FMO DATABASE

FMODB ID: VKQV1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2558700.942631
FMO2-HF: Nuclear repulsion	2472115.767213
FMO2-HF: Total energy	-86585.175418
FMO2-MP2: Total energy	-86841.642676

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.
-5.774	-1.469	4.161	-2.397	-6.067	0.001

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 : 0.001 / 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	B	3	HIS	0	0.087	0.014	2.890	-4.298	-2.041	3.016	-1.710	-3.562	0.006
4	B	4	GLY	0	0.001	-0.011	4.695	0.077	0.123	-0.001	-0.007	-0.038	0.000
5	B	5	ILE	0	-0.028	-0.002	8.297	0.056	0.056	0.000	0.000	0.000	0.000
6	B	6	LEU	0	-0.001	0.020	11.117	-0.020	-0.020	0.000	0.000	0.000	0.000
7	B	7	VAL	0	-0.023	0.002	12.820	-0.006	-0.006	0.000	0.000	0.000	0.000
8	B	8	ALA	0	0.040	0.018	15.931	-0.003	-0.003	0.000	0.000	0.000	0.000
9	B	9	TYR	0	0.059	0.012	17.819	0.005	0.005	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.736	0.874	20.335	-0.008	-0.008	0.000	0.000	0.000	0.000
11	B	11	PRO	0	0.046	0.026	22.373	0.004	0.004	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.890	0.929	25.501	-0.006	-0.006	0.000	0.000	0.000	0.000
13	B	13	GLY	0	0.016	0.013	28.160	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.025	0.031	22.767	0.000	0.000	0.000	0.000	0.000	0.000
15	B	15	THR	0	0.008	-0.006	23.245	0.012	0.012	0.000	0.000	0.000	0.000
16	B	16	SER	0	0.025	-0.011	20.583	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	17	HIS	0	-0.070	-0.055	17.111	0.004	0.004	0.000	0.000	0.000	0.000
18	B	18	ASP	-1	-0.743	-0.868	18.149	-0.067	-0.067	0.000	0.000	0.000	0.000
19	B	19	VAL	0	0.022	0.014	16.157	-0.019	-0.019	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.031	-0.013	13.250	-0.020	-0.020	0.000	0.000	0.000	0.000
21	B	21	ASP	-1	-0.898	-0.972	13.264	-0.183	-0.183	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.838	-0.929	14.065	-0.200	-0.200	0.000	0.000	0.000	0.000
23	B	23	VAL	0	-0.017	-0.009	9.546	-0.029	-0.029	0.000	0.000	0.000	0.000
24	B	24	ARG	1	0.734	0.887	9.109	0.025	0.025	0.000	0.000	0.000	0.000
25	B	25	LYS	1	0.946	0.986	9.768	0.096	0.096	0.000	0.000	0.000	0.000
26	B	26	LYS	1	0.833	0.920	10.682	0.026	0.026	0.000	0.000	0.000	0.000
27	B	27	LEU	0	0.048	0.020	5.027	-0.044	-0.044	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.943	0.997	6.006	0.177	0.177	0.000	0.000	0.000	0.000
29	B	29	THR	0	-0.006	-0.005	3.706	-1.110	-0.801	0.001	-0.042	-0.267	0.000
30	B	30	ARG	1	0.963	0.981	6.128	0.595	0.595	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.927	0.979	5.773	-1.564	-1.564	0.000	0.000	0.000	0.000
32	B	32	VAL	0	0.062	0.040	7.751	0.073	0.073	0.000	0.000	0.000	0.000
33	B	33	GLY	0	0.008	0.014	10.375	-0.017	-0.017	0.000	0.000	0.000	0.000
34	B	34	HIS	0	0.040	0.017	13.507	0.013	0.013	0.000	0.000	0.000	0.000
