FMO DATABASE

FMODB ID: QY6MY

Calculation Name: 4ZF4-A-Xray372

Preferred Name:

Target Type:

Ligand Name: [(4z)-2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-(3-chloro-4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid

ligand 3-letter code: 4NT

PDB ID: 4ZF4

Chain ID: A

ChEMBL ID:

UniProt ID: P42212

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:

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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2918177.363215
FMO2-HF: Nuclear repulsion	2828803.252748
FMO2-HF: Total energy	-89374.110468
FMO2-MP2: Total energy	-89637.306813

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:GLY)

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

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.
-4.46	-0.47	2.971	-2.858	-4.101	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / 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	LEU	0	0.026	0.021	3.808	0.657	1.542	-0.004	-0.371	-0.509	0.001
4	A	4	PRO	0	-0.014	-0.004	6.330	0.096	0.096	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.015	0.011	8.645	0.111	0.111	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.033	0.020	10.483	-0.198	-0.198	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.019	0.000	6.993	0.255	0.255	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.060	0.025	12.438	0.056	0.056	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.072	-0.035	14.363	0.065	0.065	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.014	-0.001	10.595	0.055	0.055	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.025	0.030	14.936	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.045	-0.044	17.183	0.017	0.017	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.035	-0.006	16.338	0.036	0.036	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.006	0.007	12.311	0.020	0.020	0.000	0.000	0.000	0.000
15	A	15	4NT	1	0.004	0.148	16.503	0.215	0.215	0.000	0.000	0.000	0.000
16	A	18	VAL	-1	-0.063	-0.146	20.744	-0.137	-0.137	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.004	-0.050	23.292	0.007	0.007	0.000	0.000	0.000	0.000
18	A	20	CYS	0	0.007	0.010	26.524	0.005	0.005	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.011	-0.008	24.120	0.004	0.004	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.029	-0.016	27.847	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.971	0.987	29.884	0.091	0.091	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.004	-0.038	32.463	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.028	-0.021	36.023	0.001	0.001	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.804	-0.907	39.182	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	27	HIS	0	-0.080	-0.041	41.988	0.002	0.002	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.061	-0.034	37.847	0.001	0.001	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.943	0.979	38.143	0.056	0.056	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.925	0.966	39.416	0.034	0.034	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.015	-0.002	38.893	0.002	0.002	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.763	-0.882	33.433	-0.069	-0.069	0.000	0.000	0.000	0.000
31	A	33	PHE	0	0.025	0.010	30.940	0.002	0.002	0.000	0.000	0.000	0.000
32	A	34	PHE	0	-0.022	-0.001	28.768	0.002	0.002	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.854	0.925	31.216	0.079	0.079	0.000	0.000	0.000	0.000
34	A	36	SER	0	-0.052	-0.020	32.709	0.004	0.004	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.007	0.013	31.648	0.003	0.003	0.000	0.000	0.000	0.000
36	A	38	MET	0	-0.093	0.014	27.445	0.004	0.004	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.038	0.000	30.979	0.002	0.002	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.915	-0.979	29.838	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.052	0.007	28.451	0.002	0.002	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.016	-0.018	25.706	0.005	0.005	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.022	-0.004	25.482	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	44	GLN	0	0.022	0.010	22.638	0.002	0.002	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.923	-0.969	23.740	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.820	0.879	21.636	0.095	0.095	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.071	-0.033	23.625	0.016	0.016	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.009	0.007	19.756	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.023	-0.025	22.539	0.010	0.010	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.020	-0.007	18.540	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.911	0.953	23.559	0.058	0.058	