FMO DATABASE

FMODB ID: P8NKY

Calculation Name: 2XBG-A-Xray32

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XBG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DI95

Base Structure: X-ray

Registration Date: 2018-09-07

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	487
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5401434.805997
FMO2-HF: Nuclear repulsion	5268456.424708
FMO2-HF: Total energy	-132978.381289
FMO2-MP2: Total energy	-133364.093645

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:37:ACE)

Summations of interaction energy for fragment #1(A:37: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.
2.142	2.87	-0.011	-0.346	-0.371	0

Interaction energy analysis for fragmet #1(A:37:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.000

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].
3	A	39	ILE	0	-0.035	-0.002	3.845	0.886	1.614	-0.011	-0.346	-0.371
4	A	40	PRO	0	0.005	0.006	6.730	-0.139	-0.139	0.000	0.000	0.000
5	A	41	ALA	0	-0.018	-0.015	8.338	-0.092	-0.092	0.000	0.000	0.000
6	A	42	LEU	0	-0.040	-0.013	10.232	0.061	0.061	0.000	0.000	0.000
7	A	43	ASP	-1	-0.843	-0.931	13.923	-0.087	-0.087	0.000	0.000	0.000
8	A	44	TYR	0	-0.051	-0.016	16.034	0.012	0.012	0.000	0.000	0.000
9	A	45	ASN	0	0.022	0.007	18.129	-0.024	-0.024	0.000	0.000	0.000
10	A	46	PRO	0	0.014	0.021	19.607	0.013	0.013	0.000	0.000	0.000
11	A	47	TRP	0	-0.031	-0.006	20.669	0.016	0.016	0.000	0.000	0.000
12	A	48	GLU	-1	-0.809	-0.888	23.163	-0.069	-0.069	0.000	0.000	0.000
13	A	49	ALA	0	-0.016	-0.029	24.639	-0.001	-0.001	0.000	0.000	0.000
14	A	50	ILE	0	0.012	0.010	26.537	0.007	0.007	0.000	0.000	0.000
15	A	51	GLN	0	-0.048	-0.018	30.307	-0.010	-0.010	0.000	0.000	0.000
16	A	52	LEU	0	0.036	0.016	32.169	0.006	0.006	0.000	0.000	0.000
17	A	53	PRO	0	0.020	0.015	35.386	-0.001	-0.001	0.000	0.000	0.000
18	A	54	THR	0	-0.004	-0.022	36.495	0.002	0.002	0.000	0.000	0.000
19	A	55	THR	0	-0.005	-0.002	35.393	-0.002	-0.002	0.000	0.000	0.000
20	A	56	ALA	0	-0.020	0.011	35.495	-0.005	-0.005	0.000	0.000	0.000
21	A	57	THR	0	0.000	-0.012	32.135	-0.004	-0.004	0.000	0.000	0.000
22	A	58	ILE	0	-0.005	0.004	33.273	0.005	0.005	0.000	0.000	0.000
23	A	59	LEU	0	-0.076	-0.029	33.218	-0.006	-0.006	0.000	0.000	0.000
24	A	60	ASP	-1	-0.758	-0.884	34.961	-0.075	-0.075	0.000	0.000	0.000
25	A	61	MET	0	0.026	0.022	33.917	0.000	0.000	0.000	0.000	0.000
26	A	62	SER	0	-0.053	-0.012	37.137	-0.001	-0.001	0.000	0.000	0.000
27	A	63	PHE	0	-0.007	0.002	35.956	0.001	0.001	0.000	0.000	0.000
28	A	64	ILE	0	-0.020	0.021	40.671	0.000	0.000	0.000	0.000	0.000
29	A	65	ASP	-1	-0.805	-0.904	42.979	-0.035	-0.035	0.000	0.000	0.000
30	A	66	ARG	1	0.934	0.967	39.323	0.034	0.034	0.000	0.000	0.000
31	A	67	HIS	0	0.007	0.003	39.323	-0.001	-0.001	0.000	0.000	0.000
32	A	68	HIS	0	-0.011	0.009	41.411	-0.001	-0.001	0.000	0.000	0.000
33	A	69	GLY	0	0.025	0.007	40.401	-0.001	-0.001	0.000	0.000	0.000
34	A	70	TRP	0	0.001	0.000	40.770	0.000	0.000	0.000	0.000	0.000
35	A	71	LEU	0	-0.024	-0.005	35.666	-0.004	-0.004	0.000	0.000	0.000
36	A	72	VAL	0	0.015	-0.001	38.441	0.004	0.004	0.000	0.000	0.000
37	A	73	GLY	0	0.056	0.011	37.814	-0.006	-0.006	0.000	0.000	0.000
38	A	74	VAL	0	-0.046	-0.023	36.754	0.003	0.003	0.000	0.000	0.000
39	A	75	ASN	0	-0.035	0.009	39.514	0.002	0.002	0.000	0.000	0.000
40	A	76	ALA	0	0.040	0.024	42.747	0.002	0.002	0.000	0.000	0.000
41	A	77	THR	0	-0.015	-0.002	39.092	0.002	0.002	0.000	0.000	0.000
42	A	78	LEU	0	-0.002	0.005	41.910	-0.002	-0.002	0.000	0.000	0.000
43	A	79	MET	0	-0.054	-0.025	38.692	0.002	0.002	0.000	0.000	0.000
44	A	80	GLU	-1	-0.699	-0.827	41.573	-0.038	-0.038	0.000	0.000	0.000
45	A	81	THR	0	0.004	0.017	38.597	0.000	0.000	0.000	0.000	0.000
46	A	82	ARG	1	0.954	0.956	41.344	0.034	0.034	0.000	0.000	0.000
47	A	83	ASP	-1	-0.735	-0.833	39.058	-0.041	-0.041	0.000	0.000	0.000
48	A	84	GLY	0	0.017	0.003	37.711	-0.001	-0.001	0.000	0.000	0.000
49	A	85	GLY	0	0.017	-0.007	35.556	-0.005	-0.005	0.000	0.000	0.000
50	A	86	GLN	0	-0.045	-0.003	34.497	-0.004	-0.004	0.000	0.000	0.000
51	A	87	THR	0	-0.060	-0.052	35.501	-0.001	-0.001	0.000	0.000	0.000
52	A	88	TRP	0	0.002	-0.001	35.062	0.000	0.000	0.000	0.000	0.000
53	A	89	GLU	-1	-0.813	-0.880	39.689	-0.039	-0.039	0.000	0.000	0.000
