMO2-HF: Nuclear repulsion	2568575.080124
FMO2-HF: Total energy	-85876.607269
FMO2-MP2: Total energy	-86123.79101

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.
-11.488	-15.501	35.913	-15.718	-16.18	-0.069

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 : 0.046 / q_NPA : 0.005

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	-0.063	-0.030	3.039	-2.193	0.464	0.013	-1.195	-1.475	0.004
4	A	4	ILE	0	-0.029	-0.009	2.853	-0.300	1.142	0.156	-0.575	-1.022	0.002
5	A	5	LYS	1	0.933	0.962	4.678	0.890	0.932	-0.001	-0.011	-0.030	0.000
6	A	6	PRO	0	0.055	0.007	7.405	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.939	-0.952	9.425	-0.300	-0.300	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.068	0.001	8.176	-0.209	-0.209	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.958	0.967	12.448	0.511	0.511	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.022	0.016	12.357	-0.078	-0.078	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.921	0.952	15.812	0.485	0.485	0.000	0.000	0.000	0.000
12	A	12	TYR	0	0.017	0.006	16.441	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.030	0.026	20.317	0.027	0.027	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.018	-0.004	22.448	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.838	-0.909	24.818	-0.195	-0.195	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.001	-0.025	27.509	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.016	0.021	29.898	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	-0.001	32.245	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.000	-0.006	34.658	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.002	0.002	37.346	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.059	-0.019	35.557	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.920	-0.965	34.405	-0.152	-0.152	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.099	-0.061	28.642	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.016	0.000	28.458	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.063	-0.021	26.113	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.827	-0.914	24.648	-0.242	-0.242	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.020	0.007	23.395	0.017	0.017	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.981	-0.990	20.169	-0.333	-0.333	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.071	0.036	18.904	0.019	0.019	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.083	-0.039	16.453	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.041	-0.006	14.227	0.030	0.030	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.926	0.975	11.811	0.360	0.360	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.030	0.003	7.180	0.069	0.069	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.015	-0.019	3.005	-2.153	-0.791	0.303	-0.470	-1.196	-0.003
35	A	35	GLU	-1	-0.937	-0.966	8.301	-0.138	-0.138	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.033	0.003	10.725	0.057	0.057	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.832	0.901	12.019	0.410	0.410	0.000	0.000	0.000	0.000
38	A	38	HIS	0	0.013	0.007	14.192	-0.056	-0.056	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.919	0.952	16.405	0.363	0.363	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.007	0.011	18.550	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.047	-0.021	21.456	0.028	0.028	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.034	-0.018	22.711	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.826	-0.917	26.240	-0.184	-0.184	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.046	-0.017	29.020	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.060	-0.054	30.148	0.012	0.012	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.975	0.995	32.556	0.175	0.175	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.033	0.021	33.748	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.019	0.027	35.723	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.023	-0.038	36.183	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.005	-0.002	30.777	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.022	0.004	35.483	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.026	0.014	30.953	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.025	0.013	32.742	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.041	0.014	25.451	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.813	-0.884	27.824	-0.226	-0.226	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.032	-0.013	27.126	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.024	0.003	25.964	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.015	0.022	24.034	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.002	-0.005	20.570	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.028	0.014	19.905	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.040	0.009	19.383	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	63	GYS	1	0.199	0.240	15.574	0.188	0.188	0.000	0.000	0.000	0.000
63	A	65	ASN	-1	-0.045	-0.132	10.517	-0.909	-0.909	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.810	0.851	10.627	0.724	0.724	0.000	0.000	0.000	0.000
65	A	67	CYS	0	-0.073	-0.015	7.261	-0.232	-0.232	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.107	-0.050	7.792	-0.184	-0.184	0.000	0.000	0.000	0.000
67	A	69	THR	0	0.003	-0.006	8.608	0.276	0.276	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.959	0.991	7.983	0.039	0.039	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.014	-0.047	5.914	-0.084	-0.084	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.045	-0.001	8.029	0.130	0.130	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.846	-0.947	7.621	0.440	0.440	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.967	-0.969	8.289	-0.054	-0.054	0.000	0.000	0.000	0.000
