FMO DATABASE

FMODB ID: JLLR9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5300916.292238
FMO2-HF: Nuclear repulsion	5159078.125037
FMO2-HF: Total energy	-141838.167201
FMO2-MP2: Total energy	-142252.483922

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.
-8.014	-3.201	3.828	-3.024	-5.616	0.019

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 : 0.067 / q_NPA : 0.023

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	-0.009	0.016	2.118	-8.364	-3.870	3.818	-2.995	-5.317	0.019
4	B	57	LYS	1	0.869	0.927	3.845	0.371	0.690	0.010	-0.029	-0.299	0.000
5	B	58	THR	0	0.026	0.004	7.534	-0.129	-0.129	0.000	0.000	0.000	0.000
6	B	59	PRO	0	0.055	0.018	10.542	-0.007	-0.007	0.000	0.000	0.000	0.000
7	B	60	LYS	1	0.951	0.967	13.261	0.328	0.328	0.000	0.000	0.000	0.000
8	B	61	GLY	0	0.052	0.026	15.175	0.006	0.006	0.000	0.000	0.000	0.000
9	B	62	THR	0	0.053	0.027	14.624	0.009	0.009	0.000	0.000	0.000	0.000
10	B	63	ARG	1	0.904	0.977	13.186	0.140	0.140	0.000	0.000	0.000	0.000
11	B	64	ASP	-1	-0.867	-0.928	10.964	-0.129	-0.129	0.000	0.000	0.000	0.000
12	B	65	TYR	0	-0.039	-0.047	14.094	-0.001	-0.001	0.000	0.000	0.000	0.000
13	B	66	SER	0	-0.013	-0.013	14.438	0.020	0.020	0.000	0.000	0.000	0.000
14	B	67	PRO	0	0.057	-0.003	15.964	0.000	0.000	0.000	0.000	0.000	0.000
15	B	68	ARG	1	0.834	0.892	18.488	0.054	0.054	0.000	0.000	0.000	0.000
16	B	69	GLN	0	0.050	0.044	15.932	-0.007	-0.007	0.000	0.000	0.000	0.000
17	B	70	MET	0	-0.031	-0.019	19.765	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	71	ALA	0	0.070	0.059	22.052	0.002	0.002	0.000	0.000	0.000	0.000
19	B	72	VAL	0	0.041	0.024	23.885	0.003	0.003	0.000	0.000	0.000	0.000
20	B	73	ARG	1	0.909	0.963	21.261	0.044	0.044	0.000	0.000	0.000	0.000
21	B	74	GLU	-1	-0.931	-0.973	25.480	-0.007	-0.007	0.000	0.000	0.000	0.000
22	B	75	LYS	1	0.893	0.949	27.378	0.013	0.013	0.000	0.000	0.000	0.000
23	B	76	VAL	0	0.010	0.019	28.396	0.001	0.001	0.000	0.000	0.000	0.000
24	B	77	PHE	0	0.025	-0.018	26.142	0.000	0.000	0.000	0.000	0.000	0.000
25	B	78	ASP	-1	-0.862	-0.894	30.959	-0.010	-0.010	0.000	0.000	0.000	0.000
26	B	79	VAL	0	0.010	0.005	33.462	0.001	0.001	0.000	0.000	0.000	0.000
27	B	80	ILE	0	-0.023	-0.013	32.232	0.001	0.001	0.000	0.000	0.000	0.000
28	B	81	ILE	0	0.006	-0.007	32.377	0.001	0.001	0.000	0.000	0.000	0.000
29	B	82	ARG	1	0.813	0.889	36.286	0.013	0.013	0.000	0.000	0.000	0.000
30	B	83	CYS	0	-0.079	-0.011	38.712	0.002	0.002	0.000	0.000	0.000	0.000
31	B	84	PHE	0	0.075	0.009	35.485	0.001	0.001	0.000	0.000	0.000	0.000
32	B	85	LYS	1	0.963	0.978	38.263	0.011	0.011	0.000	0.000	0.000	0.000
33	B	86	ARG	1	0.860	0.944	41.734	0.017	0.017	0.000	0.000	0.000	0.000
34	B	87	HIS	1	0.783	0.862	44.147	0.019	0.019	0.000	0.000	0.000	0.000
35	B	88	GLY	0	-0.015	0.002	45.583	0.000	0.000	0.000	0.000	0.000	0.000
36	B	89	ALA	0	-0.032	-0.004	41.975	0.000	0.000	0.000	0.000	0.000	0.000
37	B	90	GLU	-1	-0.895	-0.958	42.665	-0.015	-0.015	0.000	0.000	0.000	0.000
38	B	91	VAL	0	-0.025	-0.022	36.066	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	92	ILE	0	-0.022	-0.007	37.343	0.001	0.001	0.000	0.000	0.000	0.000
40	B	93	ASP	-1	-0.833	-0.916	31.509	-0.034	-0.034	0.000	0.000	0.000	0.000
41	B	94	THR	0	-0.062	-0.021	33.199	0.001	0.001	0.000	0.000	0.000	0.000
42	B	95	PRO	0	0.033	0.015	30.796	0.000	0.000	0.000	0.000	0.000	0.000
