FMO DATABASE

FMODB ID: PL7Y9

Calculation Name: 3UPL-A-Xray34

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UPL

Chain ID: A

ChEMBL ID:

UniProt ID: Q2YIM3

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	737
LigandCharge	MG2=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-9175017.493629
FMO2-HF: Nuclear repulsion	8986380.485314
FMO2-HF: Total energy	-188637.008315
FMO2-MP2: Total energy	-189173.409566

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:1:ACE)

Summations of interaction energy for fragment #1(A:1: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.
-0.104	1.538	0.844	-1.279	-1.207	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.003

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	3	THR	0	0.000	-0.002	3.802	0.526	1.699	-0.012	-0.543	-0.618	-0.001
4	A	4	ASN	0	0.000	0.015	4.677	0.074	0.129	-0.001	-0.009	-0.045	0.000
5	A	5	VAL	0	-0.007	0.013	6.342	0.141	0.141	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.024	0.022	6.653	0.212	0.212	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.036	0.022	6.876	-0.157	-0.157	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.000	0.000	9.416	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.016	0.000	12.995	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.092	0.033	14.868	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.002	0.015	9.612	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.889	0.933	10.728	-0.174	-0.174	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.779	-0.870	12.112	0.111	0.111	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.017	-0.011	12.040	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.006	0.001	9.018	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.029	0.027	10.766	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.871	0.929	14.062	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.010	0.003	11.422	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.955	-0.965	12.049	0.340	0.340	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.096	-0.046	14.313	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.014	-0.002	16.461	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.883	0.954	17.804	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.035	0.052	16.165	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.005	-0.009	17.612	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.846	0.910	19.141	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.013	0.006	19.959	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.003	-0.009	23.257	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.025	-0.013	23.312	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.014	0.007	26.688	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.020	-0.002	30.232	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.026	0.009	27.759	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.011	0.027	28.505	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.853	-0.931	27.372	-0.122	-0.122	0.000	0.000	0.000	0.000
34	A	34	MET	0	0.025	0.017	25.584	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.013	0.001	24.372	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.020	-0.021	23.084	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.848	-0.911	21.232	-0.179	-0.179	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.026	-0.016	19.565	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.000	0.003	18.770	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.018	0.000	16.747	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.025	-0.018	13.581	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.015	-0.004	13.925	-0.045	-0.045	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.006	0.043	13.518	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.780	0.908	9.635	0.487	0.487	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.063	-0.019	8.926	-0.142	-0.142	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.039	0.022	6.933	0.083	0.083	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.063	0.028	10.432	0.015	0.015	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.051	-0.018	13.818	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.842	-0.907	15.157	-0.109	-0.109	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.018	-0.015	17.731	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.037	0.035	20.883	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.000	-0.010	23.262	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.019	-0.009	24.983	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.020	-0.001	27.297	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.039	-0.026	30.683	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.961	0.994	33.035	0.047	0.047	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.911	0.943	35.827	0.054	0.054	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.129	0.068	32.530	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.016	0.015	32.234	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.010	-0.019	31.276	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.021	-0.006	28.449	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.043	0.025	26.887	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.955	0.996	26.434	0.090	0.090	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.001	0.006	25.069	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.019	0.008	21.580	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.907	0.942	21.585	0.106	0.106	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.093	-0.048	22.363	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.028	0.006	18.638	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.051	-0.028	15.179	-0.048	-0.048	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.021	0.025	18.196	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.818	-0.904	20.717	-0.149	-0.149	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.831	-0.911	22.255	-0.105	-0.105	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.942	-0.963	20.995	-0.106	-0.106	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.032	-0.004	17.361	0.028	0.028	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.031	0.009	21.658	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.905	0.954	25.056	0.052	0.052	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.810	-0.889	27.767	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.031	-0.017	30.905	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.025	0.019	32.665	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.019	0.013	35.315	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.742	-0.854	33.773	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.018	0.006	33.087	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.016	-0.010	32.613	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	MET	0	0.026	0.016	29.258	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.020	-0.002	28.445	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.921	