FMO DATABASE

FMODB ID: 82L3Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3300493.682309
FMO2-HF: Nuclear repulsion	3201483.84103
FMO2-HF: Total energy	-99009.841279
FMO2-MP2: Total energy	-99294.351964

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.
-1.607	-0.413	-0.011	-0.642	-0.542	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 : -0.013 / q_NPA : -0.011

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	0.032	0.031	3.885	-2.077	-0.883	-0.011	-0.642	-0.542	0.002
4	A	261	PRO	0	-0.027	0.003	6.909	0.297	0.297	0.000	0.000	0.000	0.000
5	A	262	GLN	0	0.012	-0.025	8.192	0.002	0.002	0.000	0.000	0.000	0.000
6	A	263	GLU	-1	-0.913	-0.975	9.648	-0.100	-0.100	0.000	0.000	0.000	0.000
7	A	264	TYR	0	-0.033	-0.014	11.284	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	265	THR	0	-0.021	-0.019	15.466	0.023	0.023	0.000	0.000	0.000	0.000
9	A	266	LEU	0	-0.028	-0.025	19.182	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	267	LEU	0	0.035	0.006	21.333	0.012	0.012	0.000	0.000	0.000	0.000
11	A	268	LYS	1	0.890	0.956	24.680	0.060	0.060	0.000	0.000	0.000	0.000
12	A	269	LEU	0	0.015	0.005	27.235	0.005	0.005	0.000	0.000	0.000	0.000
13	A	270	LYS	1	0.962	0.997	30.139	0.044	0.044	0.000	0.000	0.000	0.000
14	A	271	VAL	0	-0.002	-0.013	33.394	0.000	0.000	0.000	0.000	0.000	0.000
15	A	272	LEU	0	-0.034	-0.013	35.554	0.003	0.003	0.000	0.000	0.000	0.000
16	A	273	GLU	-1	-0.879	-0.943	38.946	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	274	PRO	0	-0.042	-0.018	42.348	0.000	0.000	0.000	0.000	0.000	0.000
18	A	275	TYR	0	-0.031	-0.023	39.554	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	276	PRO	0	0.057	0.031	37.426	0.002	0.002	0.000	0.000	0.000	0.000
20	A	277	SER	0	0.008	-0.008	40.636	0.000	0.000	0.000	0.000	0.000	0.000
21	A	278	LYS	1	0.955	0.984	38.278	0.043	0.043	0.000	0.000	0.000	0.000
22	A	279	LEU	0	0.016	0.005	35.382	0.001	0.001	0.000	0.000	0.000	0.000
23	A	280	SER	0	-0.011	-0.005	39.369	0.002	0.002	0.000	0.000	0.000	0.000
24	A	281	GLY	0	-0.011	-0.011	42.474	0.001	0.001	0.000	0.000	0.000	0.000
25	A	282	LEU	0	-0.017	-0.001	36.669	0.001	0.001	0.000	0.000	0.000	0.000
26	A	283	LYS	1	0.974	0.990	40.546	0.031	0.031	0.000	0.000	0.000	0.000
27	A	284	GLY	0	-0.040	-0.006	42.831	0.002	0.002	0.000	0.000	0.000	0.000
28	A	285	LYS	1	0.957	0.981	38.149	0.031	0.031	0.000	0.000	0.000	0.000
29	A	286	ASN	0	-0.010	-0.005	35.574	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	287	ILE	0	0.049	0.029	33.280	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	288	PHE	0	0.003	0.003	29.739	0.000	0.000	0.000	0.000	0.000	0.000
32	A	289	LEU	0	0.023	0.011	28.465	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	290	VAL	0	0.033	0.020	23.316	0.000	0.000	0.000	0.000	0.000	0.000
34	A	291	ALA	0	0.021	0.046	22.213	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	292	ALA	0	0.018	0.017	17.235	0.003	0.003	0.000	0.000	0.000	0.000
36	A	293	THR	0	0.003	-0.011	17.832	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	294	LEU	0	0.003	0.009	11.859	0.000	0.000	0.000	0.000	0.000	0.000
38	A	295	ARG	1	0.797	0.878	16.129	0.164	0.164	0.000	0.000	0.000	0.000
39	A	296	PRO	0	0.041	0.031	19.165	0.012	0.012	0.000	0.000	0.000	0.000
40	A	297	GLU	-1	-0.731	-0.871	21.094	-0.139	-0.139	0.000	0.000	0.000	0.000