54	A	90	PRO	0	-0.013	-0.005	42.151	-0.001	-0.001	0.000	0.000	0.000
55	A	91	ARG	1	0.854	0.934	43.767	0.039	0.039	0.000	0.000	0.000
56	A	92	THR	0	-0.010	-0.012	46.461	-0.002	-0.002	0.000	0.000	0.000
57	A	93	LEU	0	0.017	0.014	48.182	0.001	0.001	0.000	0.000	0.000
58	A	94	VAL	0	-0.010	-0.004	51.020	0.000	0.000	0.000	0.000	0.000
59	A	95	LEU	0	-0.047	-0.025	49.600	0.000	0.000	0.000	0.000	0.000
60	A	96	ASP	-1	-0.860	-0.914	53.794	-0.029	-0.029	0.000	0.000	0.000
61	A	97	HIS	0	0.002	0.014	50.378	-0.001	-0.001	0.000	0.000	0.000
62	A	98	SER	0	0.028	0.008	47.087	0.000	0.000	0.000	0.000	0.000
63	A	99	ASP	-1	-0.915	-0.959	45.507	-0.046	-0.046	0.000	0.000	0.000
64	A	100	TYR	0	0.014	-0.002	44.667	-0.002	-0.002	0.000	0.000	0.000
65	A	101	ARG	1	0.885	0.928	35.558	0.071	0.071	0.000	0.000	0.000
66	A	102	PHE	0	-0.007	0.000	41.747	0.001	0.001	0.000	0.000	0.000
67	A	103	ASN	0	0.053	0.044	38.900	-0.006	-0.006	0.000	0.000	0.000
68	A	104	SER	0	-0.048	-0.039	38.423	-0.003	-0.003	0.000	0.000	0.000
69	A	105	VAL	0	0.024	0.017	39.647	0.003	0.003	0.000	0.000	0.000
70	A	106	SER	0	-0.051	-0.018	40.750	-0.002	-0.002	0.000	0.000	0.000
71	A	107	PHE	0	0.072	0.035	42.953	0.002	0.002	0.000	0.000	0.000
72	A	108	GLN	0	-0.020	0.002	44.147	-0.001	-0.001	0.000	0.000	0.000
73	A	109	GLY	0	0.053	0.038	46.310	0.002	0.002	0.000	0.000	0.000
74	A	110	ASN	0	0.074	-0.001	47.353	-0.003	-0.003	0.000	0.000	0.000
75	A	111	GLU	-1	-0.793	-0.850	49.777	-0.033	-0.033	0.000	0.000	0.000
76	A	112	GLY	0	-0.001	-0.007	47.186	-0.002	-0.002	0.000	0.000	0.000
77	A	113	TRP	0	-0.050	-0.028	46.419	0.002	0.002	0.000	0.000	0.000
78	A	114	ILE	0	0.019	0.009	44.002	-0.003	-0.003	0.000	0.000	0.000
79	A	115	VAL	0	-0.030	-0.015	43.616	0.002	0.002	0.000	0.000	0.000
80	A	116	GLY	0	0.035	-0.002	43.532	-0.003	-0.003	0.000	0.000	0.000
81	A	117	GLU	-1	-0.934	-0.957	42.149	-0.057	-0.057	0.000	0.000	0.000
82	A	118	PRO	0	0.078	0.020	44.678	-0.002	-0.002	0.000	0.000	0.000
83	A	119	PRO	0	-0.037	-0.007	47.687	0.000	0.000	0.000	0.000	0.000
84	A	120	ILE	0	-0.024	0.022	47.405	0.002	0.002	0.000	0.000	0.000
85	A	121	MET	0	-0.011	0.001	48.225	-0.002	-0.002	0.000	0.000	0.000
86	A	122	LEU	0	-0.015	0.004	47.878	0.002	0.002	0.000	0.000	0.000
87	A	123	HIS	0	-0.002	-0.012	49.618	-0.001	-0.001	0.000	0.000	0.000
88	A	124	THR	0	0.016	0.020	49.037	0.001	0.001	0.000	0.000	0.000
89	A	125	THR	0	-0.013	-0.016	51.833	-0.001	-0.001	0.000	0.000	0.000
90	A	126	ASP	-1	-0.769	-0.888	53.005	-0.029	-0.029	0.000	0.000	0.000
91	A	127	GLY	0	0.043	0.006	48.885	0.000	0.000	0.000	0.000	0.000
92	A	128	GLY	0	0.024	0.006	48.274	-0.001	-0.001	0.000	0.000	0.000
93	A	129	GLN	0	-0.116	-0.039	49.496	0.000	0.000	0.000	0.000	0.000
94	A	130	SER	0	-0.029	-0.015	52.122	0.001	0.001	0.000	0.000	0.000
95	A	131	TRP	0	0.029	0.009	46.500	-0.001	-0.001	0.000	0.000	0.000
96	A	132	SER	0	-0.004	0.000	52.799	0.001	0.001	0.000	0.000	0.000
97	A	133	GLN	0	0.039	0.030	53.076	-0.002	-0.002	0.000	0.000	0.000
98	A	134	ILE	0	-0.008	0.002	52.544	0.001	0.001	0.000	0.000	0.000
99	A	135	PRO	0	0.004	0.007	54.292	-0.001	-0.001	0.000	0.000	0.000
100	A	136	LEU	0	0.042	0.023	50.455	0.000	0.000	0.000	0.000	0.000
101	A	137	ASP	-1	-0.838	-0.927	54.812	-0.031	-0.031	0.000	0.000	0.000
102	A	138	PRO	0	0.022	0.006	54.825	-0.001	-0.001	0.000	0.000	0.000
103	A	139	LYS	1	0.891	0.945	54.850	0.029	0.029	0.000	0.000	0.000
104	A	140	LEU	0	-0.025	0.011	49.048	-0.001	-0.001	0.000	0.000	0.000
105	A	141	PRO	0	0.005	0.012	49.920	-0.001	-0.001	0.000	0.000	0.000
106	A	142	GLY	0	0.003	0.038	46.853	-0.002	-0.002	0.000	0.000	0.000
107	A	143	SER	0	-0.009	-0.007	44.278	0.002	0.002	0.000	0.000	0.000
108	A	144	PRO	0	0.018	0.005	44.780	-0.002	-0.002	0.000	0.000	0.000
109	A	145	ARG	1	0.814	0.896	34.985	0.077	0.077	0.000	0.000	0.000
110	A	146	LEU	0	-0.011	-0.009	38.547	-0.003	-0.003	0.000	0.000	0.000
111	A	147	ILE	0	0.005	-0.002	41.744	0.003	0.003	0.000	0.000	0.000
112	A	148	LYS	1	0.897	0.949	40.145	0.052	0.052	0.000	0.000	0.000
113	A	149	ALA	0	0.017	0.015	44.251	0.002	0.002	0.000	0.000	0.000
114	A	150	LEU	0	-0.048	-0.041	45.989	-0.001	-0.001	0.000	0.000	0.000
115	A	151	GLY	0	0.038	0.029	48.466	0.001	0.001	0.000	0.000	0.000
116	A	152	ASN	0	-0.022	-0.017	50.844	0.001	0.001	0.000	0.000	0.000