0.974	27.741	0.021	0.021	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.024	0.003	26.756	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.015	0.001	23.259	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.883	-0.942	22.793	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.074	-0.030	23.178	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.031	0.027	19.888	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.827	0.908	19.819	0.071	0.071	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.020	0.036	19.831	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.026	-0.015	23.377	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.001	0.001	26.831	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.018	-0.019	29.228	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.813	-0.882	32.755	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.780	-0.881	35.286	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.054	0.008	34.013	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.855	-0.912	34.360	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.042	-0.010	33.776	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.004	0.010	28.843	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.057	-0.037	31.201	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.002	0.001	33.457	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.006	0.004	29.373	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.031	0.021	30.792	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.025	-0.002	25.688	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.006	0.014	25.581	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.703	-0.807	23.290	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.000	-0.007	24.072	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.019	0.005	26.207	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.027	0.009	23.440	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.766	-0.842	27.870	-0.058	-0.058	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.077	0.036	27.310	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.048	-0.039	29.491	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.057	0.035	32.839	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.068	-0.023	34.133	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.008	0.002	37.325	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.701	-0.857	38.786	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.014	-0.006	36.063	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.043	0.036	35.187	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.011	0.006	36.112	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.807	-0.887	39.140	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.021	-0.016	34.373	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.040	0.020	34.661	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.017	-0.016	35.712	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.025	-0.017	37.066	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.063	0.028	32.441	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.013	0.004	34.392	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.802	0.904	36.017	0.024	0.024	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.037	-0.014	34.878	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.044	0.035	34.760	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.814	0.916	29.928	0.022	0.022	0.000	0.000	0.000	0.000
134	A	134	HIS	0	0.046	0.029	26.920	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.074	-0.023	29.497	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.008	0.003	25.125	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.054	-0.013	28.347	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.025	0.007	25.901	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.007	0.015	29.890	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.038	0.010	32.687	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.722	-0.827	34.983	-0.048	-0.048	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.028	0.021	36.763	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.742	-0.836	35.084	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.018	-0.007	37.208	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.070	-0.032	39.992	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.021	0.005	39.822	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.063	0.037	38.040	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.004	0.005	38.782	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.052	0.021	41.054	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.016	-0.009	36.343	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.866	0.927	35.822	0.010	0.010	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.013	0.012	37.717	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	GLN	0	0.014	0.003	39.820	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.018	0.001	34.702	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.762	-0.855	36.727	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.816	0.909	38.225	0.011	0.011	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.041	-0.023	37.100	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.005	0.030	36.039	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.064	-0.009	31.991	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.020	0.008	28.164	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.105	-0.061	30.704	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.064	0.001	27.987	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.022	0.014	29.677	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.020	0.013	25.874	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.009	0.026	22.550	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.007	0.013	23.721	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.525	-0.812	24.375	-0.073	-0.073	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.441	-0.798	28.120	-0.066	-0.066	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.041	0.030	30.551	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.054	-0.018	27.476	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.014	-0.005	26.222	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	CYS	0	-0.021	-0.005	27.551	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	MET	0	0.019	0.012	29.995	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.661	-0.698	23.839	-0.048	-0.048	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.028	-0.017	28.054	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.025	0.001	30.375	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.918	-0.933	28.734	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.007	-0.002	28.947	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.012	-0.002	30.996	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.004	-0.010	34.455	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.020	0.025	32.490	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.068	-0.028	32.310	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.009	0.021	35.727	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.040	-0.022	35.662	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.705	-0.790	39.600	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.014	-0.002	37.438	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.044	-0.009	40.138	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.017	-0.018	40.715	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.028	0.018	36.069	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.019	0.002	35.870	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.813	0.908	34.172	0.054	0.054	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.060	0.023	34.823	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.824	0.912	35.799	0.045	0.045	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.032	0.026	34.176	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.018	-0.009	38.205	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.059	0.020	41.622	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.050	0.039	41.616	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.019	-0.020	44.588	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.003	-0.011	46.369	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.740	-0.857	48.522	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.019	0.021	45.365	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.012	0.033	47.158	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.017	-0.008	44.674	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.727	-0.824	45.649	-0.039	-0.039	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.815	-0.885	46.218	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.062	-0.044	40.919	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.914	0.962	41.687	0.040	0.040	0.000	0.000	0.000	0.000
208	A	208	GLN	0	0.034	0.031	42.125	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.784	-0.886	37.211	-0.070	-0.070	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.030	-0.028	37.626	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.835	-0.885	37.347	-0.068	-0.068	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.914	0.962	36.456	0.061	0.061	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.837	0.907	31.380	0.083	0.083	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.026	0.085	32.763	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	MET	0	-0.007	0.011	33.199	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	216	ASN	0	0.026	-0.006	34.708	0.008	0.008	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.051	0.005	36.968	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.853	0.926	39.276	0.050	0.050	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.021	-0.003	32.961	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.009	-0.008	36.036	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.007	-0.001	38.484	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.710	-0.806	36.659	-0.055	-0.055	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.061	-0.019	35.243	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.042	-0.035	38.611	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.703	-0.809	41.722	-0.039	-0.039	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.041	0.007	41.861	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.023	-0.030	41.780	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.802	0.897	34.119	0.060	0.060	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.013	-0.005	37.704	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.044	0.003	38.859	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.001	0.002	37.124	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.482	-0.808	33.123	-0.059	-0.059	0.000	0.000	0.000	0.000
233	A	233	MET	0	0.009	0.009	35.533	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.029	0.009	38.754	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.006	0.015	35.393	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.036	0.009	34.351	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.023	0.033	36.773	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.021	-0.011	39.841	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.054	0.045	35.437	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.019	-0.023	36.618	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.009	0.019	39.068	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.009	0.016	38.783	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.022	-0.019	42.663	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.013	0.023	44.808	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.691	-0.825	46.062	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.071	-0.026	48.836	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.047	0.034	48.908	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.006	0.004	47.265	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	MET	0	-0.063	-0.017	41.818	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	HIS	1	0.858	0.896	46.466	0.021	0.021	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.001	0.017	43.954	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.017	0.021	44.394	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.952	0.968	44.119	0.032	0.032	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.042	0.024	42.204	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.029	0.006	39.193	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	ILE	0	0.072	0.018	33.802	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.831	-0.894	37.090	-0.033	-0.033	0.000	0.000	0.000	0.000
258	A	258	GLN	0	0.032	0.049	39.201	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.011	0.006	36.972	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	SER	0	0.003	0.026	40.340	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	HIS	0	0.045	0.034	42.065	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.008	-0.003	44.223	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.058	-0.029	40.942	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.029	0.027	43.666	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	PRO	0	0.022	0.006	46.301	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.004	-0.014	49.871	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.042	-0.017	52.888	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.903	-0.947	49.874	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	269	GLY	0	-0.015	-0.005	50.657	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	GLY	0	-0.023	0.006	48.735	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.039	-0.031	47.522	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.047	-0.009	45.097	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.040	-0.042	49.747	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.844	0.911	49.081	0.017	0.017	0.000	0.000	0.000	0.000
275	A	275	SER	0	0.007	-0.017	45.758	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.047	0.034	43.542	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.035	-0.030	43.233	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	VAL	0	0.000	0.008	39.098	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.731	-0.872	40.358	-0.026	-0.026	0.000	0.000	0.000	0.000
280	A	280	TYR	0	-0.022	0.005	39.302	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.035	0.050	38.671	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.035	-0.014	39.810	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.066	0.018	39.914	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.915	0.948	36.533	0.050	0.050	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.077	0.043	33.539	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.045	0.060	33.023	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.053	-0.018	31.892	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	PRO	0	-0.016	0.008	27.157	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.050	0.036	28.507	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.061	-0.021	28.966	0.003	0.003	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.010	-0.010	31.184	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.054	0.017	33.674	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	VAL	0	-0.038	0.000	35.681	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	ALA	0	0.034	0.017	37.456	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.890	0.955	39.471	0.008	0.008	0.000	0.000	0.000	0.000
296	A	296	MET	0	-0.089	-0.033	38.514	0.002	0.002	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.850	-0.929	43.021	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	HIS	0	0.046	0.032	44.431	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	PRO	0	0.051	0.017	45.100	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.940	0.970	42.327	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.019	-0.017	39.696	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	ASN	0	0.034	0.007	40.800	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.911	-0.953	42.269	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.919	0.970	35.967	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	305	LEU	0	0.019	-0.005	36.464	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.823	-0.887	38.294	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	307	ASP	-1	-0.895	-0.946	39.694	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.130	-0.060	33.355	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.925	0.973	35.130	0.009	0.009	0.000	0.000	0.000	0.000
310	A	310	ILE	0	0.036	0.044	33.160	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.030	0.007	36.269	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.954	0.995	39.734	0.014	0.014	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.033	0.034	43.483	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	PRO	0	-0.052	-0.035	44.402	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	TYR	0	0.010	-0.013	42.545	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	PHE	0	-0.029	-0.004	37.649	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	THR	0	0.002	-0.021	34.776	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	PHE	0	0.006	0.011	31.639	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	HIS	0	-0.001	-0.007	30.880	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.788	0.872	21.933	0.078	0.078	0.000	0.000	0.000	0.000
321	A	321	PRO	0	-0.010	0.003	25.507	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	322	TYR	0	0.052	0.031	21.228	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	323	HIS	0	-0.010	-0.008	23.724	0.010	0.010	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.003	0.006	18.360	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	325	THR	0	-0.029	-0.015	22.315	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	326	SER	0	0.101	0.023	23.130	0.003	0.003	0.000	0.000	0.000	0.000
327	A	327	LEU	0	0.006	0.016	17.943	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.702	-0.852	18.094	-0.114	-0.114	0.000	0.000	0.000	0.000
329	A	329	VAL	0	0.003	0.016	20.020	0.013	0.013	0.000	0.000	0.000	0.000
330	A	330	PRO	0	0.013	-0.007	16.934	0.015	0.015	0.000	0.000	0.000	0.000
331	A	331	LEU	0	0.008	0.010	15.275	0.012	0.012	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.001	-0.017	18.627	0.014	0.014	0.000	0.000	0.000	0.000
333	A	333	VAL	0	-0.028	-0.004	20.270	0.012	0.012	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.022	0.010	17.235	0.012	0.012	0.000	0.000	0.000	0.000
335	A	335	ARG	1	0.788	0.863	19.210	0.058	0.058	0.000	0.000	0.000	0.000
336	A	336	VAL	0	0.025	0.019	21.698	0.009	0.009	0.000	0.000	0.000	0.000
337	A	337	VAL	0	-0.042	-0.022	21.744	0.008	0.008	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.040	-0.008	16.908	0.008	0.008	0.000	0.000	0.000	0.000
339	A	339	HIS	0	-0.073	-0.028	19.098	0.008	0.008	0.000	0.000	0.000	0.000
340	A	340	GLY	0	0.049	0.045	23.919	0.002	0.002	0.000	0.000	0.000	0.000
341	A	341	LYS	1	0.868	0.945	25.230	-0.015	-0.015	0.000	0.000	0.000	0.000
342	A	342	THR	0	0.041	0.012	26.217	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	343	ASP	-1	-0.693	-0.809	24.060	-0.040	-0.040	0.000	0.000	0.000	0.000
344	A	344	MET	0	-0.066	-0.017	27.414	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	345	VAL	0	-0.018	0.019	30.937	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	346	PRO	0	0.001	0.015	34.198	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	LEU	0	0.005	0.004	37.734	0.002	0.002	0.000	0.000	0.000	0.000
348	A	348	PRO	0	-0.008	-0.002	40.339	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.994	1.009	43.070	0.011	0.011	0.000	0.000	0.000	0.000
350	A	350	PRO	0	-0.013	0.010	43.603	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	VAL	0	0.020	0.025	43.498	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	ALA	0	0.015	0.003	43.470	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.766	-0.837	44.833	-0.022	-0.022	0.000	0.000	0.000	0.000
354	A	354	VAL	0	0.010	0.006	41.649	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	CYS	0	-0.055	-0.012	45.061	0.001	0.001	0.000	0.000	0.000	0.000
356	A	356	ALA	0	0.056	0.005	47.254	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	357	VAL	0	-0.021	0.007	49.463	0.002	0.002	0.000	0.000	0.000	0.000
358	A	358	ALA	0	0.025	0.020	51.060	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.749	0.865	46.277	0.038	0.038	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.921	0.972	52.668	0.028	0.028	0.000	0.000	0.000	0.000
361	A	361	ASP	-1	-0.772	-0.863	55.996	-0.022	-0.022	0.000	0.000	0.000	0.000
362	A	362	MET	0	-0.058	-0.012	54.354	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	363	GLN	0	-0.007	-0.011	59.496	0.002	0.002	0.000	0.000	0.000	0.000
364	A	364	PRO	0	-0.010	-0.015	61.188	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	365	GLY	0	-0.006	0.008	61.277	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.790	-0.836	57.654	-0.025	-0.025	0.000	0.000	0.000	0.000
367	A	367	HIS	0	0.001	0.026	53.639	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	LEU	0	0.008	-0.006	51.253	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	369	ASP	-1	-0.694	-0.850	49.039	-0.035	-0.035	0.000	0.000	0.000	0.000
370	A	370	ALA	0	-0.007	-0.017	44.140	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	ILE	0	-0.003	0.007	41.351	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	GLY	0	0.019	0.004	41.992	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	373	GLN	0	-0.095	-0.059	42.969	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	374	TYR	0	0.054	-0.012	46.183	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	CYS	0	-0.031	0.015	49.831	0.002	0.002	0.000	0.000	0.000	0.000
376	A	376	TYR	0	-0.031	-0.032	46.201	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	ARG	1	0.886	0.942	46.197	0.028	0.028	0.000	0.000	0.000	0.000
378	A	378	SER	0	0.044	0.031	43.592	0.002	0.002	0.000	0.000	0.000	0.000
379	A	379	TRP	0	-0.009	-0.014	45.646	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	ILE	0	-0.016	-0.003	42.543	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	MET	0	0.049	0.026	46.167	0.001	0.001	0.000	0.000	0.000	0.000
382	A	382	THR	0	0.027	0.002	47.660	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	383	VAL	0	-0.018	0.000	47.481	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	PRO	0	0.013	-0.004	50.109	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.754	-0.814	52.754	-0.017	-0.017	0.000	0.000	0.000	0.000
386	A	386	ALA	0	0.033	0.018	50.751	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	ARG	1	0.817	0.883	49.354	0.017	0.017	0.000	0.000	0.000	0.000
388	A	388	ALA	0	-0.009	0.013	55.077	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	ALA	0	0.006	0.022	55.829	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	LYS	1	0.951	0.971	56.706	0.014	0.014	0.000	0.000	0.000	0.000
391	A	391	ALA	0	-0.011	-0.001	52.281	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	392	ILE	0	-0.026	-0.007	50.406	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	PRO	0	0.013	0.021	46.733	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	394	CYS	0	0.007	-0.005	44.655	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	395	GLY	0	0.021	0.022	43.632	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	396	LEU	0	-0.012	-0.008	44.264	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	397	LEU	0	0.018	0.013	47.291	0.001	0.001	0.000	0.000	0.000	0.000
398	A	398	GLN	0	0.011	0.032	43.702	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	399	ASN	0	-0.044	-0.035	47.616	0.001	0.001	0.000	0.000	0.000	0.000
400	A	400	GLY	0	0.044	0.047	50.583	0.001	0.001	0.000	0.000	0.000	0.000
401	A	401	THR	0	0.009	0.004	52.861	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	402	VAL	0	0.025	0.019	56.600	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	ILE	0	-0.054	-0.032	58.519	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	ALA	0	0.010	0.014	61.406	0.001	0.001	0.000	0.000	0.000	0.000
405	A	405	PRO	0	0.008	0.005	61.678	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	406	ILE	0	0.011	0.029	56.777	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	LYS	1	0.955	0.980	60.280	0.018	0.018	0.000	0.000	0.000	0.000
408	A	408	LYS	1	0.915	0.972	54.588	0.027	0.027	0.000	0.000	0.000	0.000
409	A	409	GLY	0	0.006	0.007	54.800	0.001	0.001	0.000	0.000	0.000	0.000
410	A	410	GLU	-1	-0.753	-0.821	55.772	-0.019	-0.019	0.000	0.000	0.000	0.000
411	A	411	LEU	0	0.007	0.005	52.454	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	412	ILE	0	0.042	0.013	51.631	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	THR	0	0.012	-0.015	53.915	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	TYR	0	0.045	0.007	52.653	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	ALA	0	-0.070	-0.024	57.843	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	ASN	0	0.011	0.017	57.709	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	ALA	0	0.048	0.017	55.406	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	418	ALA	0	0.035	0.025	56.352	0.001	0.001	0.000	0.000	0.000	0.000
419	A	419	PRO	0	-0.012	0.006	51.143	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	420	GLN	0	-0.051	-0.056	50.515	0.002	0.002	0.000	0.000	0.000	0.000
421	A	421	PRO	0	0.012	0.012	51.287	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	GLY	0	-0.010	0.037	51.598	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	SER	0	-0.004	0.039	46.290	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	ARG	1	0.977	0.975	42.464	0.025	0.025	0.000	0.000	0.000	0.000
425	A	425	ILE	0	-0.047	-0.038	41.547	0.001	0.001	0.000	0.000	0.000	0.000
426	A	426	ALA	0	0.035	0.021	44.628	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	GLH	0	-0.037	-0.082	47.847	0.001	0.001	0.000	0.000	0.000	0.000
428	A	428	LEU	0	-0.017	-0.014	41.780	0.002	0.002	0.000	0.000	0.000	0.000
429	A	429	ARG	1	0.795	0.891	45.457	0.022	0.022	0.000	0.000	0.000	0.000
430	A	430	ALA	0	0.014	0.015	46.979	0.001	0.001	0.000	0.000	0.000	0.000
431	A	431	LEU	0	-0.015	0.005	46.672	0.001	0.001	0.000	0.000	0.000	0.000
432	A	432	GLN	0	-0.009	-0.003	43.385	0.001	0.001	0.000	0.000	0.000	0.000
433	A	433	ASP	-1	-0.810	-0.900	47.054	-0.016	-0.016	0.000	0.000	0.000	0.000
434	A	434	ALA	0	-0.011	-0.003	50.360	0.001	0.001	0.000	0.000	0.000	0.000
435	A	435	MET	0	-0.040	0.015	44.113	0.001	0.001	0.000	0.000	0.000	0.000
436	A	436	LEU	0	-0.039	-0.031	46.673	0.001	0.001	0.000	0.000	0.000	0.000
437	A	437	GLY	0	-0.035	-0.006	49.970	0.001	0.001	0.000	0.000	0.000	0.000
438	A	438	GLN	0	-0.076	-0.035	50.780	0.001	0.001	0.000	0.000	0.000	0.000
439	A	439	NME	0	-0.019	-0.002	53.261	0.000	0.000	0.000	0.000	0.000	0.000
440	A	447	MG2	2	0.500	1.568	31.423	0.141	0.141	0.000	0.000	0.000	0.000
441	A	448	GOL	0	-0.113	-0.121	19.868	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	449	GOL	0	-0.038	-0.010	52.044	0.000	0.000	0.000	0.000	0.000	0.000
443	B	448	GOL	0	-0.037	-0.023	24.777	0.004	0.004	0.000	0.000	0.000	0.000
444	A	450	HOH	0	0.037	0.021	16.819	0.007	0.007	0.000	0.000	0.000	0.000
445	A	452	HOH	0	0.071	-0.004	31.889	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	453	HOH	0	-0.038	-0.045	26.794	0.004	0.004	0.000	0.000	0.000	0.000
447	A	454	HOH	0	-0.026	-0.029	40.609	0.000	0.000	0.000	0.000	0.000	0.000
448	A	455	HOH	0	0.009	0.010	6.394	-0.105	-0.105	0.000	0.000	0.000	0.000
449	A	460	HOH	0	-0.039	-0.031	28.423	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	462	HOH	0	-0.024	-0.025	23.373	0.003	0.003	0.000	0.000	0.000	0.000
451	A	463	HOH	0	-0.017	-0.017	36.626	0.000	0.000	0.000	0.000	0.000	0.000
452	A	465	HOH	0	-0.023	-0.014	29.298	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	466	HOH	0	-0.026	-0.026	28.423	0.001	0.001	0.000	0.000	0.000	0.000
454	A	467	HOH	0	-0.001	0.000	31.892	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	468	HOH	0	-0.029	-0.022	15.541	-0.020	-0.020	0.000	0.000	0.000	0.000
456	A	469	HOH	0	0.004	0.008	34.077	0.001	0.001	0.000	0.000	0.000	0.000
457	A	470	HOH	0	0.019	0.020	56.427	0.000	0.000	0.000	0.000	0.000	0.000
458	A	472	HOH	0	0.006	0.001	38.828	0.000	0.000	0.000	0.000	0.000	0.000
459	A	473	HOH	0	-0.025	-0.021	43.388	0.000	0.000	0.000	0.000	0.000	0.000
460	A	475	HOH	0	-0.041	-0.021	48.715	0.000	0.000	0.000	0.000	0.000	0.000
461	A	476	HOH	0	-0.010	-0.017	37.998	0.000	0.000	0.000	0.000	0.000	0.000
462	A	477	HOH	0	0.047	0.027	34.435	0.001	0.001	0.000	0.000	0.000	0.000
463	A	478	HOH	0	-0.012	-0.007	17.471	0.001	0.001	0.000	0.000	0.000	0.000
464	A	479	HOH	0	-0.013	-0.011	37.237	0.000	0.000	0.000	0.000	0.000	0.000
465	A	480	HOH	0	-0.033	-0.028	40.986	0.000	0.000	0.000	0.000	0.000	0.000
466	A	481	HOH	0	-0.036	-0.021	36.970	0.000	0.000	0.000	0.000	0.000	0.000
467	A	482	HOH	0	-0.052	-0.036	35.975	0.000	0.000	0.000	0.000	0.000	0.000
468	A	483	HOH	0	0.019	0.008	19.633	0.007	0.007	0.000	0.000	0.000	0.000
469	A	484	HOH	0	-0.046	-0.031	42.216	0.001	0.001	0.000	0.000	0.000	0.000
470	A	486	HOH	0	0.008	0.002	30.275	0.000	0.000	0.000	0.000	0.000	0.000
471	A	487	HOH	0	-0.033	-0.035	38.590	0.001	0.001	0.000	0.000	0.000	0.000
472	A	488	HOH	0	0.004	-0.009	31.245	0.002	0.002	0.000	0.000	0.000	0.000
473	A	489	HOH	0	0.076	0.052	16.784	0.000	0.000	0.000	0.000	0.000	0.000
474	A	490	HOH	0	-0.030	-0.018	25.929	0.005	0.005	0.000	0.000	0.000	0.000
475	A	491	HOH	0	-0.021	-0.029	38.678	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	493	HOH	0	-0.081	-0.060	41.414	0.001	0.001	0.000	0.000	0.000	0.000
477	A	494	HOH	0	-0.014	-0.019	38.142	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	496	HOH	0	-0.032	-0.026	16.362	-0.010	-0.010	0.000	0.000	0.000	0.000
479	A	498	HOH	0	0.003	-0.003	32.209	0.000	0.000	0.000	0.000	0.000	0.000
480	A	499	HOH	0	-0.008	-0.014	47.167	0.000	0.000	0.000	0.000	0.000	0.000
481	A	500	HOH	0	-0.013	-0.017	27.648	-0.002	-0.002	0.000	0.000	0.000	0.000
482	A	502	HOH	0	-0.025	-0.020	20.015	0.004	0.004	0.000	0.000	0.000	0.000
483	A	503	HOH	0	-0.007	-0.006	6.791	0.118	0.118	0.000	0.000	0.000	0.000
484	A	504	HOH	0	0.003	-0.002	11.504	-0.020	-0.020	0.000	0.000	0.000	0.000
485	A	505	HOH	0	-0.009	-0.011	32.646	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	506	HOH	0	-0.016	-0.025	50.924	0.000	0.000	0.000	0.000	0.000	0.000
487	A	508	HOH	0	-0.026	-0.021	57.447	0.000	0.000	0.000	0.000	0.000	0.000
488	A	509	HOH	0	0.020	0.012	37.855	0.001	0.001	0.000	0.000	0.000	0.000
489	A	510	HOH	0	-0.023	-0.020	27.233	0.001	0.001	0.000	0.000	0.000	0.000
490	A	511	HOH	0	-0.040	-0.031	44.603	0.000	0.000	0.000	0.000	0.000	0.000
491	A	513	HOH	0	0.047	0.028	2.837	-0.840	-0.426	0.857	-0.727	-0.544	-0.006
492	A	514	HOH	0	-0.036	-0.027	6.674	-0.034	-0.034	0.000	0.000	0.000	0.000
493	A	515	HOH	0	-0.067	-0.049	43.267	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	519	HOH	0	-0.001	-0.017	50.913	0.000	0.000	0.000	0.000	0.000	0.000
495	A	520	HOH	0	-0.014	-0.012	37.336	0.000	0.000	0.000	0.000	0.000	0.000
496	A	522	HOH	0	-0.040	-0.031	23.829	0.001	0.001	0.000	0.000	0.000	0.000
497	A	523	HOH	0	-0.035	-0.030	49.749	0.001	0.001	0.000	0.000	0.000	0.000
498	A	524	HOH	0	0.001	0.006	49.743	0.000	0.000	0.000	0.000	0.000	0.000
499	A	525	HOH	0	0.008	0.003	47.551	0.000	0.000	0.000	0.000	0.000	0.000
500	A	526	HOH	0	-0.029	-0.033	44.805	0.001	0.001	0.000	0.000	0.000	0.000
501	A	527	HOH	0	-0.004	-0.012	33.316	0.000	0.000	0.000	0.000	0.000	0.000
502	A	528	HOH	0	0.029	0.015	21.231	0.001	0.001	0.000	0.000	0.000	0.000
503	A	529	HOH	0	-0.017	-0.014	38.503	0.001	0.001	0.000	0.000	0.000	0.000
504	A	530	HOH	0	0.016	0.008	30.562	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	531	HOH	0	-0.004	-0.016	43.602	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	534	HOH	0	-0.022	-0.016	52.207	0.000	0.000	0.000	0.000	0.000	0.000
507	A	535	HOH	0	-0.051	-0.031	25.115	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	537	HOH	0	-0.038	-0.026	8.892	0.004	0.004	0.000	0.000	0.000	0.000
509	A	539	HOH	0	0.100	0.011	28.905	0.004	0.004	0.000	0.000	0.000	0.000
510	A	547	HOH	0	-0.036	-0.021	56.580	0.000	0.000	0.000	0.000	0.000	0.000
511	A	548	HOH	0	-0.043	-0.037	44.815	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	549	HOH	0	-0.025	-0.016	29.032	0.000	0.000	0.000	0.000	0.000	0.000
513	A	551	HOH	0	-0.023	-0.006	45.718	0.001	0.001	0.000	0.000	0.000	0.000
514	A	552	HOH	0	-0.001	-0.001	49.540	0.000	0.000	0.000	0.000	0.000	0.000
515	A	553	HOH	0	0.002	-0.005	30.410	0.001	0.001	0.000	0.000	0.000	0.000
516	A	554	HOH	0	-0.037	-0.016	40.360	0.001	0.001	0.000	0.000	0.000	0.000
517	A	555	HOH	0	-0.017	-0.018	44.872	0.000	0.000	0.000	0.000	0.000	0.000
518	A	557	HOH	0	-0.019	-0.023	40.655	0.000	0.000	0.000	0.000	0.000	0.000
519	A	559	HOH	0	-0.032	-0.042	21.084	0.002	0.002	0.000	0.000	0.000	0.000
520	A	560	HOH	0	-0.042	-0.038	21.245	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	561	HOH	0	-0.020	-0.021	45.248	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	562	HOH	0	-0.041	-0.027	38.076	0.000	0.000	0.000	0.000	0.000	0.000
523	A	563	HOH	0	0.017	0.017	44.329	0.000	0.000	0.000	0.000	0.000	0.000
524	A	565	HOH	0	0.029	0.027	38.642	0.001	0.001	0.000	0.000	0.000	0.000
525	A	566	HOH	0	-0.026	-0.021	16.556	-0.003	-0.003	0.000	0.000	0.000	0.000
526	A	567	HOH	0	-0.065	-0.044	35.050	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	569	HOH	0	0.000	0.014	26.551	0.005	0.005	0.000	0.000	0.000	0.000
528	A	570	HOH	0	-0.068	-0.045	41.955	0.000	0.000	0.000	0.000	0.000	0.000
529	A	571	HOH	0	-0.018	-0.022	33.176	0.000	0.000	0.000	0.000	0.000	0.000
530	A	572	HOH	0	0.029	0.020	41.824	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	574	HOH	0	-0.053	-0.045	36.398	0.001	0.001	0.000	0.000	0.000	0.000
532	A	575	HOH	0	-0.035	-0.028	29.731	-0.002	-0.002	0.000	0.000	0.000	0.000
533	A	578	HOH	0	-0.007	-0.005	47.252	0.000	0.000	0.000	0.000	0.000	0.000
534	A	579	HOH	0	0.033	0.020	19.594	-0.005	-0.005	0.000	0.000	0.000	0.000
535	A	580	HOH	0	-0.080	-0.096	36.586	0.001	0.001	0.000	0.000	0.000	0.000
536	A	582	HOH	0	-0.004	-0.008	45.946	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	584	HOH	0	0.002	-0.017	31.156	0.000	0.000	0.000	0.000	0.000	0.000
538	A	585	HOH	0	0.014	0.009	51.163	0.000	0.000	0.000	0.000	0.000	0.000
539	A	586	HOH	0	-0.044	-0.035	8.140	0.004	0.004	0.000	0.000	0.000	0.000
540	A	587	HOH	0	-0.035	-0.028	35.845	0.001	0.001	0.000	0.000	0.000	0.000
541	A	588	HOH	0	0.026	-0.029	32.379	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	591	HOH	0	-0.020	-0.014	24.132	0.003	0.003	0.000	0.000	0.000	0.000
543	A	592	HOH	0	-0.061	-0.046	26.149	0.002	0.002	0.000	0.000	0.000	0.000
544	A	593	HOH	0	0.008	0.006	26.794	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	595	HOH	0	0.030	0.017	10.954	0.008	0.008	0.000	0.000	0.000	0.000
546	A	596	HOH	0	-0.003	-0.005	8.886	-0.057	-0.057	0.000	0.000	0.000	0.000
547	A	597	HOH	0	-0.017	-0.012	14.868	-0.005	-0.005	0.000	0.000	0.000	0.000
548	A	599	HOH	0	-0.021	-0.019	48.422	0.000	0.000	0.000	0.000	0.000	0.000
549	A	600	HOH	0	-0.014	-0.012	18.003	-0.002	-0.002	0.000	0.000	0.000	0.000
550	A	602	HOH	0	-0.014	-0.016	31.311	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	603	HOH	0	-0.015	-0.015	34.122	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	604	HOH	0	0.011	0.003	11.839	0.007	0.007	0.000	0.000	0.000	0.000
553	A	605	HOH	0	0.035	0.023	14.764	-0.027	-0.027	0.000	0.000	0.000	0.000
554	A	606	HOH	0	-0.025	-0.038	34.506	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	607	HOH	0	-0.022	-0.006	36.058	0.002	0.002	0.000	0.000	0.000	0.000
556	A	611	HOH	0	-0.032	-0.026	24.404	0.003	0.003	0.000	0.000	0.000	0.000
557	A	613	HOH	0	0.039	0.021	26.070	-0.005	-0.005	0.000	0.000	0.000	0.000
558	A	614	HOH	0	-0.038	-0.032	30.524	0.001	0.001	0.000	0.000	0.000	0.000
559	A	615	HOH	0	0.021	0.010	35.150	0.000	0.000	0.000	0.000	0.000	0.000
560	A	617	HOH	0	0.038	0.020	38.493	0.000	0.000	0.000	0.000	0.000	0.000
561	A	620	HOH	0	-0.034	-0.023	33.226	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	622	HOH	0	0.001	0.008	28.769	-0.002	-0.002	0.000	0.000	0.000	0.000
563	A	624	HOH	0	-0.087	-0.065	39.866	0.000	0.000	0.000	0.000	0.000	0.000
564	A	629	HOH	0	0.034	0.031	40.066	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	630	HOH	0	-0.023	-0.014	35.233	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	632	HOH	0	0.030	0.020	39.913	0.000	0.000	0.000	0.000	0.000	0.000
567	A	633	HOH	0	-0.031	-0.028	44.688	0.000	0.000	0.000	0.000	0.000	0.000
568	A	634	HOH	0	0.007	0.018	34.418	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	637	HOH	0	-0.077	-0.050	35.320	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	640	HOH	0	-0.002	-0.010	33.846	0.000	0.000	0.000	0.000	0.000	0.000
571	A	642	HOH	0	0.002	-0.002	35.750	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	643	HOH	0	0.035	0.039	37.966	0.001	0.001	0.000	0.000	0.000	0.000
573	A	644	HOH	0	-0.027	-0.017	33.032	0.002	0.002	0.000	0.000	0.000	0.000
574	A	645	HOH	0	-0.038	-0.040	30.527	0.000	0.000	0.000	0.000	0.000	0.000
575	A	646	HOH	0	-0.007	-0.014	32.143	0.003	0.003	0.000	0.000	0.000	0.000
576	A	648	HOH	0	-0.041	-0.029	43.024	0.000	0.000	0.000	0.000	0.000	0.000
577	A	649	HOH	0	0.017	0.015	39.600	0.000	0.000	0.000	0.000	0.000	0.000
578	A	650	HOH	0	-0.021	-0.025	42.827	0.000	0.000	0.000	0.000	0.000	0.000
579	A	652	HOH	0	-0.047	-0.039	43.195	0.000	0.000	0.000	0.000	0.000	0.000
580	A	653	HOH	0	-0.011	-0.014	44.409	0.000	0.000	0.000	0.000	0.000	0.000
581	A	654	HOH	0	-0.044	-0.033	45.785	0.000	0.000	0.000	0.000	0.000	0.000
582	A	655	HOH	0	0.020	0.026	41.256	0.001	0.001	0.000	0.000	0.000	0.000
583	A	656	HOH	0	-0.068	-0.056	50.034	0.001	0.001	0.000	0.000	0.000	0.000
584	A	657	HOH	0	-0.015	-0.008	38.200	0.002	0.002	0.000	0.000	0.000	0.000
585	A	663	HOH	0	0.035	0.019	47.008	0.000	0.000	0.000	0.000	0.000	0.000
586	A	664	HOH	0	-0.048	-0.028	45.394	0.001	0.001	0.000	0.000	0.000	0.000
587	A	668	HOH	0	-0.054	-0.034	52.254	0.000	0.000	0.000	0.000	0.000	0.000
588	A	671	HOH	0	0.035	0.030	51.726	0.000	0.000	0.000	0.000	0.000	0.000
589	A	672	HOH	0	0.010	0.011	48.882	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	673	HOH	0	-0.021	-0.019	47.274	0.000	0.000	0.000	0.000	0.000	0.000
591	A	674	HOH	0	-0.034	-0.025	31.569	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	676	HOH	0	-0.028	-0.031	30.780	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	677	HOH	0	-0.023	-0.024	35.198	-0.001	-0.001	0.000	0.000	0.000	0.000
594	A	678	HOH	0	-0.021	-0.029	41.237	0.000	0.000	0.000	0.000	0.000	0.000
595	A	679	HOH	0	-0.046	-0.056	42.012	0.000	0.000	0.000	0.000	0.000	0.000
596	A	680	HOH	0	-0.026	-0.019	48.849	0.000	0.000	0.000	0.000	0.000	0.000
597	A	681	HOH	0	-0.057	-0.045	45.677	0.000	0.000	0.000	0.000	0.000	0.000
598	A	682	HOH	0	0.010	0.005	44.474	0.000	0.000	0.000	0.000	0.000	0.000
599	A	684	HOH	0	-0.041	-0.029	48.529	0.000	0.000	0.000	0.000	0.000	0.000
600	A	685	HOH	0	-0.028	-0.028	47.612	0.000	0.000	0.000	0.000	0.000	0.000
601	A	686	HOH	0	-0.058	-0.043	46.951	0.000	0.000	0.000	0.000	0.000	0.000
602	A	688	HOH	0	0.005	0.007	38.024	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	689	HOH	0	-0.005	-0.007	46.747	0.000	0.000	0.000	0.000	0.000	0.000
604	A	691	HOH	0	-0.034	-0.032	38.343	-0.001	-0.001	0.000	0.000	0.000	0.000
605	A	692	HOH	0	-0.029	-0.021	46.847	0.000	0.000	0.000	0.000	0.000	0.000
606	A	693	HOH	0	0.028	0.017	46.737	0.000	0.000	0.000	0.000	0.000	0.000
607	A	694	HOH	0	-0.046	-0.041	28.794	0.003	0.003	0.000	0.000	0.000	0.000
608	A	695	HOH	0	-0.010	-0.012	20.175	-0.005	-0.005	0.000	0.000	0.000	0.000
609	A	696	HOH	0	-0.024	-0.020	59.039	0.000	0.000	0.000	0.000	0.000	0.000
610	A	697	HOH	0	-0.028	-0.032	34.840	-0.001	-0.001	0.000	0.000	0.000	0.000
611	A	698	HOH	0	-0.035	-0.019	26.424	0.001	0.001	0.000	0.000	0.000	0.000
612	A	699	HOH	0	-0.042	-0.035	45.740	0.000	0.000	0.000	0.000	0.000	0.000
613	A	701	HOH	0	0.017	-0.010	32.509	0.001	0.001	0.000	0.000	0.000	0.000
614	A	702	HOH	0	-0.039	-0.036	25.294	0.000	0.000	0.000	0.000	0.000	0.000
615	A	703	HOH	0	-0.028	-0.026	47.811	0.001	0.001	0.000	0.000	0.000	0.000
616	A	704	HOH	0	0.024	0.013	52.293	0.000	0.000	0.000	0.000	0.000	0.000
617	A	706	HOH	0	-0.057	-0.040	53.189	0.000	0.000	0.000	0.000	0.000	0.000
618	A	707	HOH	0	-0.046	-0.038	54.672	0.000	0.000	0.000	0.000	0.000	0.000
619	A	708	HOH	0	-0.036	-0.032	54.232	0.000	0.000	0.000	0.000	0.000	0.000
620	A	711	HOH	0	-0.081	-0.098	55.799	0.000	0.000	0.000	0.000	0.000	0.000
621	A	712	HOH	0	0.007	0.005	41.319	0.000	0.000	0.000	0.000	0.000	0.000
622	A	713	HOH	0	-0.011	-0.015	28.661	-0.002	-0.002	0.000	0.000	0.000	0.000
623	A	714	HOH	0	-0.039	-0.035	57.887	0.000	0.000	0.000	0.000	0.000	0.000
624	A	715	HOH	0	0.028	0.016	53.992	0.000	0.000	0.000	0.000	0.000	0.000
625	A	717	HOH	0	-0.045	-0.068	54.700	0.000	0.000	0.000	0.000	0.000	0.000
626	A	719	HOH	0	0.009	0.010	37.908	0.000	0.000	0.000	0.000	0.000	0.000
627	A	720	HOH	0	0.036	0.021	49.893	0.000	0.000	0.000	0.000	0.000	0.000
628	A	721	HOH	0	-0.004	0.002	55.378	0.000	0.000	0.000	0.000	0.000	0.000
629	A	722	HOH	0	-0.005	-0.005	19.841	0.002	0.002	0.000	0.000	0.000	0.000
630	A	723	HOH	0	-0.037	-0.030	59.032	0.000	0.000	0.000	0.000	0.000	0.000
631	A	725	HOH	0	0.005	0.001	31.894	0.001	0.001	0.000	0.000	0.000	0.000
632	A	726	HOH	0	0.003	0.003	43.379	-0.001	-0.001	0.000	0.000	0.000	0.000
633	A	727	HOH	0	0.026	0.011	41.417	0.000	0.000	0.000	0.000	0.000	0.000
634	A	729	HOH	0	-0.004	0.005	59.946	0.000	0.000	0.000	0.000	0.000	0.000
635	A	730	HOH	0	-0.017	-0.039	33.089	0.001	0.001	0.000	0.000	0.000	0.000
636	A	731	HOH	0	-0.021	-0.011	61.275	0.000	0.000	0.000	0.000	0.000	0.000
637	A	734	HOH	0	0.035	0.025	53.172	0.000	0.000	0.000	0.000	0.000	0.000
638	A	735	HOH	0	0.032	0.011	41.214	-0.001	-0.001	0.000	0.000	0.000	0.000
639	A	736	HOH	0	-0.045	-0.039	51.350	0.000	0.000	0.000	0.000	0.000	0.000
640	A	737	HOH	0	-0.019	-0.004	39.118	0.000	0.000	0.000	0.000	0.000	0.000
641	A	738	HOH	0	-0.029	-0.022	45.004	0.001	0.001	0.000	0.000	0.000	0.000
642	A	740	HOH	0	-0.056	-0.043	49.315	0.000	0.000	0.000	0.000	0.000	0.000
643	A	741	HOH	0	-0.029	-0.031	21.818	0.004	0.004	0.000	0.000	0.000	0.000
644	A	743	HOH	0	0.010	0.002	42.882	-0.001	-0.001	0.000	0.000	0.000	0.000
645	A	744	HOH	0	-0.037	-0.035	49.928	-0.001	-0.001	0.000	0.000	0.000	0.000
646	A	746	HOH	0	-0.049	-0.037	63.631	0.000	0.000	0.000	0.000	0.000	0.000
647	A	747	HOH	0	-0.007	-0.006	53.647	0.000	0.000	0.000	0.000	0.000	0.000
648	A	748	HOH	0	-0.040	-0.050	45.925	0.000	0.000	0.000	0.000	0.000	0.000
649	A	749	HOH	0	-0.007	-0.008	45.875	-0.001	-0.001	0.000	0.000	0.000	0.000
650	A	750	HOH	0	-0.050	-0.039	52.082	0.000	0.000	0.000	0.000	0.000	0.000
651	A	752	HOH	0	-0.019	-0.002	35.850	0.000	0.000	0.000	0.000	0.000	0.000
652	A	753	HOH	0	0.033	0.021	48.975	0.000	0.000	0.000	0.000	0.000	0.000
653	A	755	HOH	0	0.016	-0.024	32.266	0.000	0.000	0.000	0.000	0.000	0.000
654	A	757	HOH	0	-0.016	-0.019	23.063	0.001	0.001	0.000	0.000	0.000	0.000
655	A	758	HOH	0	-0.030	-0.011	31.887	0.003	0.003	0.000	0.000	0.000	0.000
656	A	759	HOH	0	0.016	0.012	45.780	-0.001	-0.001	0.000	0.000	0.000	0.000
657	A	760	HOH	0	-0.019	-0.019	35.713	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	761	HOH	0	-0.024	-0.019	36.093	0.000	0.000	0.000	0.000	0.000	0.000
659	A	762	HOH	0	0.016	0.016	51.765	0.000	0.000	0.000	0.000	0.000	0.000
660	A	763	HOH	0	-0.033	-0.024	56.425	0.000	0.000	0.000	0.000	0.000	0.000
661	A	764	HOH	0	-0.052	-0.033	39.353	0.000	0.000	0.000	0.000	0.000	0.000
662	A	765	HOH	0	0.023	0.015	45.542	0.000	0.000	0.000	0.000	0.000	0.000
663	A	766	HOH	0	0.024	0.015	53.657	0.000	0.000	0.000	0.000	0.000	0.000
664	A	768	HOH	0	-0.007	-0.023	33.717	0.001	0.001	0.000	0.000	0.000	0.000
665	A	769	HOH	0	0.015	0.010	51.530	0.001	0.001	0.000	0.000	0.000	0.000
666	A	770	HOH	0	0.008	0.004	44.877	0.001	0.001	0.000	0.000	0.000	0.000
667	A	772	HOH	0	-0.031	-0.017	58.333	0.000	0.000	0.000	0.000	0.000	0.000
668	A	773	HOH	0	-0.059	-0.063	61.350	0.000	0.000	0.000	0.000	0.000	0.000
669	A	778	HOH	0	-0.035	-0.028	34.185	0.002	0.002	0.000	0.000	0.000	0.000
670	A	779	HOH	0	-0.002	-0.010	34.988	0.001	0.001	0.000	0.000	0.000	0.000
671	A	780	HOH	0	-0.027	-0.021	50.392	0.000	0.000	0.000	0.000	0.000	0.000
672	A	781	HOH	0	0.023	0.008	31.166	0.000	0.000	0.000	0.000	0.000	0.000
673	A	782	HOH	0	0.032	0.017	31.712	-0.001	-0.001	0.000	0.000	0.000	0.000
674	A	784	HOH	0	-0.015	-0.021	47.061	0.000	0.000	0.000	0.000	0.000	0.000
675	A	785	HOH	0	0.002	0.000	41.200	0.000	0.000	0.000	0.000	0.000	0.000
676	A	786	HOH	0	-0.039	-0.031	52.555	0.000	0.000	0.000	0.000	0.000	0.000
677	A	787	HOH	0	-0.031	-0.022	12.118	0.015	0.015	0.000	0.000	0.000	0.000
678	A	788	HOH	0	-0.021	-0.035	58.090	0.000	0.000	0.000	0.000	0.000	0.000
679	A	790	HOH	0	-0.023	-0.017	7.158	0.090	0.090	0.000	0.000	0.000	0.000
680	A	792	HOH	0	-0.050	-0.039	52.665	0.000	0.000	0.000	0.000	0.000	0.000
681	A	793	HOH	0	-0.001	-0.007	33.559	-0.001	-0.001	0.000	0.000	0.000	0.000
682	A	794	HOH	0	-0.053	-0.032	41.150	0.000	0.000	0.000	0.000	0.000	0.000
683	A	796	HOH	0	0.026	0.022	24.892	0.005	0.005	0.000	0.000	0.000	0.000
684	A	797	HOH	0	-0.042	-0.023	30.796	0.000	0.000	0.000	0.000	0.000	0.000
685	A	798	HOH	0	-0.007	-0.007	42.617	-0.001	-0.001	0.000	0.000	0.000	0.000
686	A	800	HOH	0	-0.058	-0.055	13.175	0.001	0.001	0.000	0.000	0.000	0.000
687	A	801	HOH	0	-0.006	-0.005	47.704	0.000	0.000	0.000	0.000	0.000	0.000
688	A	802	HOH	0	-0.019	-0.019	31.380	-0.001	-0.001	0.000	0.000	0.000	0.000
689	A	804	HOH	0	-0.034	-0.027	50.901	0.000	0.000	0.000	0.000	0.000	0.000
690	A	805	HOH	0	-0.027	-0.015	46.564	0.000	0.000	0.000	0.000	0.000	0.000
691	A	807	HOH	0	-0.021	-0.026	24.817	0.002	0.002	0.000	0.000	0.000	0.000
692	A	808	HOH	0	-0.040	-0.024	21.334	0.001	0.001	0.000	0.000	0.000	0.000
693	A	812	HOH	0	0.021	0.028	16.432	0.010	0.010	0.000	0.000	0.000	0.000
694	A	814	HOH	0	-0.025	-0.019	49.113	0.000	0.000	0.000	0.000	0.000	0.000
695	A	815	HOH	0	-0.036	-0.029	27.403	-0.002	-0.002	0.000	0.000	0.000	0.000
696	A	816	HOH	0	-0.001	-0.008	18.870	-0.008	-0.008	0.000	0.000	0.000	0.000
697	A	817	HOH	0	-0.038	-0.027	51.027	0.000	0.000	0.000	0.000	0.000	0.000
698	A	820	HOH	0	-0.025	-0.018	50.173	0.000	0.000	0.000	0.000	0.000	0.000
699	A	822	HOH	0	-0.041	-0.025	33.251	0.001	0.001	0.000	0.000	0.000	0.000
700	A	824	HOH	0	0.005	0.000	39.982	0.000	0.000	0.000	0.000	0.000	0.000
701	A	826	HOH	0	0.019	0.015	29.948	-0.001	-0.001	0.000	0.000	0.000	0.000
702	A	827	HOH	0	0.027	0.017	24.618	-0.001	-0.001	0.000	0.000	0.000	0.000
703	A	828	HOH	0	-0.053	-0.051	13.876	0.014	0.014	0.000	0.000	0.000	0.000
704	A	833	HOH	0	0.017	0.004	37.650	0.001	0.001	0.000	0.000	0.000	0.000
705	A	834	HOH	0	-0.057	-0.048	59.762	0.000	0.000	0.000	0.000	0.000	0.000
706	A	835	HOH	0	-0.015	-0.013	10.994	-0.001	-0.001	0.000	0.000	0.000	0.000
707	A	837	HOH	0	-0.009	-0.007	39.498	0.001	0.001	0.000	0.000	0.000	0.000
708	A	838	HOH	0	-0.050	-0.036	63.046	0.000	0.000	0.000	0.000	0.000	0.000
709	A	841	HOH	0	-0.003	0.006	54.647	0.000	0.000	0.000	0.000	0.000	0.000
710	A	844	HOH	0	-0.057	-0.036	43.370	0.000	0.000	0.000	0.000	0.000	0.000
711	A	848	HOH	0	-0.052	-0.048	38.791	0.001	0.001	0.000	0.000	0.000	0.000
712	A	849	HOH	0	0.028	0.013	42.119	0.000	0.000	0.000	0.000	0.000	0.000
713	A	850	HOH	0	-0.030	-0.023	44.403	-0.001	-0.001	0.000	0.000	0.000	0.000
714	A	851	HOH	0	0.007	-0.004	42.502	-0.001	-0.001	0.000	0.000	0.000	0.000
715	A	854	HOH	0	-0.044	-0.028	35.782	0.000	0.000	0.000	0.000	0.000	0.000
716	A	857	HOH	0	-0.052	-0.028	27.160	0.002	0.002	0.000	0.000	0.000	0.000
717	A	859	HOH	0	0.001	-0.001	34.239	0.001	0.001	0.000	0.000	0.000	0.000
718	A	860	HOH	0	0.000	-0.003	36.598	0.000	0.000	0.000	0.000	0.000	0.000
719	A	861	HOH	0	-0.031	-0.028	59.057	0.000	0.000	0.000	0.000	0.000	0.000
720	A	863	HOH	0	-0.003	-0.008	61.784	0.000	0.000	0.000	0.000	0.000	0.000
721	A	865	HOH	0	-0.040	-0.031	34.809	-0.001	-0.001	0.000	0.000	0.000	0.000
722	A	866	HOH	0	-0.003	0.000	33.301	-0.001	-0.001	0.000	0.000	0.000	0.000
723	A	867	HOH	0	-0.071	-0.058	27.139	0.000	0.000	0.000	0.000	0.000	0.000
724	A	868	HOH	0	-0.036	-0.023	64.344	0.000	0.000	0.000	0.000	0.000	0.000
725	A	871	HOH	0	0.002	0.014	36.704	-0.001	-0.001	0.000	0.000	0.000	0.000
726	A	872	HOH	0	0.038	0.027	42.658	-0.001	-0.001	0.000	0.000	0.000	0.000
727	A	875	HOH	0	-0.059	-0.047	18.328	-0.001	-0.001	0.000	0.000	0.000	0.000
728	A	877	HOH	0	-0.050	-0.028	62.608	0.000	0.000	0.000	0.000	0.000	0.000
729	A	878	HOH	0	-0.038	-0.028	34.883	0.000	0.000	0.000	0.000	0.000	0.000
730	A	881	HOH	0	-0.026	-0.024	19.597	0.005	0.005	0.000	0.000	0.000	0.000
731	A	882	HOH	0	-0.025	-0.020	64.002	0.000	0.000	0.000	0.000	0.000	0.000
732	A	883	HOH	0	-0.046	-0.029	39.328	0.001	0.001	0.000	0.000	0.000	0.000
733	A	885	HOH	0	0.006	0.010	30.670	-0.001	-0.001	0.000	0.000	0.000	0.000
734	A	886	HOH	0	-0.044	-0.035	25.720	-0.005	-0.005	0.000	0.000	0.000	0.000
735	B	525	HOH	0	0.026	0.013	9.122	0.039	0.039	0.000	0.000	0.000	0.000
736	B	610	HOH	0	0.020	0.003	9.407	0.002	0.002	0.000	0.000	0.000	0.000
737	B	718	HOH	0	-0.012	-0.006	27.139	-0.001	-0.001	0.000	0.000	0.000	0.000

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