FMO DATABASE

FMODB ID: G53L1

Calculation Name: 4LGT-A-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: FHU

PDB ID: 4LGT

Chain ID: A

ChEMBL ID:

UniProt ID: P37765

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	251
LigandCharge	OCS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3144382.628089
FMO2-HF: Nuclear repulsion	3046171.046808
FMO2-HF: Total energy	-98211.581281
FMO2-MP2: Total energy	-98501.503977

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.
-15.42	-10.075	0.168	-2.572	-2.94	0.001

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 : 0.033 / q_NPA : 0.035

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	GLU	-1	-0.770	-0.847	3.774	0.672	3.629	-0.032	-1.516	-1.408	0.010
4	A	4	LYS	1	0.827	0.919	6.913	-0.841	-0.841	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.077	0.043	10.106	0.000	0.000	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.015	0.000	12.544	-0.067	-0.067	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.787	0.887	7.548	-1.113	-1.113	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.020	0.013	8.551	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.037	0.019	11.218	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.004	0.003	14.841	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.720	0.831	7.257	0.433	0.433	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.010	0.014	14.076	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.059	-0.031	15.516	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.024	-0.010	17.805	0.030	0.030	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.070	0.049	20.123	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.074	-0.053	19.457	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.953	0.959	13.425	-0.490	-0.490	0.000	0.000	0.000	0.000
18	A	18	ARG	1	1.026	1.001	18.424	-0.277	-0.277	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.824	-0.887	21.106	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.014	0.023	17.332	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.855	-0.947	17.420	0.168	0.168	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.008	-0.011	19.760	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.009	0.006	22.018	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.067	-0.053	16.000	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.959	-0.973	20.175	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.026	-0.002	22.189	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.006	0.006	22.520	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.810	0.868	23.203	0.132	0.132	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.013	0.002	17.739	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.030	-0.010	18.658	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.018	-0.008	12.636	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.838	-0.923	13.785	-1.113	-1.113	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.056	-0.030	16.998	0.046	0.046	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.952	0.985	17.010	0.625	0.625	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.003	0.001	18.252	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.022	-0.001	15.383	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.906	0.923	14.155	0.282	0.282	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.068	0.029	15.480	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.049	-0.029	13.400	0.046	0.046	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.731	-0.832	11.282	-0.281	-0.281	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.809	0.867	5.042	-1.169	-1.169	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.010	0.007	8.122	-0.124	-0.124	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.873	-0.944	2.972	-11.696	-9.414	0.201	-1.050	-1.433	-0.009
44	A	44	VAL	0	-0.072	-0.034	5.462	0.538	0.538	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.098	0.053	5.887	-0.377	-0.377	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.053	0.012	8.583	0.325	0.325	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.035	-0.016	11.984	0.211	0.211	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.021	0.008	9.350	0.171	0.171	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.862	0.931	12.723	1.021	1.021	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.038	0.019	11.572	0.035	0.035	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.890	0.947	16.105	0.584	0.584	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.053	0.029	18.895	0.009	0.009	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.784	-0.860	21.818	-0.190	-0.190	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.012	-0.006	23.949	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	HIS	0	0.001	0.007	23.632	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.045	-0.028	17.617	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.003	0.006	16.279	0.040	0.040	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.042	-0.010	15.894	-0.113	-0.113	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.008	-0.007	11.071	0.073	0.073	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.927	0.948	10.119	0.691	0.691	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.849	-0.923	4.607	-3.911	-3.805	-0.001	-0.006	-0.099	0.000
62	A	62	SER	0	-0.051	-0.042	5.033	0.520	0.520	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.017	-0.019	4.922	0.311	0.311	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.840	-0.895	6.530	-1.319	-1.319	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.112	-0.042	9.183	0.071	0.071	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.054	0.016	11.116	0.062	0.062	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.024	0.031	14.000	0.071	0.071	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.845	0.889	15.898	0.136	0.136	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.061	0.016	19.442	0.027	0.027	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.035	0.003	21.820	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.023	0.015	25.390	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.062	-0.084	28.126	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.035	0.023	30.490	0.015	0.015	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.778	0.894	32.107	-0.071	-0.071	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.009	0.021	33.989	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.895	-0.949	37.045	0.039	0.039	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.045	0.022	39.274	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.754	-0.827	34.293	0.019	0.019	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.007	