FMO DATABASE

FMODB ID: N145Q

Calculation Name: 2WFD-A-Xray372

Preferred Name: Leucyl-tRNA synthetase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2WFD

Chain ID: A

ChEMBL ID: CHEMBL3258

UniProt ID: Q9P2J5

Base Structure: X-ray

Registration Date: 2023-06-20

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3306126.303923
FMO2-HF: Nuclear repulsion	3207114.293377
FMO2-HF: Total energy	-99012.010546
FMO2-MP2: Total energy	-99296.583896

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:258:ALA)

Summations of interaction energy for fragment #1(A:258:ALA)

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.
-1.304	-0.211	-0.01	-0.572	-0.511	0.002

Interaction energy analysis for fragmet #1(A:258:ALA)

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 : -0.012

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	260	GLY	0	0.037	0.033	3.882	-1.495	-0.402	-0.010	-0.572	-0.511	0.002
4	A	261	PRO	0	-0.038	-0.003	6.937	0.195	0.195	0.000	0.000	0.000	0.000
5	A	262	GLN	0	0.014	-0.018	8.165	-0.215	-0.215	0.000	0.000	0.000	0.000
6	A	263	GLU	-1	-0.783	-0.889	9.705	-0.250	-0.250	0.000	0.000	0.000	0.000
7	A	264	TYR	0	-0.088	-0.059	11.764	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	265	THR	0	-0.026	-0.021	15.524	0.013	0.013	0.000	0.000	0.000	0.000
9	A	266	LEU	0	-0.018	-0.020	19.242	0.008	0.008	0.000	0.000	0.000	0.000
10	A	267	LEU	0	0.048	0.013	21.383	0.004	0.004	0.000	0.000	0.000	0.000
11	A	268	LYS	1	0.871	0.947	24.731	0.078	0.078	0.000	0.000	0.000	0.000
12	A	269	LEU	0	0.012	-0.003	27.025	0.001	0.001	0.000	0.000	0.000	0.000
13	A	270	LYS	1	0.918	0.970	30.182	0.045	0.045	0.000	0.000	0.000	0.000
14	A	271	VAL	0	0.006	-0.007	33.455	0.001	0.001	0.000	0.000	0.000	0.000
15	A	272	LEU	0	-0.028	-0.009	35.588	0.001	0.001	0.000	0.000	0.000	0.000
16	A	273	GLU	-1	-0.814	-0.880	38.984	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	274	PRO	0	-0.040	-0.024	42.399	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	275	TYR	0	-0.045	-0.039	39.284	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	276	PRO	0	0.057	0.035	37.325	0.002	0.002	0.000	0.000	0.000	0.000
20	A	277	SER	0	0.024	-0.005	40.654	0.000	0.000	0.000	0.000	0.000	0.000
21	A	278	LYS	1	0.870	0.929	38.359	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	279	LEU	0	0.015	0.010	35.324	0.001	0.001	0.000	0.000	0.000	0.000
23	A	280	SER	0	-0.009	-0.013	39.386	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	281	GLY	0	0.000	-0.006	42.469	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	282	LEU	0	-0.021	-0.003	36.540	0.000	0.000	0.000	0.000	0.000	0.000
26	A	283	LYS	1	0.884	0.927	40.573	0.014	0.014	0.000	0.000	0.000	0.000
27	A	284	GLY	0	-0.030	-0.002	42.858	0.001	0.001	0.000	0.000	0.000	0.000
28	A	285	LYS	1	0.915	0.966	37.725	0.016	0.016	0.000	0.000	0.000	0.000
29	A	286	ASN	0	-0.029	-0.002	35.485	0.001	0.001	0.000	0.000	0.000	0.000
30	A	287	ILE	0	0.033	0.018	33.314	0.000	0.000	0.000	0.000	0.000	0.000
31	A	288	PHE	0	-0.004	-0.003	29.791	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	289	LEU	0	0.028	0.020	28.593	0.003	0.003	0.000	0.000	0.000	0.000
33	A	290	VAL	0	0.017	0.011	23.352	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	291	ALA	0	0.020	0.039	22.265	0.005	0.005	0.000	0.000	0.000	0.000
35	A	292	ALA	0	0.018	0.018	17.278	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	293	THR	0	0.011	-0.008	17.878	0.002	0.002	0.000	0.000	0.000	0.000
