FMO DATABASE

FMODB ID: PJQ89

Calculation Name: 3BUW-B-Xray26

Preferred Name:

Target Type:

Ligand Name: o-phosphotyrosine

ligand 3-letter code: PTR

PDB ID: 3BUW

Chain ID: B

ChEMBL ID:

UniProt ID: P22681

Base Structure: X-ray

Registration Date: 2018-07-26

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	501
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5715226.052264
FMO2-HF: Nuclear repulsion	5576156.631165
FMO2-HF: Total energy	-139069.421099
FMO2-MP2: Total energy	-139469.894973

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:46:ACE)

Summations of interaction energy for fragment #1(B:46:ACE)

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.
0.046	0.608	0.001	-0.339	-0.223	0.001

Interaction energy analysis for fragmet #1(B:46:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.015

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	48	PRO	0	0.014	0.025	3.859	-0.324	0.185	0.001	-0.322	-0.187	0.001
4	B	49	GLY	0	0.023	0.017	6.725	0.173	0.173	0.000	0.000	0.000	0.000
5	B	50	THR	0	0.013	-0.023	7.937	-0.014	-0.014	0.000	0.000	0.000	0.000
6	B	51	VAL	0	-0.060	-0.011	10.529	0.028	0.028	0.000	0.000	0.000	0.000
7	B	52	ASP	-1	-0.766	-0.893	13.793	-0.193	-0.193	0.000	0.000	0.000	0.000
8	B	53	LYS	1	0.936	0.956	16.929	0.133	0.133	0.000	0.000	0.000	0.000
9	B	54	LYS	1	0.968	0.992	18.441	0.159	0.159	0.000	0.000	0.000	0.000
10	B	55	MET	0	-0.014	0.014	12.306	0.018	0.018	0.000	0.000	0.000	0.000
11	B	56	VAL	0	0.034	0.021	18.137	-0.004	-0.004	0.000	0.000	0.000	0.000
12	B	57	GLU	-1	-0.836	-0.914	20.048	-0.130	-0.130	0.000	0.000	0.000	0.000
13	B	58	LYS	1	0.868	0.930	19.890	0.202	0.202	0.000	0.000	0.000	0.000
14	B	59	CYS	0	-0.006	-0.024	19.441	0.007	0.007	0.000	0.000	0.000	0.000
15	B	60	TRP	0	0.088	0.035	21.260	0.014	0.014	0.000	0.000	0.000	0.000
16	B	61	LYS	1	0.933	0.976	24.741	0.129	0.129	0.000	0.000	0.000	0.000
17	B	62	LEU	0	-0.090	-0.033	20.380	0.014	0.014	0.000	0.000	0.000	0.000
18	B	63	MET	0	0.056	0.027	22.939	0.009	0.009	0.000	0.000	0.000	0.000
19	B	64	ASP	-1	-0.820	-0.883	25.909	-0.104	-0.104	0.000	0.000	0.000	0.000
20	B	65	LYS	1	0.807	0.907	27.488	0.124	0.124	0.000	0.000	0.000	0.000
21	B	66	VAL	0	0.005	-0.003	25.588	0.007	0.007	0.000	0.000	0.000	0.000
22	B	67	VAL	0	0.045	0.031	28.824	0.007	0.007	0.000	0.000	0.000	0.000
23	B	68	ARG	1	0.914	0.941	30.650	0.108	0.108	0.000	0.000	0.000	0.000
24	B	69	LEU	0	-0.114	-0.046	29.700	0.006	0.006	0.000	0.000	0.000	0.000
25	B	70	CYS	0	-0.015	-0.022	31.068	0.004	0.004	0.000	0.000	0.000	0.000
26	B	71	GLN	0	0.068	0.044	34.071	0.003	0.003	0.000	0.000	0.000	0.000
27	B	72	ASN	0	-0.051	-0.013	36.918	0.009	0.009	0.000	0.000	0.000	0.000
28	B	73	PRO	0	0.081	0.025	38.876	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	74	LYS	1	0.907	0.961	40.603	0.059	0.059	0.000	0.000	0.000	0.000
30	B	75	LEU	0	-0.054	-0.013	35.043	0.000	0.000	0.000	0.000	0.000	0.000
31	B	76	ALA	0	0.017	0.030	39.269	0.000	0.000	0.000	0.000	0.000	0.000
32	B	77	LEU	0	-0.042	-0.010	34.629	0.000	0.000	0.000	0.000	0.000	0.000
33	B	78	LYS	1	0.919	0.983	36.631	0.079	0.079	0.000	0.000	0.000	0.000
34	B	79	ASN	0	0.021	0.012	38.364	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	80	SER	0	0.020	0.013	37.921	0.002	0.002	0.000	0.000	0.000	0.000
36	B	81	PRO	0	0.020	0.045	34.294	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	82	PRO	0	-0.055	-0.030	30.519	0.004	0.004	0.000	0.000	0.000	0.000
38	B	83	TYR	0	0.052	-0.009	32.533	0.001	0.001	0.000	0.000	0.000	0.000
39	B	84	ILE	0	0.033	-0.003	27.491	-0.004	-0.004	0.000	0.000	0.000	0.000
40	B	85	LEU	0	-0.045	-0.022	30.815	-0.006	-0.006	0.000	0.000	0.000	0.000
41	B	86	ASP	-1	-0.825	-0.896	33.172	-0.087	-0.087	0.000	0.000	0.000	0.000
42	B	87	LEU	0	-0.061	-0.027	27.965	-0.006	-0.006	0.000	0.000	0.000	0.000
43	B	88	LEU	0	-0.014	0.003	25.380	-0.012	-0.012	0.000	0.000	0.000	0.000
44	B	89	PRO	0	0.005	0.010	27.778	-0.008	-0.008	0.000	0.000	0.000	0.000
45	B	90	ASP	-1	-0.744	-0.841	29.742	-0.108	-0.108	0.000	0.000	0.000	0.000
46	B	91	THR	0	-0.019	-0.023	23.143	-0.007	-0.007	0.000	0.000	0.000	0.000
47	B	92	TYR	0	-0.041	-0.018	25.163	-0.006	-0.006	0.000	0.000	0.000	0.000
48	B	93	GLN	0	0.011	0.004	26.644	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	94	HIS	0	0.031	0.013	24.013	0.011	0.011	0.000	0.000	0.000	0.000
50	B	95	LEU	0	0.001	-0.008	20.419	-0.003	-0.003	0.000	0.000	0.000	0.000
51	B	96	ARG	1	0.905	0.965	23.945	0.104	0.104	0.000	0.000	0.000	0.000
52	B	97	THR	0	0.031	0.032	26.610	0.010	0.010	0.000	0.000	0.000	0.000
53	B	98	ILE	0	-0.003	0.004	20.741	0.007	0.007	0.000	0.000	0.000	0.000
54	B	99	LEU	0	-0.070	-0.044	20.765	0.004	0.004	0.000	0.000	0.000	0.000
55	B	100	SER	0	-0.020	0.004	23.851	0.009	0.009	0.000	0.000	0.000	0.000