43	B	96	VAL	0	0.000	0.000	24.465	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	97	PHE	0	-0.047	-0.031	26.022	-0.007	-0.007	0.000	0.000	0.000	0.000
45	B	98	GLU	-1	-0.730	-0.840	29.027	-0.039	-0.039	0.000	0.000	0.000	0.000
46	B	99	LEU	0	0.063	0.021	31.381	-0.005	-0.005	0.000	0.000	0.000	0.000
47	B	100	LYS	1	0.874	0.918	29.422	0.088	0.088	0.000	0.000	0.000	0.000
48	B	101	GLU	-1	-0.945	-0.984	33.170	-0.051	-0.051	0.000	0.000	0.000	0.000
49	B	102	THR	0	-0.055	-0.023	35.707	0.002	0.002	0.000	0.000	0.000	0.000
50	B	103	LEU	0	-0.082	-0.027	31.395	0.002	0.002	0.000	0.000	0.000	0.000
51	B	104	MET	0	-0.010	0.000	34.631	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	105	GLY	0	0.029	0.011	37.805	0.002	0.002	0.000	0.000	0.000	0.000
53	B	106	LYS	1	0.931	0.953	40.406	0.044	0.044	0.000	0.000	0.000	0.000
54	B	107	TYR	0	-0.034	0.005	40.619	0.000	0.000	0.000	0.000	0.000	0.000
55	B	108	GLY	0	0.103	0.045	38.119	0.001	0.001	0.000	0.000	0.000	0.000
56	B	109	GLU	-1	-0.916	-0.975	36.625	-0.066	-0.066	0.000	0.000	0.000	0.000
57	B	110	ASP	-1	-0.998	-0.992	33.900	-0.070	-0.070	0.000	0.000	0.000	0.000
58	B	111	SER	0	0.071	0.033	33.343	0.000	0.000	0.000	0.000	0.000	0.000
59	B	112	LYS	1	0.852	0.924	29.466	0.094	0.094	0.000	0.000	0.000	0.000
60	B	113	LEU	0	-0.024	0.001	28.182	-0.008	-0.008	0.000	0.000	0.000	0.000
61	B	114	ILE	0	0.009	0.009	27.330	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	115	TYR	0	-0.014	-0.016	19.216	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	116	ASP	-1	-0.738	-0.862	25.093	-0.087	-0.087	0.000	0.000	0.000	0.000
64	B	117	LEU	0	-0.041	-0.022	23.577	-0.014	-0.014	0.000	0.000	0.000	0.000
65	B	118	LYS	1	0.895	0.940	21.165	0.155	0.155	0.000	0.000	0.000	0.000
66	B	119	ASP	-1	-0.831	-0.934	25.046	-0.072	-0.072	0.000	0.000	0.000	0.000
67	B	120	GLN	0	-0.058	-0.020	24.244	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	121	GLY	0	0.014	0.033	27.422	0.004	0.004	0.000	0.000	0.000	0.000
69	B	122	GLY	0	-0.024	-0.039	30.744	0.004	0.004	0.000	0.000	0.000	0.000
70	B	123	GLU	-1	-0.916	-0.941	31.964	-0.045	-0.045	0.000	0.000	0.000	0.000
71	B	124	LEU	0	0.000	0.006	30.462	-0.006	-0.006	0.000	0.000	0.000	0.000
72	B	125	LEU	0	0.006	0.016	28.095	0.003	0.003	0.000	0.000	0.000	0.000
73	B	126	SER	0	0.003	-0.015	27.644	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	127	LEU	0	-0.053	-0.025	22.453	0.005	0.005	0.000	0.000	0.000	0.000
75	B	128	ARG	1	0.893	0.974	27.224	0.050	0.050	0.000	0.000	0.000	0.000
76	B	129	TYR	0	0.041	0.013	28.502	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	130	ASP	-1	-0.737	-0.874	30.070	-0.052	-0.052	0.000	0.000	0.000	0.000
78	B	131	LEU	0	-0.019	-0.015	31.462	0.000	0.000	0.000	0.000	0.000	0.000
79	B	132	THR	0	-0.041	-0.025	33.952	0.004	0.004	0.000	0.000	0.000	0.000
80	B	133	VAL	0	0.006	0.000	36.129	0.003	0.003	0.000	0.000	0.000	0.000
81	B	134	PRO	0	-0.012	-0.014	33.689	0.002	0.002	0.000	0.000	0.000	0.000
82	B	135	PHE	0	0.014	0.014	36.879	0.003	0.003	0.000	0.000	0.000	0.000
83	B	136	ALA	0	0.020	0.013	39.592	0.002	0.002	0.000	0.000	0.000	0.000
84	B	137	ARG	1	0.807	0.862	35.806	0.040	0.040	0.000	0.000	0.000	0.000
85	B	138	TYR	0	-0.030	-0.018	39.674	0.002	0.002	0.000	0.000	0.000	0.000
86	B	139	LEU	0	0.017	0.011	41.496	0.002	0.002	0.000	0.000	0.000	0.000
87	B	140	ALA	0	-0.006	-0.004	44.601	0.002	0.002	0.000	0.000	0.000	0.000
88	B	141	MET	0	-0.060	-0.017	40.603	0.000	0.000	0.000	0.000	0.000	0.000
