FMO DATABASE

FMODB ID: XQV5Y

Calculation Name: 1Y9U-A-Xray18

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y9U

Chain ID: A

ChEMBL ID:

UniProt ID: Q7VXW9

Base Structure: X-ray

Registration Date: 2018-06-04

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	547
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5654841.220657
FMO2-HF: Nuclear repulsion	5518481.015202
FMO2-HF: Total energy	-136360.205455
FMO2-MP2: Total energy	-136757.329896

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:5:ACE)

Summations of interaction energy for fragment #1(A:5: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.
-0.096999999999997	1.261	1.84	-1.654	-1.544	-0.006

Interaction energy analysis for fragmet #1(A:5:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.036

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	A	7	GLU	-1	-0.928	-0.952	3.855	0.618	1.221	-0.009	-0.234	-0.361	0.000
4	A	8	VAL	0	-0.016	-0.002	6.806	0.170	0.170	0.000	0.000	0.000	0.000
5	A	9	SER	0	-0.042	-0.040	9.645	0.015	0.015	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.026	-0.011	13.301	0.040	0.040	0.000	0.000	0.000	0.000
7	A	11	TYR	0	-0.039	-0.047	15.901	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	12	THR	0	0.001	-0.007	19.448	0.021	0.021	0.000	0.000	0.000	0.000
9	A	13	THR	0	0.010	-0.005	21.818	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.782	0.848	23.641	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.832	-0.908	23.724	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.049	0.010	20.765	0.008	0.008	0.000	0.000	0.000	0.000
13	A	17	LYS	1	0.852	0.914	21.133	0.041	0.041	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.029	0.005	23.990	0.007	0.007	0.000	0.000	0.000	0.000
15	A	19	ILE	0	0.015	-0.001	19.020	0.010	0.010	0.000	0.000	0.000	0.000
16	A	20	GLN	0	-0.039	-0.008	15.771	0.004	0.004	0.000	0.000	0.000	0.000
17	A	21	PRO	0	0.078	0.038	17.415	0.006	0.006	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.004	0.009	16.782	0.016	0.016	0.000	0.000	0.000	0.000
19	A	23	LEU	0	-0.007	0.001	14.216	0.035	0.035	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.731	-0.836	12.754	0.000	0.000	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.015	-0.002	13.022	0.018	0.018	0.000	0.000	0.000	0.000
22	A	26	PHE	0	0.043	0.020	8.467	0.062	0.062	0.000	0.000	0.000	0.000
23	A	27	ALA	0	0.027	0.030	8.437	0.130	0.130	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.929	0.974	8.213	-0.054	-0.054	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.937	-0.961	9.703	0.378	0.378	0.000	0.000	0.000	0.000
26	A	30	SER	0	-0.064	-0.057	6.429	0.129	0.129	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.013	0.013	4.844	0.625	0.775	-0.001	-0.009	-0.139	0.000
28	A	32	ILE	0	-0.124	-0.033	3.609	-0.691	-0.457	0.014	-0.133	-0.115	0.000
29	A	33	LYS	1	0.949	0.975	4.861	0.855	0.899	-0.001	-0.005	-0.038	0.000
30	A	34	VAL	0	0.023	0.003	7.810	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	35	ASN	0	-0.064	-0.026	10.718	0.021	0.021	0.000	0.000	0.000	0.000
32	A	36	THR	0	0.018	0.005	13.489	0.028	0.028	0.000	0.000	0.000	0.000
33	A	37	VAL	0	-0.013	-0.003	16.712	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	38	PHE	0	-0.009	-0.004	19.461	0.011	0.011	0.000	0.000	0.000	0.000
35	A	39	VAL	0	-0.056	-0.032	22.734	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.936	0.971	25.301	0.071	0.071	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.820	-0.919	28.626	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	42	GLY	0	0.009	0.027	29.436	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.008	-0.010	22.691	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.010	0.006	25.887	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.899	-0.963	27.429	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.878	0.944	21.565	0.113	0.113	0.000	0.000	0.000	0.000
43	A	47	VAL	0	0.023	0.006	21.707	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	48	ARG	1	0.968	0.980	23.979	0.033	0.033	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.054	-0.011	26.639	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.805	-0.872	21.324	-0.145	-0.145	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.006	0.018	23.223	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.836	-0.925	21.934	-0.097	-0.097	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.842	0.906	17.932	0.186	0.186	0.000	0.000	0.000	0.000
50	A	54	SER	0	0.006	0.016	18.623	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	55	PRO	0	0.045	0.020	15.449	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	56	ALA	0	0.006	0.020	14.672	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.689	-0.842	11.435	-0.278	-0.278	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.015	-0.006	13.788	0.038	0.038	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.006	0.009	16.406	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	60	MET	0	0.012	0.011	19.270	0.014	0.014	0.000	0.000	0.000	0.000
57	A	61	THR	0	0.023	0.000	21.891	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	62	VAL	0	-0.003	-0.014	25.654	0.010	0.010	0.000	0.000	0.000	0.000
59	A	63	ASP	-1	-0.766	-0.846	28.862	0.001	0.001	0.000	0.000	0.000	0.000
