FMO DATABASE

FMODB ID: XN2LQ

Calculation Name: 2J9O-A-Xray32

Preferred Name:

Target Type:

Ligand Name: glycerol

ligand 3-letter code: GOL

PDB ID: 2J9O

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DH45

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

Apendix: None

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	435
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4304296.895514
FMO2-HF: Nuclear repulsion	4188687.980579
FMO2-HF: Total energy	-115608.914935
FMO2-MP2: Total energy	-115939.351912

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:10:ACE)

Summations of interaction energy for fragment #1(A:10: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.
1.634	3.026	0.038	-0.661	-0.768	0.001

Interaction energy analysis for fragmet #1(A:10:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.005

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	12	PRO	0	0.012	0.044	3.867	0.834	1.663	-0.010	-0.375	-0.444	0.000
4	A	13	PRO	0	0.027	0.014	6.944	-0.037	-0.037	0.000	0.000	0.000	0.000
5	A	14	GLU	-1	-0.808	-0.854	9.517	-0.327	-0.327	0.000	0.000	0.000	0.000
6	A	15	ARG	1	0.889	0.947	12.115	0.371	0.371	0.000	0.000	0.000	0.000
7	A	16	PRO	0	0.005	0.008	15.334	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	17	LEU	0	0.005	0.012	18.471	0.014	0.014	0.000	0.000	0.000	0.000
9	A	18	THR	0	0.031	0.003	20.648	0.004	0.004	0.000	0.000	0.000	0.000
10	A	19	ASN	0	0.012	-0.006	23.750	0.015	0.015	0.000	0.000	0.000	0.000
11	A	20	LEU	0	0.033	0.018	21.950	0.008	0.008	0.000	0.000	0.000	0.000
12	A	21	GLN	0	0.074	0.020	20.887	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	22	GLN	0	-0.013	0.002	24.709	0.008	0.008	0.000	0.000	0.000	0.000
14	A	23	GLN	0	0.001	-0.005	28.224	0.003	0.003	0.000	0.000	0.000	0.000
15	A	24	ILE	0	0.018	0.020	24.275	0.007	0.007	0.000	0.000	0.000	0.000
16	A	25	GLN	0	0.097	0.056	28.103	0.002	0.002	0.000	0.000	0.000	0.000
17	A	26	GLN	0	-0.004	0.000	29.598	0.007	0.007	0.000	0.000	0.000	0.000
18	A	27	LEU	0	-0.040	-0.010	30.624	0.006	0.006	0.000	0.000	0.000	0.000
19	A	28	VAL	0	-0.010	-0.017	28.981	0.005	0.005	0.000	0.000	0.000	0.000
20	A	29	SER	0	-0.044	-0.037	32.375	0.006	0.006	0.000	0.000	0.000	0.000
21	A	30	ARG	1	0.924	0.992	34.659	0.076	0.076	0.000	0.000	0.000	0.000
22	A	31	GLN	0	-0.028	-0.004	35.068	0.007	0.007	0.000	0.000	0.000	0.000
23	A	32	PRO	0	0.036	0.027	37.764	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	33	ASN	0	-0.046	-0.022	39.069	0.000	0.000	0.000	0.000	0.000	0.000
25	A	34	LEU	0	-0.026	-0.019	34.840	0.000	0.000	0.000	0.000	0.000	0.000
26	A	35	THR	0	0.014	0.015	31.816	0.001	0.001	0.000	0.000	0.000	0.000
27	A	36	ALA	0	-0.025	-0.018	29.115	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	37	GLY	0	0.021	0.021	26.377	0.004	0.004	0.000	0.000	0.000	0.000
29	A	38	LEU	0	-0.053	-0.035	22.598	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	39	TYR	0	-0.023	-0.046	13.908	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	40	PHE	0	-0.029	-0.017	17.591	0.000	0.000	0.000	0.000	0.000	0.000
32	A	41	PHE	0	0.024	0.007	8.680	0.053	0.053	0.000	0.000	0.000	0.000
33	A	42	ASN	0	-0.010	-0.018	13.187	-0.093	-0.093	0.000	0.000	0.000	0.000
34	A	43	LEU	0	0.005	0.000	8.197	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	44	ASP	-1	-0.815	-0.863	8.295	-1.007	-1.007	0.000	0.000	0.000	0.000
36	A	45	SER	0	-0.045	-0.037	10.376	0.022	0.022	0.000	0.000	0.000	0.000
37	A	46	GLY	0	0.052	0.029	10.757	0.047	0.047	0.000	0.000	0.000	0.000
38	A	47	ALA	0	-0.059	-0.011	11.479	0.082	0.082	0.000	0.000	0.000	0.000
39	A	48	SER	0	0.069	0.036	14.486	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.042	-0.028	16.311	0.042	0.042	0.000	0.000	0.000	0.000
41	A	50	ASN	0	0.009	0.016	18.808	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	51	VAL	0	-0.022	-0.002	20.974	0.015	0.015	0.000	0.000	0.000	0.000
43	A	52	GLY	0	0.084	0.028	24.721	0.001	0.001	0.000	0.000	0.000	0.000
44	A	53	GLY	0	-0.032	-0.013	21.481	0.004	0.004	0.000	0.000	0.000	0.000
45	A	54	ASP	-1	-0.818	-0.921	20.024	-0.136	-0.136	0.000	0.000	0.000	0.000
46	A	55	GLN	0	-0.043	0.006	22.683	0.009	0.009	0.000	0.000	0.000	0.000
47	A	56	VAL	0	0.094	0.048	25.637	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	57	PHE	0	-0.038	0.026	26.619	0.006	0.006	0.000	0.000	0.000	0.000
