FMO DATABASE

FMODB ID: PKGZ3

Calculation Name: 1QTS-A-Xray18

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QTS

Chain ID: A

ChEMBL ID:

UniProt ID: P17427

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	414
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3781620.867263
FMO2-HF: Nuclear repulsion	3671176.440845
FMO2-HF: Total energy	-110444.426419
FMO2-MP2: Total energy	-110761.290882

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:692:GLY)

Summations of interaction energy for fragment #1(A:692:GLY)

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.
-5.491	-12.018	13.648	-4.714	-2.409	0.022

Interaction energy analysis for fragmet #1(A:692:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.033

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	694	PRO	0	0.082	0.062	3.809	1.438	2.236	-0.004	-0.338	-0.457	0.001
4	A	695	GLY	0	0.033	0.024	6.411	0.140	0.140	0.000	0.000	0.000	0.000
5	A	696	ILE	0	0.025	0.000	8.060	0.119	0.119	0.000	0.000	0.000	0.000
6	A	697	ARG	1	0.793	0.888	5.541	0.197	0.197	0.000	0.000	0.000	0.000
7	A	698	LEU	0	0.013	0.012	9.245	0.113	0.113	0.000	0.000	0.000	0.000
8	A	699	GLY	0	-0.012	-0.007	12.882	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	700	SER	0	-0.002	0.001	9.317	-0.065	-0.065	0.000	0.000	0.000	0.000
10	A	701	SER	0	-0.004	-0.003	9.767	0.081	0.081	0.000	0.000	0.000	0.000
11	A	702	GLU	-1	-0.715	-0.827	4.894	0.349	0.443	-0.001	-0.004	-0.089	0.000
12	A	703	ASP	-1	-0.716	-0.822	9.311	0.338	0.338	0.000	0.000	0.000	0.000
13	A	704	ASN	0	-0.029	-0.023	11.248	0.123	0.123	0.000	0.000	0.000	0.000
14	A	705	PHE	0	0.017	0.022	9.279	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	706	ALA	0	0.078	0.030	9.520	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	707	ARG	1	0.859	0.922	11.398	-0.479	-0.479	0.000	0.000	0.000	0.000
17	A	708	PHE	0	-0.073	-0.031	14.287	-0.062	-0.062	0.000	0.000	0.000	0.000
18	A	709	VAL	0	0.055	0.030	12.080	-0.046	-0.046	0.000	0.000	0.000	0.000
19	A	710	CYS	0	-0.050	-0.017	15.372	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	711	LYS	1	0.845	0.931	18.505	-0.295	-0.295	0.000	0.000	0.000	0.000
21	A	712	ASN	0	0.036	0.040	19.190	0.028	0.028	0.000	0.000	0.000	0.000
22	A	713	ASN	0	0.053	0.037	21.475	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	714	GLY	0	0.018	0.011	21.410	0.021	0.021	0.000	0.000	0.000	0.000
24	A	715	VAL	0	0.037	0.016	20.291	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	716	LEU	0	-0.030	0.000	14.377	0.030	0.030	0.000	0.000	0.000	0.000
26	A	717	PHE	0	-0.003	-0.006	16.073	0.024	0.024	0.000	0.000	0.000	0.000
27	A	718	GLU	-1	-0.761	-0.843	18.152	0.081	0.081	0.000	0.000	0.000	0.000
28	A	719	ASN	0	0.035	0.038	20.253	0.012	0.012	0.000	0.000	0.000	0.000
29	A	720	GLN	0	-0.013	-0.024	22.038	0.000	0.000	0.000	0.000	0.000	0.000
30	A	721	LEU	0	-0.027	0.002	25.120	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	722	LEU	0	0.003	0.007	22.402	0.000	0.000	0.000	0.000	0.000	0.000
32	A	723	GLN	0	-0.041	-0.028	22.998	0.004	0.004	0.000	0.000	0.000	0.000
33	A	724	ILE	0	0.005	0.001	19.217	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	725	GLY	0	0.007	0.003	20.999	0.021	0.021	0.000	0.000	0.000	0.000
35	A	726	LEU	0	-0.001	-0.003	17.846	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	727	LYS	1	0.948	0.962	22.469	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	728	SER	0	-0.022	-0.018	21.382	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	729	GLU	-1	-0.992	-0.990	24.205	0.085	0.085	0.000	0.000	0.000	0.000
39	A	730	PHE	0	0.024	0.010	20.552	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	731	ARG	1	0.924	0.951	25.868	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	732	GLN	0	0.010	0.026	28.097	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	733	ASN	0	0.024	0.006	24.936	0.013	0.013	0.000	0.000	0.000	0.000
43	A	734	LEU	0	-0.021	-0.009	24.866	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	735	GLY	0	0.047	0.013	24.207	0.013	0.013	0.000	0.000	0.000	0.000