117	A	153	GLY	0	0.044	0.035	53.731	0.001	0.001	0.000	0.000	0.000
118	A	154	SER	0	-0.019	-0.015	52.201	0.000	0.000	0.000	0.000	0.000
119	A	155	ALA	0	-0.001	0.009	48.429	-0.001	-0.001	0.000	0.000	0.000
120	A	156	GLU	-1	-0.791	-0.868	45.095	-0.045	-0.045	0.000	0.000	0.000
121	A	157	MET	0	0.004	-0.001	45.946	-0.002	-0.002	0.000	0.000	0.000
122	A	158	ILE	0	0.000	0.010	41.582	0.001	0.001	0.000	0.000	0.000
123	A	159	THR	0	0.020	-0.002	43.866	-0.002	-0.002	0.000	0.000	0.000
124	A	160	ASN	0	0.036	0.032	41.422	0.000	0.000	0.000	0.000	0.000
125	A	161	VAL	0	0.016	0.027	41.443	-0.003	-0.003	0.000	0.000	0.000
126	A	162	GLY	0	0.067	0.015	43.070	0.001	0.001	0.000	0.000	0.000
127	A	163	ALA	0	0.008	0.044	43.712	0.001	0.001	0.000	0.000	0.000
128	A	164	ILE	0	0.032	0.019	44.230	-0.001	-0.001	0.000	0.000	0.000
129	A	165	TYR	0	-0.011	-0.002	47.678	0.003	0.003	0.000	0.000	0.000
130	A	166	ARG	1	0.974	0.987	49.602	0.032	0.032	0.000	0.000	0.000
131	A	167	THR	0	-0.016	0.011	51.965	0.002	0.002	0.000	0.000	0.000
132	A	168	LYS	1	0.918	0.952	53.539	0.029	0.029	0.000	0.000	0.000
133	A	169	ASP	-1	-0.813	-0.902	56.141	-0.027	-0.027	0.000	0.000	0.000
134	A	170	SER	0	0.031	0.004	55.026	0.000	0.000	0.000	0.000	0.000
135	A	171	GLY	0	0.022	0.018	54.952	0.000	0.000	0.000	0.000	0.000
136	A	172	LYS	1	0.905	0.983	55.583	0.026	0.026	0.000	0.000	0.000
137	A	173	ASN	0	-0.066	-0.053	58.599	0.001	0.001	0.000	0.000	0.000
138	A	174	TRP	0	0.014	0.010	50.632	-0.001	-0.001	0.000	0.000	0.000
139	A	175	GLN	0	-0.014	-0.007	55.100	0.001	0.001	0.000	0.000	0.000
140	A	176	ALA	0	-0.004	-0.009	52.647	-0.001	-0.001	0.000	0.000	0.000
141	A	177	LEU	0	-0.046	-0.013	49.170	0.002	0.002	0.000	0.000	0.000
142	A	178	VAL	0	0.045	0.036	46.863	0.001	0.001	0.000	0.000	0.000
143	A	179	GLN	0	0.004	0.032	49.609	0.000	0.000	0.000	0.000	0.000
144	A	180	GLU	-1	-0.928	-0.949	48.907	-0.040	-0.040	0.000	0.000	0.000
145	A	181	ALA	0	-0.013	-0.006	46.694	-0.002	-0.002	0.000	0.000	0.000
146	A	182	ILE	0	0.045	0.027	40.542	0.000	0.000	0.000	0.000	0.000
147	A	183	GLY	0	-0.028	-0.008	42.317	-0.002	-0.002	0.000	0.000	0.000
148	A	184	VAL	0	0.014	-0.008	37.584	-0.002	-0.002	0.000	0.000	0.000
149	A	185	MET	0	-0.005	0.028	36.950	-0.002	-0.002	0.000	0.000	0.000
150	A	186	ARG	1	0.813	0.928	29.316	0.110	0.110	0.000	0.000	0.000
151	A	187	ASN	0	-0.009	-0.005	29.134	-0.002	-0.002	0.000	0.000	0.000
152	A	188	LEU	0	-0.010	0.008	33.290	0.004	0.004	0.000	0.000	0.000
153	A	189	ASN	0	-0.005	0.020	30.795	0.001	0.001	0.000	0.000	0.000
154	A	190	ARG	1	0.890	0.939	34.827	0.058	0.058	0.000	0.000	0.000
155	A	191	SER	0	0.014	0.011	35.492	-0.004	-0.004	0.000	0.000	0.000
156	A	192	PRO	0	0.025	-0.003	35.388	0.003	0.003	0.000	0.000	0.000
157	A	193	SER	0	-0.017	-0.011	38.326	0.002	0.002	0.000	0.000	0.000
158	A	194	GLY	0	-0.020	-0.006	40.549	0.003	0.003	0.000	0.000	0.000
159	A	195	GLU	-1	-0.810	-0.890	38.991	-0.060	-0.060	0.000	0.000	0.000
160	A	196	TYR	0	-0.057	-0.048	38.386	-0.004	-0.004	0.000	0.000	0.000
161	A	197	VAL	0	0.037	0.022	33.523	0.002	0.002	0.000	0.000	0.000
162	A	198	ALA	0	0.042	0.018	35.795	-0.003	-0.003	0.000	0.000	0.000
163	A	199	VAL	0	-0.035	-0.011	30.918	0.001	0.001	0.000	0.000	0.000
164	A	200	SER	0	0.044	0.027	34.245	0.002	0.002	0.000	0.000	0.000
165	A	201	SER	0	0.011	-0.024	34.582	-0.005	-0.005	0.000	0.000	0.000
166	A	202	ARG	1	0.895	0.935	33.732	0.069	0.069	0.000	0.000	0.000
167	A	203	GLY	0	-0.002	0.006	31.122	-0.005	-0.005	0.000	0.000	0.000
168	A	204	SER	0	-0.084	-0.047	31.613	-0.004	-0.004	0.000	0.000	0.000
169	A	205	PHE	0	-0.002	0.010	33.973	-0.001	-0.001	0.000	0.000	0.000
170	A	206	TYR	0	0.016	-0.023	33.425	-0.007	-0.007	0.000	0.000	0.000
171	A	207	SER	0	0.024	0.000	35.810	0.005	0.005	0.000	0.000	0.000
172	A	208	THR	0	0.016	0.014	37.518	-0.005	-0.005	0.000	0.000	0.000
173	A	209	TRP	0	-0.004	-0.003	39.974	0.002	0.002	0.000	0.000	0.000
174	A	210	GLU	-1	-0.824	-0.900	42.376	-0.050	-0.050	0.000	0.000	0.000
175	A	211	PRO	0	0.000	-0.010	44.697	0.002	0.002	0.000	0.000	0.000
176	A	212	GLY	0	0.010	0.016	48.290	0.000	0.000	0.000	0.000	0.000
177	A	213	GLN	0	0.035	0.040	44.375	0.000	0.000	0.000	0.000	0.000
178	A	214	THR	0	-0.017	-0.007	49.099	-0.001	-0.001	0.000	0.000	0.000
