FMO DATABASE

FMODB ID: PLN99

Calculation Name: 2O6X-A-Xray19

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O6X

Chain ID: A

ChEMBL ID:

UniProt ID: Q24940

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	566
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-6045375.895125
FMO2-HF: Nuclear repulsion	5900189.82604
FMO2-HF: Total energy	-145186.069085
FMO2-MP2: Total energy	-145595.6457

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:8:ASN)

Summations of interaction energy for fragment #1(A:8:ASN)

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.
-53.301	-68.806	55.101	-23.02	-16.577	-0.048

Interaction energy analysis for fragmet #1(A:8:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.007

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	10	ASP	-1	-0.953	-0.974	3.853	0.719	2.242	-0.004	-0.544	-0.976	0.002
4	A	11	LEU	0	-0.005	0.001	2.897	-2.741	-1.386	0.239	-0.420	-1.173	0.001
5	A	12	TRP	0	0.009	0.005	3.859	-0.842	-0.343	0.001	-0.224	-0.277	0.000
6	A	13	HIS	0	-0.042	-0.036	5.140	0.276	0.391	-0.001	-0.004	-0.109	0.000
7	A	14	GLN	0	0.021	0.016	7.679	0.070	0.070	0.000	0.000	0.000	0.000
8	A	15	TRP	0	-0.012	-0.020	7.532	-0.114	-0.114	0.000	0.000	0.000	0.000
9	A	16	LYS	1	0.877	0.943	9.054	1.359	1.359	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.921	0.981	10.033	-0.522	-0.522	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.041	0.002	12.487	0.055	0.055	0.000	0.000	0.000	0.000
12	A	19	TYR	0	-0.018	-0.023	12.207	0.022	0.022	0.000	0.000	0.000	0.000
13	A	20	ASN	0	0.028	0.023	15.221	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	21	LYS	1	0.832	0.958	12.910	0.822	0.822	0.000	0.000	0.000	0.000
15	A	22	GLU	-1	-0.915	-0.962	14.443	-0.338	-0.338	0.000	0.000	0.000	0.000
16	A	23	TYR	0	-0.099	-0.104	11.250	-0.094	-0.094	0.000	0.000	0.000	0.000
17	A	24	ASN	0	0.047	0.033	16.232	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.002	-0.022	16.633	-0.116	-0.116	0.000	0.000	0.000	0.000
19	A	26	ALA	0	-0.054	-0.028	17.050	-0.095	-0.095	0.000	0.000	0.000	0.000
20	A	27	ASP	-1	-0.797	-0.899	16.246	-1.013	-1.013	0.000	0.000	0.000	0.000
21	A	28	ASP	-1	-0.810	-0.910	10.769	-2.082	-2.082	0.000	0.000	0.000	0.000
22	A	29	GLN	0	0.019	0.000	8.297	0.033	0.033	0.000	0.000	0.000	0.000
23	A	30	HIS	0	0.027	0.040	10.904	-0.557	-0.557	0.000	0.000	0.000	0.000
24	A	31	ARG	1	0.803	0.890	11.630	1.154	1.154	0.000	0.000	0.000	0.000
25	A	32	ARG	1	0.784	0.878	2.251	7.869	8.701	0.659	-0.507	-0.985	-0.001
26	A	33	ASN	0	-0.034	-0.008	6.792	-1.856	-1.856	0.000	0.000	0.000	0.000
27	A	34	ILE	0	0.046	0.024	8.097	-0.469	-0.469	0.000	0.000	0.000	0.000
28	A	35	TRP	0	0.033	0.014	2.077	-0.539	-0.089	1.728	-0.744	-1.433	-0.001
29	A	36	GLU	-1	-0.781	-0.854	1.788	-40.327	-43.644	14.795	-5.955	-5.524	-0.075
30	A	37	LYS	1	0.893	0.966	4.596	2.043	2.106	-0.001	-0.002	-0.060	0.000
31	A	38	ASN	0	0.016	-0.021	7.659	0.609	0.609	0.000	0.000	0.000	0.000
32	A	39	VAL	0	0.030	0.018	3.288	0.509	1.013	0.052	-0.163	-0.393	0.001
33	A	40	LYS	1	0.899	0.971	5.625	3.894	3.894	0.000	0.000	0.000	0.000
34	A	41	HIS	0	-0.012	0.016	6.187	0.888	0.888	0.000	0.000	0.000	0.000
35	A	42	ILE	0	0.004	-0.002	8.241	0.503	0.503	0.000	0.000	0.000	0.000
36	A	43	GLN	0	-0.029	-0.013	4.089	-2.855	-2.667	-0.001	-0.042	-0.145	0.000
37	A	44	GLU	-1	-0.799	-0.890	8.441	-1.278	-1.278	0.000	0.000	0.000	0.000
38	A	45	HIS	0	-0.004	0.011	10.968	0.163	0.163	0.000	0.000	0.000	0.000
39	A	46	ASN	0	0.024	-0.015	11.721	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	47	LEU	0	0.000	0.012	11.231	0.109	0.109	0.000	0.000	0.000	0.000
41	A	48	ARG	1	0.955	0.977	14.372	0.459	0.459	0.000	0.000	0.000	0.000
42	A	49	HIS	0	-0.012	-0.003	16.679	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	50	ASP	-1	-0.864	-0.909	16.746	0.615	0.615	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.065	-0.023	18.786	0.008	0.008	0.000	0.000	0.000	0.000
45	A	52	GLY	0	-0.006	0.021	21.068	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	53	LEU	0	-0.063	-0.034	19.861	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	54	VAL	0	0.006	0.009	18.142	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	55	THR	0	0.003	-0.014	21.541	0.039	0.039	0.000	0.000	0.000	0.000
49	A	56	TYR	0	-0.049	-0.041	18.088	0.052	0.052	0.000	0.000	0.000	0.000
50	A	57	THR	0	0.055	0.049	15.493	-0.050	-0.050	0.000	0.000	0.000	0.000
51	A	58	LEU	0	0.029	0.013	12.748	-0.052	-0.052	0.000	0.000	0.000	0.000
52	A	59	GLY	0	-0.012	-0.019	11.892	0.234	0.234	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.000	0.009	7.550	-0.243	-0.243	0.000	0.000	0.000	0.000
54	A	61	ASN	0	0.024	0.009	11.476	0.087	0.087	0.000	0.000	0.000	0.000
55	A	62	GLN	0	0.085	0.031	12.845	-0.162	-0.162	0.000	0.000	0.000	0.000
56	A	63	PHE	0	-0.029	-0.023	14.965	-0.072	-0.072	0.000	0.000	0.000	0.000
57	A	64	THR	0	0.003	0.011	8.556	0.013	0.013	0.000	0.000	0.000	0.000
58	A	65	ASP	-1	-0.694	-0.780	10.358	-1.865	-1.865	0.000	0.000	0.000	0.000
59	A	66	MET	0	-0.015	0.027	11.511	0.068	0.068	0.000	0.000	0.000	0.000
60	A	67	THR	0	-0.018	-0.018	13.809	-0.120	-0.120	0.000	0.000	0.000	0.000
61	A	68	PHE	0	0.046	0.003	15.547	0.131	0.131	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.837	-0.887	18.031	-0.845	-0.845	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.711	-0.827	17.277	-1.006	-1.006	0.000	0.000	0.000	0.000
64	A	71	PHE	0	0.056	0.009	18.582	0.091	0.091	0.000	0.000	0.000	0.000
65	A	72	LYS	1	0.912	0.956	20.549	0.597	0.597	0.000	0.000	0.000	0.000
