FMO DATABASE

FMODB ID: GY581

Calculation Name: 1ZE2-B-Xray372

Preferred Name:

Target Type:

Ligand Name: (5s,6r)-5-fluoro-6-hydroxy-pseudouridine-5'-monophosphate

ligand 3-letter code: FHU

PDB ID: 1ZE2

Chain ID: B

ChEMBL ID:

UniProt ID: Q9WZW0

Base Structure: X-ray

Registration Date: 2023-09-27

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	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	218
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2560385.448942
FMO2-HF: Nuclear repulsion	2473796.109785
FMO2-HF: Total energy	-86589.339157
FMO2-MP2: Total energy	-86845.483098

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-1.346	3.537	6.451	-3.3	-8.034	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / 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	B	3	HIS	0	0.059	0.009	2.639	-4.409	-2.264	3.732	-1.872	-4.006	-0.002
4	B	4	GLY	0	0.039	0.017	5.109	0.146	0.189	-0.001	-0.002	-0.040	0.000
5	B	5	ILE	0	-0.019	-0.014	8.753	-0.067	-0.067	0.000	0.000	0.000	0.000
6	B	6	LEU	0	0.010	0.018	10.676	0.021	0.021	0.000	0.000	0.000	0.000
7	B	7	VAL	0	0.006	0.000	12.731	-0.030	-0.030	0.000	0.000	0.000	0.000
8	B	8	ALA	0	0.024	0.013	15.606	0.013	0.013	0.000	0.000	0.000	0.000
9	B	9	TYR	0	0.027	-0.042	17.302	0.003	0.003	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.728	0.871	19.983	0.052	0.052	0.000	0.000	0.000	0.000
11	B	11	PRO	0	0.056	0.021	21.926	0.007	0.007	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.795	0.840	25.058	0.014	0.014	0.000	0.000	0.000	0.000
13	B	13	GLY	0	0.023	0.009	28.101	0.001	0.001	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.028	0.028	22.566	-0.005	-0.005	0.000	0.000	0.000	0.000
15	B	15	THR	0	-0.037	-0.074	22.412	0.011	0.011	0.000	0.000	0.000	0.000
16	B	16	SER	0	0.045	-0.009	20.530	-0.002	-0.002	0.000	0.000	0.000	0.000
17	B	17	HIS	0	-0.038	-0.020	16.482	-0.024	-0.024	0.000	0.000	0.000	0.000
18	B	18	ASP	-1	-0.768	-0.833	17.329	-0.184	-0.184	0.000	0.000	0.000	0.000
19	B	19	VAL	0	0.043	0.029	16.135	-0.023	-0.023	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.017	-0.001	12.738	-0.026	-0.026	0.000	0.000	0.000	0.000
21	B	21	ASP	-1	-0.794	-0.900	12.922	-0.472	-0.472	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.748	-0.851	13.854	-0.284	-0.284	0.000	0.000	0.000	0.000
23	B	23	VAL	0	0.032	0.015	9.636	-0.033	-0.033	0.000	0.000	0.000	0.000
24	B	24	ARG	1	0.732	0.861	8.970	0.385	0.385	0.000	0.000	0.000	0.000
25	B	25	LYS	1	0.832	0.910	9.598	0.092	0.092	0.000	0.000	0.000	0.000
26	B	26	LYS	1	0.798	0.905	10.808	0.061	0.061	0.000	0.000	0.000	0.000
27	B	27	LEU	0	0.020	0.007	5.667	0.023	0.023	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.927	0.985	6.030	-0.091	-0.091	0.000	0.000	0.000	0.000
29	B	29	THR	0	0.018	0.003	3.457	-1.594	-1.158	0.015	-0.085	-0.366	0.000