179	A	215	ALA	0	0.003	-0.011	48.140	0.000	0.000	0.000	0.000	0.000
180	A	216	TRP	0	-0.055	-0.033	39.859	-0.002	-0.002	0.000	0.000	0.000
181	A	217	GLU	-1	-0.875	-0.931	42.236	-0.048	-0.048	0.000	0.000	0.000
182	A	218	PRO	0	-0.073	-0.032	40.402	-0.004	-0.004	0.000	0.000	0.000
183	A	219	HIS	1	0.866	0.913	36.800	0.062	0.062	0.000	0.000	0.000
184	A	220	ASN	0	0.002	-0.007	36.279	-0.003	-0.003	0.000	0.000	0.000
185	A	221	ARG	1	0.816	0.932	29.846	0.094	0.094	0.000	0.000	0.000
186	A	222	THR	0	0.040	0.003	29.421	0.001	0.001	0.000	0.000	0.000
187	A	223	THR	0	-0.009	0.012	26.067	0.000	0.000	0.000	0.000	0.000
188	A	224	SER	0	0.055	0.012	26.313	0.001	0.001	0.000	0.000	0.000
189	A	225	ARG	1	0.809	0.903	19.611	0.209	0.209	0.000	0.000	0.000
190	A	226	ARG	1	0.871	0.942	26.571	0.101	0.101	0.000	0.000	0.000
191	A	227	LEU	0	0.046	0.026	26.685	-0.014	-0.014	0.000	0.000	0.000
192	A	228	HIS	0	-0.029	-0.027	25.336	0.004	0.004	0.000	0.000	0.000
193	A	229	ASN	0	0.014	-0.008	26.788	0.017	0.017	0.000	0.000	0.000
194	A	230	MET	0	-0.008	0.005	27.749	-0.006	-0.006	0.000	0.000	0.000
195	A	231	GLY	0	0.062	0.038	29.835	0.004	0.004	0.000	0.000	0.000
196	A	232	PHE	0	0.010	0.017	31.065	-0.001	-0.001	0.000	0.000	0.000
197	A	233	THR	0	-0.041	-0.040	28.263	-0.005	-0.005	0.000	0.000	0.000
198	A	234	PRO	0	-0.012	-0.013	29.581	0.006	0.006	0.000	0.000	0.000
199	A	235	ASP	-1	-0.824	-0.867	31.203	-0.069	-0.069	0.000	0.000	0.000
200	A	236	GLY	0	-0.009	0.004	33.677	0.004	0.004	0.000	0.000	0.000
201	A	237	ARG	1	0.944	0.998	26.888	0.088	0.088	0.000	0.000	0.000
202	A	238	LEU	0	0.027	0.014	31.390	-0.003	-0.003	0.000	0.000	0.000
203	A	239	TRP	0	-0.019	0.010	25.914	-0.010	-0.010	0.000	0.000	0.000
204	A	240	MET	0	-0.047	-0.030	25.573	0.002	0.002	0.000	0.000	0.000
205	A	241	ILE	0	-0.001	0.022	21.882	-0.015	-0.015	0.000	0.000	0.000
206	A	242	VAL	0	0.016	0.003	22.746	0.015	0.015	0.000	0.000	0.000
207	A	243	ASN	0	-0.009	-0.017	22.220	-0.024	-0.024	0.000	0.000	0.000
208	A	244	GLY	0	0.046	0.012	19.505	0.007	0.007	0.000	0.000	0.000
209	A	245	GLY	0	0.036	0.054	17.095	-0.026	-0.026	0.000	0.000	0.000
210	A	246	LYS	1	0.900	0.961	16.987	0.189	0.189	0.000	0.000	0.000
211	A	247	ILE	0	0.031	0.017	19.347	0.010	0.010	0.000	0.000	0.000
212	A	248	ALA	0	0.007	-0.001	21.552	-0.003	-0.003	0.000	0.000	0.000
213	A	249	PHE	0	0.043	0.005	22.013	-0.002	-0.002	0.000	0.000	0.000
214	A	250	SER	0	0.033	0.018	26.863	0.001	0.001	0.000	0.000	0.000
215	A	251	ASP	-1	-0.776	-0.878	30.339	-0.073	-0.073	0.000	0.000	0.000
216	A	252	PRO	0	-0.017	-0.012	30.823	0.002	0.002	0.000	0.000	0.000
217	A	253	ASP	-1	-0.933	-0.954	33.726	-0.044	-0.044	0.000	0.000	0.000
218	A	254	ASN	0	-0.011	-0.021	35.749	0.002	0.002	0.000	0.000	0.000
219	A	255	SER	0	0.029	0.025	34.493	-0.002	-0.002	0.000	0.000	0.000
220	A	256	GLU	-1	-0.846	-0.911	34.841	-0.062	-0.062	0.000	0.000	0.000
221	A	257	ASN	0	-0.043	0.004	33.092	-0.002	-0.002	0.000	0.000	0.000
222	A	258	TRP	0	0.001	-0.004	27.936	-0.006	-0.006	0.000	0.000	0.000
223	A	259	GLY	0	0.053	0.055	26.390	0.004	0.004	0.000	0.000	0.000
224	A	260	GLU	-1	-0.987	-0.987	20.684	-0.125	-0.125	0.000	0.000	0.000
225	A	261	LEU	0	-0.067	-0.046	20.806	-0.011	-0.011	0.000	0.000	0.000
226	A	262	LEU	0	0.043	0.042	17.685	-0.007	-0.007	0.000	0.000	0.000
227	A	263	SER	0	-0.048	-0.038	13.883	-0.001	-0.001	0.000	0.000	0.000
228	A	264	PRO	0	0.011	0.020	13.444	-0.060	-0.060	0.000	0.000	0.000
229	A	265	LEU	0	0.080	0.028	9.775	-0.079	-0.079	0.000	0.000	0.000
230	A	266	ARG	1	0.920	0.984	8.521	0.123	0.123	0.000	0.000	0.000
231	A	267	ARG	1	0.936	0.973	7.717	1.023	1.023	0.000	0.000	0.000
232	A	268	ASN	0	0.017	0.006	10.816	0.094	0.094	0.000	0.000	0.000
233	A	269	SER	0	-0.016	-0.014	13.420	-0.038	-0.038	0.000	0.000	0.000
234	A	270	VAL	0	0.023	0.013	14.873	0.040	0.040	0.000	0.000	0.000
235	A	271	GLY	0	0.017	-0.003	18.047	0.028	0.028	0.000	0.000	0.000
236	A	272	PHE	0	-0.044	0.005	14.930	-0.010	-0.010	0.000	0.000	0.000
237	A	273	LEU	0	-0.052	-0.023	20.471	0.017	0.017	0.000	0.000	0.000
238	A	274	ASP	-1	-0.762	-0.866	23.213	-0.112	-0.112	0.000	0.000	0.000
239	A	275	LEU	0	-0.005	0.011	22.311	-0.024	-0.024	0.000	0.000	0.000
240	A	276	ALA	0	-0.005	0.008	24.388	0.014	0.014	0.000	0.000	0.000
241	A	277	TYR	0	-0.019	-0.036	25.077	-0.012	-0.012	0.000	0.000	0.000