37	A	294	LEU	0	0.027	0.022	12.088	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	295	ARG	1	0.834	0.906	16.189	0.151	0.151	0.000	0.000	0.000	0.000
39	A	296	PRO	0	0.043	0.025	19.282	0.020	0.020	0.000	0.000	0.000	0.000
40	A	297	GLU	-1	-0.741	-0.876	21.104	-0.179	-0.179	0.000	0.000	0.000	0.000
41	A	298	THR	0	-0.003	-0.017	22.720	0.014	0.014	0.000	0.000	0.000	0.000
42	A	299	MET	0	-0.045	-0.001	22.434	0.012	0.012	0.000	0.000	0.000	0.000
43	A	300	PHE	0	0.055	0.014	26.357	0.007	0.007	0.000	0.000	0.000	0.000
44	A	301	GLY	0	0.028	0.021	28.778	0.007	0.007	0.000	0.000	0.000	0.000
45	A	302	GLN	0	-0.022	-0.014	27.356	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	303	THR	0	0.033	-0.002	29.787	0.002	0.002	0.000	0.000	0.000	0.000
47	A	304	ASN	0	-0.050	-0.010	29.668	0.002	0.002	0.000	0.000	0.000	0.000
48	A	305	CYS	0	-0.025	0.002	28.178	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	306	TRP	0	-0.018	-0.004	24.903	0.009	0.009	0.000	0.000	0.000	0.000
50	A	307	VAL	0	0.035	0.018	26.784	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	308	ARG	1	0.772	0.852	24.270	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	309	PRO	0	-0.029	-0.024	28.603	0.002	0.002	0.000	0.000	0.000	0.000
53	A	310	ASP	-1	-0.777	-0.872	29.158	0.019	0.019	0.000	0.000	0.000	0.000
54	A	311	MET	0	-0.039	-0.002	22.691	0.001	0.001	0.000	0.000	0.000	0.000
55	A	312	LYS	1	0.976	0.985	28.026	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	313	TYR	0	-0.053	-0.035	25.795	0.001	0.001	0.000	0.000	0.000	0.000
57	A	314	ILE	0	-0.036	-0.020	27.734	0.005	0.005	0.000	0.000	0.000	0.000
58	A	315	GLY	0	0.038	0.026	29.418	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	316	PHE	0	-0.018	-0.029	25.435	0.005	0.005	0.000	0.000	0.000	0.000
60	A	317	GLU	-1	-0.885	-0.949	30.883	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	318	THR	0	-0.056	-0.045	28.288	0.001	0.001	0.000	0.000	0.000	0.000
62	A	319	VAL	0	0.007	-0.004	28.858	0.004	0.004	0.000	0.000	0.000	0.000
63	A	320	ASN	0	-0.075	-0.044	31.219	0.000	0.000	0.000	0.000	0.000	0.000
64	A	321	GLY	0	-0.006	0.006	33.587	0.001	0.001	0.000	0.000	0.000	0.000
65	A	322	ASP	-1	-0.838	-0.913	32.092	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	323	ILE	0	-0.025	-0.005	31.899	0.001	0.001	0.000	0.000	0.000	0.000
67	A	324	PHE	0	-0.010	-0.003	25.631	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	325	ILE	0	0.011	0.003	28.889	0.007	0.007	0.000	0.000	0.000	0.000
69	A	326	CYS	0	-0.054	-0.025	23.644	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	327	THR	0	0.024	0.019	22.475	0.004	0.004	0.000	0.000	0.000	0.000
71	A	328	GLN	0	0.077	0.032	24.173	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	329	LYS	1	0.849	0.910	16.073	-0.069	-0.069	0.000	0.000	0.000	0.000
73	A	330	ALA	0	0.023	0.015	19.606	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	331	ALA	0	0.048	0.026	20.684	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	332	ARG	1	0.861	0.935	20.764	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	333	ASN	0	0.004	0.004	15.569	0.012	0.012	0.000	0.000	0.000	0.000
77	A	334	MET	0	0.020	0.015	19.162	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	335	SER	0	-0.081	-0.050	21.296	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	336	TYR	0	-0.026	-0.012	19.507	0.010	0.010	0.000	0.000	0.000	0.000