41	A	298	THR	0	-0.005	-0.015	22.633	0.010	0.010	0.000	0.000	0.000	0.000
42	A	299	MET	0	-0.052	-0.006	22.324	0.004	0.004	0.000	0.000	0.000	0.000
43	A	300	PHE	0	0.073	0.023	26.297	0.006	0.006	0.000	0.000	0.000	0.000
44	A	301	GLY	0	0.009	0.010	28.723	0.006	0.006	0.000	0.000	0.000	0.000
45	A	302	GLN	0	-0.013	-0.012	27.360	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	303	THR	0	0.024	-0.021	29.740	0.005	0.005	0.000	0.000	0.000	0.000
47	A	304	ASN	0	-0.048	-0.006	29.988	0.005	0.005	0.000	0.000	0.000	0.000
48	A	305	CYS	0	-0.026	0.003	28.143	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	306	TRP	0	-0.026	0.007	25.158	0.008	0.008	0.000	0.000	0.000	0.000
50	A	307	VAL	0	0.044	0.019	26.767	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	308	ARG	1	0.901	0.966	25.207	0.104	0.104	0.000	0.000	0.000	0.000
52	A	309	PRO	0	-0.033	-0.026	28.605	0.001	0.001	0.000	0.000	0.000	0.000
53	A	310	ASP	-1	-0.834	-0.918	29.432	-0.075	-0.075	0.000	0.000	0.000	0.000
54	A	311	MET	0	-0.092	-0.029	22.662	0.000	0.000	0.000	0.000	0.000	0.000
55	A	312	LYS	1	0.998	0.995	28.010	0.067	0.067	0.000	0.000	0.000	0.000
56	A	313	TYR	0	-0.060	-0.033	25.884	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	314	ILE	0	-0.018	-0.008	28.107	0.005	0.005	0.000	0.000	0.000	0.000
58	A	315	GLY	0	0.020	0.019	29.407	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	316	PHE	0	-0.015	-0.031	25.474	0.003	0.003	0.000	0.000	0.000	0.000
60	A	317	GLU	-1	-0.939	-0.969	30.860	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	318	THR	0	-0.048	-0.038	28.328	0.001	0.001	0.000	0.000	0.000	0.000
62	A	319	VAL	0	-0.001	-0.006	28.649	0.004	0.004	0.000	0.000	0.000	0.000
63	A	320	ASN	0	-0.061	-0.043	31.183	0.002	0.002	0.000	0.000	0.000	0.000
64	A	321	GLY	0	-0.012	0.010	33.554	0.001	0.001	0.000	0.000	0.000	0.000
65	A	322	ASP	-1	-0.872	-0.926	31.992	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	323	ILE	0	-0.034	-0.019	31.854	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	324	PHE	0	-0.015	-0.001	26.114	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	325	ILE	0	-0.001	-0.003	28.861	0.003	0.003	0.000	0.000	0.000	0.000
69	A	326	CYS	0	-0.053	-0.025	23.633	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	327	THR	0	0.043	0.024	22.340	0.008	0.008	0.000	0.000	0.000	0.000
71	A	328	GLN	0	0.072	0.036	24.168	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	329	LYS	1	0.949	0.974	15.948	0.192	0.192	0.000	0.000	0.000	0.000
73	A	330	ALA	0	0.041	0.018	19.597	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	331	ALA	0	0.046	0.025	20.676	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	332	ARG	1	0.903	0.965	20.608	0.060	0.060	0.000	0.000	0.000	0.000
76	A	333	ASN	0	0.008	0.013	15.414	0.019	0.019	0.000	0.000	0.000	0.000
77	A	334	MET	0	0.011	0.014	19.151	0.007	0.007	0.000	0.000	0.000	0.000
78	A	335	SER	0	-0.088	-0.058	21.282	0.012	0.012	0.000	0.000	0.000	0.000
79	A	336	TYR	0	-0.029	-0.022	19.556	0.011	0.011	0.000	0.000	0.000	0.000
80	A	337	GLN	0	-0.028	-0.016	16.669	0.003	0.003	0.000	0.000	0.000	0.000
81	A	338	GLY	0	0.018	0.013	20.825	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	339	PHE	0	0.001	-0.005	21.228	0.001	0.001	0.000	0.000	0.000	0.000
83	A	340	THR	0	-0.003	-0.009	25.367	0.000	0.000	0.000	0.000	0.000	0.000