242	A	278	ARG	1	0.831	0.911	24.774	0.092	0.092	0.000	0.000	0.000
243	A	279	THR	0	0.007	-0.005	26.878	0.009	0.009	0.000	0.000	0.000
244	A	280	PRO	0	0.035	0.000	27.821	-0.007	-0.007	0.000	0.000	0.000
245	A	281	ASN	0	0.022	0.006	24.656	-0.008	-0.008	0.000	0.000	0.000
246	A	282	GLU	-1	-0.764	-0.796	22.071	-0.118	-0.118	0.000	0.000	0.000
247	A	283	VAL	0	-0.038	-0.015	21.581	0.005	0.005	0.000	0.000	0.000
248	A	284	TRP	0	0.013	0.002	18.661	-0.027	-0.027	0.000	0.000	0.000
249	A	285	LEU	0	-0.021	-0.018	17.236	0.011	0.011	0.000	0.000	0.000
250	A	286	ALA	0	0.032	0.029	18.917	-0.028	-0.028	0.000	0.000	0.000
251	A	287	GLY	0	0.043	-0.008	19.795	0.004	0.004	0.000	0.000	0.000
252	A	288	GLY	0	-0.003	0.006	20.332	0.015	0.015	0.000	0.000	0.000
253	A	289	ALA	0	-0.043	-0.031	18.245	-0.028	-0.028	0.000	0.000	0.000
254	A	290	GLY	0	0.058	0.025	17.774	-0.030	-0.030	0.000	0.000	0.000
255	A	291	ALA	0	-0.030	0.003	15.682	-0.027	-0.027	0.000	0.000	0.000
256	A	292	LEU	0	-0.002	-0.009	15.755	0.036	0.036	0.000	0.000	0.000
257	A	293	LEU	0	-0.065	-0.031	12.910	-0.054	-0.054	0.000	0.000	0.000
258	A	294	CYS	0	0.063	0.037	15.867	0.042	0.042	0.000	0.000	0.000
259	A	295	SER	0	-0.004	0.012	16.351	-0.019	-0.019	0.000	0.000	0.000
260	A	296	GLN	0	0.056	0.003	17.992	0.003	0.003	0.000	0.000	0.000
261	A	297	ASP	-1	-0.773	-0.862	18.658	-0.127	-0.127	0.000	0.000	0.000
262	A	298	GLY	0	0.064	0.032	21.610	0.001	0.001	0.000	0.000	0.000
263	A	299	GLY	0	0.006	0.014	20.072	0.004	0.004	0.000	0.000	0.000
264	A	300	GLN	0	-0.049	-0.011	19.015	-0.015	-0.015	0.000	0.000	0.000
265	A	301	THR	0	-0.098	-0.073	14.156	-0.033	-0.033	0.000	0.000	0.000
266	A	302	TRP	0	0.006	-0.006	13.584	0.013	0.013	0.000	0.000	0.000
267	A	303	GLN	0	0.040	0.023	11.612	-0.061	-0.061	0.000	0.000	0.000
268	A	304	GLN	0	-0.031	-0.033	9.781	0.102	0.102	0.000	0.000	0.000
269	A	305	ASP	-1	-0.762	-0.880	12.238	-0.187	-0.187	0.000	0.000	0.000
270	A	306	VAL	0	-0.035	-0.046	9.889	-0.046	-0.046	0.000	0.000	0.000
271	A	307	ASP	-1	-0.770	-0.846	13.224	-0.134	-0.134	0.000	0.000	0.000
272	A	308	VAL	0	0.008	0.016	16.613	0.018	0.018	0.000	0.000	0.000
273	A	309	LYS	1	0.893	0.973	9.063	0.726	0.726	0.000	0.000	0.000
274	A	310	LYS	1	0.909	0.955	15.494	0.234	0.234	0.000	0.000	0.000
275	A	311	VAL	0	0.076	0.060	18.672	0.027	0.027	0.000	0.000	0.000
276	A	312	PRO	0	-0.016	0.009	21.674	-0.016	-0.016	0.000	0.000	0.000
277	A	313	SER	0	0.006	0.000	22.946	0.020	0.020	0.000	0.000	0.000
278	A	314	ASN	0	-0.052	-0.007	22.539	-0.033	-0.033	0.000	0.000	0.000
279	A	315	PHE	0	0.020	0.037	19.776	0.018	0.018	0.000	0.000	0.000
280	A	316	TYR	0	0.019	-0.013	23.705	-0.014	-0.014	0.000	0.000	0.000
281	A	317	LYS	1	0.920	0.971	26.462	0.087	0.087	0.000	0.000	0.000
282	A	318	ILE	0	-0.014	0.004	23.230	0.001	0.001	0.000	0.000	0.000
283	A	319	LEU	0	-0.021	-0.014	27.614	0.005	0.005	0.000	0.000	0.000
284	A	320	PHE	0	0.024	0.003	25.248	0.001	0.001	0.000	0.000	0.000
285	A	321	PHE	0	-0.033	-0.004	31.015	0.002	0.002	0.000	0.000	0.000
286	A	322	SER	0	0.026	0.030	33.005	0.004	0.004	0.000	0.000	0.000
287	A	323	PRO	0	-0.025	-0.011	30.331	-0.005	-0.005	0.000	0.000	0.000
288	A	324	ASP	-1	-0.856	-0.906	29.587	-0.054	-0.054	0.000	0.000	0.000
289	A	325	GLN	0	0.004	0.033	31.372	0.002	0.002	0.000	0.000	0.000
290	A	326	GLY	0	0.018	0.002	29.347	-0.001	-0.001	0.000	0.000	0.000
291	A	327	PHE	0	0.000	-0.005	28.920	0.001	0.001	0.000	0.000	0.000
292	A	328	ILE	0	-0.026	-0.003	23.228	-0.006	-0.006	0.000	0.000	0.000
293	A	329	LEU	0	-0.003	0.014	27.249	0.003	0.003	0.000	0.000	0.000
294	A	330	GLY	0	0.068	0.025	27.178	-0.013	-0.013	0.000	0.000	0.000
295	A	331	GLN	0	-0.035	-0.017	26.556	0.000	0.000	0.000	0.000	0.000
296	A	332	LYS	1	0.939	0.963	29.796	0.095	0.095	0.000	0.000	0.000
297	A	333	GLY	0	0.090	0.064	32.529	0.003	0.003	0.000	0.000	0.000
298	A	334	ILE	0	-0.035	0.006	26.636	0.002	0.002	0.000	0.000	0.000
299	A	335	LEU	0	-0.029	-0.017	28.522	-0.004	-0.004	0.000	0.000	0.000
300	A	336	LEU	0	-0.013	0.017	22.413	0.002	0.002	0.000	0.000	0.000
301	A	337	ARG	1	0.835	0.899	26.861	0.063	0.063	0.000	0.000	0.000
302	A	338	TYR	0	-0.055	-0.033	24.182	0.001	0.001	0.000	0.000	0.000
303	A	339	VAL	0	0.034	0.028	26.466	0.009	0.009	0.000	0.000	0.000
