FMO DATABASE

FMODB ID: XNNYQ

Calculation Name: 4G3N-A-Xray23

Preferred Name: DNA gyrase subunit A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4G3N

Chain ID: A

ChEMBL ID: CHEMBL4165

UniProt ID: P9WG47

Base Structure: X-ray

Registration Date: 2018-06-07

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	499
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5156570.312839
FMO2-HF: Nuclear repulsion	5026994.939413
FMO2-HF: Total energy	-129575.373426
FMO2-MP2: Total energy	-129951.516037

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:512:ALA)

Summations of interaction energy for fragment #1(A:512:ALA)

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.
-6.25	-1.077	1.662	-2.992	-3.843	-0.019

Interaction energy analysis for fragmet #1(A:512:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.000

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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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	514	GLU	-1	-0.832	-0.921	2.601	-6.627	-3.491	0.862	-1.670	-2.327	-0.008
4	A	515	ASP	-1	-0.827	-0.894	5.225	-0.540	-0.511	-0.001	-0.003	-0.024	0.000
5	A	516	VAL	0	-0.063	-0.049	7.231	-0.097	-0.097	0.000	0.000	0.000	0.000
6	A	517	VAL	0	0.029	0.019	9.995	0.150	0.150	0.000	0.000	0.000	0.000
7	A	518	VAL	0	-0.014	-0.007	12.296	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	519	THR	0	-0.009	-0.019	14.252	0.078	0.078	0.000	0.000	0.000	0.000
9	A	520	ILE	0	0.008	0.001	17.428	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	521	THR	0	-0.040	-0.028	19.987	0.015	0.015	0.000	0.000	0.000	0.000
11	A	522	GLU	-1	-0.794	-0.897	23.126	-0.131	-0.131	0.000	0.000	0.000	0.000
12	A	523	THR	0	-0.058	-0.044	25.917	0.004	0.004	0.000	0.000	0.000	0.000
13	A	524	GLY	0	0.045	0.034	23.409	0.010	0.010	0.000	0.000	0.000	0.000
14	A	525	TYR	0	-0.072	-0.036	20.563	0.002	0.002	0.000	0.000	0.000	0.000
15	A	526	ALA	0	0.051	0.020	16.227	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	527	LYS	1	0.790	0.899	13.820	0.425	0.425	0.000	0.000	0.000	0.000
17	A	528	ARG	1	0.821	0.917	4.934	2.181	2.181	0.000	0.000	0.000	0.000
18	A	529	THR	0	-0.032	-0.022	10.437	0.002	0.002	0.000	0.000	0.000	0.000
19	A	530	LYS	1	0.939	0.973	5.516	1.901	1.901	0.000	0.000	0.000	0.000
20	A	531	THR	0	0.019	0.000	9.167	0.207	0.207	0.000	0.000	0.000	0.000
21	A	532	ASP	-1	-0.797	-0.864	11.025	-0.505	-0.505	0.000	0.000	0.000	0.000
22	A	533	LEU	0	-0.014	-0.003	10.010	0.069	0.069	0.000	0.000	0.000	0.000
23	A	534	TYR	0	0.012	0.009	13.232	0.098	0.098	0.000	0.000	0.000	0.000
24	A	535	ARG	1	0.948	0.971	15.142	0.402	0.402	0.000	0.000	0.000	0.000
25	A	536	SER	0	-0.029	0.001	16.323	0.045	0.045	0.000	0.000	0.000	0.000
26	A	537	GLN	0	0.017	0.012	14.112	0.020	0.020	0.000	0.000	0.000	0.000
27	A	538	LYS	1	0.958	0.967	19.139	0.218	0.218	0.000	0.000	0.000	0.000
28	A	539	NME	0	0.022	0.021	21.734	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	545	ACE	0	0.003	-0.014	32.577	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	546	GLY	0	0.023	0.002	33.503	0.002	0.002	0.000	0.000	0.000	0.000
31	A	547	ALA	0	-0.024	0.012	33.109	0.005	0.005	0.000	0.000	0.000	0.000
32	A	548	GLY	0	0.061	0.033	33.730	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	549	LEU	0	-0.026	0.009	29.773	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	550	LYS	1	0.992	1.009	28.011	0.175	0.175	0.000	0.000	0.000	0.000
35	A	551	GLN	0	0.117	0.035	29.696	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	552	ASP	-1	-0.794	-0.839	25.375	-0.182	-0.182	0.000	0.000	0.000	0.000
37	A	553	ASP	-1	-0.899	-0.951	24.734	-0.204	-0.204	0.000	0.000	0.000	0.000
38	A	554	ILE	0	-0.029	0.009	25.863	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	555	VAL	0	-0.022	-0.005	20.902	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	556	ALA	0	0.047	0.031	23.638	0.010	0.010	0.000	0.000	0.000	0.000
41	A	557	HIS	0	-0.059	-0.032	20.767	0.004	0.004	0.000	0.000	0.000	0.000
42	A	558	PHE	0	-0.005	-0.008	18.606	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	559	PHE	0	-0.023	-0.011	15.908	0.042	0.042	0.000	0.000	0.000	0.000
44	A	560	VAL	0	0.026	0.022	14.595	-0.072	-0.072	0.000	0.000	0.000	0.000
45	A	561	CYS	0	-0.055	-0.021	11.785	0.084	0.084	0.000	0.000	0.000	0.000
46	A	562	SER	0	0.022	0.017	8.801	-0.243	-0.243	0.000	0.000	0.000	0.000
47	A	563	THR	0	0.021	-0.018	4.290	-0.181	-0.078	-0.001	-0.027	-0.075	0.000
48	A	564	HIS	0	-0.034	-0.011	3.735	-1.105	-0.655	0.000	-0.115	-0.336	0.000
49	A	565	ASP	-1	-0.727	-0.838	8.454	-0.111	-0.111	0.000	0.000	0.000	0.000
50	A	566	LEU	0	-0.043	-0.026	11.494	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	567	ILE	0	0.005	0.006	13.183	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	568	LEU	0	-0.041	-0.017	16.140	0.029	0.029	0.000	0.000	0.000	0.000
53	A	569	PHE	0	0.057	0.012	16.326	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	570	PHE	0	0.032	0.001	21.459	0.022	0.022	0.000	0.000	0.000	0.000