-0.008	33.150	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.069	-0.011	28.605	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.004	-0.014	28.360	0.018	0.018	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.894	0.945	23.412	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.014	-0.013	28.024	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.729	-0.834	30.629	0.056	0.056	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.001	0.002	33.604	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.870	-0.939	36.101	0.040	0.040	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.030	0.003	36.811	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.710	0.824	37.003	-0.049	-0.049	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.045	0.023	36.195	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.023	-0.034	31.485	0.011	0.011	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.009	-0.016	28.700	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.066	-0.058	24.473	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.835	-0.873	29.451	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.819	0.886	32.439	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.030	0.009	26.366	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.006	0.025	26.498	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.979	0.978	26.670	0.135	0.135	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.004	0.007	20.725	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.898	0.930	22.402	0.176	0.176	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.043	0.027	18.345	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.021	0.024	16.728	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.888	0.956	14.601	0.008	0.008	0.000	0.000	0.000	0.000
103	A	103	TRP	0	0.026	0.010	19.178	0.015	0.015	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.046	-0.005	16.138	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.016	0.013	20.744	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.024	0.014	20.582	0.029	0.029	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.010	-0.009	22.844	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.900	0.936	25.214	-0.176	-0.176	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.001	-0.007	28.595	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.869	-0.941	32.165	0.108	0.108	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.057	0.018	35.318	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.006	0.001	37.041	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.013	0.002	36.275	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	OCS	-1	-0.827	-0.878	36.498	0.045	0.045	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.031	-0.002	34.960	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.042	-0.006	28.838	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.018	-0.005	26.803	0.017	0.017	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.056	0.040	23.751	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.004	-0.009	22.922	0.014	0.014	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.057	0.011	17.691	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.037	-0.042	16.107	0.017	0.017	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.770	-0.879	12.165	0.157	0.157	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.024	-0.045	13.361	0.048	0.048	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.883	-0.915	9.940	1.240	1.240	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.055	0.029	12.433	0.043	0.043	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.009	-0.010	15.210	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.032	-0.035	14.692	-0.065	-0.065	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.782	0.883	10.740	-0.897	-0.897	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.057	0.034	17.099	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.071	-0.001	19.639	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.007	0.018	19.479	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.031	-0.005	21.365	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.009	0.000	20.006	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.828	0.891	15.148	-0.670	-0.670	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.941	-0.963	21.706	0.277	0.277	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.003	0.014	21.804	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.775	-0.861	25.000	0.170	0.170	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.814	0.921	24.850	-0.272	-0.272	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.755	-0.858	30.174	0.113	0.113	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.008	-0.014	32.766	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.018	0.033	36.458	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.015	-0.028	39.814	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.846	0.921	42.243	-0.055	-0.055	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.015	-0.006	45.253	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.013	-0.012	47.718	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.055	0.016	51.033	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.048	-0.026	52.357	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.028	0.002	48.205	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.809	-0.883	51.027	0.082	0.082	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.844	-0.941	49.330	0.090	0.090	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.048	-0.015	48.697	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.929	0.968	48.270	-0.082	-0.082	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.009	0.005	44.924	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.858	0.914	44.107	-0.101	-0.101	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.824	-0.904	44.170	0.122	0.122	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.034	-0.015	41.786	0.008	0.008	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.056	-0.033	39.824	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.831	0.908	39.360	-0.143	-0.143	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.002	0.026	39.587	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.001	0.004	40.405	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.002	-0.015	40.178	0.015	0.015	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.012	-0.002	37.497	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.947	-0.977	40.461	0.134	0.134	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.792	-0.859	35.314	0.184	0.184	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.030	0.022	35.560	0.016	0.016	