304	A	340	THR	0	0.043	0.012	26.290	-0.006	-0.006	0.000	0.000	0.000
305	A	341	ASP	-1	-0.783	-0.864	24.135	-0.037	-0.037	0.000	0.000	0.000
306	A	342	LEU	0	-0.036	-0.023	26.756	0.004	0.004	0.000	0.000	0.000
307	A	343	THR	0	-0.033	-0.027	26.081	0.007	0.007	0.000	0.000	0.000
308	A	344	ALA	0	-0.025	-0.014	28.243	0.005	0.005	0.000	0.000	0.000
309	A	345	ALA	0	-0.067	-0.030	29.991	0.002	0.002	0.000	0.000	0.000
310	A	346	NME	0	-0.029	-0.001	33.230	0.001	0.001	0.000	0.000	0.000
311	A	2001	HOH	0	-0.034	-0.027	7.259	-0.013	-0.013	0.000	0.000	0.000
312	A	2002	HOH	0	0.027	0.017	7.165	-0.078	-0.078	0.000	0.000	0.000
313	A	2003	HOH	0	-0.046	-0.043	19.142	0.001	0.001	0.000	0.000	0.000
314	A	2004	HOH	0	-0.024	-0.019	21.799	0.000	0.000	0.000	0.000	0.000
315	A	2005	HOH	0	0.019	0.020	19.733	-0.004	-0.004	0.000	0.000	0.000
316	A	2007	HOH	0	-0.022	-0.016	21.913	0.002	0.002	0.000	0.000	0.000
317	A	2008	HOH	0	-0.028	-0.020	35.215	0.000	0.000	0.000	0.000	0.000
318	A	2010	HOH	0	-0.034	-0.025	41.765	0.001	0.001	0.000	0.000	0.000
319	A	2011	HOH	0	0.001	0.000	39.460	0.000	0.000	0.000	0.000	0.000
320	A	2012	HOH	0	0.036	0.018	36.948	-0.001	-0.001	0.000	0.000	0.000
321	A	2013	HOH	0	-0.049	-0.041	35.438	-0.001	-0.001	0.000	0.000	0.000
322	A	2014	HOH	0	0.015	0.006	35.856	-0.001	-0.001	0.000	0.000	0.000
323	A	2018	HOH	0	-0.059	-0.041	33.816	-0.003	-0.003	0.000	0.000	0.000
324	A	2019	HOH	0	-0.030	-0.028	36.534	0.000	0.000	0.000	0.000	0.000
325	A	2022	HOH	0	0.020	0.018	35.815	0.001	0.001	0.000	0.000	0.000
326	A	2023	HOH	0	0.014	0.001	38.137	0.001	0.001	0.000	0.000	0.000
327	A	2024	HOH	0	-0.024	-0.019	39.848	-0.001	-0.001	0.000	0.000	0.000
328	A	2025	HOH	0	-0.032	-0.028	45.781	0.000	0.000	0.000	0.000	0.000
329	A	2026	HOH	0	-0.045	-0.024	46.717	0.000	0.000	0.000	0.000	0.000
330	A	2027	HOH	0	-0.022	-0.013	37.049	0.001	0.001	0.000	0.000	0.000
331	A	2029	HOH	0	-0.056	-0.048	47.741	0.001	0.001	0.000	0.000	0.000
332	A	2033	HOH	0	-0.029	-0.016	44.962	0.001	0.001	0.000	0.000	0.000
333	A	2035	HOH	0	0.058	0.032	38.637	0.000	0.000	0.000	0.000	0.000
334	A	2036	HOH	0	-0.013	-0.023	42.115	-0.001	-0.001	0.000	0.000	0.000
335	A	2037	HOH	0	-0.021	-0.016	46.147	0.001	0.001	0.000	0.000	0.000
336	A	2038	HOH	0	0.007	0.006	41.007	0.000	0.000	0.000	0.000	0.000
337	A	2039	HOH	0	0.004	0.007	48.905	0.001	0.001	0.000	0.000	0.000
338	A	2041	HOH	0	-0.043	-0.028	44.746	0.001	0.001	0.000	0.000	0.000
339	A	2042	HOH	0	0.004	0.011	48.518	0.000	0.000	0.000	0.000	0.000
340	A	2044	HOH	0	-0.045	-0.037	40.615	0.001	0.001	0.000	0.000	0.000
341	A	2046	HOH	0	0.005	0.003	33.473	-0.002	-0.002	0.000	0.000	0.000
342	A	2048	HOH	0	-0.031	-0.017	36.151	0.001	0.001	0.000	0.000	0.000
343	A	2054	HOH	0	-0.010	-0.017	41.106	0.000	0.000	0.000	0.000	0.000
344	A	2056	HOH	0	-0.031	-0.029	46.399	0.000	0.000	0.000	0.000	0.000
345	A	2058	HOH	0	0.001	-0.001	44.118	-0.001	-0.001	0.000	0.000	0.000
346	A	2059	HOH	0	-0.062	-0.039	45.580	0.001	0.001	0.000	0.000	0.000
347	A	2061	HOH	0	0.025	0.017	46.216	0.000	0.000	0.000	0.000	0.000
348	A	2064	HOH	0	-0.026	-0.018	56.120	0.000	0.000	0.000	0.000	0.000
349	A	2065	HOH	0	-0.036	-0.058	54.743	0.000	0.000	0.000	0.000	0.000
350	A	2066	HOH	0	-0.050	-0.040	54.923	0.001	0.001	0.000	0.000	0.000
351	A	2067	HOH	0	-0.062	-0.044	60.006	0.000	0.000	0.000	0.000	0.000
352	A	2068	HOH	0	-0.034	-0.035	46.555	0.000	0.000	0.000	0.000	0.000
353	A	2069	HOH	0	-0.012	-0.021	49.876	0.001	0.001	0.000	0.000	0.000
354	A	2070	HOH	0	0.030	0.041	45.886	0.001	0.001	0.000	0.000	0.000
355	A	2073	HOH	0	-0.030	-0.026	44.282	-0.001	-0.001	0.000	0.000	0.000
356	A	2074	HOH	0	0.088	0.092	53.028	0.001	0.001	0.000	0.000	0.000
357	A	2075	HOH	0	0.004	0.019	52.203	0.000	0.000	0.000	0.000	0.000
358	A	2080	HOH	0	0.005	0.000	38.286	-0.001	-0.001	0.000	0.000	0.000
359	A	2081	HOH	0	-0.006	0.001	36.332	-0.001	-0.001	0.000	0.000	0.000
360	A	2082	HOH	0	-0.032	-0.024	37.281	-0.002	-0.002	0.000	0.000	0.000
361	A	2083	HOH	0	-0.016	0.002	38.546	0.000	0.000	0.000	0.000	0.000
362	A	2086	HOH	0	-0.009	-0.012	38.475	0.001	0.001	0.000	0.000	0.000
363	A	2087	HOH	0	0.001	0.009	40.326	0.001	0.001	0.000	0.000	0.000
364	A	2088	HOH	0	-0.041	-0.026	43.726	-0.001	-0.001	0.000	0.000	0.000