45	A	736	ARG	1	0.866	0.955	25.263	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	737	MET	0	0.022	0.020	18.399	0.004	0.004	0.000	0.000	0.000	0.000
47	A	738	PHE	0	-0.038	-0.023	24.189	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	739	ILE	0	0.007	-0.006	21.279	0.014	0.014	0.000	0.000	0.000	0.000
49	A	740	PHE	0	-0.027	-0.012	24.247	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	741	TYR	0	0.020	-0.032	22.568	0.007	0.007	0.000	0.000	0.000	0.000
51	A	742	GLY	0	0.045	0.025	26.212	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	743	ASN	0	0.007	0.013	27.413	0.002	0.002	0.000	0.000	0.000	0.000
53	A	744	LYS	1	0.808	0.870	25.182	-0.057	-0.057	0.000	0.000	0.000	0.000
54	A	745	THR	0	-0.045	-0.022	30.129	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	746	SER	0	0.009	0.005	32.755	0.002	0.002	0.000	0.000	0.000	0.000
56	A	747	THR	0	-0.061	-0.042	34.703	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	748	GLN	0	-0.041	-0.026	34.233	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	749	PHE	0	-0.057	-0.029	28.052	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	750	LEU	0	-0.001	-0.001	32.520	0.001	0.001	0.000	0.000	0.000	0.000
60	A	751	ASN	0	-0.006	-0.024	31.582	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	752	PHE	0	0.017	0.017	25.491	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	753	THR	0	0.034	0.004	26.486	0.005	0.005	0.000	0.000	0.000	0.000
63	A	754	PRO	0	0.015	0.025	23.535	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	755	THR	0	-0.058	-0.013	21.800	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	756	LEU	0	0.043	0.025	19.425	0.001	0.001	0.000	0.000	0.000	0.000
66	A	757	ILE	0	-0.005	0.004	16.734	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	758	CYS	0	-0.032	-0.012	15.647	0.012	0.012	0.000	0.000	0.000	0.000
68	A	759	ALA	0	0.027	0.010	12.834	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	760	ASP	-1	-0.862	-0.947	14.942	-0.250	-0.250	0.000	0.000	0.000	0.000
70	A	761	ASP	-1	-0.763	-0.826	14.668	-0.150	-0.150	0.000	0.000	0.000	0.000
71	A	762	LEU	0	0.029	0.026	13.159	0.038	0.038	0.000	0.000	0.000	0.000
72	A	763	GLN	0	-0.046	-0.042	16.025	0.041	0.041	0.000	0.000	0.000	0.000
73	A	764	THR	0	-0.066	-0.023	19.398	0.021	0.021	0.000	0.000	0.000	0.000
74	A	765	ASN	0	-0.005	-0.004	16.589	0.029	0.029	0.000	0.000	0.000	0.000
75	A	766	LEU	0	-0.008	0.000	16.708	0.028	0.028	0.000	0.000	0.000	0.000
76	A	767	ASN	0	-0.027	-0.009	20.010	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	768	LEU	0	-0.010	-0.002	18.607	0.017	0.017	0.000	0.000	0.000	0.000
78	A	769	GLN	0	0.011	0.003	23.162	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	770	THR	0	-0.046	-0.034	25.261	0.009	0.009	0.000	0.000	0.000	0.000
80	A	771	LYS	1	0.918	0.963	27.669	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	772	PRO	0	0.049	0.023	29.568	0.003	0.003	0.000	0.000	0.000	0.000
82	A	773	VAL	0	0.030	0.036	28.183	0.005	0.005	0.000	0.000	0.000	0.000
83	A	774	ASP	-1	-0.836	-0.918	31.124	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	775	PRO	0	-0.012	0.029	31.929	0.002	0.002	0.000	0.000	0.000	0.000
85	A	776	THR	0	-0.002	0.001	32.953	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	777	VAL	0	-0.019	-0.004	30.240	0.003	0.003	0.000	0.000	0.000	0.000
87	A	778	ASP	-1	-0.800	-0.893	33.562	0.005	0.005	0.000	0.000	0.000	0.000
88	A	779	GLY	0	-0.005	-0.003	34.185	0.002	0.002	0.000	0.000	0.000	0.000
89	A	780	GLY	0	0.027	0.012	33.524	0.000	0.000	0.000	0.000	0.000	0.000
90	A	781	ALA	0	-0.062	-0.011	34.061	0.004	0.004	0.000	0.000	0.000	0.000
91	A	782	GLN	0	0.034	0.009	29.079	0.007	0.007	0.000	0.000	0.000	0.000
92	A	783	VAL	0	-0.007	0.007	28.989	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	784	GLN	0	0.017	-0.004	28.524	0.009	0.009	0.000	0.000	0.000	0.000
94	A	785	GLN	0	-0.008	0.025	24.805	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	786	VAL	0	-0.032	-0.012	26.804	0.009	0.009	0.000	0.000	0.000	0.000
96	A	787	VAL	0	0.015	0.025	22.047	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	788	ASN	0	-0.034	-0.019	25.327	0.016	0.016	0.000	0.000	0.000	0.000