66	A	73	ALA	0	0.002	0.011	23.360	0.058	0.058	0.000	0.000	0.000	0.000
67	A	74	LYS	1	0.895	0.968	21.682	0.653	0.653	0.000	0.000	0.000	0.000
68	A	75	TYR	0	-0.027	-0.018	22.688	0.047	0.047	0.000	0.000	0.000	0.000
69	A	76	LEU	0	-0.044	0.014	23.424	0.036	0.036	0.000	0.000	0.000	0.000
70	A	77	THR	0	-0.053	-0.023	27.386	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.838	-0.932	30.831	-0.326	-0.326	0.000	0.000	0.000	0.000
72	A	79	MET	0	-0.053	0.002	33.143	0.010	0.010	0.000	0.000	0.000	0.000
73	A	80	SER	0	-0.021	0.000	35.524	0.018	0.018	0.000	0.000	0.000	0.000
74	A	81	ARG	1	0.964	0.961	37.860	0.200	0.200	0.000	0.000	0.000	0.000
75	A	82	ALA	0	0.048	0.025	40.873	0.007	0.007	0.000	0.000	0.000	0.000
76	A	83	SER	0	-0.002	-0.007	43.543	0.009	0.009	0.000	0.000	0.000	0.000
77	A	84	ASP	-1	-0.717	-0.838	40.621	-0.164	-0.164	0.000	0.000	0.000	0.000
78	A	85	ILE	0	-0.015	0.022	44.144	0.007	0.007	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.005	0.018	45.974	0.008	0.008	0.000	0.000	0.000	0.000
80	A	87	SER	0	-0.027	-0.022	46.164	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	88	HIS	0	0.048	0.025	47.611	0.007	0.007	0.000	0.000	0.000	0.000
82	A	89	GLY	0	-0.009	0.006	48.516	0.004	0.004	0.000	0.000	0.000	0.000
83	A	90	VAL	0	-0.048	-0.021	49.407	0.001	0.001	0.000	0.000	0.000	0.000
84	A	91	PRO	0	0.024	0.025	47.811	0.000	0.000	0.000	0.000	0.000	0.000
85	A	92	TYR	0	-0.043	-0.012	46.096	0.007	0.007	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.900	-0.972	47.521	-0.070	-0.070	0.000	0.000	0.000	0.000
87	A	94	ALA	0	-0.017	-0.007	49.668	0.005	0.005	0.000	0.000	0.000	0.000
88	A	95	ASN	0	-0.002	0.002	52.432	0.003	0.003	0.000	0.000	0.000	0.000
89	A	96	ASN	0	0.036	0.022	48.997	0.002	0.002	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.849	0.912	48.550	0.048	0.048	0.000	0.000	0.000	0.000
91	A	98	ALA	0	-0.032	-0.020	49.481	0.002	0.002	0.000	0.000	0.000	0.000
92	A	99	VAL	0	0.000	0.021	44.386	0.003	0.003	0.000	0.000	0.000	0.000
93	A	100	PRO	0	0.060	0.034	43.397	0.001	0.001	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.904	-0.939	41.620	0.015	0.015	0.000	0.000	0.000	0.000
95	A	102	LYS	1	0.957	0.986	37.722	-0.066	-0.066	0.000	0.000	0.000	0.000
96	A	103	ILE	0	0.008	0.006	38.249	0.003	0.003	0.000	0.000	0.000	0.000
97	A	104	ASP	-1	-0.694	-0.823	34.110	0.030	0.030	0.000	0.000	0.000	0.000
98	A	105	TRP	0	-0.002	-0.007	37.157	0.011	0.011	0.000	0.000	0.000	0.000
99	A	106	ARG	1	0.819	0.882	29.454	-0.043	-0.043	0.000	0.000	0.000	0.000
100	A	107	GLU	-1	-0.846	-0.881	36.605	0.069	0.069	0.000	0.000	0.000	0.000
101	A	108	SER	0	-0.019	0.006	38.958	0.004	0.004	0.000	0.000	0.000	0.000
102	A	109	GLY	0	-0.006	0.025	39.505	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	110	TYR	0	-0.041	-0.024	40.202	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	111	VAL	0	-0.015	-0.007	34.003	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	112	THR	0	0.015	0.000	34.739	0.011	0.011	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.742	-0.853	29.151	0.044	0.044	0.000	0.000	0.000	0.000
107	A	114	VAL	0	-0.071	-0.036	25.709	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	115	LYS	1	0.809	0.922	28.159	0.088	0.088	0.000	0.000	0.000	0.000
109	A	116	ASP	-1	-0.750	-0.862	23.053	-0.260	-0.260	0.000	0.000	0.000	0.000
110	A	117	GLN	0	0.017	0.011	25.622	0.032	0.032	0.000	0.000	0.000	0.000
111	A	118	GLY	0	0.042	0.047	23.923	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	119	ASN	0	0.009	-0.006	23.796	-0.076	-0.076	0.000	0.000	0.000	0.000
113	A	163	CYS	0	-0.024	-0.022	24.950	0.016	0.016	0.000	0.000	0.000	0.000
114	A	121	GLY	0	0.062	0.060	27.431	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	122	SER	0	-0.013	-0.032	28.890	0.013	0.013	0.000	0.000	0.000	0.000
116	A	123	GLY	0	0.042	0.023	29.901	0.023	0.023	0.000	0.000	0.000	0.000
117	A	124	TRP	0	0.020	0.003	30.599	0.034	0.034	0.000	0.000	0.000	0.000
118	A	125	ALA	0	-0.005	0.006	33.780	0.020	0.020	0.000	0.000	0.000	0.000
119	A	126	PHE	0	0.032	0.008	30.582	0.018	0.018	0.000	0.000	0.000	0.000
120	A	127	SER	0	-0.046	-0.002	33.421	0.020	0.020	0.000	0.000	0.000	0.000
121	A	128	THR	0	0.003	-0.019	34.795	0.015	0.015	0.000	0.000	0.000	0.000
122	A	129	THR	0	0.004	-0.027	35.517	0.010	0.010	0.000	0.000	0.000	0.000
123	A	130	GLY	0	0.053	0.041	35.821	0.013	0.013	0.000	0.000	0.000	0.000
124	A	131	THR	0	-0.045	-0.035	36.710	0.015	0.015	0.000	0.000	0.000	0.000
125	A	132	MET	0	0.015	0.006	39.627	0.009	0.009	0.000	0.000	0.000	0.000
126	A	133	GLU	-1	-0.738	-0.854	36.615	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	134	GLY	0	0.016	0.012	40.290	0.009	0.009	0.000	0.000	0.000	0.000
128	A	135	GLN	0	-0.019	-0.011	41.438	0.010	0.010	0.000	0.000	0.000	0.000
129	A	136	TYR	0	0.020	0.006	44.351	0.003	0.003	0.000	0.000	0.000	0.000
130	A	137	MET	0	-0.032	-0.001	39.044	0.008	0.008	0.000	0.000	0.000	0.000
131	A	138	LYS	1	0.902	0.985	44.780	0.030	0.030	0.000	0.000	0.000	0.000
132	A	139	ASN	0	-0.053	-0.020	46.594	0.007	0.007	0.000	0.000	0.000	0.000
133	A	140	GLU	-1	-0.778	-0.872	48.359	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	141	ARG	1	0.897	0.964	47.783	0.005	0.005	0.000	0.000	0.000	0.000
135	A	142	THR	0	-0.001	0.011	46.515	0.007	0.007	0.000	0.000	0.000	0.000
136	A	143	SER	0	0.044	0.027	41.516	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	144	ILE	0	-0.064	-0.027	41.552	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	145	SER	0	0.032	0.005	35.971	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	146	PHE	0	-0.049	-0.035	38.535	0.001	0.001	0.000	0.000	0.000	0.000