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.895	-0.946	25.502	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.799	-0.900	20.727	-0.059	-0.059	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.064	0.052	21.011	0.008	0.008	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.894	0.940	21.434	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	56	TYR	0	0.048	0.008	15.051	0.036	0.036	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.887	0.947	19.762	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.022	-0.012	18.089	0.011	0.011	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.974	0.980	20.100	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.025	0.025	20.309	0.010	0.010	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.022	-0.014	21.338	0.006	0.006	0.000	0.000	0.000	0.000
60	A	62	VAL	0	0.022	0.018	22.131	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.960	0.978	24.090	0.024	0.024	0.000	0.000	0.000	0.000
62	A	64	PHE	0	0.037	0.026	24.840	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.914	-0.936	22.402	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	66	GLY	0	-0.021	-0.014	25.793	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.886	-0.949	26.367	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.022	-0.004	21.363	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.042	-0.010	23.011	0.011	0.011	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.000	-0.015	19.297	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	71	ASN	0	0.019	-0.002	18.513	0.032	0.032	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.802	0.890	17.198	0.007	0.007	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.026	-0.027	15.584	0.008	0.008	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.882	-0.930	15.664	0.173	0.173	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.069	-0.049	14.068	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.910	0.953	15.673	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.006	-0.004	16.868	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.044	-0.022	17.835	0.031	0.031	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.943	-0.991	20.270	0.001	0.001	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.013	0.008	17.701	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.922	0.970	19.736	0.044	0.044	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.858	-0.952	14.784	0.083	0.083	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.940	-0.958	16.431	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.022	0.005	18.977	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	85	ASN	0	0.016	-0.026	18.103	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.019	-0.001	15.031	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.009	0.002	12.834	-0.060	-0.060	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.002	0.014	13.330	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	89	HIS	0	-0.153	-0.075	9.496	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.973	1.016	14.477	0.103	0.103	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.064	-0.026	16.890	0.025	0.025	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.879	-0.948	17.306	-0.241	-0.241	0.000	0.000	0.000	0.000
91	A	93	TYR	0	-0.062	-0.052	13.459	-0.065	-0.065	0.000	0.000	0.000	0.000
92	A	94	ASN	0	-0.042	-0.018	17.939	0.007	0.007	0.000	0.000	0.000	0.000
93	A	95	PHE	0	0.032	-0.009	19.708	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.066	-0.023	22.099	0.009	0.009	0.000	0.000	0.000	0.000
95	A	97	SER	0	0.016	0.016	25.572	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.758	-0.804	25.450	-0.137	-0.137	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.001	0.000	28.761	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.036	-0.020	27.486	0.003	0.003	0.000	0.000	0.000	0.000
99	A	101	TYR	0	0.018	0.007	30.581	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	ILE	0	0.005	0.007	31.380	0.002	0.002	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.040	-0.023	34.431	0.004	0.004	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.063	0.030	36.045	0.000	0.000	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.794	-0.908	35.976	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	106	LYS	1	1.009	0.984	38.170	0.024	0.024	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.007	0.001	40.041	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.821	0.925	32.969	0.013	0.013	0.000	0.000	0.000	0.000
107	A	109	ASN	0	0.024	0.024	36.390	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.082	0.026	34.528	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.066	-0.008	30.691	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.808	0.888	32.072	0.025	0.025	0.000	0.000	0.000	0.000
