FMO DATABASE

FMODB ID: J31J9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3315135.646443
FMO2-HF: Nuclear repulsion	3216122.683079
FMO2-HF: Total energy	-99012.963364
FMO2-MP2: Total energy	-99297.660982

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.
-1.345	-0.169	-0.003	-0.591	-0.582	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 : -0.013

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	0.030	0.030	3.874	-1.425	-0.249	-0.003	-0.591	-0.582	0.002
4	A	261	PRO	0	-0.026	-0.006	6.565	0.186	0.186	0.000	0.000	0.000	0.000
5	A	262	GLN	0	-0.013	-0.015	7.494	-0.274	-0.274	0.000	0.000	0.000	0.000
6	A	263	GLU	-1	-0.763	-0.874	9.032	-0.227	-0.227	0.000	0.000	0.000	0.000
7	A	264	TYR	0	-0.067	-0.060	11.171	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	265	THR	0	-0.019	-0.017	14.870	0.012	0.012	0.000	0.000	0.000	0.000
9	A	266	LEU	0	-0.021	-0.021	18.594	0.007	0.007	0.000	0.000	0.000	0.000
10	A	267	LEU	0	0.058	0.026	20.862	0.002	0.002	0.000	0.000	0.000	0.000
11	A	268	LYS	1	0.864	0.940	24.375	0.067	0.067	0.000	0.000	0.000	0.000
12	A	269	LEU	0	0.008	-0.004	26.220	0.001	0.001	0.000	0.000	0.000	0.000
13	A	270	LYS	1	0.923	0.968	29.351	0.040	0.040	0.000	0.000	0.000	0.000
14	A	271	VAL	0	0.004	-0.004	32.762	0.001	0.001	0.000	0.000	0.000	0.000
15	A	272	LEU	0	-0.026	-0.011	34.976	0.000	0.000	0.000	0.000	0.000	0.000
16	A	273	GLU	-1	-0.792	-0.874	38.492	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	274	PRO	0	-0.065	-0.032	41.927	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	275	TYR	0	-0.022	-0.029	38.444	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	276	PRO	0	0.037	0.028	36.769	0.001	0.001	0.000	0.000	0.000	0.000
20	A	277	SER	0	0.034	0.002	40.088	0.000	0.000	0.000	0.000	0.000	0.000
21	A	278	LYS	1	0.867	0.933	37.945	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	279	LEU	0	0.027	0.014	34.831	0.001	0.001	0.000	0.000	0.000	0.000
23	A	280	SER	0	-0.032	-0.028	38.947	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	281	GLY	0	-0.006	-0.009	42.378	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	282	LEU	0	-0.012	-0.004	36.277	0.000	0.000	0.000	0.000	0.000	0.000
26	A	283	LYS	1	0.870	0.923	39.872	0.010	0.010	0.000	0.000	0.000	0.000
27	A	284	GLY	0	-0.025	0.004	42.266	0.001	0.001	0.000	0.000	0.000	0.000
28	A	285	LYS	1	0.830	0.911	36.480	0.013	0.013	0.000	0.000	0.000	0.000
29	A	286	ASN	0	0.000	0.000	34.730	0.001	0.001	0.000	0.000	0.000	0.000
30	A	287	ILE	0	0.027	0.019	32.974	0.001	0.001	0.000	0.000	0.000	0.000
31	A	288	PHE	0	-0.031	-0.007	29.412	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	289	LEU	0	0.038	0.024	28.021	0.003	0.003	0.000	0.000	0.000	0.000
33	A	290	VAL	0	-0.004	0.001	22.843	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	291	ALA	0	0.021	0.032	22.070	0.006	0.006	0.000	0.000	0.000	0.000
35	A	292	ALA	0	0.010	0.014	16.784	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	293	THR	0	0.010	-0.011	17.737	0.005	0.005	0.000	0.000	0.000	0.000
37	A	294	LEU	0	0.018	0.017	11.821	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	295	ARG	1	0.818	0.899	15.796	0.129	0.129	0.000	0.000	0.000	0.000
39	A	296	PRO	0	0.026	0.023	18.728	0.019	0.019	0.000	0.000	0.000	0.000
40	A	297	GLU	-1	-0.745	-0.886	20.769	-0.160	-0.160	0.000	0.000	0.000	0.000