60	A	64	ILE	0	0.037	0.003	30.154	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.009	0.002	31.325	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	66	ASN	0	-0.004	0.013	29.497	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	67	LEU	0	-0.002	0.008	24.822	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	68	ILE	0	-0.030	-0.014	27.799	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.833	-0.891	30.359	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.003	0.002	24.109	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	71	VAL	0	-0.062	-0.020	25.735	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	72	ASN	0	0.027	0.005	27.489	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	73	GLY	0	-0.028	-0.004	29.649	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	74	GLY	0	-0.007	-0.002	27.265	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.008	0.005	23.516	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.023	0.013	21.430	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	77	GLN	0	0.009	0.003	16.651	0.016	0.016	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.873	0.941	20.752	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	79	ILE	0	-0.048	-0.023	16.616	0.001	0.001	0.000	0.000	0.000	0.000
76	A	80	GLN	0	0.014	0.012	18.770	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	81	SER	0	-0.012	-0.036	17.237	0.017	0.017	0.000	0.000	0.000	0.000
78	A	82	GLN	0	0.094	0.046	19.272	0.004	0.004	0.000	0.000	0.000	0.000
79	A	83	THR	0	-0.007	-0.007	17.417	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	84	LEU	0	0.014	0.000	17.474	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.742	-0.849	20.990	0.082	0.082	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.075	-0.041	23.014	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.008	0.021	21.882	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.019	0.014	23.532	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	89	PRO	0	0.032	0.023	26.253	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.065	0.019	29.473	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	91	ASN	0	-0.013	0.023	30.776	0.001	0.001	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.008	-0.021	29.407	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.869	0.913	25.493	-0.071	-0.071	0.000	0.000	0.000	0.000
90	A	94	GLY	0	0.008	0.025	26.639	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	95	ALA	0	0.018	0.003	26.884	0.007	0.007	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.858	-0.941	25.557	0.029	0.029	0.000	0.000	0.000	0.000
93	A	97	GLY	0	0.085	0.045	22.260	0.000	0.000	0.000	0.000	0.000	0.000
94	A	98	SER	0	-0.075	-0.039	21.918	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	99	TRP	0	0.006	-0.005	23.250	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	100	TYR	0	-0.012	0.033	20.928	0.007	0.007	0.000	0.000	0.000	0.000
97	A	101	ALA	0	0.005	0.007	24.024	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.025	-0.011	20.585	0.010	0.010	0.000	0.000	0.000	0.000
99	A	103	SER	0	-0.023	-0.009	24.415	0.004	0.004	0.000	0.000	0.000	0.000
100	A	104	LEU	0	0.010	0.011	27.588	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	105	ARG	1	0.830	0.889	30.628	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.744	-0.856	33.886	0.028	0.028	0.000	0.000	0.000	0.000
103	A	107	ARG	1	0.816	0.903	37.278	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	108	VAL	0	-0.040	-0.019	40.349	0.001	0.001	0.000	0.000	0.000	0.000
105	A	109	LEU	0	0.003	0.000	43.052	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	110	TYR	0	-0.057	-0.044	41.003	0.001	0.001	0.000	0.000	0.000	0.000
107	A	111	VAL	0	0.019	-0.001	47.058	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.680	-0.815	50.187	0.012	0.012	0.000	0.000	0.000	0.000
109	A	113	LYS	1	0.828	0.906	50.931	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	114	ASP	-1	-0.761	-0.847	51.990	0.015	0.015	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.030	0.007	54.518	0.000	0.000	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.894	0.929	54.854	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.024	-0.011	52.414	0.000	0.000	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.840	-0.902	51.590	0.019	0.019	0.000	0.000	0.000	0.000
115	A	119	SER	0	-0.065	-0.029	49.570	0.001	0.001	0.000	0.000	0.000	0.000
116	A	120	PHE	0	0.033	0.005	49.086	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	121	ARG	1	0.939	0.971	48.879	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	122	TYR	0	0.027	-0.001	42.587	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	123	GLY	0	0.013	0.001	49.104	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	124	ASP	-1	-0.764	-0.874	52.440	0.014	0.014	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.025	-0.010	49.830	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	126	ALA	0	-0.027	-0.007	53.463	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	127	ASP	-1	-0.814	-0.879	56.154	0.009	0.009	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.050	0.009	58.863	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	LYS	1	0.944	0.988	58.877	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	130	TRP	0	-0.048	-0.021	56.069	0.000	0.000	0.000	0.000	0.000	0.000
127	A	131	LYS	1	0.975	0.999	58.532	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	132	GLY	0	0.020	0.029	59.748	0.000	0.000	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.932	0.983	57.445	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	134	VAL	0	0.025	0.020	52.069	0.001	0.001	0.000	0.000	0.000	0.000