73	A	75	ILE	0	-0.055	-0.016	8.725	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	76	PRO	0	-0.017	0.000	5.215	-0.202	-0.202	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.757	-0.885	2.646	-3.388	-2.732	0.412	-0.265	-0.804	-0.001
76	A	78	TYR	0	0.002	-0.039	3.920	-0.952	-0.681	0.008	-0.087	-0.191	0.000
77	A	79	PHE	0	0.059	0.009	6.183	-0.179	-0.179	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.857	0.947	2.204	0.972	1.669	2.630	-0.855	-2.471	-0.001
79	A	81	GLN	0	-0.063	-0.046	2.363	-5.231	-1.515	4.333	-3.364	-4.685	-0.024
80	A	82	CYS	0	-0.055	-0.002	3.379	0.815	1.083	0.008	0.066	-0.343	0.000
81	A	83	PHE	0	-0.050	0.011	3.405	-0.021	1.368	0.005	-0.742	-0.652	0.000
82	A	84	PRO	0	0.035	-0.022	1.674	0.531	-16.057	28.047	-8.218	-3.240	-0.046
83	A	85	GLY	0	0.000	-0.003	5.050	0.060	0.135	-0.001	-0.002	-0.071	0.000
84	A	86	GLY	0	0.002	0.011	7.444	0.221	0.221	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.051	-0.051	9.401	0.012	0.012	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.019	0.011	11.471	0.065	0.065	0.000	0.000	0.000	0.000
87	A	89	TRP	0	-0.051	-0.031	14.604	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.868	-0.934	17.196	-0.254	-0.254	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.785	0.874	17.707	0.438	0.438	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.946	0.989	22.497	0.197	0.197	0.000	0.000	0.000	0.000
91	A	93	PHE	0	-0.027	-0.028	23.918	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.910	-0.972	27.636	-0.168	-0.168	0.000	0.000	0.000	0.000
93	A	95	PHE	0	-0.021	-0.031	29.525	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.855	-0.922	32.789	-0.124	-0.124	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.858	-0.933	35.418	-0.128	-0.128	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.021	-0.014	36.564	0.006	0.006	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.014	0.002	35.193	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.040	-0.013	30.793	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.028	0.007	29.153	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	ILE	0	-0.017	0.000	26.013	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.003	0.008	23.351	0.007	0.007	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.925	0.966	21.345	0.236	0.236	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.042	0.016	17.499	0.016	0.016	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.903	-0.950	15.211	-0.477	-0.477	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.037	0.004	10.976	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	108	SER	0	-0.005	-0.008	11.187	-0.074	-0.074	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.013	-0.007	6.507	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.938	0.965	10.447	0.605	0.605	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.036	0.022	11.632	0.012	0.012	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.034	-0.032	10.385	-0.244	-0.244	0.000	0.000	0.000	0.000
111	A	113	CYS	0	-0.026	-0.006	12.099	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.057	0.014	7.319	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.976	-0.983	12.501	-0.336	-0.336	0.000	0.000	0.000	0.000
114	A	116	HIS	0	-0.025	-0.022	14.921	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.988	1.005	16.729	0.354	0.354	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.010	-0.023	19.553	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.009	-0.002	21.782	0.028	0.028	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.015	-0.019	24.746	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.881	-0.924	27.292	-0.170	-0.170	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.014	-0.023	30.572	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.024	-0.004	32.798	0.008	0.008	0.000	0.000	0.000	0.000
122	A	124	PHE	0	-0.005	-0.025	31.903	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.053	0.044	37.816	0.005	0.005	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.833	-0.931	40.674	-0.107	-0.107	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.084	-0.046	42.824	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.038	0.044	36.532	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	129	PRO	0	-0.001	-0.011	35.905	0.001	0.001	0.000	0.000	0.000	0.000
128	A	130	ILE	0	0.006	0.008	31.609	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.026	0.004	35.296	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	132	GLN	0	-0.001	-0.001	38.156	0.003	0.003	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.041	-0.015	35.869	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.898	0.953	37.248	0.113	0.113	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.055	-0.045	32.129	0.005	0.005	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.044	-0.029	33.450	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	GLY	0	-0.013	0.000	29.107	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	TRP	0	-0.043	-0.035	25.232	0.009	0.009	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.973	-0.983	26.793	-0.163	-0.163	0.000	0.000	0.000	0.000
138	A	140	PRO	0	-0.083	-0.052	23.179	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.006	-0.003	21.114	0.007	0.007	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.015	-0.024	19.229	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.805	-0.858	16.487	-0.496	-0.496	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.936	0.966	17.396	0.212	0.212	0.000	0.000	0.000	0.000