56	B	101	ARG	1	0.896	0.960	25.476	0.101	0.101	0.000	0.000	0.000	0.000
57	B	102	TYR	0	-0.098	-0.076	20.608	0.003	0.003	0.000	0.000	0.000	0.000
58	B	103	GLU	-1	-0.883	-0.931	23.647	-0.094	-0.094	0.000	0.000	0.000	0.000
59	B	104	GLY	0	0.043	0.037	25.541	0.007	0.007	0.000	0.000	0.000	0.000
60	B	105	LYS	1	0.885	0.965	22.177	0.094	0.094	0.000	0.000	0.000	0.000
61	B	106	MET	0	-0.016	-0.025	19.697	-0.014	-0.014	0.000	0.000	0.000	0.000
62	B	107	GLU	-1	-0.932	-0.945	16.306	-0.097	-0.097	0.000	0.000	0.000	0.000
63	B	108	THR	0	0.052	0.022	15.753	-0.018	-0.018	0.000	0.000	0.000	0.000
64	B	109	LEU	0	-0.046	-0.016	15.941	-0.023	-0.023	0.000	0.000	0.000	0.000
65	B	110	GLY	0	0.024	0.000	14.620	-0.046	-0.046	0.000	0.000	0.000	0.000
66	B	111	GLU	-1	-0.893	-0.958	11.355	-0.216	-0.216	0.000	0.000	0.000	0.000
67	B	112	ASN	0	-0.058	-0.017	11.026	-0.085	-0.085	0.000	0.000	0.000	0.000
68	B	113	GLU	-1	-0.860	-0.945	8.073	-0.587	-0.587	0.000	0.000	0.000	0.000
69	B	114	TYR	0	-0.006	-0.031	10.421	-0.146	-0.146	0.000	0.000	0.000	0.000
70	B	115	PHE	0	0.047	0.004	13.080	-0.031	-0.031	0.000	0.000	0.000	0.000
71	B	116	ARG	1	0.931	0.969	6.624	0.803	0.803	0.000	0.000	0.000	0.000
72	B	117	VAL	0	-0.011	0.020	8.960	-0.087	-0.087	0.000	0.000	0.000	0.000
73	B	118	PHE	0	0.007	0.013	10.963	0.064	0.064	0.000	0.000	0.000	0.000
74	B	119	MET	0	0.008	-0.006	14.133	0.054	0.054	0.000	0.000	0.000	0.000
75	B	120	GLU	-1	-0.887	-0.941	8.761	-1.344	-1.344	0.000	0.000	0.000	0.000
76	B	121	ASN	0	0.012	-0.002	12.868	0.065	0.065	0.000	0.000	0.000	0.000
77	B	122	LEU	0	0.038	0.022	14.909	0.067	0.067	0.000	0.000	0.000	0.000
78	B	123	MET	0	-0.017	0.005	15.609	0.075	0.075	0.000	0.000	0.000	0.000
79	B	124	LYS	1	0.886	0.974	14.568	0.359	0.359	0.000	0.000	0.000	0.000
80	B	125	LYS	1	0.916	0.931	16.940	0.383	0.383	0.000	0.000	0.000	0.000
81	B	126	THR	0	-0.002	-0.004	19.971	0.036	0.036	0.000	0.000	0.000	0.000
82	B	127	LYS	1	0.921	0.962	16.860	0.308	0.308	0.000	0.000	0.000	0.000
83	B	128	GLN	0	-0.025	-0.010	18.734	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	129	THR	0	0.048	0.020	22.299	0.023	0.023	0.000	0.000	0.000	0.000
85	B	130	ILE	0	-0.040	-0.017	24.259	0.016	0.016	0.000	0.000	0.000	0.000
86	B	131	SER	0	0.008	-0.003	23.335	0.012	0.012	0.000	0.000	0.000	0.000
87	B	132	LEU	0	-0.004	0.023	26.065	0.011	0.011	0.000	0.000	0.000	0.000
88	B	133	PHE	0	0.046	0.013	28.048	0.010	0.010	0.000	0.000	0.000	0.000
89	B	134	LYS	1	0.887	0.961	27.403	0.107	0.107	0.000	0.000	0.000	0.000
90	B	135	GLU	-1	-0.873	-0.947	26.731	-0.108	-0.108	0.000	0.000	0.000	0.000
91	B	136	GLY	0	-0.029	-0.002	31.041	0.005	0.005	0.000	0.000	0.000	0.000
92	B	137	LYS	1	0.888	0.952	33.055	0.073	0.073	0.000	0.000	0.000	0.000
93	B	138	GLU	-1	-0.815	-0.923	35.765	-0.062	-0.062	0.000	0.000	0.000	0.000
94	B	139	ARG	1	0.983	0.990	33.488	0.069	0.069	0.000	0.000	0.000	0.000
95	B	140	MET	0	-0.123	-0.037	31.552	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	141	TYR	0	-0.020	-0.028	36.043	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	142	GLU	-1	-0.855	-0.911	39.218	-0.052	-0.052	0.000	0.000	0.000	0.000
98	B	143	GLU	-1	-0.797	-0.906	39.045	-0.071	-0.071	0.000	0.000	0.000	0.000
99	B	144	ASN	0	-0.078	-0.044	38.972	0.002	0.002	0.000	0.000	0.000	0.000
100	B	145	SER	0	-0.011	0.021	36.754	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	146	GLN	0	0.079	0.007	32.062	-0.010	-0.010	0.000	0.000	0.000	0.000
102	B	147	PRO	0	-0.024	-0.010	31.304	-0.007	-0.007	0.000	0.000	0.000	0.000
103	B	148	ARG	1	0.913	0.961	31.569	0.068	0.068	0.000	0.000	0.000	0.000
104	B	149	ARG	1	0.967	0.986	29.151	0.094	0.094	0.000	0.000	0.000	0.000
105	B	150	ASN	0	-0.037	-0.028	27.804	-0.008	-0.008	0.000	0.000	0.000	0.000
106	B	151	LEU	0	0.054	0.024	28.069	-0.012	-0.012	0.000	0.000	0.000	0.000
107	B	152	THR	0	0.018	0.008	29.495	-0.008	-0.008	0.000	0.000	0.000	0.000
108	B	153	LYS	1	0.874	0.962	23.913	0.150	0.150	0.000	0.000	0.000	0.000
109	B	154	LEU	0	-0.025	-0.018	22.927	-0.011	-0.011	0.000	0.000	0.000	0.000
110	B	155	SER	0	0.009	0.019	25.683	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	156	LEU	0	-0.018	-0.008	27.632	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	157	ILE	0	-0.004	0.017	21.153	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	158	PHE	0	0.029	-0.035	22.232	-0.016	-0.016	0.000	0.000	0.000	0.000
114	B	159	SER	0	0.002	-0.010	24.531	0.001	0.001	0.000	0.000	0.000	0.000
115	B	160	HIS	0	0.027	0.000	23.292	0.002	0.002	0.000	0.000	0.000	0.000
116	B	161	MET	0	-0.065	0.025	19.618	-0.013	-0.013	0.000	0.000	0.000	0.000
117	B	162	LEU	0	-0.010	0.009	21.748	-0.007	-0.007	0.000	0.000	0.000	0.000
118	B	163	ALA	0	0.012	0.005	24.340	0.005	0.005	0.000	0.000	0.000	0.000
119	B	164	GLU	-1	-0.692	-0.793	17.956	-0.317	-0.317	0.000	0.000	0.000	0.000