41	A	298	THR	0	-0.003	-0.018	22.380	0.013	0.013	0.000	0.000	0.000	0.000
42	A	299	MET	0	-0.030	0.009	22.131	0.011	0.011	0.000	0.000	0.000	0.000
43	A	300	PHE	0	0.054	0.013	26.087	0.007	0.007	0.000	0.000	0.000	0.000
44	A	301	GLY	0	0.041	0.023	28.484	0.006	0.006	0.000	0.000	0.000	0.000
45	A	302	GLN	0	-0.063	-0.034	26.763	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	303	THR	0	0.027	0.016	29.340	0.002	0.002	0.000	0.000	0.000	0.000
47	A	304	ASN	0	-0.031	-0.008	29.278	0.002	0.002	0.000	0.000	0.000	0.000
48	A	305	CYS	0	-0.045	-0.006	26.491	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	306	TRP	0	-0.028	-0.020	24.568	0.009	0.009	0.000	0.000	0.000	0.000
50	A	307	VAL	0	0.051	0.021	26.153	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	308	ARG	1	0.751	0.840	23.728	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	309	PRO	0	-0.005	-0.013	28.012	0.002	0.002	0.000	0.000	0.000	0.000
53	A	310	ASP	-1	-0.777	-0.880	28.744	0.031	0.031	0.000	0.000	0.000	0.000
54	A	311	MET	0	-0.059	0.004	22.434	0.002	0.002	0.000	0.000	0.000	0.000
55	A	312	LYS	1	0.951	0.970	27.492	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	313	TYR	0	-0.037	-0.047	25.299	0.002	0.002	0.000	0.000	0.000	0.000
57	A	314	ILE	0	-0.050	-0.024	26.865	0.004	0.004	0.000	0.000	0.000	0.000
58	A	315	GLY	0	0.050	0.032	28.598	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	316	PHE	0	0.000	-0.015	24.783	0.005	0.005	0.000	0.000	0.000	0.000
60	A	317	GLU	-1	-0.808	-0.891	30.198	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	318	THR	0	-0.031	-0.035	27.736	0.001	0.001	0.000	0.000	0.000	0.000
62	A	319	VAL	0	-0.020	-0.013	28.213	0.004	0.004	0.000	0.000	0.000	0.000
63	A	320	ASN	0	-0.049	-0.022	30.793	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	321	GLY	0	0.005	0.007	33.240	0.000	0.000	0.000	0.000	0.000	0.000
65	A	322	ASP	-1	-0.801	-0.900	31.319	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	323	ILE	0	-0.028	-0.006	31.408	0.001	0.001	0.000	0.000	0.000	0.000
67	A	324	PHE	0	-0.012	-0.008	25.213	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	325	ILE	0	0.014	0.004	28.302	0.006	0.006	0.000	0.000	0.000	0.000
69	A	326	CYS	0	-0.047	-0.015	22.989	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	327	THR	0	0.055	0.023	21.899	0.005	0.005	0.000	0.000	0.000	0.000
71	A	328	GLN	0	0.036	0.015	23.336	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	329	LYS	1	0.844	0.899	15.709	-0.102	-0.102	0.000	0.000	0.000	0.000
73	A	330	ALA	0	0.021	0.019	19.181	0.001	0.001	0.000	0.000	0.000	0.000
74	A	331	ALA	0	0.062	0.030	20.221	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	332	ARG	1	0.821	0.913	20.405	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	333	ASN	0	-0.018	-0.014	14.991	0.008	0.008	0.000	0.000	0.000	0.000
77	A	334	MET	0	0.015	0.004	18.729	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	335	SER	0	-0.052	-0.030	20.819	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	336	TYR	0	-0.012	0.004	18.959	0.011	0.011	0.000	0.000	0.000	0.000
80	A	337	GLN	0	-0.046	-0.019	15.931	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	338	GLY	0	0.025	0.014	20.224	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	339	PHE	0	0.019	0.007	20.413	0.003	0.003	0.000	0.000	0.000	0.000