89	B	142	ASN	0	-0.033	-0.020	43.911	0.000	0.000	0.000	0.000	0.000	0.000
90	B	143	LYS	1	0.838	0.915	46.669	0.024	0.024	0.000	0.000	0.000	0.000
91	B	144	LEU	0	0.006	0.010	45.787	0.001	0.001	0.000	0.000	0.000	0.000
92	B	145	THR	0	-0.052	-0.043	49.273	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	146	ASN	0	-0.031	-0.028	50.405	0.000	0.000	0.000	0.000	0.000	0.000
94	B	147	ILE	0	-0.012	0.013	43.736	0.000	0.000	0.000	0.000	0.000	0.000
95	B	148	LYS	1	0.867	0.938	44.490	0.017	0.017	0.000	0.000	0.000	0.000
96	B	149	ARG	1	0.857	0.936	36.490	0.034	0.034	0.000	0.000	0.000	0.000
97	B	150	TYR	0	0.011	0.006	35.294	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	151	HIS	0	-0.041	-0.044	32.702	0.001	0.001	0.000	0.000	0.000	0.000
99	B	152	ILE	0	0.011	0.002	29.194	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	153	ALA	0	0.002	0.000	28.259	0.002	0.002	0.000	0.000	0.000	0.000
101	B	154	LYS	1	0.845	0.923	19.349	0.078	0.078	0.000	0.000	0.000	0.000
102	B	155	VAL	0	-0.012	0.012	25.778	0.002	0.002	0.000	0.000	0.000	0.000
103	B	156	TYR	0	-0.066	-0.073	21.175	-0.005	-0.005	0.000	0.000	0.000	0.000
104	B	157	ARG	1	0.970	0.997	25.185	0.072	0.072	0.000	0.000	0.000	0.000
105	B	158	ARG	1	0.867	0.931	20.471	0.156	0.156	0.000	0.000	0.000	0.000
106	B	159	ASP	-1	-0.912	-0.940	22.329	-0.126	-0.126	0.000	0.000	0.000	0.000
107	B	168	TYR	0	0.020	0.008	17.020	-0.008	-0.008	0.000	0.000	0.000	0.000
108	B	169	ARG	1	0.788	0.891	19.453	0.174	0.174	0.000	0.000	0.000	0.000
109	B	170	GLU	-1	-0.803	-0.879	18.898	-0.096	-0.096	0.000	0.000	0.000	0.000
110	B	171	PHE	0	-0.067	-0.027	20.636	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	172	TYR	0	0.000	-0.004	22.940	0.004	0.004	0.000	0.000	0.000	0.000
112	B	173	GLN	0	-0.065	-0.043	25.964	-0.007	-0.007	0.000	0.000	0.000	0.000
113	B	174	CYS	0	-0.034	-0.033	29.668	0.004	0.004	0.000	0.000	0.000	0.000
114	B	175	ASP	-1	-0.777	-0.869	32.549	-0.045	-0.045	0.000	0.000	0.000	0.000
115	B	176	PHE	0	-0.018	-0.011	35.922	0.003	0.003	0.000	0.000	0.000	0.000
116	B	177	ASP	-1	-0.781	-0.885	39.346	-0.036	-0.036	0.000	0.000	0.000	0.000
117	B	178	ILE	0	-0.032	-0.014	42.238	0.002	0.002	0.000	0.000	0.000	0.000
118	B	179	ALA	0	0.023	0.009	45.784	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	180	GLY	0	0.057	0.015	47.694	0.001	0.001	0.000	0.000	0.000	0.000
120	B	181	ASN	0	-0.125	-0.063	51.441	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	182	PHE	0	0.007	0.010	50.420	0.001	0.001	0.000	0.000	0.000	0.000
122	B	183	ASP	-1	-0.873	-0.935	55.827	-0.016	-0.016	0.000	0.000	0.000	0.000
123	B	184	PRO	0	-0.028	-0.037	56.393	0.000	0.000	0.000	0.000	0.000	0.000
124	B	185	MET	0	-0.003	0.026	53.193	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	186	ILE	0	0.033	0.019	53.146	0.000	0.000	0.000	0.000	0.000	0.000
126	B	187	PRO	0	0.005	-0.003	49.632	0.000	0.000	0.000	0.000	0.000	0.000
127	B	188	ASP	-1	-0.752	-0.868	48.291	-0.026	-0.026	0.000	0.000	0.000	0.000
128	B	189	ALA	0	0.038	0.027	48.240	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	190	GLU	-1	-0.833	-0.880	46.577	-0.018	-0.018	0.000	0.000	0.000	0.000
130	B	191	CYS	0	-0.018	-0.003	43.735	0.000	0.000	0.000	0.000	0.000	0.000
131	B	192	LEU	0	0.077	0.039	43.568	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	193	LYS	1	0.890	0.963	44.764	0.018	0.018	0.000	0.000	0.000	0.000