30	B	30	ARG	1	0.882	0.917	5.709	1.002	1.002	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.931	0.979	4.973	0.424	0.424	0.000	0.000	0.000	0.000
32	B	32	VAL	0	0.050	0.025	6.929	0.002	0.002	0.000	0.000	0.000	0.000
33	B	33	GLY	0	0.010	0.010	9.577	0.036	0.036	0.000	0.000	0.000	0.000
34	B	34	HIS	0	0.012	0.008	13.275	0.023	0.023	0.000	0.000	0.000	0.000
35	B	35	GLY	0	0.016	0.010	16.362	0.012	0.012	0.000	0.000	0.000	0.000
36	B	36	GLY	0	-0.010	-0.021	18.226	0.014	0.014	0.000	0.000	0.000	0.000
37	B	37	THR	0	-0.016	0.010	21.757	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	38	LEU	0	-0.005	0.001	23.245	0.011	0.011	0.000	0.000	0.000	0.000
39	B	39	ASP	-1	-0.799	-0.863	25.067	-0.056	-0.056	0.000	0.000	0.000	0.000
40	B	40	PRO	0	0.004	-0.010	26.598	0.002	0.002	0.000	0.000	0.000	0.000
41	B	41	PHE	0	0.055	0.026	27.654	0.001	0.001	0.000	0.000	0.000	0.000
42	B	42	ALA	0	-0.031	0.001	28.867	0.006	0.006	0.000	0.000	0.000	0.000
43	B	43	CYM	-1	-0.758	-0.750	26.317	-0.027	-0.027	0.000	0.000	0.000	0.000
44	B	44	GLY	0	0.047	0.019	25.164	0.005	0.005	0.000	0.000	0.000	0.000
45	B	45	VAL	0	0.016	0.015	20.773	-0.010	-0.010	0.000	0.000	0.000	0.000
46	B	46	LEU	0	-0.065	-0.031	18.203	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	47	ILE	0	0.013	0.018	15.695	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	48	ILE	0	0.026	0.016	11.402	-0.024	-0.024	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.022	0.021	11.076	0.042	0.042	0.000	0.000	0.000	0.000
50	B	50	VAL	0	0.021	-0.003	5.154	-0.094	-0.094	0.000	0.000	0.000	0.000
51	B	51	ASN	0	0.054	0.003	2.411	-1.831	-0.349	2.685	-1.099	-3.067	-0.011
52	B	52	GLN	0	-0.040	-0.037	5.550	-0.581	-0.581	0.000	0.000	0.000	0.000
53	B	53	GLY	0	0.053	0.043	7.244	-0.146	-0.146	0.000	0.000	0.000	0.000
54	B	54	THR	0	-0.053	-0.034	9.037	-0.070	-0.070	0.000	0.000	0.000	0.000
55	B	55	ARG	1	0.865	0.925	10.685	-0.393	-0.393	0.000	0.000	0.000	0.000
56	B	56	ILE	0	0.026	0.021	12.416	-0.020	-0.020	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.008	0.012	13.824	-0.018	-0.018	0.000	0.000	0.000	0.000
58	B	58	GLU	-1	-0.881	-0.920	15.990	0.055	0.055	0.000	0.000	0.000	0.000
59	B	59	PHE	0	0.092	0.037	17.494	-0.009	-0.009	0.000	0.000	0.000	0.000
60	B	60	TYR	0	0.071	0.025	15.326	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.791	0.890	19.710	0.017	0.017	0.000	0.000	0.000	0.000
62	B	62	ASP	-1	-0.845	-0.935	23.565	0.026	0.026	0.000	0.000	0.000	0.000
63	B	63	LEU	0	-0.032	0.004	21.457	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	64	LYS	1	0.902	0.956	25.804	-0.030	-0.030	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.738	0.872	24.149	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	66	VAL	0	0.037	0.027	28.250	0.000	0.000	0.000	0.000	0.000	0.000
67	B	67	TYR	0	0.032	0.016	28.700	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	108	GLY	0	0.061	0.035	41.048	0.000	0.000	0.000	0.000	0.000	0.000