55	A	571	THR	0	-0.006	-0.030	24.948	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	572	THR	0	0.066	0.025	27.269	0.007	0.007	0.000	0.000	0.000	0.000
57	A	573	GLN	0	0.026	0.017	30.066	0.009	0.009	0.000	0.000	0.000	0.000
58	A	574	GLY	0	0.010	0.008	30.490	0.007	0.007	0.000	0.000	0.000	0.000
59	A	575	ARG	1	0.864	0.934	26.242	0.036	0.036	0.000	0.000	0.000	0.000
60	A	576	VAL	0	-0.001	-0.002	21.946	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	577	TYR	0	-0.079	-0.041	19.862	0.022	0.022	0.000	0.000	0.000	0.000
62	A	578	ARG	1	0.843	0.922	16.453	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	579	ALA	0	0.018	0.011	13.330	0.022	0.022	0.000	0.000	0.000	0.000
64	A	580	LYS	1	0.964	0.989	9.058	-0.220	-0.220	0.000	0.000	0.000	0.000
65	A	581	ALA	0	0.051	0.020	9.432	-0.056	-0.056	0.000	0.000	0.000	0.000
66	A	582	TYR	0	-0.045	-0.059	5.145	0.014	0.014	0.000	0.000	0.000	0.000
67	A	583	ASP	-1	-0.803	-0.880	7.014	-0.103	-0.103	0.000	0.000	0.000	0.000
68	A	584	LEU	0	-0.038	-0.003	10.016	0.090	0.090	0.000	0.000	0.000	0.000
69	A	585	PRO	0	0.031	0.030	9.939	-0.214	-0.214	0.000	0.000	0.000	0.000
70	A	586	GLU	-1	-0.805	-0.889	6.773	-1.883	-1.883	0.000	0.000	0.000	0.000
71	A	587	ALA	0	-0.001	-0.007	10.091	0.131	0.131	0.000	0.000	0.000	0.000
72	A	588	SER	0	-0.009	0.001	13.153	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	589	ARG	1	0.956	0.961	15.253	0.349	0.349	0.000	0.000	0.000	0.000
74	A	590	THR	0	-0.048	-0.049	17.356	0.019	0.019	0.000	0.000	0.000	0.000
75	A	591	ALA	0	0.018	0.040	17.248	0.035	0.035	0.000	0.000	0.000	0.000
76	A	592	ARG	1	0.907	0.940	18.985	0.185	0.185	0.000	0.000	0.000	0.000
77	A	593	GLY	0	0.040	0.028	17.055	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	594	GLN	0	0.036	0.032	16.007	0.002	0.002	0.000	0.000	0.000	0.000
79	A	595	HIS	0	-0.023	-0.005	18.616	0.001	0.001	0.000	0.000	0.000	0.000
80	A	596	VAL	0	0.041	0.006	18.233	0.005	0.005	0.000	0.000	0.000	0.000
81	A	597	ALA	0	0.023	0.017	20.018	0.011	0.011	0.000	0.000	0.000	0.000
82	A	598	ASN	0	-0.010	-0.003	21.582	0.029	0.029	0.000	0.000	0.000	0.000
83	A	599	LEU	0	-0.074	-0.032	14.140	0.013	0.013	0.000	0.000	0.000	0.000
84	A	600	LEU	0	-0.042	-0.017	15.643	0.016	0.016	0.000	0.000	0.000	0.000
85	A	601	ALA	0	0.007	0.010	19.081	0.023	0.023	0.000	0.000	0.000	0.000
86	A	602	PHE	0	-0.053	-0.019	21.389	0.009	0.009	0.000	0.000	0.000	0.000
87	A	603	GLN	0	0.001	0.003	24.761	0.005	0.005	0.000	0.000	0.000	0.000
88	A	604	PRO	0	0.053	0.013	28.368	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	605	GLU	-1	-0.899	-0.958	30.895	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	606	GLU	-1	-0.765	-0.803	27.019	-0.051	-0.051	0.000	0.000	0.000	0.000
91	A	607	ARG	1	0.996	0.998	27.251	0.069	0.069	0.000	0.000	0.000	0.000
92	A	608	ILE	0	0.051	0.021	21.833	0.007	0.007	0.000	0.000	0.000	0.000
93	A	609	ALA	0	-0.021	0.000	25.916	0.002	0.002	0.000	0.000	0.000	0.000
94	A	610	GLN	0	-0.024	-0.020	25.483	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	611	VAL	0	0.006	0.008	19.539	0.002	0.002	0.000	0.000	0.000	0.000
96	A	612	ILE	0	-0.040	-0.017	21.150	0.000	0.000	0.000	0.000	0.000	0.000
97	A	613	GLN	0	-0.015	-0.002	15.852	0.011	0.011	0.000	0.000	0.000	0.000
98	A	614	ILE	0	-0.034	-0.016	17.109	0.021	0.021	0.000	0.000	0.000	0.000
99	A	615	ARG	1	0.960	0.983	15.613	0.106	0.106	0.000	0.000	0.000	0.000
100	A	616	GLY	0	0.011	-0.012	15.940	0.036	0.036	0.000	0.000	0.000	0.000
101	A	617	TYR	0	0.019	-0.008	18.388	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	618	THR	0	0.014	0.017	21.831	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	619	ASP	-1	-0.779	-0.849	20.002	-0.058	-0.058	0.000	0.000	0.000	0.000
104	A	620	ALA	0	0.009	0.022	23.393	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	621	PRO	0	0.025	0.022	26.752	0.007	0.007	0.000	0.000	0.000	0.000
106	A	622	TYR	0	-0.069	-0.070	29.558	0.009	0.009	0.000	0.000	0.000	0.000
107	A	623	LEU	0	0.031	0.037	26.041	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	624	VAL	0	-0.037	-0.034	28.957	0.008	0.008	0.000	0.000	0.000	0.000
109	A	625	LEU	0	-0.020	-0.002	28.752	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	626	ALA	0	0.021	0.002	32.352	0.005	0.005	0.000	0.000	0.000	0.000
111	A	627	THR	0	-0.017	-0.020	34.295	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	628	ARG	1	0.939	0.971	36.720	0.049	0.049	0.000	0.000	0.000	0.000
113	A	629	ASN	0	0.005	-0.011	38.714	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	630	GLY	0	-0.015	0.007	40.310	0.003	0.003	0.000	0.000	0.000	0.000
115	A	631	LEU	0	-0.037	-0.004	39.193	0.002	0.002	0.000	0.000	0.000	0.000
116	A	632	VAL	0	0.020	-0.001	36.931	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	633	LYS	1	0.764	0.875	32.664	0.016	0.016	0.000	0.000	0.000	0.000
118	A	634	LYS	1	0.786	0.896	33.547	0.011	0.011	0.000	0.000	0.000	0.000
119	A	635	SER	0	-0.065	-0.035	30.525	0.003	0.003	0.000	0.000	0.000	0.000
