FMO DATABASE

FMODB ID: 3994L

Calculation Name: 4X5O-B-Xray372

Preferred Name: Histidyl-tRNA synthetase

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	354
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5315570.707441
FMO2-HF: Nuclear repulsion	5173730.945812
FMO2-HF: Total energy	-141839.761629
FMO2-MP2: Total energy	-142254.10663

3D Structure Molmil

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.
-7.344	-2.077	1.354	-2.612	-4.01	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 : 0.076 / q_NPA : 0.033

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	-0.003	0.011	2.348	-7.591	-2.566	1.355	-2.587	-3.794	0.019
4	B	57	LYS	1	0.875	0.931	4.666	0.293	0.535	-0.001	-0.025	-0.216	0.000
5	B	58	THR	0	0.050	0.027	7.874	-0.082	-0.082	0.000	0.000	0.000	0.000
6	B	59	PRO	0	0.064	0.021	10.974	-0.001	-0.001	0.000	0.000	0.000	0.000
7	B	60	LYS	1	0.942	0.964	13.431	0.359	0.359	0.000	0.000	0.000	0.000
8	B	61	GLY	0	0.044	0.023	15.328	0.014	0.014	0.000	0.000	0.000	0.000
9	B	62	THR	0	0.061	0.037	14.759	0.013	0.013	0.000	0.000	0.000	0.000
10	B	63	ARG	1	0.886	0.947	13.838	0.207	0.207	0.000	0.000	0.000	0.000
11	B	64	ASP	-1	-0.849	-0.912	11.332	-0.272	-0.272	0.000	0.000	0.000	0.000
12	B	65	TYR	0	-0.054	-0.066	14.317	0.002	0.002	0.000	0.000	0.000	0.000
13	B	66	SER	0	0.001	-0.013	14.594	0.020	0.020	0.000	0.000	0.000	0.000
14	B	67	PRO	0	0.055	-0.004	16.166	0.007	0.007	0.000	0.000	0.000	0.000
15	B	68	ARG	1	0.816	0.891	18.669	0.112	0.112	0.000	0.000	0.000	0.000
16	B	69	GLN	0	0.057	0.045	16.174	-0.007	-0.007	0.000	0.000	0.000	0.000
17	B	70	MET	0	-0.058	-0.023	19.873	0.003	0.003	0.000	0.000	0.000	0.000
18	B	71	ALA	0	0.057	0.046	22.187	0.006	0.006	0.000	0.000	0.000	0.000
19	B	72	VAL	0	0.031	0.023	23.966	0.007	0.007	0.000	0.000	0.000	0.000
20	B	73	ARG	1	0.898	0.952	21.262	0.103	0.103	0.000	0.000	0.000	0.000
21	B	74	GLU	-1	-0.907	-0.962	25.320	-0.050	-0.050	0.000	0.000	0.000	0.000
22	B	75	LYS	1	0.866	0.928	27.534	0.054	0.054	0.000	0.000	0.000	0.000
23	B	76	VAL	0	0.013	0.020	28.735	0.003	0.003	0.000	0.000	0.000	0.000
24	B	77	PHE	0	0.024	-0.018	26.363	0.002	0.002	0.000	0.000	0.000	0.000
25	B	78	ASP	-1	-0.857	-0.883	31.214	-0.034	-0.034	0.000	0.000	0.000	0.000
26	B	79	VAL	0	0.016	0.005	33.785	0.003	0.003	0.000	0.000	0.000	0.000
27	B	80	ILE	0	-0.009	0.003	32.481	0.002	0.002	0.000	0.000	0.000	0.000
28	B	81	ILE	0	0.009	0.003	32.873	0.003	0.003	0.000	0.000	0.000	0.000
29	B	82	ARG	1	0.817	0.880	36.597	0.037	0.037	0.000	0.000	0.000	0.000
30	B	83	CYS	0	-0.069	-0.009	38.963	0.003	0.003	0.000	0.000	0.000	0.000
31	B	84	PHE	0	0.063	-0.004	35.564	0.002	0.002	0.000	0.000	0.000	0.000
32	B	85	LYS	1	0.960	0.973	38.124	0.035	0.035	0.000	0.000	0.000	0.000
33	B	86	ARG	1	0.836	0.930	41.757	0.035	0.035	0.000	0.000	0.000	0.000
34	B	87	HIS	1	0.810	0.879	44.232	0.034	0.034	0.000	0.000	0.000	0.000
35	B	88	GLY	0	-0.007	0.014	45.769	0.000	0.000	0.000	0.000	0.000	0.000
36	B	89	ALA	0	-0.028	-0.009	42.350	0.000	0.000	0.000	0.000	0.000	0.000
37	B	90	GLU	-1	-0.857	-0.941	42.676	-0.031	-0.031	0.000	0.000	0.000	0.000
38	B	91	VAL	0	-0.038	-0.023	36.332	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	92	ILE	0	-0.016	-0.004	37.203	0.002	0.002	0.000	0.000	0.000	0.000
40	B	93	ASP	-1	-0.773	-0.869	31.082	-0.067	-0.067	0.000	0.000	0.000	0.000
41	B	94	THR	0	-0.100	-0.040	33.492	0.002	0.002	0.000	0.000	0.000	0.000