84	A	341	LYS	1	0.960	0.985	28.108	0.018	0.018	0.000	0.000	0.000	0.000
85	A	342	ASP	-1	-0.880	-0.933	30.071	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	343	ASN	0	0.031	-0.001	23.171	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	344	GLY	0	-0.005	-0.003	24.546	0.004	0.004	0.000	0.000	0.000	0.000
88	A	345	VAL	0	-0.035	-0.016	25.387	0.001	0.001	0.000	0.000	0.000	0.000
89	A	346	VAL	0	-0.019	-0.013	25.815	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	347	PRO	0	0.019	0.016	28.848	0.001	0.001	0.000	0.000	0.000	0.000
91	A	348	VAL	0	-0.004	-0.001	30.327	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	349	VAL	0	-0.023	-0.006	32.701	0.003	0.003	0.000	0.000	0.000	0.000
93	A	350	LYS	1	0.897	0.936	34.112	0.042	0.042	0.000	0.000	0.000	0.000
94	A	351	GLU	-1	-0.906	-0.937	32.915	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	352	LEU	0	-0.042	-0.023	32.195	0.002	0.002	0.000	0.000	0.000	0.000
96	A	353	MET	0	0.034	0.016	32.197	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	354	GLY	0	0.028	0.007	31.305	0.000	0.000	0.000	0.000	0.000	0.000
98	A	355	GLU	-1	-0.935	-0.992	31.904	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	356	GLU	-1	-0.934	-0.971	35.353	-0.048	-0.048	0.000	0.000	0.000	0.000
100	A	357	ILE	0	-0.027	-0.013	30.677	0.003	0.003	0.000	0.000	0.000	0.000
101	A	358	LEU	0	-0.034	-0.007	32.860	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	359	GLY	0	0.007	-0.001	35.356	0.003	0.003	0.000	0.000	0.000	0.000
103	A	360	ALA	0	-0.026	-0.012	35.241	0.003	0.003	0.000	0.000	0.000	0.000
104	A	361	SER	0	0.017	0.003	36.157	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	362	LEU	0	0.009	-0.002	31.254	0.000	0.000	0.000	0.000	0.000	0.000
106	A	363	SER	0	0.009	-0.026	34.596	0.002	0.002	0.000	0.000	0.000	0.000
107	A	364	ALA	0	-0.036	0.020	29.859	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	365	PRO	0	0.075	0.038	28.351	0.003	0.003	0.000	0.000	0.000	0.000
109	A	366	LEU	0	-0.048	-0.008	27.504	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	367	THR	0	-0.046	-0.039	31.153	0.005	0.005	0.000	0.000	0.000	0.000
111	A	368	SER	0	-0.005	0.005	32.554	0.003	0.003	0.000	0.000	0.000	0.000
112	A	369	TYR	0	-0.038	-0.024	34.518	0.006	0.006	0.000	0.000	0.000	0.000
113	A	370	LYS	1	0.957	0.964	35.967	0.039	0.039	0.000	0.000	0.000	0.000
114	A	371	VAL	0	-0.018	-0.004	37.308	0.000	0.000	0.000	0.000	0.000	0.000
115	A	372	ILE	0	-0.010	0.019	31.027	0.000	0.000	0.000	0.000	0.000	0.000
116	A	373	TYR	0	0.029	0.004	35.038	0.002	0.002	0.000	0.000	0.000	0.000
117	A	374	VAL	0	-0.013	0.003	31.381	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	375	LEU	0	-0.015	-0.001	31.535	0.004	0.004	0.000	0.000	0.000	0.000
119	A	376	PRO	0	0.013	0.003	30.829	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	377	MET	0	0.016	0.004	24.862	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	378	LEU	0	-0.014	-0.013	28.090	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	379	THR	0	-0.078	-0.038	24.107	0.002	0.002	0.000	0.000	0.000	0.000
123	A	380	ILE	0	0.057	0.039	21.612	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	381	LYS	1	0.924	0.944	18.248	0.189	0.189	0.000	0.000	0.000	0.000
125	A	382	GLU	-1	-0.928	-0.959	19.593	-0.124	-0.124	0.000	0.000	0.000	0.000