80	A	337	GLN	0	-0.033	-0.015	16.640	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	338	GLY	0	0.026	0.016	20.858	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	339	PHE	0	0.003	0.003	21.121	0.004	0.004	0.000	0.000	0.000	0.000
83	A	340	THR	0	-0.002	-0.005	25.403	0.002	0.002	0.000	0.000	0.000	0.000
84	A	341	LYS	1	0.964	0.979	28.136	0.016	0.016	0.000	0.000	0.000	0.000
85	A	342	ASP	-1	-0.901	-0.938	30.119	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	343	ASN	0	0.029	-0.002	23.504	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	344	GLY	0	0.019	0.004	24.593	0.008	0.008	0.000	0.000	0.000	0.000
88	A	345	VAL	0	-0.022	-0.004	25.430	0.010	0.010	0.000	0.000	0.000	0.000
89	A	346	VAL	0	-0.027	-0.015	25.800	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	347	PRO	0	0.020	0.024	28.903	0.005	0.005	0.000	0.000	0.000	0.000
91	A	348	VAL	0	-0.006	-0.009	30.389	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	349	VAL	0	-0.022	-0.015	32.707	0.001	0.001	0.000	0.000	0.000	0.000
93	A	350	LYS	1	0.836	0.913	34.122	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	351	GLU	-1	-0.851	-0.916	32.932	0.007	0.007	0.000	0.000	0.000	0.000
95	A	352	LEU	0	-0.006	0.002	31.989	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	353	MET	0	0.039	0.012	32.137	0.006	0.006	0.000	0.000	0.000	0.000
97	A	354	GLY	0	0.035	0.012	31.309	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	355	GLU	-1	-0.921	-0.982	31.904	0.001	0.001	0.000	0.000	0.000	0.000
99	A	356	GLU	-1	-0.891	-0.931	35.331	0.000	0.000	0.000	0.000	0.000	0.000
100	A	357	ILE	0	-0.021	-0.011	30.606	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	358	LEU	0	-0.029	-0.004	32.532	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	359	GLY	0	0.012	0.001	35.369	0.001	0.001	0.000	0.000	0.000	0.000
103	A	360	ALA	0	-0.021	-0.007	35.256	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	361	SER	0	0.016	0.002	36.185	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	362	LEU	0	-0.002	-0.004	31.176	0.000	0.000	0.000	0.000	0.000	0.000
106	A	363	SER	0	0.012	0.009	35.008	0.001	0.001	0.000	0.000	0.000	0.000
107	A	364	ALA	0	-0.039	-0.007	29.991	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	365	PRO	0	0.060	0.027	28.714	0.001	0.001	0.000	0.000	0.000	0.000
109	A	366	LEU	0	-0.055	-0.010	27.543	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	367	THR	0	-0.047	-0.040	31.105	0.004	0.004	0.000	0.000	0.000	0.000
111	A	368	SER	0	0.025	0.018	32.611	0.002	0.002	0.000	0.000	0.000	0.000
112	A	369	TYR	0	-0.082	-0.044	34.453	0.006	0.006	0.000	0.000	0.000	0.000
113	A	370	LYS	1	0.961	0.967	36.017	0.043	0.043	0.000	0.000	0.000	0.000
114	A	371	VAL	0	-0.019	-0.007	37.339	0.000	0.000	0.000	0.000	0.000	0.000
115	A	372	ILE	0	-0.013	0.013	30.945	0.001	0.001	0.000	0.000	0.000	0.000
116	A	373	TYR	0	0.030	0.009	35.066	0.002	0.002	0.000	0.000	0.000	0.000
117	A	374	VAL	0	-0.028	-0.007	31.134	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	375	LEU	0	0.004	0.003	31.555	0.004	0.004	0.000	0.000	0.000	0.000
119	A	376	PRO	0	-0.005	-0.001	30.843	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	377	MET	0	0.007	0.000	24.941	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	378	LEU	0	-0.007	-0.008	27.968	0.003	0.003	0.000	0.000	0.000	0.000
122	A	379	THR	0	-0.056	-0.029	24.346	0.007	0.007	0.000	0.000	0.000	0.000