35	B	35	GLY	0	0.007	-0.007	16.153	0.013	0.013	0.000	0.000	0.000	0.000
36	B	36	GLY	0	-0.041	-0.036	17.645	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	37	THR	0	-0.053	-0.018	21.150	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	38	LEU	0	-0.022	-0.009	23.004	0.003	0.003	0.000	0.000	0.000	0.000
39	B	39	ASP	-1	-0.846	-0.923	24.822	0.012	0.012	0.000	0.000	0.000	0.000
40	B	40	PRO	0	0.008	-0.006	26.684	0.000	0.000	0.000	0.000	0.000	0.000
41	B	41	PHE	0	0.020	0.009	27.713	0.000	0.000	0.000	0.000	0.000	0.000
42	B	42	ALA	0	-0.047	-0.018	28.657	0.001	0.001	0.000	0.000	0.000	0.000
43	B	43	CYM	-1	-0.785	-0.859	26.403	0.011	0.011	0.000	0.000	0.000	0.000
44	B	44	GLY	0	-0.013	-0.028	25.164	0.004	0.004	0.000	0.000	0.000	0.000
45	B	45	VAL	0	0.026	0.037	20.313	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	46	LEU	0	-0.091	-0.046	18.057	0.004	0.004	0.000	0.000	0.000	0.000
47	B	47	ILE	0	0.005	0.005	15.393	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	48	ILE	0	0.035	0.000	11.144	0.001	0.001	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.010	0.016	10.628	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	50	VAL	0	0.054	0.015	5.182	0.073	0.073	0.000	0.000	0.000	0.000
51	B	51	ASN	0	0.043	-0.012	2.914	0.098	1.667	1.146	-0.630	-2.084	-0.005
52	B	52	GLN	0	-0.044	-0.037	5.033	-0.704	-0.704	0.000	0.000	0.000	0.000
53	B	53	GLY	0	0.036	0.019	6.913	-0.246	-0.246	0.000	0.000	0.000	0.000
54	B	54	THR	0	-0.065	-0.022	8.808	-0.132	-0.132	0.000	0.000	0.000	0.000
55	B	55	ARG	1	0.874	0.940	10.125	-0.883	-0.883	0.000	0.000	0.000	0.000
56	B	56	ILE	0	0.005	0.007	12.054	-0.058	-0.058	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.019	0.016	13.821	-0.047	-0.047	0.000	0.000	0.000	0.000
58	B	58	GLU	-1	-0.964	-1.015	15.558	0.186	0.186	0.000	0.000	0.000	0.000
59	B	59	PHE	0	0.045	0.030	17.604	-0.015	-0.015	0.000	0.000	0.000	0.000
60	B	60	TYR	0	0.046	0.025	14.710	-0.019	-0.019	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.857	0.920	20.382	-0.147	-0.147	0.000	0.000	0.000	0.000
62	B	62	ASP	-1	-0.890	-0.942	23.095	0.105	0.105	0.000	0.000	0.000	0.000
63	B	63	LEU	0	-0.023	0.009	21.239	-0.009	-0.009	0.000	0.000	0.000	0.000
64	B	64	LYS	1	0.981	0.995	25.296	-0.069	-0.069	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.775	0.899	24.238	-0.075	-0.075	0.000	0.000	0.000	0.000
66	B	66	VAL	0	0.069	0.045	28.137	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	67	TYR	0	-0.011	-0.003	28.028	0.001	0.001	0.000	0.000	0.000	0.000
68	B	108	GLY	0	0.042	0.003	41.430	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	109	GLU	-1	-0.927	-0.997	40.169	0.041	0.041	0.000	0.000	0.000	0.000
70	B	110	TYR	0	0.020	0.031	39.057	0.000	0.000	0.000	0.000	0.000	0.000
71	B	111	ASP	-1	-0.780	-0.903	40.071	0.037	0.037	0.000	0.000	0.000	0.000