83	A	340	THR	0	-0.012	-0.012	24.949	0.002	0.002	0.000	0.000	0.000	0.000
84	A	341	LYS	1	0.870	0.926	27.659	0.010	0.010	0.000	0.000	0.000	0.000
85	A	342	ASP	-1	-0.835	-0.901	29.764	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	343	ASN	0	0.050	0.013	23.451	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	344	GLY	0	0.009	0.007	24.212	0.008	0.008	0.000	0.000	0.000	0.000
88	A	345	VAL	0	-0.016	-0.001	25.114	0.010	0.010	0.000	0.000	0.000	0.000
89	A	346	VAL	0	0.000	-0.007	25.473	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	347	PRO	0	-0.001	0.015	28.499	0.005	0.005	0.000	0.000	0.000	0.000
91	A	348	VAL	0	-0.018	-0.022	30.065	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	349	VAL	0	-0.005	-0.003	32.262	0.000	0.000	0.000	0.000	0.000	0.000
93	A	350	LYS	1	0.821	0.893	33.580	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	351	GLU	-1	-0.840	-0.906	32.379	0.012	0.012	0.000	0.000	0.000	0.000
95	A	352	LEU	0	-0.019	0.002	31.502	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	353	MET	0	0.037	0.017	31.466	0.006	0.006	0.000	0.000	0.000	0.000
97	A	354	GLY	0	0.036	0.004	30.573	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	355	GLU	-1	-0.931	-0.985	31.175	0.008	0.008	0.000	0.000	0.000	0.000
99	A	356	GLU	-1	-0.886	-0.926	34.624	0.007	0.007	0.000	0.000	0.000	0.000
100	A	357	ILE	0	-0.015	-0.012	29.884	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	358	LEU	0	-0.002	0.003	31.938	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	359	GLY	0	0.001	-0.016	34.806	0.001	0.001	0.000	0.000	0.000	0.000
103	A	360	ALA	0	-0.022	-0.005	34.853	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	361	SER	0	0.010	-0.003	35.537	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	362	LEU	0	-0.018	-0.014	30.603	0.000	0.000	0.000	0.000	0.000	0.000
106	A	363	SER	0	0.019	0.006	34.136	0.001	0.001	0.000	0.000	0.000	0.000
107	A	364	ALA	0	-0.021	-0.004	29.275	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	365	PRO	0	0.051	0.019	27.580	0.001	0.001	0.000	0.000	0.000	0.000
109	A	366	LEU	0	-0.028	-0.008	26.920	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	367	THR	0	-0.063	-0.027	30.710	0.002	0.002	0.000	0.000	0.000	0.000
111	A	368	SER	0	0.016	0.009	32.148	0.002	0.002	0.000	0.000	0.000	0.000
112	A	369	TYR	0	-0.078	-0.046	33.660	0.005	0.005	0.000	0.000	0.000	0.000
113	A	370	LYS	1	0.951	0.958	35.311	0.040	0.040	0.000	0.000	0.000	0.000
114	A	371	VAL	0	-0.020	0.001	36.734	0.001	0.001	0.000	0.000	0.000	0.000
115	A	372	ILE	0	-0.011	0.017	30.526	0.000	0.000	0.000	0.000	0.000	0.000
116	A	373	TYR	0	0.014	0.001	34.160	0.002	0.002	0.000	0.000	0.000	0.000
117	A	374	VAL	0	-0.010	0.011	30.430	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	375	LEU	0	-0.013	-0.001	31.043	0.003	0.003	0.000	0.000	0.000	0.000
119	A	376	PRO	0	-0.011	-0.005	30.229	0.000	0.000	0.000	0.000	0.000	0.000
120	A	377	MET	0	0.013	0.005	24.318	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	378	LEU	0	-0.028	-0.022	27.296	0.004	0.004	0.000	0.000	0.000	0.000
122	A	379	THR	0	-0.019	-0.014	23.786	0.005	0.005	0.000	0.000	0.000	0.000
123	A	380	ILE	0	0.017	0.034	21.328	0.001	0.001	0.000	0.000	0.000	0.000
124	A	381	LYS	1	0.883	0.926	15.911	-0.100	-0.100	0.000	0.000	0.000	0.000
125	A	382	GLU	-1	-0.783	-0.871	19.424	0.047	0.047	0.000	0.000	0.000	0.000
