FMO DATABASE

FMODB ID: 89Y8Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3145577.982984
FMO2-HF: Nuclear repulsion	3047365.848244
FMO2-HF: Total energy	-98212.13474
FMO2-MP2: Total energy	-98502.091874

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.
-21.597	-14.12	2.115	-4.316	-5.276	-0.019

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 : 0.048 / q_NPA : 0.041

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	-0.767	-0.843	3.862	0.232	3.309	-0.021	-1.704	-1.353	0.009
4	A	4	LYS	1	0.852	0.920	7.005	-1.021	-1.021	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.057	0.040	10.405	0.039	0.039	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.014	-0.010	12.338	-0.072	-0.072	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.816	0.899	7.596	-1.320	-1.320	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.002	0.013	8.151	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.041	0.019	10.826	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.027	0.007	14.461	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.709	0.824	7.113	0.146	0.146	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.026	0.013	13.692	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.053	-0.025	15.135	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.034	-0.012	17.099	0.029	0.029	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.063	0.040	19.912	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.090	-0.077	19.535	0.023	0.023	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.843	0.881	14.573	-0.453	-0.453	0.000	0.000	0.000	0.000
18	A	18	ARG	1	1.000	0.990	18.508	-0.305	-0.305	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.793	-0.846	21.494	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.047	0.040	17.147	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.806	-0.893	17.531	0.252	0.252	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.024	0.004	20.132	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.010	0.006	21.683	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.056	-0.043	16.348	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.966	-0.981	20.503	0.018	0.018	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.034	-0.010	22.575	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.017	0.014	22.742	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.808	0.868	23.752	0.109	0.109	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.029	-0.005	17.297	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.004	-0.001	18.469	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.008	-0.009	12.268	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.847	-0.921	13.291	-1.140	-1.140	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.015	-0.005	16.636	0.032	0.032	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.936	0.972	16.927	0.692	0.692	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.018	0.009	18.547	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.033	-0.004	16.139	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.896	0.925	14.590	0.320	0.320	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.039	0.008	16.181	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.007	-0.007	14.310	0.053	0.053	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.768	-0.849	11.781	-0.262	-0.262	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.836	0.884	5.230	-1.403	-1.403	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.020	0.017	7.931	-0.163	-0.163	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.866	-0.935	2.420	-15.269	-11.745	2.108	-2.334	-3.298	-0.026
44	A	44	VAL	0	-0.068	-0.037	4.762	0.366	0.556	-0.001	-0.009	-0.179	0.000
45	A	45	THR	0	0.102	0.055	5.384	-0.352	-0.352	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.043	0.007	8.026	0.345	0.345	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.015	0.015	11.396	0.238	0.238	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.002	0.022	8.884	0.243	0.243	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.778	0.869	12.118	1.170	1.170	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.036	0.012	10.842	0.075	0.075	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.893	0.954	15.276	0.588	0.588	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.017	0.002	18.416	0.013	0.013	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.786	-0.855	21.331	-0.176	-0.176	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.001	0.008	23.464	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.004	0.000	23.129	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.014	-0.008	17.190	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.029	-0.010	15.613	0.035	0.035	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.020	0.000	15.259	-0.117	-0.117	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.004	-0.017	10.573	0.087	0.087	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.912	0.949	9.520	0.650	0.650	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.838	-0.919	3.663	-5.454	-4.842	0.030	-0.266	-0.376	-0.002
62	A	62	SER	0	-0.067	-0.050	5.054	0.481	0.481	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.004	-0.006	4.619	0.275	0.349	-0.001	-0.003	-0.070	0.000
64	A	64	GLU	-1	-0.842	-0.900	6.210	-1.279	-1.279	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.078	-0.030	8.891	0.063	0.063	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.057	0.023	10.735	0.046	0.046	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.039	0.050	13.808	0.082	0.082	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.864	0.899	15.575	0.088	0.088	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.036	0.010	19.279	0.031	0.031	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.013	0.009	21.735	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.016	0.011	25.280	0.023	0.023	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.069	-0.077	28.128	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.029	0.021	30.721	0.014	0.014	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.794	0.905	32.487	-0.091	-0.091	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.023	0.027	34.289	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.800	-0.896	37.195	0.053	0.053	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.025	0.013	39.316	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.748	-0.830	34.285	0.041	0.041	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.009	-0.004	33.001	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.066	-0.016	28.927	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.020	-0.029	28.233	0.022	0.022	