FMO DATABASE

FMODB ID: XN2KQ

Calculation Name: 4B89-A-Xray34

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B89

Chain ID: A

ChEMBL ID:

UniProt ID: P25655

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	399
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3615950.605582
FMO2-HF: Nuclear repulsion	3511825.617528
FMO2-HF: Total energy	-104124.988055
FMO2-MP2: Total energy	-104427.944629

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:769:ACE)

Summations of interaction energy for fragment #1(A:769:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
11.311	4.737	5.775	2.622	-1.822	-0.015

Interaction energy analysis for fragmet #1(A:769:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : -0.004

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	771	MET	0	-0.020	-0.001	3.746	1.545	2.220	-0.016	-0.210	-0.449	0.000
4	A	772	ILE	0	-0.010	0.009	6.808	-0.041	-0.041	0.000	0.000	0.000	0.000
5	A	773	PRO	0	0.042	0.015	10.455	0.061	0.061	0.000	0.000	0.000	0.000
6	A	774	LEU	0	-0.030	-0.009	13.198	0.038	0.038	0.000	0.000	0.000	0.000
7	A	775	LYS	1	0.910	0.950	15.707	0.135	0.135	0.000	0.000	0.000	0.000
8	A	776	PHE	0	0.008	0.009	19.290	0.009	0.009	0.000	0.000	0.000	0.000
9	A	777	PHE	0	0.008	-0.008	17.144	0.023	0.023	0.000	0.000	0.000	0.000
10	A	778	ALA	0	0.012	0.017	18.262	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	779	VAL	0	-0.018	-0.006	17.437	0.020	0.020	0.000	0.000	0.000	0.000
12	A	780	ASP	-1	-0.760	-0.836	20.108	-0.047	-0.047	0.000	0.000	0.000	0.000
13	A	781	GLU	-1	-0.784	-0.889	21.088	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	782	VAL	0	-0.029	-0.020	24.106	0.002	0.002	0.000	0.000	0.000	0.000
15	A	783	SER	0	-0.022	0.004	26.479	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	784	CYS	0	-0.027	-0.019	29.263	0.006	0.006	0.000	0.000	0.000	0.000
17	A	785	GLN	0	0.029	0.023	31.168	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	786	ILE	0	-0.021	-0.004	33.051	0.000	0.000	0.000	0.000	0.000	0.000
19	A	787	ASN	0	0.052	0.019	30.886	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	788	GLN	0	-0.017	-0.014	27.373	0.009	0.009	0.000	0.000	0.000	0.000
21	A	789	GLU	-1	-0.831	-0.899	28.524	0.019	0.019	0.000	0.000	0.000	0.000
22	A	790	GLY	0	0.020	0.014	26.739	0.004	0.004	0.000	0.000	0.000	0.000
23	A	791	ALA	0	0.024	0.025	27.388	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	792	PRO	0	0.076	0.060	29.383	0.006	0.006	0.000	0.000	0.000	0.000
25	A	793	LYS	1	1.018	0.989	30.776	-0.048	-0.048	0.000	0.000	0.000	0.000
26	A	794	ASP	-1	-0.727	-0.833	32.358	0.040	0.040	0.000	0.000	0.000	0.000
27	A	795	VAL	0	-0.002	0.000	32.238	0.000	0.000	0.000	0.000	0.000	0.000
28	A	796	VAL	0	-0.021	-0.011	28.295	0.002	0.002	0.000	0.000	0.000	0.000
29	A	797	GLU	-1	-0.817	-0.865	31.066	0.054	0.054	0.000	0.000	0.000	0.000
30	A	798	LYS	1	0.969	0.995	33.577	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	799	VAL	0	-0.011	-0.005	30.097	0.000	0.000	0.000	0.000	0.000	0.000
32	A	800	LEU	0	-0.028	-0.015	27.770	0.002	0.002	0.000	0.000	0.000	0.000
33	A	801	PHE	0	0.008	0.017	31.552	0.001	0.001	0.000	0.000	0.000	0.000
34	A	802	VAL	0	-0.002	-0.005	34.521	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	803	LEU	0	-0.022	-0.019	28.294	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	804	ASN	0	0.029	0.017	30.811	0.006	0.006	0.000	0.000	0.000	0.000
37	A	805	ASN	0	-0.025	-0.007	33.304	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	806	VAL	0	-0.054	0.003	34.049	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	807	THR	0	0.043	0.016	36.195	0.002	0.002	0.000	0.000	0.000	0.000
40	A	808	LEU	0	0.056	0.004	37.581	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	809	ALA	0	0.027	0.029	39.990	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	810	ASN	0	0.010	0.013	40.094	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	811	LEU	0	0.036	0.021	36.971	0.000	0.000	0.000	0.000	0.000	0.000
44	A	812	ASN	0	0.025	-0.002	40.066	0.001	0.001	0.000	0.000	0.000	0.000
45	A	813	ASN	0	0.070	0.038	42.418	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	814	LYS	1	0.869	0.935	37.955	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	815	VAL	0	0.012	0.001	36.744	0.001	0.001	0.000	0.000	0.000	0.000
48	A	816	ASP	-1	-0.893	-0.937	38.846	0.025	0.025	0.000	0.000	0.000	0.000
49	A	817	GLU	-1	-0.925	-0.965	39.931	0.031	0.031	0.000	0.000	0.000	0.000
50	A	818	LEU	0	0.008	0.015	33.109	0.000	0.000	0.000	0.000	0.000	0.000
51	A	819	LYS	1	0.879	0.945	36.907	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	820	LYS	1	0.924	0.980	38.711	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	821	SER	0	-0.004	0.013	35.524	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	822	LEU	0	-0.019	-0.014	30.681	0.000	0.000	0.000	0.000	0.000	0.000
55	A	823	THR	0	0.048	0.031	34.673	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	824	PRO	0	0.068	0.003	33.578	0.002	0.002	0.000	0.000	0.000	0.000
57	A	825	ASN	0	-0.021	0.016	32.033	0.000	0.000	0.000	0.000	0.000	0.000
58	A	826	TYR	0	-0.006	0.007	29.719	0.001	0.001	0.000	0.000	0.000	0.000
59	A	827	PHE	0	0.035	0.012	28.894	0.005	0.005	0.000	0.000	0.000	0.000
60	A	828	SER	0	0.028	0.037	24.171	0.008	0.008	0.000	0.000	0.000	0.000
61	A	829	TRP	0	0.064	0.023	24.147	0.006	0.006	0.000	0.000	0.000	0.000
62	A	830	PHE	0	0.029	-0.003	24.483	0.010	0.010	0.000	0.000	0.000	0.000
63	A	831	SER	0	0.006	-0.019	24.113	0.006	0.006	0.000	0.000	0.000	0.000
64	A	832	THR	0	0.044	0.031	18.874	0.008	0.008	0.000	0.000	0.000	0.000
65	A	833	TYR	0	-0.009	-0.001	20.498	0.016	0.016	0.000	0.000	0.000	0.000
66	A	834	LEU	0	0.017	0.005	22.338	0.012	0.012	0.000	0.000	0.000	0.000
67	A	835	VAL	0	-0.002	-0.002	18.968	0.009	0.009	0.000	0.000	0.000	0.000
68	A	836	THR	0	-0.065	-0.049	16.829	0.019	0.019	0.000	0.000	0.000	0.000
69	A	837	GLN	0	-0.004	0.003	17.900	0.031	0.031	0.000	0.000	0.000	0.000
70	A	838	ARG	1	0.893	0.962	20.797	-0.095	-0.095	0.000	0.000	0.000	0.000
71	A	839	ALA	0	0.009	0.011	21.999	0.004	0.004	0.000	0.000	0.000	0.000
72	A	840	LYS	1	0.889	0.959	13.416	-0.293	-0.293	0.000	0.000	0.000	0.000
73	A	841	THR	0	0.011	0.007	18.661	0.007	0.007	0.000	0.000	0.000	0.000
74	A	842	GLU	-1	-0.760	-0.836	21.018	0.108	0.108	0.000	0.000	0.000	0.000
75	A	843	PRO	0	0.006	-0.002	23.449	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	844	ASN	0	0.034	0.011	25.874	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	845	TYR	0	0.023	0.021	28.155	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	846	HIS	0	-0.051	-0.010	23.446	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	847	ASP	-1	-0.765	-0.878	28.470	0.040	0.040	0.000	0.000	0.000	0.000
80	A	848	LEU	0	0.027	0.024	32.071	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	849	TYR	0	0.042	0.046	26.406	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	850	SER	0	-0.055	-0.034	30.163	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	851	LYS	1	0.897	0.938	31.253	-0.043	-0.043	0.000	0.000	0.000	0.000
84	A	852	VAL	0	0.051	0.033	32.461	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	853	ILE	0	-0.023	-0.008	28.117	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	854	VAL	0	-0.019	-0.010	32.669	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	855	ALA	0	0.009	0.011	35.606	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	856	MET	0	-0.015	-0.011	33.796	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	857	GLY	0	-0.030	0.002	36.719	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	858	SER	0	-0.003	0.030	33.772	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	859	GLY	0	0.036	-0.002	33.640	0.002	0.002	0.000	0.000	0.000	0.000
92	A	860	LEU	0	0.041	0.020	30.349	0.001	0.001	0.000	0.000	0.000	0.000
93	A	861	LEU	0	-0.018	0.000	28.854	0.001	0.001	0.000	0.000	0.000	0.000
94	A	862	HIS	0	-0.026	-0.012	28.527	0.000	0.000	0.000	0.000	0.000	0.000
95	A	863	GLN	0	0.055	0.086	27.801	0.000	0.000	0.000	0.000	0.000	0.000
96	A	864	PHE	0	0.062	0.023	24.603	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	865	MET	0	-0.009	0.025	23.722	0.007	0.007	0.000	0.000	0.000	0.000
98	A	866	VAL	0	0.012	0.014	23.228	0.007	0.007	0.000	0.000	0.000	0.000
99	A	867	ASN	0	0.021	0.037	21.220	0.007	0.007	0.000	0.000	0.000	0.000
100	A	868	VAL	0	0.042	0.024	18.532	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	869	THR	0	-0.034	-0.033	18.035	0.017	0.017	0.000	0.000	0.000	0.000
102	A	870	LEU	0	-0.022	-0.012	18.022	0.010	0.010	0.000	0.000	0.000	0.000
103	A	871	ARG	1	0.871	0.926	15.474	0.018	0.018	0.000	0.000	0.000	0.000
104	A	872	GLN	0	0.061	0.017	13.481	0.034	0.034	0.000	0.000	0.000	0.000
105	A	873	LEU	0	0.006	-0.003	13.176	0.033	0.033	0.000	0.000	0.000	0.000
106	A	874	PHE	0	0.005	0.014	12.108	0.016	0.016	0.000	0.000	0.000	0.000
107	A	875	VAL	0	0.012	0.011	7.944	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	876	LEU	0	-0.008	0.008	8.739	0.022	0.022	0.000	0.000	0.000	0.000
109	A	877	LEU	0	-0.004	-0.006	10.192	0.007	0.007	0.000	0.000	0.000	0.000
110	A	878	SER	0	0.024	0.015	9.420	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	879	THR	0	0.018	0.008	4.907	-0.116	-0.116	0.000	0.000	0.000	0.000
112	A	880	LYS	1	0.947	0.980	5.628	0.913	0.913	0.000	0.000	0.000	0.000
113	A	881	ASP	-1	-0.724	-0.839	5.001	0.661	0.661	0.000	0.000	0.000	0.000
114	A	882	GLU	-1	-0.698	-0.824	6.713	0.294	0.294	0.000	0.000	0.000	0.000
115	A	883	GLN	0	-0.050	-0.034	9.177	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	884	ALA	0	-0.002	0.009	5.587	0.049	0.049	0.000	0.000	0.000	0.000
117	A	885	ILE	0	-0.031	0.009	7.427	0.057	0.057	0.000	0.000	0.000	0.000
118	A	886	ASP	-1	-0.738	-0.843	10.034	0.249	0.249	0.000	0.000	0.000	0.000
119	A	887	LYS	1	0.913	0.934	12.450	-0.354	-0.354	0.000	0.000	0.000	0.000
120	A	888	LYS	1	0.870	0.956	15.851	-0.173	-0.173	0.000	0.000	0.000	0.000
121	A	889	HIS	0	0.076	0.042	14.483	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	890	LEU	0	0.017	0.022	14.562	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	891	LYS	1	0.876	0.935	16.294	-0.159	-0.159	0.000	0.000	0.000	0.000
124	A	892	ASN	0	-0.040	-0.032	19.563	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	893	LEU	0	0.053	0.019	15.636	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	894	ALA	0	0.011	0.021	19.644	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	895	SER	0	0.021	0.014	21.158	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	896	TRP	0	0.020	0.010	22.044	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	897	LEU	0	0.054	0.021	21.570	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	898	GLY	0	0.014	0.017	24.094	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	899	CYS	0	-0.050	-0.024	26.967	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	900	ILE	0	0.039	0.030	24.912	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	901	THR	0	-0.021	-0.016	26.918	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	902	LEU	0	0.021	0.011	28.674	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	903	ALA	0	0.043	0.031	31.106	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	904	LEU	0	-0.027	0.000	31.943	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	905	ASN	0	-0.012	-0.006	34.585	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	906	LYS	1	0.915	0.982	31.949	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	907	PRO	0	0.005	0.004	31.546	0.002	0.002	0.000	0.000	0.000	0.000
140	A	908	ILE	0	0.067	0.042	24.936	0.001	0.001	0.000	0.000	0.000	0.000
141	A	909	LYS	1	0.897	0.958	27.309	0.007	0.007	0.000	0.000	0.000	0.000
142	A	910	HIS	0	0.068	0.017	26.359	0.003	0.003	0.000	0.000	0.000	0.000
143	A	911	LYS	1	0.887	0.947	26.042	0.023	0.023	0.000	0.000	0.000	0.000
144	A	912	ASN	0	-0.034	-0.015	22.738	0.002	0.002	0.000	0.000	0.000	0.000
145	A	913	ILE	0	0.036	0.017	20.838	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	914	ALA	0	0.007	0.024	23.079	0.006	0.006	0.000	0.000	0.000	0.000
147	A	915	PHE	0	0.026	-0.010	23.806	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	916	ARG	1	0.900	0.930	24.793	0.018	0.018	0.000	0.000	0.000	0.000
149	A	917	GLU	-1	-0.810	-0.895	24.686	-0.054	-0.054	0.000	0.000	0.000	0.000
150	A	918	MET	0	-0.004	0.013	18.934	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	919	LEU	0	-0.001	0.002	21.059	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	920	ILE	0	0.007	0.008	23.007	0.000	0.000	0.000	0.000	0.000	0.000
153	A	921	GLU	-1	-0.844	-0.939	19.016	-0.121	-0.121	0.000	0.000	0.000	0.000
154	A	922	ALA	0	-0.006	-0.005	18.476	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	923	TYR	0	-0.012	0.007	19.425	0.003	0.003	0.000	0.000	0.000	0.000
156	A	924	LYS	1	0.899	0.950	21.698	0.072	0.072	0.000	0.000	0.000	0.000
157	A	925	GLU	-1	-0.903	-0.941	16.156	-0.173	-0.173	0.000	0.000	0.000	0.000
158	A	926	ASN	0	-0.058	-0.005	16.279	0.008	0.008	0.000	0.000	0.000	0.000
159	A	927	ARG	1	0.820	0.900	9.640	0.052	0.052	0.000	0.000	0.000	0.000
160	A	928	LEU	0	0.014	0.001	16.297	0.019	0.019	0.000	0.000	0.000	0.000
161	A	929	GLU	-1	-0.797	-0.867	16.557	0.089	0.089	0.000	0.000	0.000	0.000
162	A	930	ILE	0	-0.005	0.015	12.649	0.030	0.030	0.000	0.000	0.000	0.000
163	A	931	VAL	0	0.012	-0.013	15.926	0.007	0.007	0.000	0.000	0.000	0.000
164	A	932	VAL	0	0.016	0.017	18.495	0.001	0.001	0.000	0.000	0.000	0.000
165	A	933	PRO	0	-0.014	-0.013	19.081	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	934	PHE	0	0.028	0.014	18.050	0.002	0.002	0.000	0.000	0.000	0.000
167	A	935	VAL	0	0.025	0.003	20.158	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	936	THR	0	-0.042	-0.017	23.371	0.001	0.001	0.000	0.000	0.000	0.000
169	A	937	LYS	1	0.912	0.960	22.526	-0.083	-0.083	0.000	0.000	0.000	0.000
170	A	938	ILE	0	-0.002	0.020	21.540	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	939	LEU	0	0.007	-0.007	25.337	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	940	GLN	0	0.120	0.088	28.197	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	941	ARG	1	0.809	0.928	27.530	-0.060	-0.060	0.000	0.000	0.000	0.000
174	A	942	ALA	0	-0.024	-0.024	30.679	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	943	SER	0	-0.042	-0.023	33.111	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	944	GLU	-1	-0.823	-0.917	35.413	0.022	0.022	0.000	0.000	0.000	0.000
177	A	945	SER	0	-0.094	-0.031	35.093	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	946	LYS	1	0.991	0.984	36.889	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	947	ILE	0	-0.028	-0.002	37.197	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	948	PHE	0	-0.003	-0.012	34.020	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	949	LYS	1	0.951	1.035	35.643	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	950	PRO	0	0.010	0.034	36.398	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	951	PRO	0	0.052	0.029	39.028	0.001	0.001	0.000	0.000	0.000	0.000
184	A	952	ASN	0	0.032	0.009	36.017	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	953	PRO	0	0.072	0.022	37.159	0.001	0.001	0.000	0.000	0.000	0.000
186	A	954	TRP	0	-0.024	0.005	28.177	0.000	0.000	0.000	0.000	0.000	0.000
187	A	955	THR	0	0.030	-0.020	32.465	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	956	VAL	0	0.035	0.013	33.094	0.001	0.001	0.000	0.000	0.000	0.000
189	A	957	GLY	0	0.006	0.009	33.876	0.000	0.000	0.000	0.000	0.000	0.000
190	A	958	ILE	0	-0.001	0.007	27.958	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	959	LEU	0	0.014	0.011	30.218	0.001	0.001	0.000	0.000	0.000	0.000
192	A	960	LYS	1	0.851	0.910	32.350	0.004	0.004	0.000	0.000	0.000	0.000
193	A	961	LEU	0	0.010	0.024	27.214	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	962	LEU	0	-0.012	-0.008	25.782	0.000	0.000	0.000	0.000	0.000	0.000
195	A	963	ILE	0	-0.002	0.006	29.180	0.002	0.002	0.000	0.000	0.000	0.000
196	A	964	GLU	-1	-0.692	-0.815	31.323	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	965	LEU	0	-0.012	-0.013	25.121	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	966	ASN	0	0.014	-0.009	28.461	0.001	0.001	0.000	0.000	0.000	0.000
199	A	967	GLU	-1	-0.797	-0.856	29.839	0.000	0.000	0.000	0.000	0.000	0.000
200	A	968	LYS	1	0.822	0.922	30.191	0.015	0.015	0.000	0.000	0.000	0.000
201	A	969	ALA	0	-0.022	0.000	24.901	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	970	ASN	0	0.024	0.036	25.697	0.002	0.002	0.000	0.000	0.000	0.000
203	A	971	TRP	0	-0.014	-0.008	23.352	0.000	0.000	0.000	0.000	0.000	0.000
204	A	972	LYS	1	0.901	0.922	18.128	-0.082	-0.082	0.000	0.000	0.000	0.000
205	A	973	LEU	0	0.052	0.018	24.175	0.000	0.000	0.000	0.000	0.000	0.000
206	A	974	SER	0	-0.037	-0.037	22.082	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	975	LEU	0	0.021	0.010	20.833	0.002	0.002	0.000	0.000	0.000	0.000
208	A	976	THR	0	-0.010	0.011	24.711	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	977	PHE	0	0.010	0.015	26.543	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	978	GLU	-1	-0.791	-0.875	23.457	0.079	0.079	0.000	0.000	0.000	0.000
211	A	979	VAL	0	-0.001	-0.003	26.931	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	980	GLU	-1	-0.874	-0.934	29.178	0.032	0.032	0.000	0.000	0.000	0.000
213	A	981	VAL	0	-0.043	-0.012	29.373	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	982	LEU	0	0.005	0.012	28.444	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	983	LEU	0	-0.018	-0.002	31.137	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	984	LYS	1	0.975	0.995	34.377	-0.035	-0.035	0.000	0.000	0.000	0.000
217	A	985	SER	0	-0.067	-0.021	33.198	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	986	PHE	0	0.017	0.013	32.416	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	987	ASN	0	-0.024	-0.007	37.346	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	988	LEU	0	-0.018	0.008	37.202	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	989	THR	0	-0.013	-0.028	37.831	0.002	0.002	0.000	0.000	0.000	0.000
222	A	990	THR	0	0.070	0.031	35.009	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	991	LYS	1	0.973	1.002	37.276	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	992	SER	0	-0.069	-0.034	39.578	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	993	LEU	0	0.018	0.017	36.221	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	994	LYS	1	0.908	0.961	39.327	0.005	0.005	0.000	0.000	0.000	0.000
227	A	995	PRO	0	0.043	0.048	35.192	0.000	0.000	0.000	0.000	0.000	0.000
228	A	996	SER	0	-0.068	-0.043	32.551	0.000	0.000	0.000	0.000	0.000	0.000
229	A	997	ASN	0	0.047	0.027	34.816	0.001	0.001	0.000	0.000	0.000	0.000
230	A	998	PHE	0	-0.052	-0.031	30.542	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	999	ILE	0	-0.002	0.010	27.311	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	1000	NME	0	0.067	0.049	30.477	0.004	0.004	0.000	0.000	0.000	0.000
233	A	2085	HOH	0	-0.033	-0.014	2.527	8.475	0.780	5.638	3.148	-1.090	-0.014
234	A	2087	HOH	0	-0.001	-0.001	2.662	0.212	0.604	0.153	-0.300	-0.245	-0.001
235	A	2090	HOH	0	-0.040	-0.029	11.496	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	2091	HOH	0	0.022	0.005	14.839	0.018	0.018	0.000	0.000	0.000	0.000
237	A	2094	HOH	0	-0.004	-0.003	16.998	0.002	0.002	0.000	0.000	0.000	0.000
238	A	2095	HOH	0	-0.013	-0.016	22.794	0.004	0.004	0.000	0.000	0.000	0.000
239	A	2096	HOH	0	0.043	0.032	25.101	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	2097	HOH	0	-0.035	-0.021	22.781	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	2098	HOH	0	0.029	0.018	16.686	0.010	0.010	0.000	0.000	0.000	0.000
242	A	2099	HOH	0	-0.083	-0.065	20.747	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	2103	HOH	0	-0.035	-0.031	18.617	0.002	0.002	0.000	0.000	0.000	0.000
244	A	2106	HOH	0	-0.022	-0.019	33.811	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	2107	HOH	0	0.024	0.016	28.629	0.002	0.002	0.000	0.000	0.000	0.000
246	A	2108	HOH	0	-0.007	-0.012	27.573	0.002	0.002	0.000	0.000	0.000	0.000
247	A	2109	HOH	0	-0.003	-0.003	34.034	0.001	0.001	0.000	0.000	0.000	0.000
248	A	2112	HOH	0	-0.058	-0.039	30.977	0.000	0.000	0.000	0.000	0.000	0.000
249	A	2114	HOH	0	-0.037	-0.028	26.690	0.002	0.002	0.000	0.000	0.000	0.000
250	A	2115	HOH	0	-0.028	-0.019	28.371	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	2117	HOH	0	-0.033	-0.022	31.398	0.002	0.002	0.000	0.000	0.000	0.000
252	A	2118	HOH	0	-0.029	-0.025	35.974	0.001	0.001	0.000	0.000	0.000	0.000
253	A	2119	HOH	0	-0.043	-0.028	36.899	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	2120	HOH	0	-0.032	-0.037	36.377	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	2121	HOH	0	-0.010	0.000	33.886	0.001	0.001	0.000	0.000	0.000	0.000
256	A	2122	HOH	0	-0.059	-0.057	33.914	0.001	0.001	0.000	0.000	0.000	0.000
257	A	2123	HOH	0	-0.041	-0.028	38.869	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	2125	HOH	0	-0.042	-0.028	33.450	0.001	0.001	0.000	0.000	0.000	0.000
259	A	2126	HOH	0	-0.080	-0.097	29.157	0.001	0.001	0.000	0.000	0.000	0.000
260	A	2127	HOH	0	-0.020	-0.007	33.538	0.002	0.002	0.000	0.000	0.000	0.000
261	A	2129	HOH	0	-0.001	-0.008	33.334	0.001	0.001	0.000	0.000	0.000	0.000
262	A	2131	HOH	0	-0.010	-0.011	42.194	0.000	0.000	0.000	0.000	0.000	0.000
263	A	2133	HOH	0	-0.033	-0.022	41.771	0.000	0.000	0.000	0.000	0.000	0.000
264	A	2136	HOH	0	-0.038	-0.029	45.952	0.000	0.000	0.000	0.000	0.000	0.000
265	A	2140	HOH	0	0.056	0.036	41.943	0.001	0.001	0.000	0.000	0.000	0.000
266	A	2141	HOH	0	-0.039	-0.027	42.666	0.000	0.000	0.000	0.000	0.000	0.000
267	A	2142	HOH	0	-0.029	-0.040	39.176	0.001	0.001	0.000	0.000	0.000	0.000
268	A	2143	HOH	0	-0.040	-0.030	36.806	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	2144	HOH	0	0.005	0.010	40.318	0.000	0.000	0.000	0.000	0.000	0.000
270	A	2145	HOH	0	-0.025	-0.025	36.920	0.000	0.000	0.000	0.000	0.000	0.000
271	A	2146	HOH	0	0.005	-0.015	37.168	0.000	0.000	0.000	0.000	0.000	0.000
272	A	2149	HOH	0	-0.008	0.003	36.907	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	2150	HOH	0	-0.051	-0.036	21.586	0.000	0.000	0.000	0.000	0.000	0.000
274	A	2151	HOH	0	-0.031	-0.039	22.528	0.004	0.004	0.000	0.000	0.000	0.000
275	A	2152	HOH	0	0.030	0.020	23.644	0.002	0.002	0.000	0.000	0.000	0.000
276	A	2155	HOH	0	-0.021	-0.016	18.199	0.001	0.001	0.000	0.000	0.000	0.000
277	A	2156	HOH	0	0.008	0.008	24.013	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	2157	HOH	0	0.016	0.009	15.257	0.007	0.007	0.000	0.000	0.000	0.000
279	A	2158	HOH	0	-0.011	-0.021	18.561	0.005	0.005	0.000	0.000	0.000	0.000
280	A	2160	HOH	0	0.006	0.007	21.637	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	2165	HOH	0	-0.063	-0.052	22.591	0.002	0.002	0.000	0.000	0.000	0.000
282	A	2166	HOH	0	-0.035	-0.020	26.012	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	2168	HOH	0	-0.022	-0.020	26.661	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	2169	HOH	0	-0.017	-0.002	29.881	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	2170	HOH	0	-0.014	-0.019	29.259	0.001	0.001	0.000	0.000	0.000	0.000
286	A	2171	HOH	0	-0.007	-0.013	32.310	0.000	0.000	0.000	0.000	0.000	0.000
287	A	2174	HOH	0	-0.084	-0.075	32.976	0.001	0.001	0.000	0.000	0.000	0.000
288	A	2175	HOH	0	-0.002	0.002	35.273	0.002	0.002	0.000	0.000	0.000	0.000
289	A	2177	HOH	0	0.003	0.023	32.020	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	2178	HOH	0	-0.019	-0.016	37.602	0.000	0.000	0.000	0.000	0.000	0.000
291	A	2179	HOH	0	-0.015	-0.014	33.553	0.000	0.000	0.000	0.000	0.000	0.000
292	A	2180	HOH	0	-0.014	-0.009	37.638	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	2181	HOH	0	0.019	0.014	37.824	0.000	0.000	0.000	0.000	0.000	0.000
294	A	2182	HOH	0	0.000	-0.015	35.530	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	2183	HOH	0	0.003	0.001	35.790	0.000	0.000	0.000	0.000	0.000	0.000
296	A	2186	HOH	0	-0.026	-0.031	29.312	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	2187	HOH	0	-0.032	-0.022	25.936	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	2188	HOH	0	-0.046	-0.084	29.439	0.000	0.000	0.000	0.000	0.000	0.000
299	A	2189	HOH	0	0.013	0.006	21.146	0.002	0.002	0.000	0.000	0.000	0.000
300	A	2191	HOH	0	0.018	0.047	12.546	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	2192	HOH	0	-0.023	-0.048	14.432	0.009	0.009	0.000	0.000	0.000	0.000
302	A	2193	HOH	0	-0.037	-0.022	12.189	0.025	0.025	0.000	0.000	0.000	0.000
303	A	2194	HOH	0	-0.004	0.006	13.571	0.006	0.006	0.000	0.000	0.000	0.000
304	A	2195	HOH	0	-0.027	-0.018	5.891	-0.070	-0.070	0.000	0.000	0.000	0.000
305	A	2197	HOH	0	-0.040	-0.045	11.865	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	2198	HOH	0	-0.037	-0.025	9.298	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	2199	HOH	0	-0.054	-0.048	4.359	0.291	0.345	0.000	-0.016	-0.038	0.000
308	A	2200	HOH	0	-0.034	-0.017	7.805	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	2201	HOH	0	-0.078	-0.084	14.320	0.015	0.015	0.000	0.000	0.000	0.000
310	A	2202	HOH	0	-0.012	-0.009	15.754	0.000	0.000	0.000	0.000	0.000	0.000
311	A	2203	HOH	0	-0.003	0.002	12.082	-0.039	-0.039	0.000	0.000	0.000	0.000
312	A	2204	HOH	0	0.022	0.020	11.895	-0.011	-0.011	0.000	0.000	0.000	0.000
313	A	2207	HOH	0	0.042	0.022	9.207	-0.076	-0.076	0.000	0.000	0.000	0.000
314	A	2208	HOH	0	-0.024	-0.017	9.173	-0.046	-0.046	0.000	0.000	0.000	0.000
315	A	2209	HOH	0	-0.004	-0.007	14.085	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	2210	HOH	0	-0.051	-0.039	16.585	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	2211	HOH	0	-0.041	-0.028	16.566	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	2213	HOH	0	0.005	-0.007	23.219	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	2214	HOH	0	0.030	0.019	23.363	0.000	0.000	0.000	0.000	0.000	0.000
320	A	2215	HOH	0	-0.049	-0.040	11.454	-0.014	-0.014	0.000	0.000	0.000	0.000
321	A	2218	HOH	0	0.029	0.017	19.306	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	2219	HOH	0	-0.058	-0.052	24.228	0.005	0.005	0.000	0.000	0.000	0.000
323	A	2221	HOH	0	-0.061	-0.051	26.852	0.000	0.000	0.000	0.000	0.000	0.000
324	A	2222	HOH	0	-0.030	-0.020	36.750	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	2223	HOH	0	-0.007	0.008	36.439	0.001	0.001	0.000	0.000	0.000	0.000
326	A	2224	HOH	0	-0.020	-0.018	36.535	0.000	0.000	0.000	0.000	0.000	0.000
327	A	2225	HOH	0	-0.036	-0.033	36.490	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	2227	HOH	0	0.022	0.013	37.212	0.001	0.001	0.000	0.000	0.000	0.000
329	A	2228	HOH	0	-0.029	-0.027	30.268	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	2229	HOH	0	0.025	0.020	30.164	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	2230	HOH	0	-0.011	-0.016	26.743	0.000	0.000	0.000	0.000	0.000	0.000
332	A	2231	HOH	0	-0.013	-0.014	30.276	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	2232	HOH	0	0.004	0.003	25.970	0.001	0.001	0.000	0.000	0.000	0.000
334	A	2233	HOH	0	0.017	0.012	31.190	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	2234	HOH	0	-0.028	-0.022	24.994	0.000	0.000	0.000	0.000	0.000	0.000
336	A	2238	HOH	0	-0.030	-0.019	23.759	0.000	0.000	0.000	0.000	0.000	0.000
337	A	2240	HOH	0	0.014	0.007	30.219	0.001	0.001	0.000	0.000	0.000	0.000
338	A	2241	HOH	0	-0.015	-0.007	27.741	0.002	0.002	0.000	0.000	0.000	0.000
339	A	2242	HOH	0	0.018	0.006	31.713	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	2243	HOH	0	-0.038	-0.024	26.036	0.000	0.000	0.000	0.000	0.000	0.000
341	A	2244	HOH	0	0.021	0.015	27.843	0.001	0.001	0.000	0.000	0.000	0.000
342	A	2246	HOH	0	0.042	0.028	30.831	0.002	0.002	0.000	0.000	0.000	0.000
343	A	2247	HOH	0	-0.019	-0.014	31.264	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	2249	HOH	0	-0.009	-0.009	33.015	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	2250	HOH	0	-0.010	0.019	24.190	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	2251	HOH	0	-0.042	-0.023	27.867	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	2252	HOH	0	-0.017	-0.016	18.244	0.003	0.003	0.000	0.000	0.000	0.000
348	A	2253	HOH	0	-0.021	-0.032	23.794	0.001	0.001	0.000	0.000	0.000	0.000
349	A	2255	HOH	0	0.021	0.004	21.520	0.005	0.005	0.000	0.000	0.000	0.000
350	A	2256	HOH	0	-0.024	-0.030	27.498	0.000	0.000	0.000	0.000	0.000	0.000
351	A	2258	HOH	0	0.000	0.010	14.106	0.002	0.002	0.000	0.000	0.000	0.000
352	A	2259	HOH	0	-0.041	-0.033	14.436	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	2261	HOH	0	0.008	0.002	19.493	0.001	0.001	0.000	0.000	0.000	0.000
354	A	2262	HOH	0	-0.037	-0.025	18.269	0.001	0.001	0.000	0.000	0.000	0.000
355	A	2263	HOH	0	-0.008	-0.013	20.583	0.000	0.000	0.000	0.000	0.000	0.000
356	A	2264	HOH	0	-0.063	-0.068	27.897	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	2265	HOH	0	0.011	-0.006	26.298	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	2267	HOH	0	0.001	0.004	26.572	0.003	0.003	0.000	0.000	0.000	0.000
359	A	2269	HOH	0	-0.025	-0.018	34.030	0.001	0.001	0.000	0.000	0.000	0.000
360	A	2272	HOH	0	0.009	-0.005	38.689	0.000	0.000	0.000	0.000	0.000	0.000
361	A	2273	HOH	0	-0.062	-0.060	35.662	0.001	0.001	0.000	0.000	0.000	0.000
362	A	2275	HOH	0	-0.044	-0.019	39.993	0.000	0.000	0.000	0.000	0.000	0.000
363	A	2276	HOH	0	-0.033	-0.029	39.701	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	2277	HOH	0	-0.013	-0.024	40.542	0.001	0.001	0.000	0.000	0.000	0.000
365	A	2279	HOH	0	-0.030	-0.025	40.649	0.000	0.000	0.000	0.000	0.000	0.000
366	A	2283	HOH	0	-0.032	-0.021	36.817	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	2284	HOH	0	0.031	0.019	39.898	0.001	0.001	0.000	0.000	0.000	0.000
368	A	2285	HOH	0	-0.016	-0.016	33.527	0.001	0.001	0.000	0.000	0.000	0.000
369	A	2286	HOH	0	0.000	0.002	28.485	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	2289	HOH	0	0.073	0.083	30.300	0.001	0.001	0.000	0.000	0.000	0.000
371	A	2290	HOH	0	-0.013	-0.016	33.235	0.001	0.001	0.000	0.000	0.000	0.000
372	A	2291	HOH	0	-0.013	-0.018	30.433	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	2292	HOH	0	-0.030	-0.021	33.906	0.001	0.001	0.000	0.000	0.000	0.000
374	A	2293	HOH	0	-0.021	-0.016	36.675	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	2295	HOH	0	0.017	0.001	36.576	0.001	0.001	0.000	0.000	0.000	0.000
376	A	2296	HOH	0	-0.050	-0.032	38.413	0.000	0.000	0.000	0.000	0.000	0.000
377	A	2297	HOH	0	-0.035	-0.042	34.286	0.000	0.000	0.000	0.000	0.000	0.000
378	A	2299	HOH	0	-0.040	-0.031	35.740	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	2300	HOH	0	-0.039	-0.031	23.427	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	2301	HOH	0	-0.036	-0.024	27.669	0.000	0.000	0.000	0.000	0.000	0.000
381	A	2303	HOH	0	0.033	0.020	25.776	0.001	0.001	0.000	0.000	0.000	0.000
382	A	2304	HOH	0	0.033	0.027	20.102	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	2306	HOH	0	-0.034	-0.063	29.523	0.001	0.001	0.000	0.000	0.000	0.000
384	A	2307	HOH	0	-0.036	-0.023	32.943	0.001	0.001	0.000	0.000	0.000	0.000
385	A	2309	HOH	0	-0.045	-0.026	34.831	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	2310	HOH	0	-0.030	-0.019	33.323	0.000	0.000	0.000	0.000	0.000	0.000
387	A	2312	HOH	0	0.008	-0.006	37.484	0.001	0.001	0.000	0.000	0.000	0.000
388	A	2313	HOH	0	-0.003	0.002	37.144	0.001	0.001	0.000	0.000	0.000	0.000
389	A	2315	HOH	0	-0.003	-0.006	40.153	0.000	0.000	0.000	0.000	0.000	0.000
390	A	2316	HOH	0	0.043	0.034	43.391	0.000	0.000	0.000	0.000	0.000	0.000
391	A	2317	HOH	0	-0.034	-0.024	37.946	0.000	0.000	0.000	0.000	0.000	0.000
392	A	2318	HOH	0	0.020	0.007	35.580	0.000	0.000	0.000	0.000	0.000	0.000
393	A	2319	HOH	0	-0.036	-0.034	40.265	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	2320	HOH	0	0.039	0.023	45.756	0.000	0.000	0.000	0.000	0.000	0.000
395	A	2321	HOH	0	0.037	0.023	42.607	0.000	0.000	0.000	0.000	0.000	0.000
396	A	2322	HOH	0	-0.025	-0.026	38.805	0.000	0.000	0.000	0.000	0.000	0.000
397	A	2323	HOH	0	0.026	0.017	35.913	0.001	0.001	0.000	0.000	0.000	0.000
398	A	2324	HOH	0	-0.073	-0.045	34.558	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	2325	HOH	0	-0.028	-0.020	30.510	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:769:ACE)