126	A	383	ASP	-1	-0.872	-0.920	14.423	0.156	0.156	0.000	0.000	0.000	0.000
127	A	384	LYS	1	0.957	0.983	12.242	0.098	0.098	0.000	0.000	0.000	0.000
128	A	385	GLY	0	0.037	0.023	14.985	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	386	THR	0	0.000	-0.047	16.838	0.016	0.016	0.000	0.000	0.000	0.000
130	A	387	GLY	0	0.043	0.029	20.149	0.006	0.006	0.000	0.000	0.000	0.000
131	A	388	VAL	0	-0.027	0.011	22.136	0.005	0.005	0.000	0.000	0.000	0.000
132	A	389	VAL	0	-0.037	-0.017	20.574	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	390	THR	0	0.059	0.004	21.472	0.007	0.007	0.000	0.000	0.000	0.000
134	A	391	SER	0	-0.009	-0.020	24.141	0.003	0.003	0.000	0.000	0.000	0.000
135	A	392	VAL	0	0.006	-0.008	24.830	0.001	0.001	0.000	0.000	0.000	0.000
136	A	393	PRO	0	-0.005	-0.010	26.048	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	394	SER	0	0.009	-0.016	27.739	0.004	0.004	0.000	0.000	0.000	0.000
138	A	395	ASP	-1	-0.839	-0.891	23.925	-0.088	-0.088	0.000	0.000	0.000	0.000
139	A	396	SER	0	-0.065	-0.037	22.325	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	397	PRO	0	0.042	0.009	21.411	0.007	0.007	0.000	0.000	0.000	0.000
141	A	398	ASP	-1	-0.791	-0.895	21.102	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	399	ASP	-1	-0.750	-0.832	24.208	-0.052	-0.052	0.000	0.000	0.000	0.000
143	A	400	ILE	0	0.006	-0.002	26.488	0.005	0.005	0.000	0.000	0.000	0.000
144	A	401	ALA	0	-0.034	0.001	26.845	0.005	0.005	0.000	0.000	0.000	0.000
145	A	402	ALA	0	0.021	0.000	27.686	0.005	0.005	0.000	0.000	0.000	0.000
146	A	403	LEU	0	0.009	0.006	29.534	0.003	0.003	0.000	0.000	0.000	0.000
147	A	404	ARG	1	0.799	0.865	31.649	0.030	0.030	0.000	0.000	0.000	0.000
148	A	405	ASP	-1	-0.762	-0.864	31.317	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	406	LEU	0	-0.033	-0.018	32.520	0.002	0.002	0.000	0.000	0.000	0.000
150	A	407	LYS	1	0.810	0.913	35.712	0.028	0.028	0.000	0.000	0.000	0.000
151	A	408	LYS	1	0.887	0.951	36.751	0.016	0.016	0.000	0.000	0.000	0.000
152	A	409	LYS	1	0.860	0.926	34.859	0.003	0.003	0.000	0.000	0.000	0.000
153	A	410	GLN	0	0.080	0.038	39.504	0.002	0.002	0.000	0.000	0.000	0.000
154	A	411	ALA	0	0.032	0.009	41.737	0.000	0.000	0.000	0.000	0.000	0.000
155	A	412	LEU	0	-0.052	-0.040	35.870	0.002	0.002	0.000	0.000	0.000	0.000
156	A	413	ARG	1	0.835	0.903	37.387	0.012	0.012	0.000	0.000	0.000	0.000
157	A	414	ALA	0	0.007	0.003	39.053	0.000	0.000	0.000	0.000	0.000	0.000
158	A	415	LYS	1	0.902	0.950	39.089	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	416	TYR	0	-0.004	0.006	35.020	0.001	0.001	0.000	0.000	0.000	0.000
160	A	417	GLY	0	0.008	0.016	38.978	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	418	ILE	0	-0.049	-0.027	35.649	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	419	ARG	1	0.910	0.930	39.913	0.015	0.015	0.000	0.000	0.000	0.000
163	A	420	ASP	-1	-0.755	-0.858	40.829	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	421	ASP	-1	-0.803	-0.894	41.384	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	422	MET	0	-0.082	-0.021	37.382	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	423	VAL	0	-0.020	-0.022	35.561	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	424	LEU	0	-0.025	-0.016	37.598	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	425	PRO	0	-0.030	-0.003	40.100	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	426	PHE	0	-0.021	0.008	35.122	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	427	GLU	-1	-0.824	-0.916	35.589	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	428	PRO	0	-0.017	0.001	31.209	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	429	VAL	0	0.026	0.016	32.366	0.001	0.001	0.000	0.000	0.000	0.000
173	A	430	PRO	0	0.024	0.007	31.269	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	431	VAL	0	-0.045	-0.006	27.564	0.000	0.000	0.000	0.000	0.000	0.000
175	A	432	ILE	0	-0.018	-0.022	24.178	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	433	GLU	-1	-0.792	-0.870	28.449	-0.063	-0.063	0.000	0.000	0.000	0.000
177	A	434	ILE	0	0.017	-0.006	24.528	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	435	PRO	0	0.012	0.000	27.150	0.007	0.007	0.000	0.000	0.000	0.000
179	A	436	GLY	0	-0.024	0.006	28.593	0.004	0.004	0.000	0.000	0.000	0.000
180	A	437	PHE	0	-0.048	-0.025	25.260	0.003	0.003	0.000	0.000	0.000	0.000
181	A	438	GLY	0	0.047	0.031	29.942	0.004	0.004	0.000	0.000	0.000	0.000
182	A	439	ASN	0	-0.071	-0.077	30.007	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	440	LEU	0	-0.022	-0.008	30.365	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	441	SER	0	0.010	0.007	26.037	0.004	0.004	0.000	0.000	0.000	0.000
185	A	442	ALA	0	0.036	0.019	24.869	0.001	0.001	0.000	0.000	0.000	0.000
186	A	443	VAL	0	-0.006	-0.006	26.500	0.007	0.007	0.000	0.000	0.000	0.000
187	A	444	THR	0	0.003	-0.001	30.091	0.004	0.004	0.000	0.000	0.000	0.000
188	A	445	ILE	0	0.042	0.030	24.264	0.004	0.004	0.000	0.000	0.000	0.000
189	A	446	CYS	0	-0.041	-0.020	27.294	0.005	0.005	0.000	0.000	0.000	0.000
190	A	447	ASP	-1	-0.827	-0.869	29.157	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	448	GLU	-1	-0.877	-0.941	28.849	-0.044	-0.044	0.000	0.000	0.000	0.000
192	A	449	LEU	0	-0.049	-0.016	25.621	0.004	0.004	0.000	0.000	0.000	0.000
193	A	450	LYS	1	0.842	0.932	30.055	0.025	0.025	0.000	0.000	0.000	0.000
194	A	451	ILE	0	0.002	0.014	26.447	0.004	0.004	0.000	0.000	0.000	0.000
195	A	452	GLN	0	-0.091	-0.061	30.692	0.000	0.000	0.000	0.000	0.000	0.000
196	A	453	SER	0	-0.075	-0.046	30.469	0.001	0.001	0.000	0.000	0.000	0.000
197	A	454	GLN	0	0.032	-0.021	26.920	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	455	ASN	0	-0.039	-0.026	25.744	0.004	0.004	0.000	0.000	0.000	0.000
199	A	456	ASP	-1	-0.735	-0.824	27.087	0.002	0.002	0.000	0.000	0.000	0.000
200	A	457	ARG	1	0.920	0.939	21.884	-0.034	-0.034	0.000	0.000	0.000	0.000
201	A	458	GLU	-1	-0.901	-0.940	21.880	0.016	0.016	0.000	0.000	0.000	0.000
202	A	459	LYS	1	0.857	0.923	22.725	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	460	LEU	0	-0.020	-0.017	22.375	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	461	ALA	0	-0.034	-0.015	18.447	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	462	GLU	-1	-0.801	-0.913	19.335	-0.047	-0.047	0.000	0.000	0.000	0.000
206	A	463	ALA	0	0.023	0.003	21.600	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	464	LYS	1	0.806	0.865	17.264	0.036	0.036	0.000	0.000	0.000	0.000
208	A	465	GLU	-1	-0.953	-0.960	15.728	-0.114	-0.114	0.000	0.000	0.000	0.000
209	A	466	LYS	1	0.812	0.924	18.384	0.034	0.034	0.000	0.000	0.000	0.000