365	A	2089	HOH	0	0.029	0.011	41.378	-0.001	-0.001	0.000	0.000	0.000
366	A	2090	HOH	0	-0.044	-0.034	50.205	0.000	0.000	0.000	0.000	0.000
367	A	2092	HOH	0	0.004	0.010	43.804	0.000	0.000	0.000	0.000	0.000
368	A	2096	HOH	0	0.020	0.009	51.355	0.000	0.000	0.000	0.000	0.000
369	A	2097	HOH	0	-0.027	-0.028	55.671	0.000	0.000	0.000	0.000	0.000
370	A	2098	HOH	0	0.016	0.016	54.700	0.000	0.000	0.000	0.000	0.000
371	A	2101	HOH	0	-0.027	-0.016	53.551	0.000	0.000	0.000	0.000	0.000
372	A	2102	HOH	0	-0.046	-0.023	56.859	0.000	0.000	0.000	0.000	0.000
373	A	2103	HOH	0	-0.050	-0.045	50.325	0.000	0.000	0.000	0.000	0.000
374	A	2104	HOH	0	-0.025	-0.015	57.435	0.000	0.000	0.000	0.000	0.000
375	A	2105	HOH	0	-0.032	-0.020	56.202	0.000	0.000	0.000	0.000	0.000
376	A	2106	HOH	0	0.028	0.024	53.888	0.000	0.000	0.000	0.000	0.000
377	A	2109	HOH	0	0.035	0.028	57.370	-0.001	-0.001	0.000	0.000	0.000
378	A	2110	HOH	0	-0.054	-0.053	52.461	0.000	0.000	0.000	0.000	0.000
379	A	2112	HOH	0	-0.003	-0.010	53.005	-0.001	-0.001	0.000	0.000	0.000
380	A	2113	HOH	0	-0.028	-0.029	56.097	0.000	0.000	0.000	0.000	0.000
381	A	2116	HOH	0	-0.029	-0.020	52.096	0.000	0.000	0.000	0.000	0.000
382	A	2117	HOH	0	0.011	-0.043	48.964	0.000	0.000	0.000	0.000	0.000
383	A	2122	HOH	0	0.015	0.015	33.205	0.003	0.003	0.000	0.000	0.000
384	A	2124	HOH	0	-0.033	-0.026	40.076	-0.001	-0.001	0.000	0.000	0.000
385	A	2126	HOH	0	0.049	0.028	37.729	0.002	0.002	0.000	0.000	0.000
386	A	2128	HOH	0	-0.053	-0.036	56.181	0.000	0.000	0.000	0.000	0.000
387	A	2130	HOH	0	-0.016	-0.012	50.227	-0.001	-0.001	0.000	0.000	0.000
388	A	2131	HOH	0	-0.031	-0.028	48.617	0.001	0.001	0.000	0.000	0.000
389	A	2132	HOH	0	-0.048	-0.039	44.356	0.000	0.000	0.000	0.000	0.000
390	A	2135	HOH	0	-0.014	-0.030	39.078	-0.001	-0.001	0.000	0.000	0.000
391	A	2136	HOH	0	0.005	0.001	55.658	0.000	0.000	0.000	0.000	0.000
392	A	2138	HOH	0	0.025	0.015	58.536	0.000	0.000	0.000	0.000	0.000
393	A	2139	HOH	0	-0.042	-0.037	57.402	0.000	0.000	0.000	0.000	0.000
394	A	2140	HOH	0	-0.044	-0.029	57.316	0.001	0.001	0.000	0.000	0.000
395	A	2141	HOH	0	0.016	0.002	57.579	0.000	0.000	0.000	0.000	0.000
396	A	2142	HOH	0	-0.032	-0.023	55.039	0.000	0.000	0.000	0.000	0.000
397	A	2143	HOH	0	-0.067	-0.051	51.067	0.001	0.001	0.000	0.000	0.000
398	A	2144	HOH	0	-0.013	-0.038	56.877	0.000	0.000	0.000	0.000	0.000
399	A	2145	HOH	0	0.018	0.005	46.769	0.000	0.000	0.000	0.000	0.000
400	A	2147	HOH	0	-0.047	-0.029	49.119	-0.001	-0.001	0.000	0.000	0.000
401	A	2148	HOH	0	-0.044	-0.032	46.940	-0.001	-0.001	0.000	0.000	0.000
402	A	2149	HOH	0	0.033	0.029	50.794	-0.001	-0.001	0.000	0.000	0.000
403	A	2151	HOH	0	0.017	0.015	41.138	0.000	0.000	0.000	0.000	0.000
404	A	2152	HOH	0	-0.011	-0.020	39.360	-0.001	-0.001	0.000	0.000	0.000
405	A	2153	HOH	0	-0.038	-0.028	30.118	0.000	0.000	0.000	0.000	0.000
406	A	2154	HOH	0	-0.010	-0.023	32.392	0.003	0.003	0.000	0.000	0.000
407	A	2155	HOH	0	-0.051	-0.043	29.909	0.001	0.001	0.000	0.000	0.000
408	A	2156	HOH	0	-0.014	-0.013	35.464	0.000	0.000	0.000	0.000	0.000
409	A	2157	HOH	0	-0.003	-0.011	33.800	0.002	0.002	0.000	0.000	0.000
410	A	2158	HOH	0	-0.007	-0.001	32.480	-0.002	-0.002	0.000	0.000	0.000
411	A	2160	HOH	0	0.000	0.022	38.245	0.001	0.001	0.000	0.000	0.000
412	A	2161	HOH	0	0.017	0.008	32.225	-0.001	-0.001	0.000	0.000	0.000
413	A	2163	HOH	0	0.023	0.021	38.785	0.000	0.000	0.000	0.000	0.000
414	A	2164	HOH	0	-0.013	-0.018	37.713	-0.001	-0.001	0.000	0.000	0.000
415	A	2165	HOH	0	0.008	0.015	39.431	-0.001	-0.001	0.000	0.000	0.000
416	A	2168	HOH	0	0.007	0.003	35.046	0.000	0.000	0.000	0.000	0.000
417	A	2169	HOH	0	0.014	0.020	35.649	-0.001	-0.001	0.000	0.000	0.000
418	A	2170	HOH	0	0.007	0.022	37.769	0.001	0.001	0.000	0.000	0.000
419	A	2171	HOH	0	-0.024	-0.028	41.928	0.000	0.000	0.000	0.000	0.000
420	A	2172	HOH	0	-0.054	-0.029	41.299	0.000	0.000	0.000	0.000	0.000
421	A	2174	HOH	0	0.011	-0.004	42.286	-0.001	-0.001	0.000	0.000	0.000
422	A	2176	HOH	0	0.008	0.000	50.541	0.000	0.000	0.000	0.000	0.000
423	A	2177	HOH	0	-0.011	-0.007	45.070	-0.001	-0.001	0.000	0.000	0.000
424	A	2178	HOH	0	0.004	-0.026	33.857	-0.002	-0.002	0.000	0.000	0.000
425	A	2179	HOH	0	0.036	0.033	38.537	-0.001	-0.001	0.000	0.000	0.000
426	A	2180	HOH	0	-0.024	-0.016	34.401	0.002	0.002	0.000	0.000	0.000