98	A	789	ILE	0	0.015	0.002	21.071	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	790	GLU	-1	-0.730	-0.842	23.663	0.000	0.000	0.000	0.000	0.000	0.000
100	A	791	CYS	0	-0.034	0.009	20.021	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	792	ILE	0	-0.013	-0.008	21.923	0.005	0.005	0.000	0.000	0.000	0.000
102	A	793	SER	0	0.014	0.002	20.793	0.007	0.007	0.000	0.000	0.000	0.000
103	A	794	ASP	-1	-0.746	-0.824	17.407	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	795	PHE	0	0.004	-0.001	13.863	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	796	THR	0	0.047	0.008	8.627	0.079	0.079	0.000	0.000	0.000	0.000
106	A	797	GLU	-1	-0.848	-0.891	7.739	-0.375	-0.375	0.000	0.000	0.000	0.000
107	A	798	ALA	0	-0.012	0.000	9.992	0.072	0.072	0.000	0.000	0.000	0.000
108	A	799	PRO	0	0.046	0.023	11.704	-0.078	-0.078	0.000	0.000	0.000	0.000
109	A	800	VAL	0	-0.034	-0.010	12.201	0.032	0.032	0.000	0.000	0.000	0.000
110	A	801	LEU	0	-0.007	0.010	14.667	0.000	0.000	0.000	0.000	0.000	0.000
111	A	802	ASN	0	0.015	-0.001	17.410	0.000	0.000	0.000	0.000	0.000	0.000
112	A	803	ILE	0	-0.001	-0.007	19.317	0.013	0.013	0.000	0.000	0.000	0.000
113	A	804	GLN	0	-0.004	0.008	22.370	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	805	PHE	0	-0.007	-0.009	24.324	0.008	0.008	0.000	0.000	0.000	0.000
115	A	806	ARG	1	0.936	0.976	28.161	0.034	0.034	0.000	0.000	0.000	0.000
116	A	807	TYR	0	0.059	0.042	29.879	0.008	0.008	0.000	0.000	0.000	0.000
117	A	808	GLY	0	0.033	0.026	31.733	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	809	GLY	0	-0.006	-0.008	34.673	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	810	THR	0	-0.051	-0.026	30.142	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	811	PHE	0	0.017	0.039	24.130	0.006	0.006	0.000	0.000	0.000	0.000
121	A	812	GLN	0	0.010	0.023	25.252	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	813	ASN	0	0.048	0.005	20.672	0.006	0.006	0.000	0.000	0.000	0.000
123	A	814	VAL	0	0.004	0.025	17.947	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	815	SER	0	0.015	0.008	14.966	0.005	0.005	0.000	0.000	0.000	0.000
125	A	816	VAL	0	-0.051	-0.014	13.408	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	817	LYS	1	0.883	0.934	5.557	-0.117	-0.117	0.000	0.000	0.000	0.000
127	A	818	LEU	0	0.064	0.013	12.320	0.053	0.053	0.000	0.000	0.000	0.000
128	A	819	PRO	0	-0.001	0.010	13.536	0.000	0.000	0.000	0.000	0.000	0.000
129	A	820	ILE	0	-0.006	0.005	14.530	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	821	THR	0	-0.013	-0.027	12.360	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	822	LEU	0	0.026	0.022	14.674	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	823	ASN	0	0.009	0.000	16.153	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	824	LYS	1	0.822	0.913	17.283	-0.248	-0.248	0.000	0.000	0.000	0.000
134	A	825	PHE	0	-0.037	-0.010	18.937	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	826	PHE	0	0.008	0.020	19.778	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	827	GLN	0	0.015	0.049	23.794	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	828	PRO	0	0.039	0.025	27.206	0.000	0.000	0.000	0.000	0.000	0.000
138	A	829	THR	0	-0.096	-0.061	28.073	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	830	GLU	-1	-0.715	-0.795	30.488	0.114	0.114	0.000	0.000	0.000	0.000
140	A	831	MET	0	-0.095	-0.028	30.331	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	832	ALA	0	0.066	0.052	34.655	0.005	0.005	0.000	0.000	0.000	0.000
142	A	833	SER	0	0.092	0.041	34.685	0.000	0.000	0.000	0.000	0.000	0.000
143	A	834	GLN	0	-0.043	-0.048	34.961	0.001	0.001	0.000	0.000	0.000	0.000
144	A	835	ASP	-1	-0.855	-0.920	35.472	0.057	0.057	0.000	0.000	0.000	0.000
145	A	836	PHE	0	0.041	0.005	26.689	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	837	PHE	0	-0.036	-0.017	31.318	0.000	0.000	0.000	0.000	0.000	0.000
147	A	838	GLN	0	-0.062	-0.005	32.886	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	839	ARG	1	0.913	0.936	30.136	-0.068	-0.068	0.000	0.000	0.000	0.000
149	A	840	TRP	0	-0.012	-0.011	23.563	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	841	LYS	1	0.866	0.915	28.734	-0.071	-0.071	0.000	0.000	0.000	0.000
151	A	842	GLN	0	0.008	0.011	30.778	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	843	LEU	0	-0.075	-0.011	23.466	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	844	SER	0	0.047	0.015	28.003	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	845	ASN	0	0.022	0.018	23.698	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	846	PRO	0	0.080	0.027	23.128	0.008	0.008	0.000	0.000	0.000	0.000
156	A	847	GLN	0	0.014	0.006	19.300	0.022	0.022	0.000	0.000	0.000	0.000
157	A	848	GLN	0	0.028	0.038	19.117	0.009	0.009	0.000	0.000	0.000	0.000
158	A	849	GLU	-1	-0.774	-0.838	20.554	0.133	0.133	0.000	0.000	0.000	0.000
159	A	850	VAL	0	-0.004	0.008	13.828	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	851	GLN	0	0.007	0.001	16.805	0.033	0.033	0.000	0.000	0.000	0.000
161	A	852	ASN	0	0.028	0.007	11.353	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	853	ILE	0	-0.006	0.001	14.993	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	854	PHE	0	-0.048	-0.004	13.178	0.030	0.030	0.000	0.000	0.000	0.000
164	A	855	LYS	1	0.954	0.956	14.652	-0.650	-0.650	0.000	0.000	0.000	0.000
165	A	856	ALA	0	0.012	0.023	15.052	0.099	0.099	0.000	0.000	0.000	0.000
166	A	857	LYS	1	0.831	0.917	8.855	-1.766	-1.766	0.000	0.000	0.000	0.000
167	A	858	HIS	0	-0.090	-0.050	14.376	-0.072	-0.072	0.000	0.000	0.000	0.000
168	A	859	PRO	0	0.022	0.004	18.580	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	860	MET	0	-0.028	0.014	21.439	0.004	0.004	0.000	0.000	0.000	0.000
170	A	861	ASP	-1	-0.767	-0.850	23.452	0.183	0.183	0.000	0.000	0.000	0.000
171	A	862	THR	0	0.057	0.036	25.031	0.015	0.015	0.000	0.000	0.000	0.000
172	A	863	GLU	-1	-0.874	-0.940	26.839	0.166	0.166	0.000	0.000	0.000	0.000
173	A	864	ILE	0	-0.014	0.000	21.828	0.004	0.004	0.000	0.000	0.000	0.000
174	A	865	THR	0	-0.014	-0.010	21.881	0.029	0.029	0.000	0.000	0.000	0.000
175	A	866	LYS	1	0.915	0.964	23.117	-0.151	-0.151	0.000	0.000	0.000	0.000
176	A	867	ALA	0	0.026	0.026	24.510	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	868	LYS	1	0.884	0.947	18.054	-0.427	-0.427	0.000	0.000	0.000	0.000
178	A	869	ILE	0	0.017	0.014	20.802	0.007	0.007	0.000	0.000	0.000	0.000
179	A	870	ILE	0	0.035	0.030	22.217	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	871	GLY	0	0.014	0.015	22.101	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	872	PHE	0	-0.055	-0.042	15.163	0.002	0.002	0.000	0.000	0.000	0.000
182	A	873	GLY	0	0.071	0.044	20.080	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	874	SER	0	-0.074	-0.040	22.702	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	875	ALA	0	0.015	0.019	24.440	0.003	0.003	0.000	0.000	0.000	0.000
185	A	876	LEU	0	-0.010	-0.002	25.833	0.013	0.013	0.000	0.000	0.000	0.000
186	A	877	LEU	0	-0.028	-0.012	28.004	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	878	GLU	-1	-0.818	-0.890	30.396	0.147	0.147	0.000	0.000	0.000	0.000
188	A	879	GLU	-1	-0.922	-0.978	32.856	0.092	0.092	0.000	0.000	0.000	0.000
189	A	880	VAL	0	-0.057	-0.018	30.910	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	881	ASP	-1	-0.703	-0.850	28.695	0.139	0.139	0.000	0.000	0.000	0.000
191	A	882	PRO	0	0.025	0.007	31.531	0.001	0.001	0.000	0.000	0.000	0.000
192	A	883	ASN	0	-0.014	0.013	30.649	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	884	PRO	0	0.058	0.020	31.265	0.009	0.009	0.000	0.000	0.000	0.000
194	A	885	ALA	0	-0.012	0.013	29.375	0.005	0.005	0.000	0.000	0.000	0.000
195	A	886	ASN	0	-0.043	-0.023	26.654	0.030	0.030	0.000	0.000	0.000	0.000
196	A	887	PHE	0	0.017	0.003	24.138	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	888	VAL	0	0.008	0.007	25.195	0.008	0.008	0.000	0.000	0.000	0.000
198	A	889	GLY	0	0.035	0.017	24.435	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	890	ALA	0	-0.004	-0.008	25.382	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	891	GLY	0	0.055	0.023	25.466	0.003	0.003	0.000	0.000	0.000	0.000
201	A	892	ILE	0	-0.050	-0.015	25.482	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	893	ILE	0	0.011	0.013	19.977	0.004	0.004	0.000	0.000	0.000	0.000
203	A	894	HIS	1	0.771	0.859	23.255	-0.075	-0.075	0.000	0.000	0.000	0.000
204	A	895	THR	0	0.033	-0.006	21.726	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	896	LYS	1	0.871	0.945	24.664	0.020	0.020	0.000	0.000	0.000	0.000
206	A	897	THR	0	-0.009	-0.008	24.940	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	898	THR	0	-0.011	0.006	24.507	0.001	0.001	0.000	0.000	0.000	0.000
208	A	899	GLN	0	0.057	0.042	25.623	0.013	0.013	0.000	0.000	0.000	0.000
209	A	900	ILE	0	-0.002	0.007	21.560	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	901	GLY	0	0.017	0.032	24.443	0.011	0.011	0.000	0.000	0.000	0.000
211	A	902	CYS	0	-0.054	-0.031	21.713	0.001	0.001	0.000	0.000	0.000	0.000
212	A	903	LEU	0	0.004	0.007	23.302	0.000	0.000	0.000	0.000	0.000	0.000
213	A	904	LEU	0	-0.019	-0.008	19.940	0.008	0.008	0.000	0.000	0.000	0.000
214	A	905	ARG	1	0.881	0.954	21.768	-0.168	-0.168	0.000	0.000	0.000	0.000
215	A	906	LEU	0	-0.003	-0.004	18.807	0.020	0.020	0.000	0.000	0.000	0.000
216	A	907	GLU	-1	-0.830	-0.899	21.951	0.168	0.168	0.000	0.000	0.000	0.000
217	A	908	PRO	0	0.019	0.006	22.558	0.023	0.023	0.000	0.000	0.000	0.000
218	A	909	ASN	0	0.005	0.010	22.977	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	910	LEU	0	0.071	-0.001	23.992	0.019	0.019	0.000	0.000	0.000	0.000
220	A	911	GLN	0	-0.031	0.001	25.935	0.013	0.013	0.000	0.000	0.000	0.000
221	A	912	ALA	0	-0.007	-0.004	23.323	0.001	0.001	0.000	0.000	0.000	0.000
222	A	913	GLN	0	-0.002	0.000	21.292	0.049	0.049	0.000	0.000	0.000	0.000
223	A	914	MET	0	-0.035	-0.015	17.339	0.038	0.038	0.000	0.000	0.000	0.000
224	A	915	TYR	0	0.020	0.022	17.655	-0.033	-0.033	0.000	0.000	0.000	0.000
225	A	916	ARG	1	0.889	0.948	18.237	-0.165	-0.165	0.000	0.000	0.000	0.000
226	A	917	LEU	0	-0.027	-0.001	14.919	-0.025	-0.025	0.000	0.000	0.000	0.000
227	A	918	THR	0	-0.007	-0.007	17.848	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	919	LEU	0	-0.017	-0.004	16.763	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	920	ARG	1	0.823	0.891	19.474	-0.114	-0.114	0.000	0.000	0.000	0.000
230	A	921	THR	0	-0.003	-0.017	19.762	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	922	SER	0	0.024	0.004	22.588	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	923	LYS	1	0.830	0.896	20.048	0.009	0.009	0.000	0.000	0.000	0.000
233	A	924	ASP	-1	-0.831	-0.905	18.314	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	925	THR	0	0.010	-0.024	15.422	0.023	0.023	0.000	0.000	0.000	0.000
235	A	926	VAL	0	-0.018	-0.003	14.908	0.021	0.021	0.000	0.000	0.000	0.000
236	A	927	SER	0	-0.026	-0.023	16.127	0.037	0.037	0.000	0.000	0.000	0.000
237	A	928	GLN	0	-0.008	0.001	9.582	0.045	0.045	0.000	0.000	0.000	0.000
238	A	929	ARG	1	0.865	0.941	7.892	-0.337	-0.337	0.000	0.000	0.000	0.000
239	A	930	LEU	0	-0.010	-0.022	12.043	0.096	0.096	0.000	0.000	0.000	0.000
240	A	931	CYS	0	-0.014	0.016	13.064	0.079	0.079	0.000	0.000	0.000	0.000
241	A	932	GLU	-1	-0.780	-0.879	8.109	0.272	0.272	0.000	0.000	0.000	0.000
242	A	933	LEU	0	-0.034	-0.019	9.820	0.208	0.208	0.000	0.000	0.000	0.000
243	A	934	LEU	0	0.050	0.029	11.404	0.072	0.072	0.000	0.000	0.000	0.000
244	A	935	SER	0	0.036	0.017	10.916	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	936	GLU	-1	-0.967	-0.964	7.931	2.229	2.229	0.000	0.000	0.000	0.000
246	A	937	GLN	0	-0.080	-0.044	10.997	-0.073	-0.073	0.000	0.000	0.000	0.000
247	A	938	PHE	-1	-0.761	-0.847	14.367	0.551	0.551	0.000	0.000	0.000	0.000
248	A	1	HOH	0	-0.006	-0.002	12.765	0.028	0.028	0.000	0.000	0.000	0.000
249	A	2	HOH	0	0.005	-0.004	11.800	0.032	0.032	0.000	0.000	0.000	0.000
250	A	3	HOH	0	-0.025	-0.023	22.629	0.005	0.005	0.000	0.000	0.000	0.000
251	A	4	HOH	0	-0.007	-0.008	28.732	0.002	0.002	0.000	0.000	0.000	0.000
252	A	5	HOH	0	-0.033	-0.028	23.010	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	6	HOH	0	0.016	0.012	19.173	0.008	0.008	0.000	0.000	0.000	0.000
254	A	7	HOH	0	0.000	0.004	30.712	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	8	HOH	0	-0.039	-0.026	30.222	0.000	0.000	0.000	0.000	0.000	0.000
256	A	9	HOH	0	0.007	-0.002	30.097	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	10	HOH	0	-0.015	-0.018	28.277	0.000	0.000	0.000	0.000	0.000	0.000
258	A	11	HOH	0	-0.018	-0.010	21.795	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	12	HOH	0	-0.022	-0.017	19.458	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	13	HOH	0	-0.078	-0.067	25.175	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	14	HOH	0	-0.003	-0.002	17.496	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	15	HOH	0	-0.061	-0.057	26.292	0.001	0.001	0.000	0.000	0.000	0.000
263	A	16	HOH	0	0.010	0.000	20.900	0.007	0.007	0.000	0.000	0.000	0.000
264	A	17	HOH	0	0.033	0.026	27.639	0.002	0.002	0.000	0.000	0.000	0.000
265	A	18	HOH	0	-0.010	-0.017	12.076	0.025	0.025	0.000	0.000	0.000	0.000
266	A	19	HOH	0	0.021	0.012	35.737	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	20	HOH	0	0.002	-0.004	13.418	0.025	0.025	0.000	0.000	0.000	0.000
268	A	21	HOH	0	-0.021	-0.025	21.774	0.006	0.006	0.000	0.000	0.000	0.000
269	A	22	HOH	0	-0.011	-0.015	23.582	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	23	HOH	0	-0.049	-0.040	29.654	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	24	HOH	0	-0.043	-0.034	26.851	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	25	HOH	0	-0.011	0.011	23.783	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	27	HOH	0	0.004	0.008	15.342	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	28	HOH	0	-0.032	-0.026	26.422	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	29	HOH	0	-0.021	-0.032	15.068	0.001	0.001	0.000	0.000	0.000	0.000
276	A	31	HOH	0	-0.045	-0.032	29.274	0.001	0.001	0.000	0.000	0.000	0.000
277	A	32	HOH	0	0.025	0.020	24.012	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	33	HOH	0	-0.029	-0.015	25.641	0.002	0.002	0.000	0.000	0.000	0.000
279	A	34	HOH	0	-0.048	-0.038	25.628	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	35	HOH	0	-0.055	-0.036	39.397	0.000	0.000	0.000	0.000	0.000	0.000
281	A	36	HOH	0	-0.079	-0.091	12.892	0.021	0.021	0.000	0.000	0.000	0.000
282	A	37	HOH	0	0.059	0.039	34.267	0.000	0.000	0.000	0.000	0.000	0.000
283	A	38	HOH	0	-0.014	-0.007	20.645	0.006	0.006	0.000	0.000	0.000	0.000
284	A	39	HOH	0	-0.027	-0.017	28.338	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	40	HOH	0	-0.052	-0.048	5.110	0.380	0.380	0.000	0.000	0.000	0.000
286	A	41	HOH	0	-0.013	-0.004	27.998	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	42	HOH	0	-0.007	-0.032	18.818	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	43	HOH	0	0.021	0.001	26.610	0.000	0.000	0.000	0.000	0.000	0.000
289	A	45	HOH	0	-0.006	-0.010	10.202	-0.057	-0.057	0.000	0.000	0.000	0.000
290	A	46	HOH	0	0.006	-0.001	16.596	0.002	0.002	0.000	0.000	0.000	0.000
291	A	47	HOH	0	-0.027	-0.016	26.123	0.001	0.001	0.000	0.000	0.000	0.000
292	A	48	HOH	0	-0.056	-0.039	30.832	0.002	0.002	0.000	0.000	0.000	0.000
293	A	50	HOH	0	0.003	0.009	14.868	0.005	0.005	0.000	0.000	0.000	0.000
294	A	51	HOH	0	0.037	0.025	35.876	0.001	0.001	0.000	0.000	0.000	0.000
295	A	52	HOH	0	0.012	0.014	28.886	0.004	0.004	0.000	0.000	0.000	0.000
296	A	53	HOH	0	0.001	0.011	18.638	0.005	0.005	0.000	0.000	0.000	0.000
297	A	54	HOH	0	0.017	0.009	28.550	0.001	0.001	0.000	0.000	0.000	0.000
298	A	55	HOH	0	-0.021	-0.013	23.236	0.001	0.001	0.000	0.000	0.000	0.000
299	A	56	HOH	0	0.031	0.020	29.356	0.001	0.001	0.000	0.000	0.000	0.000
300	A	57	HOH	0	-0.004	-0.005	30.154	0.004	0.004	0.000	0.000	0.000	0.000
301	A	58	HOH	0	0.002	0.008	13.864	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	59	HOH	0	0.000	-0.014	23.560	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	60	HOH	0	-0.032	-0.017	27.151	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	62	HOH	0	-0.033	-0.028	11.886	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	64	HOH	0	-0.030	-0.026	33.909	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	65	HOH	0	-0.001	-0.002	36.509	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	66	HOH	0	0.007	0.000	23.398	0.007	0.007	0.000	0.000	0.000	0.000
308	A	67	HOH	0	-0.037	-0.024	24.785	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	68	HOH	0	0.009	0.016	32.428	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	71	HOH	0	0.008	-0.007	20.981	0.001	0.001	0.000	0.000	0.000	0.000
311	A	73	HOH	0	-0.012	-0.024	12.945	0.015	0.015	0.000	0.000	0.000	0.000
312	A	74	HOH	0	0.005	0.005	24.057	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	75	HOH	0	-0.019	-0.011	37.611	0.001	0.001	0.000	0.000	0.000	0.000
314	A	76	HOH	0	-0.021	-0.017	34.054	0.000	0.000	0.000	0.000	0.000	0.000
315	A	77	HOH	0	0.035	0.021	34.989	0.001	0.001	0.000	0.000	0.000	0.000
316	A	78	HOH	0	0.032	0.023	32.905	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	80	HOH	0	0.014	0.015	17.735	0.010	0.010	0.000	0.000	0.000	0.000
318	A	81	HOH	0	-0.063	-0.049	30.309	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	82	HOH	0	-0.015	-0.010	20.854	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	83	HOH	0	-0.004	0.005	26.881	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	84	HOH	0	-0.005	-0.023	28.687	0.006	0.006	0.000	0.000	0.000	0.000
322	A	85	HOH	0	-0.002	-0.016	15.660	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	87	HOH	0	-0.055	-0.062	8.220	0.078	0.078	0.000	0.000	0.000	0.000
324	A	88	HOH	0	-0.003	0.002	9.011	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	89	HOH	0	0.000	-0.008	12.288	0.000	0.000	0.000	0.000	0.000	0.000
326	A	90	HOH	0	-0.027	-0.023	30.253	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	91	HOH	0	-0.025	-0.030	12.241	0.057	0.057	0.000	0.000	0.000	0.000
328	A	92	HOH	0	-0.003	0.007	30.537	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	93	HOH	0	0.065	0.046	29.429	0.003	0.003	0.000	0.000	0.000	0.000
330	A	95	HOH	0	-0.003	-0.021	12.479	0.072	0.072	0.000	0.000	0.000	0.000
331	A	96	HOH	0	-0.027	-0.045	32.833	0.002	0.002	0.000	0.000	0.000	0.000
332	A	97	HOH	0	0.043	0.023	26.657	0.003	0.003	0.000	0.000	0.000	0.000
333	A	99	HOH	0	-0.028	-0.026	13.153	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	100	HOH	0	-0.024	-0.035	30.567	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	102	HOH	0	0.029	0.022	25.733	0.004	0.004	0.000	0.000	0.000	0.000
336	A	103	HOH	0	-0.035	-0.031	36.674	0.001	0.001	0.000	0.000	0.000	0.000
337	A	106	HOH	0	0.001	-0.023	33.655	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	109	HOH	0	-0.010	-0.016	26.089	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	110	HOH	0	0.026	0.013	36.653	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	111	HOH	0	-0.027	-0.016	29.592	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	112	HOH	0	-0.013	-0.027	25.272	0.000	0.000	0.000	0.000	0.000	0.000
342	A	114	HOH	0	-0.015	-0.013	18.496	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	116	HOH	0	0.040	0.022	16.423	0.016	0.016	0.000	0.000	0.000	0.000
344	A	118	HOH	0	0.032	0.013	18.786	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	121	HOH	0	-0.001	0.009	12.719	-0.025	-0.025	0.000	0.000	0.000	0.000
346	A	122	HOH	0	0.036	0.020	26.411	0.004	0.004	0.000	0.000	0.000	0.000
347	A	123	HOH	0	0.046	0.029	39.549	0.002	0.002	0.000	0.000	0.000	0.000
348	A	124	HOH	0	-0.013	-0.005	9.491	-0.018	-0.018	0.000	0.000	0.000	0.000
349	A	127	HOH	0	-0.040	-0.026	27.703	0.001	0.001	0.000	0.000	0.000	0.000
350	A	128	HOH	0	0.024	0.025	12.409	-0.057	-0.057	0.000	0.000	0.000	0.000
351	A	130	HOH	0	0.044	0.029	35.953	0.002	0.002	0.000	0.000	0.000	0.000
352	A	131	HOH	0	0.024	0.019	20.273	-0.007	-0.007	0.000	0.000	0.000	0.000
353	A	132	HOH	0	0.029	0.018	26.119	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	133	HOH	0	-0.016	-0.003	37.542	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	135	HOH	0	0.024	0.010	34.245	0.001	0.001	0.000	0.000	0.000	0.000
356	A	136	HOH	0	0.004	0.001	20.340	0.003	0.003	0.000	0.000	0.000	0.000
357	A	137	HOH	0	-0.045	-0.034	29.915	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	138	HOH	0	-0.030	-0.025	7.826	-0.065	-0.065	0.000	0.000	0.000	0.000
359	A	139	HOH	0	-0.030	-0.038	29.224	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	140	HOH	0	-0.067	-0.056	31.887	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	141	HOH	0	-0.001	-0.006	29.205	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	143	HOH	0	-0.056	-0.036	28.029	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	146	HOH	0	-0.049	-0.029	15.081	0.014	0.014	0.000	0.000	0.000	0.000