42	B	95	PRO	0	0.044	0.013	30.977	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	96	VAL	0	0.002	0.001	24.635	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	97	PHE	0	-0.044	-0.022	26.638	-0.008	-0.008	0.000	0.000	0.000	0.000
45	B	98	GLU	-1	-0.725	-0.841	29.426	-0.056	-0.056	0.000	0.000	0.000	0.000
46	B	99	LEU	0	0.061	0.021	31.958	-0.006	-0.006	0.000	0.000	0.000	0.000
47	B	100	LYS	1	0.867	0.931	29.293	0.098	0.098	0.000	0.000	0.000	0.000
48	B	101	GLU	-1	-0.932	-0.977	33.730	-0.058	-0.058	0.000	0.000	0.000	0.000
49	B	102	THR	0	-0.050	-0.021	36.515	0.003	0.003	0.000	0.000	0.000	0.000
50	B	103	LEU	0	-0.089	-0.032	31.669	0.001	0.001	0.000	0.000	0.000	0.000
51	B	104	MET	0	0.000	-0.003	35.094	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	105	GLY	0	0.032	0.034	38.295	0.002	0.002	0.000	0.000	0.000	0.000
53	B	106	LYS	1	0.940	0.958	40.608	0.050	0.050	0.000	0.000	0.000	0.000
54	B	107	TYR	0	-0.052	-0.011	40.934	0.000	0.000	0.000	0.000	0.000	0.000
55	B	108	GLY	0	0.113	0.053	38.741	0.001	0.001	0.000	0.000	0.000	0.000
56	B	109	GLU	-1	-0.932	-0.967	37.215	-0.071	-0.071	0.000	0.000	0.000	0.000
57	B	110	ASP	-1	-0.934	-0.963	33.750	-0.082	-0.082	0.000	0.000	0.000	0.000
58	B	111	SER	0	0.053	0.015	33.223	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	112	LYS	1	0.826	0.897	29.488	0.105	0.105	0.000	0.000	0.000	0.000
60	B	113	LEU	0	-0.033	0.003	28.473	-0.008	-0.008	0.000	0.000	0.000	0.000
61	B	114	ILE	0	0.011	0.024	28.067	-0.008	-0.008	0.000	0.000	0.000	0.000
62	B	115	TYR	0	0.011	-0.015	19.928	-0.008	-0.008	0.000	0.000	0.000	0.000
63	B	116	ASP	-1	-0.781	-0.875	26.010	-0.099	-0.099	0.000	0.000	0.000	0.000
64	B	117	LEU	0	-0.047	-0.016	24.177	-0.014	-0.014	0.000	0.000	0.000	0.000
65	B	118	LYS	1	0.908	0.943	21.773	0.148	0.148	0.000	0.000	0.000	0.000
66	B	119	ASP	-1	-0.814	-0.926	25.753	-0.074	-0.074	0.000	0.000	0.000	0.000
67	B	120	GLN	0	-0.061	-0.037	24.374	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	121	GLY	0	0.009	0.030	27.727	0.003	0.003	0.000	0.000	0.000	0.000
69	B	122	GLY	0	-0.040	-0.030	30.815	0.006	0.006	0.000	0.000	0.000	0.000
70	B	123	GLU	-1	-0.906	-0.945	31.506	-0.055	-0.055	0.000	0.000	0.000	0.000
71	B	124	LEU	0	0.000	0.000	30.735	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	125	LEU	0	0.017	0.020	28.430	0.001	0.001	0.000	0.000	0.000	0.000
73	B	126	SER	0	-0.004	-0.016	28.036	-0.006	-0.006	0.000	0.000	0.000	0.000
74	B	127	LEU	0	-0.030	-0.017	22.768	0.005	0.005	0.000	0.000	0.000	0.000
75	B	128	ARG	1	0.831	0.922	27.529	0.076	0.076	0.000	0.000	0.000	0.000
76	B	129	TYR	0	0.059	0.022	28.800	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	130	ASP	-1	-0.771	-0.871	30.060	-0.072	-0.072	0.000	0.000	0.000	0.000
78	B	131	LEU	0	-0.033	-0.011	31.456	0.000	0.000	0.000	0.000	0.000	0.000
79	B	132	THR	0	-0.015	-0.021	33.926	0.004	0.004	0.000	0.000	0.000	0.000
80	B	133	VAL	0	0.009	0.003	36.488	0.004	0.004	0.000	0.000	0.000	0.000
81	B	134	PRO	0	-0.020	-0.014	33.878	0.003	0.003	0.000	0.000	0.000	0.000
82	B	135	PHE	0	0.020	0.015	37.092	0.004	0.004	0.000	0.000	0.000	0.000
83	B	136	ALA	0	0.032	0.020	39.590	0.003	0.003	0.000	0.000	0.000	0.000
84	B	137	ARG	1	0.838	0.885	36.162	0.056	0.056	0.000	0.000	0.000	0.000
85	B	138	TYR	0	-0.024	-0.018	40.149	0.003	0.003	0.000	0.000	0.000	0.000
86	B	139	LEU	0	0.003	0.004	42.048	0.003	0.003	0.000	0.000	0.000	0.000
87	B	140	ALA	0	0.015	0.009	45.104	0.002	0.002	0.000	0.000	0.000	0.000