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.886	0.935	23.330	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.017	-0.008	27.543	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.719	-0.836	30.333	0.072	0.072	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.008	-0.001	33.692	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.847	-0.906	36.366	0.051	0.051	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.036	-0.008	36.695	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.717	0.820	37.170	-0.060	-0.060	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.039	0.020	35.908	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.025	-0.041	31.195	0.012	0.012	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.016	-0.015	28.612	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.046	-0.048	24.145	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.840	-0.879	29.180	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.796	0.877	31.787	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.003	0.028	26.100	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.004	0.019	25.921	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.952	0.954	26.029	0.121	0.121	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.009	0.030	20.224	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.906	0.930	21.730	0.151	0.151	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.028	0.027	17.697	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.032	0.027	16.131	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.834	0.904	14.756	-0.060	-0.060	0.000	0.000	0.000	0.000
103	A	103	TRP	0	0.007	0.006	18.850	0.026	0.026	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.026	0.002	16.119	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.031	0.017	20.812	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.010	0.004	20.881	0.030	0.030	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.020	0.011	23.056	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.912	0.937	25.291	-0.199	-0.199	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.018	0.005	28.849	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.790	-0.887	32.576	0.122	0.122	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.046	0.016	35.755	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.007	0.003	37.351	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.005	0.003	36.572	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	OCS	-1	-0.815	-0.849	36.706	0.061	0.061	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.037	0.009	35.087	0.009	0.009	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.022	0.003	28.844	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.035	-0.009	26.639	0.016	0.016	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.060	0.039	23.882	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.004	-0.014	22.933	0.014	0.014	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.044	0.006	17.756	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.043	-0.052	16.077	0.014	0.014	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.759	-0.875	12.385	0.315	0.315	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.005	-0.029	13.030	0.032	0.032	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.891	-0.918	9.933	1.431	1.431	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.034	0.011	12.306	0.033	0.033	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.006	-0.002	15.222	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.037	-0.030	14.449	-0.081	-0.081	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.757	0.863	10.969	-1.048	-1.048	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.064	0.043	17.224	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.075	-0.003	19.687	-0.052	-0.052	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.021	0.026	19.515	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.040	0.006	21.518	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.038	-0.024	20.439	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.833	0.897	15.718	-0.711	-0.711	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.795	-0.871	21.971	0.274	0.274	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.001	0.013	21.958	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.763	-0.860	25.269	0.188	0.188	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.808	0.911	24.856	-0.301	-0.301	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.771	-0.866	30.273	0.132	0.132	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.018	-0.010	32.646	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.030	0.039	36.529	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.021	-0.032	39.835	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.800	0.890	42.214	-0.066	-0.066	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.013	-0.009	45.318	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.023	-0.003	47.803	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.071	0.029	51.182	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.063	-0.041	52.847	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.032	0.021	48.576	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.772	-0.870	50.876	0.090	0.090	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.838	-0.933	49.756	0.099	0.099	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.057	-0.011	49.210	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.891	0.935	48.395	-0.087	-0.087	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.016	0.001	45.608	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.875	0.925	44.458	-0.108	-0.108	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.817	-0.902	44.355	0.131	0.131	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.016	-0.001	42.383	0.009	0.009	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.030	-0.015	40.175	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.778	0.882	39.815	-0.155	-0.155	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.005	0.012	40.217	0.010	0.010	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.005	0.009	40.996	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	161	GLN	0	0.009	-0.010	40.493	0.016	0.016	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.017	-0.006	38.093	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.895	-0.947	40.357	0.144	0.144	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.789	-0.849	35.735	0.191	0.191	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.024	0.021	35.703	0.016	0.016	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.004	0.003	36.237	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.001	