FMO DATABASE

FMODB ID: N997Q

Calculation Name: 4X5O-B-Xray372

Preferred Name: Histidyl-tRNA synthetase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4X5O

Chain ID: B

ChEMBL ID: CHEMBL4002

UniProt ID: P12081

Base Structure: X-ray

Registration Date: 2023-06-21

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	354
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5298766.544884
FMO2-HF: Nuclear repulsion	5156931.02133
FMO2-HF: Total energy	-141835.523554
FMO2-MP2: Total energy	-142249.919368

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(B:54:PHE)

Summations of interaction energy for fragment #1(B:54:PHE)

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.
-6.73	-3.674	6.656	-3.676	-6.037	0.014

Interaction energy analysis for fragmet #1(B:54:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : -0.001

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	B	56	LEU	0	-0.017	0.012	1.922	-7.069	-4.325	6.646	-3.642	-5.749	0.014
4	B	57	LYS	1	0.923	0.954	3.874	0.567	0.879	0.010	-0.034	-0.288	0.000
5	B	58	THR	0	-0.031	-0.050	7.559	-0.179	-0.179	0.000	0.000	0.000	0.000
6	B	59	PRO	0	0.068	0.018	10.567	0.057	0.057	0.000	0.000	0.000	0.000
7	B	60	LYS	1	0.943	0.957	13.298	0.216	0.216	0.000	0.000	0.000	0.000
8	B	61	GLY	0	0.061	0.030	15.301	0.005	0.005	0.000	0.000	0.000	0.000
9	B	62	THR	0	0.041	0.037	14.556	0.005	0.005	0.000	0.000	0.000	0.000
10	B	63	ARG	1	0.939	1.017	13.260	0.187	0.187	0.000	0.000	0.000	0.000
11	B	64	ASP	-1	-0.859	-0.916	10.889	-0.384	-0.384	0.000	0.000	0.000	0.000
12	B	65	TYR	0	-0.029	-0.032	14.083	0.024	0.024	0.000	0.000	0.000	0.000
13	B	66	SER	0	-0.015	-0.030	14.433	0.004	0.004	0.000	0.000	0.000	0.000
14	B	67	PRO	0	0.058	0.001	15.930	0.015	0.015	0.000	0.000	0.000	0.000
15	B	68	ARG	1	1.005	1.005	18.463	0.125	0.125	0.000	0.000	0.000	0.000
16	B	69	GLN	0	0.048	0.054	16.174	-0.008	-0.008	0.000	0.000	0.000	0.000
17	B	70	MET	0	-0.015	-0.009	19.629	0.004	0.004	0.000	0.000	0.000	0.000
18	B	71	ALA	0	0.078	0.056	22.019	0.009	0.009	0.000	0.000	0.000	0.000
19	B	72	VAL	0	-0.006	0.007	23.874	0.008	0.008	0.000	0.000	0.000	0.000
20	B	73	ARG	1	0.915	0.960	21.723	0.144	0.144	0.000	0.000	0.000	0.000
21	B	74	GLU	-1	-0.966	-0.980	25.520	-0.092	-0.092	0.000	0.000	0.000	0.000
22	B	75	LYS	1	0.983	0.987	27.858	0.083	0.083	0.000	0.000	0.000	0.000
23	B	76	VAL	0	0.002	0.015	28.332	0.005	0.005	0.000	0.000	0.000	0.000
24	B	77	PHE	0	0.024	-0.017	26.461	0.003	0.003	0.000	0.000	0.000	0.000
25	B	78	ASP	-1	-0.869	-0.911	30.953	-0.060	-0.060	0.000	0.000	0.000	0.000
26	B	79	VAL	0	-0.007	-0.003	33.437	0.004	0.004	0.000	0.000	0.000	0.000
27	B	80	ILE	0	-0.032	-0.018	32.312	0.003	0.003	0.000	0.000	0.000	0.000
28	B	81	ILE	0	0.026	0.003	32.732	0.003	0.003	0.000	0.000	0.000	0.000
29	B	82	ARG	1	0.828	0.909	36.263	0.059	0.059	0.000	0.000	0.000	0.000
30	B	83	CYS	0	-0.082	-0.021	38.707	0.004	0.004	0.000	0.000	0.000	0.000
31	B	84	PHE	0	0.080	0.020	35.782	0.003	0.003	0.000	0.000	0.000	0.000
32	B	85	LYS	1	0.956	0.972	38.454	0.060	0.060	0.000	0.000	0.000	0.000
33	B	86	ARG	1	0.867	0.969	41.644	0.048	0.048	0.000	0.000	0.000	0.000
34	B	87	HIS	1	0.771	0.874	44.067	0.046	0.046	0.000	0.000	0.000	0.000
35	B	88	GLY	0	-0.023	-0.009	45.568	0.001	0.001	0.000	0.000	0.000	0.000
36	B	89	ALA	0	-0.038	-0.009	42.022	0.001	0.001	0.000	0.000	0.000	0.000
37	B	90	GLU	-1	-0.926	-0.968	42.603	-0.049	-0.049	0.000	0.000	0.000	0.000