69	B	109	GLU	-1	-0.833	-0.942	40.622	0.008	0.008	0.000	0.000	0.000	0.000
70	B	110	TYR	0	-0.006	-0.002	38.803	0.000	0.000	0.000	0.000	0.000	0.000
71	B	111	ASP	-1	-0.791	-0.890	40.754	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	112	GLN	0	-0.008	0.003	37.417	0.000	0.000	0.000	0.000	0.000	0.000
73	B	113	VAL	0	0.026	0.011	39.000	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	114	PRO	0	-0.062	-0.031	34.909	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	115	PRO	0	0.048	0.039	34.846	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	116	ALA	0	0.073	0.049	35.663	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	117	TYR	0	-0.024	-0.014	33.455	-0.004	-0.004	0.000	0.000	0.000	0.000
78	B	118	SER	0	0.041	-0.010	31.202	0.001	0.001	0.000	0.000	0.000	0.000
79	B	119	ALA	0	-0.039	-0.024	26.453	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	120	LYS	1	0.929	0.964	28.275	0.028	0.028	0.000	0.000	0.000	0.000
81	B	121	LYS	1	0.930	0.969	27.066	0.056	0.056	0.000	0.000	0.000	0.000
82	B	122	TYR	0	0.023	0.008	32.224	0.003	0.003	0.000	0.000	0.000	0.000
83	B	123	LYS	1	0.961	0.976	35.620	0.037	0.037	0.000	0.000	0.000	0.000
84	B	124	GLY	0	0.049	0.040	32.497	0.001	0.001	0.000	0.000	0.000	0.000
85	B	125	GLU	-1	-0.811	-0.917	30.913	-0.053	-0.053	0.000	0.000	0.000	0.000
86	B	126	ARG	1	0.859	0.923	23.831	0.081	0.081	0.000	0.000	0.000	0.000
87	B	127	LEU	0	0.056	0.037	30.951	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	128	TYR	0	0.036	0.015	25.882	0.001	0.001	0.000	0.000	0.000	0.000
89	B	129	LYS	1	0.847	0.925	30.600	0.067	0.067	0.000	0.000	0.000	0.000
90	B	130	LEU	0	0.020	0.009	32.853	0.001	0.001	0.000	0.000	0.000	0.000
91	B	131	ALA	0	0.053	0.032	36.018	0.001	0.001	0.000	0.000	0.000	0.000
92	B	132	ARG	1	0.878	0.935	31.129	0.070	0.070	0.000	0.000	0.000	0.000
93	B	133	GLU	-1	-0.851	-0.892	35.485	-0.059	-0.059	0.000	0.000	0.000	0.000
94	B	134	GLY	0	0.077	0.037	38.543	0.002	0.002	0.000	0.000	0.000	0.000
95	B	135	LYS	1	0.853	0.926	39.258	0.050	0.050	0.000	0.000	0.000	0.000
96	B	136	ILE	0	0.007	-0.016	39.492	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	137	ILE	0	0.012	0.023	38.831	0.002	0.002	0.000	0.000	0.000	0.000
98	B	138	ASN	0	-0.060	-0.044	38.780	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	139	LEU	0	-0.019	-0.015	35.317	0.000	0.000	0.000	0.000	0.000	0.000
100	B	140	PRO	0	0.069	0.027	39.339	0.001	0.001	0.000	0.000	0.000	0.000
101	B	141	PRO	0	-0.001	0.010	38.875	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	142	LYS	1	0.851	0.929	32.443	0.003	0.003	0.000	0.000	0.000	0.000
103	B	143	ARG	1	0.897	0.921	37.640	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	144	VAL	0	-0.093	-0.025	34.999	0.001	0.001	0.000	0.000	0.000	0.000
105	B	145	LYS	1	0.888	0.949	35.658	-0.010	-0.010	0.000	0.000	0.000	0.000