120	B	165	LEU	0	0.002	0.009	19.601	0.004	0.004	0.000	0.000	0.000	0.000
121	B	166	LYS	1	0.902	0.942	21.624	0.131	0.131	0.000	0.000	0.000	0.000
122	B	167	GLY	0	0.008	0.034	24.061	0.014	0.014	0.000	0.000	0.000	0.000
123	B	168	ILE	0	0.010	0.010	18.291	0.012	0.012	0.000	0.000	0.000	0.000
124	B	169	PHE	0	-0.010	-0.006	17.839	0.003	0.003	0.000	0.000	0.000	0.000
125	B	170	PRO	0	0.067	0.054	23.208	0.006	0.006	0.000	0.000	0.000	0.000
126	B	171	SER	0	0.024	0.003	26.927	0.008	0.008	0.000	0.000	0.000	0.000
127	B	172	GLY	0	0.027	0.008	25.240	0.007	0.007	0.000	0.000	0.000	0.000
128	B	173	LEU	0	-0.013	-0.016	23.581	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	174	PHE	0	-0.057	-0.018	16.910	-0.008	-0.008	0.000	0.000	0.000	0.000
130	B	175	GLN	0	0.041	0.033	21.291	0.019	0.019	0.000	0.000	0.000	0.000
131	B	176	GLY	0	0.011	0.011	18.819	0.006	0.006	0.000	0.000	0.000	0.000
132	B	177	ASP	-1	-0.869	-0.929	19.076	-0.104	-0.104	0.000	0.000	0.000	0.000
133	B	178	THR	0	-0.011	-0.008	20.155	0.012	0.012	0.000	0.000	0.000	0.000
134	B	179	PHE	0	-0.058	-0.018	21.866	0.004	0.004	0.000	0.000	0.000	0.000
135	B	180	ARG	1	0.967	0.965	23.644	0.068	0.068	0.000	0.000	0.000	0.000
136	B	181	ILE	0	-0.061	-0.013	22.003	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	182	THR	0	-0.059	-0.037	26.223	0.009	0.009	0.000	0.000	0.000	0.000
138	B	183	LYS	1	0.841	0.924	28.999	0.057	0.057	0.000	0.000	0.000	0.000
139	B	184	ALA	0	0.077	0.023	28.820	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	185	ASP	-1	-0.851	-0.930	29.222	-0.034	-0.034	0.000	0.000	0.000	0.000
141	B	186	ALA	0	0.017	0.010	25.603	0.002	0.002	0.000	0.000	0.000	0.000
142	B	187	ALA	0	0.022	0.006	24.621	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	188	GLU	-1	-0.949	-0.973	24.564	-0.020	-0.020	0.000	0.000	0.000	0.000
144	B	189	PHE	0	-0.026	-0.001	20.081	0.003	0.003	0.000	0.000	0.000	0.000
145	B	190	TRP	0	-0.010	-0.005	16.036	0.007	0.007	0.000	0.000	0.000	0.000
146	B	191	ARG	1	0.873	0.949	19.771	0.034	0.034	0.000	0.000	0.000	0.000
147	B	192	LYS	1	0.885	0.944	21.047	0.015	0.015	0.000	0.000	0.000	0.000
148	B	193	ALA	0	0.002	0.021	18.088	0.012	0.012	0.000	0.000	0.000	0.000
149	B	194	PHE	0	-0.022	-0.033	14.481	0.006	0.006	0.000	0.000	0.000	0.000
150	B	195	GLY	0	0.025	0.030	16.533	-0.010	-0.010	0.000	0.000	0.000	0.000
151	B	196	GLU	-1	-0.923	-0.979	18.284	-0.061	-0.061	0.000	0.000	0.000	0.000
152	B	197	LYS	1	0.934	0.982	11.024	0.025	0.025	0.000	0.000	0.000	0.000
153	B	198	THR	0	0.023	-0.001	14.567	0.013	0.013	0.000	0.000	0.000	0.000
154	B	199	ILE	0	-0.030	-0.014	10.552	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	200	VAL	0	0.024	0.048	10.383	-0.018	-0.018	0.000	0.000	0.000	0.000
156	B	201	PRO	0	0.025	0.010	7.196	-0.022	-0.022	0.000	0.000	0.000	0.000
157	B	202	TRP	0	0.040	0.008	9.766	0.107	0.107	0.000	0.000	0.000	0.000
158	B	203	LYS	1	0.865	0.927	9.268	0.425	0.425	0.000	0.000	0.000	0.000
159	B	204	SER	0	0.052	0.040	10.598	0.031	0.031	0.000	0.000	0.000	0.000
160	B	205	PHE	0	0.084	0.035	12.512	0.025	0.025	0.000	0.000	0.000	0.000
161	B	206	ARG	1	0.938	0.971	15.349	0.054	0.054	0.000	0.000	0.000	0.000
162	B	207	GLN	0	-0.031	-0.020	13.667	0.013	0.013	0.000	0.000	0.000	0.000
163	B	208	ALA	0	0.065	0.045	16.659	0.009	0.009	0.000	0.000	0.000	0.000
164	B	209	LEU	0	-0.001	-0.004	18.341	0.004	0.004	0.000	0.000	0.000	0.000
165	B	210	HIS	0	0.019	0.029	20.507	-0.005	-0.005	0.000	0.000	0.000	0.000
166	B	211	GLU	-1	-0.879	-0.919	20.980	0.037	0.037	0.000	0.000	0.000	0.000
167	B	212	VAL	0	-0.063	-0.023	23.518	0.003	0.003	0.000	0.000	0.000	0.000
168	B	213	HIS	0	-0.026	-0.007	24.886	0.001	0.001	0.000	0.000	0.000	0.000
169	B	214	PRO	0	-0.005	0.014	25.100	-0.005	-0.005	0.000	0.000	0.000	0.000
170	B	215	ILE	0	0.000	-0.007	21.336	-0.008	-0.008	0.000	0.000	0.000	0.000
171	B	216	SER	0	0.019	0.010	25.339	0.007	0.007	0.000	0.000	0.000	0.000
172	B	217	SER	0	-0.026	-0.007	26.216	0.003	0.003	0.000	0.000	0.000	0.000
173	B	218	GLY	0	0.048	0.022	22.649	-0.005	-0.005	0.000	0.000	0.000	0.000
174	B	219	LEU	0	0.026	-0.007	22.994	-0.012	-0.012	0.000	0.000	0.000	0.000
175	B	220	GLU	-1	-0.757	-0.847	25.264	-0.046	-0.046	0.000	0.000	0.000	0.000
176	B	221	ALA	0	0.043	0.017	20.275	-0.010	-0.010	0.000	0.000	0.000	0.000
177	B	222	MET	0	-0.048	-0.021	18.890	-0.020	-0.020	0.000	0.000	0.000	0.000
178	B	223	ALA	0	0.063	0.042	21.781	-0.016	-0.016	0.000	0.000	0.000	0.000
179	B	224	LEU	0	0.016	0.031	21.536	-0.010	-0.010	0.000	0.000	0.000	0.000
180	B	225	LYS	1	0.898	0.953	15.857	0.200	0.200	0.000	0.000	0.000	0.000
181	B	226	SER	0	-0.103	-0.064	19.902	-0.015	-0.015	0.000	0.000	0.000	0.000
182	B	227	THR	0	-0.001	0.013	22.157	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	228	ILE	0	0.006	0.000	20.083	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	229	ASP	-1	-0.774	-0.838	16.521	-0.331	-0.331	0.000	0.000	0.000	0.000