131	A	191	CYS	0	-0.061	-0.008	50.554	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	136	ILE	0	-0.049	-0.027	46.959	0.001	0.001	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.813	0.894	40.543	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	138	SER	0	-0.010	-0.024	45.929	0.000	0.000	0.000	0.000	0.000	0.000
135	A	139	GLY	0	0.021	0.000	45.836	0.001	0.001	0.000	0.000	0.000	0.000
136	A	140	GLN	0	0.020	0.017	45.388	0.001	0.001	0.000	0.000	0.000	0.000
137	A	141	HIS	0	-0.026	0.012	38.270	0.000	0.000	0.000	0.000	0.000	0.000
138	A	142	PRO	0	0.084	0.031	37.570	0.002	0.002	0.000	0.000	0.000	0.000
139	A	143	TYR	0	-0.104	-0.057	35.456	0.001	0.001	0.000	0.000	0.000	0.000
140	A	144	ASN	0	0.022	-0.002	39.744	0.004	0.004	0.000	0.000	0.000	0.000
141	A	145	THR	0	0.051	0.019	41.215	0.002	0.002	0.000	0.000	0.000	0.000
142	A	146	ALA	0	-0.001	-0.002	38.198	0.001	0.001	0.000	0.000	0.000	0.000
143	A	147	LEU	0	0.007	0.015	40.183	0.001	0.001	0.000	0.000	0.000	0.000
144	A	148	VAL	0	0.009	-0.001	42.641	0.001	0.001	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.010	0.008	41.210	0.000	0.000	0.000	0.000	0.000	0.000
146	A	150	ALA	0	0.011	0.005	40.787	0.001	0.001	0.000	0.000	0.000	0.000
147	A	151	MET	0	-0.037	-0.011	42.561	0.001	0.001	0.000	0.000	0.000	0.000
148	A	152	ILE	0	-0.022	0.002	45.851	0.000	0.000	0.000	0.000	0.000	0.000
149	A	153	ALA	0	0.002	0.014	42.886	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	HIS	1	0.729	0.846	42.427	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	155	ASP	-1	-0.741	-0.845	46.564	0.015	0.015	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.038	0.050	49.156	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	157	ALA	0	0.044	-0.003	50.787	0.000	0.000	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-0.968	-0.958	51.795	0.006	0.006	0.000	0.000	0.000	0.000
155	A	159	ALA	0	0.033	0.013	52.940	0.000	0.000	0.000	0.000	0.000	0.000
156	A	160	THR	0	0.016	-0.004	48.646	0.000	0.000	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.743	-0.828	51.792	0.003	0.003	0.000	0.000	0.000	0.000
158	A	162	LYS	1	0.960	0.983	54.242	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	163	TRP	0	-0.004	-0.011	48.230	0.000	0.000	0.000	0.000	0.000	0.000
160	A	164	LEU	0	0.018	0.007	49.413	0.000	0.000	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.820	0.888	53.377	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	166	GLY	0	-0.005	0.008	56.896	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	VAL	0	0.036	0.004	51.451	0.000	0.000	0.000	0.000	0.000	0.000
164	A	168	LYS	1	0.818	0.915	54.862	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	169	ALA	0	-0.041	-0.008	55.876	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	ASN	0	0.026	-0.004	56.487	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	171	LEU	0	-0.071	-0.014	52.670	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	ALA	0	-0.002	0.018	55.772	0.000	0.000	0.000	0.000	0.000	0.000
169	A	173	ARG	1	0.790	0.900	49.218	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	174	LYS	1	0.964	0.996	52.234	0.004	0.004	0.000	0.000	0.000	0.000
171	A	175	ALA	0	-0.009	0.011	49.966	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	ALA	0	-0.011	0.004	48.793	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	177	GLY	0	0.046	0.026	47.018	0.001	0.001	0.000	0.000	0.000	0.000
174	A	178	GLY	0	0.005	-0.005	43.325	0.000	0.000	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.671	-0.850	40.788	0.008	0.008	0.000	0.000	0.000	0.000
176	A	180	ARG	1	0.930	0.951	37.080	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	181	ASP	-1	-0.712	-0.833	43.651	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	VAL	0	-0.002	0.014	46.322	0.000	0.000	0.000	0.000	0.000	0.000
179	A	183	ALA	0	0.014	0.007	45.749	0.000	0.000	0.000	0.000	0.000	0.000
180	A	184	ARG	1	0.834	0.935	47.712	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.695	-0.848	49.559	0.002	0.002	0.000	0.000	0.000	0.000
182	A	186	ILE	0	-0.023	0.002	49.373	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	LEU	0	-0.019	-0.008	50.834	0.000	0.000	0.000	0.000	0.000	0.000
184	A	188	GLY	0	-0.029	-0.009	53.098	0.000	0.000	0.000	0.000	0.000	0.000
185	A	189	GLY	0	0.018	0.028	55.625	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	190	ILE	0	-0.072	-0.013	55.071	0.000	0.000	0.000	0.000	0.000	0.000
187	A	192	ASP	-1	-0.785	-0.898	55.033	0.009	0.009	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.039	-0.023	51.364	0.001	0.001	0.000	0.000	0.000	0.000
189	A	194	GLY	0	0.060	0.017	49.327	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.047	0.001	45.335	0.001	0.001	0.000	0.000	0.000	0.000
191	A	196	ALA	0	0.009	-0.004	42.705	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	197	ASN	0	0.022	0.020	36.796	0.002	0.002	0.000	0.000	0.000	0.000
193	A	198	ALA	0	0.026	0.033	37.438	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	199	TYR	0	0.062	0.032	33.715	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.104	-0.053	35.734	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	201	VAL	0	0.036	0.023	38.188	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	202	GLY	0	0.033	0.026	36.127	0.000	0.000	0.000	0.000	0.000	0.000