364	A	148	HOH	0	-0.029	-0.022	17.764	0.002	0.002	0.000	0.000	0.000	0.000
365	A	149	HOH	0	0.000	0.004	9.806	-0.013	-0.013	0.000	0.000	0.000	0.000
366	A	151	HOH	0	-0.037	-0.020	24.765	0.002	0.002	0.000	0.000	0.000	0.000
367	A	152	HOH	0	-0.043	-0.032	28.901	0.002	0.002	0.000	0.000	0.000	0.000
368	A	153	HOH	0	-0.015	-0.017	10.657	0.025	0.025	0.000	0.000	0.000	0.000
369	A	154	HOH	0	0.036	0.016	29.435	0.002	0.002	0.000	0.000	0.000	0.000
370	A	155	HOH	0	-0.058	-0.053	26.058	0.001	0.001	0.000	0.000	0.000	0.000
371	A	156	HOH	0	-0.036	-0.020	18.508	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	157	HOH	0	0.050	0.031	33.799	0.000	0.000	0.000	0.000	0.000	0.000
373	A	159	HOH	0	0.016	0.011	28.085	0.002	0.002	0.000	0.000	0.000	0.000
374	A	160	HOH	0	-0.037	-0.038	22.942	0.000	0.000	0.000	0.000	0.000	0.000
375	A	161	HOH	0	-0.019	-0.015	31.130	0.002	0.002	0.000	0.000	0.000	0.000
376	A	162	HOH	0	-0.025	-0.016	6.771	0.121	0.121	0.000	0.000	0.000	0.000
377	A	163	HOH	0	-0.044	-0.032	28.448	0.000	0.000	0.000	0.000	0.000	0.000
378	A	167	HOH	0	-0.054	-0.047	15.278	0.010	0.010	0.000	0.000	0.000	0.000
379	A	168	HOH	0	0.053	0.037	35.366	0.000	0.000	0.000	0.000	0.000	0.000
380	A	169	HOH	0	-0.048	-0.043	20.670	0.003	0.003	0.000	0.000	0.000	0.000
381	A	171	HOH	0	-0.044	-0.053	31.115	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	172	HOH	0	-0.016	-0.012	26.515	0.001	0.001	0.000	0.000	0.000	0.000
383	A	174	HOH	0	-0.013	-0.021	21.245	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	175	HOH	0	0.023	0.015	23.809	0.005	0.005	0.000	0.000	0.000	0.000
385	A	177	HOH	0	-0.030	-0.019	27.715	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	179	HOH	0	-0.036	-0.022	6.116	0.003	0.003	0.000	0.000	0.000	0.000
387	A	180	HOH	0	-0.042	-0.035	28.930	0.002	0.002	0.000	0.000	0.000	0.000
388	A	181	HOH	0	-0.026	-0.017	28.043	0.001	0.001	0.000	0.000	0.000	0.000
389	A	183	HOH	0	-0.055	-0.053	28.329	0.003	0.003	0.000	0.000	0.000	0.000
390	A	186	HOH	0	-0.004	-0.003	33.201	0.002	0.002	0.000	0.000	0.000	0.000
391	A	188	HOH	0	-0.030	-0.021	35.121	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	189	HOH	0	-0.027	-0.022	34.355	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	190	HOH	0	-0.038	-0.026	24.273	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	192	HOH	0	0.024	0.020	28.229	0.001	0.001	0.000	0.000	0.000	0.000
395	A	196	HOH	0	0.042	0.021	23.725	0.000	0.000	0.000	0.000	0.000	0.000
396	A	199	HOH	0	-0.026	-0.022	33.424	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	202	HOH	0	-0.029	-0.017	15.792	0.023	0.023	0.000	0.000	0.000	0.000
398	A	205	HOH	0	-0.030	-0.020	23.019	0.002	0.002	0.000	0.000	0.000	0.000
399	A	206	HOH	0	0.010	0.012	35.318	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	207	HOH	0	0.029	0.023	12.594	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	209	HOH	0	0.013	0.004	26.592	0.000	0.000	0.000	0.000	0.000	0.000
402	A	210	HOH	0	0.033	0.021	15.309	0.009	0.009	0.000	0.000	0.000	0.000
403	A	211	HOH	0	-0.001	-0.010	22.411	-0.007	-0.007	0.000	0.000	0.000	0.000
404	A	214	HOH	0	-0.031	-0.024	8.547	0.000	0.000	0.000	0.000	0.000	0.000
405	A	215	HOH	0	0.048	0.036	36.829	0.001	0.001	0.000	0.000	0.000	0.000
406	A	217	HOH	0	-0.016	-0.011	15.383	0.002	0.002	0.000	0.000	0.000	0.000
407	A	228	HOH	0	-0.012	-0.007	32.245	0.001	0.001	0.000	0.000	0.000	0.000
408	A	229	HOH	0	-0.021	-0.026	1.885	-7.967	-15.386	13.653	-4.372	-1.863	0.021
409	A	231	HOH	0	-0.024	-0.011	22.756	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	235	HOH	0	0.023	0.008	31.660	0.003	0.003	0.000	0.000	0.000	0.000
411	A	238	HOH	0	-0.012	-0.028	38.048	0.000	0.000	0.000	0.000	0.000	0.000
412	A	239	HOH	0	0.014	0.034	13.881	-0.014	-0.014	0.000	0.000	0.000	0.000
413	A	243	HOH	0	-0.001	-0.004	17.260	0.010	0.010	0.000	0.000	0.000	0.000
414	A	244	HOH	0	-0.005	-0.020	23.736	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:692:GLY)