140	A	147	SER	0	-0.016	-0.003	37.500	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	148	GLH	0	0.006	-0.028	33.435	0.001	0.001	0.000	0.000	0.000	0.000
142	A	149	GLN	0	0.007	-0.003	34.353	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	150	GLN	0	0.064	0.034	36.872	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	151	LEU	0	-0.030	-0.012	38.099	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	152	VAL	0	0.025	0.025	34.133	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.687	-0.808	37.425	-0.166	-0.166	0.000	0.000	0.000	0.000
147	A	195	CYS	0	-0.082	-0.015	39.907	0.010	0.010	0.000	0.000	0.000	0.000
148	A	155	SER	0	0.001	-0.007	40.636	0.003	0.003	0.000	0.000	0.000	0.000
149	A	156	ARG	1	0.812	0.866	37.371	0.211	0.211	0.000	0.000	0.000	0.000
150	A	157	PRO	0	-0.034	-0.017	43.014	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	158	TRP	0	-0.038	-0.010	44.981	0.003	0.003	0.000	0.000	0.000	0.000
152	A	159	GLY	0	0.005	0.006	43.367	0.000	0.000	0.000	0.000	0.000	0.000
153	A	160	ASN	0	-0.057	-0.017	38.854	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	161	ASN	0	0.037	0.007	35.479	0.015	0.015	0.000	0.000	0.000	0.000
155	A	162	GLY	0	0.067	0.042	35.655	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	164	GLY	0	0.042	0.026	30.628	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	165	GLY	0	0.026	0.042	32.772	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	166	GLY	0	0.018	-0.007	33.659	0.013	0.013	0.000	0.000	0.000	0.000
159	A	167	LEU	0	-0.019	-0.005	35.910	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	168	MET	0	0.035	0.023	36.066	0.001	0.001	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.734	-0.837	39.577	-0.121	-0.121	0.000	0.000	0.000	0.000
162	A	170	ASN	0	0.033	0.030	41.284	0.014	0.014	0.000	0.000	0.000	0.000
163	A	171	ALA	0	-0.005	-0.003	40.600	0.006	0.006	0.000	0.000	0.000	0.000
164	A	172	TYR	0	0.007	-0.027	41.252	0.010	0.010	0.000	0.000	0.000	0.000
165	A	173	GLN	0	0.077	0.049	45.282	0.010	0.010	0.000	0.000	0.000	0.000
166	A	174	TYR	0	0.000	0.004	44.209	0.006	0.006	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.019	-0.008	42.982	0.006	0.006	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.754	0.883	47.396	0.094	0.094	0.000	0.000	0.000	0.000
169	A	177	GLN	0	-0.001	0.027	50.436	0.005	0.005	0.000	0.000	0.000	0.000
170	A	178	PHE	0	-0.052	-0.020	48.176	0.005	0.005	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.023	0.024	48.309	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	180	LEU	0	-0.016	-0.021	41.136	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.760	-0.877	43.255	-0.071	-0.071	0.000	0.000	0.000	0.000
174	A	182	THR	0	0.014	-0.014	41.656	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.730	-0.815	34.935	-0.102	-0.102	0.000	0.000	0.000	0.000
176	A	184	SER	0	-0.008	0.024	38.588	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	185	SER	0	0.048	0.066	40.411	0.002	0.002	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.048	-0.014	39.351	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	187	PRO	0	0.036	0.047	35.784	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	188	TYR	0	-0.008	-0.031	28.817	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	189	THR	0	-0.018	-0.009	31.942	0.001	0.001	0.000	0.000	0.000	0.000
182	A	190	ALA	0	-0.030	-0.010	28.283	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	191	VAL	0	0.035	0.029	29.961	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.769	-0.808	32.506	-0.192	-0.192	0.000	0.000	0.000	0.000
185	A	193	GLY	0	0.009	-0.003	35.709	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	194	GLN	0	-0.006	0.055	38.757	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	196	ARG	1	0.819	0.865	38.557	0.120	0.120	0.000	0.000	0.000	0.000
188	A	197	TYR	0	0.019	-0.001	44.880	0.008	0.008	0.000	0.000	0.000	0.000
189	A	198	ASN	0	0.026	0.030	46.676	0.003	0.003	0.000	0.000	0.000	0.000
190	A	199	LYS	1	0.972	0.984	49.194	0.058	0.058	0.000	0.000	0.000	0.000
191	A	200	GLN	0	-0.002	-0.011	51.652	0.006	0.006	0.000	0.000	0.000	0.000
192	A	201	LEU	0	-0.008	0.024	46.456	0.005	0.005	0.000	0.000	0.000	0.000
193	A	202	GLY	0	-0.020	0.012	47.493	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	203	VAL	0	0.022	0.015	46.406	0.005	0.005	0.000	0.000	0.000	0.000
195	A	204	ALA	0	0.004	0.008	46.127	0.005	0.005	0.000	0.000	0.000	0.000
196	A	205	LYS	1	0.924	0.985	47.809	0.046	0.046	0.000	0.000	0.000	0.000
197	A	206	VAL	0	0.014	0.005	46.020	0.004	0.004	0.000	0.000	0.000	0.000
198	A	207	THR	0	0.001	-0.012	49.162	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	208	GLY	0	0.013	0.015	50.478	0.000	0.000	0.000	0.000	0.000	0.000
200	A	209	PHE	0	-0.040	-0.006	45.730	0.001	0.001	0.000	0.000	0.000	0.000
201	A	210	TYR	0	0.019	0.001	46.032	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	211	THR	0	-0.039	-0.043	43.914	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	212	VAL	0	-0.024	-0.003	41.425	0.007	0.007	0.000	0.000	0.000	0.000
204	A	213	HIS	1	0.750	0.831	41.009	0.123	0.123	0.000	0.000	0.000	0.000
205	A	214	SER	0	0.006	0.012	42.057	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	215	GLY	0	0.049	0.038	39.132	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	216	SER	0	-0.007	0.018	39.658	0.003	0.003	0.000	0.000	0.000	0.000
208	A	217	GLU	-1	-0.667	-0.857	35.292	-0.103	-0.103	0.000	0.000	0.000	0.000
209	A	218	VAL	0	-0.009	0.002	39.528	0.008	0.008	0.000	0.000	0.000	0.000
210	A	219	GLU	-1	-0.787	-0.861	42.686	-0.077	-0.077	0.000	0.000	0.000	0.000
211	A	220	LEU	0	0.038	0.027	36.468	0.004	0.004	0.000	0.000	0.000	0.000
212	A	221	LYS	1	0.888	0.954	40.081	0.026	0.026	0.000	0.000	0.000	0.000
213	A	222	ASN	0	-0.017	-0.012	41.059	0.011	0.011	0.000	0.000	0.000	0.000
214	A	223	LEU	0	0.033	0.025	41.850	0.004	0.004	0.000	0.000	0.000	0.000
215	A	224	VAL	0	0.005	-0.004	38.117	0.004	0.004	0.000	0.000	0.000	0.000
216	A	225	GLY	0	0.002	0.005	41.326	0.007	0.007	0.000	0.000	0.000	0.000
217	A	226	ALA	0	-0.027	-0.005	43.184	0.008	0.008	0.000	0.000	0.000	0.000
218	A	227	GLU	-1	-0.823	-0.925	44.893	-0.034	-0.034	0.000	0.000	0.000	0.000
219	A	228	GLY	0	0.016	0.024	42.183	0.002	0.002	0.000	0.000	0.000	0.000
220	A	229	PRO	0	-0.031	-0.017	37.201	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	230	ALA	0	0.036	0.047	37.959	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	231	ALA	0	0.016	0.021	36.371	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	232	VAL	0	-0.034	-0.017	32.673	0.003	0.003	0.000	0.000	0.000	0.000
224	A	233	ALA	0	0.021	0.009	32.437	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	234	VAL	0	-0.006	-0.010	27.781	0.012	0.012	0.000	0.000	0.000	0.000
226	A	235	ASP	-1	-0.730	-0.840	27.570	-0.390	-0.390	0.000	0.000	0.000	0.000
227	A	236	VAL	0	-0.003	0.009	22.752	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	237	GLU	-1	-0.652	-0.770	21.826	-0.455	-0.455	0.000	0.000	0.000	0.000
229	A	238	SER	0	0.037	-0.001	15.964	-0.033	-0.033	0.000	0.000	0.000	0.000
230	A	239	ASP	-1	-0.745	-0.826	16.386	-0.699	-0.699	0.000	0.000	0.000	0.000
231	A	240	PHE	0	-0.022	-0.011	17.826	0.068	0.068	0.000	0.000	0.000	0.000
232	A	241	MET	0	-0.007	0.011	14.707	0.075	0.075	0.000	0.000	0.000	0.000
233	A	242	MET	0	-0.004	0.003	12.695	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	243	TYR	0	0.005	0.009	15.277	0.097	0.097	0.000	0.000	0.000	0.000
235	A	244	ARG	1	0.816	0.931	14.486	-0.087	-0.087	0.000	0.000	0.000	0.000
236	A	245	SER	0	-0.027	-0.026	17.634	0.071	0.071	0.000	0.000	0.000	0.000
237	A	246	GLY	0	0.055	0.039	20.286	-0.030	-0.030	0.000	0.000	0.000	0.000
238	A	247	ILE	0	-0.011	0.010	22.877	-0.025	-0.025	0.000	0.000	0.000	0.000
239	A	248	TYR	0	0.010	-0.020	20.681	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	249	GLN	0	-0.064	-0.057	23.482	0.006	0.006	0.000	0.000	0.000	0.000
241	A	250	SER	0	0.015	-0.033	23.485	-0.024	-0.024	0.000	0.000	0.000	0.000
242	A	251	GLN	0	0.034	0.017	23.970	0.043	0.043	0.000	0.000	0.000	0.000
243	A	252	THR	0	-0.051	-0.035	24.451	0.001	0.001	0.000	0.000	0.000	0.000
244	A	253	CYS	0	-0.149	0.010	26.565	0.001	0.001	0.000	0.000	0.000	0.000
245	A	254	SER	0	0.062	0.017	27.973	0.027	0.027	0.000	0.000	0.000	0.000
246	A	255	PRO	0	-0.027	-0.011	31.544	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	256	LEU	0	-0.005	-0.018	34.115	0.010	0.010	0.000	0.000	0.000	0.000
248	A	257	ARG	1	0.798	0.909	26.640	0.400	0.400	0.000	0.000	0.000	0.000
249	A	258	VAL	0	-0.058	-0.018	30.589	-0.022	-0.022	0.000	0.000	0.000	0.000
250	A	259	ASN	0	0.061	0.021	26.624	0.016	0.016	0.000	0.000	0.000	0.000
251	A	260	HIS	0	0.038	0.024	26.991	-0.034	-0.034	0.000	0.000	0.000	0.000
252	A	261	ALA	0	0.005	0.024	29.513	0.015	0.015	0.000	0.000	0.000	0.000
253	A	262	VAL	0	-0.030	0.000	27.885	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	263	LEU	0	0.014	0.024	31.234	0.006	0.006	0.000	0.000	0.000	0.000
255	A	264	ALA	0	0.006	0.008	32.572	0.006	0.006	0.000	0.000	0.000	0.000
256	A	265	VAL	0	0.037	0.001	32.818	0.005	0.005	0.000	0.000	0.000	0.000
257	A	266	GLY	0	0.027	0.005	35.047	0.013	0.013	0.000	0.000	0.000	0.000
258	A	267	TYR	0	-0.093	-0.047	34.526	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	268	GLY	0	0.042	0.025	34.627	0.011	0.011	0.000	0.000	0.000	0.000
260	A	269	THR	0	-0.031	-0.006	33.883	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	270	GLN	0	0.039	0.026	27.689	0.000	0.000	0.000	0.000	0.000	0.000
262	A	271	GLY	0	0.021	0.028	31.660	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	272	GLY	0	0.007	-0.010	32.747	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	273	THR	0	-0.039	-0.013	29.381	-0.017	-0.017	0.000	0.000	0.000	0.000
265	A	274	ASP	-1	-0.740	-0.835	32.402	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	275	TYR	0	-0.001	-0.017	29.999	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	276	TRP	0	0.008	-0.006	31.192	0.015	0.015	0.000	0.000	0.000	0.000
268	A	277	ILE	0	-0.025	-0.015	30.250	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	278	VAL	0	-0.012	-0.007	28.562	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	279	LYS	1	0.827	0.936	28.255	0.061	0.061	0.000	0.000	0.000	0.000
271	A	280	ASN	0	0.039	0.037	24.030	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	281	SER	0	0.040	0.018	26.918	0.032	0.032	0.000	0.000	0.000	0.000
273	A	282	TRP	0	-0.025	-0.011	21.425	-0.045	-0.045	0.000	0.000	0.000	0.000
274	A	283	GLY	0	0.063	0.042	21.673	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	284	LEU	0	0.010	-0.014	22.885	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	285	SER	0	-0.001	0.015	17.259	0.054	0.054	0.000	0.000	0.000	0.000
277	A	286	TRP	0	-0.013	0.016	17.621	0.045	0.045	0.000	0.000	0.000	0.000
278	A	287	GLY	0	0.001	0.015	18.946	0.037	0.037	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.702	-0.835	20.384	0.150	0.150	0.000	0.000	0.000	0.000
280	A	289	ARG	1	0.900	0.930	22.291	-0.187	-0.187	0.000	0.000	0.000	0.000
281	A	290	GLY	0	0.045	0.035	22.989	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	291	TYR	0	-0.020	0.008	24.490	-0.035	-0.035	0.000	0.000	0.000	0.000
283	A	292	ILE	0	0.008	0.004	22.911	0.005	0.005	0.000	0.000	0.000	0.000
284	A	293	ARG	1	0.779	0.887	24.972	-0.062	-0.062	0.000	0.000	0.000	0.000
285	A	294	MET	0	0.008	0.024	25.892	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	295	VAL	0	0.028	0.012	27.944	0.020	0.020	0.000	0.000	0.000	0.000
287	A	296	ARG	1	0.764	0.890	29.859	0.016	0.016	0.000	0.000	0.000	0.000
288	A	297	ASN	0	-0.019	-0.013	33.618	0.000	0.000	0.000	0.000	0.000	0.000
289	A	298	ARG	1	0.887	0.959	29.619	0.118	0.118	0.000	0.000	0.000	0.000
290	A	299	GLY	0	0.042	0.028	33.056	-0.016	-0.016	0.000	0.000	0.000	0.000
291	A	300	ASN	0	0.010	0.011	34.825	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	301	MET	0	-0.015	0.032	28.569	-0.026	-0.026	0.000	0.000	0.000	0.000
293	A	302	CYS	0	-0.011	-0.046	27.411	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	303	GLY	0	0.122	0.049	30.056	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	304	ILE	0	-0.019	0.013	31.572	0.005	0.005	0.000	0.000	0.000	0.000
296	A	305	ALA	0	0.019	0.007	33.929	0.009	0.009	0.000	0.000	0.000	0.000
297	A	306	SER	0	-0.025	-0.019	36.362	0.010	0.010	0.000	0.000	0.000	0.000
298	A	307	LEU	0	-0.058	-0.012	36.654	0.000	0.000	0.000	0.000	0.000	0.000
299	A	308	ALA	0	0.022	0.034	38.093	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	309	SER	0	-0.017	-0.022	39.193	0.005	0.005	0.000	0.000	0.000	0.000
301	A	310	LEU	0	-0.025	-0.012	40.752	0.000	0.000	0.000	0.000	0.000	0.000
302	A	311	PRO	0	-0.014	0.009	42.748	0.002	0.002	0.000	0.000	0.000	0.000
303	A	312	MET	0	-0.015	0.008	45.854	0.008	0.008	0.000	0.000	0.000	0.000
304	A	313	VAL	0	0.017	-0.001	45.480	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	314	ALA	0	-0.038	0.002	48.884	0.006	0.006	0.000	0.000	0.000	0.000
306	A	315	ARG	1	0.988	0.992	50.651	0.020	0.020	0.000	0.000	0.000	0.000
307	A	316	PHE	0	-0.083	-0.053	50.766	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	317	PRO	-1	-0.926	-0.931	52.561	-0.034	-0.034	0.000	0.000	0.000	0.000
309	A	318	HOH	0	-0.028	-0.007	28.150	0.014	0.014	0.000	0.000	0.000	0.000
310	A	319	HOH	0	-0.001	-0.005	39.996	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	320	HOH	0	-0.015	-0.009	36.890	0.002	0.002	0.000	0.000	0.000	0.000
312	A	321	HOH	0	0.014	0.009	17.094	0.048	0.048	0.000	0.000	0.000	0.000
313	A	323	HOH	0	-0.019	-0.016	30.323	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	325	HOH	0	-0.011	-0.012	29.354	0.011	0.011	0.000	0.000	0.000	0.000
315	A	326	HOH	0	-0.011	-0.012	26.386	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	327	HOH	0	-0.031	-0.022	35.831	0.002	0.002	0.000	0.000	0.000	0.000
317	A	328	HOH	0	-0.027	-0.019	38.944	0.004	0.004	0.000	0.000	0.000	0.000
318	A	329	HOH	0	-0.026	-0.018	30.740	0.007	0.007	0.000	0.000	0.000	0.000
319	A	330	HOH	0	-0.008	0.001	37.660	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	331	HOH	0	-0.045	-0.033	31.361	0.001	0.001	0.000	0.000	0.000	0.000
321	A	332	HOH	0	-0.022	-0.016	26.564	0.003	0.003	0.000	0.000	0.000	0.000
322	A	333	HOH	0	-0.026	-0.032	35.894	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	334	HOH	0	-0.036	-0.028	45.726	0.002	0.002	0.000	0.000	0.000	0.000
324	A	335	HOH	0	-0.015	-0.019	39.704	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	336	HOH	0	-0.024	-0.019	21.699	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	337	HOH	0	0.001	-0.004	37.699	0.000	0.000	0.000	0.000	0.000	0.000
327	A	338	HOH	0	0.003	-0.005	27.896	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	339	HOH	0	0.030	0.022	33.774	0.001	0.001	0.000	0.000	0.000	0.000
329	A	340	HOH	0	0.009	-0.001	35.005	0.001	0.001	0.000	0.000	0.000	0.000
330	A	341	HOH	0	-0.024	-0.032	45.636	0.001	0.001	0.000	0.000	0.000	0.000
331	A	342	HOH	0	-0.010	-0.020	39.234	0.004	0.004	0.000	0.000	0.000	0.000
332	A	343	HOH	0	-0.050	-0.048	16.249	-0.036	-0.036	0.000	0.000	0.000	0.000
333	A	344	HOH	0	-0.011	-0.008	38.826	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	345	HOH	0	-0.026	-0.015	27.198	0.011	0.011	0.000	0.000	0.000	0.000
335	A	346	HOH	0	-0.001	-0.020	32.580	0.008	0.008	0.000	0.000	0.000	0.000
336	A	348	HOH	0	-0.012	-0.018	28.628	0.009	0.009	0.000	0.000	0.000	0.000
337	A	349	HOH	0	-0.012	-0.013	32.528	0.002	0.002	0.000	0.000	0.000	0.000
338	A	350	HOH	0	-0.008	-0.016	31.582	0.001	0.001	0.000	0.000	0.000	0.000
339	A	351	HOH	0	-0.071	-0.052	48.670	0.001	0.001	0.000	0.000	0.000	0.000
340	A	352	HOH	0	-0.014	-0.013	33.857	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	353	HOH	0	-0.021	-0.012	28.842	0.003	0.003	0.000	0.000	0.000	0.000
342	A	354	HOH	0	-0.011	-0.015	33.663	0.001	0.001	0.000	0.000	0.000	0.000
343	A	355	HOH	0	0.009	0.003	42.195	0.001	0.001	0.000	0.000	0.000	0.000
344	A	357	HOH	0	-0.019	-0.030	14.434	0.063	0.063	0.000	0.000	0.000	0.000
345	A	358	HOH	0	0.016	0.014	23.448	0.004	0.004	0.000	0.000	0.000	0.000
346	A	359	HOH	0	-0.009	-0.013	34.733	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	361	HOH	0	-0.006	-0.011	41.121	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	362	HOH	0	-0.003	-0.001	23.162	0.014	0.014	0.000	0.000	0.000	0.000
349	A	363	HOH	0	0.002	-0.002	36.742	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	364	HOH	0	-0.022	-0.020	39.319	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	365	HOH	0	-0.002	-0.013	29.298	0.002	0.002	0.000	0.000	0.000	0.000