198	A	203	HIS	0	-0.059	-0.038	32.442	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	204	MET	0	-0.057	-0.022	37.032	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	205	LYS	1	0.836	0.912	40.515	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	206	ASN	0	-0.021	0.012	36.038	0.001	0.001	0.000	0.000	0.000	0.000
202	A	207	ALA	0	-0.024	0.023	38.424	0.000	0.000	0.000	0.000	0.000	0.000
203	A	208	GLU	-1	-0.838	-0.891	40.060	0.009	0.009	0.000	0.000	0.000	0.000
204	A	209	PRO	0	0.013	0.002	42.046	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.044	0.022	45.685	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	211	THR	0	-0.018	-0.008	42.161	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	212	ASP	-1	-0.797	-0.890	45.560	0.003	0.003	0.000	0.000	0.000	0.000
208	A	213	ALA	0	-0.051	-0.022	41.706	0.001	0.001	0.000	0.000	0.000	0.000
209	A	214	ARG	1	0.890	0.945	42.570	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	215	LYS	1	0.968	0.992	44.649	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	216	TRP	0	0.029	0.001	45.078	0.000	0.000	0.000	0.000	0.000	0.000
212	A	217	GLY	0	0.024	0.007	44.228	0.001	0.001	0.000	0.000	0.000	0.000
213	A	218	ASP	-1	-0.781	-0.857	45.099	0.016	0.016	0.000	0.000	0.000	0.000
214	A	219	ALA	0	0.016	0.031	47.827	0.001	0.001	0.000	0.000	0.000	0.000
215	A	220	ILE	0	-0.033	0.000	44.507	0.000	0.000	0.000	0.000	0.000	0.000
216	A	221	LYS	1	0.838	0.936	46.436	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	222	VAL	0	0.003	-0.007	41.874	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	223	VAL	0	-0.008	0.019	45.083	0.001	0.001	0.000	0.000	0.000	0.000
219	A	224	ARG	1	0.819	0.876	37.478	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	225	PRO	0	-0.040	0.000	44.091	0.001	0.001	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.038	0.004	44.185	0.001	0.001	0.000	0.000	0.000	0.000
222	A	227	PHE	0	0.021	0.001	42.524	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	228	ALA	0	0.004	0.042	46.863	0.001	0.001	0.000	0.000	0.000	0.000
224	A	229	THR	0	-0.024	-0.006	47.836	0.000	0.000	0.000	0.000	0.000	0.000
225	A	230	ALA	0	0.012	0.014	46.016	0.000	0.000	0.000	0.000	0.000	0.000
226	A	231	LYS	1	0.935	0.964	48.082	-0.020	-0.020	0.000	0.000	0.000	0.000
227	A	232	ASP	-1	-0.828	-0.917	43.222	0.035	0.035	0.000	0.000	0.000	0.000
228	A	233	GLY	0	-0.016	0.017	44.443	0.001	0.001	0.000	0.000	0.000	0.000
229	A	234	GLY	0	0.014	-0.001	41.574	0.001	0.001	0.000	0.000	0.000	0.000
230	A	235	THR	0	-0.057	-0.049	39.927	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	236	HIS	0	-0.017	-0.002	38.495	0.002	0.002	0.000	0.000	0.000	0.000
232	A	237	VAL	0	-0.018	-0.012	34.263	0.000	0.000	0.000	0.000	0.000	0.000
233	A	238	ASN	0	0.023	0.022	33.330	0.000	0.000	0.000	0.000	0.000	0.000
234	A	239	ILE	0	-0.003	-0.016	28.096	0.003	0.003	0.000	0.000	0.000	0.000
235	A	240	SER	0	-0.020	0.002	26.090	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	241	GLY	0	0.061	0.003	24.252	0.008	0.008	0.000	0.000	0.000	0.000
237	A	242	ALA	0	-0.019	-0.008	19.689	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	243	ALA	0	0.028	0.016	20.476	0.009	0.009	0.000	0.000	0.000	0.000
239	A	244	VAL	0	-0.024	-0.003	15.336	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	245	ALA	0	0.035	0.010	17.121	0.001	0.001	0.000	0.000	0.000	0.000
241	A	246	ALA	0	-0.017	-0.009	17.863	0.000	0.000	0.000	0.000	0.000	0.000
242	A	247	HIS	0	0.048	0.055	18.374	0.003	0.003	0.000	0.000	0.000	0.000
243	A	248	ALA	0	-0.018	0.019	13.486	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	249	PRO	0	0.050	0.048	12.192	0.020	0.020	0.000	0.000	0.000	0.000
245	A	250	ASN	0	-0.010	0.039	7.731	-0.271	-0.271	0.000	0.000	0.000	0.000
246	A	251	LYS	1	0.871	0.943	9.484	0.072	0.072	0.000	0.000	0.000	0.000
247	A	252	ALA	0	0.028	0.006	7.481	0.054	0.054	0.000	0.000	0.000	0.000
248	A	253	ASN	0	0.068	0.017	4.120	0.812	0.910	-0.001	-0.013	-0.084	0.000
249	A	254	ALA	0	0.008	0.008	7.830	0.020	0.020	0.000	0.000	0.000	0.000
250	A	255	VAL	0	-0.012	0.001	11.541	0.010	0.010	0.000	0.000	0.000	0.000
251	A	256	LYS	1	0.950	0.991	5.725	-1.627	-1.627	0.000	0.000	0.000	0.000
252	A	257	LEU	0	0.028	0.026	10.865	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	258	LEU	0	0.011	-0.004	12.320	-0.020	-0.020	0.000	0.000	0.000	0.000
254	A	259	GLU	-1	-0.714	-0.816	13.968	0.305	0.305	0.000	0.000	0.000	0.000
255	A	260	TYR	0	-0.007	0.002	12.998	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	261	LEU	0	-0.011	0.003	15.046	-0.025	-0.025	0.000	0.000	0.000	0.000
257	A	262	VAL	0	0.011	0.017	17.802	-0.022	-0.022	0.000	0.000	0.000	0.000
258	A	263	SER	0	0.020	0.011	17.343	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	264	GLU	-1	-0.721	-0.827	19.458	0.102	0.102	0.000	0.000	0.000	0.000
260	A	265	PRO	0	0.028	0.022	18.644	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	266	ALA	0	0.046	0.028	17.507	-0.018	-0.018	0.000	0.000	0.000	0.000
262	A	267	GLN	0	-0.019	-0.024	19.517	-0.027	-0.027	0.000	0.000	0.000	0.000
263	A	268	THR	0	0.005	-0.004	22.815	-0.015	-0.015	0.000	0.000	0.000	0.000