185	B	230	LEU	0	-0.045	-0.018	19.124	0.000	0.000	0.000	0.000	0.000	0.000
186	B	231	THR	0	-0.054	-0.034	17.337	-0.004	-0.004	0.000	0.000	0.000	0.000
187	B	232	CYS	0	-0.115	-0.053	18.116	-0.006	-0.006	0.000	0.000	0.000	0.000
188	B	233	ASN	0	0.069	0.030	13.219	0.016	0.016	0.000	0.000	0.000	0.000
189	B	234	ASP	-1	-0.923	-0.938	11.429	-0.526	-0.526	0.000	0.000	0.000	0.000
190	B	235	TYR	0	0.009	-0.017	6.609	-0.179	-0.179	0.000	0.000	0.000	0.000
191	B	236	ILE	0	-0.007	0.042	12.405	0.058	0.058	0.000	0.000	0.000	0.000
192	B	237	SER	0	0.026	-0.012	14.660	0.009	0.009	0.000	0.000	0.000	0.000
193	B	238	VAL	0	0.037	0.008	16.389	0.027	0.027	0.000	0.000	0.000	0.000
194	B	239	PHE	0	0.010	0.012	19.029	0.022	0.022	0.000	0.000	0.000	0.000
195	B	240	GLU	-1	-0.752	-0.882	17.164	-0.271	-0.271	0.000	0.000	0.000	0.000
196	B	241	PHE	0	0.014	0.007	19.694	0.019	0.019	0.000	0.000	0.000	0.000
197	B	242	ASP	-1	-0.753	-0.863	21.473	-0.080	-0.080	0.000	0.000	0.000	0.000
198	B	243	ILE	0	-0.007	-0.002	23.884	0.013	0.013	0.000	0.000	0.000	0.000
199	B	244	PHE	0	0.005	0.003	23.737	0.011	0.011	0.000	0.000	0.000	0.000
200	B	245	THR	0	-0.004	-0.015	24.575	0.013	0.013	0.000	0.000	0.000	0.000
201	B	246	ARG	1	0.874	0.956	27.141	0.097	0.097	0.000	0.000	0.000	0.000
202	B	247	LEU	0	-0.029	-0.004	27.650	0.007	0.007	0.000	0.000	0.000	0.000
203	B	248	PHE	0	0.009	0.008	27.680	0.006	0.006	0.000	0.000	0.000	0.000
204	B	249	GLN	0	-0.009	0.049	30.746	0.008	0.008	0.000	0.000	0.000	0.000
205	B	250	PRO	0	0.042	0.013	32.333	0.000	0.000	0.000	0.000	0.000	0.000
206	B	251	TRP	0	-0.003	-0.050	23.905	-0.005	-0.005	0.000	0.000	0.000	0.000
207	B	252	SER	0	-0.003	-0.007	30.325	0.000	0.000	0.000	0.000	0.000	0.000
208	B	253	SER	0	0.008	-0.007	32.689	0.003	0.003	0.000	0.000	0.000	0.000
209	B	254	LEU	0	-0.011	0.006	25.414	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	255	LEU	0	-0.001	-0.007	25.010	-0.006	-0.006	0.000	0.000	0.000	0.000
211	B	256	ARG	1	0.954	0.970	29.031	0.025	0.025	0.000	0.000	0.000	0.000
212	B	257	ASN	0	0.038	0.020	32.028	0.003	0.003	0.000	0.000	0.000	0.000
213	B	258	TRP	0	-0.021	-0.012	26.050	0.000	0.000	0.000	0.000	0.000	0.000
214	B	259	ASN	0	0.033	-0.007	30.628	-0.005	-0.005	0.000	0.000	0.000	0.000
215	B	260	SER	0	0.006	0.006	31.993	0.001	0.001	0.000	0.000	0.000	0.000
216	B	261	LEU	0	-0.003	0.011	33.438	0.000	0.000	0.000	0.000	0.000	0.000
217	B	262	ALA	0	-0.037	-0.029	30.401	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	263	VAL	0	-0.039	0.011	29.045	0.000	0.000	0.000	0.000	0.000	0.000
219	B	264	THR	0	-0.001	0.008	31.657	0.002	0.002	0.000	0.000	0.000	0.000
220	B	265	HIS	0	0.035	0.034	35.087	0.001	0.001	0.000	0.000	0.000	0.000
221	B	266	PRO	0	-0.002	0.008	36.281	-0.004	-0.004	0.000	0.000	0.000	0.000
222	B	267	GLY	0	0.038	0.020	38.565	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	268	TYR	0	-0.019	0.036	28.876	-0.005	-0.005	0.000	0.000	0.000	0.000
224	B	269	MET	0	-0.019	-0.009	33.819	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	270	ALA	0	0.184	0.074	28.126	-0.004	-0.004	0.000	0.000	0.000	0.000
226	B	271	PHE	0	0.015	0.034	23.140	0.003	0.003	0.000	0.000	0.000	0.000
227	B	272	LEU	0	-0.009	-0.006	29.153	0.000	0.000	0.000	0.000	0.000	0.000
228	B	273	THR	0	-0.029	0.001	32.463	0.000	0.000	0.000	0.000	0.000	0.000
229	B	274	TYR	0	0.034	0.000	34.508	0.004	0.004	0.000	0.000	0.000	0.000
230	B	275	ASP	-1	-0.725	-0.869	37.842	-0.063	-0.063	0.000	0.000	0.000	0.000
231	B	276	GLU	-1	-0.769	-0.863	33.921	-0.084	-0.084	0.000	0.000	0.000	0.000
232	B	277	VAL	0	0.035	0.021	37.244	0.003	0.003	0.000	0.000	0.000	0.000
233	B	278	LYS	1	0.880	0.958	39.656	0.052	0.052	0.000	0.000	0.000	0.000
234	B	279	ALA	0	0.036	0.024	41.022	0.003	0.003	0.000	0.000	0.000	0.000
235	B	280	ARG	1	0.786	0.866	37.339	0.060	0.060	0.000	0.000	0.000	0.000
236	B	281	LEU	0	0.043	0.017	42.089	0.002	0.002	0.000	0.000	0.000	0.000
237	B	282	GLN	0	0.065	0.081	44.808	0.001	0.001	0.000	0.000	0.000	0.000
238	B	283	LYS	1	0.852	0.926	42.563	0.048	0.048	0.000	0.000	0.000	0.000
239	B	284	PHE	0	-0.055	-0.015	44.182	0.002	0.002	0.000	0.000	0.000	0.000
240	B	285	ILE	0	0.013	0.017	49.283	0.001	0.001	0.000	0.000	0.000	0.000
241	B	286	HIS	0	0.032	0.018	51.373	0.001	0.001	0.000	0.000	0.000	0.000
242	B	287	LYS	1	0.802	0.898	49.618	0.032	0.032	0.000	0.000	0.000	0.000
243	B	288	PRO	0	0.045	0.024	50.908	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	289	GLY	0	0.068	0.046	49.781	0.001	0.001	0.000	0.000	0.000	0.000
245	B	290	SER	0	-0.052	-0.027	46.634	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	291	TYR	0	-0.047	-0.044	41.203	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	292	ILE	0	-0.039	0.005	38.687	0.000	0.000	0.000	0.000	0.000	0.000
