FMO DATABASE

FMODB ID: 1N12Z

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	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	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge	OCS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3143773.686521
FMO2-HF: Nuclear repulsion	3045562.890463
FMO2-HF: Total energy	-98210.796058
FMO2-MP2: Total energy	-98500.725975

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.
-18.025	-14.8	0.044	-1.271	-1.999	0.004

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 : 0.007 / q_NPA : 0.005

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	-0.756	-0.867	3.774	1.974	3.995	-0.030	-0.945	-1.047	0.006
4	A	4	LYS	1	0.872	0.957	6.913	-2.071	-2.071	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.084	0.045	10.363	-0.120	-0.120	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.086	0.033	12.728	-0.086	-0.086	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.777	0.889	7.764	-1.893	-1.893	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.019	0.012	9.052	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.043	0.023	11.660	-0.111	-0.111	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.001	0.000	15.295	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.707	0.830	7.604	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.009	0.011	14.417	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.051	-0.029	15.865	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.033	-0.013	18.613	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.093	0.061	20.536	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.075	-0.038	19.825	0.038	0.038	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.968	0.960	12.699	-1.012	-1.012	0.000	0.000	0.000	0.000
18	A	18	ARG	1	1.020	0.996	18.533	-0.523	-0.523	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.846	-0.908	21.109	0.146	0.146	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.016	0.021	17.770	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.923	-0.976	17.880	0.607	0.607	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.002	-0.008	20.138	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.002	0.002	22.147	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.072	-0.054	16.585	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.959	-0.970	20.770	0.288	0.288	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.030	-0.006	22.962	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.005	0.005	22.953	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.805	0.877	23.678	-0.084	-0.084	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.007	0.006	17.571	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.041	-0.015	18.734	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.025	-0.008	12.567	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.847	-0.928	14.032	-0.746	-0.746	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.070	-0.036	17.035	0.024	0.024	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.954	0.983	17.068	0.262	0.262	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.000	0.002	18.198	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.018	0.004	15.773	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.916	0.947	14.781	-0.458	-0.458	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.065	0.024	16.169	0.077	0.077	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.052	-0.029	14.345	0.044	0.044	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.774	-0.885	11.966	0.717	0.717	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.792	0.858	5.299	-4.602	-4.602	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.014	0.014	8.214	-0.207	-0.207	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.881	-0.950	2.952	-8.905	-7.701	0.074	-0.326	-0.952	-0.002
44	A	44	VAL	0	-0.074	-0.035	5.436	0.374	0.374	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.092	0.050	6.286	-0.451	-0.451	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.040	0.001	8.881	0.343	0.343	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.019	0.000	12.289	0.194	0.194	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.030	0.007	9.333	0.173	0.173	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.890	0.946	12.744	0.703	0.703	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.046	0.022	11.777	0.064	0.064	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.887	0.941	16.107	0.309	0.309	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.061	0.033	19.469	0.040	0.040	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.781	-0.867	21.985	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.015	-0.007	23.891	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	HIS	0	0.006	0.006	23.970	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.053	-0.033	18.167	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.002	0.010	16.803	0.023	0.023	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.050	-0.013	16.294	-0.090	-0.090	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.014	-0.003	11.406	0.086	0.086	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.913	0.922	10.401	0.558	0.558	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.838	-0.920	5.257	-2.900	-2.900	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.059	-0.043	5.294	0.479	0.479	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.012	-0.018	4.951	0.276	0.276	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.830	-0.884	6.643	-1.619	-1.619	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.091	-0.023	9.384	0.107	0.107	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.049	0.019	11.455	0.032	0.032	0.000	0.000	0.000	0.000
67	A	67	CYS	0	0.009	0.049	14.244	0.097	0.097	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.818	0.892	16.096	0.080	0.080	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.056	0.012	19.665	0.039	0.039	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.039	-0.001	21.999	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.024	0.014	25.599	0.023	0.023	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.071	-0.074	28.292	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.017	0.009	30.712	0.014	0.014	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.777	0.893	32.374	-0.122	-0.122	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.012	0.013	34.238	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.931	-0.984	37.334	0.086	0.086	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.039	0.029	39.630	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.828	-0.898	34.627	0.075	0.075	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.019	-0.017	33.600	0.011	0.011	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.066	