264	A	269	LEU	0	0.010	0.011	19.890	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	270	TYR	0	0.013	-0.009	20.896	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.007	0.015	23.395	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	272	GLN	0	0.009	-0.008	26.890	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	273	ALA	0	-0.034	0.007	25.148	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	274	ASN	0	-0.030	-0.007	27.276	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	275	TYR	0	-0.040	-0.028	29.977	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	276	GLU	-1	-0.753	-0.815	28.523	0.025	0.025	0.000	0.000	0.000	0.000
272	A	277	TYR	0	0.031	0.017	30.919	0.002	0.002	0.000	0.000	0.000	0.000
273	A	278	PRO	0	0.031	0.021	26.753	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	279	VAL	0	-0.020	-0.004	24.975	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	280	ARG	1	0.859	0.933	21.671	-0.148	-0.148	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.025	0.020	26.601	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	282	GLY	0	0.030	0.015	28.116	0.008	0.008	0.000	0.000	0.000	0.000
278	A	283	VAL	0	-0.014	0.016	25.626	0.006	0.006	0.000	0.000	0.000	0.000
279	A	284	LYS	1	0.957	0.985	28.274	-0.068	-0.068	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.004	0.005	29.365	0.000	0.000	0.000	0.000	0.000	0.000
281	A	286	ASP	-1	-0.635	-0.829	31.881	0.034	0.034	0.000	0.000	0.000	0.000
282	A	287	ALA	0	-0.022	-0.004	33.146	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	288	VAL	0	0.029	0.029	36.645	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	289	VAL	0	0.033	0.041	33.775	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	290	ALA	0	-0.004	0.005	36.142	0.000	0.000	0.000	0.000	0.000	0.000
286	A	291	SER	0	-0.046	-0.028	37.598	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	292	PHE	0	-0.027	-0.013	37.967	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	293	GLY	0	0.034	0.032	41.015	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	294	PRO	0	0.022	0.016	39.805	0.001	0.001	0.000	0.000	0.000	0.000
290	A	295	LEU	0	-0.001	0.001	35.075	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	296	LYS	1	0.873	0.971	38.402	-0.035	-0.035	0.000	0.000	0.000	0.000
292	A	297	VAL	0	0.011	-0.003	34.582	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	298	ASP	-1	-0.728	-0.824	37.884	0.026	0.026	0.000	0.000	0.000	0.000
294	A	299	THR	0	0.032	-0.004	37.541	0.001	0.001	0.000	0.000	0.000	0.000
295	A	300	LEU	0	-0.022	0.008	37.761	0.001	0.001	0.000	0.000	0.000	0.000
296	A	301	PRO	0	0.023	0.010	35.026	0.002	0.002	0.000	0.000	0.000	0.000
297	A	302	VAL	0	0.045	0.027	31.675	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	303	ALA	0	0.009	0.002	32.920	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	304	GLU	-1	-0.828	-0.919	34.520	0.014	0.014	0.000	0.000	0.000	0.000
300	A	305	ILE	0	-0.040	-0.009	36.141	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	306	ALA	0	-0.002	0.004	34.803	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	307	LYS	1	0.954	0.998	36.957	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	308	TYR	0	-0.010	0.001	39.472	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	309	ARG	1	0.761	0.861	35.865	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	310	LYS	1	0.979	0.991	41.391	0.005	0.005	0.000	0.000	0.000	0.000
306	A	311	GLN	0	0.024	0.003	43.640	0.000	0.000	0.000	0.000	0.000	0.000
307	A	312	ALA	0	0.017	0.000	44.018	0.000	0.000	0.000	0.000	0.000	0.000
308	A	313	SER	0	-0.031	-0.031	44.246	0.000	0.000	0.000	0.000	0.000	0.000
309	A	314	GLU	-1	-0.807	-0.873	46.201	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	315	LEU	0	-0.012	0.001	49.114	0.000	0.000	0.000	0.000	0.000	0.000
311	A	316	VAL	0	-0.044	-0.022	47.327	0.000	0.000	0.000	0.000	0.000	0.000
312	A	317	ASP	-1	-0.876	-0.940	50.392	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	318	LYS	1	0.840	0.942	52.076	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.027	-0.019	53.396	0.000	0.000	0.000	0.000	0.000	0.000
315	A	320	GLY	0	0.056	0.030	55.009	0.000	0.000	0.000	0.000	0.000	0.000
316	A	321	PHE	0	-0.046	-0.019	50.064	0.000	0.000	0.000	0.000	0.000	0.000
317	A	322	ASP	-1	-0.697	-0.813	49.616	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	323	ASN	-1	-0.856	-0.892	53.028	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	325	HOH	0	0.009	0.000	33.416	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	326	HOH	0	-0.024	-0.021	44.296	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	327	HOH	0	-0.032	-0.042	39.021	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	328	HOH	0	-0.007	-0.008	36.002	0.001	0.001	0.000	0.000	0.000	0.000
323	A	329	HOH	0	-0.015	-0.013	17.586	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	330	HOH	0	0.000	-0.013	37.811	0.001	0.001	0.000	0.000	0.000	0.000
325	A	331	HOH	0	-0.027	-0.023	50.505	0.000	0.000	0.000	0.000	0.000	0.000
326	A	332	HOH	0	-0.027	-0.018	47.558	0.000	0.000	0.000	0.000	0.000	0.000
327	A	333	HOH	0	-0.026	-0.017	46.853	0.000	0.000	0.000	0.000	0.000	0.000
328	A	334	HOH	0	-0.055	-0.038	49.973	0.000	0.000	0.000	0.000	0.000	0.000
329	A	335	HOH	0	-0.022	-0.026	25.948	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	336	HOH	0	-0.033	-0.032	38.049	0.001	0.001	0.000	0.000	0.000	0.000
331	A	337	HOH	0	-0.006	-0.010	36.640	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	338	HOH	0	0.003	-0.006	47.422	0.000	0.000	0.000	0.000	0.000	0.000
333	A	339	HOH	0	0.012	0.005	34.659	0.001	0.001	0.000	0.000	0.000	0.000
334	A	340	HOH	0	-0.006	-0.010	24.285	0.005	0.005	0.000	0.000	0.000	0.000
335	A	341	HOH	0	0.021	0.005	41.802	0.001	0.001	0.000	0.000	0.000	0.000