123	A	380	ILE	0	0.045	0.047	21.746	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	381	LYS	1	0.970	0.980	17.506	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	382	GLU	-1	-0.826	-0.901	19.583	0.031	0.031	0.000	0.000	0.000	0.000
126	A	383	ASP	-1	-0.954	-0.965	14.179	0.109	0.109	0.000	0.000	0.000	0.000
127	A	384	LYS	1	1.011	0.996	13.125	0.109	0.109	0.000	0.000	0.000	0.000
128	A	385	GLY	0	-0.004	0.005	14.951	0.008	0.008	0.000	0.000	0.000	0.000
129	A	386	THR	0	0.011	-0.035	17.275	0.012	0.012	0.000	0.000	0.000	0.000
130	A	387	GLY	0	0.038	0.022	20.700	0.009	0.009	0.000	0.000	0.000	0.000
131	A	388	VAL	0	-0.013	0.003	22.753	0.005	0.005	0.000	0.000	0.000	0.000
132	A	389	VAL	0	-0.047	-0.025	21.062	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	390	THR	0	0.024	-0.011	21.619	0.008	0.008	0.000	0.000	0.000	0.000
134	A	391	SER	0	-0.001	-0.011	24.221	0.001	0.001	0.000	0.000	0.000	0.000
135	A	392	VAL	0	0.028	0.015	25.168	0.002	0.002	0.000	0.000	0.000	0.000
136	A	393	PRO	0	-0.003	-0.002	26.088	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	394	SER	0	0.004	-0.028	28.337	0.004	0.004	0.000	0.000	0.000	0.000
138	A	395	ASP	-1	-0.834	-0.917	24.411	-0.099	-0.099	0.000	0.000	0.000	0.000
139	A	396	SER	0	-0.051	-0.015	22.627	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	397	PRO	0	0.063	0.007	21.960	0.008	0.008	0.000	0.000	0.000	0.000
141	A	398	ASP	-1	-0.816	-0.901	21.158	-0.055	-0.055	0.000	0.000	0.000	0.000
142	A	399	ASP	-1	-0.768	-0.869	24.327	-0.066	-0.066	0.000	0.000	0.000	0.000
143	A	400	ILE	0	0.025	0.010	26.692	0.006	0.006	0.000	0.000	0.000	0.000
144	A	401	ALA	0	-0.044	0.004	27.320	0.005	0.005	0.000	0.000	0.000	0.000
145	A	402	ALA	0	0.043	0.008	27.856	0.005	0.005	0.000	0.000	0.000	0.000
146	A	403	LEU	0	0.009	0.003	29.796	0.004	0.004	0.000	0.000	0.000	0.000
147	A	404	ARG	1	0.799	0.863	32.203	0.041	0.041	0.000	0.000	0.000	0.000
148	A	405	ASP	-1	-0.738	-0.864	31.925	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	406	LEU	0	-0.060	-0.022	32.925	0.004	0.004	0.000	0.000	0.000	0.000
150	A	407	LYS	1	0.810	0.901	36.077	0.037	0.037	0.000	0.000	0.000	0.000
151	A	408	LYS	1	0.860	0.951	36.769	0.024	0.024	0.000	0.000	0.000	0.000
152	A	409	LYS	1	0.878	0.933	35.447	0.011	0.011	0.000	0.000	0.000	0.000
153	A	410	GLN	0	0.072	0.037	39.929	0.001	0.001	0.000	0.000	0.000	0.000
154	A	411	ALA	0	0.045	0.011	42.165	0.000	0.000	0.000	0.000	0.000	0.000
155	A	412	LEU	0	-0.044	-0.039	36.542	0.002	0.002	0.000	0.000	0.000	0.000
156	A	413	ARG	1	0.871	0.928	37.811	0.017	0.017	0.000	0.000	0.000	0.000
157	A	414	ALA	0	0.009	-0.001	39.483	0.000	0.000	0.000	0.000	0.000	0.000
158	A	415	LYS	1	0.891	0.952	39.217	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	416	TYR	0	0.020	0.005	35.135	0.001	0.001	0.000	0.000	0.000	0.000
160	A	417	GLY	0	-0.021	0.021	39.150	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	418	ILE	0	-0.014	-0.016	36.216	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	419	ARG	1	0.881	0.911	40.452	0.021	0.021	0.000	0.000	0.000	0.000