49	A	58	PRO	0	0.032	0.023	28.939	0.000	0.000	0.000	0.000	0.000	0.000
50	A	59	ALA	0	0.023	0.007	27.344	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	60	ALA	0	0.039	0.047	28.711	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	61	SER	0	-0.014	-0.034	29.989	0.001	0.001	0.000	0.000	0.000	0.000
53	A	62	THR	0	-0.015	-0.026	24.787	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	63	ILE	0	0.036	0.019	24.686	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	64	LYS	1	0.802	0.883	25.628	0.062	0.062	0.000	0.000	0.000	0.000
56	A	65	PHE	0	0.002	0.005	17.162	0.006	0.006	0.000	0.000	0.000	0.000
57	A	66	PRO	0	0.030	0.011	21.021	0.001	0.001	0.000	0.000	0.000	0.000
58	A	67	ILE	0	0.040	0.025	22.070	0.008	0.008	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.015	-0.006	22.742	0.008	0.008	0.000	0.000	0.000	0.000
60	A	69	VAL	0	-0.011	-0.005	17.821	0.005	0.005	0.000	0.000	0.000	0.000
61	A	70	ALA	0	0.042	0.035	20.760	0.011	0.011	0.000	0.000	0.000	0.000
62	A	71	PHE	0	0.020	0.009	23.092	0.011	0.011	0.000	0.000	0.000	0.000
63	A	72	PHE	0	-0.005	-0.028	21.080	0.007	0.007	0.000	0.000	0.000	0.000
64	A	73	LYS	1	0.849	0.944	20.095	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	74	ALA	0	0.012	0.003	21.501	0.011	0.011	0.000	0.000	0.000	0.000
66	A	75	VAL	0	-0.056	-0.019	24.312	0.005	0.005	0.000	0.000	0.000	0.000
67	A	76	ASP	-1	-0.724	-0.806	19.201	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.738	-0.827	21.714	0.031	0.031	0.000	0.000	0.000	0.000
69	A	78	GLY	0	-0.009	0.003	24.404	0.004	0.004	0.000	0.000	0.000	0.000
70	A	79	ARG	1	0.841	0.928	24.770	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	80	VAL	0	0.034	0.024	28.300	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	81	THR	0	-0.025	-0.008	28.651	0.000	0.000	0.000	0.000	0.000	0.000
73	A	82	LEU	0	0.007	-0.019	26.174	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	83	GLN	0	-0.009	-0.010	30.209	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	84	GLU	-1	-0.738	-0.797	33.069	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	85	ARG	1	0.907	0.941	35.439	0.014	0.014	0.000	0.000	0.000	0.000
77	A	86	LEU	0	0.000	0.017	33.092	0.002	0.002	0.000	0.000	0.000	0.000
78	A	87	THR	0	0.009	0.013	37.746	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	88	MET	0	-0.015	0.015	40.289	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	89	ARG	1	0.780	0.837	39.279	0.016	0.016	0.000	0.000	0.000	0.000
81	A	90	PRO	0	0.048	0.016	43.180	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	91	ASP	-1	-0.809	-0.849	41.979	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	92	LEU	0	-0.038	-0.012	37.747	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	93	ILE	0	-0.041	-0.019	39.870	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	94	ALA	0	0.004	0.001	39.272	0.001	0.001	0.000	0.000	0.000	0.000
86	A	95	PRO	0	0.020	0.034	41.394	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	96	GLU	-1	-0.882	-0.957	39.262	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	97	ALA	0	-0.023	0.002	36.167	0.001	0.001	0.000	0.000	0.000	0.000
89	A	98	GLY	0	0.020	0.009	37.423	0.001	0.001	0.000	0.000	0.000	0.000
90	A	99	THR	0	-0.015	0.007	38.306	0.002	0.002	0.000	0.000	0.000	0.000
91	A	100	LEU	0	0.061	0.023	36.683	0.002	0.002	0.000	0.000	0.000	0.000
92	A	101	GLN	0	0.023	0.016	40.681	0.004	0.004	0.000	0.000	0.000	0.000
93	A	102	TYR	0	-0.037	-0.004	43.080	0.002	0.002	0.000	0.000	0.000	0.000
94	A	103	GLN	0	-0.008	0.010	42.927	0.003	0.003	0.000	0.000	0.000	0.000
95	A	104	LYS	1	0.981	0.974	45.773	0.016	0.016	0.000	0.000	0.000	0.000
96	A	105	PRO	0	0.069	0.052	46.142	0.000	0.000	0.000	0.000	0.000	0.000
97	A	106	ASN	0	-0.011	-0.033	45.047	0.001	0.001	0.000	0.000	0.000	0.000
98	A	107	SER	0	-0.023	0.015	44.506	0.001	0.001	0.000	0.000	0.000	0.000
99	A	108	GLN	0	0.021	0.016	41.130	0.000	0.000	0.000	0.000	0.000	0.000
100	A	109	TYR	0	-0.004	-0.010	37.439	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	110	ALA	0	-0.021	-0.006	34.660	0.002	0.002	0.000	0.000	0.000	0.000
102	A	111	ALA	0	0.046	0.015	31.574	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.001	-0.008	27.172	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	113	GLU	-1	-0.829	-0.892	30.329	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	114	VAL	0	0.016	0.024	32.947	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	115	ALA	0	0.031	0.013	27.574	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	116	GLU	-1	-0.780	-0.864	28.442	-0.067	-0.067	0.000	0.000	0.000	0.000