-0.010	28.936	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.006	-0.015	28.764	0.029	0.029	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.898	0.946	23.718	-0.130	-0.130	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.019	-0.018	28.498	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.725	-0.835	31.131	0.143	0.143	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.015	-0.006	33.960	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.935	-0.973	36.600	0.107	0.107	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.039	-0.001	37.312	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.793	0.872	37.289	-0.128	-0.128	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.047	0.024	36.648	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.017	-0.015	31.841	0.014	0.014	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.001	-0.012	29.041	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.075	-0.062	24.911	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.833	-0.884	29.865	0.061	0.061	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.877	0.933	32.857	-0.057	-0.057	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.032	0.007	26.716	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.010	0.020	27.031	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.979	0.983	27.088	0.075	0.075	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.018	-0.001	21.169	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.906	0.935	22.668	0.079	0.079	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.042	0.026	18.650	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.027	0.024	16.977	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.894	0.963	15.037	-0.218	-0.218	0.000	0.000	0.000	0.000
103	A	103	TRP	0	0.040	0.020	19.600	0.018	0.018	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.046	-0.011	16.648	0.023	0.023	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.024	0.015	21.107	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.021	0.014	20.783	0.041	0.041	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.010	-0.004	23.049	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.902	0.935	25.419	-0.275	-0.275	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.009	-0.008	28.841	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.888	-0.944	32.393	0.166	0.166	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.051	0.013	35.571	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.003	-0.002	37.341	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.028	-0.006	36.475	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	OCS	-1	-0.869	-0.910	36.728	0.079	0.079	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.026	-0.004	35.106	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.037	-0.008	28.680	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.021	-0.012	27.073	0.018	0.018	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.057	0.037	23.593	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.006	-0.011	23.199	0.025	0.025	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.055	0.014	17.968	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.044	-0.053	16.322	0.026	0.026	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.790	-0.881	12.464	0.218	0.218	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.033	-0.050	13.765	0.042	0.042	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.913	-0.939	9.994	1.321	1.321	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.055	0.028	12.590	0.025	0.025	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.018	-0.014	15.288	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.022	-0.029	15.319	-0.074	-0.074	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.805	0.904	10.655	-0.816	-0.816	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.053	0.031	17.087	-0.030	-0.030	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.080	-0.022	19.852	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.008	0.011	19.507	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.028	-0.007	21.390	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.014	0.007	19.833	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.891	0.941	14.570	-0.638	-0.638	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.986	-0.981	21.535	0.277	0.277	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.005	0.015	21.766	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.794	-0.872	24.895	0.163	0.163	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.827	0.915	24.872	-0.303	-0.303	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.805	-0.896	30.163	0.108	0.108	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.002	-0.016	33.135	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.039	0.041	36.484	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.036	-0.032	39.956	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.851	0.928	42.287	-0.074	-0.074	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.006	-0.009	45.346	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.005	-0.013	47.768	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.052	0.013	51.086	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.067	-0.032	52.355	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.029	-0.001	48.197	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.816	-0.896	50.961	0.085	0.085	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.845	-0.941	49.178	0.089	0.089	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.062	-0.018	48.547	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.965	0.996	48.390	-0.096	-0.096	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.005	0.004	44.904	0.008	0.008	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.858	0.926	43.974	-0.101	-0.101	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.830	-0.921	44.016	0.126	0.126	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.036	-0.020	41.665	0.009	0.009	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.072	-0.038	39.685	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.865	0.927	39.195	-0.135	-0.135	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.012	0.022	39.484	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.000	0.004	40.291	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.006	-0.017	40.302	0.019	0.019	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.031	-0.015	37.404	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.935	-0.973	40.481	0.180	0.180	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.776	-0.858	35.310	0.232	0.232	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.038	0.026	35.568	0.019	0.019	