427	A	2181	HOH	0	0.032	0.026	30.497	-0.002	-0.002	0.000	0.000	0.000
428	A	2182	HOH	0	-0.008	-0.026	17.438	0.018	0.018	0.000	0.000	0.000
429	A	2183	HOH	0	0.017	0.005	35.206	0.000	0.000	0.000	0.000	0.000
430	A	2184	HOH	0	0.021	0.009	32.040	0.000	0.000	0.000	0.000	0.000
431	A	2185	HOH	0	0.020	0.010	26.928	0.003	0.003	0.000	0.000	0.000
432	A	2187	HOH	0	-0.040	-0.029	32.445	-0.001	-0.001	0.000	0.000	0.000
433	A	2188	HOH	0	0.005	0.005	30.952	-0.001	-0.001	0.000	0.000	0.000
434	A	2189	HOH	0	-0.046	-0.037	36.360	0.001	0.001	0.000	0.000	0.000
435	A	2190	HOH	0	-0.034	-0.023	35.589	-0.001	-0.001	0.000	0.000	0.000
436	A	2191	HOH	0	-0.047	-0.027	35.922	0.000	0.000	0.000	0.000	0.000
437	A	2193	HOH	0	0.007	-0.005	21.007	-0.012	-0.012	0.000	0.000	0.000
438	A	2194	HOH	0	0.000	0.002	14.315	-0.024	-0.024	0.000	0.000	0.000
439	A	2195	HOH	0	-0.048	-0.030	28.056	0.000	0.000	0.000	0.000	0.000
440	A	2196	HOH	0	-0.086	-0.089	29.885	0.001	0.001	0.000	0.000	0.000
441	A	2197	HOH	0	0.018	0.012	34.092	-0.002	-0.002	0.000	0.000	0.000
442	A	2202	HOH	0	-0.044	-0.032	37.281	0.001	0.001	0.000	0.000	0.000
443	A	2203	HOH	0	0.018	0.008	23.697	0.000	0.000	0.000	0.000	0.000
444	A	2205	HOH	0	-0.036	-0.049	6.509	-0.020	-0.020	0.000	0.000	0.000
445	A	2207	HOH	0	-0.015	-0.023	20.253	0.001	0.001	0.000	0.000	0.000
446	A	2208	HOH	0	-0.019	-0.033	28.927	0.003	0.003	0.000	0.000	0.000
447	A	2209	HOH	0	-0.031	-0.029	28.415	0.002	0.002	0.000	0.000	0.000
448	A	2210	HOH	0	0.037	0.027	29.777	-0.002	-0.002	0.000	0.000	0.000
449	A	2211	HOH	0	0.005	0.011	25.006	0.000	0.000	0.000	0.000	0.000
450	A	2212	HOH	0	0.001	-0.018	29.637	-0.004	-0.004	0.000	0.000	0.000
451	A	2213	HOH	0	-0.028	-0.010	30.701	0.000	0.000	0.000	0.000	0.000
452	A	2214	HOH	0	-0.007	-0.010	31.398	0.002	0.002	0.000	0.000	0.000
453	A	2217	HOH	0	-0.026	-0.034	23.379	0.005	0.005	0.000	0.000	0.000
454	A	2218	HOH	0	-0.029	-0.032	14.862	-0.028	-0.028	0.000	0.000	0.000
455	A	2219	HOH	0	0.026	0.023	16.757	0.002	0.002	0.000	0.000	0.000
456	A	2220	HOH	0	-0.016	-0.016	16.424	-0.015	-0.015	0.000	0.000	0.000
457	A	2221	HOH	0	-0.041	-0.026	23.447	0.004	0.004	0.000	0.000	0.000
458	A	2222	HOH	0	-0.042	-0.028	17.296	0.005	0.005	0.000	0.000	0.000
459	A	2223	HOH	0	-0.031	-0.026	11.115	-0.014	-0.014	0.000	0.000	0.000
460	A	2226	HOH	0	-0.006	-0.009	14.507	-0.023	-0.023	0.000	0.000	0.000
461	A	2227	HOH	0	-0.080	-0.057	15.426	0.003	0.003	0.000	0.000	0.000
462	A	2228	HOH	0	-0.035	-0.029	16.842	0.010	0.010	0.000	0.000	0.000
463	A	2229	HOH	0	0.000	0.007	16.131	0.000	0.000	0.000	0.000	0.000
464	A	2230	HOH	0	-0.045	-0.039	21.415	-0.003	-0.003	0.000	0.000	0.000
465	A	2232	HOH	0	-0.048	-0.037	19.016	0.003	0.003	0.000	0.000	0.000
466	A	2233	HOH	0	-0.018	-0.033	27.318	0.001	0.001	0.000	0.000	0.000
467	A	2234	HOH	0	0.002	0.011	28.264	0.002	0.002	0.000	0.000	0.000
468	A	2235	HOH	0	-0.076	-0.051	29.778	0.004	0.004	0.000	0.000	0.000
469	A	2236	HOH	0	-0.001	-0.004	30.587	0.001	0.001	0.000	0.000	0.000
470	A	2239	HOH	0	-0.032	-0.033	36.994	0.000	0.000	0.000	0.000	0.000
471	A	2240	HOH	0	-0.035	-0.050	36.310	0.001	0.001	0.000	0.000	0.000
472	A	2241	HOH	0	0.017	0.018	36.140	0.001	0.001	0.000	0.000	0.000
473	A	2242	HOH	0	-0.032	-0.016	34.829	0.000	0.000	0.000	0.000	0.000
474	A	2243	HOH	0	-0.028	-0.035	33.046	0.000	0.000	0.000	0.000	0.000
475	A	2245	HOH	0	-0.030	-0.024	37.800	0.000	0.000	0.000	0.000	0.000
476	A	2246	HOH	0	0.000	-0.013	31.292	0.003	0.003	0.000	0.000	0.000
477	A	2248	HOH	0	-0.069	-0.047	31.948	0.000	0.000	0.000	0.000	0.000
478	A	2249	HOH	0	0.020	0.007	30.937	0.001	0.001	0.000	0.000	0.000
479	A	2250	HOH	0	0.033	0.028	32.874	-0.002	-0.002	0.000	0.000	0.000
480	A	2251	HOH	0	-0.029	-0.026	30.388	0.001	0.001	0.000	0.000	0.000
481	A	2252	HOH	0	0.020	0.013	22.059	0.003	0.003	0.000	0.000	0.000
482	A	2253	HOH	0	-0.019	-0.020	30.617	-0.001	-0.001	0.000	0.000	0.000
483	A	2254	HOH	0	-0.030	-0.024	29.934	0.001	0.001	0.000	0.000	0.000
484	A	2255	HOH	0	-0.031	-0.023	27.613	-0.001	-0.001	0.000	0.000	0.000
485	A	2256	HOH	0	-0.043	-0.022	21.728	0.002	0.002	0.000	0.000	0.000
486	A	2257	HOH	0	0.038	0.023	27.964	0.002	0.002	0.000	0.000	0.000
487	A	2259	HOH	0	0.004	0.002	27.177	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:ACE)