133	B	194	ILE	0	-0.006	-0.010	40.858	0.000	0.000	0.000	0.000	0.000	0.000
134	B	195	MET	0	-0.022	-0.012	39.636	0.000	0.000	0.000	0.000	0.000	0.000
135	B	196	CYS	0	-0.013	0.004	40.312	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	197	GLU	-1	-0.788	-0.871	42.313	-0.017	-0.017	0.000	0.000	0.000	0.000
137	B	198	ILE	0	-0.022	-0.010	36.229	0.001	0.001	0.000	0.000	0.000	0.000
138	B	199	LEU	0	0.001	-0.002	36.019	0.000	0.000	0.000	0.000	0.000	0.000
139	B	200	SER	0	-0.012	-0.011	38.133	0.000	0.000	0.000	0.000	0.000	0.000
140	B	201	SER	0	-0.073	-0.044	38.597	0.001	0.001	0.000	0.000	0.000	0.000
141	B	202	LEU	0	-0.049	-0.025	32.386	0.001	0.001	0.000	0.000	0.000	0.000
142	B	203	GLN	0	-0.019	0.009	34.530	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	204	ILE	0	-0.003	-0.005	32.156	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	205	GLY	0	0.015	0.017	34.915	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	206	ASP	-1	-0.828	-0.911	37.689	-0.024	-0.024	0.000	0.000	0.000	0.000
146	B	207	PHE	0	-0.020	-0.017	38.903	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	208	LEU	0	-0.002	0.011	40.596	0.002	0.002	0.000	0.000	0.000	0.000
148	B	209	VAL	0	-0.009	-0.012	41.537	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	210	LYS	1	0.929	0.993	42.618	0.038	0.038	0.000	0.000	0.000	0.000
150	B	211	VAL	0	0.009	-0.009	44.435	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	212	ASN	0	0.041	0.005	47.132	0.002	0.002	0.000	0.000	0.000	0.000
152	B	213	ASP	-1	-0.788	-0.918	48.713	-0.027	-0.027	0.000	0.000	0.000	0.000
153	B	214	ARG	1	0.838	0.916	47.569	0.034	0.034	0.000	0.000	0.000	0.000
154	B	215	ARG	1	0.807	0.877	49.960	0.025	0.025	0.000	0.000	0.000	0.000
155	B	216	ILE	0	-0.067	-0.021	52.977	0.001	0.001	0.000	0.000	0.000	0.000
156	B	217	LEU	0	-0.054	-0.022	47.962	0.000	0.000	0.000	0.000	0.000	0.000
157	B	218	ASP	-1	-0.882	-0.910	52.218	-0.032	-0.032	0.000	0.000	0.000	0.000
158	B	294	GLN	0	0.027	-0.009	56.276	0.000	0.000	0.000	0.000	0.000	0.000
159	B	295	ALA	0	0.034	0.036	57.399	0.000	0.000	0.000	0.000	0.000	0.000
160	B	296	LEU	0	-0.049	-0.038	58.330	0.000	0.000	0.000	0.000	0.000	0.000
161	B	297	GLU	-1	-0.878	-0.940	58.304	-0.020	-0.020	0.000	0.000	0.000	0.000
162	B	298	GLY	0	0.050	0.019	55.280	0.000	0.000	0.000	0.000	0.000	0.000
163	B	299	LEU	0	-0.026	-0.011	55.836	0.000	0.000	0.000	0.000	0.000	0.000
164	B	300	GLY	0	-0.001	-0.005	58.015	0.001	0.001	0.000	0.000	0.000	0.000
165	B	301	ASP	-1	-0.814	-0.908	54.903	-0.022	-0.022	0.000	0.000	0.000	0.000
166	B	302	LEU	0	-0.024	-0.013	52.039	0.000	0.000	0.000	0.000	0.000	0.000
167	B	303	LYS	1	0.812	0.901	55.145	0.018	0.018	0.000	0.000	0.000	0.000
168	B	304	LEU	0	-0.058	-0.014	57.921	0.001	0.001	0.000	0.000	0.000	0.000
169	B	305	LEU	0	0.003	0.016	50.230	0.000	0.000	0.000	0.000	0.000	0.000
170	B	306	PHE	0	0.044	0.008	52.063	0.000	0.000	0.000	0.000	0.000	0.000
171	B	307	GLU	-1	-0.793	-0.885	55.366	-0.017	-0.017	0.000	0.000	0.000	0.000
172	B	308	TYR	0	-0.013	-0.012	54.382	0.001	0.001	0.000	0.000	0.000	0.000
173	B	309	LEU	0	0.008	0.002	49.567	0.000	0.000	0.000	0.000	0.000	0.000
174	B	310	THR	0	-0.009	-0.012	52.877	0.000	0.000	0.000	0.000	0.000	0.000
175	B	311	LEU	0	-0.072	-0.030	55.594	0.001	0.001	0.000	0.000	0.000	0.000
176	B	312	PHE	0	-0.069	-0.031	50.711	0.001	0.001	0.000	0.000	0.000	0.000
177	B	313	GLY	0	0.025	0.027	51.724	0.000	0.000	0.000	0.000	0.000	0.000