38	B	91	VAL	0	-0.007	-0.010	35.963	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	92	ILE	0	-0.013	-0.005	36.982	0.001	0.001	0.000	0.000	0.000	0.000
40	B	93	ASP	-1	-0.881	-0.950	31.773	-0.101	-0.101	0.000	0.000	0.000	0.000
41	B	94	THR	0	-0.076	-0.033	32.649	0.004	0.004	0.000	0.000	0.000	0.000
42	B	95	PRO	0	0.021	0.011	30.855	-0.005	-0.005	0.000	0.000	0.000	0.000
43	B	96	VAL	0	0.008	0.005	24.758	0.001	0.001	0.000	0.000	0.000	0.000
44	B	97	PHE	0	-0.026	-0.024	26.094	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	98	GLU	-1	-0.819	-0.912	29.234	-0.080	-0.080	0.000	0.000	0.000	0.000
46	B	99	LEU	0	0.042	0.014	31.625	-0.006	-0.006	0.000	0.000	0.000	0.000
47	B	100	LYS	1	0.947	0.959	30.447	0.094	0.094	0.000	0.000	0.000	0.000
48	B	101	GLU	-1	-0.965	-0.995	33.325	-0.061	-0.061	0.000	0.000	0.000	0.000
49	B	102	THR	0	-0.044	-0.018	36.004	0.002	0.002	0.000	0.000	0.000	0.000
50	B	103	LEU	0	-0.082	-0.027	31.683	0.002	0.002	0.000	0.000	0.000	0.000
51	B	104	MET	0	-0.026	-0.006	34.812	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	105	GLY	0	0.019	0.006	37.924	0.001	0.001	0.000	0.000	0.000	0.000
53	B	106	LYS	1	0.940	0.962	40.472	0.045	0.045	0.000	0.000	0.000	0.000
54	B	107	TYR	0	-0.013	0.009	40.828	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	108	GLY	0	0.078	0.020	38.005	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	109	GLU	-1	-0.869	-0.946	36.313	-0.057	-0.057	0.000	0.000	0.000	0.000
57	B	110	ASP	-1	-1.047	-1.007	33.897	-0.068	-0.068	0.000	0.000	0.000	0.000
58	B	111	SER	0	0.059	-0.014	33.406	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	112	LYS	1	0.933	1.002	29.777	0.082	0.082	0.000	0.000	0.000	0.000
60	B	113	LEU	0	-0.050	-0.009	28.223	-0.005	-0.005	0.000	0.000	0.000	0.000
61	B	114	ILE	0	0.043	0.020	27.368	-0.009	-0.009	0.000	0.000	0.000	0.000
62	B	115	TYR	0	-0.033	-0.020	20.231	-0.013	-0.013	0.000	0.000	0.000	0.000
63	B	116	ASP	-1	-0.821	-0.919	25.268	-0.103	-0.103	0.000	0.000	0.000	0.000
64	B	117	LEU	0	-0.056	-0.024	23.961	-0.016	-0.016	0.000	0.000	0.000	0.000
65	B	118	LYS	1	0.889	0.936	21.347	0.164	0.164	0.000	0.000	0.000	0.000
66	B	119	ASP	-1	-0.822	-0.932	25.125	-0.085	-0.085	0.000	0.000	0.000	0.000
67	B	120	GLN	0	-0.055	-0.014	24.633	0.003	0.003	0.000	0.000	0.000	0.000
68	B	121	GLY	0	-0.006	0.022	27.579	0.002	0.002	0.000	0.000	0.000	0.000
69	B	122	GLY	0	-0.021	-0.038	30.883	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	123	GLU	-1	-0.911	-0.941	32.148	-0.077	-0.077	0.000	0.000	0.000	0.000
71	B	124	LEU	0	-0.006	0.002	30.607	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	125	LEU	0	0.007	0.014	28.091	0.003	0.003	0.000	0.000	0.000	0.000
73	B	126	SER	0	0.019	0.000	27.821	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	127	LEU	0	-0.066	-0.033	22.644	0.002	0.002	0.000	0.000	0.000	0.000
75	B	128	ARG	1	0.927	0.995	27.340	0.118	0.118	0.000	0.000	0.000	0.000
76	B	129	TYR	0	0.020	0.002	28.545	-0.007	-0.007	0.000	0.000	0.000	0.000
77	B	130	ASP	-1	-0.804	-0.918	30.111	-0.075	-0.075	0.000	0.000	0.000	0.000
78	B	131	LEU	0	0.021	0.002	31.101	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	132	THR	0	-0.040	-0.015	33.958	0.003	0.003	0.000	0.000	0.000	0.000
80	B	133	VAL	0	0.021	0.016	36.058	0.003	0.003	0.000	0.000	0.000	0.000
81	B	134	PRO	0	0.007	-0.008	33.757	0.003	0.003	0.000	0.000	0.000	0.000
82	B	135	PHE	0	0.004	0.008	36.926	0.002	0.002	0.000	0.000	0.000	0.000
83	B	136	ALA	0	0.021	0.012	39.571	0.003	0.003	0.000	0.000	0.000	0.000