111	A	113	ALA	0	-0.004	0.002	29.396	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	114	ASN	0	0.006	-0.004	30.175	0.004	0.004	0.000	0.000	0.000	0.000
113	A	115	PHE	0	0.003	-0.004	24.703	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.028	-0.020	27.744	0.002	0.002	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.011	0.029	22.225	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.941	0.965	25.520	0.125	0.125	0.000	0.000	0.000	0.000
117	A	119	HIS	0	0.038	0.018	19.640	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	120	ASN	0	0.012	0.003	22.815	0.034	0.034	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.011	0.019	21.677	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.897	-0.950	19.158	-0.207	-0.207	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.901	-0.917	22.583	-0.103	-0.103	0.000	0.000	0.000	0.000
122	A	124	GLY	0	-0.015	-0.007	25.630	0.013	0.013	0.000	0.000	0.000	0.000
123	A	125	SER	0	-0.107	-0.067	26.201	0.007	0.007	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.014	-0.026	25.994	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	127	GLN	0	-0.002	-0.004	21.332	0.010	0.010	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.042	-0.026	24.136	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.045	0.013	22.171	0.003	0.003	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.907	-0.944	24.178	-0.065	-0.065	0.000	0.000	0.000	0.000
129	A	131	HIS	0	0.012	0.022	22.486	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	132	TYR	0	0.004	-0.001	26.407	0.004	0.004	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.011	-0.039	26.648	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	134	GLN	0	-0.060	-0.012	27.924	0.003	0.003	0.000	0.000	0.000	0.000
133	A	135	ASN	0	0.024	0.011	26.955	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	THR	0	0.003	-0.008	29.905	0.003	0.003	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.029	0.016	30.684	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.088	-0.030	27.477	0.005	0.005	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.031	0.023	32.063	0.004	0.004	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.961	-0.984	35.121	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	141	GLY	0	-0.040	0.000	38.223	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.047	-0.031	39.309	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	143	VAL	0	0.033	0.023	35.749	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.074	-0.035	37.863	0.002	0.002	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.042	-0.028	37.802	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	146	PRO	0	-0.062	-0.009	36.320	0.001	0.001	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.879	-0.951	39.612	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	148	ASN	0	-0.047	-0.043	39.146	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	149	HIS	0	-0.010	0.027	35.621	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	150	TYR	0	-0.009	-0.006	33.986	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.015	0.006	29.168	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	SER	0	0.001	-0.006	31.027	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.015	-0.024	26.052	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	GLN	0	-0.013	-0.018	27.110	0.009	0.009	0.000	0.000	0.000	0.000
153	A	155	THR	0	0.038	0.005	20.667	0.005	0.005	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.008	0.004	21.412	0.003	0.003	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.003	0.002	16.180	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.022	-0.024	17.033	0.018	0.018	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.888	0.946	10.866	0.850	0.850	0.000	0.000	0.000	0.000
158	A	160	ASP	-1	-0.747	-0.885	13.707	-0.382	-0.382	0.000	0.000	0.000	0.000
159	A	161	PRO	0	-0.039	-0.016	14.231	-0.058	-0.058	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.042	-0.023	15.401	0.021	0.021	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.776	-0.846	9.366	-0.873	-0.873	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.952	0.959	8.599	0.248	0.248	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.838	0.919	5.307	0.965	0.965	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.772	-0.883	4.552	-2.432	-2.249	-0.001	-0.029	-0.152	0.000
165	A	167	HIS	0	0.012	0.001	6.038	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	MET	0	-0.022	0.011	8.702	0.105	0.105	0.000	0.000	0.000	0.000