88	B	141	MET	0	-0.058	-0.026	40.793	0.001	0.001	0.000	0.000	0.000	0.000
89	B	142	ASN	0	-0.032	-0.017	44.383	0.001	0.001	0.000	0.000	0.000	0.000
90	B	143	LYS	1	0.821	0.903	47.018	0.034	0.034	0.000	0.000	0.000	0.000
91	B	144	LEU	0	0.007	0.018	45.753	0.002	0.002	0.000	0.000	0.000	0.000
92	B	145	THR	0	-0.054	-0.050	49.539	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	146	ASN	0	-0.028	-0.023	50.421	0.001	0.001	0.000	0.000	0.000	0.000
94	B	147	ILE	0	-0.045	0.000	43.763	0.000	0.000	0.000	0.000	0.000	0.000
95	B	148	LYS	1	0.827	0.900	44.866	0.031	0.031	0.000	0.000	0.000	0.000
96	B	149	ARG	1	0.829	0.911	36.653	0.052	0.052	0.000	0.000	0.000	0.000
97	B	150	TYR	0	0.025	0.008	35.306	0.000	0.000	0.000	0.000	0.000	0.000
98	B	151	HIS	0	-0.014	-0.028	33.138	0.003	0.003	0.000	0.000	0.000	0.000
99	B	152	ILE	0	0.015	0.003	29.465	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	153	ALA	0	-0.001	0.003	28.299	0.001	0.001	0.000	0.000	0.000	0.000
101	B	154	LYS	1	0.831	0.922	19.160	0.141	0.141	0.000	0.000	0.000	0.000
102	B	155	VAL	0	-0.017	0.013	25.923	0.005	0.005	0.000	0.000	0.000	0.000
103	B	156	TYR	0	-0.056	-0.064	21.494	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	157	ARG	1	0.933	0.965	25.031	0.100	0.100	0.000	0.000	0.000	0.000
105	B	158	ARG	1	0.842	0.916	21.678	0.163	0.163	0.000	0.000	0.000	0.000
106	B	159	ASP	-1	-0.875	-0.921	22.948	-0.147	-0.147	0.000	0.000	0.000	0.000
107	B	168	TYR	0	0.034	0.017	17.184	-0.013	-0.013	0.000	0.000	0.000	0.000
108	B	169	ARG	1	0.771	0.864	19.231	0.203	0.203	0.000	0.000	0.000	0.000
109	B	170	GLU	-1	-0.827	-0.884	19.076	-0.155	-0.155	0.000	0.000	0.000	0.000
110	B	171	PHE	0	-0.055	-0.021	21.075	-0.008	-0.008	0.000	0.000	0.000	0.000
111	B	172	TYR	0	-0.015	-0.019	22.937	0.002	0.002	0.000	0.000	0.000	0.000
112	B	173	GLN	0	-0.034	-0.023	26.425	-0.006	-0.006	0.000	0.000	0.000	0.000
113	B	174	CYS	0	-0.016	-0.027	30.018	0.002	0.002	0.000	0.000	0.000	0.000
114	B	175	ASP	-1	-0.803	-0.891	32.560	-0.068	-0.068	0.000	0.000	0.000	0.000
115	B	176	PHE	0	-0.019	-0.019	36.052	0.002	0.002	0.000	0.000	0.000	0.000
116	B	177	ASP	-1	-0.778	-0.852	39.598	-0.052	-0.052	0.000	0.000	0.000	0.000
117	B	178	ILE	0	-0.006	-0.003	42.492	0.002	0.002	0.000	0.000	0.000	0.000
118	B	179	ALA	0	0.023	0.008	46.009	0.000	0.000	0.000	0.000	0.000	0.000
119	B	180	GLY	0	0.036	0.004	47.943	0.001	0.001	0.000	0.000	0.000	0.000
120	B	181	ASN	0	-0.116	-0.056	51.717	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	182	PHE	0	0.016	0.011	50.495	0.001	0.001	0.000	0.000	0.000	0.000
122	B	183	ASP	-1	-0.880	-0.941	55.964	-0.024	-0.024	0.000	0.000	0.000	0.000
123	B	184	PRO	0	-0.032	-0.023	56.195	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	185	MET	0	0.002	0.019	53.139	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	186	ILE	0	0.020	0.018	52.975	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	187	PRO	0	0.002	-0.009	49.670	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	188	ASP	-1	-0.733	-0.858	48.282	-0.037	-0.037	0.000	0.000	0.000	0.000
128	B	189	ALA	0	0.041	0.020	48.211	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	190	GLU	-1	-0.794	-0.856	46.664	-0.032	-0.032	0.000	0.000	0.000	0.000
130	B	191	CYS	0	-0.046	-0.006	44.068	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	192	LEU	0	0.082	0.036	43.750	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	193	LYS	1	0.875	0.952	44.932	0.030	0.030	0.000	0.000	0.000	0.000
133	B	194	ILE	0	-0.003	-0.009	40.922	0.000	0.000	0.000	0.000	0.000	0.000
134	B	195	MET	0	-0.017	-0.006	39.796	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	196	CYS	0	0.007	0.016	40.490	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	197	GLU	-1	-0.794	-0.877	42.524	-0.033	-0.033	0.000	0.000	0.000	0.000
137	B	198	ILE	0	-0.022	0.001	36.402	0.000	0.000	0.000	0.000	0.000	0.000
138	B	199	LEU	0	-0.008	-0.008	36.360	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	200	SER	0	-0.015	-0.013	38.417	0.000	0.000	0.000	0.000	0.000	0.000
140	B	201	SER	0	-0.093	-0.063	38.856	0.001	0.001	0.000	0.000	0.000	0.000
141	B	202	LEU	0	-0.043	-0.024	32.697	0.000	0.000	0.000	0.000	0.000	0.000
142	B	203	GLN	0	-0.006	0.019	34.850	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	204	ILE	0	0.008	0.003	32.164	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	205	GLY	0	0.016	0.010	34.572	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	206	ASP	-1	-0.822	-0.883	37.314	-0.039	-0.039	0.000	0.000	0.000	0.000
146	B	207	PHE	0	-0.024	-0.038	39.022	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	208	LEU	0	0.030	0.032	40.749	0.002	0.002	0.000	0.000	0.000	0.000
148	B	209	VAL	0	-0.029	-0.023	41.491	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	210	LYS	1	0.917	0.980	42.532	0.051	0.051	0.000	0.000	0.000	0.000
150	B	211	VAL	0	0.034	0.000	44.329	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	212	ASN	0	0.012	-0.006	47.031	0.003	0.003	0.000	0.000	0.000	0.000
152	B	213	ASP	-1	-0.754	-0.884	48.785	-0.037	-0.037	0.000	0.000	0.000	0.000
153	B	214	ARG	1	0.830	0.902	47.462	0.043	0.043	0.000	0.000	0.000	0.000
154	B	215	ARG	1	0.764	0.858	49.636	0.034	0.034	0.000	0.000	0.000	0.000
155	B	216	ILE	0	-0.042	-0.013	52.943	0.001	0.001	0.000	0.000	0.000	0.000
156	B	217	LEU	0	-0.013	0.002	48.211	0.000	0.000	0.000	0.000	0.000	0.000
157	B	218	ASP	-1	-0.883	-0.903	52.479	-0.038	-0.038	0.000	0.000	0.000	0.000
158	B	294	GLN	0	-0.042	-0.041	55.252	0.001	0.001	0.000	0.000	0.000	0.000
159	B	295	ALA	0	0.044	0.019	57.154	0.000	0.000	0.000	0.000	0.000	0.000
160	B	296	LEU	0	-0.025	-0.015	58.164	0.000	0.000	0.000	0.000	0.000	0.000
161	B	297	GLU	-1	-0.873	-0.946	58.558	-0.027	-0.027	0.000	0.000	0.000	0.000
162	B	298	GLY	0	0.015	0.002	55.600	0.000	0.000	0.000	0.000	0.000	0.000
163	B	299	LEU	0	-0.024	-0.008	55.956	0.000	0.000	0.000	0.000	0.000	0.000
164	B	300	GLY	0	-0.009	0.006	58.011	0.001	0.001	0.000	0.000	0.000	0.000
165	B	301	ASP	-1	-0.792	-0.895	54.912	-0.031	-0.031	0.000	0.000	0.000	0.000
166	B	302	LEU	0	-0.014	-0.009	51.918	0.000	0.000	0.000	0.000	0.000	0.000
167	B	303	LYS	1	0.799	0.881	55.069	0.026	0.026	0.000	0.000	0.000	0.000
168	B	304	LEU	0	-0.054	-0.017	58.096	0.001	0.001	0.000	0.000	0.000	0.000
169	B	305	LEU	0	0.000	0.004	50.374	0.000	0.000	0.000	0.000	0.000	0.000
170	B	306	PHE	0	0.037	0.016	52.519	0.000	0.000	0.000	0.000	0.000	0.000
171	B	307	GLU	-1	-0.772	-0.860	55.662	-0.025	-0.025	0.000	0.000	0.000	0.000
172	B	308	TYR	0	-0.015	-0.012	54.523	0.000	0.000	0.000	0.000	0.000	0.000
173	B	309	LEU	0	0.006	0.001	49.795	0.000	0.000	0.000	0.000	0.000	0.000
174	B	310	THR	0	-0.016	-0.023	53.076	0.000	0.000	0.000	0.000	0.000	0.000
175	B	311	LEU	0	-0.070	-0.034	55.841	0.001	0.001	0.000	0.000	0.000	0.000
176	B	312	PHE	0	-0.061	-0.024	50.912	0.000	0.000	0.000	0.000	0.000	0.000
177	B	313	GLY	0	0.005	0.021	51.616	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	314	ILE	0	-0.067	-0.056	47.144	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	315	ASP	-1	-0.886	-0.950	49.671	-0.030	-0.030	0.000	0.000	0.000	0.000
180	B	316	ASP	-1	-0.866	-0.930	49.802	-0.033	-0.033	0.000	0.000	0.000	0.000
181	B	317	LYS	1	0.812	0.903	44.207	0.037	0.037	0.000	0.000	0.000	0.000
182	B	318	ILE	0	-0.026	-0.015	45.745	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	319	SER	0	-0.020	-0.010	46.948	0.001	0.001	0.000	0.000	0.000	0.000
184	B	320	PHE	0	-0.014	-0.002	47.986	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	321	ASP	-1	-0.817	-0.901	46.251	-0.045	-0.045	0.000	0.000	0.000	0.000
186	B	322	LEU	0	0.015	0.000	47.792	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	323	SER	0	-0.069	-0.054	45.653	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	324	LEU	0	-0.036	-0.002	41.310	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	325	ALA	0	0.032	0.020	43.449	0.002	0.002	0.000	0.000	0.000	0.000
190	B	326	ARG	1	0.926	0.963	36.027	0.069	0.069	0.000	0.000	0.000	0.000
191	B	327	GLY	0	0.008	0.005	39.776	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	328	LEU	0	-0.005	-0.017	40.556	0.002	0.002	0.000	0.000	0.000	0.000
193	B	329	ASP	-1	-0.903	-0.952	42.065	-0.056	-0.056	0.000	0.000	0.000	0.000
194	B	330	TYR	0	-0.029	-0.030	40.325	0.000	0.000	0.000	0.000	0.000	0.000
195	B	331	TYR	0	-0.068	-0.023	40.831	0.000	0.000	0.000	0.000	0.000	0.000
196	B	332	THR	0	-0.098	-0.085	45.893	0.000	0.000	0.000	0.000	0.000	0.000
197	B	333	GLY	0	0.009	0.011	48.822	0.002	0.002	0.000	0.000	0.000	0.000
198	B	334	VAL	0	0.028	0.021	47.513	-0.002	-0.002	0.000	0.000	0.000	0.000
199	B	335	ILE	0	-0.007	0.006	43.421	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	336	TYR	0	-0.019	-0.047	41.952	0.002	0.002	0.000	0.000	0.000	0.000
201	B	337	GLU	-1	-0.962	-0.985	37.225	-0.068	-0.068	0.000	0.000	0.000	0.000
202	B	338	ALA	0	-0.036	-0.002	38.159	0.002	0.002	0.000	0.000	0.000	0.000
203	B	339	VAL	0	-0.022	-0.021	37.040	-0.004	-0.004	0.000	0.000	0.000	0.000
204	B	340	LEU	0	-0.040	-0.017	33.169	0.002	0.002	0.000	0.000	0.000	0.000
205	B	341	LEU	0	-0.032	-0.009	36.932	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	342	GLN	0	-0.003	-0.003	32.178	0.000	0.000	0.000	0.000	0.000	0.000
207	B	355	GLY	0	0.005	-0.007	33.253	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	356	SER	0	0.048	0.025	31.688	0.001	0.001	0.000	0.000	0.000	0.000
209	B	357	VAL	0	-0.017	-0.009	32.714	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	358	ALA	0	0.020	0.004	33.821	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	359	ALA	0	0.017	0.026	36.133	0.001	0.001	0.000	0.000	0.000	0.000
212	B	360	GLY	0	0.032	0.017	38.341	0.000	0.000	0.000	0.000	0.000	0.000
213	B	361	GLY	0	0.063	0.026	40.784	0.000	0.000	0.000	0.000	0.000	0.000
214	B	362	ARG	1	0.777	0.859	44.438	0.035	0.035	0.000	0.000	0.000	0.000
215	B	363	TYR	0	0.029	-0.032	41.486	0.000	0.000	0.000	0.000	0.000	0.000
216	B	364	ASP	-1	-0.772	-0.865	46.260	-0.037	-0.037	0.000	0.000	0.000	0.000
217	B	365	GLY	0	-0.037	-0.021	48.145	0.002	0.002	0.000	0.000	0.000	0.000
218	B	366	LEU	0	-0.007	-0.005	40.517	0.000	0.000	0.000	0.000	0.000	0.000
219	B	367	VAL	0	0.045	0.015	44.102	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	368	GLY	0	-0.031	-0.023	46.329	0.001	0.001	0.000	0.000	0.000	0.000
221	B	369	MET	0	-0.062	-0.008	41.924	0.001	0.001	0.000	0.000	0.000	0.000
222	B	370	PHE	0	0.032	0.016	40.183	0.000	0.000	0.000	0.000	0.000	0.000
223	B	371	ASP	-1	-0.777	-0.864	46.113	-0.031	-0.031	0.000	0.000	0.000	0.000
224	B	372	PRO	0	0.001	0.000	49.322	0.000	0.000	0.000	0.000	0.000	0.000
225	B	373	LYS	1	0.886	0.942	51.290	0.028	0.028	0.000	0.000	0.000	0.000
226	B	374	GLY	0	0.035	0.027	52.463	0.001	0.001	0.000	0.000	0.000	0.000
227	B	375	ARG	1	0.884	0.942	53.490	0.027	0.027	0.000	0.000	0.000	0.000
228	B	376	LYS	1	0.944	0.960	50.977	0.035	0.035	0.000	0.000	0.000	0.000
229	B	377	VAL	0	-0.028	-0.008	49.212	0.002	0.002	0.000	0.000	0.000	0.000
230	B	378	PRO	0	-0.013	-0.006	49.575	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	379	CYS	0	-0.013	-0.002	44.591	0.000	0.000	0.000	0.000	0.000	0.000
232	B	380	VAL	0	0.005	0.018	45.779	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	381	GLY	0	0.052	0.024	42.268	0.001	0.001	0.000	0.000	0.000	0.000
234	B	382	LEU	0	-0.052	0.003	38.119	0.000	0.000	0.000	0.000	0.000	0.000
235	B	383	SER	0	0.017	0.017	34.580	0.000	0.000	0.000	0.000	0.000	0.000
236	B	384	ILE	0	0.018	0.002	32.650	0.000	0.000	0.000	0.000	0.000	0.000
237	B	385	GLY	0	0.044	0.032	30.469	-0.004	-0.004	0.000	0.000	0.000	0.000
238	B	386	VAL	0	-0.032	-0.042	27.408	-0.003	-0.003	0.000	0.000	0.000	0.000
239	B	387	GLU	-1	-0.759	-0.866	22.606	-0.123	-0.123	0.000	0.000	0.000	0.000
240	B	388	ARG	1	0.891	0.948	24.881	0.088	0.088	0.000	0.000	0.000	0.000
241	B	389	ILE	0	0.037	0.033	27.128	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	390	PHE	0	0.005	0.004	23.693	0.003	0.003	0.000	0.000	0.000	0.000
243	B	391	SER	0	-0.052	-0.030	23.270	0.000	0.000	0.000	0.000	0.000	0.000
244	B	392	ILE	0	0.045	0.021	24.582	0.001	0.001	0.000	0.000	0.000	0.000
245	B	393	VAL	0	0.016	0.005	28.157	0.004	0.004	0.000	0.000	0.000	0.000
246	B	394	GLU	-1	-0.882	-0.939	21.342	-0.118	-0.118	0.000	0.000	0.000	0.000
247	B	395	GLN	0	-0.005	-0.002	25.678	0.002	0.002	0.000	0.000	0.000	0.000
248	B	396	ARG	1	0.863	0.924	26.562	0.053	0.053	0.000	0.000	0.000	0.000
249	B	397	LEU	0	-0.009	-0.008	27.330	0.003	0.003	0.000	0.000	0.000	0.000
250	B	398	GLU	-1	-0.844	-0.901	22.465	-0.103	-0.103	0.000	0.000	0.000	0.000
251	B	399	ALA	0	-0.072	-0.027	27.118	0.003	0.003	0.000	0.000	0.000	0.000
252	B	400	LEU	0	-0.020	-0.016	30.168	0.004	0.004	0.000	0.000	0.000	0.000
253	B	401	GLU	-1	-0.990	-0.970	30.027	-0.029	-0.029	0.000	0.000	0.000	0.000
254	B	402	GLU	-1	-0.941	-0.976	29.921	-0.043	-0.043	0.000	0.000	0.000	0.000
255	B	403	LYS	1	0.807	0.893	24.434	0.027	0.027	0.000	0.000	0.000	0.000
256	B	404	ILE	0	0.001	-0.004	24.141	0.004	0.004	0.000	0.000	0.000	0.000
257	B	405	ARG	1	0.797	0.911	24.447	0.015	0.015	0.000	0.000	0.000	0.000
258	B	406	THR	0	0.008	-0.006	20.577	-0.005	-0.005	0.000	0.000	0.000	0.000
259	B	407	THR	0	-0.032	-0.013	23.625	0.001	0.001	0.000	0.000	0.000	0.000
260	B	408	GLU	-1	-0.782	-0.883	26.141	-0.022	-0.022	0.000	0.000	0.000	0.000
261	B	409	THR	0	-0.083	-0.049	28.458	0.000	0.000	0.000	0.000	0.000	0.000
262	B	410	GLN	0	0.038	0.008	30.787	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	411	VAL	0	0.026	0.011	33.886	0.000	0.000	0.000	0.000	0.000	0.000
264	B	412	LEU	0	-0.026	0.003	29.602	0.002	0.002	0.000	0.000	0.000	0.000
265	B	413	VAL	0	0.035	0.021	33.210	0.000	0.000	0.000	0.000	0.000	0.000
266	B	414	ALA	0	-0.050	-0.031	34.019	0.004	0.004	0.000	0.000	0.000	0.000
267	B	415	SER	0	0.060	0.030	35.845	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	416	ALA	0	-0.042	-0.013	36.780	0.003	0.003	0.000	0.000	0.000	0.000
269	B	417	GLN	0	-0.024	-0.004	38.752	0.001	0.001	0.000	0.000	0.000	0.000
270	B	418	LYS	1	0.935	0.949	36.632	-0.058	-0.058	0.000	0.000	0.000	0.000
271	B	419	LYS	1	0.936	0.956	38.679	-0.049	-0.049	0.000	0.000	0.000	0.000
272	B	420	LEU	0	0.103	0.064	39.181	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	421	LEU	0	-0.063	-0.016	33.429	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	422	GLU	-1	-0.858	-0.936	37.141	0.049	0.049	0.000	0.000	0.000	0.000
275	B	423	GLU	-1	-0.765	-0.885	39.550	0.025	0.025	0.000	0.000	0.000	0.000
276	B	424	ARG	1	0.856	0.936	32.754	-0.049	-0.049	0.000	0.000	0.000	0.000
277	B	425	LEU	0	-0.019	-0.021	33.038	-0.002	-0.002	0.000	0.000	0.000	0.000
278	B	426	LYS	1	0.827	0.926	36.686	-0.027	-0.027	0.000	0.000	0.000	0.000
279	B	427	LEU	0	0.042	0.036	39.418	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	428	VAL	0	-0.019	-0.019	33.438	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	429	SER	0	-0.024	-0.015	36.876	-0.002	-0.002	0.000	0.000	0.000	0.000
282	B	430	GLU	-1	-0.775	-0.871	38.462	0.018	0.018	0.000	0.000	0.000	0.000
283	B	431	LEU	0	-0.027	-0.018	37.707	-0.002	-0.002	0.000	0.000	0.000	0.000
284	B	432	TRP	0	-0.077	-0.056	31.254	0.000	0.000	0.000	0.000	0.000	0.000
285	B	433	ASP	-1	-0.884	-0.935	37.566	0.013	0.013	0.000	0.000	0.000	0.000
286	B	434	ALA	0	-0.037	-0.001	40.849	-0.002	-0.002	0.000	0.000	0.000	0.000
287	B	435	GLY	0	0.011	0.003	38.737	-0.002	-0.002	0.000	0.000	0.000	0.000
288	B	436	ILE	0	-0.069	-0.024	36.837	-0.003	-0.003	0.000	0.000	0.000	0.000
289	B	437	LYS	1	0.863	0.917	32.368	0.018	0.018	0.000	0.000	0.000	0.000
290	B	438	ALA	0	0.023	0.009	33.240	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	439	GLU	-1	-0.804	-0.852	26.460	0.015	0.015	0.000	0.000	0.000	0.000
292	B	440	LEU	0	0.022	0.000	29.846	0.001	0.001	0.000	0.000	0.000	0.000
293	B	441	LEU	0	-0.001	0.017	26.197	0.005	0.005	0.000	0.000	0.000	0.000
294	B	442	TYR	0	0.072	0.038	25.351	0.003	0.003	0.000	0.000	0.000	0.000
295	B	443	LYS	1	0.872	0.931	25.331	-0.066	-0.066	0.000	0.000	0.000	0.000
296	B	444	LYS	1	1.033	1.003	29.765	-0.102	-0.102	0.000	0.000	0.000	0.000
297	B	445	ASN	0	-0.025	-0.025	32.534	-0.008	-0.008	0.000	0.000	0.000	0.000
298	B	446	PRO	0	0.001	0.028	31.150	0.006	0.006	0.000	0.000	0.000	0.000
299	B	447	LYS	1	0.983	0.980	31.565	-0.068	-0.068	0.000	0.000	0.000	0.000
300	B	448	LEU	0	0.085	0.035	32.395	0.000	0.000	0.000	0.000	0.000	0.000
301	B	449	LEU	0	0.062	0.037	31.712	-0.002	-0.002	0.000	0.000	0.000	0.000
302	B	450	ASN	0	-0.013	-0.002	25.894	0.003	0.003	0.000	0.000	0.000	0.000
303	B	451	GLN	0	-0.005	-0.026	28.618	0.001	0.001	0.000	0.000	0.000	0.000
304	B	452	LEU	0	0.044	0.024	30.708	-0.003	-0.003	0.000	0.000	0.000	0.000
305	B	453	GLN	0	0.039	0.012	27.386	0.002	0.002	0.000	0.000	0.000	0.000
306	B	454	TYR	0	-0.081	-0.059	23.386	-0.003	-0.003	0.000	0.000	0.000	0.000
307	B	455	CYS	0	-0.041	-0.012	27.040	-0.004	-0.004	0.000	0.000	0.000	0.000
308	B	456	GLU	-1	-0.821	-0.906	29.353	0.003	0.003	0.000	0.000	0.000	0.000
309	B	457	GLU	-1	-0.839	-0.926	24.112	-0.030	-0.030	0.000	0.000	0.000	0.000
310	B	458	ALA	0	-0.040	0.000	24.603	-0.007	-0.007	0.000	0.000	0.000	0.000
311	B	459	GLY	0	-0.002	-0.008	26.088	-0.006	-0.006	0.000	0.000	0.000	0.000
312	B	460	ILE	0	-0.072	-0.026	28.521	0.000	0.000	0.000	0.000	0.000	0.000
313	B	461	PRO	0	0.033	0.019	31.484	0.001	0.001	0.000	0.000	0.000	0.000
314	B	462	LEU	0	0.003	0.003	35.089	0.001	0.001	0.000	0.000	0.000	0.000
315	B	463	VAL	0	-0.002	-0.021	34.214	0.002	0.002	0.000	0.000	0.000	0.000
316	B	464	ALA	0	0.022	0.025	36.751	-0.001	-0.001	0.000	0.000	0.000	0.000
317	B	465	ILE	0	-0.059	-0.035	38.401	0.004	0.004	0.000	0.000	0.000	0.000
318	B	466	ILE	0	0.015	0.009	39.989	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	467	GLY	0	0.021	-0.006	41.270	0.003	0.003	0.000	0.000	0.000	0.000
320	B	468	GLU	-1	-0.916	-0.968	44.026	0.033	0.033	0.000	0.000	0.000	0.000
321	B	469	GLN	0	-0.057	-0.022	46.840	0.000	0.000	0.000	0.000	0.000	0.000
322	B	470	GLU	-1	-0.812	-0.900	45.593	0.022	0.022	0.000	0.000	0.000	0.000
323	B	471	LEU	0	-0.027	-0.016	44.717	-0.001	-0.001	0.000	0.000	0.000	0.000
324	B	472	LYS	1	0.863	0.931	47.727	-0.025	-0.025	0.000	0.000	0.000	0.000
325	B	473	ASP	-1	-0.852	-0.915	51.333	0.017	0.017	0.000	0.000	0.000	0.000
326	B	474	GLY	0	-0.017	-0.005	51.206	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	475	VAL	0	-0.073	-0.021	48.562	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	476	ILE	0	-0.012	-0.016	42.524	0.002	0.002	0.000	0.000	0.000	0.000
329	B	477	LYS	1	0.856	0.927	43.514	-0.021	-0.021	0.000	0.000	0.000	0.000
330	B	478	LEU	0	-0.006	0.000	40.139	0.001	0.001	0.000	0.000	0.000	0.000
331	B	479	ARG	1	0.800	0.881	38.245	-0.018	-0.018	0.000	0.000	0.000	0.000
332	B	480	SER	0	0.016	0.001	39.013	-0.001	-0.001	0.000	0.000	0.000	0.000
333	B	481	VAL	0	-0.058	-0.036	32.772	0.001	0.001	0.000	0.000	0.000	0.000
334	B	482	THR	0	-0.009	-0.007	35.003	0.001	0.001	0.000	0.000	0.000	0.000
335	B	483	SER	0	0.002	-0.024	37.011	0.000	0.000	0.000	0.000	0.000	0.000
336	B	484	ARG	1	0.800	0.887	34.212	-0.004	-0.004	0.000	0.000	0.000	0.000
337	B	485	GLU	-1	-0.834	-0.868	40.368	0.003	0.003	0.000	0.000	0.000	0.000
338	B	486	GLU	-1	-0.829	-0.914	42.455	0.017	0.017	0.000	0.000	0.000	0.000
339	B	487	VAL	0	0.031	0.018	44.764	-0.001	-0.001	0.000	0.000	0.000	0.000
340	B	488	ASP	-1	-0.894	-0.928	45.948	0.012	0.012	0.000	0.000	0.000	0.000
341	B	489	VAL	0	-0.002	-0.010	46.084	-0.001	-0.001	0.000	0.000	0.000	0.000
342	B	490	ARG	1	0.862	0.931	48.139	-0.009	-0.009	0.000	0.000	0.000	0.000
343	B	491	ARG	1	0.800	0.858	44.069	-0.021	-0.021	0.000	0.000	0.000	0.000
344	B	492	GLU	-1	-0.879	-0.944	47.216	0.011	0.011	0.000	0.000	0.000	0.000
345	B	493	ASP	-1	-0.817	-0.905	49.282	0.007	0.007	0.000	0.000	0.000	0.000
346	B	494	LEU	0	-0.027	-0.014	42.118	-0.001	-0.001	0.000	0.000	0.000	0.000
347	B	495	VAL	0	0.024	0.000	43.441	-0.001	-0.001	0.000	0.000	0.000	0.000
348	B	496	GLU	-1	-0.860	-0.899	44.300	-0.001	-0.001	0.000	0.000	0.000	0.000
349	B	497	GLU	-1	-0.771	-0.869	44.925	0.001	0.001	0.000	0.000	0.000	0.000
350	B	498	ILE	0	-0.020	-0.019	39.212	-0.001	-0.001	0.000	0.000	0.000	0.000
351	B	499	LYS	1	0.827	0.917	40.782	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	500	ARG	1	0.808	0.887	42.857	-0.003	-0.003	0.000	0.000	0.000	0.000
353	B	501	ARG	1	0.841	0.914	41.734	-0.004	-0.004	0.000	0.000	0.000	0.000
354	B	502	THR	0	-0.062	-0.026	37.836	-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)