126	A	383	ASP	-1	-0.986	-0.993	14.161	-0.279	-0.279	0.000	0.000	0.000	0.000
127	A	384	LYS	1	0.987	0.991	13.229	0.299	0.299	0.000	0.000	0.000	0.000
128	A	385	GLY	0	-0.030	-0.015	14.954	0.028	0.028	0.000	0.000	0.000	0.000
129	A	386	THR	0	0.002	-0.049	17.262	0.006	0.006	0.000	0.000	0.000	0.000
130	A	387	GLY	0	0.033	0.018	20.684	0.015	0.015	0.000	0.000	0.000	0.000
131	A	388	VAL	0	-0.006	0.003	22.745	0.007	0.007	0.000	0.000	0.000	0.000
132	A	389	VAL	0	-0.045	-0.023	21.253	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	390	THR	0	0.015	-0.012	21.623	0.015	0.015	0.000	0.000	0.000	0.000
134	A	391	SER	0	0.019	0.004	24.186	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	392	VAL	0	0.021	0.016	25.212	0.009	0.009	0.000	0.000	0.000	0.000
136	A	393	PRO	0	-0.013	0.005	26.048	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	394	SER	0	0.040	0.007	28.310	0.001	0.001	0.000	0.000	0.000	0.000
138	A	395	ASP	-1	-0.833	-0.957	24.310	-0.101	-0.101	0.000	0.000	0.000	0.000
139	A	396	SER	0	-0.056	-0.017	22.482	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	397	PRO	0	0.061	0.006	21.882	0.008	0.008	0.000	0.000	0.000	0.000
141	A	398	ASP	-1	-0.856	-0.944	20.990	-0.160	-0.160	0.000	0.000	0.000	0.000
142	A	399	ASP	-1	-0.802	-0.898	24.311	-0.123	-0.123	0.000	0.000	0.000	0.000
143	A	400	ILE	0	-0.024	-0.001	26.668	0.008	0.008	0.000	0.000	0.000	0.000
144	A	401	ALA	0	-0.036	0.005	27.350	0.006	0.006	0.000	0.000	0.000	0.000
145	A	402	ALA	0	0.058	0.020	27.897	0.006	0.006	0.000	0.000	0.000	0.000
146	A	403	LEU	0	0.012	0.003	29.784	0.007	0.007	0.000	0.000	0.000	0.000
147	A	404	ARG	1	0.809	0.874	32.341	0.080	0.080	0.000	0.000	0.000	0.000
148	A	405	ASP	-1	-0.793	-0.902	32.150	-0.075	-0.075	0.000	0.000	0.000	0.000
149	A	406	LEU	0	-0.059	-0.029	33.154	0.005	0.005	0.000	0.000	0.000	0.000
150	A	407	LYS	1	0.864	0.932	36.067	0.065	0.065	0.000	0.000	0.000	0.000
151	A	408	LYS	1	0.869	0.960	36.301	0.065	0.065	0.000	0.000	0.000	0.000
152	A	409	LYS	1	0.962	0.980	37.416	0.062	0.062	0.000	0.000	0.000	0.000
153	A	410	GLN	0	0.057	0.027	39.924	0.000	0.000	0.000	0.000	0.000	0.000
154	A	411	ALA	0	0.053	0.019	42.161	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	412	LEU	0	-0.049	-0.048	36.870	0.000	0.000	0.000	0.000	0.000	0.000
156	A	413	ARG	1	0.963	0.997	37.843	0.048	0.048	0.000	0.000	0.000	0.000
157	A	414	ALA	0	0.010	-0.002	39.478	0.000	0.000	0.000	0.000	0.000	0.000
158	A	415	LYS	1	0.864	0.944	39.092	0.054	0.054	0.000	0.000	0.000	0.000
159	A	416	TYR	0	0.037	0.013	34.602	0.000	0.000	0.000	0.000	0.000	0.000
160	A	417	GLY	0	-0.018	0.022	39.148	0.000	0.000	0.000	0.000	0.000	0.000
161	A	418	ILE	0	-0.007	-0.012	36.087	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	419	ARG	1	0.948	0.958	40.438	0.043	0.043	0.000	0.000	0.000	0.000
163	A	420	ASP	-1	-0.833	-0.932	41.173	-0.046	-0.046	0.000	0.000	0.000	0.000
164	A	421	ASP	-1	-0.910	-0.973	42.099	-0.042	-0.042	0.000	0.000	0.000	0.000
165	A	422	MET	0	-0.057	0.001	37.995	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	423	VAL	0	-0.009	-0.008	36.324	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	424	LEU	0	-0.031	-0.025	37.912	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	425	PRO	0	-0.012	0.009	40.350	0.000	0.000	0.000	0.000	0.000	0.000