163	A	420	ASP	-1	-0.771	-0.882	41.194	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	421	ASP	-1	-0.834	-0.920	42.125	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	422	MET	0	-0.059	-0.006	38.015	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	423	VAL	0	0.000	-0.006	35.974	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	424	LEU	0	-0.011	-0.010	37.941	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	425	PRO	0	-0.025	0.002	40.381	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	426	PHE	0	-0.026	0.008	35.619	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	427	GLU	-1	-0.845	-0.925	36.434	-0.037	-0.037	0.000	0.000	0.000	0.000
171	A	428	PRO	0	-0.022	0.001	31.954	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	429	VAL	0	0.034	0.015	32.450	0.002	0.002	0.000	0.000	0.000	0.000
173	A	430	PRO	0	0.003	-0.009	31.682	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	431	VAL	0	-0.028	0.010	27.964	0.000	0.000	0.000	0.000	0.000	0.000
175	A	432	ILE	0	-0.024	-0.035	24.607	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	433	GLU	-1	-0.871	-0.909	28.746	-0.071	-0.071	0.000	0.000	0.000	0.000
177	A	434	ILE	0	-0.028	-0.013	24.824	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	435	PRO	0	0.031	0.004	27.267	0.007	0.007	0.000	0.000	0.000	0.000
179	A	436	GLY	0	-0.048	-0.014	28.586	0.005	0.005	0.000	0.000	0.000	0.000
180	A	437	PHE	0	-0.041	-0.031	25.840	0.002	0.002	0.000	0.000	0.000	0.000
181	A	438	GLY	0	0.047	0.041	30.541	0.004	0.004	0.000	0.000	0.000	0.000
182	A	439	ASN	0	-0.045	-0.045	30.306	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	440	LEU	0	0.003	0.001	30.369	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	441	SER	0	0.037	0.030	26.919	0.003	0.003	0.000	0.000	0.000	0.000
185	A	442	ALA	0	0.015	0.016	25.554	0.002	0.002	0.000	0.000	0.000	0.000
186	A	443	VAL	0	-0.021	-0.025	27.024	0.006	0.006	0.000	0.000	0.000	0.000
187	A	444	THR	0	0.063	0.024	30.463	0.003	0.003	0.000	0.000	0.000	0.000
188	A	445	ILE	0	0.009	0.033	24.386	0.003	0.003	0.000	0.000	0.000	0.000
189	A	446	CYS	0	-0.053	-0.020	27.496	0.004	0.004	0.000	0.000	0.000	0.000
190	A	447	ASP	-1	-0.833	-0.880	29.229	-0.033	-0.033	0.000	0.000	0.000	0.000
191	A	448	GLU	-1	-0.913	-0.956	29.778	-0.051	-0.051	0.000	0.000	0.000	0.000
192	A	449	LEU	0	-0.054	-0.036	25.449	0.004	0.004	0.000	0.000	0.000	0.000
193	A	450	LYS	1	0.875	0.952	29.978	0.029	0.029	0.000	0.000	0.000	0.000
194	A	451	ILE	0	-0.016	-0.001	26.563	0.004	0.004	0.000	0.000	0.000	0.000
195	A	452	GLN	0	-0.104	-0.051	30.853	0.001	0.001	0.000	0.000	0.000	0.000
196	A	453	SER	0	-0.061	-0.052	30.585	0.000	0.000	0.000	0.000	0.000	0.000
197	A	454	GLN	0	0.009	-0.014	27.163	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	455	ASN	0	-0.094	-0.048	26.196	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	456	ASP	-1	-0.737	-0.835	27.252	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	457	ARG	1	0.940	0.942	21.918	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	458	GLU	-1	-0.908	-0.956	21.726	0.002	0.002	0.000	0.000	0.000	0.000
202	A	459	LYS	1	0.914	0.964	22.814	0.012	0.012	0.000	0.000	0.000	0.000
203	A	460	LEU	0	-0.019	-0.017	22.473	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	461	ALA	0	-0.061	-0.020	18.595	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	462	GLU	-1	-0.788	-0.895	19.339	-0.056	-0.056	0.000	0.000	0.000	0.000
206	A	463	ALA	0	0.030	-0.003	21.583	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	464	LYS	1	0.778	0.853	17.543	0.062	0.062	0.000	0.000	0.000	0.000
208	A	465	GLU	-1	-0.978	-0.976	15.964	-0.129	-0.129	0.000	0.000	0.000	0.000
209	A	466	LYS	1	0.846	0.943	18.549	0.044	0.044	0.000	0.000	0.000	0.000