84	B	137	ARG	1	0.880	0.928	36.802	0.075	0.075	0.000	0.000	0.000	0.000
85	B	138	TYR	0	-0.039	-0.021	39.740	0.001	0.001	0.000	0.000	0.000	0.000
86	B	139	LEU	0	0.025	0.016	41.546	0.002	0.002	0.000	0.000	0.000	0.000
87	B	140	ALA	0	-0.004	-0.002	44.660	0.003	0.003	0.000	0.000	0.000	0.000
88	B	141	MET	0	-0.059	-0.021	40.857	0.001	0.001	0.000	0.000	0.000	0.000
89	B	142	ASN	0	-0.031	-0.019	43.825	0.000	0.000	0.000	0.000	0.000	0.000
90	B	143	LYS	1	0.849	0.938	46.721	0.042	0.042	0.000	0.000	0.000	0.000
91	B	144	LEU	0	0.005	0.005	45.882	0.002	0.002	0.000	0.000	0.000	0.000
92	B	145	THR	0	-0.048	-0.040	49.305	0.000	0.000	0.000	0.000	0.000	0.000
93	B	146	ASN	0	-0.030	-0.028	50.356	0.000	0.000	0.000	0.000	0.000	0.000
94	B	147	ILE	0	0.020	0.029	43.527	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	148	LYS	1	0.947	0.992	44.534	0.043	0.043	0.000	0.000	0.000	0.000
96	B	149	ARG	1	0.875	0.956	36.769	0.068	0.068	0.000	0.000	0.000	0.000
97	B	150	TYR	0	0.010	0.014	35.431	0.001	0.001	0.000	0.000	0.000	0.000
98	B	151	HIS	0	-0.033	-0.032	32.428	0.002	0.002	0.000	0.000	0.000	0.000
99	B	152	ILE	0	0.022	0.005	29.092	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	153	ALA	0	-0.015	-0.009	28.213	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	154	LYS	1	0.905	0.965	19.879	0.190	0.190	0.000	0.000	0.000	0.000
102	B	155	VAL	0	0.006	0.023	25.794	0.002	0.002	0.000	0.000	0.000	0.000
103	B	156	TYR	0	-0.055	-0.052	21.134	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	157	ARG	1	1.015	1.016	25.226	0.094	0.094	0.000	0.000	0.000	0.000
105	B	158	ARG	1	0.895	0.945	19.832	0.150	0.150	0.000	0.000	0.000	0.000
106	B	159	ASP	-1	-0.932	-0.949	22.640	-0.101	-0.101	0.000	0.000	0.000	0.000
107	B	168	TYR	0	0.016	0.004	17.302	-0.005	-0.005	0.000	0.000	0.000	0.000
108	B	169	ARG	1	0.725	0.865	19.082	0.165	0.165	0.000	0.000	0.000	0.000
109	B	170	GLU	-1	-0.868	-0.937	18.614	-0.212	-0.212	0.000	0.000	0.000	0.000
110	B	171	PHE	0	-0.067	-0.025	20.691	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	172	TYR	0	0.017	0.001	22.940	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	173	GLN	0	-0.024	-0.001	25.994	0.002	0.002	0.000	0.000	0.000	0.000
113	B	174	CYS	0	-0.037	-0.032	29.704	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	175	ASP	-1	-0.793	-0.901	32.574	-0.074	-0.074	0.000	0.000	0.000	0.000
115	B	176	PHE	0	-0.014	-0.016	35.945	0.000	0.000	0.000	0.000	0.000	0.000
116	B	177	ASP	-1	-0.817	-0.933	39.360	-0.061	-0.061	0.000	0.000	0.000	0.000
117	B	178	ILE	0	-0.051	-0.020	42.252	0.000	0.000	0.000	0.000	0.000	0.000
118	B	179	ALA	0	0.008	0.003	45.844	0.000	0.000	0.000	0.000	0.000	0.000
119	B	180	GLY	0	0.060	0.020	47.695	0.001	0.001	0.000	0.000	0.000	0.000
120	B	181	ASN	0	-0.115	-0.057	51.440	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	182	PHE	0	-0.009	-0.005	50.542	0.001	0.001	0.000	0.000	0.000	0.000
122	B	183	ASP	-1	-0.857	-0.927	55.843	-0.028	-0.028	0.000	0.000	0.000	0.000
123	B	184	PRO	0	-0.054	-0.048	56.431	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	185	MET	0	0.021	0.036	53.232	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	186	ILE	0	0.033	0.020	53.207	0.000	0.000	0.000	0.000	0.000	0.000
126	B	187	PRO	0	0.008	-0.006	49.615	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	188	ASP	-1	-0.751	-0.842	48.361	-0.040	-0.040	0.000	0.000	0.000	0.000
128	B	189	ALA	0	0.039	0.027	48.311	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	190	GLU	-1	-0.898	-0.938	46.963	-0.041	-0.041	0.000	0.000	0.000	0.000