106	B	146	ILE	0	-0.009	-0.008	36.065	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	147	PHE	0	-0.013	-0.027	33.052	0.001	0.001	0.000	0.000	0.000	0.000
108	B	148	LYS	1	0.921	0.954	35.381	-0.021	-0.021	0.000	0.000	0.000	0.000
109	B	149	ILE	0	0.061	0.041	37.970	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	162	ARG	1	0.902	0.948	31.880	-0.010	-0.010	0.000	0.000	0.000	0.000
111	B	163	VAL	0	-0.016	-0.016	34.375	0.000	0.000	0.000	0.000	0.000	0.000
112	B	164	GLU	-1	-0.795	-0.877	32.191	0.023	0.023	0.000	0.000	0.000	0.000
113	B	165	VAL	0	-0.020	-0.013	31.357	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	166	SER	0	0.009	0.008	31.261	0.002	0.002	0.000	0.000	0.000	0.000
115	B	167	PRO	0	0.049	0.036	27.689	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	168	GLY	0	-0.043	-0.036	29.113	0.000	0.000	0.000	0.000	0.000	0.000
117	B	169	THR	0	0.012	-0.003	30.565	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	170	TYR	0	-0.020	-0.005	29.765	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	171	ILE	0	0.062	0.032	32.191	0.001	0.001	0.000	0.000	0.000	0.000
120	B	172	ARG	1	0.781	0.876	31.122	0.040	0.040	0.000	0.000	0.000	0.000
121	B	192	VAL	0	0.004	-0.014	28.548	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	193	ARG	1	0.741	0.864	22.621	0.036	0.036	0.000	0.000	0.000	0.000
123	B	194	GLU	-1	-0.793	-0.903	26.163	0.013	0.013	0.000	0.000	0.000	0.000
124	B	195	SER	0	0.003	0.003	24.998	0.004	0.004	0.000	0.000	0.000	0.000
125	B	196	VAL	0	-0.050	-0.034	21.971	-0.008	-0.008	0.000	0.000	0.000	0.000
126	B	197	GLY	0	0.009	0.008	22.658	0.005	0.005	0.000	0.000	0.000	0.000
127	B	198	PRO	0	-0.009	-0.002	22.337	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	199	HIS	1	0.736	0.851	19.153	-0.070	-0.070	0.000	0.000	0.000	0.000
129	B	200	THR	0	0.030	-0.027	22.153	-0.012	-0.012	0.000	0.000	0.000	0.000
130	B	201	ILE	0	0.039	-0.002	22.670	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	202	GLU	-1	-0.895	-0.923	23.020	0.052	0.052	0.000	0.000	0.000	0.000
132	B	203	GLU	-1	-0.800	-0.847	19.820	0.079	0.079	0.000	0.000	0.000	0.000
133	B	204	SER	0	-0.091	-0.054	18.390	0.007	0.007	0.000	0.000	0.000	0.000
134	B	205	LEU	0	0.083	0.039	13.704	0.014	0.014	0.000	0.000	0.000	0.000
135	B	206	ASN	0	0.000	-0.019	17.635	-0.043	-0.043	0.000	0.000	0.000	0.000
136	B	207	VAL	0	0.004	-0.009	14.023	0.000	0.000	0.000	0.000	0.000	0.000
137	B	208	PHE	0	-0.036	-0.036	15.705	-0.021	-0.021	0.000	0.000	0.000	0.000
138	B	209	GLU	-1	-0.869	-0.912	18.387	-0.012	-0.012	0.000	0.000	0.000	0.000
139	B	210	ALA	0	0.001	0.025	14.741	0.007	0.007	0.000	0.000	0.000	0.000
140	B	211	ALA	0	0.037	0.016	13.848	-0.055	-0.055	0.000	0.000	0.000	0.000
141	B	212	PRO	0	-0.041	-0.041	8.950	0.005	0.005	0.000	0.000	0.000	0.000
142	B	213	GLU	-1	-0.839	-0.930	8.814	0.484	0.484	0.000	0.000	0.000	0.000