72	B	112	GLN	0	-0.038	-0.034	36.618	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	113	VAL	0	0.028	0.012	39.065	0.002	0.002	0.000	0.000	0.000	0.000
74	B	114	PRO	0	-0.090	-0.046	34.770	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	115	PRO	0	0.042	0.025	34.704	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	116	ALA	0	0.081	0.057	36.125	0.001	0.001	0.000	0.000	0.000	0.000
77	B	117	TYR	0	0.019	0.009	33.705	0.001	0.001	0.000	0.000	0.000	0.000
78	B	118	SER	0	0.009	-0.028	31.516	0.002	0.002	0.000	0.000	0.000	0.000
79	B	119	ALA	0	-0.033	-0.021	26.992	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	120	LYS	1	0.931	0.960	29.072	-0.042	-0.042	0.000	0.000	0.000	0.000
81	B	121	LYS	1	0.958	0.977	27.288	-0.049	-0.049	0.000	0.000	0.000	0.000
82	B	122	TYR	0	0.048	0.030	33.112	0.001	0.001	0.000	0.000	0.000	0.000
83	B	123	LYS	1	1.002	0.990	36.114	-0.020	-0.020	0.000	0.000	0.000	0.000
84	B	124	GLY	0	0.040	0.037	32.718	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	125	GLU	-1	-0.888	-0.943	31.610	0.013	0.013	0.000	0.000	0.000	0.000
86	B	126	ARG	1	0.855	0.912	24.810	-0.035	-0.035	0.000	0.000	0.000	0.000
87	B	127	LEU	0	0.072	0.034	31.538	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	128	TYR	0	-0.009	-0.010	26.713	0.000	0.000	0.000	0.000	0.000	0.000
89	B	129	LYS	1	0.868	0.942	31.214	-0.003	-0.003	0.000	0.000	0.000	0.000
90	B	130	LEU	0	0.030	0.025	33.313	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	131	ALA	0	0.000	-0.006	36.471	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	132	ARG	1	0.884	0.940	32.275	0.003	0.003	0.000	0.000	0.000	0.000
93	B	133	GLU	-1	-0.901	-0.948	35.539	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	134	GLY	0	0.017	0.016	38.706	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	135	LYS	1	0.934	0.972	40.865	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	136	ILE	0	0.029	0.013	40.375	0.002	0.002	0.000	0.000	0.000	0.000
97	B	137	ILE	0	-0.002	0.007	39.116	0.001	0.001	0.000	0.000	0.000	0.000
98	B	138	ASN	0	-0.025	-0.011	39.420	0.000	0.000	0.000	0.000	0.000	0.000
99	B	139	LEU	0	-0.030	-0.029	36.080	0.001	0.001	0.000	0.000	0.000	0.000
100	B	140	PRO	0	0.030	0.012	39.235	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	141	PRO	0	0.029	0.025	38.997	0.002	0.002	0.000	0.000	0.000	0.000
102	B	142	LYS	1	0.930	0.969	32.220	-0.055	-0.055	0.000	0.000	0.000	0.000
103	B	143	ARG	1	0.896	0.954	37.108	-0.038	-0.038	0.000	0.000	0.000	0.000
104	B	144	VAL	0	-0.145	-0.048	34.393	0.004	0.004	0.000	0.000	0.000	0.000
105	B	145	LYS	1	0.998	1.016	33.958	-0.055	-0.055	0.000	0.000	0.000	0.000
106	B	146	ILE	0	-0.032	-0.021	36.188	0.001	0.001	0.000	0.000	0.000	0.000
107	B	147	PHE	0	-0.044	-0.023	32.356	0.001	0.001	0.000	0.000	0.000	0.000