108	A	117	LEU	0	-0.015	-0.003	29.477	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	118	MET	0	-0.027	0.003	26.816	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	119	ILE	0	-0.009	0.006	25.292	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	120	THR	0	-0.019	-0.005	28.487	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	121	ILE	0	0.039	0.012	30.178	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	122	SER	0	0.007	0.005	31.488	0.000	0.000	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.711	-0.845	32.426	-0.038	-0.038	0.000	0.000	0.000	0.000
115	A	124	ASN	0	0.059	0.022	34.111	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	125	THR	0	0.023	0.033	35.946	0.002	0.002	0.000	0.000	0.000	0.000
117	A	126	ALA	0	0.012	-0.004	33.652	0.002	0.002	0.000	0.000	0.000	0.000
118	A	127	THR	0	-0.005	-0.038	30.617	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	128	ASN	0	-0.016	0.002	32.630	0.000	0.000	0.000	0.000	0.000	0.000
120	A	129	MET	0	-0.007	0.020	35.251	0.002	0.002	0.000	0.000	0.000	0.000
121	A	130	ILE	0	0.013	0.024	28.570	0.003	0.003	0.000	0.000	0.000	0.000
122	A	131	ILE	0	0.013	-0.004	30.150	0.003	0.003	0.000	0.000	0.000	0.000
123	A	132	ASP	-1	-0.799	-0.864	31.627	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	133	ARG	1	0.763	0.860	32.057	0.012	0.012	0.000	0.000	0.000	0.000
125	A	134	LEU	0	-0.080	-0.039	26.655	0.003	0.003	0.000	0.000	0.000	0.000
126	A	135	GLY	0	0.046	0.031	29.757	0.002	0.002	0.000	0.000	0.000	0.000
127	A	136	GLY	0	0.047	0.065	32.316	0.002	0.002	0.000	0.000	0.000	0.000
128	A	137	ALA	0	0.009	-0.012	30.801	0.000	0.000	0.000	0.000	0.000	0.000
129	A	138	ALA	0	0.040	0.035	29.703	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	139	GLU	-1	-0.796	-0.821	28.023	0.003	0.003	0.000	0.000	0.000	0.000
131	A	140	LEU	0	0.019	-0.005	25.752	0.000	0.000	0.000	0.000	0.000	0.000
132	A	141	ASN	0	0.034	0.026	24.882	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	142	GLN	0	0.056	0.031	23.815	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	143	GLN	0	0.029	0.025	22.114	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	144	PHE	0	-0.043	-0.031	20.443	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	145	GLN	0	0.029	0.025	19.789	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	146	GLU	-1	-0.776	-0.847	19.055	0.024	0.024	0.000	0.000	0.000	0.000
138	A	147	TRP	0	-0.080	-0.033	15.713	0.001	0.001	0.000	0.000	0.000	0.000
139	A	148	GLY	0	-0.007	-0.004	15.048	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	149	LEU	0	-0.060	-0.009	16.731	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	150	GLU	-1	-0.903	-0.929	19.105	-0.055	-0.055	0.000	0.000	0.000	0.000
142	A	151	ASN	0	-0.048	-0.042	21.592	0.017	0.017	0.000	0.000	0.000	0.000
143	A	152	THR	0	-0.021	-0.014	22.151	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	153	VAL	0	-0.001	0.015	24.443	0.006	0.006	0.000	0.000	0.000	0.000
145	A	154	ILE	0	-0.009	0.000	27.739	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	155	ASN	0	-0.029	-0.032	30.312	0.008	0.008	0.000	0.000	0.000	0.000
147	A	156	ASN	0	-0.053	-0.056	33.709	0.006	0.006	0.000	0.000	0.000	0.000
148	A	157	PRO	0	0.022	0.027	34.507	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	158	GLU	-1	-0.741	-0.831	31.959	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	159	PRO	0	-0.007	-0.013	35.970	0.004	0.004	0.000	0.000	0.000	0.000
151	A	160	ASP	-1	-0.719	-0.824	34.240	-0.047	-0.047	0.000	0.000	0.000	0.000
152	A	161	MET	0	0.023	0.026	36.309	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	162	LYS	1	0.933	0.981	38.674	0.032	0.032	0.000	0.000	0.000	0.000
154	A	163	GLY	0	-0.025	-0.012	34.771	0.000	0.000	0.000	0.000	0.000	0.000
155	A	164	THR	0	-0.063	-0.024	34.199	0.000	0.000	0.000	0.000	0.000	0.000
156	A	165	ASN	0	0.035	0.068	30.311	0.005	0.005	0.000	0.000	0.000	0.000
157	A	166	THR	0	0.021	0.013	27.499	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	167	THR	0	0.025	-0.003	22.989	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	168	SER	0	0.011	-0.001	21.541	0.003	0.003	0.000	0.000	0.000	0.000