169	A	426	PHE	0	-0.028	0.007	35.576	0.000	0.000	0.000	0.000	0.000	0.000
170	A	427	GLU	-1	-0.907	-0.955	36.521	-0.059	-0.059	0.000	0.000	0.000	0.000
171	A	428	PRO	0	-0.019	-0.006	31.861	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	429	VAL	0	0.027	0.022	32.404	0.004	0.004	0.000	0.000	0.000	0.000
173	A	430	PRO	0	-0.007	-0.019	31.630	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	431	VAL	0	-0.023	0.015	27.834	0.003	0.003	0.000	0.000	0.000	0.000
175	A	432	ILE	0	-0.004	-0.027	24.614	0.002	0.002	0.000	0.000	0.000	0.000
176	A	433	GLU	-1	-0.942	-0.959	28.685	-0.063	-0.063	0.000	0.000	0.000	0.000
177	A	434	ILE	0	-0.023	-0.012	24.647	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	435	PRO	0	0.045	0.013	27.106	0.002	0.002	0.000	0.000	0.000	0.000
179	A	436	GLY	0	-0.087	-0.044	28.553	0.003	0.003	0.000	0.000	0.000	0.000
180	A	437	PHE	0	-0.008	-0.006	25.564	0.000	0.000	0.000	0.000	0.000	0.000
181	A	438	GLY	0	0.064	0.050	30.497	0.001	0.001	0.000	0.000	0.000	0.000
182	A	439	ASN	0	0.022	-0.005	30.254	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	440	LEU	0	-0.010	0.000	30.318	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	441	SER	0	0.061	0.028	26.852	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	442	ALA	0	-0.010	0.022	25.962	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	443	VAL	0	-0.015	-0.034	26.989	0.001	0.001	0.000	0.000	0.000	0.000
187	A	444	THR	0	0.007	0.004	30.484	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	445	ILE	0	0.070	0.063	24.538	0.001	0.001	0.000	0.000	0.000	0.000
189	A	446	CYS	0	-0.041	-0.023	28.177	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	447	ASP	-1	-0.863	-0.897	29.212	-0.066	-0.066	0.000	0.000	0.000	0.000
191	A	448	GLU	-1	-0.963	-0.982	30.242	-0.075	-0.075	0.000	0.000	0.000	0.000
192	A	449	LEU	0	-0.038	-0.029	25.522	0.003	0.003	0.000	0.000	0.000	0.000
193	A	450	LYS	1	0.851	0.936	29.971	0.064	0.064	0.000	0.000	0.000	0.000
194	A	451	ILE	0	-0.014	0.001	26.539	0.000	0.000	0.000	0.000	0.000	0.000
195	A	452	GLN	0	-0.078	-0.038	30.851	0.002	0.002	0.000	0.000	0.000	0.000
196	A	453	SER	0	-0.046	-0.030	30.714	0.001	0.001	0.000	0.000	0.000	0.000
197	A	454	GLN	0	0.021	-0.003	27.095	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	455	ASN	0	-0.113	-0.056	26.202	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	456	ASP	-1	-0.759	-0.857	27.264	-0.085	-0.085	0.000	0.000	0.000	0.000
200	A	457	ARG	1	0.949	0.946	21.913	0.125	0.125	0.000	0.000	0.000	0.000
201	A	458	GLU	-1	-0.919	-0.961	21.745	-0.123	-0.123	0.000	0.000	0.000	0.000
202	A	459	LYS	1	0.972	0.999	22.831	0.081	0.081	0.000	0.000	0.000	0.000
203	A	460	LEU	0	-0.020	-0.016	22.425	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	461	ALA	0	-0.066	-0.022	18.643	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	462	GLU	-1	-0.878	-0.943	19.332	-0.123	-0.123	0.000	0.000	0.000	0.000
206	A	463	ALA	0	0.034	0.001	21.580	0.003	0.003	0.000	0.000	0.000	0.000
207	A	464	LYS	1	0.816	0.885	17.445	0.200	0.200	0.000	0.000	0.000	0.000
208	A	465	GLU	-1	-0.954	-0.964	16.188	-0.233	-0.233	0.000	0.000	0.000	0.000
209	A	466	LYS	1	0.919	0.978	18.529	0.103	0.103	0.000	0.000	0.000	0.000