210	A	467	ILE	0	0.017	-0.006	20.994	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	468	TYR	0	-0.034	-0.010	16.055	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	469	LEU	0	0.039	0.020	15.354	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	470	LYS	1	0.848	0.910	17.974	0.106	0.106	0.000	0.000	0.000	0.000
214	A	471	GLY	0	0.050	0.020	21.604	0.003	0.003	0.000	0.000	0.000	0.000
215	A	472	PHE	0	-0.043	-0.017	17.008	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	473	TYR	0	-0.012	-0.023	19.296	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	474	GLU	-1	-0.849	-0.924	21.061	-0.115	-0.115	0.000	0.000	0.000	0.000
218	A	475	GLY	0	0.017	0.020	23.817	0.012	0.012	0.000	0.000	0.000	0.000
219	A	476	ILE	0	-0.038	-0.025	25.616	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	477	MET	0	-0.027	0.007	27.030	0.002	0.002	0.000	0.000	0.000	0.000
221	A	478	LEU	0	0.020	0.002	29.803	0.005	0.005	0.000	0.000	0.000	0.000
222	A	479	VAL	0	-0.002	0.003	30.777	0.006	0.006	0.000	0.000	0.000	0.000
223	A	480	ASP	-1	-0.814	-0.915	33.538	-0.068	-0.068	0.000	0.000	0.000	0.000
224	A	481	GLY	0	-0.034	-0.014	34.494	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	482	PHE	0	-0.027	-0.028	29.843	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	483	LYS	1	0.833	0.935	31.900	0.064	0.064	0.000	0.000	0.000	0.000
227	A	484	GLY	0	0.017	0.011	32.871	0.000	0.000	0.000	0.000	0.000	0.000
228	A	485	GLN	0	-0.022	-0.011	29.197	0.002	0.002	0.000	0.000	0.000	0.000
229	A	486	LYS	1	0.956	0.975	22.828	0.174	0.174	0.000	0.000	0.000	0.000
230	A	487	VAL	0	0.011	0.015	21.366	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	488	GLN	0	-0.044	-0.018	19.647	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	489	ASP	-1	-0.866	-0.933	21.433	-0.192	-0.192	0.000	0.000	0.000	0.000
233	A	490	VAL	0	0.005	0.021	23.776	0.002	0.002	0.000	0.000	0.000	0.000
234	A	491	LYS	1	0.937	0.972	15.506	0.319	0.319	0.000	0.000	0.000	0.000
235	A	492	LYS	1	0.858	0.912	15.953	0.351	0.351	0.000	0.000	0.000	0.000
236	A	493	THR	0	-0.041	-0.030	21.873	0.011	0.011	0.000	0.000	0.000	0.000
237	A	494	ILE	0	0.012	0.010	24.773	0.012	0.012	0.000	0.000	0.000	0.000
238	A	495	GLN	0	-0.039	-0.014	18.293	0.009	0.009	0.000	0.000	0.000	0.000
239	A	496	LYS	1	0.829	0.886	23.510	0.140	0.140	0.000	0.000	0.000	0.000
240	A	497	LYS	1	0.930	0.989	25.823	0.112	0.112	0.000	0.000	0.000	0.000
241	A	498	MET	0	0.059	0.036	24.128	0.008	0.008	0.000	0.000	0.000	0.000
242	A	499	ILE	0	-0.034	0.000	22.324	0.004	0.004	0.000	0.000	0.000	0.000
243	A	500	ASP	-1	-0.819	-0.898	26.908	-0.112	-0.112	0.000	0.000	0.000	0.000
244	A	501	ALA	0	-0.057	-0.017	30.045	0.007	0.007	0.000	0.000	0.000	0.000
245	A	502	GLY	0	-0.005	-0.001	30.121	0.006	0.006	0.000	0.000	0.000	0.000
246	A	503	ASP	-1	-0.858	-0.954	29.147	-0.072	-0.072	0.000	0.000	0.000	0.000
247	A	504	ALA	0	-0.074	-0.047	23.879	0.000	0.000	0.000	0.000	0.000	0.000
248	A	505	LEU	0	-0.007	-0.001	23.116	0.001	0.001	0.000	0.000	0.000	0.000
249	A	506	ILE	0	-0.008	0.000	17.509	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	507	TYR	0	-0.037	-0.033	16.381	0.023	0.023	0.000	0.000	0.000	0.000
251	A	508	MET	0	0.001	0.005	13.779	-0.062	-0.062	0.000	0.000	0.000	0.000
252	A	509	GLU	-1	-0.764	-0.846	9.681	-0.059	-0.059	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:258:ALA)