160	A	169	PRO	0	-0.044	-0.013	21.711	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	170	ARG	1	0.955	0.968	14.220	0.206	0.206	0.000	0.000	0.000	0.000
162	A	171	ASP	-1	-0.716	-0.819	16.918	-0.132	-0.132	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.024	-0.013	17.486	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	173	ALA	0	0.009	-0.008	15.988	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	174	THR	0	0.026	0.002	11.740	-0.083	-0.083	0.000	0.000	0.000	0.000
166	A	175	LEU	0	0.009	0.022	12.610	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	176	MET	0	-0.038	-0.017	14.028	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	177	LEU	0	-0.022	-0.002	8.474	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	178	LYS	1	0.927	0.970	9.351	0.039	0.039	0.000	0.000	0.000	0.000
170	A	179	ILE	0	0.017	0.021	10.161	0.010	0.010	0.000	0.000	0.000	0.000
171	A	180	GLY	0	0.033	0.005	11.343	0.026	0.026	0.000	0.000	0.000	0.000
172	A	181	GLN	0	-0.058	-0.034	4.042	0.525	0.609	0.000	-0.038	-0.045	0.000
173	A	182	GLY	0	-0.020	0.005	7.235	0.102	0.102	0.000	0.000	0.000	0.000
174	A	183	GLU	-1	-0.779	-0.843	7.091	-0.028	-0.028	0.000	0.000	0.000	0.000
175	A	184	ILE	0	0.024	0.031	10.680	-0.041	-0.041	0.000	0.000	0.000	0.000
176	A	185	LEU	0	-0.010	0.022	14.368	0.022	0.022	0.000	0.000	0.000	0.000
177	A	186	SER	0	0.005	-0.012	14.458	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	187	PRO	0	0.082	0.028	13.938	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	188	ARG	1	0.910	0.951	15.934	0.015	0.015	0.000	0.000	0.000	0.000
180	A	189	SER	0	0.054	-0.003	19.009	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	190	ARG	1	0.824	0.933	11.675	0.276	0.276	0.000	0.000	0.000	0.000
182	A	191	ASP	-1	-0.915	-0.952	16.535	-0.141	-0.141	0.000	0.000	0.000	0.000
183	A	192	ARG	1	0.900	0.954	18.719	0.036	0.036	0.000	0.000	0.000	0.000
184	A	193	LEU	0	0.054	0.030	17.841	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	194	LEU	0	0.006	-0.012	15.093	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	195	ASP	-1	-0.776	-0.827	19.749	-0.086	-0.086	0.000	0.000	0.000	0.000
187	A	196	ILE	0	-0.018	-0.003	22.975	0.002	0.002	0.000	0.000	0.000	0.000
188	A	197	MET	0	-0.026	-0.008	20.864	0.001	0.001	0.000	0.000	0.000	0.000
189	A	198	ARG	1	0.875	0.963	19.344	0.146	0.146	0.000	0.000	0.000	0.000
190	A	199	ARG	1	0.773	0.886	24.340	0.080	0.080	0.000	0.000	0.000	0.000
191	A	200	THR	0	-0.037	-0.002	26.342	0.011	0.011	0.000	0.000	0.000	0.000
192	A	201	VAL	0	0.025	0.024	29.069	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	202	THR	0	-0.020	0.017	30.883	0.006	0.006	0.000	0.000	0.000	0.000
194	A	203	ASN	0	0.000	-0.014	28.300	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	204	THR	0	0.052	0.035	30.263	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	205	LEU	0	0.002	-0.004	28.664	0.002	0.002	0.000	0.000	0.000	0.000
197	A	206	LEU	0	0.003	0.003	22.290	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	207	PRO	0	0.035	0.030	25.738	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	208	ALA	0	0.019	0.025	26.811	0.001	0.001	0.000	0.000	0.000	0.000
200	A	209	GLY	0	-0.034	-0.005	27.736	0.007	0.007	0.000	0.000	0.000	0.000
201	A	210	LEU	0	-0.035	0.006	22.949	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	211	GLY	0	0.031	0.024	25.615	0.012	0.012	0.000	0.000	0.000	0.000
203	A	212	LYS	1	0.966	0.960	26.645	0.082	0.082	0.000	0.000	0.000	0.000
204	A	213	GLY	0	0.034	0.022	26.140	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	214	ALA	0	-0.012	0.027	22.331	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	215	THR	0	-0.024	-0.009	20.568	0.013	0.013	0.000	0.000	0.000	0.000
207	A	216	ILE	0	0.026	0.001	20.494	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	217	ALA	0	0.006	0.029	18.812	0.021	0.021	0.000	0.000	0.000	0.000
209	A	218	HIS	1	0.744	0.829	20.167	0.114	0.114	0.000	0.000	0.000	0.000
210	A	219	LYS	1	0.800	0.898	22.520	0.099	0.099	0.000	0.000	0.000	0.000
211	A	220	THR	0	-0.032	-0.008	25.218	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	221	GLY	0	0.011	-0.001	28.111	0.005	0.005	0.000	0.000	0.000	0.000
213	A	222	ASP	-1	-0.816	-0.909	30.245	-0.068	-0.068	0.000	0.000	0.000	0.000