248	B	293	PHE	0	-0.003	0.008	34.972	0.000	0.000	0.000	0.000	0.000	0.000
249	B	294	ARG	1	0.824	0.936	33.166	0.074	0.074	0.000	0.000	0.000	0.000
250	B	295	LEU	0	0.031	0.019	27.172	0.003	0.003	0.000	0.000	0.000	0.000
251	B	296	SER	0	-0.038	-0.006	31.675	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	297	CYS	0	0.008	-0.006	30.399	-0.003	-0.003	0.000	0.000	0.000	0.000
253	B	298	THR	0	-0.008	-0.014	30.682	-0.006	-0.006	0.000	0.000	0.000	0.000
254	B	299	ARG	1	0.890	0.967	32.976	0.067	0.067	0.000	0.000	0.000	0.000
255	B	300	LEU	0	0.016	0.012	25.581	0.004	0.004	0.000	0.000	0.000	0.000
256	B	301	GLY	0	0.036	0.029	29.087	0.001	0.001	0.000	0.000	0.000	0.000
257	B	302	GLN	0	-0.078	-0.059	29.808	0.004	0.004	0.000	0.000	0.000	0.000
258	B	303	TRP	0	0.033	0.005	31.573	-0.007	-0.007	0.000	0.000	0.000	0.000
259	B	304	ALA	0	-0.011	-0.014	35.115	0.003	0.003	0.000	0.000	0.000	0.000
260	B	305	ILE	0	0.025	0.013	37.436	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	306	GLY	0	-0.016	-0.005	40.189	0.001	0.001	0.000	0.000	0.000	0.000
262	B	307	TYR	0	0.003	0.005	42.352	0.000	0.000	0.000	0.000	0.000	0.000
263	B	308	VAL	0	-0.021	0.007	45.747	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	309	THR	0	-0.017	-0.023	49.051	0.001	0.001	0.000	0.000	0.000	0.000
265	B	310	ALA	0	0.044	-0.008	52.062	0.000	0.000	0.000	0.000	0.000	0.000
266	B	311	ASP	-1	-0.870	-0.897	54.855	-0.031	-0.031	0.000	0.000	0.000	0.000
267	B	312	GLY	0	0.027	0.031	53.690	0.000	0.000	0.000	0.000	0.000	0.000
268	B	313	ASN	0	-0.025	-0.011	50.928	-0.003	-0.003	0.000	0.000	0.000	0.000
269	B	314	ILE	0	0.001	0.008	44.904	0.000	0.000	0.000	0.000	0.000	0.000
270	B	315	LEU	0	0.023	0.033	46.327	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	316	GLN	0	0.024	-0.012	39.651	-0.005	-0.005	0.000	0.000	0.000	0.000
272	B	317	THR	0	-0.047	-0.021	42.164	0.000	0.000	0.000	0.000	0.000	0.000
273	B	318	ILE	0	-0.002	-0.010	36.942	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	319	PRO	0	0.001	0.018	38.365	0.002	0.002	0.000	0.000	0.000	0.000
275	B	320	HIS	0	0.038	0.014	39.814	-0.003	-0.003	0.000	0.000	0.000	0.000
276	B	321	ASN	0	0.007	0.014	40.373	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	322	LYS	1	0.850	0.905	39.884	0.039	0.039	0.000	0.000	0.000	0.000
278	B	323	PRO	0	0.038	0.031	37.019	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	324	LEU	0	0.025	0.008	35.197	0.002	0.002	0.000	0.000	0.000	0.000
280	B	325	PHE	0	0.062	0.028	35.790	0.001	0.001	0.000	0.000	0.000	0.000
281	B	326	GLN	0	-0.004	-0.010	39.833	0.002	0.002	0.000	0.000	0.000	0.000
282	B	327	ALA	0	-0.020	0.000	40.746	0.001	0.001	0.000	0.000	0.000	0.000
283	B	328	LEU	0	0.035	0.003	38.808	0.001	0.001	0.000	0.000	0.000	0.000
284	B	329	ILE	0	0.030	0.021	42.910	0.001	0.001	0.000	0.000	0.000	0.000
285	B	330	ASP	-1	-0.772	-0.855	45.511	-0.030	-0.030	0.000	0.000	0.000	0.000
286	B	331	GLY	0	0.096	0.027	46.133	0.001	0.001	0.000	0.000	0.000	0.000
287	B	332	PHE	0	-0.092	-0.041	46.712	0.001	0.001	0.000	0.000	0.000	0.000
288	B	333	ARG	1	0.902	0.933	48.360	0.026	0.026	0.000	0.000	0.000	0.000
289	B	334	GLU	-1	-0.933	-0.948	49.466	-0.031	-0.031	0.000	0.000	0.000	0.000
290	B	335	GLY	0	0.034	0.039	51.126	0.001	0.001	0.000	0.000	0.000	0.000
291	B	336	PHE	0	-0.039	-0.018	48.195	0.000	0.000	0.000	0.000	0.000	0.000
292	B	337	TYR	0	-0.096	-0.040	44.179	-0.002	-0.002	0.000	0.000	0.000	0.000
293	B	338	LEU	0	0.046	0.027	46.623	0.001	0.001	0.000	0.000	0.000	0.000
294	B	339	PHE	0	-0.003	-0.008	46.968	0.001	0.001	0.000	0.000	0.000	0.000
295	B	340	PRO	0	0.002	0.031	41.425	-0.002	-0.002	0.000	0.000	0.000	0.000
296	B	341	ASP	-1	-0.753	-0.894	40.480	-0.048	-0.048	0.000	0.000	0.000	0.000
297	B	342	GLY	0	0.050	0.026	42.534	0.001	0.001	0.000	0.000	0.000	0.000
298	B	343	ARG	1	0.835	0.932	39.800	0.041	0.041	0.000	0.000	0.000	0.000
299	B	344	ASN	0	0.077	0.025	46.299	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	345	GLN	0	-0.007	0.017	46.524	0.000	0.000	0.000	0.000	0.000	0.000
301	B	346	ASN	0	0.049	0.038	44.341	-0.004	-0.004	0.000	0.000	0.000	0.000
302	B	347	PRO	0	-0.011	-0.010	40.438	0.002	0.002	0.000	0.000	0.000	0.000
303	B	348	ASP	-1	-0.898	-0.955	43.010	-0.024	-0.024	0.000	0.000	0.000	0.000
304	B	349	LEU	0	-0.051	-0.027	39.157	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	350	THR	0	-0.109	-0.037	42.299	0.000	0.000	0.000	0.000	0.000	0.000
306	B	351	GLY	-1	-0.910	-0.942	42.244	-0.022	-0.022	0.000	0.000	0.000	0.000
307	A	70	HOH	0	0.009	0.005	42.399	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	353	HOH	0	-0.060	-0.105	15.615	-0.003	-0.003	0.000	0.000	0.000	0.000
309	B	354	HOH	0	-0.006	-0.013	30.463	-0.002	-0.002	0.000	0.000	0.000	0.000