210	A	467	ILE	0	-0.006	-0.008	20.789	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	468	TYR	0	-0.056	-0.026	15.461	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	469	LEU	0	0.045	0.029	15.379	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	470	LYS	1	0.874	0.924	17.616	0.096	0.096	0.000	0.000	0.000	0.000
214	A	471	GLY	0	0.047	0.011	21.356	0.002	0.002	0.000	0.000	0.000	0.000
215	A	472	PHE	0	-0.021	-0.011	16.936	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	473	TYR	0	0.011	-0.012	19.146	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	474	GLU	-1	-0.833	-0.915	20.993	-0.107	-0.107	0.000	0.000	0.000	0.000
218	A	475	GLY	0	0.001	0.019	23.669	0.011	0.011	0.000	0.000	0.000	0.000
219	A	476	ILE	0	-0.033	-0.017	25.388	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	477	MET	0	-0.017	0.001	26.534	0.002	0.002	0.000	0.000	0.000	0.000
221	A	478	LEU	0	0.012	0.000	29.386	0.005	0.005	0.000	0.000	0.000	0.000
222	A	479	VAL	0	0.003	0.009	30.055	0.006	0.006	0.000	0.000	0.000	0.000
223	A	480	ASP	-1	-0.808	-0.913	32.999	-0.064	-0.064	0.000	0.000	0.000	0.000
224	A	481	GLY	0	-0.027	-0.015	33.977	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	482	PHE	0	0.018	-0.001	28.806	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	483	LYS	1	0.811	0.908	31.542	0.058	0.058	0.000	0.000	0.000	0.000
227	A	484	GLY	0	0.025	0.019	32.667	0.001	0.001	0.000	0.000	0.000	0.000
228	A	485	GLN	0	-0.015	-0.001	29.074	0.000	0.000	0.000	0.000	0.000	0.000
229	A	486	LYS	1	0.856	0.938	22.520	0.169	0.169	0.000	0.000	0.000	0.000
230	A	487	VAL	0	-0.006	-0.003	21.084	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	488	GLN	0	-0.047	-0.032	19.541	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	489	ASP	-1	-0.836	-0.905	20.709	-0.195	-0.195	0.000	0.000	0.000	0.000
233	A	490	VAL	0	0.011	0.013	23.273	0.001	0.001	0.000	0.000	0.000	0.000
234	A	491	LYS	1	0.926	0.978	15.118	0.290	0.290	0.000	0.000	0.000	0.000
235	A	492	LYS	1	0.844	0.893	15.973	0.330	0.330	0.000	0.000	0.000	0.000
236	A	493	THR	0	-0.026	-0.024	21.491	0.012	0.012	0.000	0.000	0.000	0.000
237	A	494	ILE	0	0.020	0.022	24.376	0.009	0.009	0.000	0.000	0.000	0.000
238	A	495	GLN	0	-0.016	-0.010	17.663	0.009	0.009	0.000	0.000	0.000	0.000
239	A	496	LYS	1	0.814	0.880	22.972	0.131	0.131	0.000	0.000	0.000	0.000
240	A	497	LYS	1	0.895	0.957	25.088	0.107	0.107	0.000	0.000	0.000	0.000
241	A	498	MET	0	0.028	0.020	23.555	0.009	0.009	0.000	0.000	0.000	0.000
242	A	499	ILE	0	-0.040	-0.011	21.678	0.004	0.004	0.000	0.000	0.000	0.000
243	A	500	ASP	-1	-0.817	-0.893	26.305	-0.106	-0.106	0.000	0.000	0.000	0.000
244	A	501	ALA	0	-0.032	-0.005	29.522	0.007	0.007	0.000	0.000	0.000	0.000
245	A	502	GLY	0	-0.011	0.002	29.411	0.006	0.006	0.000	0.000	0.000	0.000
246	A	503	ASP	-1	-0.867	-0.943	28.516	-0.066	-0.066	0.000	0.000	0.000	0.000
247	A	504	ALA	0	-0.085	-0.052	23.558	0.001	0.001	0.000	0.000	0.000	0.000
248	A	505	LEU	0	-0.004	0.003	22.355	0.002	0.002	0.000	0.000	0.000	0.000
249	A	506	ILE	0	-0.004	-0.005	16.807	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	507	TYR	0	-0.043	-0.042	15.499	0.026	0.026	0.000	0.000	0.000	0.000
251	A	508	MET	0	0.000	0.013	13.099	-0.066	-0.066	0.000	0.000	0.000	0.000
252	A	509	GLU	-1	-0.741	-0.818	8.785	-0.025	-0.025	0.000	0.000	0.000	0.000

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