210	A	467	ILE	0	0.002	-0.002	20.872	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	468	TYR	0	-0.018	-0.005	16.355	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	469	LEU	0	0.035	0.015	15.171	0.000	0.000	0.000	0.000	0.000	0.000
213	A	470	LYS	1	0.947	0.988	17.923	0.100	0.100	0.000	0.000	0.000	0.000
214	A	471	GLY	0	0.060	0.028	21.553	0.010	0.010	0.000	0.000	0.000	0.000
215	A	472	PHE	0	-0.060	-0.025	17.176	0.005	0.005	0.000	0.000	0.000	0.000
216	A	473	TYR	0	-0.023	-0.031	19.288	0.011	0.011	0.000	0.000	0.000	0.000
217	A	474	GLU	-1	-0.944	-0.987	20.993	-0.079	-0.079	0.000	0.000	0.000	0.000
218	A	475	GLY	0	0.004	0.015	23.752	0.007	0.007	0.000	0.000	0.000	0.000
219	A	476	ILE	0	-0.038	-0.024	25.551	0.004	0.004	0.000	0.000	0.000	0.000
220	A	477	MET	0	-0.027	0.002	27.008	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	478	LEU	0	0.009	-0.005	29.731	0.006	0.006	0.000	0.000	0.000	0.000
222	A	479	VAL	0	-0.022	-0.003	30.874	0.004	0.004	0.000	0.000	0.000	0.000
223	A	480	ASP	-1	-0.872	-0.954	33.469	-0.043	-0.043	0.000	0.000	0.000	0.000
224	A	481	GLY	0	-0.057	-0.025	34.420	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	482	PHE	0	-0.053	-0.039	30.756	0.001	0.001	0.000	0.000	0.000	0.000
226	A	483	LYS	1	0.950	0.997	31.824	0.040	0.040	0.000	0.000	0.000	0.000
227	A	484	GLY	0	0.007	0.009	32.795	0.003	0.003	0.000	0.000	0.000	0.000
228	A	485	GLN	0	-0.032	-0.007	29.080	0.005	0.005	0.000	0.000	0.000	0.000
229	A	486	LYS	1	1.010	1.001	24.684	0.056	0.056	0.000	0.000	0.000	0.000
230	A	487	VAL	0	0.016	0.017	21.271	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	488	GLN	0	-0.035	-0.012	19.497	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	489	ASP	-1	-0.904	-0.958	21.420	-0.066	-0.066	0.000	0.000	0.000	0.000
233	A	490	VAL	0	0.007	0.014	23.763	0.004	0.004	0.000	0.000	0.000	0.000
234	A	491	LYS	1	1.008	1.010	15.436	0.214	0.214	0.000	0.000	0.000	0.000
235	A	492	LYS	1	0.950	0.964	16.147	0.107	0.107	0.000	0.000	0.000	0.000
236	A	493	THR	0	-0.046	-0.032	21.854	0.006	0.006	0.000	0.000	0.000	0.000
237	A	494	ILE	0	0.033	0.026	24.599	0.006	0.006	0.000	0.000	0.000	0.000
238	A	495	GLN	0	-0.021	0.011	18.458	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	496	LYS	1	0.968	0.963	23.435	0.048	0.048	0.000	0.000	0.000	0.000
240	A	497	LYS	1	0.962	1.010	25.746	0.054	0.054	0.000	0.000	0.000	0.000
241	A	498	MET	0	0.052	0.030	24.055	0.003	0.003	0.000	0.000	0.000	0.000
242	A	499	ILE	0	-0.036	0.000	22.341	0.001	0.001	0.000	0.000	0.000	0.000
243	A	500	ASP	-1	-0.912	-0.958	26.840	-0.041	-0.041	0.000	0.000	0.000	0.000
244	A	501	ALA	0	-0.083	-0.034	29.973	0.005	0.005	0.000	0.000	0.000	0.000
245	A	502	GLY	0	-0.013	-0.006	30.059	0.001	0.001	0.000	0.000	0.000	0.000
246	A	503	ASP	-1	-0.880	-0.958	29.242	-0.061	-0.061	0.000	0.000	0.000	0.000
247	A	504	ALA	0	-0.074	-0.050	23.805	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	505	LEU	0	-0.021	-0.009	22.997	0.009	0.009	0.000	0.000	0.000	0.000
249	A	506	ILE	0	0.001	0.011	17.415	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	507	TYR	0	-0.041	-0.014	16.556	0.021	0.021	0.000	0.000	0.000	0.000
251	A	508	MET	0	0.004	0.008	13.726	-0.054	-0.054	0.000	0.000	0.000	0.000
252	A	509	GLU	-1	-0.809	-0.895	9.667	-0.284	-0.284	0.000	0.000	0.000	0.000

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