167	A	169	VAL	0	0.014	0.019	12.153	0.033	0.033	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.006	0.005	15.396	0.010	0.010	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.007	-0.002	17.899	0.022	0.022	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.823	-0.910	21.432	-0.204	-0.204	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.011	0.005	23.744	0.007	0.007	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.029	0.014	26.302	0.001	0.001	0.000	0.000	0.000	0.000
173	A	175	THR	0	-0.041	-0.010	29.125	0.006	0.006	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.018	0.004	32.847	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	ALA	0	-0.003	-0.024	34.813	0.002	0.002	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.027	0.002	37.803	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.005	0.017	40.309	0.003	0.003	0.000	0.000	0.000	0.000
178	A	194	ALA	0	0.029	0.018	40.732	0.001	0.001	0.000	0.000	0.000	0.000
179	A	195	SER	0	-0.058	-0.043	37.920	0.002	0.002	0.000	0.000	0.000	0.000
180	A	196	GLN	0	0.047	0.010	39.329	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	197	GLY	0	0.060	0.043	35.240	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	198	GLU	-1	-0.876	-0.953	34.435	-0.055	-0.055	0.000	0.000	0.000	0.000
183	A	199	GLU	-1	-0.885	-0.958	35.298	-0.051	-0.051	0.000	0.000	0.000	0.000
184	A	200	LEU	0	-0.086	-0.036	32.046	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	201	PHE	0	-0.023	-0.028	27.824	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	202	THR	0	-0.033	-0.002	32.290	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	203	GLY	0	-0.005	0.006	32.912	0.000	0.000	0.000	0.000	0.000	0.000
188	A	204	VAL	0	-0.025	-0.007	27.087	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	205	VAL	0	-0.021	-0.011	25.643	0.006	0.006	0.000	0.000	0.000	0.000
190	A	206	PRO	0	0.044	0.035	22.983	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	207	ILE	0	-0.013	-0.014	19.132	0.011	0.011	0.000	0.000	0.000	0.000
192	A	208	LEU	0	-0.038	-0.010	15.273	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	209	VAL	0	-0.052	-0.026	14.379	0.020	0.020	0.000	0.000	0.000	0.000
194	A	210	GLU	-1	-0.849	-0.927	12.949	-0.078	-0.078	0.000	0.000	0.000	0.000
195	A	211	LEU	0	-0.025	-0.011	11.079	0.016	0.016	0.000	0.000	0.000	0.000
196	A	212	ASP	-1	-0.813	-0.894	10.822	0.289	0.289	0.000	0.000	0.000	0.000
197	A	213	GLY	0	-0.009	-0.026	10.849	-0.082	-0.082	0.000	0.000	0.000	0.000
198	A	214	ASP	-1	-0.877	-0.917	11.511	0.464	0.464	0.000	0.000	0.000	0.000
199	A	215	VAL	0	0.025	0.011	12.645	-0.077	-0.077	0.000	0.000	0.000	0.000
200	A	216	ASN	0	-0.019	-0.019	13.528	0.013	0.013	0.000	0.000	0.000	0.000
201	A	217	GLY	0	0.001	0.015	14.475	0.009	0.009	0.000	0.000	0.000	0.000
202	A	218	HIS	0	-0.053	-0.027	9.375	0.195	0.195	0.000	0.000	0.000	0.000
203	A	219	LYS	1	0.838	0.892	9.837	-0.589	-0.589	0.000	0.000	0.000	0.000
204	A	220	PHE	0	-0.024	-0.021	6.327	0.381	0.381	0.000	0.000	0.000	0.000
205	A	221	SER	0	0.036	0.033	6.106	-0.133	-0.133	0.000	0.000	0.000	0.000
206	A	222	VAL	0	-0.063	-0.033	6.201	-0.368	-0.368	0.000	0.000	0.000	0.000
207	A	223	ARG	1	0.888	0.963	8.498	0.358	0.358	0.000	0.000	0.000	0.000
208	A	224	GLY	0	-0.020	-0.021	10.589	-0.162	-0.162	0.000	0.000	0.000	0.000
209	A	225	GLU	-1	-0.860	-0.924	13.320	-0.193	-0.193	0.000	0.000	0.000	0.000
210	A	226	GLY	0	0.010	-0.019	16.231	-0.041	-0.041	0.000	0.000	0.000	0.000
211	A	227	GLU	-1	-0.948	-0.971	19.359	-0.133	-0.133	0.000	0.000	0.000	0.000
212	A	228	GLY	0	0.010	-0.008	22.845	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	229	ASP	-1	-0.840	-0.926	25.330	-0.094	-0.094	0.000	0.000	0.000	0.000
214	A	230	ALA	0	0.032	0.007	28.889	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	231	THR	0	-0.021	0.008	30.653	0.006	0.006	0.000	0.000	0.000	0.000
216	A	232	ILE	0	-0.075	-0.050	29.986	0.003	0.003	0.000	0.000	0.000	0.000
217	A	233	GLY	0	-0.051	-0.009	29.880	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	234	LYS	1	0.921	0.972	25.705	0.149	0.149	0.000	0.000	0.000	0.000
219	A	235	LEU	0	0.026	0.020	21.434	0.002	0.002	0.000	0.000	0.000	0.000
220	A	236	THR	0	-0.045	-0.041	21.033	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	237	LEU	0	0.018	0.037	16.424	0.009	0.009	0.000	0.000	0.000	0.000
222	A	238	LYS	1	0.814	0.898	11.583	0.575	0.575	0.000	0.000	0.000	0.000
223	A	239	PHE	0	0.018	0.004	10.720	0.032	0.032	0.000	0.000	0.000	0.000
224	A	240	ILE	0	-0.041	-0.031	6.191	-0.152	-0.152	0.000	0.000	0.000	0.000
225	A	241	SER	0	0.005	-0.023	2.374	-0.009	1.690	0.445	-1.035	-1.108	-0.008
226	A	242	THR	0	-0.067	-0.041	3.757	-1.420	-1.097	0.003	-0.170	-0.156	-0.001
227	A	243	THR	0	0.007	0.016	2.587	-2.516	-1.616	2.528	-1.253	-2.176	0.005

Top

Graph

Overview

Highlights

Manual

Support

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