143	A	145	MET	0	0.001	0.012	12.877	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.001	-0.017	15.927	0.044	0.044	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.050	0.021	13.068	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.924	0.952	15.736	0.238	0.238	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.892	-0.945	17.765	-0.184	-0.184	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.016	-0.001	14.141	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.013	0.036	13.413	-0.098	-0.098	0.000	0.000	0.000	0.000
150	A	152	MET	0	-0.013	0.010	11.106	0.044	0.044	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.916	0.951	14.183	0.312	0.312	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.015	0.004	16.895	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.915	-0.948	18.001	-0.251	-0.251	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.783	-0.890	20.773	-0.315	-0.315	0.000	0.000	0.000	0.000
155	A	157	ALA	0	-0.014	0.015	22.541	0.011	0.011	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.018	0.017	24.618	0.003	0.003	0.000	0.000	0.000	0.000
157	A	159	TYR	0	0.049	0.011	26.210	0.017	0.017	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.033	-0.009	28.816	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.963	0.980	29.381	0.188	0.188	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.009	0.012	33.430	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.040	0.011	36.975	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	GLY	0	-0.021	-0.013	40.053	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	GLY	0	-0.042	-0.018	38.359	0.004	0.004	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.008	0.016	37.834	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	167	ASN	0	-0.032	-0.029	33.333	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	168	HIS	0	0.041	0.021	33.159	0.010	0.010	0.000	0.000	0.000	0.000
167	A	169	LYS	1	0.915	0.954	30.360	0.129	0.129	0.000	0.000	0.000	0.000
168	A	170	CYS	0	-0.067	-0.024	28.254	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	171	TYR	0	0.029	0.023	26.895	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	172	PHE	0	-0.011	-0.013	21.402	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	173	THR	0	0.053	0.028	22.665	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.026	-0.004	17.814	0.002	0.002	0.000	0.000	0.000	0.000
173	A	175	THR	0	-0.030	-0.012	17.934	0.019	0.019	0.000	0.000	0.000	0.000
174	A	176	TYR	0	-0.041	-0.055	13.294	-0.032	-0.032	0.000	0.000	0.000	0.000
175	A	177	THR	0	0.005	-0.017	13.515	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.035	0.006	8.876	-0.043	-0.043	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.867	0.943	10.191	0.655	0.655	0.000	0.000	0.000	0.000
178	A	180	LYS	1	0.957	0.972	7.583	-0.286	-0.286	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.970	0.987	9.418	-0.211	-0.211	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.009	-0.004	6.270	0.137	0.137	0.000	0.000	0.000	0.000
181	A	183	PRO	0	-0.059	-0.029	6.649	0.023	0.023	0.000	0.000	0.000	0.000
182	A	184	ASN	0	0.026	0.031	5.635	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.002	-0.004	7.351	-0.329	-0.329	0.000	0.000	0.000	0.000
184	A	186	PRO	0	-0.001	0.010	8.679	0.082	0.082	0.000	0.000	0.000	0.000
185	A	187	GLN	0	0.076	0.038	10.168	0.004	0.004	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.041	-0.040	12.998	-0.063	-0.063	0.000	0.000	0.000	0.000
187	A	189	HIS	0	-0.029	-0.003	10.857	-0.055	-0.055	0.000	0.000	0.000	0.000
188	A	190	PHE	0	0.014	0.024	15.169	0.000	0.000	0.000	0.000	0.000	0.000
189	A	191	ILE	0	0.030	0.014	11.616	-0.040	-0.040	0.000	0.000	0.000	0.000
190	A	192	GLY	0	-0.028	0.011	15.075	0.037	0.037	0.000	0.000	0.000	0.000
191	A	193	HIS	1	0.779	0.864	15.765	0.433	0.433	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.938	0.959	18.537	0.290	0.290	0.000	0.000	0.000	0.000
193	A	195	ILE	0	-0.022	0.002	20.370	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.045	-0.016	22.055	0.023	0.023	0.000	0.000	0.000	0.000
195	A	197	SER	0	0.028	0.001	24.506	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	198	VAL	0	0.008	0.002	27.020	0.016	0.016	0.000	0.000	0.000	0.000
197	A	199	VAL	0	0.043	0.025	30.008	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.020	-0.008	32.450	0.014	0.014	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.033	0.016	35.013	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	THR	0	0.013	0.006	33.773	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.923	0.982	31.002	0.161	0.161	0.000	0.000	0.000	0.000
202	A	204	ILE	0	-0.004	-0.006	27.224	0.007	0.007	0.000	0.000	0.000	0.000
203	A	205	GLY	0	-0.004	0.013	25.968	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.021	-0.003	21.573	0.012	0.012	0.000	0.000	0.000	0.000
205	A	207	MET	0	-0.039	-0.019	20.505	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.769	-0.876	15.813	-0.569	-0.569	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.810	-0.869	16.410	-0.363	-0.363	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.022	-0.022	13.249	0.025	0.025	0.000	0.000	0.000	0.000
209	A	211	ILE	0	0.000	-0.005	12.471	-0.056	-0.056	0.000	0.000	0.000	0.000
210	A	212	ALA	0	0.016	0.020	10.201	0.041	0.041	0.000	0.000	0.000	0.000
211	A	213	HIS	0	-0.010	-0.008	12.230	0.065	0.065	0.000	0.000	0.000	0.000
212	A	214	LEU	0	0.055	0.013	14.615	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	215	TYR	0	0.014	0.049	16.964	0.035	0.035	0.000	0.000	0.000	0.000
214	A	216	PRO	0	-0.028	-0.041	19.955	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	217	PHE	0	-0.014	-0.023	21.816	0.013	0.013	0.000	0.000	0.000	0.000
216	A	218	ASN	0	-0.003	0.009	17.887	-0.004	-0.004	0.000	0.000	0.000	0.000

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