178	B	314	ILE	0	-0.080	-0.062	46.986	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	315	ASP	-1	-0.884	-0.956	49.559	-0.020	-0.020	0.000	0.000	0.000	0.000
180	B	316	ASP	-1	-0.834	-0.905	50.168	-0.022	-0.022	0.000	0.000	0.000	0.000
181	B	317	LYS	1	0.816	0.915	43.586	0.023	0.023	0.000	0.000	0.000	0.000
182	B	318	ILE	0	-0.051	-0.034	45.720	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	319	SER	0	-0.023	-0.017	46.942	0.000	0.000	0.000	0.000	0.000	0.000
184	B	320	PHE	0	-0.011	0.005	48.045	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	321	ASP	-1	-0.816	-0.912	45.765	-0.036	-0.036	0.000	0.000	0.000	0.000
186	B	322	LEU	0	0.016	0.010	48.341	0.000	0.000	0.000	0.000	0.000	0.000
187	B	323	SER	0	-0.088	-0.062	45.557	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	324	LEU	0	-0.033	-0.005	41.265	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	325	ALA	0	0.047	0.030	43.141	0.001	0.001	0.000	0.000	0.000	0.000
190	B	326	ARG	1	0.921	0.984	36.106	0.058	0.058	0.000	0.000	0.000	0.000
191	B	327	GLY	0	0.015	-0.018	39.572	0.000	0.000	0.000	0.000	0.000	0.000
192	B	328	LEU	0	0.000	-0.017	40.130	0.002	0.002	0.000	0.000	0.000	0.000
193	B	329	ASP	-1	-0.899	-0.940	42.547	-0.046	-0.046	0.000	0.000	0.000	0.000
194	B	330	TYR	0	-0.037	-0.023	40.683	0.000	0.000	0.000	0.000	0.000	0.000
195	B	331	TYR	0	-0.058	-0.017	40.265	0.001	0.001	0.000	0.000	0.000	0.000
196	B	332	THR	0	-0.070	-0.040	45.328	0.000	0.000	0.000	0.000	0.000	0.000
197	B	333	GLY	0	0.011	0.010	48.298	0.001	0.001	0.000	0.000	0.000	0.000
198	B	334	VAL	0	0.032	0.027	47.046	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	335	ILE	0	-0.008	-0.001	43.018	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	336	TYR	0	-0.020	-0.034	41.752	0.001	0.001	0.000	0.000	0.000	0.000
201	B	337	GLU	-1	-0.952	-0.993	37.704	-0.051	-0.051	0.000	0.000	0.000	0.000
202	B	338	ALA	0	-0.058	-0.010	37.463	0.002	0.002	0.000	0.000	0.000	0.000
203	B	339	VAL	0	-0.038	-0.028	37.157	-0.003	-0.003	0.000	0.000	0.000	0.000
204	B	340	LEU	0	-0.040	-0.018	33.178	0.002	0.002	0.000	0.000	0.000	0.000
205	B	341	LEU	0	-0.044	-0.027	36.978	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	342	GLN	0	0.004	0.001	31.678	0.001	0.001	0.000	0.000	0.000	0.000
207	B	355	GLY	0	0.003	-0.008	32.680	0.000	0.000	0.000	0.000	0.000	0.000
208	B	356	SER	0	0.026	0.007	31.183	0.000	0.000	0.000	0.000	0.000	0.000
209	B	357	VAL	0	-0.011	-0.002	32.637	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	358	ALA	0	0.046	0.021	33.595	0.000	0.000	0.000	0.000	0.000	0.000
211	B	359	ALA	0	0.071	0.053	36.053	0.001	0.001	0.000	0.000	0.000	0.000
212	B	360	GLY	0	0.025	0.025	38.309	0.001	0.001	0.000	0.000	0.000	0.000
213	B	361	GLY	0	0.069	0.022	40.137	0.000	0.000	0.000	0.000	0.000	0.000
214	B	362	ARG	1	0.782	0.855	43.849	0.025	0.025	0.000	0.000	0.000	0.000
215	B	363	TYR	0	0.011	-0.040	41.285	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	364	ASP	-1	-0.825	-0.918	46.376	-0.027	-0.027	0.000	0.000	0.000	0.000
217	B	365	GLY	0	-0.060	-0.036	47.786	0.001	0.001	0.000	0.000	0.000	0.000
218	B	366	LEU	0	0.003	0.002	40.361	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	367	VAL	0	0.052	0.014	43.742	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	368	GLY	0	-0.033	-0.021	46.037	0.001	0.001	0.000	0.000	0.000	0.000
221	B	369	MET	0	-0.060	0.002	41.532	0.000	0.000	0.000	0.000	0.000	0.000
222	B	370	PHE	0	0.041	0.016	39.505	0.001	0.001	0.000	0.000	0.000	0.000
223	B	371	ASP	-1	-0.793	-0.881	45.440	-0.023	-0.023	0.000	0.000	0.000	0.000
224	B	372	PRO	0	0.038	0.032	48.607	0.000	0.000	0.000	0.000	0.000	0.000
225	B	373	LYS	1	0.879	0.939	50.515	0.020	0.020	0.000	0.000	0.000	0.000
226	B	374	GLY	0	0.038	0.030	51.678	0.001	0.001	0.000	0.000	0.000	0.000
227	B	375	ARG	1	0.863	0.924	52.719	0.019	0.019	0.000	0.000	0.000	0.000
228	B	376	LYS	1	0.964	0.977	51.044	0.027	0.027	0.000	0.000	0.000	0.000
229	B	377	VAL	0	-0.021	-0.013	48.788	0.002	0.002	0.000	0.000	0.000	0.000
230	B	378	PRO	0	-0.012	-0.003	49.018	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	379	CYS	0	-0.018	0.000	43.906	0.001	0.001	0.000	0.000	0.000	0.000
232	B	380	VAL	0	0.015	0.026	45.516	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	381	GLY	0	0.065	0.038	41.634	0.001	0.001	0.000	0.000	0.000	0.000
234	B	382	LEU	0	-0.064	-0.007	37.742	0.000	0.000	0.000	0.000	0.000	0.000
235	B	383	SER	0	0.008	0.012	34.062	0.000	0.000	0.000	0.000	0.000	0.000
236	B	384	ILE	0	0.016	0.002	32.654	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	385	GLY	0	0.037	0.008	30.297	-0.002	-0.002	0.000	0.000	0.000	0.000
238	B	386	VAL	0	-0.024	-0.025	27.004	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	387	GLU	-1	-0.793	-0.908	22.440	-0.078	-0.078	0.000	0.000	0.000	0.000
240	B	388	ARG	1	0.913	0.946	25.123	0.067	0.067	0.000	0.000	0.000	0.000
241	B	389	ILE	0	0.046	0.034	27.181	0.000	0.000	0.000	0.000	0.000	0.000
242	B	390	PHE	0	-0.011	0.001	23.525	0.003	0.003	0.000	0.000	0.000	0.000
243	B	391	SER	0	-0.066	-0.034	23.385	0.000	0.000	0.000	0.000	0.000	0.000
244	B	392	ILE	0	0.039	0.015	24.706	0.001	0.001	0.000	0.000	0.000	0.000
245	B	393	VAL	0	0.028	0.010	28.027	0.003	0.003	0.000	0.000	0.000	0.000
246	B	394	GLU	-1	-0.866	-0.928	21.485	-0.062	-0.062	0.000	0.000	0.000	0.000
247	B	395	GLN	0	-0.008	0.001	25.636	0.002	0.002	0.000	0.000	0.000	0.000
248	B	396	ARG	1	0.890	0.944	26.426	0.029	0.029	0.000	0.000	0.000	0.000
249	B	397	LEU	0	-0.005	-0.006	27.245	0.003	0.003	0.000	0.000	0.000	0.000
250	B	398	GLU	-1	-0.870	-0.919	22.458	-0.058	-0.058	0.000	0.000	0.000	0.000
251	B	399	ALA	0	-0.081	-0.027	27.012	0.001	0.001	0.000	0.000	0.000	0.000
252	B	400	LEU	0	-0.025	-0.016	30.008	0.002	0.002	0.000	0.000	0.000	0.000
253	B	401	GLU	-1	-1.008	-0.980	30.137	-0.007	-0.007	0.000	0.000	0.000	0.000
254	B	402	GLU	-1	-0.923	-0.959	29.983	-0.013	-0.013	0.000	0.000	0.000	0.000
255	B	403	LYS	1	0.809	0.897	23.958	-0.013	-0.013	0.000	0.000	0.000	0.000
256	B	404	ILE	0	0.003	0.006	23.896	0.002	0.002	0.000	0.000	0.000	0.000
257	B	405	ARG	1	0.800	0.902	24.311	-0.017	-0.017	0.000	0.000	0.000	0.000
258	B	406	THR	0	0.000	-0.006	20.524	-0.003	-0.003	0.000	0.000	0.000	0.000
259	B	407	THR	0	0.000	0.008	23.733	0.000	0.000	0.000	0.000	0.000	0.000
260	B	408	GLU	-1	-0.812	-0.907	26.030	0.007	0.007	0.000	0.000	0.000	0.000
261	B	409	THR	0	-0.067	-0.044	28.532	-0.002	-0.002	0.000	0.000	0.000	0.000
262	B	410	GLN	0	0.040	0.011	30.807	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	411	VAL	0	0.031	0.012	33.991	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	412	LEU	0	-0.019	0.008	29.884	0.004	0.004	0.000	0.000	0.000	0.000
265	B	413	VAL	0	0.023	0.017	33.369	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	414	ALA	0	-0.064	-0.039	34.300	0.006	0.006	0.000	0.000	0.000	0.000
267	B	415	SER	0	0.070	0.032	35.814	-0.002	-0.002	0.000	0.000	0.000	0.000
268	B	416	ALA	0	-0.035	-0.009	36.652	0.003	0.003	0.000	0.000	0.000	0.000
269	B	417	GLN	0	-0.019	-0.005	38.636	0.002	0.002	0.000	0.000	0.000	0.000
270	B	418	LYS	1	0.919	0.945	36.918	-0.070	-0.070	0.000	0.000	0.000	0.000
271	B	419	LYS	1	0.930	0.954	39.047	-0.060	-0.060	0.000	0.000	0.000	0.000
272	B	420	LEU	0	0.104	0.051	39.047	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	421	LEU	0	-0.061	-0.013	33.794	0.000	0.000	0.000	0.000	0.000	0.000
274	B	422	GLU	-1	-0.867	-0.944	37.315	0.066	0.066	0.000	0.000	0.000	0.000
275	B	423	GLU	-1	-0.811	-0.911	39.761	0.041	0.041	0.000	0.000	0.000	0.000
276	B	424	ARG	1	0.869	0.952	33.403	-0.070	-0.070	0.000	0.000	0.000	0.000
277	B	425	LEU	0	-0.031	-0.030	33.626	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	426	LYS	1	0.850	0.932	37.259	-0.041	-0.041	0.000	0.000	0.000	0.000
279	B	427	LEU	0	0.034	0.028	39.661	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	428	VAL	0	0.007	-0.015	33.851	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	429	SER	0	0.026	0.024	37.351	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	430	GLU	-1	-0.767	-0.870	38.536	0.033	0.033	0.000	0.000	0.000	0.000
283	B	431	LEU	0	-0.034	-0.024	37.791	-0.002	-0.002	0.000	0.000	0.000	0.000
284	B	432	TRP	0	-0.083	-0.052	31.489	0.000	0.000	0.000	0.000	0.000	0.000
285	B	433	ASP	-1	-0.928	-0.953	37.678	0.034	0.034	0.000	0.000	0.000	0.000
286	B	434	ALA	0	-0.031	-0.005	40.797	-0.002	-0.002	0.000	0.000	0.000	0.000
287	B	435	GLY	0	-0.041	-0.032	38.337	-0.003	-0.003	0.000	0.000	0.000	0.000
288	B	436	ILE	0	-0.090	-0.040	36.921	-0.002	-0.002	0.000	0.000	0.000	0.000
289	B	437	LYS	1	0.875	0.927	32.245	-0.011	-0.011	0.000	0.000	0.000	0.000
290	B	438	ALA	0	0.020	0.013	33.339	0.000	0.000	0.000	0.000	0.000	0.000
291	B	439	GLU	-1	-0.807	-0.861	26.504	0.060	0.060	0.000	0.000	0.000	0.000
292	B	440	LEU	0	0.041	0.008	30.061	-0.002	-0.002	0.000	0.000	0.000	0.000
293	B	441	LEU	0	-0.007	0.011	26.573	0.007	0.007	0.000	0.000	0.000	0.000
294	B	442	TYR	0	0.060	0.040	25.167	0.000	0.000	0.000	0.000	0.000	0.000
295	B	443	LYS	1	0.866	0.923	25.545	-0.102	-0.102	0.000	0.000	0.000	0.000
296	B	444	LYS	1	1.039	1.008	29.998	-0.118	-0.118	0.000	0.000	0.000	0.000
297	B	445	ASN	0	-0.024	-0.026	32.818	-0.010	-0.010	0.000	0.000	0.000	0.000
298	B	446	PRO	0	0.000	0.021	30.785	0.004	0.004	0.000	0.000	0.000	0.000
299	B	447	LYS	1	1.003	0.992	31.594	-0.090	-0.090	0.000	0.000	0.000	0.000
300	B	448	LEU	0	0.090	0.025	32.409	0.002	0.002	0.000	0.000	0.000	0.000
301	B	449	LEU	0	0.036	0.029	31.633	-0.002	-0.002	0.000	0.000	0.000	0.000
302	B	450	ASN	0	-0.004	-0.001	25.822	0.005	0.005	0.000	0.000	0.000	0.000
303	B	451	GLN	0	0.021	-0.009	28.491	0.001	0.001	0.000	0.000	0.000	0.000
304	B	452	LEU	0	0.039	0.018	30.546	-0.002	-0.002	0.000	0.000	0.000	0.000
305	B	453	GLN	0	0.027	0.012	27.351	0.002	0.002	0.000	0.000	0.000	0.000
306	B	454	TYR	0	-0.110	-0.078	23.357	0.000	0.000	0.000	0.000	0.000	0.000
307	B	455	CYS	0	-0.040	-0.011	26.865	-0.003	-0.003	0.000	0.000	0.000	0.000
308	B	456	GLU	-1	-0.862	-0.936	29.097	0.030	0.030	0.000	0.000	0.000	0.000
309	B	457	GLU	-1	-0.855	-0.916	23.859	0.010	0.010	0.000	0.000	0.000	0.000
310	B	458	ALA	0	-0.063	-0.028	24.180	-0.002	-0.002	0.000	0.000	0.000	0.000