336	A	342	HOH	0	-0.048	-0.049	59.628	0.000	0.000	0.000	0.000	0.000	0.000
337	A	343	HOH	0	-0.052	-0.043	52.943	0.000	0.000	0.000	0.000	0.000	0.000
338	A	344	HOH	0	-0.009	-0.013	15.800	0.001	0.001	0.000	0.000	0.000	0.000
339	A	345	HOH	0	0.014	0.004	46.982	0.000	0.000	0.000	0.000	0.000	0.000
340	A	346	HOH	0	-0.009	-0.012	57.930	0.000	0.000	0.000	0.000	0.000	0.000
341	A	347	HOH	0	0.011	-0.002	51.771	0.000	0.000	0.000	0.000	0.000	0.000
342	A	348	HOH	0	-0.037	-0.009	26.260	0.005	0.005	0.000	0.000	0.000	0.000
343	A	349	HOH	0	-0.012	-0.008	36.436	0.000	0.000	0.000	0.000	0.000	0.000
344	A	350	HOH	0	-0.018	-0.023	44.744	0.000	0.000	0.000	0.000	0.000	0.000
345	A	351	HOH	0	0.004	-0.003	34.790	0.001	0.001	0.000	0.000	0.000	0.000
346	A	352	HOH	0	-0.040	-0.034	40.118	0.000	0.000	0.000	0.000	0.000	0.000
347	A	353	HOH	0	0.019	0.022	46.031	0.000	0.000	0.000	0.000	0.000	0.000
348	A	354	HOH	0	-0.081	-0.069	56.470	0.000	0.000	0.000	0.000	0.000	0.000
349	A	355	HOH	0	0.002	-0.007	55.886	0.000	0.000	0.000	0.000	0.000	0.000
350	A	356	HOH	0	-0.016	-0.015	34.577	0.000	0.000	0.000	0.000	0.000	0.000
351	A	357	HOH	0	-0.028	-0.032	29.454	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	358	HOH	0	-0.009	-0.010	27.486	0.000	0.000	0.000	0.000	0.000	0.000
353	A	359	HOH	0	0.012	0.008	38.601	0.000	0.000	0.000	0.000	0.000	0.000
354	A	360	HOH	0	0.011	0.005	34.403	0.000	0.000	0.000	0.000	0.000	0.000
355	A	363	HOH	0	-0.006	-0.001	32.163	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	364	HOH	0	-0.036	-0.043	35.441	0.001	0.001	0.000	0.000	0.000	0.000
357	A	366	HOH	0	0.030	0.024	38.806	0.000	0.000	0.000	0.000	0.000	0.000
358	A	367	HOH	0	-0.037	-0.027	59.238	0.000	0.000	0.000	0.000	0.000	0.000
359	A	368	HOH	0	-0.020	-0.016	49.682	0.000	0.000	0.000	0.000	0.000	0.000
360	A	369	HOH	0	0.008	-0.005	53.407	0.000	0.000	0.000	0.000	0.000	0.000
361	A	370	HOH	0	-0.044	-0.024	50.506	0.000	0.000	0.000	0.000	0.000	0.000
362	A	371	HOH	0	-0.060	-0.046	12.314	0.022	0.022	0.000	0.000	0.000	0.000
363	A	372	HOH	0	-0.032	-0.031	35.824	0.000	0.000	0.000	0.000	0.000	0.000
364	A	373	HOH	0	-0.023	-0.027	57.269	0.000	0.000	0.000	0.000	0.000	0.000
365	A	374	HOH	0	0.002	-0.002	35.558	0.002	0.002	0.000	0.000	0.000	0.000
366	A	375	HOH	0	-0.018	-0.022	54.337	0.000	0.000	0.000	0.000	0.000	0.000
367	A	376	HOH	0	-0.008	-0.006	20.257	0.000	0.000	0.000	0.000	0.000	0.000
368	A	377	HOH	0	-0.032	-0.023	30.196	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	378	HOH	0	-0.057	-0.043	10.172	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	379	HOH	0	-0.015	-0.002	39.979	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	380	HOH	0	-0.027	-0.025	25.316	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	382	HOH	0	0.004	-0.011	44.275	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	383	HOH	0	-0.012	-0.006	55.527	0.000	0.000	0.000	0.000	0.000	0.000
374	A	384	HOH	0	-0.015	-0.008	47.620	0.000	0.000	0.000	0.000	0.000	0.000
375	A	385	HOH	0	-0.033	-0.030	52.314	0.000	0.000	0.000	0.000	0.000	0.000
376	A	386	HOH	0	0.011	0.000	43.836	0.000	0.000	0.000	0.000	0.000	0.000
377	A	387	HOH	0	-0.036	-0.042	54.466	0.000	0.000	0.000	0.000	0.000	0.000
378	A	388	HOH	0	0.006	0.002	44.427	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	389	HOH	0	0.004	0.020	36.675	0.001	0.001	0.000	0.000	0.000	0.000
380	A	390	HOH	0	0.033	0.019	54.273	0.000	0.000	0.000	0.000	0.000	0.000
381	A	391	HOH	0	-0.036	-0.029	35.396	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	392	HOH	0	-0.020	-0.037	49.174	0.000	0.000	0.000	0.000	0.000	0.000
383	A	393	HOH	0	0.025	0.024	47.725	0.000	0.000	0.000	0.000	0.000	0.000
384	A	394	HOH	0	-0.004	-0.011	33.340	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	395	HOH	0	0.006	0.026	36.370	0.001	0.001	0.000	0.000	0.000	0.000
386	A	396	HOH	0	0.023	0.001	49.881	0.000	0.000	0.000	0.000	0.000	0.000
387	A	397	HOH	0	0.013	0.000	43.391	0.000	0.000	0.000	0.000	0.000	0.000
388	A	398	HOH	0	-0.042	-0.027	60.876	0.000	0.000	0.000	0.000	0.000	0.000
389	A	399	HOH	0	-0.007	-0.012	36.257	0.001	0.001	0.000	0.000	0.000	0.000
390	A	400	HOH	0	-0.047	-0.049	17.125	0.010	0.010	0.000	0.000	0.000	0.000
391	A	401	HOH	0	0.039	0.026	37.330	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	402	HOH	0	-0.045	-0.029	27.683	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	404	HOH	0	0.031	0.015	33.107	0.001	0.001	0.000	0.000	0.000	0.000
394	A	406	HOH	0	-0.036	-0.023	52.673	0.000	0.000	0.000	0.000	0.000	0.000
395	A	407	HOH	0	-0.037	-0.027	55.015	0.000	0.000	0.000	0.000	0.000	0.000
396	A	408	HOH	0	-0.036	-0.025	30.856	0.000	0.000	0.000	0.000	0.000	0.000
397	A	409	HOH	0	-0.035	-0.029	38.918	0.000	0.000	0.000	0.000	0.000	0.000
398	A	410	HOH	0	-0.068	-0.050	62.139	0.000	0.000	0.000	0.000	0.000	0.000
399	A	411	HOH	0	-0.007	-0.004	13.238	0.023	0.023	0.000	0.000	0.000	0.000
400	A	412	HOH	0	-0.051	-0.030	18.923	0.002	0.002	0.000	0.000	0.000	0.000
401	A	413	HOH	0	0.001	0.007	42.740	0.000	0.000	0.000	0.000	0.000	0.000
402	A	415	HOH	0	-0.038	-0.027	50.882	0.000	0.000	0.000	0.000	0.000	0.000
403	A	416	HOH	0	-0.040	-0.027	27.657	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	417	HOH	0	-0.008	-0.015	16.917	-0.007	-0.007	0.000	0.000	0.000	0.000
405	A	418	HOH	0	0.032	0.029	39.500	0.000	0.000	0.000	0.000	0.000	0.000
406	A	419	HOH	0	-0.054	-0.035	37.671	0.000	0.000	0.000	0.000	0.000	0.000