214	A	223	ILE	0	0.009	0.030	33.766	0.003	0.003	0.000	0.000	0.000	0.000
215	A	224	GLY	0	0.046	0.055	36.350	0.004	0.004	0.000	0.000	0.000	0.000
216	A	225	ILE	0	-0.006	-0.030	36.986	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	226	VAL	0	-0.013	0.024	31.280	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	227	VAL	0	-0.013	0.004	31.606	0.002	0.002	0.000	0.000	0.000	0.000
219	A	228	GLY	0	0.042	-0.001	28.009	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	229	ASP	-1	-0.716	-0.863	25.487	-0.129	-0.129	0.000	0.000	0.000	0.000
221	A	230	ALA	0	0.029	0.011	20.433	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	231	GLY	0	0.014	-0.003	19.187	0.019	0.019	0.000	0.000	0.000	0.000
223	A	232	MET	0	-0.022	0.008	13.596	-0.056	-0.056	0.000	0.000	0.000	0.000
224	A	233	VAL	0	-0.008	-0.006	17.027	0.039	0.039	0.000	0.000	0.000	0.000
225	A	234	ASP	-1	-0.772	-0.845	15.344	-0.408	-0.408	0.000	0.000	0.000	0.000
226	A	235	MET	0	0.003	-0.010	17.807	0.035	0.035	0.000	0.000	0.000	0.000
227	A	236	PRO	0	0.015	0.018	19.237	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	237	ASN	0	-0.002	0.003	18.882	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	238	GLY	0	0.040	0.037	16.943	0.006	0.006	0.000	0.000	0.000	0.000
230	A	239	GLN	0	0.034	0.042	14.485	-0.068	-0.068	0.000	0.000	0.000	0.000
231	A	240	ARG	1	0.867	0.888	11.276	0.536	0.536	0.000	0.000	0.000	0.000
232	A	241	TYR	0	-0.050	-0.060	13.144	-0.060	-0.060	0.000	0.000	0.000	0.000
233	A	242	VAL	0	0.000	0.017	12.958	0.048	0.048	0.000	0.000	0.000	0.000
234	A	243	ALA	0	0.000	-0.012	15.450	0.006	0.006	0.000	0.000	0.000	0.000
235	A	244	ALA	0	0.012	0.017	18.943	0.012	0.012	0.000	0.000	0.000	0.000
236	A	245	MET	0	-0.037	-0.004	21.354	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	246	MET	0	-0.021	0.022	24.789	0.001	0.001	0.000	0.000	0.000	0.000
238	A	247	VAL	0	0.001	-0.012	27.747	0.000	0.000	0.000	0.000	0.000	0.000
239	A	248	LYS	1	0.912	0.969	31.283	0.063	0.063	0.000	0.000	0.000	0.000
240	A	249	ARG	1	0.787	0.881	34.254	0.063	0.063	0.000	0.000	0.000	0.000
241	A	250	PRO	0	0.024	0.013	37.387	0.002	0.002	0.000	0.000	0.000	0.000
242	A	251	TYR	0	0.046	0.013	40.287	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	252	ASN	0	-0.004	-0.003	39.584	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	253	ASP	-1	-0.837	-0.914	39.259	-0.054	-0.054	0.000	0.000	0.000	0.000
245	A	254	PRO	0	0.043	0.019	38.368	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	255	ARG	1	0.947	0.998	37.521	0.053	0.053	0.000	0.000	0.000	0.000
247	A	256	GLY	0	0.042	0.025	34.739	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	257	SER	0	0.036	0.011	33.004	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	258	GLU	-1	-0.813	-0.909	32.669	-0.087	-0.087	0.000	0.000	0.000	0.000
250	A	259	LEU	0	-0.027	-0.009	31.066	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	260	ILE	0	0.029	0.006	27.152	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	261	ARG	1	0.820	0.925	28.148	0.074	0.074	0.000	0.000	0.000	0.000
253	A	262	GLN	0	0.011	0.016	29.390	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	263	VAL	0	0.018	-0.009	25.079	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	264	SER	0	-0.049	-0.030	24.638	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	265	ARG	1	0.938	0.965	24.905	0.088	0.088	0.000	0.000	0.000	0.000
257	A	266	MET	0	-0.087	-0.027	26.636	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	267	VAL	0	0.028	0.040	20.341	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	268	TYR	0	-0.017	-0.006	22.110	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	269	GLN	0	-0.006	-0.021	22.980	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	270	ALA	0	-0.012	-0.005	22.658	0.005	0.005	0.000	0.000	0.000	0.000
262	A	271	PHE	0	0.031	-0.001	17.363	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	272	GLU	-1	-0.810	-0.918	20.458	-0.154	-0.154	0.000	0.000	0.000	0.000
264	A	273	LYS	1	0.836	0.933	22.962	0.129	0.129	0.000	0.000	0.000	0.000
265	A	274	LEU	0	-0.050	0.003	19.576	0.009	0.009	0.000	0.000	0.000	0.000
266	A	275	NME	0	-0.017	-0.001	17.232	0.004	0.004	0.000	0.000	0.000	0.000
267	A	2001	HOH	0	-0.029	-0.040	7.366	0.063	0.063	0.000	0.000	0.000	0.000
268	A	2002	HOH	0	-0.062	-0.058	15.928	0.014	0.014	0.000	0.000	0.000	0.000
269	A	2004	HOH	0	0.023	0.020	9.160	0.026	0.026	0.000	0.000	0.000	0.000
270	A	2006	HOH	0	-0.022	-0.014	25.155	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	2008	HOH	0	0.054	0.049	23.239	0.000	0.000	0.000	0.000	0.000	0.000
272	A	2010	HOH	0	0.017	-0.009	23.667	0.000	0.000	0.000	0.000	0.000	0.000
273	A	2018	HOH	0	-0.028	-0.019	32.002	0.001	0.001	0.000	0.000	0.000	0.000
274	A	2020	HOH	0	-0.057	-0.069	26.356	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	2021	HOH	0	-0.006	-0.004	28.386	0.003	0.003	0.000	0.000	0.000	0.000
276	A	2030	HOH	0	0.005	-0.009	36.871	0.000	0.000	0.000	0.000	0.000	0.000
277	A	2031	HOH	0	-0.027	-0.039	38.275	0.001	0.001	0.000	0.000	0.000	0.000
278	A	2034	HOH	0	0.025	0.027	45.748	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	2035	HOH	0	0.022	0.021	37.239	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	2051	HOH	0	-0.035	-0.025	6.826	-0.272	-0.272	0.000	0.000	0.000	0.000
281	A	2052	HOH	0	-0.032	-0.042	9.030	-0.087	-0.087	0.000	0.000	0.000	0.000
282	A	2059	HOH	0	-0.025	-0.031	17.503	0.005	0.005	0.000	0.000	0.000	0.000
283	A	2061	HOH	0	-0.010	0.002	24.455	0.003	0.003	0.000	0.000	0.000	0.000
284	A	2062	HOH	0	-0.016	-0.009	22.505	0.003	0.003	0.000	0.000	0.000	0.000
285	A	2068	HOH	0	0.032	0.038	26.026	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	2070	HOH	0	-0.020	-0.015	25.419	0.002	0.002	0.000	0.000	0.000	0.000
287	A	2071	HOH	0	-0.033	-0.019	30.023	0.001	0.001	0.000	0.000	0.000	0.000
288	A	2072	HOH	0	-0.021	-0.030	28.495	0.000	0.000	0.000	0.000	0.000	0.000
289	A	2073	HOH	0	-0.039	-0.068	30.321	0.000	0.000	0.000	0.000	0.000	0.000
290	A	2074	HOH	0	0.006	-0.004	31.382	0.000	0.000	0.000	0.000	0.000	0.000
291	A	2075	HOH	0	0.021	0.016	28.436	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	2079	HOH	0	0.000	0.011	33.521	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	2092	HOH	0	-0.041	-0.028	22.144	0.000	0.000	0.000	0.000	0.000	0.000
294	A	2093	HOH	0	-0.027	-0.034	17.826	0.004	0.004	0.000	0.000	0.000	0.000
295	A	2094	HOH	0	-0.046	-0.028	24.455	0.002	0.002	0.000	0.000	0.000	0.000
296	A	2095	HOH	0	-0.020	-0.016	22.072	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	2098	HOH	0	-0.052	-0.025	28.453	0.001	0.001	0.000	0.000	0.000	0.000
298	A	2099	HOH	0	-0.039	-0.031	23.820	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	2100	HOH	0	-0.052	-0.044	19.449	0.006	0.006	0.000	0.000	0.000	0.000
300	A	2106	HOH	0	0.004	0.007	32.009	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	2107	HOH	0	-0.028	-0.036	26.953	0.000	0.000	0.000	0.000	0.000	0.000
302	A	2108	HOH	0	0.019	-0.005	34.091	0.000	0.000	0.000	0.000	0.000	0.000
303	A	2109	HOH	0	-0.026	-0.014	34.624	0.000	0.000	0.000	0.000	0.000	0.000
304	A	2110	HOH	0	0.033	0.021	28.516	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	2114	HOH	0	0.031	0.014	31.269	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	2119	HOH	0	-0.016	-0.006	33.477	0.001	0.001	0.000	0.000	0.000	0.000
307	A	2120	HOH	0	-0.062	-0.047	36.380	0.001	0.001	0.000	0.000	0.000	0.000
308	A	2130	HOH	0	0.037	0.022	38.760	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	2132	HOH	0	-0.032	-0.056	37.312	0.000	0.000	0.000	0.000	0.000	0.000
310	A	2133	HOH	0	0.024	0.017	38.470	0.000	0.000	0.000	0.000	0.000	0.000
311	A	2135	HOH	0	0.011	0.015	39.779	0.000	0.000	0.000	0.000	0.000	0.000
312	A	2136	HOH	0	-0.031	-0.018	46.221	0.000	0.000	0.000	0.000	0.000	0.000
313	A	2137	HOH	0	-0.033	-0.045	45.072	0.000	0.000	0.000	0.000	0.000	0.000
314	A	2143	HOH	0	0.001	-0.005	39.153	0.000	0.000	0.000	0.000	0.000	0.000
315	A	2146	HOH	0	-0.055	-0.036	42.691	0.000	0.000	0.000	0.000	0.000	0.000
316	A	2148	HOH	0	0.036	0.025	44.228	0.000	0.000	0.000	0.000	0.000	0.000
317	A	2150	HOH	0	0.002	0.001	42.963	0.001	0.001	0.000	0.000	0.000	0.000
318	A	2152	HOH	0	-0.017	-0.021	37.352	0.000	0.000	0.000	0.000	0.000	0.000
319	A	2154	HOH	0	-0.009	-0.009	44.177	0.001	0.001	0.000	0.000	0.000	0.000
320	A	2155	HOH	0	-0.031	-0.026	46.941	0.000	0.000	0.000	0.000	0.000	0.000
321	A	2158	HOH	0	0.007	0.019	41.523	0.000	0.000	0.000	0.000	0.000	0.000
322	A	2159	HOH	0	-0.026	-0.019	45.030	0.000	0.000	0.000	0.000	0.000	0.000
323	A	2160	HOH	0	-0.034	-0.019	47.436	0.000	0.000	0.000	0.000	0.000	0.000
324	A	2161	HOH	0	-0.022	-0.018	48.699	0.000	0.000	0.000	0.000	0.000	0.000
325	A	2165	HOH	0	-0.025	-0.022	46.147	0.000	0.000	0.000	0.000	0.000	0.000
326	A	2166	HOH	0	0.025	0.019	46.490	0.000	0.000	0.000	0.000	0.000	0.000
327	A	2168	HOH	0	-0.033	-0.014	49.994	0.000	0.000	0.000	0.000	0.000	0.000
328	A	2169	HOH	0	0.032	0.020	50.633	0.000	0.000	0.000	0.000	0.000	0.000
329	A	2170	HOH	0	-0.014	-0.004	47.509	0.000	0.000	0.000	0.000	0.000	0.000
330	A	2171	HOH	0	-0.046	-0.043	45.897	0.000	0.000	0.000	0.000	0.000	0.000
331	A	2173	HOH	0	-0.030	-0.036	42.558	0.000	0.000	0.000	0.000	0.000	0.000
332	A	2174	HOH	0	0.023	0.030	44.051	0.000	0.000	0.000	0.000	0.000	0.000
333	A	2175	HOH	0	-0.031	-0.064	42.998	0.000	0.000	0.000	0.000	0.000	0.000
334	A	2176	HOH	0	-0.045	-0.032	38.257	0.000	0.000	0.000	0.000	0.000	0.000
335	A	2177	HOH	0	-0.018	-0.011	37.710	0.001	0.001	0.000	0.000	0.000	0.000
336	A	2178	HOH	0	-0.012	-0.013	32.751	0.000	0.000	0.000	0.000	0.000	0.000
337	A	2179	HOH	0	-0.032	-0.030	27.685	0.002	0.002	0.000	0.000	0.000	0.000
338	A	2181	HOH	0	0.015	0.008	29.777	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	2182	HOH	0	-0.024	-0.036	32.715	0.001	0.001	0.000	0.000	0.000	0.000
340	A	2183	HOH	0	-0.008	0.002	35.038	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	2184	HOH	0	0.008	0.002	34.299	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	2185	HOH	0	-0.038	-0.037	38.822	0.001	0.001	0.000	0.000	0.000	0.000
343	A	2186	HOH	0	0.065	0.042	35.943	0.000	0.000	0.000	0.000	0.000	0.000
344	A	2188	HOH	0	-0.037	-0.024	35.579	0.000	0.000	0.000	0.000	0.000	0.000
345	A	2191	HOH	0	-0.028	-0.018	35.135	0.001	0.001	0.000	0.000	0.000	0.000
346	A	2194	HOH	0	-0.031	-0.055	32.952	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	2196	HOH	0	-0.044	-0.042	29.140	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	2198	HOH	0	-0.038	-0.019	32.355	0.000	0.000	0.000	0.000	0.000	0.000
349	A	2200	HOH	0	-0.036	-0.049	28.416	0.000	0.000	0.000	0.000	0.000	0.000
350	A	2203	HOH	0	-0.052	-0.056	26.726	0.001	0.001	0.000	0.000	0.000	0.000
351	A	2205	HOH	0	-0.036	-0.035	24.982	0.002	0.002	0.000	0.000	0.000	0.000
352	A	2206	HOH	0	-0.034	-0.025	25.908	0.001	0.001	0.000	0.000	0.000	0.000
353	A	2208	HOH	0	-0.034	-0.046	24.466	0.003	0.003	0.000	0.000	0.000	0.000
354	A	2210	HOH	0	-0.043	-0.030	19.708	0.001	0.001	0.000	0.000	0.000	0.000
355	A	2211	HOH	0	-0.003	-0.002	23.390	0.001	0.001	0.000	0.000	0.000	0.000
356	A	2212	HOH	0	0.004	0.004	17.845	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	2214	HOH	0	-0.039	-0.019	24.376	0.002	0.002	0.000	0.000	0.000	0.000
358	A	2215	HOH	0	-0.042	-0.043	17.056	0.008	0.008	0.000	0.000	0.000	0.000
359	A	2216	HOH	0	-0.017	-0.009	22.086	0.000	0.000	0.000	0.000	0.000	0.000
360	A	2217	HOH	0	0.008	-0.002	17.483	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	2218	HOH	0	-0.004	-0.004	19.832	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	2220	HOH	0	-0.028	-0.019	16.735	-0.013	-0.013	0.000	0.000	0.000	0.000
363	A	2221	HOH	0	-0.048	-0.051	22.361	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	2222	HOH	0	-0.026	-0.013	25.777	0.002	0.002	0.000	0.000	0.000	0.000
365	A	2227	HOH	0	-0.016	-0.027	33.010	0.001	0.001	0.000	0.000	0.000	0.000
366	A	2228	HOH	0	-0.043	-0.032	34.214	0.001	0.001	0.000	0.000	0.000	0.000
367	A	2232	HOH	0	-0.034	-0.021	38.364	0.001	0.001	0.000	0.000	0.000	0.000
368	A	2234	HOH	0	-0.038	-0.051	33.501	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	2236	HOH	0	-0.017	-0.032	39.516	0.000	0.000	0.000	0.000	0.000	0.000
370	A	2237	HOH	0	-0.043	-0.063	31.077	0.001	0.001	0.000	0.000	0.000	0.000
371	A	2239	HOH	0	0.003	0.010	33.383	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	2242	HOH	0	-0.025	-0.016	32.240	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	2245	HOH	0	-0.045	-0.038	33.627	0.001	0.001	0.000	0.000	0.000	0.000
374	A	2246	HOH	0	-0.018	-0.020	29.091	0.001	0.001	0.000	0.000	0.000	0.000
375	A	2247	HOH	0	0.049	0.040	20.824	0.001	0.001	0.000	0.000	0.000	0.000
376	A	2248	HOH	0	0.006	0.006	12.322	0.017	0.017	0.000	0.000	0.000	0.000
377	A	2250	HOH	0	0.026	0.027	3.230	-0.112	0.030	0.027	-0.062	-0.107	0.000
378	A	2251	HOH	0	-0.009	-0.007	3.217	0.681	1.018	0.021	-0.186	-0.172	0.001
379	A	2252	HOH	0	-0.038	-0.019	4.993	0.144	0.144	0.000	0.000	0.000	0.000
380	A	2253	HOH	0	0.017	0.041	11.621	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	2254	HOH	0	-0.046	-0.039	12.787	-0.013	-0.013	0.000	0.000	0.000	0.000
382	A	2255	HOH	0	-0.012	-0.016	5.315	0.099	0.099	0.000	0.000	0.000	0.000
383	A	2256	HOH	0	-0.019	-0.017	6.953	0.046	0.046	0.000	0.000	0.000	0.000
384	A	2257	HOH	0	-0.031	-0.040	10.502	-0.013	-0.013	0.000	0.000	0.000	0.000
385	A	2258	HOH	0	-0.049	-0.041	5.736	0.023	0.023	0.000	0.000	0.000	0.000
386	A	2259	HOH	0	-0.017	-0.015	16.541	0.003	0.003	0.000	0.000	0.000	0.000
387	A	2260	HOH	0	-0.070	-0.078	12.780	-0.019	-0.019	0.000	0.000	0.000	0.000
388	A	2261	HOH	0	0.009	0.004	21.302	0.005	0.005	0.000	0.000	0.000	0.000
389	A	2262	HOH	0	-0.010	-0.013	20.002	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	2265	HOH	0	0.016	0.009	22.607	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	2266	HOH	0	-0.046	-0.049	24.485	0.004	0.004	0.000	0.000	0.000	0.000
392	A	2267	HOH	0	-0.028	-0.019	27.439	0.001	0.001	0.000	0.000	0.000	0.000
393	A	2269	HOH	0	-0.035	-0.031	26.704	0.000	0.000	0.000	0.000	0.000	0.000
394	A	2270	HOH	0	-0.006	-0.021	24.996	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	2271	HOH	0	-0.007	-0.008	25.332	0.005	0.005	0.000	0.000	0.000	0.000
396	A	2273	HOH	0	-0.030	-0.020	25.991	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	2274	HOH	0	0.017	0.011	18.300	0.009	0.009	0.000	0.000	0.000	0.000
398	A	2275	HOH	0	-0.038	-0.032	31.260	0.001	0.001	0.000	0.000	0.000	0.000
399	A	2277	HOH	0	0.008	-0.005	28.045	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	2278	HOH	0	-0.058	-0.038	28.012	0.001	0.001	0.000	0.000	0.000	0.000
401	A	2280	HOH	0	-0.028	-0.020	35.201	0.000	0.000	0.000	0.000	0.000	0.000
402	A	2281	HOH	0	-0.032	-0.060	34.429	0.001	0.001	0.000	0.000	0.000	0.000
403	A	2282	HOH	0	0.045	0.026	32.555	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	2286	HOH	0	-0.022	-0.021	29.920	0.003	0.003	0.000	0.000	0.000	0.000
405	A	2287	HOH	0	0.015	0.004	33.500	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	2288	HOH	0	0.051	0.042	33.059	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	2290	HOH	0	-0.036	-0.032	27.235	0.000	0.000	0.000	0.000	0.000	0.000
408	A	2291	HOH	0	0.003	0.002	31.259	0.001	0.001	0.000	0.000	0.000	0.000
409	A	2292	HOH	0	-0.053	-0.036	27.669	0.004	0.004	0.000	0.000	0.000	0.000
410	A	2293	HOH	0	-0.021	-0.007	26.173	0.004	0.004	0.000	0.000	0.000	0.000
411	A	2294	HOH	0	0.039	0.027	29.427	0.000	0.000	0.000	0.000	0.000	0.000
412	A	2295	HOH	0	-0.040	-0.035	24.008	0.006	0.006	0.000	0.000	0.000	0.000
413	A	2296	HOH	0	-0.003	-0.003	20.800	0.000	0.000	0.000	0.000	0.000	0.000
414	A	2297	HOH	0	-0.022	-0.021	25.287	0.005	0.005	0.000	0.000	0.000	0.000
415	A	2298	HOH	0	-0.003	-0.004	19.372	0.005	0.005	0.000	0.000	0.000	0.000
416	A	2300	HOH	0	0.026	0.017	24.977	0.001	0.001	0.000	0.000	0.000	0.000
417	A	2304	HOH	0	-0.053	-0.060	39.089	0.001	0.001	0.000	0.000	0.000	0.000
418	A	2305	HOH	0	-0.027	-0.048	36.537	0.000	0.000	0.000	0.000	0.000	0.000
419	A	2306	HOH	0	-0.015	-0.009	28.015	0.001	0.001	0.000	0.000	0.000	0.000
420	A	2308	HOH	0	-0.040	-0.023	17.925	0.011	0.011	0.000	0.000	0.000	0.000
421	A	2309	HOH	0	-0.031	-0.019	21.988	0.006	0.006	0.000	0.000	0.000	0.000
422	A	2310	HOH	0	-0.055	-0.050	19.663	0.008	0.008	0.000	0.000	0.000	0.000
423	A	2312	HOH	0	-0.003	-0.013	17.404	0.008	0.008	0.000	0.000	0.000	0.000
424	A	2313	HOH	0	0.003	0.013	8.777	0.087	0.087	0.000	0.000	0.000	0.000
425	A	2314	HOH	0	0.008	0.013	22.771	-0.010	-0.010	0.000	0.000	0.000	0.000
426	A	2318	HOH	0	-0.018	-0.028	37.895	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	2319	HOH	0	-0.031	-0.025	36.060	0.001	0.001	0.000	0.000	0.000	0.000
428	A	2321	HOH	0	-0.045	-0.031	34.668	0.001	0.001	0.000	0.000	0.000	0.000
429	A	2322	HOH	0	-0.012	-0.012	34.880	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	2323	HOH	0	-0.022	-0.015	26.406	0.005	0.005	0.000	0.000	0.000	0.000
431	A	2324	HOH	0	-0.006	0.013	25.132	-0.006	-0.006	0.000	0.000	0.000	0.000
432	A	2325	HOH	0	-0.034	-0.024	26.259	0.005	0.005	0.000	0.000	0.000	0.000
433	A	2326	HOH	0	-0.020	-0.017	28.246	0.000	0.000	0.000	0.000	0.000	0.000
434	A	2328	HOH	0	-0.015	-0.010	27.440	0.000	0.000	0.000	0.000	0.000	0.000
435	B	2316	HOH	0	-0.025	-0.021	27.813	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ACE)