0.011	36.333	0.014	0.014	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.027	0.012	36.470	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.012	-0.018	36.107	0.008	0.008	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.833	0.917	29.309	-0.268	-0.268	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.049	-0.044	35.375	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.041	0.010	37.745	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.827	0.913	37.538	-0.135	-0.135	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.009	0.011	42.797	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.025	-0.036	43.002	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.023	0.019	45.725	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.008	-0.002	49.044	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.813	-0.882	49.536	0.057	0.057	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.019	0.010	53.375	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.003	0.005	55.555	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.017	-0.005	50.338	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.032	0.030	49.327	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	TRP	0	-0.051	-0.040	42.435	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.031	-0.004	43.088	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.019	-0.006	38.323	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.006	0.007	37.403	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.027	-0.017	32.818	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.015	0.020	32.112	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.009	-0.026	27.937	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.796	-0.858	27.237	0.291	0.291	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.012	-0.018	28.849	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.753	0.858	30.106	-0.222	-0.222	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.016	-0.026	32.311	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.906	0.932	34.482	-0.117	-0.117	0.000	0.000	0.000	0.000
195	A	195	GLH	0	-0.010	-0.020	33.225	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.014	0.004	35.566	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.877	0.935	38.135	-0.107	-0.107	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.854	0.883	36.537	-0.164	-0.164	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.013	0.007	37.391	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	TRP	0	0.005	-0.001	41.524	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.866	-0.936	43.787	0.104	0.104	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.027	-0.005	44.138	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.045	-0.019	45.797	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.011	0.001	48.298	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.085	-0.040	47.740	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	GLN	0	0.015	0.008	47.247	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.008	-0.009	42.516	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.006	-0.002	45.935	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.842	0.905	42.331	-0.069	-0.069	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.007	0.009	37.765	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.003	0.004	37.325	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.829	0.913	29.043	-0.151	-0.151	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.008	-0.023	34.621	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.773	0.871	30.044	-0.176	-0.176	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.059	-0.053	23.844	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.030	0.009	25.295	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.840	-0.931	24.482	0.173	0.173	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.001	0.012	25.108	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.011	-0.005	28.127	0.006	0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.029	-0.029	31.235	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	PRO	0	-0.015	-0.001	31.029	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.991	0.983	33.824	-0.042	-0.042	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.012	0.006	37.543	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.034	0.005	32.474	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.015	0.001	36.524	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.792	0.853	36.982	-0.047	-0.047	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.005	0.011	36.307	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.020	0.017	34.782	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	TRP	0	-0.025	-0.035	28.873	0.009	0.009	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.012	0.003	29.716	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.805	-0.876	23.467	-0.049	-0.049	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.013	-0.004	24.041	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.811	-0.901	24.519	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.015	0.002	19.032	0.014	0.014	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.028	0.020	21.575	0.014	0.014	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.004	-0.009	23.414	0.020	0.020	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.059	-0.038	18.366	0.026	0.026	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.022	-0.013	18.386	0.034	0.034	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.041	0.026	19.740	0.029	0.029	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.014	0.020	20.467	0.033	0.033	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.780	0.858	12.100	-0.077	-0.077	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.863	-0.939	17.262	0.230	0.230	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.058	-0.012	19.177	0.043	0.043	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.070	-0.038	16.310	0.032	0.032	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.798	-0.873	15.969	0.792	0.792	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.062	-0.025	11.142	0.147	0.147	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.002	0.011	10.528	-0.043	-0.043	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.036	0.007	13.810	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.893	-0.941	12.760	-0.182	-0.182	0.000	0.000	0.000	0.000
250	A	250	THR	0	0.002	-0.003	15.833	0.019	0.019	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.028	-0.005	16.574	-0.011	-0.011	0.000	0.000	0.000	0.000

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