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.011	-0.004	35.895	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.002	0.011	35.842	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.044	0.023	35.897	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.003	-0.007	35.583	0.008	0.008	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.861	0.922	29.567	-0.219	-0.219	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.062	-0.044	35.217	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.042	0.007	37.617	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.865	0.930	37.322	-0.113	-0.113	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.019	0.015	42.743	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.017	-0.033	43.026	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.023	0.023	45.666	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.010	0.001	49.124	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.811	-0.896	49.453	0.048	0.048	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.032	0.027	52.966	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.027	-0.007	55.644	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.024	-0.030	50.471	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.020	0.041	49.198	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	TRP	0	-0.044	-0.040	42.466	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.026	-0.006	43.059	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.056	-0.023	38.362	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.004	0.002	37.068	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.010	0.005	32.672	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.009	0.018	31.933	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.011	-0.001	27.830	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.772	-0.858	27.291	0.272	0.272	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.016	-0.017	28.490	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.764	0.869	29.542	-0.212	-0.212	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.009	-0.016	31.840	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.988	0.994	34.035	-0.103	-0.103	0.000	0.000	0.000	0.000
195	A	195	GLH	0	0.008	-0.020	32.788	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.001	0.003	35.618	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.908	0.942	38.084	-0.093	-0.093	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.881	0.920	36.012	-0.157	-0.157	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.019	0.000	37.003	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	TRP	0	0.012	-0.010	41.099	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.890	-0.951	43.778	0.097	0.097	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.025	0.009	43.611	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.047	-0.021	45.281	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.014	-0.013	47.717	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.090	-0.033	47.254	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	GLN	0	0.038	0.021	47.129	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.009	0.009	42.360	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.018	-0.003	45.766	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.856	0.923	42.451	-0.055	-0.055	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.013	0.013	37.570	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.003	0.007	37.268	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.844	0.927	28.529	-0.126	-0.126	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.004	-0.014	34.435	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.793	0.883	29.764	-0.148	-0.148	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.055	-0.038	23.704	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.032	0.006	25.078	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.864	-0.941	24.231	0.135	0.135	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.002	0.007	24.947	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.006	-0.004	28.023	0.007	0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.023	-0.026	31.330	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	PRO	0	-0.010	0.003	31.167	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	LYS	1	1.018	0.997	33.946	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.018	-0.010	37.338	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.026	0.008	32.575	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.013	0.004	36.689	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.889	0.908	37.108	-0.032	-0.032	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.012	-0.005	36.086	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.014	0.021	35.080	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	TRP	0	-0.003	-0.018	29.396	0.008	0.008	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.013	-0.002	29.973	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.794	-0.864	23.450	-0.084	-0.084	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.044	-0.011	23.688	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.823	-0.903	24.454	-0.035	-0.035	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.025	-0.005	19.295	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.026	0.019	21.840	0.012	0.012	0.000	0.000	0.000	0.000
236	A	236	GLN	0	0.011	-0.001	23.490	0.014	0.014	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.036	-0.023	18.429	0.026	0.026	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.007	-0.017	18.299	0.026	0.026	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.027	0.029	19.663	0.022	0.022	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.003	0.015	20.279	0.031	0.031	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.801	0.866	11.510	0.028	0.028	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.880	-0.941	16.999	0.166	0.166	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.043	0.004	18.811	0.042	0.042	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.084	-0.045	16.046	0.039	0.039	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.817	-0.891	15.717	0.721	0.721	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.083	-0.036	10.913	0.102	0.102	0.000	0.000	0.000	0.000
247	A	247	PRO	0	-0.003	0.007	10.379	-0.038	-0.038	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.044	0.011	13.615	-0.027	-0.027	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.917	-0.959	13.111	-0.275	-0.275	0.000	0.000	0.000	0.000
250	A	250	THR	0	0.003	-0.003	15.976	0.025	0.025	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.022	-0.005	16.647	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)