120	A	636	LYS	1	0.921	0.963	29.964	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	637	LEU	0	-0.015	0.015	22.945	0.003	0.003	0.000	0.000	0.000	0.000
122	A	638	THR	0	0.029	-0.019	24.811	0.000	0.000	0.000	0.000	0.000	0.000
123	A	639	ASP	-1	-0.869	-0.900	25.821	0.034	0.034	0.000	0.000	0.000	0.000
124	A	640	PHE	0	-0.046	-0.050	23.489	0.001	0.001	0.000	0.000	0.000	0.000
125	A	641	ASP	-1	-0.914	-0.939	20.439	0.111	0.111	0.000	0.000	0.000	0.000
126	A	642	SER	0	0.024	-0.002	21.472	0.012	0.012	0.000	0.000	0.000	0.000
127	A	643	ASN	0	0.017	0.009	15.395	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	644	ARG	1	0.961	0.991	19.647	-0.060	-0.060	0.000	0.000	0.000	0.000
129	A	645	SER	0	-0.044	-0.029	22.210	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	646	GLY	0	0.145	0.098	20.206	0.007	0.007	0.000	0.000	0.000	0.000
131	A	647	GLY	0	0.041	0.065	21.295	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	648	ILE	0	-0.075	-0.028	23.562	0.013	0.013	0.000	0.000	0.000	0.000
133	A	649	VAL	0	0.002	0.003	25.844	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	650	ALA	0	0.029	0.011	27.640	0.006	0.006	0.000	0.000	0.000	0.000
135	A	651	VAL	0	0.001	0.004	29.466	0.001	0.001	0.000	0.000	0.000	0.000
136	A	652	ASN	0	0.018	0.039	33.194	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	653	LEU	0	-0.028	-0.013	33.633	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	654	ARG	1	0.925	0.955	37.444	0.019	0.019	0.000	0.000	0.000	0.000
139	A	655	ASP	-1	-0.877	-0.951	39.531	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	656	ASN	0	0.024	0.048	40.367	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	657	ASP	-1	-0.754	-0.858	38.739	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	658	GLU	-1	-0.880	-0.941	34.006	-0.062	-0.062	0.000	0.000	0.000	0.000
143	A	659	LEU	0	-0.064	-0.020	29.210	0.002	0.002	0.000	0.000	0.000	0.000
144	A	660	VAL	0	-0.044	-0.034	32.400	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	661	GLY	0	0.007	0.018	30.801	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	662	ALA	0	0.011	-0.006	27.276	0.008	0.008	0.000	0.000	0.000	0.000
147	A	663	VAL	0	0.009	0.014	27.981	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	664	LEU	0	0.043	0.024	23.108	0.011	0.011	0.000	0.000	0.000	0.000
149	A	665	CYS	0	-0.038	-0.015	27.772	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	666	SER	0	0.039	0.016	30.754	0.008	0.008	0.000	0.000	0.000	0.000
151	A	667	ALA	0	0.032	0.007	33.010	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	668	GLY	0	0.021	0.022	36.072	0.001	0.001	0.000	0.000	0.000	0.000
153	A	669	ASP	-1	-0.717	-0.826	33.061	-0.050	-0.050	0.000	0.000	0.000	0.000
154	A	670	ASP	-1	-0.724	-0.839	36.652	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	671	LEU	0	-0.052	-0.026	34.300	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	672	LEU	0	0.001	-0.001	37.074	0.004	0.004	0.000	0.000	0.000	0.000
157	A	673	LEU	0	-0.009	-0.001	37.468	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	674	VAL	0	0.024	0.005	39.192	0.003	0.003	0.000	0.000	0.000	0.000
159	A	675	SER	0	-0.015	-0.027	40.178	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	676	ALA	0	0.072	0.030	42.262	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	677	ASN	0	-0.066	-0.041	43.457	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	678	GLY	0	-0.019	-0.003	45.447	0.002	0.002	0.000	0.000	0.000	0.000
163	A	679	GLN	0	0.012	0.028	46.098	0.001	0.001	0.000	0.000	0.000	0.000
164	A	680	SER	0	-0.019	-0.014	43.504	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	681	ILE	0	-0.001	-0.002	42.739	0.003	0.003	0.000	0.000	0.000	0.000
166	A	682	ARG	1	0.845	0.930	41.356	0.039	0.039	0.000	0.000	0.000	0.000
167	A	683	PHE	0	-0.028	-0.015	39.231	0.003	0.003	0.000	0.000	0.000	0.000
168	A	684	SER	0	0.048	0.036	40.681	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	685	ALA	0	-0.030	-0.016	36.987	0.003	0.003	0.000	0.000	0.000	0.000
170	A	686	THR	0	0.095	0.049	38.009	0.001	0.001	0.000	0.000	0.000	0.000
171	A	687	ASP	-1	-0.781	-0.877	37.279	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	688	GLU	-1	-0.899	-0.940	40.012	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	689	ALA	0	-0.034	-0.003	42.644	0.000	0.000	0.000	0.000	0.000	0.000
174	A	690	LEU	0	-0.031	-0.012	36.942	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	691	ARG	1	1.002	1.012	38.802	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	692	PRO	0	0.039	0.030	34.843	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	693	MET	0	-0.061	-0.017	35.407	0.003	0.003	0.000	0.000	0.000	0.000
178	A	694	GLY	0	0.075	0.048	33.959	0.001	0.001	0.000	0.000	0.000	0.000
179	A	695	ARG	1	0.902	0.946	27.634	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	696	ALA	0	0.000	0.003	32.058	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	697	THR	0	-0.023	-0.013	34.291	0.002	0.002	0.000	0.000	0.000	0.000
182	A	698	SER	0	0.032	0.018	36.509	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	699	GLY	0	0.012	0.001	38.458	0.001	0.001	0.000	0.000	0.000	0.000
184	A	700	VAL	0	-0.041	-0.018	39.009	0.002	0.002	0.000	0.000	0.000	0.000
185	A	701	GLN	0	-0.063	-0.045	41.431	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	702	GLY	0	0.038	0.021	41.335	0.001	0.001	0.000	0.000	0.000	0.000
187	A	703	MET	0	-0.013	0.009	42.312	0.000	0.000	0.000	0.000	0.000	0.000
188	A	704	ARG	1	0.972	1.003	44.676	0.020	0.020	0.000	0.000	0.000	0.000
189	A	705	PHE	0	-0.006	-0.015	42.579	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	706	ASN	0	-0.045	-0.038	48.453	0.003	0.003	0.000	0.000	0.000	0.000
191	A	707	ILE	0	0.054	0.027	48.483	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	708	ASP	-1	-0.838	-0.893	48.157	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	709	ASP	-1	-0.684	-0.796	45.519	-0.044	-0.044	0.000	0.000	0.000	0.000
194	A	710	ARG	1	0.849	0.898	38.139	0.062	0.062	0.000	0.000	0.000	0.000
195	A	711	LEU	0	-0.028	-0.008	37.144	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	712	LEU	0	-0.047	-0.014	37.782	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	713	SER	0	0.026	0.006	34.717	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	714	LEU	0	0.016	0.016	32.146	0.006	0.006	0.000	0.000	0.000	0.000
199	A	715	ASN	0	-0.025	-0.015	32.151	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	716	VAL	0	0.055	0.032	31.089	0.007	0.007	0.000	0.000	0.000	0.000
201	A	717	VAL	0	-0.031	-0.002	33.776	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	718	ARG	1	0.957	0.989	31.379	0.099	0.099	0.000	0.000	0.000	0.000
203	A	719	GLU	-1	-0.828	-0.915	35.487	-0.050	-0.050	0.000	0.000	0.000	0.000
204	A	720	GLY	0	0.019	0.017	36.489	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	721	THR	0	-0.040	-0.002	34.279	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	722	TYR	0	0.044	0.002	37.301	0.008	0.008	0.000	0.000	0.000	0.000
207	A	723	LEU	0	0.011	0.022	37.605	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	724	LEU	0	-0.024	-0.013	37.209	0.004	0.004	0.000	0.000	0.000	0.000
209	A	725	VAL	0	-0.031	-0.014	38.897	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	726	ALA	0	0.059	0.010	40.489	0.000	0.000	0.000	0.000	0.000	0.000
211	A	727	THR	0	-0.036	-0.025	42.277	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	728	SER	0	0.049	0.015	43.827	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	729	GLY	0	0.004	0.016	44.871	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	730	GLY	0	0.062	0.027	44.019	0.000	0.000	0.000	0.000	0.000	0.000
215	A	731	TYR	0	-0.067	-0.018	45.094	0.000	0.000	0.000	0.000	0.000	0.000
216	A	732	ALA	0	0.041	0.029	42.031	0.000	0.000	0.000	0.000	0.000	0.000
217	A	733	LYS	1	0.800	0.907	43.314	0.055	0.055	0.000	0.000	0.000	0.000
218	A	734	ARG	1	0.802	0.893	39.568	0.074	0.074	0.000	0.000	0.000	0.000
219	A	735	THR	0	-0.058	-0.028	42.423	0.002	0.002	0.000	0.000	0.000	0.000
220	A	736	ALA	0	0.050	0.036	42.184	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	737	ILE	0	0.018	-0.006	39.118	0.003	0.003	0.000	0.000	0.000	0.000
222	A	738	GLU	-1	-0.821	-0.865	41.819	-0.045	-0.045	0.000	0.000	0.000	0.000
223	A	739	GLU	-1	-0.812	-0.912	44.836	-0.041	-0.041	0.000	0.000	0.000	0.000
224	A	740	TYR	0	-0.040	-0.037	43.527	0.001	0.001	0.000	0.000	0.000	0.000
225	A	741	PRO	0	0.015	0.025	45.555	0.000	0.000	0.000	0.000	0.000	0.000
226	A	742	VAL	0	0.058	0.042	44.232	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	743	GLN	0	0.026	0.019	46.154	0.001	0.001	0.000	0.000	0.000	0.000
228	A	744	GLY	0	0.051	0.042	46.230	0.000	0.000	0.000	0.000	0.000	0.000
229	A	745	ARG	1	0.858	0.900	41.650	0.016	0.016	0.000	0.000	0.000	0.000
230	A	746	GLY	0	-0.013	0.003	44.978	0.002	0.002	0.000	0.000	0.000	0.000
231	A	747	GLY	0	-0.010	0.000	46.502	0.001	0.001	0.000	0.000	0.000	0.000
232	A	748	LYS	1	0.935	0.948	47.655	0.023	0.023	0.000	0.000	0.000	0.000
233	A	749	GLY	0	0.040	0.051	47.536	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	750	VAL	0	-0.035	-0.019	47.903	0.002	0.002	0.000	0.000	0.000	0.000
235	A	751	LEU	0	-0.024	-0.005	48.081	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	752	THR	0	0.043	0.029	43.843	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	753	VAL	0	0.009	0.010	46.479	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	754	MET	0	0.000	0.015	48.732	0.002	0.002	0.000	0.000	0.000	0.000
239	A	755	TYR	0	0.019	-0.016	50.206	0.000	0.000	0.000	0.000	0.000	0.000
240	A	756	ASP	-1	-0.880	-0.947	52.270	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	757	ARG	1	0.978	0.996	52.744	0.033	0.033	0.000	0.000	0.000	0.000
242	A	758	ARG	1	0.966	0.989	52.962	0.036	0.036	0.000	0.000	0.000	0.000
243	A	759	ARG	1	0.858	0.928	50.203	0.042	0.042	0.000	0.000	0.000	0.000
244	A	760	GLY	0	0.028	0.040	48.414	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	761	ARG	1	0.927	0.958	45.993	0.041	0.041	0.000	0.000	0.000	0.000
246	A	762	LEU	0	-0.007	-0.005	42.291	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	763	VAL	0	-0.007	0.007	39.754	0.002	0.002	0.000	0.000	0.000	0.000
248	A	764	GLY	0	0.059	0.031	37.650	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	765	ALA	0	-0.014	-0.006	36.995	0.004	0.004	0.000	0.000	0.000	0.000
250	A	766	LEU	0	-0.022	0.017	32.313	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	767	ILE	0	-0.031	-0.013	33.287	0.004	0.004	0.000	0.000	0.000	0.000
252	A	768	VAL	0	-0.067	-0.031	32.972	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	769	ASP	-1	-0.768	-0.900	31.765	-0.096	-0.096	0.000	0.000	0.000	0.000
254	A	770	ASP	-1	-0.849	-0.945	34.795	-0.078	-0.078	0.000	0.000	0.000	0.000
255	A	771	ASP	-1	-0.908	-0.943	32.082	-0.112	-0.112	0.000	0.000	0.000	0.000
256	A	772	SER	0	-0.007	0.019	31.065	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	773	GLU	-1	-0.778	-0.845	29.630	-0.120	-0.120	0.000	0.000	0.000	0.000
258	A	774	LEU	0	-0.029	-0.023	30.808	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	775	TYR	0	0.003	-0.017	27.165	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	776	ALA	0	0.013	0.008	33.304	0.004	0.004	0.000	0.000	0.000	0.000
261	A	777	VAL	0	-0.012	-0.003	33.587	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	778	THR	0	-0.037	-0.020	36.445	0.007	0.007	0.000	0.000	0.000	0.000
263	A	779	SER	0	-0.001	0.000	39.329	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	780	GLY	0	0.009	-0.022	41.501	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	781	GLY	0	0.006	0.013	41.031	0.001	0.001	0.000	0.000	0.000	0.000
266	A	782	GLY	0	-0.039	0.002	36.965	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	783	VAL	0	-0.038	-0.010	31.570	0.003	0.003	0.000	0.000	0.000	0.000
268	A	784	ILE	0	0.017	0.018	34.927	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	785	ARG	1	0.933	0.963	28.146	0.158	0.158	0.000	0.000	0.000	0.000
270	A	786	THR	0	-0.078	-0.040	34.523	0.010	0.010	0.000	0.000	0.000	0.000
271	A	787	ALA	0	0.078	0.058	34.544	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	788	ALA	0	0.041	0.006	35.259	0.007	0.007	0.000	0.000	0.000	0.000
273	A	789	ARG	1	0.842	0.913	33.703	0.115	0.115	0.000	0.000	0.000	0.000
274	A	790	GLN	0	-0.034	-0.022	38.145	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	791	VAL	0	-0.026	0.013	39.687	0.004	0.004	0.000	0.000	0.000	0.000
276	A	792	ARG	1	0.969	0.993	42.096	0.054	0.054	0.000	0.000	0.000	0.000
277	A	793	LYS	1	0.952	0.996	42.041	0.065	0.065	0.000	0.000	0.000	0.000
278	A	794	ALA	0	-0.047	-0.028	45.375	0.003	0.003	0.000	0.000	0.000	0.000
279	A	795	GLY	0	0.103	0.063	47.268	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	796	ARG	1	0.864	0.938	46.989	0.036	0.036	0.000	0.000	0.000	0.000
281	A	797	GLN	0	-0.004	0.005	48.472	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	798	THR	0	-0.016	-0.019	49.439	0.001	0.001	0.000	0.000	0.000	0.000
283	A	799	LYS	1	0.978	0.983	49.971	0.039	0.039	0.000	0.000	0.000	0.000
284	A	800	GLY	0	0.133	0.133	47.672	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	801	VAL	0	-0.054	-0.040	47.047	0.003	0.003	0.000	0.000	0.000	0.000
286	A	802	ARG	1	0.823	0.884	46.431	0.057	0.057	0.000	0.000	0.000	0.000
287	A	803	LEU	0	0.010	0.008	40.612	0.000	0.000	0.000	0.000	0.000	0.000
288	A	804	MET	0	0.034	0.016	44.539	0.001	0.001	0.000	0.000	0.000	0.000
289	A	805	ASN	0	0.033	0.036	39.180	0.005	0.005	0.000	0.000	0.000	0.000
290	A	806	LEU	0	-0.039	0.018	42.678	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	807	GLY	0	0.077	0.045	44.284	0.003	0.003	0.000	0.000	0.000	0.000
292	A	808	GLU	-1	-0.907	-0.956	46.637	-0.052	-0.052	0.000	0.000	0.000	0.000
293	A	809	GLY	0	-0.019	-0.009	49.871	0.000	0.000	0.000	0.000	0.000	0.000
294	A	810	ASP	-1	-0.770	-0.849	43.636	-0.073	-0.073	0.000	0.000	0.000	0.000
295	A	811	THR	0	-0.074	-0.049	44.945	0.001	0.001	0.000	0.000	0.000	0.000
296	A	812	LEU	0	-0.037	-0.021	39.534	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	813	LEU	0	-0.003	-0.006	38.089	0.004	0.004	0.000	0.000	0.000	0.000
298	A	814	ALA	0	0.038	0.020	35.165	0.002	0.002	0.000	0.000	0.000	0.000
299	A	815	ILE	0	-0.029	0.000	35.542	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	816	ALA	0	0.070	0.054	30.088	0.001	0.001	0.000	0.000	0.000	0.000
301	A	817	ARG	1	0.926	0.960	25.271	0.160	0.160	0.000	0.000	0.000	0.000
302	A	818	ASN	0	-0.023	-0.010	26.316	-0.021	-0.021	0.000	0.000	0.000	0.000
303	A	819	ALA	0	-0.055	-0.040	23.389	0.006	0.006	0.000	0.000	0.000	0.000
304	A	820	GLU	-1	-0.892	-0.933	21.989	-0.246	-0.246	0.000	0.000	0.000	0.000
305	A	0	NME	0	-0.064	-0.027	20.113	0.003	0.003	0.000	0.000	0.000	0.000
306	A	904	HOH	0	-0.039	-0.034	17.247	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	906	HOH	0	0.022	0.021	25.690	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	908	HOH	0	0.008	0.003	19.132	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	909	HOH	0	0.027	0.031	21.460	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	910	HOH	0	0.014	0.013	42.832	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	915	HOH	0	-0.024	-0.014	48.511	0.000	0.000	0.000	0.000	0.000	0.000
312	A	917	HOH	0	0.025	0.015	33.316	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	919	HOH	0	0.035	0.021	42.860	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	920	HOH	0	-0.044	-0.033	36.505	0.001	0.001	0.000	0.000	0.000	0.000
315	A	922	HOH	0	-0.039	-0.028	32.782	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	923	HOH	0	-0.053	-0.044	46.306	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	924	HOH	0	-0.023	-0.023	44.725	0.001	0.001	0.000	0.000	0.000	0.000
318	A	928	HOH	0	-0.010	-0.017	46.199	0.001	0.001	0.000	0.000	0.000	0.000
319	A	931	HOH	0	0.009	0.003	46.007	0.000	0.000	0.000	0.000	0.000	0.000
320	A	932	HOH	0	-0.037	-0.015	51.707	0.000	0.000	0.000	0.000	0.000	0.000
321	A	933	HOH	0	-0.031	-0.019	50.842	0.000	0.000	0.000	0.000	0.000	0.000
322	A	934	HOH	0	-0.025	-0.025	50.245	0.000	0.000	0.000	0.000	0.000	0.000
323	A	936	HOH	0	-0.065	-0.051	47.650	0.000	0.000	0.000	0.000	0.000	0.000
324	A	937	HOH	0	0.023	0.020	52.086	0.000	0.000	0.000	0.000	0.000	0.000
325	A	943	HOH	0	-0.030	-0.026	51.496	0.000	0.000	0.000	0.000	0.000	0.000
326	A	944	HOH	0	-0.011	-0.008	8.294	0.053	0.053	0.000	0.000	0.000	0.000
327	A	945	HOH	0	-0.012	-0.010	34.794	0.001	0.001	0.000	0.000	0.000	0.000
328	A	946	HOH	0	0.010	0.012	28.169	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	947	HOH	0	0.018	0.001	44.598	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	950	HOH	0	-0.011	-0.015	32.667	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	953	HOH	0	-0.007	-0.005	49.837	0.001	0.001	0.000	0.000	0.000	0.000
332	A	954	HOH	0	-0.018	-0.020	9.577	-0.073	-0.073	0.000	0.000	0.000	0.000
333	A	955	HOH	0	-0.057	-0.039	49.696	0.001	0.001	0.000	0.000	0.000	0.000
334	A	956	HOH	0	-0.024	-0.024	34.685	0.002	0.002	0.000	0.000	0.000	0.000
335	A	958	HOH	0	0.020	0.032	10.216	0.065	0.065	0.000	0.000	0.000	0.000
336	A	959	HOH	0	0.012	-0.016	24.088	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	962	HOH	0	-0.041	-0.035	55.700	0.000	0.000	0.000	0.000	0.000	0.000
338	A	964	HOH	0	-0.012	-0.021	46.567	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	966	HOH	0	0.001	-0.002	26.286	0.005	0.005	0.000	0.000	0.000	0.000
340	A	968	HOH	0	-0.036	-0.029	36.148	0.002	0.002	0.000	0.000	0.000	0.000
341	A	969	HOH	0	0.024	0.017	30.255	0.000	0.000	0.000	0.000	0.000	0.000
342	A	970	HOH	0	-0.023	-0.027	34.734	0.001	0.001	0.000	0.000	0.000	0.000
343	A	971	HOH	0	0.012	0.002	29.909	0.003	0.003	0.000	0.000	0.000	0.000
344	A	973	HOH	0	0.019	0.000	37.860	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	974	HOH	0	-0.019	-0.018	26.375	0.002	0.002	0.000	0.000	0.000	0.000
346	A	976	HOH	0	0.053	0.030	21.814	0.004	0.004	0.000	0.000	0.000	0.000
347	A	977	HOH	0	0.057	0.052	46.783	0.000	0.000	0.000	0.000	0.000	0.000
348	A	978	HOH	0	0.012	0.010	31.773	0.001	0.001	0.000	0.000	0.000	0.000
349	A	979	HOH	0	-0.016	-0.015	13.958	0.038	0.038	0.000	0.000	0.000	0.000
350	A	980	HOH	0	0.031	0.011	36.129	0.000	0.000	0.000	0.000	0.000	0.000
351	A	982	HOH	0	0.019	0.007	21.649	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	983	HOH	0	0.004	0.002	42.730	0.001	0.001	0.000	0.000	0.000	0.000
353	A	984	HOH	0	0.031	0.019	20.447	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	985	HOH	0	-0.016	-0.046	42.497	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	986	HOH	0	-0.035	-0.035	39.432	0.001	0.001	0.000	0.000	0.000	0.000
356	A	987	HOH	0	-0.043	-0.034	32.139	0.002	0.002	0.000	0.000	0.000	0.000
357	A	988	HOH	0	-0.026	-0.015	18.414	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	989	HOH	0	0.053	0.043	24.916	0.006	0.006	0.000	0.000	0.000	0.000
359	A	990	HOH	0	-0.053	-0.057	48.418	0.000	0.000	0.000	0.000	0.000	0.000
360	A	991	HOH	0	0.000	-0.009	33.123	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	992	HOH	0	0.029	0.021	41.440	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	993	HOH	0	0.033	0.018	42.429	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	994	HOH	0	-0.010	-0.022	39.876	0.001	0.001	0.000	0.000	0.000	0.000
364	A	995	HOH	0	0.013	-0.002	33.619	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	996	HOH	0	0.022	0.015	52.986	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	999	HOH	0	-0.059	-0.053	12.983	0.016	0.016	0.000	0.000	0.000	0.000
367	A	1001	HOH	0	-0.003	0.014	50.825	0.000	0.000	0.000	0.000	0.000	0.000
368	A	1002	HOH	0	-0.029	-0.015	47.476	0.001	0.001	0.000	0.000	0.000	0.000
369	A	1003	HOH	0	-0.026	-0.023	26.701	0.000	0.000	0.000	0.000	0.000	0.000
370	A	1004	HOH	0	0.003	0.008	24.357	0.004	0.004	0.000	0.000	0.000	0.000
371	A	1005	HOH	0	-0.054	-0.034	13.075	0.030	0.030	0.000	0.000	0.000	0.000
372	A	1006	HOH	0	0.038	0.021	7.383	-0.135	-0.135	0.000	0.000	0.000	0.000
373	A	1007	HOH	0	0.041	0.026	43.539	0.000	0.000	0.000	0.000	0.000	0.000
374	A	1008	HOH	0	0.011	0.006	40.547	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	1010	HOH	0	-0.041	-0.043	35.400	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	1011	HOH	0	0.012	0.002	48.892	0.000	0.000	0.000	0.000	0.000	0.000
377	A	1012	HOH	0	0.023	0.007	31.894	0.000	0.000	0.000	0.000	0.000	0.000
378	A	1014	HOH	0	-0.027	-0.031	32.281	0.000	0.000	0.000	0.000	0.000	0.000
379	A	1015	HOH	0	-0.012	-0.021	31.120	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	1016	HOH	0	0.000	0.009	37.238	0.001	0.001	0.000	0.000	0.000	0.000
381	A	1017	HOH	0	-0.005	-0.022	48.450	0.001	0.001	0.000	0.000	0.000	0.000
382	A	1018	HOH	0	0.066	0.041	18.655	-0.007	-0.007	0.000	0.000	0.000	0.000
383	A	1019	HOH	0	-0.031	-0.037	45.165	0.000	0.000	0.000	0.000	0.000	0.000
384	A	1021	HOH	0	-0.012	-0.003	38.174	0.000	0.000	0.000	0.000	0.000	0.000
385	A	1022	HOH	0	0.003	0.008	21.870	0.006	0.006	0.000	0.000	0.000	0.000
386	A	1023	HOH	0	0.002	0.002	52.135	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	1024	HOH	0	-0.028	-0.019	35.816	0.002	0.002	0.000	0.000	0.000	0.000
388	A	1025	HOH	0	-0.011	-0.007	46.436	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	1026	HOH	0	-0.048	-0.046	33.393	0.000	0.000	0.000	0.000	0.000	0.000
390	A	1027	HOH	0	-0.045	-0.032	47.345	0.001	0.001	0.000	0.000	0.000	0.000
391	A	1028	HOH	0	-0.018	-0.014	35.889	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	1030	HOH	0	-0.014	-0.009	8.568	0.030	0.030	0.000	0.000	0.000	0.000
393	A	1031	HOH	0	0.058	0.048	45.531	0.000	0.000	0.000	0.000	0.000	0.000
394	A	1032	HOH	0	0.001	-0.004	49.375	0.000	0.000	0.000	0.000	0.000	0.000
395	A	1033	HOH	0	0.016	0.010	45.338	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	1034	HOH	0	0.024	0.002	19.407	-0.017	-0.017	0.000	0.000	0.000	0.000
397	A	1035	HOH	0	0.016	0.017	34.498	0.001	0.001	0.000	0.000	0.000	0.000
398	A	1037	HOH	0	0.001	0.003	52.054	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	1040	HOH	0	0.020	0.011	40.329	0.000	0.000	0.000	0.000	0.000	0.000
400	A	1041	HOH	0	0.012	0.009	35.973	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	1044	HOH	0	-0.100	-0.077	40.756	0.000	0.000	0.000	0.000	0.000	0.000
402	A	1045	HOH	0	0.006	0.008	28.786	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	1046	HOH	0	-0.003	0.002	23.044	0.003	0.003	0.000	0.000	0.000	0.000
404	A	1047	HOH	0	-0.005	-0.016	20.797	-0.008	-0.008	0.000	0.000	0.000	0.000
405	A	1049	HOH	0	-0.004	-0.009	30.223	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	1050	HOH	0	-0.038	-0.025	48.890	0.000	0.000	0.000	0.000	0.000	0.000
407	A	1051	HOH	0	-0.010	-0.012	42.489	0.000	0.000	0.000	0.000	0.000	0.000
408	A	1052	HOH	0	-0.028	-0.022	28.370	0.000	0.000	0.000	0.000	0.000	0.000
409	A	1053	HOH	0	-0.013	-0.016	49.708	0.001	0.001	0.000	0.000	0.000	0.000
410	A	1054	HOH	0	-0.033	-0.020	15.409	0.012	0.012	0.000	0.000	0.000	0.000
411	A	1055	HOH	0	-0.042	-0.029	36.775	0.001	0.001	0.000	0.000	0.000	0.000
412	A	1058	HOH	0	-0.005	-0.014	18.776	-0.012	-0.012	0.000	0.000	0.000	0.000
413	A	1059	HOH	0	0.014	0.013	36.301	0.001	0.001	0.000	0.000	0.000	0.000
414	A	1061	HOH	0	-0.020	-0.022	16.254	0.018	0.018	0.000	0.000	0.000	0.000
415	A	1064	HOH	0	0.013	0.002	23.062	0.006	0.006	0.000	0.000	0.000	0.000
416	A	1066	HOH	0	-0.012	-0.002	30.869	0.001	0.001	0.000	0.000	0.000	0.000
417	A	1068	HOH	0	-0.032	-0.024	13.137	0.035	0.035	0.000	0.000	0.000	0.000
418	A	1069	HOH	0	0.000	0.006	34.623	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	1071	HOH	0	0.015	0.023	20.677	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	1072	HOH	0	-0.071	-0.070	45.394	0.000	0.000	0.000	0.000	0.000	0.000
421	A	1073	HOH	0	-0.012	-0.023	10.736	0.022	0.022	0.000	0.000	0.000	0.000
422	A	1074	HOH	0	-0.064	-0.044	31.012	0.000	0.000	0.000	0.000	0.000	0.000
423	A	1075	HOH	0	0.064	0.052	8.708	0.022	0.022	0.000	0.000	0.000	0.000
424	A	1077	HOH	0	-0.043	-0.027	32.078	0.003	0.003	0.000	0.000	0.000	0.000
425	A	1078	HOH	0	-0.049	-0.037	30.279	0.001	0.001	0.000	0.000	0.000	0.000
426	A	1079	HOH	0	-0.022	-0.011	35.902	0.002	0.002	0.000	0.000	0.000	0.000
427	A	1080	HOH	0	-0.029	-0.019	43.189	0.000	0.000	0.000	0.000	0.000	0.000
428	A	1081	HOH	0	-0.009	0.000	42.850	0.001	0.001	0.000	0.000	0.000	0.000
429	A	1083	HOH	0	-0.035	-0.027	49.669	0.000	0.000	0.000	0.000	0.000	0.000
430	A	1084	HOH	0	-0.031	-0.036	34.942	0.002	0.002	0.000	0.000	0.000	0.000
431	A	1086	HOH	0	0.007	-0.001	38.280	0.001	0.001	0.000	0.000	0.000	0.000
432	A	1087	HOH	0	0.029	0.026	52.007	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	1088	HOH	0	0.015	0.006	21.590	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	1089	HOH	0	0.005	0.015	36.137	0.002	0.002	0.000	0.000	0.000	0.000
435	A	1091	HOH	0	-0.009	-0.002	27.695	0.002	0.002	0.000	0.000	0.000	0.000
436	A	1092	HOH	0	-0.015	0.001	24.425	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	1093	HOH	0	0.027	0.017	42.418	0.000	0.000	0.000	0.000	0.000	0.000
438	A	1094	HOH	0	-0.028	-0.030	25.476	0.003	0.003	0.000	0.000	0.000	0.000
439	A	1095	HOH	0	-0.043	-0.029	12.401	0.029	0.029	0.000	0.000	0.000	0.000
440	A	1096	HOH	0	-0.038	-0.026	52.340	0.000	0.000	0.000	0.000	0.000	0.000
441	A	1099	HOH	0	0.004	0.006	47.551	0.001	0.001	0.000	0.000	0.000	0.000
442	A	1100	HOH	0	0.030	0.019	49.168	0.000	0.000	0.000	0.000	0.000	0.000
443	A	1101	HOH	0	-0.022	-0.026	44.229	0.001	0.001	0.000	0.000	0.000	0.000
444	A	1103	HOH	0	-0.037	-0.046	13.281	0.008	0.008	0.000	0.000	0.000	0.000
445	A	1104	HOH	0	-0.060	-0.039	11.910	0.038	0.038	0.000	0.000	0.000	0.000
446	A	1106	HOH	0	-0.030	-0.029	27.249	0.001	0.001	0.000	0.000	0.000	0.000
447	A	1107	HOH	0	0.004	0.017	7.061	-0.106	-0.106	0.000	0.000	0.000	0.000
448	A	1110	HOH	0	-0.037	-0.031	38.478	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	1112	HOH	0	-0.033	-0.025	27.977	0.000	0.000	0.000	0.000	0.000	0.000
450	A	1114	HOH	0	0.039	0.020	16.865	-0.016	-0.016	0.000	0.000	0.000	0.000
451	A	1116	HOH	0	0.033	0.015	29.679	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	1117	HOH	0	0.008	0.024	29.510	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	1119	HOH	0	-0.037	-0.032	11.843	0.040	0.040	0.000	0.000	0.000	0.000
454	A	1121	HOH	0	-0.042	-0.026	45.513	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	1124	HOH	0	-0.041	-0.034	20.700	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	1125	HOH	0	-0.052	-0.039	31.167	0.001	0.001	0.000	0.000	0.000	0.000
457	A	1126	HOH	0	-0.032	-0.023	2.417	-0.968	0.487	0.802	-1.177	-1.081	-0.011
458	A	1127	HOH	0	-0.036	-0.032	25.550	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	1128	HOH	0	-0.026	-0.032	31.614	0.001	0.001	0.000	0.000	0.000	0.000
460	A	1130	HOH	0	0.037	0.034	9.820	-0.044	-0.044	0.000	0.000	0.000	0.000
461	A	1132	HOH	0	-0.062	-0.043	39.635	0.000	0.000	0.000	0.000	0.000	0.000
462	A	1134	HOH	0	-0.031	-0.019	28.861	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	1135	HOH	0	0.018	0.005	48.578	0.000	0.000	0.000	0.000	0.000	0.000
464	A	1137	HOH	0	-0.027	-0.013	4.968	0.152	0.152	0.000	0.000	0.000	0.000
465	A	1138	HOH	0	-0.036	-0.027	24.270	-0.006	-0.006	0.000	0.000	0.000	0.000
466	A	1141	HOH	0	-0.053	-0.052	48.687	0.001	0.001	0.000	0.000	0.000	0.000
467	A	1143	HOH	0	0.043	0.021	50.666	0.000	0.000	0.000	0.000	0.000	0.000
468	A	1144	HOH	0	-0.033	-0.022	42.069	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	1145	HOH	0	-0.028	-0.017	26.202	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	1147	HOH	0	-0.005	-0.018	35.745	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	1148	HOH	0	0.009	0.012	33.289	0.001	0.001	0.000	0.000	0.000	0.000
472	A	1151	HOH	0	-0.035	-0.019	21.257	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	1152	HOH	0	0.033	0.025	45.461	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	1153	HOH	0	-0.032	-0.044	20.876	0.007	0.007	0.000	0.000	0.000	0.000
475	A	1154	HOH	0	-0.040	-0.024	32.589	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	1158	HOH	0	-0.020	-0.016	29.860	0.001	0.001	0.000	0.000	0.000	0.000
477	A	1162	HOH	0	0.001	0.004	35.072	0.001	0.001	0.000	0.000	0.000	0.000
478	A	1163	HOH	0	-0.010	-0.013	25.871	0.004	0.004	0.000	0.000	0.000	0.000
479	A	1164	HOH	0	0.009	-0.015	27.899	-0.003	-0.003	0.000	0.000	0.000	0.000
480	A	1165	HOH	0	-0.050	-0.039	30.116	0.001	0.001	0.000	0.000	0.000	0.000
481	A	1167	HOH	0	-0.024	-0.028	42.507	0.001	0.001	0.000	0.000	0.000	0.000
482	A	1168	HOH	0	-0.001	-0.004	40.441	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	1169	HOH	0	-0.026	-0.021	44.846	0.001	0.001	0.000	0.000	0.000	0.000
484	A	1170	HOH	0	-0.024	-0.017	48.130	0.001	0.001	0.000	0.000	0.000	0.000
485	A	1171	HOH	0	-0.002	-0.006	33.473	0.003	0.003	0.000	0.000	0.000	0.000
486	A	1172	HOH	0	0.005	0.000	39.332	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	1173	HOH	0	-0.045	-0.025	37.247	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	1176	HOH	0	-0.013	-0.007	48.803	0.000	0.000	0.000	0.000	0.000	0.000
489	A	1178	HOH	0	-0.011	-0.018	42.199	0.001	0.001	0.000	0.000	0.000	0.000
490	A	1179	HOH	0	-0.045	-0.038	40.047	0.002	0.002	0.000	0.000	0.000	0.000
491	A	1182	HOH	0	-0.060	-0.043	10.758	0.047	0.047	0.000	0.000	0.000	0.000
492	A	1183	HOH	0	-0.013	-0.003	21.014	0.011	0.011	0.000	0.000	0.000	0.000
493	A	1184	HOH	0	-0.053	-0.052	25.217	0.000	0.000	0.000	0.000	0.000	0.000
494	A	1185	HOH	0	-0.062	-0.051	18.641	0.008	0.008	0.000	0.000	0.000	0.000
495	A	1186	HOH	0	0.012	0.003	28.317	0.006	0.006	0.000	0.000	0.000	0.000
496	A	1187	HOH	0	-0.026	-0.037	40.639	0.001	0.001	0.000	0.000	0.000	0.000
497	A	1188	HOH	0	-0.014	-0.020	21.006	-0.004	-0.004	0.000	0.000	0.000	0.000
498	A	1191	HOH	0	0.022	0.018	19.548	-0.011	-0.011	0.000	0.000	0.000	0.000
499	A	1195	HOH	0	-0.017	-0.012	22.518	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:512:ALA)