310	B	355	HOH	0	-0.002	0.004	27.464	0.000	0.000	0.000	0.000	0.000	0.000
311	B	356	HOH	0	0.018	0.006	27.807	-0.004	-0.004	0.000	0.000	0.000	0.000
312	B	357	HOH	0	0.016	0.000	34.117	0.001	0.001	0.000	0.000	0.000	0.000
313	B	358	HOH	0	-0.041	-0.030	32.407	-0.002	-0.002	0.000	0.000	0.000	0.000
314	B	359	HOH	0	-0.008	-0.006	36.609	0.000	0.000	0.000	0.000	0.000	0.000
315	B	360	HOH	0	-0.057	-0.041	20.745	0.002	0.002	0.000	0.000	0.000	0.000
316	B	361	HOH	0	-0.045	-0.043	31.978	-0.002	-0.002	0.000	0.000	0.000	0.000
317	B	362	HOH	0	-0.035	-0.033	34.961	0.000	0.000	0.000	0.000	0.000	0.000
318	B	363	HOH	0	-0.098	-0.059	30.570	0.000	0.000	0.000	0.000	0.000	0.000
319	B	364	HOH	0	0.025	0.013	32.382	0.000	0.000	0.000	0.000	0.000	0.000
320	B	365	HOH	0	-0.015	-0.032	26.780	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	366	HOH	0	0.035	0.011	30.673	0.003	0.003	0.000	0.000	0.000	0.000
322	B	367	HOH	0	-0.039	-0.030	26.305	0.004	0.004	0.000	0.000	0.000	0.000
323	B	368	HOH	0	0.020	-0.002	24.256	0.005	0.005	0.000	0.000	0.000	0.000
324	B	369	HOH	0	-0.012	-0.016	38.516	-0.001	-0.001	0.000	0.000	0.000	0.000
325	B	370	HOH	0	0.005	0.004	30.855	-0.003	-0.003	0.000	0.000	0.000	0.000
326	B	372	HOH	0	-0.018	-0.019	44.202	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	373	HOH	0	-0.006	-0.011	44.570	0.000	0.000	0.000	0.000	0.000	0.000
328	B	374	HOH	0	-0.011	-0.008	27.569	0.003	0.003	0.000	0.000	0.000	0.000
329	B	375	HOH	0	-0.006	-0.007	27.317	0.004	0.004	0.000	0.000	0.000	0.000
330	B	377	HOH	0	-0.016	-0.016	16.731	-0.002	-0.002	0.000	0.000	0.000	0.000
331	B	378	HOH	0	-0.041	-0.036	18.546	0.005	0.005	0.000	0.000	0.000	0.000
332	B	379	HOH	0	-0.020	-0.012	16.245	-0.016	-0.016	0.000	0.000	0.000	0.000
333	B	380	HOH	0	-0.042	-0.031	23.657	-0.008	-0.008	0.000	0.000	0.000	0.000
334	B	381	HOH	0	-0.055	-0.038	33.687	0.001	0.001	0.000	0.000	0.000	0.000
335	B	382	HOH	0	-0.013	-0.014	49.367	0.000	0.000	0.000	0.000	0.000	0.000
336	B	383	HOH	0	-0.014	-0.023	35.494	0.000	0.000	0.000	0.000	0.000	0.000
337	B	384	HOH	0	0.019	0.013	29.290	0.001	0.001	0.000	0.000	0.000	0.000
338	B	385	HOH	0	-0.041	-0.020	31.729	0.000	0.000	0.000	0.000	0.000	0.000
339	B	386	HOH	0	0.025	0.014	29.246	0.001	0.001	0.000	0.000	0.000	0.000
340	B	387	HOH	0	-0.003	-0.005	45.295	-0.001	-0.001	0.000	0.000	0.000	0.000
341	B	388	HOH	0	0.017	0.003	29.671	0.001	0.001	0.000	0.000	0.000	0.000
342	B	390	HOH	0	0.001	0.001	12.107	0.026	0.026	0.000	0.000	0.000	0.000
343	B	391	HOH	0	-0.027	-0.016	30.164	0.000	0.000	0.000	0.000	0.000	0.000
344	B	392	HOH	0	-0.048	-0.041	37.577	0.001	0.001	0.000	0.000	0.000	0.000
345	B	393	HOH	0	0.016	0.011	29.086	0.000	0.000	0.000	0.000	0.000	0.000
346	B	394	HOH	0	-0.035	-0.024	44.747	0.001	0.001	0.000	0.000	0.000	0.000
347	B	396	HOH	0	-0.039	-0.028	42.003	0.001	0.001	0.000	0.000	0.000	0.000
348	B	397	HOH	0	-0.022	-0.021	15.722	-0.026	-0.026	0.000	0.000	0.000	0.000
349	B	398	HOH	0	-0.018	-0.012	29.547	-0.001	-0.001	0.000	0.000	0.000	0.000
350	B	399	HOH	0	0.001	-0.018	36.202	-0.002	-0.002	0.000	0.000	0.000	0.000
351	B	400	HOH	0	-0.039	-0.027	41.472	0.000	0.000	0.000	0.000	0.000	0.000
352	B	401	HOH	0	0.036	0.021	13.517	-0.016	-0.016	0.000	0.000	0.000	0.000
353	B	402	HOH	0	0.009	0.005	28.430	0.003	0.003	0.000	0.000	0.000	0.000
354	B	403	HOH	0	-0.008	-0.003	38.804	0.000	0.000	0.000	0.000	0.000	0.000
355	B	404	HOH	0	0.001	0.002	36.908	0.001	0.001	0.000	0.000	0.000	0.000
356	B	405	HOH	0	0.032	0.024	25.823	-0.003	-0.003	0.000	0.000	0.000	0.000
357	B	407	HOH	0	-0.026	-0.023	29.460	0.003	0.003	0.000	0.000	0.000	0.000
358	B	408	HOH	0	0.012	0.010	20.749	-0.009	-0.009	0.000	0.000	0.000	0.000
359	B	410	HOH	0	-0.021	-0.012	24.383	0.001	0.001	0.000	0.000	0.000	0.000
360	B	411	HOH	0	-0.026	-0.031	46.317	0.000	0.000	0.000	0.000	0.000	0.000
361	B	412	HOH	0	-0.031	-0.015	33.117	-0.002	-0.002	0.000	0.000	0.000	0.000
362	B	413	HOH	0	0.036	0.031	50.725	0.000	0.000	0.000	0.000	0.000	0.000
363	B	414	HOH	0	-0.066	-0.058	38.665	0.000	0.000	0.000	0.000	0.000	0.000
364	B	415	HOH	0	-0.037	-0.023	48.910	0.000	0.000	0.000	0.000	0.000	0.000
365	B	416	HOH	0	-0.017	-0.016	51.449	-0.001	-0.001	0.000	0.000	0.000	0.000
366	B	418	HOH	0	0.067	0.038	53.100	0.000	0.000	0.000	0.000	0.000	0.000
367	B	419	HOH	0	-0.030	-0.020	25.735	-0.002	-0.002	0.000	0.000	0.000	0.000
368	B	420	HOH	0	-0.014	-0.006	35.023	0.002	0.002	0.000	0.000	0.000	0.000
369	B	421	HOH	0	0.029	0.010	41.354	0.001	0.001	0.000	0.000	0.000	0.000
370	B	422	HOH	0	-0.007	-0.004	51.759	0.000	0.000	0.000	0.000	0.000	0.000
371	B	423	HOH	0	0.002	-0.002	44.807	0.000	0.000	0.000	0.000	0.000	0.000
372	B	424	HOH	0	-0.005	-0.013	33.878	0.001	0.001	0.000	0.000	0.000	0.000
373	B	425	HOH	0	-0.015	-0.014	34.317	-0.001	-0.001	0.000	0.000	0.000	0.000