407	A	421	HOH	0	-0.052	-0.035	43.647	0.000	0.000	0.000	0.000	0.000	0.000
408	A	422	HOH	0	-0.035	-0.034	26.672	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	423	HOH	0	-0.042	-0.038	51.937	0.000	0.000	0.000	0.000	0.000	0.000
410	A	424	HOH	0	-0.023	-0.018	57.609	0.000	0.000	0.000	0.000	0.000	0.000
411	A	425	HOH	0	0.003	0.014	40.350	0.001	0.001	0.000	0.000	0.000	0.000
412	A	426	HOH	0	-0.034	-0.025	31.578	0.000	0.000	0.000	0.000	0.000	0.000
413	A	427	HOH	0	0.053	0.052	28.883	0.001	0.001	0.000	0.000	0.000	0.000
414	A	429	HOH	0	-0.023	-0.017	21.425	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	430	HOH	0	-0.023	-0.030	31.388	0.001	0.001	0.000	0.000	0.000	0.000
416	A	431	HOH	0	0.031	0.021	57.194	0.000	0.000	0.000	0.000	0.000	0.000
417	A	434	HOH	0	-0.033	-0.025	57.112	0.000	0.000	0.000	0.000	0.000	0.000
418	A	435	HOH	0	-0.007	-0.010	43.050	0.000	0.000	0.000	0.000	0.000	0.000
419	A	436	HOH	0	-0.024	0.009	16.775	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	437	HOH	0	-0.061	-0.047	22.228	0.004	0.004	0.000	0.000	0.000	0.000
421	A	439	HOH	0	-0.019	-0.025	49.665	0.000	0.000	0.000	0.000	0.000	0.000
422	A	440	HOH	0	-0.017	-0.012	49.826	0.000	0.000	0.000	0.000	0.000	0.000
423	A	441	HOH	0	-0.017	-0.020	45.638	0.000	0.000	0.000	0.000	0.000	0.000
424	A	443	HOH	0	0.025	0.006	53.115	0.000	0.000	0.000	0.000	0.000	0.000
425	A	444	HOH	0	-0.006	-0.005	23.670	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	445	HOH	0	0.037	0.021	47.744	0.001	0.001	0.000	0.000	0.000	0.000
427	A	446	HOH	0	-0.028	-0.014	21.529	-0.005	-0.005	0.000	0.000	0.000	0.000
428	A	447	HOH	0	-0.017	-0.009	11.588	0.028	0.028	0.000	0.000	0.000	0.000
429	A	449	HOH	0	-0.024	-0.023	38.932	0.001	0.001	0.000	0.000	0.000	0.000
430	A	451	HOH	0	-0.056	-0.035	59.381	0.000	0.000	0.000	0.000	0.000	0.000
431	A	452	HOH	0	-0.046	-0.033	53.998	0.000	0.000	0.000	0.000	0.000	0.000
432	A	453	HOH	0	-0.038	-0.026	25.049	0.001	0.001	0.000	0.000	0.000	0.000
433	A	454	HOH	0	-0.006	-0.001	36.545	0.000	0.000	0.000	0.000	0.000	0.000
434	A	455	HOH	0	0.029	0.017	54.236	0.000	0.000	0.000	0.000	0.000	0.000
435	A	457	HOH	0	-0.045	-0.042	49.712	0.000	0.000	0.000	0.000	0.000	0.000
436	A	458	HOH	0	-0.042	-0.032	53.120	0.000	0.000	0.000	0.000	0.000	0.000
437	A	459	HOH	0	0.000	-0.007	34.432	0.000	0.000	0.000	0.000	0.000	0.000
438	A	460	HOH	0	-0.001	-0.008	14.899	0.015	0.015	0.000	0.000	0.000	0.000
439	A	461	HOH	0	-0.029	-0.023	36.643	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	462	HOH	0	-0.034	-0.022	48.464	0.000	0.000	0.000	0.000	0.000	0.000
441	A	463	HOH	0	-0.059	-0.046	58.169	0.000	0.000	0.000	0.000	0.000	0.000
442	A	464	HOH	0	-0.002	0.015	11.700	-0.019	-0.019	0.000	0.000	0.000	0.000
443	A	466	HOH	0	-0.010	-0.011	60.206	0.000	0.000	0.000	0.000	0.000	0.000
444	A	467	HOH	0	0.006	-0.001	34.698	0.001	0.001	0.000	0.000	0.000	0.000
445	A	469	HOH	0	0.059	0.036	36.932	0.001	0.001	0.000	0.000	0.000	0.000
446	A	470	HOH	0	-0.024	-0.037	32.301	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	471	HOH	0	0.022	0.017	53.271	0.000	0.000	0.000	0.000	0.000	0.000
448	A	472	HOH	0	0.024	0.015	38.868	0.001	0.001	0.000	0.000	0.000	0.000
449	A	473	HOH	0	0.008	0.005	58.639	0.000	0.000	0.000	0.000	0.000	0.000
450	A	474	HOH	0	0.031	0.025	50.415	0.000	0.000	0.000	0.000	0.000	0.000
451	A	475	HOH	0	0.003	-0.001	47.193	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	477	HOH	0	-0.024	-0.026	44.844	0.000	0.000	0.000	0.000	0.000	0.000
453	A	486	HOH	0	0.014	0.012	36.171	0.000	0.000	0.000	0.000	0.000	0.000
454	A	490	HOH	0	-0.018	-0.008	42.490	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	494	HOH	0	-0.012	-0.009	27.880	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	498	HOH	0	-0.042	-0.028	54.305	0.000	0.000	0.000	0.000	0.000	0.000
457	A	502	HOH	0	-0.035	-0.021	61.594	0.000	0.000	0.000	0.000	0.000	0.000
458	A	503	HOH	0	-0.008	-0.026	40.233	0.000	0.000	0.000	0.000	0.000	0.000
459	A	505	HOH	0	-0.008	-0.009	13.930	0.014	0.014	0.000	0.000	0.000	0.000
460	A	506	HOH	0	0.041	0.025	22.778	0.003	0.003	0.000	0.000	0.000	0.000
461	A	508	HOH	0	0.025	0.020	59.912	0.000	0.000	0.000	0.000	0.000	0.000
462	A	510	HOH	0	0.000	-0.007	33.870	0.002	0.002	0.000	0.000	0.000	0.000
463	A	511	HOH	0	0.015	0.005	33.338	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	513	HOH	0	-0.006	-0.005	41.754	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	514	HOH	0	0.012	0.014	30.938	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	515	HOH	0	0.040	0.024	18.357	-0.005	-0.005	0.000	0.000	0.000	0.000
467	A	516	HOH	0	0.027	0.019	30.948	0.001	0.001	0.000	0.000	0.000	0.000
468	A	517	HOH	0	0.009	0.013	53.070	0.000	0.000	0.000	0.000	0.000	0.000
469	A	519	HOH	0	0.059	0.038	45.206	0.000	0.000	0.000	0.000	0.000	0.000
470	A	521	HOH	0	0.015	0.010	44.563	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	523	HOH	0	0.012	0.005	42.117	0.001	0.001	0.000	0.000	0.000	0.000
472	A	525	HOH	0	-0.002	0.001	50.969	0.000	0.000	0.000	0.000	0.000	0.000
473	A	527	HOH	0	-0.035	-0.025	12.811	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	530	HOH	0	-0.001	0.003	53.779	0.000	0.000	0.000	0.000	0.000	0.000
475	A	531	HOH	0	0.020	0.021	18.830	-0.009	-0.009	0.000	0.000	0.000	0.000
476	A	533	HOH	0	0.039	0.033	45.413	0.000	0.000	0.000	0.000	0.000	0.000
477	A	534	HOH	0	0.004	-0.002	42.702	0.000	0.000	0.000	0.000	0.000	0.000