130	B	191	CYS	0	-0.018	-0.006	43.727	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	192	LEU	0	0.058	0.030	43.631	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	193	LYS	1	0.916	0.977	44.843	0.037	0.037	0.000	0.000	0.000	0.000
133	B	194	ILE	0	-0.014	-0.020	40.868	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	195	MET	0	0.007	-0.008	39.483	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	196	CYS	0	-0.006	0.014	40.390	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	197	GLU	-1	-0.816	-0.886	42.392	-0.043	-0.043	0.000	0.000	0.000	0.000
137	B	198	ILE	0	-0.013	-0.017	36.232	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	199	LEU	0	-0.011	-0.007	36.289	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	200	SER	0	-0.023	-0.020	38.228	0.001	0.001	0.000	0.000	0.000	0.000
140	B	201	SER	0	-0.049	-0.024	38.876	0.001	0.001	0.000	0.000	0.000	0.000
141	B	202	LEU	0	-0.062	-0.026	32.572	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	203	GLN	0	-0.061	-0.012	34.608	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	204	ILE	0	-0.026	-0.014	32.444	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	205	GLY	0	0.000	0.009	34.908	0.000	0.000	0.000	0.000	0.000	0.000
145	B	206	ASP	-1	-0.863	-0.925	37.704	-0.040	-0.040	0.000	0.000	0.000	0.000
146	B	207	PHE	0	-0.032	-0.032	38.970	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	208	LEU	0	-0.016	-0.001	40.666	0.002	0.002	0.000	0.000	0.000	0.000
148	B	209	VAL	0	-0.008	-0.007	41.645	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	210	LYS	1	0.938	0.986	42.530	0.042	0.042	0.000	0.000	0.000	0.000
150	B	211	VAL	0	0.027	0.003	44.579	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	212	ASN	0	0.044	0.024	47.276	0.003	0.003	0.000	0.000	0.000	0.000
152	B	213	ASP	-1	-0.811	-0.957	48.883	-0.035	-0.035	0.000	0.000	0.000	0.000
153	B	214	ARG	1	0.884	0.950	47.966	0.038	0.038	0.000	0.000	0.000	0.000
154	B	215	ARG	1	0.858	0.927	50.106	0.034	0.034	0.000	0.000	0.000	0.000
155	B	216	ILE	0	-0.061	-0.020	53.149	0.001	0.001	0.000	0.000	0.000	0.000
156	B	217	LEU	0	-0.050	-0.020	48.165	0.001	0.001	0.000	0.000	0.000	0.000
157	B	218	ASP	-1	-0.920	-0.938	52.451	-0.033	-0.033	0.000	0.000	0.000	0.000
158	B	294	GLN	0	0.031	-0.005	56.110	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	295	ALA	0	0.033	0.036	57.609	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	296	LEU	0	-0.053	-0.048	58.540	0.000	0.000	0.000	0.000	0.000	0.000
161	B	297	GLU	-1	-0.871	-0.933	58.503	-0.026	-0.026	0.000	0.000	0.000	0.000
162	B	298	GLY	0	0.031	0.017	55.394	0.000	0.000	0.000	0.000	0.000	0.000
163	B	299	LEU	0	-0.030	-0.012	55.954	0.000	0.000	0.000	0.000	0.000	0.000
164	B	300	GLY	0	-0.016	-0.014	58.181	0.000	0.000	0.000	0.000	0.000	0.000
165	B	301	ASP	-1	-0.845	-0.933	55.110	-0.031	-0.031	0.000	0.000	0.000	0.000
166	B	302	LEU	0	-0.022	-0.013	52.333	0.000	0.000	0.000	0.000	0.000	0.000
167	B	303	LYS	1	0.885	0.940	55.257	0.024	0.024	0.000	0.000	0.000	0.000
168	B	304	LEU	0	-0.038	-0.005	58.045	0.000	0.000	0.000	0.000	0.000	0.000
169	B	305	LEU	0	-0.008	0.007	50.371	0.000	0.000	0.000	0.000	0.000	0.000
170	B	306	PHE	0	0.040	-0.002	52.443	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	307	GLU	-1	-0.815	-0.879	55.471	-0.027	-0.027	0.000	0.000	0.000	0.000
172	B	308	TYR	0	-0.031	-0.024	54.511	0.000	0.000	0.000	0.000	0.000	0.000
173	B	309	LEU	0	-0.006	0.003	49.696	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	310	THR	0	-0.003	-0.027	52.966	0.000	0.000	0.000	0.000	0.000	0.000
175	B	311	LEU	0	-0.078	-0.033	55.687	0.000	0.000	0.000	0.000	0.000	0.000
176	B	312	PHE	0	-0.059	-0.023	50.925	0.000	0.000	0.000	0.000	0.000	0.000
177	B	313	GLY	0	-0.009	0.005	51.791	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	314	ILE	0	-0.086	-0.067	47.238	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	315	ASP	-1	-0.867	-0.934	49.670	-0.031	-0.031	0.000	0.000	0.000	0.000
180	B	316	ASP	-1	-0.851	-0.918	50.557	-0.033	-0.033	0.000	0.000	0.000	0.000
181	B	317	LYS	1	0.893	0.953	44.796	0.038	0.038	0.000	0.000	0.000	0.000
182	B	318	ILE	0	-0.038	-0.031	45.798	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	319	SER	0	-0.034	-0.019	47.037	0.001	0.001	0.000	0.000	0.000	0.000
184	B	320	PHE	0	-0.020	0.003	48.186	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	321	ASP	-1	-0.841	-0.942	45.708	-0.036	-0.036	0.000	0.000	0.000	0.000
186	B	322	LEU	0	0.010	0.002	48.535	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	323	SER	0	-0.042	-0.019	45.481	0.000	0.000	0.000	0.000	0.000	0.000
188	B	324	LEU	0	-0.061	-0.013	41.565	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	325	ALA	0	0.056	0.030	43.394	0.001	0.001	0.000	0.000	0.000	0.000
190	B	326	ARG	1	0.917	0.983	36.683	0.056	0.056	0.000	0.000	0.000	0.000
191	B	327	GLY	0	0.012	-0.019	39.731	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	328	LEU	0	0.003	-0.015	40.344	0.001	0.001	0.000	0.000	0.000	0.000
193	B	329	ASP	-1	-0.893	-0.936	42.664	-0.045	-0.045	0.000	0.000	0.000	0.000
194	B	330	TYR	0	-0.011	-0.014	40.540	0.000	0.000	0.000	0.000	0.000	0.000
195	B	331	TYR	0	-0.029	-0.009	39.327	0.000	0.000	0.000	0.000	0.000	0.000
196	B	332	THR	0	-0.027	-0.015	45.420	0.001	0.001	0.000	0.000	0.000	0.000
197	B	333	GLY	0	-0.033	-0.006	48.366	0.002	0.002	0.000	0.000	0.000	0.000
198	B	334	VAL	0	0.056	0.041	47.218	0.000	0.000	0.000	0.000	0.000	0.000
199	B	335	ILE	0	-0.013	-0.007	43.098	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	336	TYR	0	-0.075	-0.088	41.650	0.002	0.002	0.000	0.000	0.000	0.000
201	B	337	GLU	-1	-0.940	-0.989	38.191	-0.057	-0.057	0.000	0.000	0.000	0.000
202	B	338	ALA	0	-0.063	-0.011	37.521	0.002	0.002	0.000	0.000	0.000	0.000
203	B	339	VAL	0	-0.036	-0.027	37.279	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	340	LEU	0	-0.048	-0.021	33.361	0.001	0.001	0.000	0.000	0.000	0.000
205	B	341	LEU	0	-0.054	-0.034	37.075	0.001	0.001	0.000	0.000	0.000	0.000
206	B	342	GLN	0	0.007	0.002	31.685	0.000	0.000	0.000	0.000	0.000	0.000
207	B	355	GLY	0	0.000	-0.024	32.848	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	356	SER	0	0.002	-0.005	31.301	0.001	0.001	0.000	0.000	0.000	0.000
209	B	357	VAL	0	-0.002	0.004	32.747	-0.003	-0.003	0.000	0.000	0.000	0.000
210	B	358	ALA	0	0.042	0.016	33.703	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	359	ALA	0	0.072	0.051	36.161	0.003	0.003	0.000	0.000	0.000	0.000
212	B	360	GLY	0	0.003	0.013	38.417	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	361	GLY	0	0.086	0.028	40.226	0.002	0.002	0.000	0.000	0.000	0.000
214	B	362	ARG	1	0.773	0.841	43.934	0.038	0.038	0.000	0.000	0.000	0.000
215	B	363	TYR	0	0.027	-0.020	41.357	0.000	0.000	0.000	0.000	0.000	0.000
216	B	364	ASP	-1	-0.823	-0.928	46.440	-0.040	-0.040	0.000	0.000	0.000	0.000
217	B	365	GLY	0	-0.071	-0.042	47.858	0.001	0.001	0.000	0.000	0.000	0.000
218	B	366	LEU	0	-0.015	-0.008	40.428	0.000	0.000	0.000	0.000	0.000	0.000
219	B	367	VAL	0	0.070	0.021	43.786	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	368	GLY	0	-0.039	-0.026	46.082	0.001	0.001	0.000	0.000	0.000	0.000
221	B	369	MET	0	-0.054	0.015	42.761	0.000	0.000	0.000	0.000	0.000	0.000
222	B	370	PHE	0	0.020	0.008	39.732	0.001	0.001	0.000	0.000	0.000	0.000
223	B	371	ASP	-1	-0.821	-0.907	45.587	-0.040	-0.040	0.000	0.000	0.000	0.000
224	B	372	PRO	0	0.039	0.040	48.854	0.001	0.001	0.000	0.000	0.000	0.000
225	B	373	LYS	1	0.883	0.938	50.754	0.036	0.036	0.000	0.000	0.000	0.000
226	B	374	GLY	0	0.031	0.018	51.762	0.002	0.002	0.000	0.000	0.000	0.000
227	B	375	ARG	1	0.860	0.920	52.805	0.034	0.034	0.000	0.000	0.000	0.000
228	B	376	LYS	1	0.978	0.981	51.074	0.036	0.036	0.000	0.000	0.000	0.000
229	B	377	VAL	0	-0.030	-0.011	48.732	0.002	0.002	0.000	0.000	0.000	0.000
230	B	378	PRO	0	-0.023	-0.008	49.038	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	379	CYS	0	-0.001	0.003	44.097	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	380	VAL	0	0.002	0.017	45.579	0.000	0.000	0.000	0.000	0.000	0.000
233	B	381	GLY	0	0.086	0.047	41.680	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	382	LEU	0	-0.041	0.048	37.642	0.002	0.002	0.000	0.000	0.000	0.000
235	B	383	SER	0	0.010	0.019	34.103	-0.003	-0.003	0.000	0.000	0.000	0.000
236	B	384	ILE	0	0.020	0.001	32.397	0.002	0.002	0.000	0.000	0.000	0.000
237	B	385	GLY	0	0.020	0.003	30.391	-0.005	-0.005	0.000	0.000	0.000	0.000
238	B	386	VAL	0	-0.015	-0.023	26.916	0.001	0.001	0.000	0.000	0.000	0.000
239	B	387	GLU	-1	-0.844	-0.940	22.445	-0.136	-0.136	0.000	0.000	0.000	0.000
240	B	388	ARG	1	0.935	0.966	25.238	0.074	0.074	0.000	0.000	0.000	0.000
241	B	389	ILE	0	0.050	0.038	27.258	0.001	0.001	0.000	0.000	0.000	0.000
242	B	390	PHE	0	-0.011	0.002	23.761	0.001	0.001	0.000	0.000	0.000	0.000
243	B	391	SER	0	-0.067	-0.034	23.635	0.001	0.001	0.000	0.000	0.000	0.000
244	B	392	ILE	0	0.044	0.017	24.716	0.001	0.001	0.000	0.000	0.000	0.000
245	B	393	VAL	0	0.013	0.007	27.927	0.003	0.003	0.000	0.000	0.000	0.000
246	B	394	GLU	-1	-0.903	-0.971	21.552	-0.121	-0.121	0.000	0.000	0.000	0.000
247	B	395	GLN	0	0.008	0.016	25.609	0.002	0.002	0.000	0.000	0.000	0.000
248	B	396	ARG	1	0.950	0.972	26.400	0.058	0.058	0.000	0.000	0.000	0.000
249	B	397	LEU	0	-0.030	-0.013	27.008	0.002	0.002	0.000	0.000	0.000	0.000
250	B	398	GLU	-1	-0.969	-0.992	22.038	-0.100	-0.100	0.000	0.000	0.000	0.000
251	B	399	ALA	0	-0.086	-0.030	26.906	0.003	0.003	0.000	0.000	0.000	0.000
252	B	400	LEU	0	-0.025	-0.013	29.935	0.005	0.005	0.000	0.000	0.000	0.000
253	B	401	GLU	-1	-0.998	-0.972	30.007	-0.036	-0.036	0.000	0.000	0.000	0.000
254	B	402	GLU	-1	-0.918	-0.963	30.019	-0.055	-0.055	0.000	0.000	0.000	0.000
255	B	403	LYS	1	0.880	0.944	23.798	0.063	0.063	0.000	0.000	0.000	0.000
256	B	404	ILE	0	-0.016	-0.005	23.828	0.000	0.000	0.000	0.000	0.000	0.000
257	B	405	ARG	1	0.806	0.897	24.309	0.052	0.052	0.000	0.000	0.000	0.000
258	B	406	THR	0	-0.006	-0.007	20.546	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	407	THR	0	0.020	0.022	23.669	-0.003	-0.003	0.000	0.000	0.000	0.000
260	B	408	GLU	-1	-0.848	-0.934	25.926	-0.065	-0.065	0.000	0.000	0.000	0.000
261	B	409	THR	0	-0.071	-0.035	28.308	0.003	0.003	0.000	0.000	0.000	0.000
262	B	410	GLN	0	0.032	0.021	30.680	0.000	0.000	0.000	0.000	0.000	0.000
263	B	411	VAL	0	0.031	0.007	33.858	0.003	0.003	0.000	0.000	0.000	0.000
264	B	412	LEU	0	-0.022	0.008	29.885	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	413	VAL	0	0.020	0.020	33.218	0.003	0.003	0.000	0.000	0.000	0.000
266	B	414	ALA	0	-0.088	-0.054	34.120	0.001	0.001	0.000	0.000	0.000	0.000
267	B	415	SER	0	0.060	0.031	35.646	0.000	0.000	0.000	0.000	0.000	0.000
268	B	416	ALA	0	-0.029	-0.007	36.483	0.001	0.001	0.000	0.000	0.000	0.000
269	B	417	GLN	0	0.034	0.025	38.472	0.003	0.003	0.000	0.000	0.000	0.000
270	B	418	LYS	1	0.900	0.940	36.770	-0.017	-0.017	0.000	0.000	0.000	0.000
271	B	419	LYS	1	0.929	0.953	38.792	-0.008	-0.008	0.000	0.000	0.000	0.000
272	B	420	LEU	0	0.118	0.057	38.834	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	421	LEU	0	-0.064	-0.017	33.595	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	422	GLU	-1	-0.856	-0.943	37.080	-0.004	-0.004	0.000	0.000	0.000	0.000
275	B	423	GLU	-1	-0.908	-0.962	39.512	-0.010	-0.010	0.000	0.000	0.000	0.000
276	B	424	ARG	1	0.844	0.936	33.265	0.006	0.006	0.000	0.000	0.000	0.000
277	B	425	LEU	0	-0.022	-0.025	33.506	-0.002	-0.002	0.000	0.000	0.000	0.000
278	B	426	LYS	1	0.968	0.996	37.022	0.011	0.011	0.000	0.000	0.000	0.000
279	B	427	LEU	0	0.017	0.017	39.426	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	428	VAL	0	0.019	-0.010	33.696	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	429	SER	0	-0.016	0.002	37.142	-0.002	-0.002	0.000	0.000	0.000	0.000
282	B	430	GLU	-1	-0.798	-0.896	38.310	-0.019	-0.019	0.000	0.000	0.000	0.000
283	B	431	LEU	0	-0.052	-0.031	37.419	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	432	TRP	0	-0.085	-0.048	31.315	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	433	ASP	-1	-0.933	-0.955	37.475	-0.032	-0.032	0.000	0.000	0.000	0.000
286	B	434	ALA	0	-0.042	-0.013	40.614	0.000	0.000	0.000	0.000	0.000	0.000
287	B	435	GLY	0	-0.054	-0.031	38.158	0.000	0.000	0.000	0.000	0.000	0.000
288	B	436	ILE	0	-0.067	-0.031	36.574	-0.002	-0.002	0.000	0.000	0.000	0.000
289	B	437	LYS	1	0.890	0.945	32.079	0.054	0.054	0.000	0.000	0.000	0.000
290	B	438	ALA	0	0.021	0.013	33.190	0.000	0.000	0.000	0.000	0.000	0.000
291	B	439	GLU	-1	-0.800	-0.877	26.226	-0.057	-0.057	0.000	0.000	0.000	0.000
292	B	440	LEU	0	0.038	0.002	29.862	0.005	0.005	0.000	0.000	0.000	0.000
293	B	441	LEU	0	-0.003	0.010	26.510	-0.001	-0.001	0.000	0.000	0.000	0.000
294	B	442	TYR	0	0.061	0.041	24.579	0.007	0.007	0.000	0.000	0.000	0.000
295	B	443	LYS	1	0.875	0.932	26.103	0.003	0.003	0.000	0.000	0.000	0.000
296	B	444	LYS	1	1.032	1.005	29.770	-0.025	-0.025	0.000	0.000	0.000	0.000
297	B	445	ASN	0	-0.005	-0.015	32.591	-0.003	-0.003	0.000	0.000	0.000	0.000
298	B	446	PRO	0	-0.021	0.007	30.601	0.004	0.004	0.000	0.000	0.000	0.000
299	B	447	LYS	1	1.011	0.998	31.253	-0.021	-0.021	0.000	0.000	0.000	0.000
300	B	448	LEU	0	0.092	0.027	32.269	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	449	LEU	0	0.046	0.040	31.394	-0.002	-0.002	0.000	0.000	0.000	0.000
302	B	450	ASN	0	-0.038	-0.028	25.872	-0.003	-0.003	0.000	0.000	0.000	0.000
303	B	451	GLN	0	0.044	0.001	28.375	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	452	LEU	0	0.043	0.023	30.431	-0.003	-0.003	0.000	0.000	0.000	0.000
305	B	453	GLN	0	0.036	0.009	27.071	0.001	0.001	0.000	0.000	0.000	0.000
306	B	454	TYR	0	-0.108	-0.070	23.415	-0.004	-0.004	0.000	0.000	0.000	0.000
307	B	455	CYS	0	-0.036	-0.008	26.771	-0.005	-0.005	0.000	0.000	0.000	0.000
308	B	456	GLU	-1	-0.860	-0.926	28.939	-0.026	-0.026	0.000	0.000	0.000	0.000
309	B	457	GLU	-1	-0.914	-0.953	23.833	-0.052	-0.052	0.000	0.000	0.000	0.000
310	B	458	ALA	0	-0.095	-0.045	24.131	-0.009	-0.009	0.000	0.000	0.000	0.000
311	B	459	GLY	0	-0.020	-0.022	26.060	-0.005	-0.005	0.000	0.000	0.000	0.000
312	B	460	ILE	0	-0.063	-0.023	28.526	0.001	0.001	0.000	0.000	0.000	0.000
313	B	461	PRO	0	0.014	0.022	31.478	0.003	0.003	0.000	0.000	0.000	0.000
314	B	462	LEU	0	-0.019	-0.020	34.997	0.003	0.003	0.000	0.000	0.000	0.000
315	B	463	VAL	0	0.017	-0.006	34.296	-0.001	-0.001	0.000	0.000	0.000	0.000
316	B	464	ALA	0	0.033	0.024	36.697	0.001	0.001	0.000	0.000	0.000	0.000
317	B	465	ILE	0	-0.061	-0.032	38.320	0.001	0.001	0.000	0.000	0.000	0.000
318	B	466	ILE	0	0.010	0.004	39.962	0.000	0.000	0.000	0.000	0.000	0.000
319	B	467	GLY	0	0.017	-0.002	41.529	0.001	0.001	0.000	0.000	0.000	0.000
320	B	468	GLU	-1	-0.957	-0.990	44.200	0.001	0.001	0.000	0.000	0.000	0.000
321	B	469	GLN	0	0.005	-0.003	47.045	0.000	0.000	0.000	0.000	0.000	0.000
322	B	470	GLU	-1	-0.828	-0.918	44.681	-0.006	-0.006	0.000	0.000	0.000	0.000
323	B	471	LEU	0	-0.083	-0.039	44.705	-0.001	-0.001	0.000	0.000	0.000	0.000
324	B	472	LYS	1	0.898	0.934	47.580	0.003	0.003	0.000	0.000	0.000	0.000
325	B	473	ASP	-1	-0.896	-0.923	51.063	-0.005	-0.005	0.000	0.000	0.000	0.000
326	B	474	GLY	0	-0.050	-0.022	50.743	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	475	VAL	0	0.005	0.013	48.286	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	476	ILE	0	-0.021	-0.024	42.959	0.000	0.000	0.000	0.000	0.000	0.000
329	B	477	LYS	1	0.895	0.957	43.293	0.006	0.006	0.000	0.000	0.000	0.000
330	B	478	LEU	0	-0.045	-0.023	40.198	-0.001	-0.001	0.000	0.000	0.000	0.000
331	B	479	ARG	1	0.838	0.881	38.588	0.011	0.011	0.000	0.000	0.000	0.000
332	B	480	SER	0	-0.024	-0.004	38.812	-0.002	-0.002	0.000	0.000	0.000	0.000
333	B	481	VAL	0	0.000	0.001	32.593	0.002	0.002	0.000	0.000	0.000	0.000
334	B	482	THR	0	0.014	0.011	35.467	0.001	0.001	0.000	0.000	0.000	0.000
335	B	483	SER	0	0.017	0.008	37.133	0.002	0.002	0.000	0.000	0.000	0.000
336	B	484	ARG	1	0.894	0.938	37.499	0.016	0.016	0.000	0.000	0.000	0.000
337	B	485	GLU	-1	-0.909	-0.943	40.455	-0.013	-0.013	0.000	0.000	0.000	0.000
338	B	486	GLU	-1	-0.835	-0.914	42.666	-0.011	-0.011	0.000	0.000	0.000	0.000
339	B	487	VAL	0	-0.003	0.010	44.936	0.000	0.000	0.000	0.000	0.000	0.000
340	B	488	ASP	-1	-0.907	-0.952	45.719	-0.010	-0.010	0.000	0.000	0.000	0.000
341	B	489	VAL	0	-0.018	0.006	46.575	0.000	0.000	0.000	0.000	0.000	0.000
342	B	490	ARG	1	1.000	1.000	48.510	0.012	0.012	0.000	0.000	0.000	0.000
343	B	491	ARG	1	0.916	0.945	43.733	0.013	0.013	0.000	0.000	0.000	0.000
344	B	492	GLU	-1	-0.914	-0.947	47.325	-0.015	-0.015	0.000	0.000	0.000	0.000
345	B	493	ASP	-1	-0.866	-0.945	48.720	-0.017	-0.017	0.000	0.000	0.000	0.000
346	B	494	LEU	0	0.009	0.019	42.080	-0.001	-0.001	0.000	0.000	0.000	0.000
347	B	495	VAL	0	0.042	0.008	43.365	-0.002	-0.002	0.000	0.000	0.000	0.000
348	B	496	GLU	-1	-0.933	-0.969	44.067	-0.024	-0.024	0.000	0.000	0.000	0.000
349	B	497	GLU	-1	-0.933	-0.976	44.720	-0.021	-0.021	0.000	0.000	0.000	0.000
350	B	498	ILE	0	-0.049	-0.038	39.232	-0.001	-0.001	0.000	0.000	0.000	0.000
351	B	499	LYS	1	0.915	0.953	41.221	0.032	0.032	0.000	0.000	0.000	0.000
352	B	500	ARG	1	0.924	0.988	42.848	0.020	0.020	0.000	0.000	0.000	0.000
353	B	501	ARG	1	0.889	0.951	41.494	0.021	0.021	0.000	0.000	0.000	0.000
354	B	502	THR	0	-0.046	-0.003	38.004	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:54:PHE)