352	A	366	HOH	0	0.012	-0.009	14.454	-0.031	-0.031	0.000	0.000	0.000	0.000
353	A	367	HOH	0	-0.029	-0.028	32.536	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	368	HOH	0	0.010	0.004	18.856	-0.014	-0.014	0.000	0.000	0.000	0.000
355	A	369	HOH	0	0.003	-0.006	15.710	0.003	0.003	0.000	0.000	0.000	0.000
356	A	370	HOH	0	-0.036	-0.034	46.018	0.003	0.003	0.000	0.000	0.000	0.000
357	A	371	HOH	0	-0.021	-0.013	23.896	-0.016	-0.016	0.000	0.000	0.000	0.000
358	A	372	HOH	0	0.021	0.007	26.664	0.006	0.006	0.000	0.000	0.000	0.000
359	A	373	HOH	0	-0.037	-0.036	21.200	0.019	0.019	0.000	0.000	0.000	0.000
360	A	374	HOH	0	0.024	0.021	44.544	0.000	0.000	0.000	0.000	0.000	0.000
361	A	375	HOH	0	-0.033	-0.022	20.555	0.001	0.001	0.000	0.000	0.000	0.000
362	A	376	HOH	0	-0.015	-0.017	31.217	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	377	HOH	0	0.016	0.013	10.430	-0.168	-0.168	0.000	0.000	0.000	0.000
364	A	378	HOH	0	-0.013	-0.008	50.597	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	379	HOH	0	-0.005	-0.008	20.038	0.020	0.020	0.000	0.000	0.000	0.000
366	A	381	HOH	0	0.035	0.025	42.335	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	382	HOH	0	0.040	0.035	47.446	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	383	HOH	0	0.033	0.027	41.181	0.002	0.002	0.000	0.000	0.000	0.000
369	A	384	HOH	0	0.035	0.021	21.000	-0.018	-0.018	0.000	0.000	0.000	0.000
370	A	385	HOH	0	-0.036	-0.025	23.662	0.019	0.019	0.000	0.000	0.000	0.000
371	A	386	HOH	0	-0.003	-0.003	35.302	0.006	0.006	0.000	0.000	0.000	0.000
372	A	387	HOH	0	0.027	0.019	25.274	-0.012	-0.012	0.000	0.000	0.000	0.000
373	A	389	HOH	0	0.016	0.009	19.294	0.019	0.019	0.000	0.000	0.000	0.000
374	A	390	HOH	0	0.024	0.020	37.933	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	393	HOH	0	0.003	-0.006	39.673	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	394	HOH	0	-0.012	-0.010	41.751	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	395	HOH	0	-0.033	-0.044	42.881	0.003	0.003	0.000	0.000	0.000	0.000
378	A	396	HOH	0	-0.063	-0.047	33.851	0.001	0.001	0.000	0.000	0.000	0.000
379	A	397	HOH	0	-0.056	-0.039	24.886	-0.014	-0.014	0.000	0.000	0.000	0.000
380	A	398	HOH	0	-0.002	-0.011	47.367	0.001	0.001	0.000	0.000	0.000	0.000
381	A	402	HOH	0	0.017	-0.006	34.470	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	403	HOH	0	0.040	0.021	50.956	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	404	HOH	0	-0.029	-0.032	9.171	0.047	0.047	0.000	0.000	0.000	0.000
384	A	406	HOH	0	0.018	0.021	33.597	0.009	0.009	0.000	0.000	0.000	0.000
385	A	407	HOH	0	-0.023	-0.041	21.006	0.011	0.011	0.000	0.000	0.000	0.000
386	A	408	HOH	0	0.017	0.034	12.013	-0.022	-0.022	0.000	0.000	0.000	0.000
387	A	409	HOH	0	-0.024	-0.016	35.205	-0.007	-0.007	0.000	0.000	0.000	0.000
388	A	412	HOH	0	-0.008	-0.022	28.123	0.010	0.010	0.000	0.000	0.000	0.000
389	A	413	HOH	0	-0.025	-0.010	37.543	0.005	0.005	0.000	0.000	0.000	0.000
390	A	414	HOH	0	-0.020	-0.019	30.522	0.008	0.008	0.000	0.000	0.000	0.000
391	A	416	HOH	0	-0.037	-0.024	42.271	0.003	0.003	0.000	0.000	0.000	0.000
392	A	417	HOH	0	0.025	0.005	53.243	0.001	0.001	0.000	0.000	0.000	0.000
393	A	418	HOH	0	-0.026	-0.033	39.766	0.002	0.002	0.000	0.000	0.000	0.000
394	A	419	HOH	0	-0.025	-0.065	39.398	0.000	0.000	0.000	0.000	0.000	0.000
395	A	420	HOH	0	-0.033	-0.027	24.437	0.010	0.010	0.000	0.000	0.000	0.000
396	A	421	HOH	0	0.019	0.016	34.936	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	423	HOH	0	0.037	0.035	21.456	-0.020	-0.020	0.000	0.000	0.000	0.000
398	A	424	HOH	0	-0.021	-0.021	18.509	-0.039	-0.039	0.000	0.000	0.000	0.000
399	A	426	HOH	0	-0.044	-0.031	50.102	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	427	HOH	0	-0.014	-0.009	42.470	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	428	HOH	0	-0.050	-0.041	17.064	0.029	0.029	0.000	0.000	0.000	0.000
402	A	429	HOH	0	0.007	0.004	39.639	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	430	HOH	0	-0.004	-0.013	45.363	0.003	0.003	0.000	0.000	0.000	0.000
404	A	432	HOH	0	-0.053	-0.041	39.501	0.003	0.003	0.000	0.000	0.000	0.000
405	A	433	HOH	0	0.008	0.011	14.816	-0.010	-0.010	0.000	0.000	0.000	0.000
406	A	435	HOH	0	0.019	0.014	34.406	0.006	0.006	0.000	0.000	0.000	0.000
407	A	436	HOH	0	-0.016	-0.038	22.630	0.017	0.017	0.000	0.000	0.000	0.000
408	A	437	HOH	0	-0.023	-0.016	27.557	0.001	0.001	0.000	0.000	0.000	0.000
409	A	438	HOH	0	-0.069	-0.049	52.668	0.002	0.002	0.000	0.000	0.000	0.000
410	A	439	HOH	0	-0.092	-0.071	40.878	0.001	0.001	0.000	0.000	0.000	0.000
411	A	440	HOH	0	0.000	-0.018	45.191	0.003	0.003	0.000	0.000	0.000	0.000
412	A	441	HOH	0	0.027	0.015	12.359	0.097	0.097	0.000	0.000	0.000	0.000
413	A	442	HOH	0	-0.062	-0.057	30.223	0.001	0.001	0.000	0.000	0.000	0.000
414	A	443	HOH	0	0.026	0.021	51.388	0.001	0.001	0.000	0.000	0.000	0.000
415	A	444	HOH	0	0.072	0.079	45.577	0.002	0.002	0.000	0.000	0.000	0.000
416	A	448	HOH	0	-0.035	-0.028	2.333	0.380	1.569	0.368	-0.871	-0.686	-0.004
417	A	449	HOH	0	-0.031	-0.017	44.705	0.002	0.002	0.000	0.000	0.000	0.000
418	A	450	HOH	0	-0.044	-0.057	11.617	0.136	0.136	0.000	0.000	0.000	0.000
419	A	451	HOH	0	-0.010	0.005	28.014	0.016	0.016	0.000	0.000	0.000	0.000
420	A	452	HOH	0	0.032	0.022	33.285	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	453	HOH	0	-0.022	-0.014	10.411	0.117	0.117	0.000	0.000	0.000	0.000
422	A	455	HOH	0	-0.032	-0.027	23.114	0.010	0.010	0.000	0.000	0.000	0.000
423	A	457	HOH	0	-0.034	-0.035	43.353	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	458	HOH	0	-0.003	0.004	40.402	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	460	HOH	0	-0.022	-0.018	10.750	-0.169	-0.169	0.000	0.000	0.000	0.000
426	A	461	HOH	0	-0.056	-0.030	17.255	0.044	0.044	0.000	0.000	0.000	0.000
427	A	464	HOH	0	0.009	0.007	46.046	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	465	HOH	0	-0.047	-0.041	54.850	0.000	0.000	0.000	0.000	0.000	0.000
429	A	466	HOH	0	-0.036	-0.033	13.381	-0.078	-0.078	0.000	0.000	0.000	0.000
430	A	467	HOH	0	0.023	0.020	43.796	0.004	0.004	0.000	0.000	0.000	0.000
431	A	468	HOH	0	0.003	-0.002	39.142	0.000	0.000	0.000	0.000	0.000	0.000
432	A	469	HOH	0	0.038	0.018	47.998	0.000	0.000	0.000	0.000	0.000	0.000
433	A	470	HOH	0	-0.053	-0.044	44.918	0.000	0.000	0.000	0.000	0.000	0.000
434	A	471	HOH	0	-0.002	-0.016	15.978	0.028	0.028	0.000	0.000	0.000	0.000
435	A	472	HOH	0	-0.014	0.001	43.045	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	473	HOH	0	0.030	0.032	45.659	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	474	HOH	0	-0.034	-0.022	51.909	0.001	0.001	0.000	0.000	0.000	0.000
438	A	475	HOH	0	-0.066	-0.053	37.487	0.002	0.002	0.000	0.000	0.000	0.000
439	A	477	HOH	0	-0.032	-0.020	43.011	0.002	0.002	0.000	0.000	0.000	0.000
440	A	479	HOH	0	0.001	-0.011	52.944	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	480	HOH	0	0.007	-0.004	46.173	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	481	HOH	0	-0.020	-0.040	51.828	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	487	HOH	0	-0.020	-0.016	47.461	0.003	0.003	0.000	0.000	0.000	0.000
444	A	488	HOH	0	-0.027	-0.017	43.595	0.002	0.002	0.000	0.000	0.000	0.000
445	A	489	HOH	0	-0.036	-0.038	2.175	-5.277	-4.194	2.493	-1.866	-1.710	-0.029
446	A	490	HOH	0	-0.014	-0.013	15.709	-0.021	-0.021	0.000	0.000	0.000	0.000
447	A	491	HOH	0	0.011	0.009	33.048	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	492	HOH	0	-0.003	0.003	24.227	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	494	HOH	0	-0.032	-0.021	29.783	0.012	0.012	0.000	0.000	0.000	0.000
450	A	495	HOH	0	-0.034	-0.023	16.047	0.028	0.028	0.000	0.000	0.000	0.000
451	A	496	HOH	0	0.037	0.025	53.666	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	497	HOH	0	0.018	0.004	33.967	-0.006	-0.006	0.000	0.000	0.000	0.000
453	A	498	HOH	0	-0.027	-0.021	31.656	0.002	0.002	0.000	0.000	0.000	0.000
454	A	499	HOH	0	-0.030	-0.016	28.105	-0.007	-0.007	0.000	0.000	0.000	0.000
455	A	500	HOH	0	0.027	0.023	51.881	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	502	HOH	0	-0.038	-0.026	27.138	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	504	HOH	0	-0.007	-0.009	30.578	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	505	HOH	0	-0.016	-0.021	28.895	0.009	0.009	0.000	0.000	0.000	0.000
459	A	507	HOH	0	-0.039	-0.026	34.628	0.000	0.000	0.000	0.000	0.000	0.000
460	A	508	HOH	0	-0.050	-0.035	16.637	0.030	0.030	0.000	0.000	0.000	0.000
461	A	509	HOH	0	-0.014	-0.007	15.037	0.031	0.031	0.000	0.000	0.000	0.000
462	A	512	HOH	0	-0.031	-0.030	50.164	0.001	0.001	0.000	0.000	0.000	0.000
463	A	513	HOH	0	-0.032	-0.044	31.570	0.006	0.006	0.000	0.000	0.000	0.000
464	A	514	HOH	0	0.021	0.022	54.098	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	516	HOH	0	0.013	0.013	21.541	-0.018	-0.018	0.000	0.000	0.000	0.000
466	A	517	HOH	0	-0.076	-0.081	44.887	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	519	HOH	0	-0.023	-0.014	46.302	0.000	0.000	0.000	0.000	0.000	0.000
468	A	521	HOH	0	-0.046	-0.036	48.399	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	522	HOH	0	-0.021	-0.019	41.119	0.004	0.004	0.000	0.000	0.000	0.000
470	A	523	HOH	0	0.024	0.015	37.528	0.000	0.000	0.000	0.000	0.000	0.000
471	A	524	HOH	0	0.029	0.028	13.099	-0.025	-0.025	0.000	0.000	0.000	0.000
472	A	525	HOH	0	0.017	0.023	40.764	0.000	0.000	0.000	0.000	0.000	0.000
473	A	527	HOH	0	-0.060	-0.037	49.525	0.000	0.000	0.000	0.000	0.000	0.000
474	A	528	HOH	0	-0.012	-0.023	15.825	-0.052	-0.052	0.000	0.000	0.000	0.000
475	A	530	HOH	0	0.031	0.026	52.476	0.000	0.000	0.000	0.000	0.000	0.000
476	A	533	HOH	0	0.021	0.029	21.776	0.010	0.010	0.000	0.000	0.000	0.000
477	A	534	HOH	0	-0.034	-0.023	21.593	0.000	0.000	0.000	0.000	0.000	0.000
478	A	538	HOH	0	-0.025	-0.023	50.535	0.000	0.000	0.000	0.000	0.000	0.000
479	A	539	HOH	0	-0.036	-0.036	34.389	0.006	0.006	0.000	0.000	0.000	0.000
480	A	541	HOH	0	-0.048	-0.031	22.352	0.018	0.018	0.000	0.000	0.000	0.000
481	A	543	HOH	0	-0.065	-0.060	12.050	0.094	0.094	0.000	0.000	0.000	0.000
482	A	544	HOH	0	0.028	0.029	34.377	-0.003	-0.003	0.000	0.000	0.000	0.000
483	A	545	HOH	0	-0.023	-0.025	44.281	0.002	0.002	0.000	0.000	0.000	0.000
484	A	547	HOH	0	-0.006	-0.002	49.305	0.001	0.001	0.000	0.000	0.000	0.000
485	A	550	HOH	0	-0.049	-0.035	21.202	0.007	0.007	0.000	0.000	0.000	0.000
486	A	551	HOH	0	0.008	0.011	8.205	-0.261	-0.261	0.000	0.000	0.000	0.000
487	A	554	HOH	0	0.000	-0.005	44.956	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	555	HOH	0	-0.033	-0.023	28.645	-0.005	-0.005	0.000	0.000	0.000	0.000
489	A	560	HOH	0	0.013	0.025	53.146	0.000	0.000	0.000	0.000	0.000	0.000
490	A	562	HOH	0	0.036	0.030	35.608	0.001	0.001	0.000	0.000	0.000	0.000
491	A	564	HOH	0	-0.031	-0.032	44.584	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	571	HOH	0	-0.021	-0.024	29.131	0.005	0.005	0.000	0.000	0.000	0.000
493	A	577	HOH	0	-0.037	-0.037	31.560	0.004	0.004	0.000	0.000	0.000	0.000
494	A	581	HOH	0	-0.029	-0.022	17.523	-0.023	-0.023	0.000	0.000	0.000	0.000
495	A	582	HOH	0	0.016	-0.001	40.408	0.000	0.000	0.000	0.000	0.000	0.000
496	A	583	HOH	0	0.044	0.024	28.354	-0.010	-0.010	0.000	0.000	0.000	0.000
497	A	584	HOH	0	-0.022	-0.013	39.097	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	585	HOH	0	-0.003	-0.013	44.663	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	586	HOH	0	0.005	0.006	2.590	-6.223	-4.698	0.978	-1.294	-1.209	0.010
500	A	587	HOH	0	-0.055	-0.039	15.113	0.042	0.042	0.000	0.000	0.000	0.000
501	A	588	HOH	0	-0.013	-0.006	51.608	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	589	HOH	0	-0.033	-0.041	14.789	0.049	0.049	0.000	0.000	0.000	0.000
503	A	593	HOH	0	0.021	0.014	11.919	-0.042	-0.042	0.000	0.000	0.000	0.000
504	A	599	HOH	0	0.059	0.066	11.721	-0.012	-0.012	0.000	0.000	0.000	0.000
505	A	600	HOH	0	-0.050	-0.067	13.759	-0.038	-0.038	0.000	0.000	0.000	0.000
506	A	601	HOH	0	-0.028	-0.029	39.323	-0.005	-0.005	0.000	0.000	0.000	0.000
507	A	602	HOH	0	0.024	0.016	37.259	0.000	0.000	0.000	0.000	0.000	0.000
508	A	604	HOH	0	-0.020	-0.028	53.739	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	605	HOH	0	-0.038	-0.035	37.764	0.003	0.003	0.000	0.000	0.000	0.000
510	A	606	HOH	0	-0.049	-0.033	20.319	0.029	0.029	0.000	0.000	0.000	0.000
511	A	607	HOH	0	-0.068	-0.045	21.208	-0.011	-0.011	0.000	0.000	0.000	0.000
512	A	608	HOH	0	-0.005	-0.016	20.665	0.032	0.032	0.000	0.000	0.000	0.000
513	A	613	HOH	0	-0.044	-0.034	51.803	0.001	0.001	0.000	0.000	0.000	0.000
514	A	614	HOH	0	-0.024	-0.023	45.996	0.002	0.002	0.000	0.000	0.000	0.000
515	A	616	HOH	0	0.042	0.030	47.166	-0.003	-0.003	0.000	0.000	0.000	0.000
516	A	618	HOH	0	-0.048	-0.026	46.201	0.000	0.000	0.000	0.000	0.000	0.000
517	A	619	HOH	0	-0.007	-0.004	24.276	-0.005	-0.005	0.000	0.000	0.000	0.000
518	A	620	HOH	0	-0.036	-0.024	56.021	0.000	0.000	0.000	0.000	0.000	0.000
519	A	621	HOH	0	-0.029	-0.026	45.858	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	624	HOH	0	0.043	0.032	48.704	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	626	HOH	0	0.046	0.030	47.565	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	627	HOH	0	-0.005	-0.001	53.618	0.000	0.000	0.000	0.000	0.000	0.000
523	A	628	HOH	0	-0.027	-0.026	48.974	0.001	0.001	0.000	0.000	0.000	0.000
524	A	630	HOH	0	-0.017	-0.009	30.226	0.011	0.011	0.000	0.000	0.000	0.000
525	A	631	HOH	0	-0.017	-0.017	6.950	0.304	0.304	0.000	0.000	0.000	0.000
526	A	633	HOH	0	0.025	0.021	25.516	-0.007	-0.007	0.000	0.000	0.000	0.000
527	A	636	HOH	0	-0.020	-0.019	45.485	0.001	0.001	0.000	0.000	0.000	0.000
528	A	637	HOH	0	-0.012	-0.023	37.809	0.000	0.000	0.000	0.000	0.000	0.000
529	A	642	HOH	0	-0.043	-0.035	46.631	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	643	HOH	0	-0.037	-0.034	1.478	-6.674	-28.363	33.777	-10.304	-1.783	0.048
531	A	645	HOH	0	-0.015	-0.018	21.336	-0.012	-0.012	0.000	0.000	0.000	0.000
532	A	646	HOH	0	-0.026	-0.021	51.417	0.001	0.001	0.000	0.000	0.000	0.000
533	A	648	HOH	0	-0.018	-0.016	42.880	0.000	0.000	0.000	0.000	0.000	0.000
534	A	649	HOH	0	-0.032	-0.017	23.059	-0.009	-0.009	0.000	0.000	0.000	0.000
535	A	650	HOH	0	0.011	0.014	50.726	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	651	HOH	0	-0.025	-0.018	17.122	-0.056	-0.056	0.000	0.000	0.000	0.000
537	A	653	HOH	0	0.017	0.018	18.802	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	654	HOH	0	0.004	-0.020	39.660	0.005	0.005	0.000	0.000	0.000	0.000
539	A	655	HOH	0	-0.005	-0.015	40.068	0.000	0.000	0.000	0.000	0.000	0.000
540	A	657	HOH	0	0.041	0.040	46.879	-0.002	-0.002	0.000	0.000	0.000	0.000
541	A	663	HOH	0	-0.045	-0.046	35.322	0.000	0.000	0.000	0.000	0.000	0.000
542	A	667	HOH	0	-0.051	-0.069	47.678	0.000	0.000	0.000	0.000	0.000	0.000
543	A	668	HOH	0	-0.046	-0.037	24.685	0.003	0.003	0.000	0.000	0.000	0.000
544	A	670	HOH	0	0.029	0.014	48.415	0.003	0.003	0.000	0.000	0.000	0.000
545	A	674	HOH	0	-0.077	-0.047	18.470	0.008	0.008	0.000	0.000	0.000	0.000
546	A	676	HOH	0	0.023	0.009	25.701	0.009	0.009	0.000	0.000	0.000	0.000
547	A	677	HOH	0	-0.036	-0.027	52.579	0.000	0.000	0.000	0.000	0.000	0.000
548	A	678	HOH	0	0.031	0.028	31.303	0.004	0.004	0.000	0.000	0.000	0.000
549	A	679	HOH	0	-0.006	-0.004	50.266	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	681	HOH	0	-0.017	-0.020	43.531	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	683	HOH	0	-0.007	-0.008	28.758	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	684	HOH	0	-0.036	-0.035	52.392	0.000	0.000	0.000	0.000	0.000	0.000
553	A	686	HOH	0	-0.009	-0.002	51.073	0.000	0.000	0.000	0.000	0.000	0.000
554	A	687	HOH	0	0.016	0.008	16.392	0.014	0.014	0.000	0.000	0.000	0.000
555	A	688	HOH	0	-0.041	-0.039	13.541	-0.031	-0.031	0.000	0.000	0.000	0.000
556	A	689	HOH	0	-0.048	-0.037	36.775	0.004	0.004	0.000	0.000	0.000	0.000
557	A	691	HOH	0	-0.011	-0.007	29.234	0.003	0.003	0.000	0.000	0.000	0.000
558	A	692	HOH	0	-0.033	-0.023	33.092	0.004	0.004	0.000	0.000	0.000	0.000
559	A	693	HOH	0	-0.023	-0.010	42.760	0.003	0.003	0.000	0.000	0.000	0.000
560	A	694	HOH	0	0.030	0.019	4.030	1.746	1.921	0.018	-0.080	-0.114	0.000
561	A	696	HOH	0	-0.045	-0.036	52.844	0.001	0.001	0.000	0.000	0.000	0.000
562	A	698	HOH	0	-0.041	-0.023	52.736	0.001	0.001	0.000	0.000	0.000	0.000
563	A	700	HOH	0	-0.046	-0.033	51.078	0.001	0.001	0.000	0.000	0.000	0.000
564	A	701	HOH	0	0.024	0.013	32.952	-0.005	-0.005	0.000	0.000	0.000	0.000
565	A	703	HOH	0	0.005	0.000	9.978	-0.019	-0.019	0.000	0.000	0.000	0.000
566	A	705	HOH	0	-0.007	-0.003	28.740	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ASN)