374	B	426	HOH	0	0.010	0.003	21.076	0.002	0.002	0.000	0.000	0.000	0.000
375	B	427	HOH	0	-0.022	-0.018	20.292	-0.003	-0.003	0.000	0.000	0.000	0.000
376	B	428	HOH	0	-0.018	-0.010	12.608	0.028	0.028	0.000	0.000	0.000	0.000
377	B	429	HOH	0	-0.069	-0.034	25.986	-0.004	-0.004	0.000	0.000	0.000	0.000
378	B	430	HOH	0	-0.006	-0.005	34.308	0.002	0.002	0.000	0.000	0.000	0.000
379	B	431	HOH	0	-0.079	-0.064	19.999	0.002	0.002	0.000	0.000	0.000	0.000
380	B	432	HOH	0	0.016	0.012	29.979	-0.001	-0.001	0.000	0.000	0.000	0.000
381	B	433	HOH	0	-0.008	-0.010	27.662	0.002	0.002	0.000	0.000	0.000	0.000
382	B	435	HOH	0	0.028	0.023	42.183	-0.001	-0.001	0.000	0.000	0.000	0.000
383	B	436	HOH	0	0.014	0.008	31.116	0.000	0.000	0.000	0.000	0.000	0.000
384	B	437	HOH	0	-0.045	-0.030	10.267	0.029	0.029	0.000	0.000	0.000	0.000
385	B	438	HOH	0	-0.053	-0.050	31.572	-0.002	-0.002	0.000	0.000	0.000	0.000
386	B	439	HOH	0	-0.039	-0.030	23.358	0.002	0.002	0.000	0.000	0.000	0.000
387	B	440	HOH	0	0.007	-0.003	29.458	-0.001	-0.001	0.000	0.000	0.000	0.000
388	B	442	HOH	0	-0.032	-0.031	43.826	-0.001	-0.001	0.000	0.000	0.000	0.000
389	B	444	HOH	0	0.004	-0.003	50.460	0.001	0.001	0.000	0.000	0.000	0.000
390	B	445	HOH	0	-0.010	-0.014	11.033	0.052	0.052	0.000	0.000	0.000	0.000
391	B	446	HOH	0	-0.016	-0.020	40.847	-0.001	-0.001	0.000	0.000	0.000	0.000
392	B	447	HOH	0	-0.029	-0.022	54.032	0.001	0.001	0.000	0.000	0.000	0.000
393	B	448	HOH	0	0.041	0.029	17.433	-0.004	-0.004	0.000	0.000	0.000	0.000
394	B	449	HOH	0	-0.028	-0.031	22.962	-0.001	-0.001	0.000	0.000	0.000	0.000
395	B	450	HOH	0	-0.021	-0.018	23.686	0.005	0.005	0.000	0.000	0.000	0.000
396	B	451	HOH	0	0.014	0.009	37.280	-0.002	-0.002	0.000	0.000	0.000	0.000
397	B	452	HOH	0	-0.011	-0.015	25.057	0.005	0.005	0.000	0.000	0.000	0.000
398	B	454	HOH	0	-0.001	0.000	50.480	0.000	0.000	0.000	0.000	0.000	0.000
399	B	455	HOH	0	0.041	0.028	33.632	-0.001	-0.001	0.000	0.000	0.000	0.000
400	B	457	HOH	0	0.005	-0.003	37.338	0.000	0.000	0.000	0.000	0.000	0.000
401	B	458	HOH	0	-0.020	-0.020	35.781	-0.001	-0.001	0.000	0.000	0.000	0.000
402	B	459	HOH	0	-0.011	-0.010	14.681	0.010	0.010	0.000	0.000	0.000	0.000
403	B	460	HOH	0	0.007	0.007	47.964	0.000	0.000	0.000	0.000	0.000	0.000
404	B	461	HOH	0	-0.037	-0.028	33.055	0.001	0.001	0.000	0.000	0.000	0.000
405	B	463	HOH	0	-0.044	-0.040	47.659	-0.001	-0.001	0.000	0.000	0.000	0.000
406	B	464	HOH	0	0.000	0.001	16.475	-0.016	-0.016	0.000	0.000	0.000	0.000
407	B	466	HOH	0	-0.021	-0.015	25.558	0.000	0.000	0.000	0.000	0.000	0.000
408	B	467	HOH	0	0.005	-0.001	52.664	0.000	0.000	0.000	0.000	0.000	0.000
409	B	469	HOH	0	-0.033	-0.019	39.184	0.001	0.001	0.000	0.000	0.000	0.000
410	B	470	HOH	0	-0.029	-0.026	18.591	-0.006	-0.006	0.000	0.000	0.000	0.000
411	B	471	HOH	0	-0.046	-0.018	32.202	0.003	0.003	0.000	0.000	0.000	0.000
412	B	473	HOH	0	0.003	0.005	27.975	0.002	0.002	0.000	0.000	0.000	0.000
413	B	474	HOH	0	0.009	0.016	39.578	-0.001	-0.001	0.000	0.000	0.000	0.000
414	B	475	HOH	0	0.022	0.020	42.386	-0.001	-0.001	0.000	0.000	0.000	0.000
415	B	476	HOH	0	0.007	-0.007	28.351	-0.001	-0.001	0.000	0.000	0.000	0.000
416	B	477	HOH	0	0.000	-0.006	36.316	0.001	0.001	0.000	0.000	0.000	0.000
417	B	478	HOH	0	-0.004	-0.010	30.135	-0.002	-0.002	0.000	0.000	0.000	0.000
418	B	479	HOH	0	0.040	0.023	25.872	0.003	0.003	0.000	0.000	0.000	0.000
419	B	480	HOH	0	-0.034	-0.028	37.741	0.001	0.001	0.000	0.000	0.000	0.000
420	B	481	HOH	0	-0.040	-0.030	36.063	0.001	0.001	0.000	0.000	0.000	0.000
421	B	490	HOH	0	0.002	-0.009	29.621	-0.002	-0.002	0.000	0.000	0.000	0.000
422	B	494	HOH	0	-0.045	-0.040	29.815	-0.001	-0.001	0.000	0.000	0.000	0.000
423	B	501	HOH	0	-0.013	-0.023	35.609	0.000	0.000	0.000	0.000	0.000	0.000
424	B	502	HOH	0	-0.048	-0.026	24.602	-0.004	-0.004	0.000	0.000	0.000	0.000
425	B	503	HOH	0	0.025	0.012	31.995	0.003	0.003	0.000	0.000	0.000	0.000
426	B	504	HOH	0	-0.003	-0.017	34.910	0.002	0.002	0.000	0.000	0.000	0.000
427	B	505	HOH	0	0.016	0.014	46.509	-0.001	-0.001	0.000	0.000	0.000	0.000
428	B	509	HOH	0	-0.018	-0.028	49.056	-0.001	-0.001	0.000	0.000	0.000	0.000
429	B	510	HOH	0	-0.036	-0.027	33.552	0.001	0.001	0.000	0.000	0.000	0.000
430	B	512	HOH	0	-0.046	-0.034	27.856	0.002	0.002	0.000	0.000	0.000	0.000
431	B	513	HOH	0	-0.012	-0.025	43.434	0.000	0.000	0.000	0.000	0.000	0.000
432	B	514	HOH	0	-0.013	-0.013	50.549	-0.001	-0.001	0.000	0.000	0.000	0.000
433	B	515	HOH	0	0.047	0.027	46.213	0.000	0.000	0.000	0.000	0.000	0.000
434	B	519	HOH	0	-0.005	0.004	35.080	-0.002	-0.002	0.000	0.000	0.000	0.000
435	B	520	HOH	0	0.004	-0.001	16.325	-0.007	-0.007	0.000	0.000	0.000	0.000
436	B	521	HOH	0	0.046	0.030	20.373	-0.006	-0.006	0.000	0.000	0.000	0.000
437	B	524	HOH	0	-0.035	-0.027	53.087	0.000	0.000	0.000	0.000	0.000	0.000