108	B	148	LYS	1	0.992	0.991	35.657	-0.040	-0.040	0.000	0.000	0.000	0.000
109	B	149	ILE	0	0.045	0.039	37.657	0.000	0.000	0.000	0.000	0.000	0.000
110	B	162	ARG	1	0.943	0.956	31.515	-0.029	-0.029	0.000	0.000	0.000	0.000
111	B	163	VAL	0	0.014	0.023	34.336	0.000	0.000	0.000	0.000	0.000	0.000
112	B	164	GLU	-1	-0.905	-0.932	31.935	0.052	0.052	0.000	0.000	0.000	0.000
113	B	165	VAL	0	-0.015	-0.021	30.730	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	166	SER	0	0.007	0.012	30.797	0.004	0.004	0.000	0.000	0.000	0.000
115	B	167	PRO	0	0.053	0.009	27.421	-0.004	-0.004	0.000	0.000	0.000	0.000
116	B	168	GLY	0	-0.084	-0.052	28.277	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	169	THR	0	0.040	0.024	29.975	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	170	TYR	0	-0.030	-0.012	30.497	0.002	0.002	0.000	0.000	0.000	0.000
119	B	171	ILE	0	0.096	0.058	31.730	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	172	ARG	1	0.905	0.978	31.501	-0.019	-0.019	0.000	0.000	0.000	0.000
121	B	192	VAL	0	-0.004	-0.006	28.505	0.001	0.001	0.000	0.000	0.000	0.000
122	B	193	ARG	1	0.823	0.922	23.877	-0.044	-0.044	0.000	0.000	0.000	0.000
123	B	194	GLU	-1	-0.829	-0.946	25.798	0.034	0.034	0.000	0.000	0.000	0.000
124	B	195	SER	0	0.074	0.032	24.733	0.001	0.001	0.000	0.000	0.000	0.000
125	B	196	VAL	0	-0.079	-0.036	21.500	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	197	GLY	0	-0.009	-0.014	22.380	0.009	0.009	0.000	0.000	0.000	0.000
127	B	198	PRO	0	0.016	0.021	21.676	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	199	HIS	1	0.821	0.907	17.568	-0.102	-0.102	0.000	0.000	0.000	0.000
129	B	200	THR	0	0.033	-0.003	21.844	-0.006	-0.006	0.000	0.000	0.000	0.000
130	B	201	ILE	0	0.043	0.000	23.623	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	202	GLU	-1	-0.941	-0.965	23.810	0.039	0.039	0.000	0.000	0.000	0.000
132	B	203	GLU	-1	-0.839	-0.875	20.066	0.080	0.080	0.000	0.000	0.000	0.000
133	B	204	SER	0	-0.131	-0.072	19.051	0.004	0.004	0.000	0.000	0.000	0.000
134	B	205	LEU	0	0.116	0.049	13.904	0.005	0.005	0.000	0.000	0.000	0.000
135	B	206	ASN	0	0.035	0.022	18.092	-0.016	-0.016	0.000	0.000	0.000	0.000
136	B	207	VAL	0	0.048	0.004	13.931	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	208	PHE	0	-0.082	-0.046	16.358	-0.014	-0.014	0.000	0.000	0.000	0.000
138	B	209	GLU	-1	-0.926	-0.958	18.472	-0.013	-0.013	0.000	0.000	0.000	0.000
139	B	210	ALA	0	0.039	0.066	14.832	0.005	0.005	0.000	0.000	0.000	0.000
140	B	211	ALA	0	0.022	0.004	14.077	-0.042	-0.042	0.000	0.000	0.000	0.000
141	B	212	PRO	0	-0.040	-0.044	9.211	0.012	0.012	0.000	0.000	0.000	0.000
142	B	213	GLU	-1	-0.839	-0.924	8.908	0.200	0.200	0.000	0.000	0.000	0.000
143	B	214	GLU	-1	-0.905	-0.948	10.492	0.112	0.112	0.000	0.000	0.000	0.000
144	B	215	ILE	0	-0.054	-0.039	9.656	-0.015	-0.015	0.000	0.000	0.000	0.000
145	B	216	GLU	-1	-0.972	-0.996	4.592	2.594	2.718	-0.001	-0.008	-0.116	0.000
146	B	217	ASN	0	-0.026	-0.007	8.271	-0.047	-0.047	0.000	0.000	0.000	0.000
147	B	218	ARG	1	0.970	0.987	11.390	-0.133	-0.133	0.000	0.000	0.000	0.000
148	B	219	ILE	0	-0.048	-0.003	6.876	-0.077	-0.077	0.000	0.000	0.000	0.000
149	B	220	ILE	0	-0.026	-0.024	10.755	0.030	0.030	0.000	0.000	0.000	0.000
150	B	221	PRO	0	0.059	0.013	9.369	-0.018	-0.018	0.000	0.000	0.000	0.000
151	B	222	LEU	0	0.015	-0.013	9.177	0.043	0.043	0.000	0.000	0.000	0.000
152	B	223	GLU	-1	-0.859	-0.936	10.885	0.198	0.198	0.000	0.000	0.000	0.000
153	B	224	LYS	1	0.936	0.975	13.587	-0.131	-0.131	0.000	0.000	0.000	0.000
154	B	225	CYS	0	-0.079	-0.027	12.550	-0.009	-0.009	0.000	0.000	0.000	0.000
155	B	226	LEU	0	-0.060	-0.039	15.565	0.009	0.009	0.000	0.000	0.000	0.000
156	B	227	GLU	-1	-0.859	-0.924	18.804	0.095	0.095	0.000	0.000	0.000	0.000
157	B	228	TRP	0	0.002	-0.006	19.831	-0.003	-0.003	0.000	0.000	0.000	0.000
158	B	229	LEU	0	-0.015	-0.010	20.366	0.009	0.009	0.000	0.000	0.000	0.000
159	B	230	PRO	0	0.127	0.070	23.241	0.006	0.006	0.000	0.000	0.000	0.000
160	B	231	ARG	1	0.866	0.933	21.197	-0.104	-0.104	0.000	0.000	0.000	0.000
161	B	232	VAL	0	0.028	0.052	23.420	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	233	VAL	0	0.006	-0.003	22.812	0.014	0.014	0.000	0.000	0.000	0.000
163	B	234	VAL	0	-0.022	-0.007	22.853	-0.009	-0.009	0.000	0.000	0.000	0.000
164	B	235	HIS	0	0.126	0.052	24.910	0.002	0.002	0.000	0.000	0.000	0.000
165	B	236	GLN	0	-0.034	-0.025	20.181	0.024	0.024	0.000	0.000	0.000	0.000
166	B	237	GLU	-1	-0.908	-0.943	22.995	0.087	0.087	0.000	0.000	0.000	0.000
167	B	238	SER	0	-0.004	-0.008	24.291	0.003	0.003	0.000	0.000	0.000	0.000
168	B	239	THR	0	-0.018	-0.039	17.956	0.016	0.016	0.000	0.000	0.000	0.000
169	B	240	LYS	1	0.919	0.961	18.974	-0.133	-0.133	0.000	0.000	0.000	0.000
170	B	241	MET	0	-0.013	0.001	20.923	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	242	ILE	0	0.057	0.017	19.864	0.012	0.012	0.000	0.000	0.000	0.000
172	B	243	LEU	0	-0.073	-0.023	14.782	0.029	0.029	0.000	0.000	0.000	0.000
173	B	244	ASN	0	-0.060	-0.036	17.607	0.020	0.020	0.000	0.000	0.000	0.000
174	B	245	GLY	0	0.007	0.027	19.643	-0.012	-0.012	0.000	0.000	0.000	0.000
175	B	246	SER	0	-0.006	0.004	22.064	-0.006	-0.006	0.000	0.000	0.000	0.000
176	B	247	GLN	0	-0.028	-0.028	24.440	0.006	0.006	0.000	0.000	0.000	0.000
177	B	248	ILE	0	0.015	-0.004	22.890	0.002	0.002	0.000	0.000	0.000	0.000
178	B	249	HIS	0	0.028	-0.016	26.644	-0.005	-0.005	0.000	0.000	0.000	0.000
179	B	250	LEU	0	0.016	-0.011	29.991	0.003	0.003	0.000	0.000	0.000	0.000
180	B	251	GLU	-1	-0.964	-0.961	32.577	0.073	0.073	0.000	0.000	0.000	0.000
181	B	252	MET	0	-0.028	0.019	25.634	0.003	0.003	0.000	0.000	0.000	0.000
182	B	253	LEU	0	-0.034	-0.021	26.971	0.002	0.002	0.000	0.000	0.000	0.000
183	B	254	LYS	1	0.902	0.961	27.557	-0.091	-0.091	0.000	0.000	0.000	0.000
184	B	255	GLU	-1	-0.920	-0.962	26.212	0.094	0.094	0.000	0.000	0.000	0.000
185	B	256	TRP	0	-0.025	-0.022	28.660	0.005	0.005	0.000	0.000	0.000	0.000
186	B	257	ASP	-1	-0.944	-0.987	27.106	0.103	0.103	0.000	0.000	0.000	0.000
187	B	258	GLY	0	0.004	-0.001	29.779	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	259	PHE	0	-0.031	0.003	27.131	0.002	0.002	0.000	0.000	0.000	0.000
189	B	260	LYS	1	1.008	0.995	30.923	-0.075	-0.075	0.000	0.000	0.000	0.000
190	B	261	LYS	1	0.893	0.928	31.538	-0.088	-0.088	0.000	0.000	0.000	0.000
191	B	262	GLY	0	0.036	0.054	30.228	0.005	0.005	0.000	0.000	0.000	0.000
192	B	263	GLU	-1	-0.983	-0.999	27.305	0.098	0.098	0.000	0.000	0.000	0.000
193	B	264	VAL	0	-0.022	-0.020	21.353	0.006	0.006	0.000	0.000	0.000	0.000
194	B	265	VAL	0	0.021	0.010	23.386	-0.007	-0.007	0.000	0.000	0.000	0.000
195	B	266	ARG	1	0.831	0.896	18.398	-0.124	-0.124	0.000	0.000	0.000	0.000
196	B	267	VAL	0	0.027	0.023	20.089	-0.013	-0.013	0.000	0.000	0.000	0.000
197	B	268	PHE	0	-0.019	-0.009	17.704	0.029	0.029	0.000	0.000	0.000	0.000
198	B	269	ASN	0	0.023	0.023	16.592	-0.016	-0.016	0.000	0.000	0.000	0.000
199	B	270	GLU	-1	-0.740	-0.912	20.610	0.088	0.088	0.000	0.000	0.000	0.000
200	B	271	GLU	-1	-0.931	-0.941	17.538	0.095	0.095	0.000	0.000	0.000	0.000
201	B	272	GLY	0	-0.012	-0.016	18.400	-0.005	-0.005	0.000	0.000	0.000	0.000
202	B	273	ARG	1	0.938	0.983	12.524	-0.323	-0.323	0.000	0.000	0.000	0.000
203	B	274	LEU	0	-0.079	-0.037	13.597	0.005	0.005	0.000	0.000	0.000	0.000
204	B	275	LEU	0	-0.010	-0.003	14.240	0.057	0.057	0.000	0.000	0.000	0.000
205	B	276	ALA	0	-0.006	-0.029	15.888	0.063	0.063	0.000	0.000	0.000	0.000
206	B	277	LEU	0	-0.058	0.000	16.137	-0.021	-0.021	0.000	0.000	0.000	0.000
207	B	278	ALA	0	0.009	-0.001	19.134	0.007	0.007	0.000	0.000	0.000	0.000
208	B	279	GLU	-1	-0.919	-0.972	22.826	0.132	0.132	0.000	0.000	0.000	0.000
209	B	280	ALA	0	-0.007	0.011	26.084	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	281	GLU	-1	-0.831	-0.913	29.363	0.095	0.095	0.000	0.000	0.000	0.000
211	B	282	ARG	1	0.863	0.919	31.951	-0.080	-0.080	0.000	0.000	0.000	0.000
212	B	283	ASN	0	0.038	0.035	33.735	0.002	0.002	0.000	0.000	0.000	0.000
213	B	303	ARG	1	0.998	0.989	20.894	-0.180	-0.180	0.000	0.000	0.000	0.000
214	B	304	LYS	1	0.847	0.944	14.790	-0.358	-0.358	0.000	0.000	0.000	0.000
215	B	305	VAL	0	0.069	0.030	14.738	-0.014	-0.014	0.000	0.000	0.000	0.000
216	B	306	PHE	0	-0.047	-0.034	11.044	0.109	0.109	0.000	0.000	0.000	0.000
217	B	307	GLN	0	0.005	0.001	10.489	-0.173	-0.173	0.000	0.000	0.000	0.000
218	B	308	THR	0	-0.015	0.010	5.828	0.576	0.576	0.000	0.000	0.000	0.000

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