143	B	214	GLU	-1	-0.824	-0.907	9.959	0.241	0.241	0.000	0.000	0.000	0.000
144	B	215	ILE	0	-0.034	-0.034	9.106	-0.039	-0.039	0.000	0.000	0.000	0.000
145	B	216	GLU	-1	-0.890	-0.942	3.572	5.626	6.197	0.021	-0.232	-0.360	-0.001
146	B	217	ASN	0	-0.065	-0.028	7.832	-0.032	-0.032	0.000	0.000	0.000	0.000
147	B	218	ARG	1	0.879	0.952	11.163	-0.202	-0.202	0.000	0.000	0.000	0.000
148	B	219	ILE	0	-0.091	-0.035	6.872	-0.122	-0.122	0.000	0.000	0.000	0.000
149	B	220	ILE	0	0.031	0.016	10.607	0.067	0.067	0.000	0.000	0.000	0.000
150	B	221	PRO	0	0.041	0.010	9.359	-0.060	-0.060	0.000	0.000	0.000	0.000
151	B	222	LEU	0	0.054	0.014	9.306	0.006	0.006	0.000	0.000	0.000	0.000
152	B	223	GLU	-1	-0.828	-0.910	11.054	0.264	0.264	0.000	0.000	0.000	0.000
153	B	224	LYS	1	0.909	0.951	13.654	-0.187	-0.187	0.000	0.000	0.000	0.000
154	B	225	CYS	0	-0.111	-0.037	12.496	-0.025	-0.025	0.000	0.000	0.000	0.000
155	B	226	LEU	0	-0.042	-0.021	15.287	0.007	0.007	0.000	0.000	0.000	0.000
156	B	227	GLU	-1	-0.739	-0.866	18.658	0.087	0.087	0.000	0.000	0.000	0.000
157	B	228	TRP	0	-0.040	-0.012	19.776	0.000	0.000	0.000	0.000	0.000	0.000
158	B	229	LEU	0	0.006	-0.005	20.710	0.005	0.005	0.000	0.000	0.000	0.000
159	B	230	PRO	0	0.049	0.045	23.440	0.008	0.008	0.000	0.000	0.000	0.000
160	B	231	ARG	1	0.745	0.832	22.126	-0.106	-0.106	0.000	0.000	0.000	0.000
161	B	232	VAL	0	0.013	0.020	23.290	0.003	0.003	0.000	0.000	0.000	0.000
162	B	233	VAL	0	0.002	0.013	23.034	0.012	0.012	0.000	0.000	0.000	0.000
163	B	234	VAL	0	-0.030	-0.014	22.812	-0.010	-0.010	0.000	0.000	0.000	0.000
164	B	235	HIS	0	0.064	0.015	24.570	0.012	0.012	0.000	0.000	0.000	0.000
165	B	236	GLN	0	-0.034	-0.029	19.902	0.015	0.015	0.000	0.000	0.000	0.000
166	B	237	GLU	-1	-0.909	-0.944	23.256	0.105	0.105	0.000	0.000	0.000	0.000
167	B	238	SER	0	-0.003	-0.012	24.630	0.001	0.001	0.000	0.000	0.000	0.000
168	B	239	THR	0	-0.025	-0.037	18.398	0.010	0.010	0.000	0.000	0.000	0.000
169	B	240	LYS	1	0.904	0.948	19.527	-0.146	-0.146	0.000	0.000	0.000	0.000
170	B	241	MET	0	0.012	0.021	21.118	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	242	ILE	0	0.066	0.024	19.631	0.005	0.005	0.000	0.000	0.000	0.000
172	B	243	LEU	0	-0.085	-0.036	15.291	0.018	0.018	0.000	0.000	0.000	0.000
173	B	244	ASN	0	-0.063	-0.041	17.279	0.027	0.027	0.000	0.000	0.000	0.000
174	B	245	GLY	0	0.008	0.019	19.867	-0.016	-0.016	0.000	0.000	0.000	0.000
175	B	246	SER	0	0.010	0.005	22.398	0.003	0.003	0.000	0.000	0.000	0.000
176	B	247	GLN	0	-0.044	-0.028	24.148	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	248	ILE	0	0.019	0.002	22.479	0.004	0.004	0.000	0.000	0.000	0.000
178	B	249	HIS	0	0.045	-0.005	26.610	-0.006	-0.006	0.000	0.000	0.000	0.000
179	B	250	LEU	0	0.018	0.000	30.163	0.004	0.004	0.000	0.000	0.000	0.000
180	B	251	GLU	-1	-0.917	-0.957	32.566	0.067	0.067	0.000	0.000	0.000	0.000
181	B	252	MET	0	-0.039	0.019	25.516	0.001	0.001	0.000	0.000	0.000	0.000
182	B	253	LEU	0	-0.052	-0.012	27.258	0.007	0.007	0.000	0.000	0.000	0.000
183	B	254	LYS	1	0.907	0.946	28.034	-0.105	-0.105	0.000	0.000	0.000	0.000
184	B	255	GLU	-1	-0.836	-0.883	26.920	0.098	0.098	0.000	0.000	0.000	0.000
185	B	256	TRP	0	0.032	-0.006	28.226	0.004	0.004	0.000	0.000	0.000	0.000
186	B	257	ASP	-1	-0.840	-0.905	26.721	0.092	0.092	0.000	0.000	0.000	0.000
187	B	258	GLY	0	-0.011	-0.013	29.353	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	259	PHE	0	-0.026	0.005	27.785	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	260	LYS	1	0.975	0.993	30.916	-0.045	-0.045	0.000	0.000	0.000	0.000
190	B	261	LYS	1	0.856	0.915	31.556	-0.051	-0.051	0.000	0.000	0.000	0.000
191	B	262	GLY	0	-0.027	0.002	31.016	0.002	0.002	0.000	0.000	0.000	0.000
192	B	263	GLU	-1	-0.888	-0.958	27.309	0.061	0.061	0.000	0.000	0.000	0.000
193	B	264	VAL	0	-0.009	-0.001	21.471	0.003	0.003	0.000	0.000	0.000	0.000
194	B	265	VAL	0	0.016	0.003	23.546	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	266	ARG	1	0.799	0.890	18.522	-0.104	-0.104	0.000	0.000	0.000	0.000
196	B	267	VAL	0	0.011	0.010	19.708	-0.007	-0.007	0.000	0.000	0.000	0.000
197	B	268	PHE	0	0.029	-0.007	16.878	0.024	0.024	0.000	0.000	0.000	0.000
198	B	269	ASN	0	0.016	0.004	18.443	-0.007	-0.007	0.000	0.000	0.000	0.000
199	B	270	GLU	-1	-0.769	-0.892	21.102	0.114	0.114	0.000	0.000	0.000	0.000
200	B	271	GLU	-1	-0.904	-0.925	18.346	0.163	0.163	0.000	0.000	0.000	0.000
201	B	272	GLY	0	-0.007	0.010	19.064	0.005	0.005	0.000	0.000	0.000	0.000
202	B	273	ARG	1	0.869	0.936	12.746	-0.382	-0.382	0.000	0.000	0.000	0.000
203	B	274	LEU	0	-0.055	-0.031	13.853	-0.017	-0.017	0.000	0.000	0.000	0.000
204	B	275	LEU	0	-0.041	-0.014	14.090	0.052	0.052	0.000	0.000	0.000	0.000
205	B	276	ALA	0	-0.009	-0.026	15.835	0.037	0.037	0.000	0.000	0.000	0.000
206	B	277	LEU	0	-0.046	-0.003	16.910	-0.014	-0.014	0.000	0.000	0.000	0.000
207	B	278	ALA	0	0.017	0.006	19.367	0.001	0.001	0.000	0.000	0.000	0.000
208	B	279	GLU	-1	-0.829	-0.916	23.054	0.064	0.064	0.000	0.000	0.000	0.000
209	B	280	ALA	0	0.011	0.021	26.367	0.000	0.000	0.000	0.000	0.000	0.000
210	B	281	GLU	-1	-0.840	-0.927	29.583	0.046	0.046	0.000	0.000	0.000	0.000
211	B	282	ARG	1	0.911	0.954	32.066	-0.053	-0.053	0.000	0.000	0.000	0.000
212	B	283	ASN	0	-0.007	-0.004	33.148	0.001	0.001	0.000	0.000	0.000	0.000
213	B	303	ARG	1	0.894	0.955	21.256	-0.081	-0.081	0.000	0.000	0.000	0.000
214	B	304	LYS	1	0.722	0.828	15.433	-0.127	-0.127	0.000	0.000	0.000	0.000
215	B	305	VAL	0	0.075	0.050	14.859	-0.004	-0.004	0.000	0.000	0.000	0.000
216	B	306	PHE	0	-0.014	0.003	11.145	0.046	0.046	0.000	0.000	0.000	0.000
217	B	307	GLN	0	0.010	0.000	10.495	-0.062	-0.062	0.000	0.000	0.000	0.000
218	B	308	THR	0	0.004	0.027	5.727	0.554	0.760	-0.001	-0.010	-0.195	0.000

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