438	B	526	HOH	0	0.008	0.003	39.048	-0.001	-0.001	0.000	0.000	0.000	0.000
439	B	527	HOH	0	0.047	0.038	19.764	0.000	0.000	0.000	0.000	0.000	0.000
440	B	529	HOH	0	-0.027	-0.026	27.272	0.004	0.004	0.000	0.000	0.000	0.000
441	B	530	HOH	0	0.044	0.027	36.996	-0.002	-0.002	0.000	0.000	0.000	0.000
442	B	532	HOH	0	0.021	0.021	42.558	0.001	0.001	0.000	0.000	0.000	0.000
443	B	533	HOH	0	0.019	0.006	31.252	-0.003	-0.003	0.000	0.000	0.000	0.000
444	B	534	HOH	0	-0.019	-0.019	34.870	-0.001	-0.001	0.000	0.000	0.000	0.000
445	B	535	HOH	0	0.006	0.008	35.645	0.000	0.000	0.000	0.000	0.000	0.000
446	B	537	HOH	0	0.055	0.034	44.057	-0.001	-0.001	0.000	0.000	0.000	0.000
447	B	538	HOH	0	-0.033	-0.021	27.265	-0.001	-0.001	0.000	0.000	0.000	0.000
448	B	539	HOH	0	-0.031	-0.028	10.583	-0.077	-0.077	0.000	0.000	0.000	0.000
449	B	542	HOH	0	0.044	0.027	49.283	-0.001	-0.001	0.000	0.000	0.000	0.000
450	B	543	HOH	0	0.001	0.002	15.001	-0.001	-0.001	0.000	0.000	0.000	0.000
451	B	545	HOH	0	-0.036	-0.027	43.979	0.001	0.001	0.000	0.000	0.000	0.000
452	B	546	HOH	0	-0.021	-0.013	16.512	-0.001	-0.001	0.000	0.000	0.000	0.000
453	B	547	HOH	0	-0.031	-0.022	39.073	0.001	0.001	0.000	0.000	0.000	0.000
454	B	548	HOH	0	0.022	0.021	43.607	0.000	0.000	0.000	0.000	0.000	0.000
455	B	549	HOH	0	-0.046	-0.033	34.644	0.002	0.002	0.000	0.000	0.000	0.000
456	B	554	HOH	0	0.045	0.031	11.984	-0.027	-0.027	0.000	0.000	0.000	0.000
457	B	556	HOH	0	-0.029	-0.026	8.900	0.040	0.040	0.000	0.000	0.000	0.000
458	B	558	HOH	0	0.034	0.024	42.951	-0.002	-0.002	0.000	0.000	0.000	0.000
459	B	560	HOH	0	0.038	0.018	26.969	-0.002	-0.002	0.000	0.000	0.000	0.000
460	B	562	HOH	0	0.037	0.012	7.705	-0.081	-0.081	0.000	0.000	0.000	0.000
461	B	566	HOH	0	0.016	0.007	36.974	-0.002	-0.002	0.000	0.000	0.000	0.000
462	B	567	HOH	0	-0.043	-0.028	27.406	0.002	0.002	0.000	0.000	0.000	0.000
463	B	569	HOH	0	0.025	0.010	26.603	0.000	0.000	0.000	0.000	0.000	0.000
464	B	571	HOH	0	-0.013	-0.008	36.268	0.000	0.000	0.000	0.000	0.000	0.000
465	B	572	HOH	0	-0.016	-0.010	28.724	-0.001	-0.001	0.000	0.000	0.000	0.000
466	B	574	HOH	0	-0.011	-0.026	24.683	0.002	0.002	0.000	0.000	0.000	0.000
467	B	578	HOH	0	-0.022	-0.015	22.997	0.004	0.004	0.000	0.000	0.000	0.000
468	B	579	HOH	0	-0.080	-0.054	51.154	0.000	0.000	0.000	0.000	0.000	0.000
469	B	580	HOH	0	0.035	0.029	26.433	0.003	0.003	0.000	0.000	0.000	0.000
470	B	581	HOH	0	0.030	0.016	40.859	-0.001	-0.001	0.000	0.000	0.000	0.000
471	B	582	HOH	0	0.032	0.020	36.011	0.000	0.000	0.000	0.000	0.000	0.000
472	B	584	HOH	0	-0.055	-0.052	30.044	0.001	0.001	0.000	0.000	0.000	0.000
473	B	585	HOH	0	0.029	0.020	36.495	-0.001	-0.001	0.000	0.000	0.000	0.000
474	B	586	HOH	0	0.061	0.053	36.496	-0.001	-0.001	0.000	0.000	0.000	0.000
475	B	587	HOH	0	-0.027	-0.032	44.643	0.001	0.001	0.000	0.000	0.000	0.000
476	B	589	HOH	0	-0.019	-0.024	20.035	-0.010	-0.010	0.000	0.000	0.000	0.000
477	B	590	HOH	0	-0.033	-0.018	40.272	0.001	0.001	0.000	0.000	0.000	0.000
478	B	592	HOH	0	0.020	0.004	48.594	0.000	0.000	0.000	0.000	0.000	0.000
479	B	597	HOH	0	-0.019	-0.019	25.487	0.002	0.002	0.000	0.000	0.000	0.000
480	B	598	HOH	0	0.027	0.020	27.869	-0.001	-0.001	0.000	0.000	0.000	0.000
481	B	600	HOH	0	0.032	0.024	38.005	-0.001	-0.001	0.000	0.000	0.000	0.000
482	B	601	HOH	0	0.019	0.013	30.896	0.002	0.002	0.000	0.000	0.000	0.000
483	B	602	HOH	0	-0.002	-0.015	38.356	0.001	0.001	0.000	0.000	0.000	0.000
484	B	605	HOH	0	0.032	0.012	16.566	0.005	0.005	0.000	0.000	0.000	0.000
485	B	608	HOH	0	-0.062	-0.038	6.899	-0.122	-0.122	0.000	0.000	0.000	0.000
486	B	611	HOH	0	-0.037	-0.033	32.839	-0.001	-0.001	0.000	0.000	0.000	0.000
487	B	614	HOH	0	-0.032	-0.037	32.115	0.001	0.001	0.000	0.000	0.000	0.000
488	B	616	HOH	0	-0.032	-0.017	4.112	0.363	0.416	0.000	-0.017	-0.036	0.000
489	B	618	HOH	0	-0.020	-0.010	44.627	0.000	0.000	0.000	0.000	0.000	0.000
490	B	621	HOH	0	-0.018	-0.015	26.003	-0.005	-0.005	0.000	0.000	0.000	0.000
491	B	622	HOH	0	0.034	0.022	27.763	-0.002	-0.002	0.000	0.000	0.000	0.000
492	B	627	HOH	0	0.024	0.014	22.620	0.002	0.002	0.000	0.000	0.000	0.000
493	B	628	HOH	0	0.029	0.017	41.615	0.000	0.000	0.000	0.000	0.000	0.000
494	B	630	HOH	0	-0.048	-0.033	37.032	0.000	0.000	0.000	0.000	0.000	0.000
495	B	631	HOH	0	-0.026	-0.014	56.821	0.000	0.000	0.000	0.000	0.000	0.000
496	B	632	HOH	0	-0.011	-0.005	23.552	-0.005	-0.005	0.000	0.000	0.000	0.000
497	B	633	HOH	0	0.032	0.025	36.566	-0.001	-0.001	0.000	0.000	0.000	0.000
498	B	635	HOH	0	-0.002	-0.019	22.911	0.000	0.000	0.000	0.000	0.000	0.000
499	B	640	HOH	0	-0.031	-0.038	31.643	-0.001	-0.001	0.000	0.000	0.000	0.000
500	B	642	HOH	0	0.031	0.009	20.244	-0.011	-0.011	0.000	0.000	0.000	0.000
501	D	565	HOH	0	0.042	0.023	27.037	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:46:ACE)