311	B	459	GLY	0	-0.012	-0.016	26.126	-0.005	-0.005	0.000	0.000	0.000	0.000
312	B	460	ILE	0	-0.075	-0.029	28.529	-0.002	-0.002	0.000	0.000	0.000	0.000
313	B	461	PRO	0	0.016	0.021	31.563	0.001	0.001	0.000	0.000	0.000	0.000
314	B	462	LEU	0	-0.007	-0.008	35.090	0.000	0.000	0.000	0.000	0.000	0.000
315	B	463	VAL	0	0.013	-0.014	34.272	0.003	0.003	0.000	0.000	0.000	0.000
316	B	464	ALA	0	0.026	0.022	36.820	-0.002	-0.002	0.000	0.000	0.000	0.000
317	B	465	ILE	0	-0.056	-0.028	38.482	0.004	0.004	0.000	0.000	0.000	0.000
318	B	466	ILE	0	0.002	-0.001	40.123	-0.002	-0.002	0.000	0.000	0.000	0.000
319	B	467	GLY	0	0.036	0.010	41.709	0.003	0.003	0.000	0.000	0.000	0.000
320	B	468	GLU	-1	-0.914	-0.964	44.376	0.043	0.043	0.000	0.000	0.000	0.000
321	B	469	GLN	0	0.004	-0.004	47.236	0.000	0.000	0.000	0.000	0.000	0.000
322	B	470	GLU	-1	-0.803	-0.890	45.171	0.035	0.035	0.000	0.000	0.000	0.000
323	B	471	LEU	0	-0.083	-0.041	45.105	-0.001	-0.001	0.000	0.000	0.000	0.000
324	B	472	LYS	1	0.878	0.927	47.774	-0.035	-0.035	0.000	0.000	0.000	0.000
325	B	473	ASP	-1	-0.883	-0.917	51.190	0.027	0.027	0.000	0.000	0.000	0.000
326	B	474	GLY	0	-0.049	-0.019	50.934	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	475	VAL	0	-0.023	0.003	48.678	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	476	ILE	0	-0.014	-0.023	42.992	0.002	0.002	0.000	0.000	0.000	0.000
329	B	477	LYS	1	0.855	0.920	43.383	-0.035	-0.035	0.000	0.000	0.000	0.000
330	B	478	LEU	0	-0.033	-0.021	40.314	0.002	0.002	0.000	0.000	0.000	0.000
331	B	479	ARG	1	0.836	0.892	38.413	-0.034	-0.034	0.000	0.000	0.000	0.000
332	B	480	SER	0	-0.003	0.004	38.929	0.001	0.001	0.000	0.000	0.000	0.000
333	B	481	VAL	0	-0.021	-0.007	32.609	0.000	0.000	0.000	0.000	0.000	0.000
334	B	482	THR	0	0.020	0.011	35.302	0.001	0.001	0.000	0.000	0.000	0.000
335	B	483	SER	0	-0.015	-0.035	37.161	0.001	0.001	0.000	0.000	0.000	0.000
336	B	484	ARG	1	0.876	0.931	36.220	-0.024	-0.024	0.000	0.000	0.000	0.000
337	B	485	GLU	-1	-0.858	-0.887	40.507	0.016	0.016	0.000	0.000	0.000	0.000
338	B	486	GLU	-1	-0.825	-0.921	42.603	0.033	0.033	0.000	0.000	0.000	0.000
339	B	487	VAL	0	0.004	0.007	45.025	-0.001	-0.001	0.000	0.000	0.000	0.000
340	B	488	ASP	-1	-0.894	-0.937	45.838	0.026	0.026	0.000	0.000	0.000	0.000
341	B	489	VAL	0	-0.024	-0.010	46.835	-0.002	-0.002	0.000	0.000	0.000	0.000
342	B	490	ARG	1	0.963	0.995	48.666	-0.019	-0.019	0.000	0.000	0.000	0.000
343	B	491	ARG	1	0.844	0.902	43.915	-0.036	-0.036	0.000	0.000	0.000	0.000
344	B	492	GLU	-1	-0.911	-0.952	47.503	0.023	0.023	0.000	0.000	0.000	0.000
345	B	493	ASP	-1	-0.849	-0.934	48.888	0.019	0.019	0.000	0.000	0.000	0.000
346	B	494	LEU	0	0.013	0.014	42.437	-0.001	-0.001	0.000	0.000	0.000	0.000
347	B	495	VAL	0	0.028	0.000	43.528	0.000	0.000	0.000	0.000	0.000	0.000
348	B	496	GLU	-1	-0.889	-0.937	44.216	0.014	0.014	0.000	0.000	0.000	0.000
349	B	497	GLU	-1	-0.833	-0.897	44.836	0.016	0.016	0.000	0.000	0.000	0.000
350	B	498	ILE	0	-0.058	-0.043	39.460	-0.001	-0.001	0.000	0.000	0.000	0.000
351	B	499	LYS	1	0.888	0.943	41.231	-0.020	-0.020	0.000	0.000	0.000	0.000
352	B	500	ARG	1	0.837	0.923	42.966	-0.017	-0.017	0.000	0.000	0.000	0.000
353	B	501	ARG	1	0.836	0.914	41.667	-0.020	-0.020	0.000	0.000	0.000	0.000
354	B	502	THR	0	-0.035	0.007	37.994	0.000	0.000	0.000	0.000	0.000	0.000

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