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.028	-0.016	36.023	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.007	0.004	35.792	0.016	0.016	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.047	0.023	35.828	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.011	-0.005	35.503	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.857	0.922	29.401	-0.199	-0.199	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.060	-0.048	35.093	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.044	0.009	37.470	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.879	0.939	37.152	-0.109	-0.109	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.017	0.016	42.624	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.078	-0.056	43.466	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.052	0.029	45.600	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.012	0.002	49.080	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.834	-0.921	50.033	0.060	0.060	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.034	0.023	52.996	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.028	-0.007	55.330	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.015	-0.017	50.589	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.029	0.035	49.259	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	TRP	0	-0.009	-0.010	42.812	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.005	0.001	42.968	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.013	-0.007	38.652	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.000	0.004	36.962	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.016	0.009	32.609	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.012	0.015	31.918	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	THR	0	0.024	0.018	27.677	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.776	-0.855	27.225	0.308	0.308	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.033	-0.026	28.485	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.773	0.884	29.621	-0.241	-0.241	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.024	-0.007	31.948	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	194	ARG	1	1.005	1.004	34.203	-0.153	-0.153	0.000	0.000	0.000	0.000
195	A	195	GLH	0	0.013	-0.022	32.895	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.013	0.009	35.720	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.920	0.950	38.143	-0.129	-0.129	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.866	0.916	36.076	-0.203	-0.203	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.008	0.005	36.981	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	TRP	0	0.014	-0.007	41.119	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.904	-0.954	44.061	0.126	0.126	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.020	0.012	43.624	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.048	-0.018	45.311	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.018	-0.020	47.706	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.070	-0.025	47.262	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	GLN	0	0.036	0.021	47.187	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.016	0.011	42.495	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.010	-0.009	45.863	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.899	0.954	42.959	-0.076	-0.076	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.010	0.013	37.787	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.005	0.010	37.373	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.880	0.953	28.447	-0.172	-0.172	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.006	-0.012	34.532	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.821	0.893	29.652	-0.143	-0.143	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.051	-0.022	23.870	0.010	0.010	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.035	0.007	25.011	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.868	-0.936	24.346	0.113	0.113	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.006	0.004	24.793	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.004	-0.004	27.998	0.012	0.012	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.027	-0.029	31.363	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	PRO	0	-0.011	0.004	31.280	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	LYS	1	1.027	1.000	34.010	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.025	-0.014	37.415	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.026	0.009	32.791	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.017	0.008	36.843	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.970	0.963	37.324	-0.057	-0.057	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.009	0.000	36.368	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.002	0.016	35.339	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	TRP	0	0.003	-0.007	29.404	0.008	0.008	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.011	-0.015	30.137	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.778	-0.873	23.562	-0.049	-0.049	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.060	-0.017	23.649	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.817	-0.909	24.557	-0.053	-0.053	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.020	-0.006	19.322	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.023	0.018	21.774	0.006	0.006	0.000	0.000	0.000	0.000
236	A	236	GLN	0	0.023	0.007	23.368	0.009	0.009	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.040	-0.020	18.453	0.031	0.031	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.019	-0.001	17.936	0.029	0.029	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.022	0.025	19.483	0.016	0.016	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.004	0.016	20.364	0.030	0.030	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.814	0.874	11.290	0.089	0.089	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.887	-0.943	16.801	0.061	0.061	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.036	0.011	18.555	0.037	0.037	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.080	-0.044	15.939	0.043	0.043	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.874	-0.941	15.374	0.541	0.541	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.091	-0.042	10.778	0.072	0.072	0.000	0.000	0.000	0.000
247	A	247	PRO	0	-0.003	0.010	10.048	-0.029	-0.029	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.049	0.016	13.307	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.924	-0.973	13.398	-0.329	-0.329	0.000	0.000	0.000	0.000
250	A	250	THR	0	0.002	-0.002	15.881	0.030	0.030	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.018	-0.003	16.647	0.022	0.022	0.000	0.000	0.000	0.000

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