478	A	535	HOH	0	-0.023	-0.036	19.404	-0.007	-0.007	0.000	0.000	0.000	0.000
479	A	537	HOH	0	0.017	0.005	16.588	0.000	0.000	0.000	0.000	0.000	0.000
480	A	538	HOH	0	-0.028	-0.023	20.510	0.005	0.005	0.000	0.000	0.000	0.000
481	A	539	HOH	0	0.017	0.015	27.734	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	540	HOH	0	-0.027	-0.026	29.344	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	541	HOH	0	-0.037	-0.044	49.769	0.000	0.000	0.000	0.000	0.000	0.000
484	A	543	HOH	0	-0.039	-0.033	53.061	0.000	0.000	0.000	0.000	0.000	0.000
485	A	544	HOH	0	-0.056	-0.037	59.188	0.000	0.000	0.000	0.000	0.000	0.000
486	A	545	HOH	0	-0.011	-0.009	18.186	0.000	0.000	0.000	0.000	0.000	0.000
487	A	546	HOH	0	0.021	0.015	28.141	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	548	HOH	0	-0.033	-0.039	14.810	-0.012	-0.012	0.000	0.000	0.000	0.000
489	A	549	HOH	0	-0.040	-0.043	48.172	0.000	0.000	0.000	0.000	0.000	0.000
490	A	550	HOH	0	-0.039	-0.023	16.429	-0.014	-0.014	0.000	0.000	0.000	0.000
491	A	552	HOH	0	-0.004	-0.003	49.747	0.000	0.000	0.000	0.000	0.000	0.000
492	A	553	HOH	0	-0.006	-0.001	11.849	0.038	0.038	0.000	0.000	0.000	0.000
493	A	555	HOH	0	-0.070	-0.054	54.450	0.000	0.000	0.000	0.000	0.000	0.000
494	A	557	HOH	0	-0.008	-0.013	30.252	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	558	HOH	0	-0.032	-0.023	37.463	0.000	0.000	0.000	0.000	0.000	0.000
496	A	559	HOH	0	-0.022	-0.015	2.202	-1.145	-0.916	1.838	-1.260	-0.807	-0.006
497	A	560	HOH	0	-0.039	-0.038	23.383	0.002	0.002	0.000	0.000	0.000	0.000
498	A	562	HOH	0	-0.047	-0.037	36.978	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	564	HOH	0	-0.039	-0.025	39.284	0.001	0.001	0.000	0.000	0.000	0.000
500	A	565	HOH	0	-0.072	-0.049	27.011	0.001	0.001	0.000	0.000	0.000	0.000
501	A	567	HOH	0	0.012	-0.004	19.453	0.005	0.005	0.000	0.000	0.000	0.000
502	A	568	HOH	0	0.017	0.010	18.424	0.008	0.008	0.000	0.000	0.000	0.000
503	A	571	HOH	0	-0.010	-0.016	53.612	0.000	0.000	0.000	0.000	0.000	0.000
504	A	574	HOH	0	-0.056	-0.039	17.125	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	575	HOH	0	-0.031	-0.026	18.823	0.001	0.001	0.000	0.000	0.000	0.000
506	A	576	HOH	0	-0.037	-0.023	13.092	0.004	0.004	0.000	0.000	0.000	0.000
507	A	578	HOH	0	-0.019	-0.017	49.162	0.001	0.001	0.000	0.000	0.000	0.000
508	A	579	HOH	0	0.003	-0.006	53.814	0.000	0.000	0.000	0.000	0.000	0.000
509	A	580	HOH	0	-0.053	-0.038	25.422	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	581	HOH	0	-0.017	-0.014	29.897	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	582	HOH	0	-0.005	-0.003	33.890	0.001	0.001	0.000	0.000	0.000	0.000
512	A	586	HOH	0	0.004	-0.001	54.848	0.000	0.000	0.000	0.000	0.000	0.000
513	A	589	HOH	0	-0.021	-0.023	33.743	0.000	0.000	0.000	0.000	0.000	0.000
514	A	590	HOH	0	-0.040	-0.031	39.679	0.000	0.000	0.000	0.000	0.000	0.000
515	A	592	HOH	0	-0.059	-0.052	50.520	0.000	0.000	0.000	0.000	0.000	0.000
516	A	593	HOH	0	-0.017	-0.017	50.459	0.000	0.000	0.000	0.000	0.000	0.000
517	A	595	HOH	0	-0.001	-0.008	16.983	0.002	0.002	0.000	0.000	0.000	0.000
518	A	596	HOH	0	0.012	0.011	34.172	0.001	0.001	0.000	0.000	0.000	0.000
519	A	598	HOH	0	0.067	0.070	29.674	0.001	0.001	0.000	0.000	0.000	0.000
520	A	600	HOH	0	-0.033	-0.023	7.920	-0.067	-0.067	0.000	0.000	0.000	0.000
521	A	602	HOH	0	0.030	0.034	42.356	0.000	0.000	0.000	0.000	0.000	0.000
522	A	603	HOH	0	0.022	0.025	59.813	0.000	0.000	0.000	0.000	0.000	0.000
523	A	604	HOH	0	-0.015	-0.010	58.565	0.000	0.000	0.000	0.000	0.000	0.000
524	A	605	HOH	0	-0.016	-0.018	53.967	0.000	0.000	0.000	0.000	0.000	0.000
525	A	606	HOH	0	0.001	-0.029	5.960	-0.124	-0.124	0.000	0.000	0.000	0.000
526	A	607	HOH	0	-0.063	-0.033	47.011	0.000	0.000	0.000	0.000	0.000	0.000
527	A	609	HOH	0	-0.044	-0.032	54.604	0.000	0.000	0.000	0.000	0.000	0.000
528	A	611	HOH	0	-0.047	-0.057	48.096	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	612	HOH	0	-0.115	-0.096	24.852	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	613	HOH	0	0.032	0.019	59.495	0.000	0.000	0.000	0.000	0.000	0.000
531	A	614	HOH	0	-0.040	-0.042	8.917	0.060	0.060	0.000	0.000	0.000	0.000
532	A	616	HOH	0	-0.025	-0.026	59.030	0.000	0.000	0.000	0.000	0.000	0.000
533	A	617	HOH	0	-0.021	-0.018	28.269	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	623	HOH	0	-0.024	-0.019	57.934	0.000	0.000	0.000	0.000	0.000	0.000
535	A	624	HOH	0	-0.049	-0.037	41.227	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	626	HOH	0	0.007	-0.003	24.514	-0.004	-0.004	0.000	0.000	0.000	0.000
537	A	628	HOH	0	-0.013	-0.012	35.249	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	629	HOH	0	0.061	0.074	23.063	-0.004	-0.004	0.000	0.000	0.000	0.000
539	A	630	HOH	0	-0.063	-0.076	21.744	0.002	0.002	0.000	0.000	0.000	0.000
540	A	631	HOH	0	-0.029	-0.024	47.738	0.000	0.000	0.000	0.000	0.000	0.000
541	A	632	HOH	0	-0.032	-0.019	10.281	-0.017	-0.017	0.000	0.000	0.000	0.000
542	A	634	HOH	0	-0.071	-0.054	28.462	0.002	0.002	0.000	0.000	0.000	0.000
543	A	635	HOH	0	-0.046	-0.035	27.448	-0.003	-0.003	0.000	0.000	0.000	0.000
544	A	639	HOH	0	-0.043	-0.033	26.186	0.000	0.000	0.000	0.000	0.000	0.000
545	A	641	HOH	0	-0.004	-0.022	28.286	0.002	0.002	0.000	0.000	0.000	0.000
546	A	642	HOH	0	-0.032	-0.022	62.207	0.000	0.000	0.000	0.000	0.000	0.000
547	A	645	HOH	0	-0.028	-0.028	48.114	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE)