FMO DATABASE

FMODB ID: P24KR

Calculation Name: 3EPR-A-Xray42

Preferred Name:

Target Type:

Ligand Name: glycerol

ligand 3-letter code: GOL

PDB ID: 3EPR

Chain ID: A

ChEMBL ID:

UniProt ID: Q8E044

Base Structure: X-ray

Registration Date: 2019-02-15

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	465
LigandResidueName
LigandFragmentNumber	0
LigandCharge	NA+=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4264282.737768
FMO2-HF: Nuclear repulsion	4148240.58264
FMO2-HF: Total energy	-116042.155128
FMO2-MP2: Total energy	-116375.482482

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:1:ACE)

Summations of interaction energy for fragment #1(A:1: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.
-1.719	-0.040000000000004	1.308	-1.252	-1.735	-0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.006

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	3	LEU	0	-0.043	0.038	3.648	0.804	1.963	-0.009	-0.543	-0.607	0.000
4	A	4	ALA	0	0.107	0.068	5.673	-0.141	-0.141	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.045	-0.032	9.067	0.087	0.087	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.890	0.943	9.248	0.001	0.001	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.043	0.033	12.984	0.038	0.038	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.025	-0.030	14.532	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.010	0.009	18.580	0.022	0.022	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.017	0.011	21.485	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.578	-0.793	23.983	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.025	0.030	27.320	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.806	-0.882	30.314	-0.062	-0.062	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.119	0.011	32.082	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.004	0.006	25.840	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.022	0.028	26.091	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.023	0.037	29.835	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.902	0.947	33.369	0.070	0.070	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.013	0.011	35.810	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.939	0.953	38.763	0.042	0.042	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.026	0.003	38.548	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.874	0.906	34.669	0.067	0.067	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.049	-0.001	30.074	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.000	0.003	31.395	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.037	0.020	27.200	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.033	0.017	26.893	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.715	-0.817	27.469	-0.076	-0.076	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.896	0.923	26.929	0.109	0.109	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.015	0.004	19.661	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.009	0.006	23.288	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.873	-0.914	24.996	-0.095	-0.095	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.819	0.881	20.648	0.190	0.190	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.025	-0.006	18.944	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.042	-0.010	21.404	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.855	-0.887	22.396	-0.125	-0.125	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.864	0.926	17.655	0.219	0.219	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.024	0.011	18.978	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.075	-0.027	15.973	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.019	0.027	17.132	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.037	-0.063	19.107	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.029	0.003	21.589	0.014	0.014	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.014	-0.007	24.128	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.028	0.012	24.888	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.036	-0.006	27.759	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.011	-0.032	31.053	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.054	-0.031	33.459	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.009	0.006	36.302	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.028	-0.012	38.858	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.878	0.959	38.044	0.040	0.040	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.091	0.039	38.456	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.077	0.031	34.613	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.702	-0.830	36.202	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.005	-0.013	38.613	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.021	-0.017	33.368	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	GLN	0	0.045	0.032	34.049	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.839	-0.917	35.684	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.084	-0.016	35.312	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.022	-0.002	31.543	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.846	0.929	35.228	0.035	0.035	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.009	0.021	37.045	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.147	-0.071	34.656	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.061	-0.033	34.093	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.032	0.025	30.041	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.770	-0.841	31.764	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.023	0.016	28.769	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.082	0.040	28.402	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.017	0.037	30.701	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.816	-0.892	29.386	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.020	0.003	26.076	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.031	0.000	27.615	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.021	-0.024	28.297	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.011	0.003	30.230	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.059	0.020	32.853	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.018	-0.001	34.035	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.013	0.019	32.479	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.054	0.039	31.391	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.036	-0.029	33.181	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.038	0.012	36.525	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.785	-0.870	32.692	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.026	-0.001	33.678	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.040	-0.001	35.501	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.032	0.027	37.477	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.818	-0.877	33.175	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.090	-0.041	36.643	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.012	-0.003	38.759	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.923	0.958	40.189	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.071	0.038	44.415	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.931	0.968	43.461	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.005	0.002	47.545	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.014	-0.012	46.219	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.017	-0.017	48.118	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.011	0.001	45.010	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.038	0.002	46.462	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.020	-0.002	45.075	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.740	-0.826	44.383	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.838	-0.937	45.827	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.021	0.022	43.192	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.005	0.011	40.279	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.860	0.921	42.827	0.017	0.017	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.902	0.967	45.529	0.017	0.017	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.014	0.022	40.620	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.022	0.009	42.090	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.005	0.000	43.870	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.809	-0.891	43.969	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.069	-0.017	41.647	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.008	-0.003	43.485	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.076	-0.034	41.402	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.033	0.021	47.326	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.819	-0.889	50.810	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.784	-0.856	51.947	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.007	-0.022	52.706	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.931	0.996	54.936	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.018	-0.018	53.629	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.020	0.045	49.189	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.016	0.008	46.393	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.013	-0.016	41.043	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.008	0.002	45.097	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.009	0.005	41.163	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.001	-0.002	42.514	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.053	0.021	41.398	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.049	-0.027	41.868	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.680	-0.819	43.705	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	123	TRP	0	-0.018	-0.019	43.840	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.060	-0.030	48.907	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.027	0.034	49.645	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.010	-0.020	51.734	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.056	0.015	54.249	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.843	-0.914	55.903	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.802	0.933	51.867	0.017	0.017	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.024	0.004	49.533	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.005	0.001	52.621	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.011	0.014	53.843	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.033	0.017	49.205	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.039	-0.025	50.776	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.018	0.011	52.182	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.083	0.031	51.259	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.021	-0.006	47.080	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.001	-0.008	49.594	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.048	0.023	52.261	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.019	0.021	49.481	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.029	0.016	47.669	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.025	-0.010	39.907	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.024	-0.018	43.471	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.016	0.011	38.035	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.057	0.031	38.904	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.010	-0.032	37.363	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.030	-0.027	35.021	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.041	0.035	33.111	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.715	-0.800	34.569	-0.047	-0.047	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.052	0.025	36.743	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.005	0.024	38.986	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.009	0.007	39.076	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.004	0.008	37.866	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.026	-0.014	41.157	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.910	-0.973	44.223	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.950	0.981	46.599	0.027	0.027	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.030	0.028	45.562	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.004	-0.013	39.609	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.027	0.008	43.699	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.035	0.008	43.568	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.035	0.018	41.003	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.042	0.021	39.430	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.060	0.037	39.558	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.044	-0.044	40.320	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.050	-0.019	43.681	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.019	-0.027	41.575	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.037	0.029	43.248	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.006	0.015	44.577	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.038	0.016	46.372	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.713	-0.812	42.128	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.085	-0.040	46.023	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.023	-0.016	48.778	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.013	-0.008	47.945	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.857	0.923	47.538	0.011	0.011	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.021	0.005	43.925	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.846	0.909	39.281	0.015	0.015	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.016	0.052	39.655	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.017	0.007	35.234	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.010	0.004	34.613	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.010	0.006	32.853	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.008	-0.004	31.272	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.803	0.927	27.100	0.071	0.071	0.000	0.000	0.000	0.000
183	A	183	PRO	0	-0.005	-0.008	27.307	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.067	-0.040	27.157	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.036	0.008	26.166	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.039	-0.003	26.653	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.016	0.000	27.614	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.008	0.008	22.210	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	ASN	0	0.009	0.002	23.579	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.869	0.925	24.342	0.009	0.009	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.020	0.018	24.362	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.005	-0.012	18.426	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.916	-0.931	21.223	0.006	0.006	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.022	0.021	23.528	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.027	0.005	18.003	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.038	0.000	20.245	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.004	0.007	14.015	0.008	0.008	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.011	0.006	12.821	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.898	0.927	14.216	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	200	ASN	0	0.030	0.028	10.594	-0.041	-0.041	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.046	-0.030	9.105	-0.079	-0.079	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.038	0.033	11.243	-0.033	-0.033	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.006	0.019	14.182	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.059	-0.017	16.137	0.026	0.026	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.015	0.001	19.462	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.000	-0.022	21.732	0.017	0.017	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.535	-0.783	25.252	-0.090	-0.090	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.050	0.015	27.993	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.058	0.008	24.961	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.021	-0.003	27.435	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.013	-0.019	29.288	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	ASH	0	0.061	-0.050	24.904	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.024	0.020	22.198	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	MET	0	0.021	0.016	23.087	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.014	0.002	24.262	0.007	0.007	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.010	0.016	20.369	0.006	0.006	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.007	0.000	20.116	0.005	0.005	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.035	-0.022	21.635	0.006	0.006	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.053	-0.031	21.988	0.022	0.022	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.879	-0.922	16.297	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.045	-0.015	16.068	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.719	-0.816	11.994	-0.332	-0.332	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.008	-0.011	15.601	0.013	0.013	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.012	0.005	18.089	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.016	-0.009	19.708	0.020	0.020	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.002	-0.002	23.276	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.034	0.010	25.352	0.012	0.012	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.017	0.017	28.707	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.014	-0.025	30.870	0.008	0.008	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.052	-0.031	32.291	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.004	0.005	29.113	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.017	-0.013	31.028	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.026	-0.018	30.118	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.937	-0.978	31.050	-0.081	-0.081	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.781	-0.852	32.084	-0.069	-0.069	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.008	0.007	26.125	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.031	-0.015	28.002	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.926	-0.952	29.151	-0.070	-0.070	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.067	-0.018	26.208	0.005	0.005	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.023	0.013	27.636	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.032	-0.011	22.127	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	GLN	0	0.015	0.011	21.384	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.035	0.018	20.699	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.039	-0.024	14.943	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.010	-0.011	11.922	-0.061	-0.061	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.021	0.019	18.431	0.025	0.025	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.034	-0.015	19.229	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.006	0.019	23.359	0.015	0.015	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.010	-0.007	25.540	0.014	0.014	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.068	0.022	22.293	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.762	-0.838	22.689	-0.143	-0.143	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.779	-0.888	21.594	-0.191	-0.191	0.000	0.000	0.000	0.000
253	A	253	TRP	0	0.001	0.026	14.749	-0.033	-0.033	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.028	-0.027	15.305	0.008	0.008	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.023	-0.015	15.190	0.024	0.024	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.004	0.004	11.607	0.010	0.010	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.707	-0.828	10.246	-0.649	-0.649	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.015	-0.011	8.011	0.051	0.051	0.000	0.000	0.000	0.000
259	A	259	HIS	1	0.808	0.893	7.720	0.241	0.241	0.000	0.000	0.000	0.000
260	A	260	HIS	0	-0.045	-0.036	6.124	-0.252	-0.252	0.000	0.000	0.000	0.000
261	A	261	HIS	0	-0.077	-0.014	2.818	-1.888	-1.368	1.317	-0.709	-1.128	-0.012
262	A	262	NME	0	0.047	0.033	6.002	0.528	0.528	0.000	0.000	0.000	0.000
263	A	265	GOL	0	-0.009	-0.005	34.736	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	NA+	1	-0.082	0.634	31.035	0.076	0.076	0.000	0.000	0.000	0.000
265	A	268	HOH	0	0.011	-0.010	33.016	0.001	0.001	0.000	0.000	0.000	0.000
266	A	269	HOH	0	0.004	-0.008	27.832	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	270	HOH	0	0.008	0.010	31.609	0.001	0.001	0.000	0.000	0.000	0.000
268	A	271	HOH	0	0.001	-0.013	50.004	0.000	0.000	0.000	0.000	0.000	0.000
269	A	272	HOH	0	-0.009	-0.002	43.100	0.000	0.000	0.000	0.000	0.000	0.000
270	A	273	HOH	0	-0.018	-0.022	29.692	0.000	0.000	0.000	0.000	0.000	0.000
271	A	274	HOH	0	-0.008	-0.015	50.029	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	HOH	0	0.000	-0.004	27.552	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	276	HOH	0	-0.011	0.007	13.100	0.020	0.020	0.000	0.000	0.000	0.000
274	A	277	HOH	0	-0.013	-0.020	39.263	0.000	0.000	0.000	0.000	0.000	0.000
275	A	278	HOH	0	0.000	-0.013	50.646	0.000	0.000	0.000	0.000	0.000	0.000
276	A	279	HOH	0	0.050	0.015	32.753	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	280	HOH	0	-0.005	-0.006	30.687	0.001	0.001	0.000	0.000	0.000	0.000
278	A	281	HOH	0	-0.030	-0.022	40.711	0.001	0.001	0.000	0.000	0.000	0.000
279	A	282	HOH	0	-0.066	-0.046	32.074	0.000	0.000	0.000	0.000	0.000	0.000
280	A	283	HOH	0	-0.029	-0.020	44.162	0.001	0.001	0.000	0.000	0.000	0.000
281	A	284	HOH	0	0.015	0.002	26.086	0.000	0.000	0.000	0.000	0.000	0.000
282	A	285	HOH	0	-0.065	-0.060	54.706	0.000	0.000	0.000	0.000	0.000	0.000
283	A	286	HOH	0	-0.060	-0.039	37.714	0.000	0.000	0.000	0.000	0.000	0.000
284	A	287	HOH	0	-0.020	-0.021	41.418	0.001	0.001	0.000	0.000	0.000	0.000
285	A	288	HOH	0	-0.020	-0.015	54.575	0.000	0.000	0.000	0.000	0.000	0.000
286	A	289	HOH	0	0.017	0.007	40.444	0.000	0.000	0.000	0.000	0.000	0.000
287	A	290	HOH	0	-0.012	-0.010	13.534	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	291	HOH	0	-0.046	-0.034	56.711	0.000	0.000	0.000	0.000	0.000	0.000
289	A	292	HOH	0	-0.051	-0.034	48.957	0.000	0.000	0.000	0.000	0.000	0.000
290	A	294	HOH	0	-0.037	-0.023	46.323	0.000	0.000	0.000	0.000	0.000	0.000
291	A	295	HOH	0	0.026	0.020	22.057	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	296	HOH	0	0.039	0.030	42.955	0.000	0.000	0.000	0.000	0.000	0.000
293	A	297	HOH	0	0.007	-0.010	31.230	0.000	0.000	0.000	0.000	0.000	0.000
294	A	298	HOH	0	-0.052	-0.041	55.187	0.000	0.000	0.000	0.000	0.000	0.000
295	A	299	HOH	0	-0.038	-0.033	34.029	0.000	0.000	0.000	0.000	0.000	0.000
296	A	300	HOH	0	-0.021	-0.025	49.285	0.000	0.000	0.000	0.000	0.000	0.000
297	A	301	HOH	0	0.000	0.002	57.179	0.000	0.000	0.000	0.000	0.000	0.000
298	A	302	HOH	0	-0.010	-0.012	25.027	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	303	HOH	0	-0.029	-0.020	44.680	0.000	0.000	0.000	0.000	0.000	0.000
300	A	304	HOH	0	-0.031	-0.026	54.768	0.000	0.000	0.000	0.000	0.000	0.000
301	A	305	HOH	0	0.013	0.000	28.764	0.003	0.003	0.000	0.000	0.000	0.000
302	A	306	HOH	0	0.050	0.039	14.762	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	307	HOH	0	-0.023	-0.020	23.594	0.000	0.000	0.000	0.000	0.000	0.000
304	A	308	HOH	0	0.017	0.003	28.142	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	309	HOH	0	-0.017	-0.023	50.359	0.000	0.000	0.000	0.000	0.000	0.000
306	A	310	HOH	0	0.009	0.009	28.586	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	311	HOH	0	-0.036	-0.028	29.317	0.002	0.002	0.000	0.000	0.000	0.000
308	A	313	HOH	0	0.039	0.023	26.727	0.003	0.003	0.000	0.000	0.000	0.000
309	A	314	HOH	0	-0.046	-0.036	43.026	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	316	HOH	0	-0.028	-0.025	40.737	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	317	HOH	0	-0.015	-0.007	14.121	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	318	HOH	0	0.023	0.013	14.105	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	319	HOH	0	-0.012	-0.004	29.299	0.001	0.001	0.000	0.000	0.000	0.000
314	A	320	HOH	0	-0.005	0.002	18.016	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	321	HOH	0	-0.034	-0.034	30.217	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	322	HOH	0	0.037	0.021	39.971	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	323	HOH	0	-0.017	-0.019	35.437	0.000	0.000	0.000	0.000	0.000	0.000
318	A	324	HOH	0	-0.049	-0.030	12.763	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	325	HOH	0	0.032	0.022	48.893	0.000	0.000	0.000	0.000	0.000	0.000
320	A	326	HOH	0	-0.016	-0.013	50.919	0.000	0.000	0.000	0.000	0.000	0.000
321	A	327	HOH	0	-0.065	-0.041	40.593	0.000	0.000	0.000	0.000	0.000	0.000
322	A	328	HOH	0	-0.032	-0.029	36.583	0.001	0.001	0.000	0.000	0.000	0.000
323	A	329	HOH	0	-0.040	-0.025	25.244	0.000	0.000	0.000	0.000	0.000	0.000
324	A	330	HOH	0	-0.003	-0.001	55.183	0.000	0.000	0.000	0.000	0.000	0.000
325	A	331	HOH	0	0.042	0.028	52.448	0.000	0.000	0.000	0.000	0.000	0.000
326	A	332	HOH	0	-0.051	-0.043	39.659	0.000	0.000	0.000	0.000	0.000	0.000
327	A	333	HOH	0	0.002	0.001	29.632	0.000	0.000	0.000	0.000	0.000	0.000
328	A	334	HOH	0	-0.025	-0.016	50.912	0.000	0.000	0.000	0.000	0.000	0.000
329	A	335	HOH	0	-0.010	-0.019	36.806	0.000	0.000	0.000	0.000	0.000	0.000
330	A	336	HOH	0	-0.023	-0.024	46.392	0.000	0.000	0.000	0.000	0.000	0.000
331	A	337	HOH	0	-0.022	-0.014	48.502	0.000	0.000	0.000	0.000	0.000	0.000
332	A	338	HOH	0	-0.026	-0.028	41.085	0.000	0.000	0.000	0.000	0.000	0.000
333	A	339	HOH	0	0.040	0.023	35.370	0.001	0.001	0.000	0.000	0.000	0.000
334	A	340	HOH	0	-0.012	-0.021	50.594	0.000	0.000	0.000	0.000	0.000	0.000
335	A	341	HOH	0	-0.015	-0.017	29.564	0.003	0.003	0.000	0.000	0.000	0.000
336	A	342	HOH	0	0.039	0.018	32.757	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	343	HOH	0	-0.010	0.003	23.510	0.006	0.006	0.000	0.000	0.000	0.000
338	A	344	HOH	0	-0.011	-0.006	22.578	0.002	0.002	0.000	0.000	0.000	0.000
339	A	345	HOH	0	-0.045	-0.051	55.188	0.000	0.000	0.000	0.000	0.000	0.000
340	A	346	HOH	0	0.023	0.025	18.841	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	347	HOH	0	-0.019	-0.018	27.711	0.000	0.000	0.000	0.000	0.000	0.000
342	A	348	HOH	0	-0.042	-0.029	48.770	0.000	0.000	0.000	0.000	0.000	0.000
343	A	349	HOH	0	0.001	-0.012	47.307	0.000	0.000	0.000	0.000	0.000	0.000
344	A	355	HOH	0	-0.042	-0.034	13.894	0.005	0.005	0.000	0.000	0.000	0.000
345	A	356	HOH	0	0.015	0.027	48.669	0.000	0.000	0.000	0.000	0.000	0.000
346	A	357	HOH	0	-0.021	-0.021	38.157	0.000	0.000	0.000	0.000	0.000	0.000
347	A	359	HOH	0	-0.033	-0.028	50.875	0.000	0.000	0.000	0.000	0.000	0.000
348	A	360	HOH	0	-0.047	-0.044	32.419	0.002	0.002	0.000	0.000	0.000	0.000
349	A	365	HOH	0	-0.007	-0.008	48.363	0.000	0.000	0.000	0.000	0.000	0.000
350	A	366	HOH	0	-0.039	-0.031	25.630	0.000	0.000	0.000	0.000	0.000	0.000
351	A	368	HOH	0	-0.016	-0.018	36.783	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	370	HOH	0	0.021	0.015	29.033	0.001	0.001	0.000	0.000	0.000	0.000
353	A	371	HOH	0	-0.054	-0.036	29.432	0.003	0.003	0.000	0.000	0.000	0.000
354	A	372	HOH	0	-0.024	-0.016	45.042	0.000	0.000	0.000	0.000	0.000	0.000
355	A	373	HOH	0	0.019	0.002	21.903	0.002	0.002	0.000	0.000	0.000	0.000
356	A	375	HOH	0	-0.003	0.003	18.956	0.009	0.009	0.000	0.000	0.000	0.000
357	A	377	HOH	0	-0.023	-0.026	42.573	0.000	0.000	0.000	0.000	0.000	0.000
358	A	378	HOH	0	-0.008	-0.020	45.834	0.000	0.000	0.000	0.000	0.000	0.000
359	A	379	HOH	0	0.046	0.054	7.520	0.074	0.074	0.000	0.000	0.000	0.000
360	A	380	HOH	0	0.007	0.002	57.215	0.000	0.000	0.000	0.000	0.000	0.000
361	A	381	HOH	0	-0.047	-0.032	49.542	0.000	0.000	0.000	0.000	0.000	0.000
362	A	382	HOH	0	-0.032	-0.022	27.233	0.000	0.000	0.000	0.000	0.000	0.000
363	A	383	HOH	0	-0.037	-0.027	57.065	0.000	0.000	0.000	0.000	0.000	0.000
364	A	384	HOH	0	0.002	-0.008	31.832	0.000	0.000	0.000	0.000	0.000	0.000
365	A	385	HOH	0	-0.044	-0.039	38.257	0.001	0.001	0.000	0.000	0.000	0.000
366	A	386	HOH	0	-0.008	-0.001	48.728	0.000	0.000	0.000	0.000	0.000	0.000
367	A	387	HOH	0	-0.005	0.007	34.165	0.000	0.000	0.000	0.000	0.000	0.000
368	A	388	HOH	0	0.028	0.022	49.214	0.001	0.001	0.000	0.000	0.000	0.000
369	A	389	HOH	0	-0.043	-0.040	24.947	0.003	0.003	0.000	0.000	0.000	0.000
370	A	390	HOH	0	-0.026	-0.020	31.932	0.001	0.001	0.000	0.000	0.000	0.000
371	A	391	HOH	0	-0.039	-0.031	38.115	0.001	0.001	0.000	0.000	0.000	0.000
372	A	393	HOH	0	-0.010	-0.005	48.425	0.000	0.000	0.000	0.000	0.000	0.000
373	A	394	HOH	0	-0.043	-0.033	26.558	0.004	0.004	0.000	0.000	0.000	0.000
374	A	396	HOH	0	0.010	0.033	55.319	0.000	0.000	0.000	0.000	0.000	0.000
375	A	401	HOH	0	0.019	0.042	32.356	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	402	HOH	0	-0.013	-0.012	51.132	0.000	0.000	0.000	0.000	0.000	0.000
377	A	403	HOH	0	-0.006	-0.008	30.182	0.001	0.001	0.000	0.000	0.000	0.000
378	A	405	HOH	0	-0.052	-0.039	48.938	0.000	0.000	0.000	0.000	0.000	0.000
379	A	406	HOH	0	0.005	0.017	30.780	0.000	0.000	0.000	0.000	0.000	0.000
380	A	407	HOH	0	0.037	0.028	53.163	0.000	0.000	0.000	0.000	0.000	0.000
381	A	409	HOH	0	-0.041	-0.030	39.278	0.000	0.000	0.000	0.000	0.000	0.000
382	A	410	HOH	0	-0.035	-0.024	39.226	0.000	0.000	0.000	0.000	0.000	0.000
383	A	411	HOH	0	-0.024	-0.017	40.778	0.000	0.000	0.000	0.000	0.000	0.000
384	A	412	HOH	0	-0.035	-0.023	51.302	0.000	0.000	0.000	0.000	0.000	0.000
385	A	414	HOH	0	-0.041	-0.033	8.433	0.112	0.112	0.000	0.000	0.000	0.000
386	A	415	HOH	0	-0.056	-0.038	22.185	0.002	0.002	0.000	0.000	0.000	0.000
387	A	416	HOH	0	0.007	0.005	10.784	-0.049	-0.049	0.000	0.000	0.000	0.000
388	A	419	HOH	0	-0.022	-0.017	33.256	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	425	HOH	0	-0.026	-0.016	32.576	0.002	0.002	0.000	0.000	0.000	0.000
390	A	427	HOH	0	0.028	0.018	41.977	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	428	HOH	0	0.011	0.010	38.858	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	430	HOH	0	0.025	0.022	33.685	0.001	0.001	0.000	0.000	0.000	0.000
393	A	431	HOH	0	0.025	0.011	52.940	0.000	0.000	0.000	0.000	0.000	0.000
394	A	432	HOH	0	-0.040	-0.032	23.671	0.004	0.004	0.000	0.000	0.000	0.000
395	A	433	HOH	0	-0.024	-0.017	13.367	0.025	0.025	0.000	0.000	0.000	0.000
396	A	434	HOH	0	0.002	-0.001	29.817	0.000	0.000	0.000	0.000	0.000	0.000
397	A	436	HOH	0	0.000	-0.011	38.721	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	438	HOH	0	-0.022	-0.026	36.489	0.001	0.001	0.000	0.000	0.000	0.000
399	A	439	HOH	0	0.051	0.001	32.400	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	442	HOH	0	0.022	0.011	23.531	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	444	HOH	0	0.021	0.022	33.474	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	445	HOH	0	-0.059	-0.050	21.268	0.001	0.001	0.000	0.000	0.000	0.000
403	A	446	HOH	0	-0.047	-0.029	40.392	0.000	0.000	0.000	0.000	0.000	0.000
404	A	447	HOH	0	-0.025	-0.030	34.584	0.001	0.001	0.000	0.000	0.000	0.000
405	A	449	HOH	0	-0.012	-0.017	37.891	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	451	HOH	0	-0.075	-0.073	8.677	0.052	0.052	0.000	0.000	0.000	0.000
407	A	452	HOH	0	-0.034	-0.028	39.365	0.001	0.001	0.000	0.000	0.000	0.000
408	A	454	HOH	0	-0.050	-0.049	55.629	0.000	0.000	0.000	0.000	0.000	0.000
409	A	455	HOH	0	-0.032	-0.025	39.031	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	456	HOH	0	-0.032	-0.016	33.373	0.000	0.000	0.000	0.000	0.000	0.000
411	A	457	HOH	0	-0.063	-0.056	28.316	0.002	0.002	0.000	0.000	0.000	0.000
412	A	460	HOH	0	-0.018	-0.023	12.818	0.013	0.013	0.000	0.000	0.000	0.000
413	A	461	HOH	0	-0.034	-0.015	45.640	0.000	0.000	0.000	0.000	0.000	0.000
414	A	466	HOH	0	-0.047	-0.035	18.252	0.006	0.006	0.000	0.000	0.000	0.000
415	A	471	HOH	0	0.041	0.028	10.515	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	472	HOH	0	-0.041	-0.033	24.639	0.001	0.001	0.000	0.000	0.000	0.000
417	A	473	HOH	0	-0.028	-0.023	37.423	0.000	0.000	0.000	0.000	0.000	0.000
418	A	475	HOH	0	-0.027	-0.028	32.765	0.001	0.001	0.000	0.000	0.000	0.000
419	A	478	HOH	0	-0.021	-0.031	26.275	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	479	HOH	0	-0.014	-0.013	28.806	0.001	0.001	0.000	0.000	0.000	0.000
421	A	480	HOH	0	-0.033	-0.030	15.884	0.013	0.013	0.000	0.000	0.000	0.000
422	A	481	HOH	0	0.040	0.016	33.465	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	482	HOH	0	-0.023	-0.014	39.464	0.000	0.000	0.000	0.000	0.000	0.000
424	A	483	HOH	0	0.023	0.016	30.470	0.000	0.000	0.000	0.000	0.000	0.000
425	A	484	HOH	0	-0.012	-0.021	56.998	0.000	0.000	0.000	0.000	0.000	0.000
426	A	486	HOH	0	0.029	0.030	58.275	0.000	0.000	0.000	0.000	0.000	0.000
427	A	488	HOH	0	0.034	0.033	10.266	-0.032	-0.032	0.000	0.000	0.000	0.000
428	A	490	HOH	0	0.035	0.022	42.568	0.000	0.000	0.000	0.000	0.000	0.000
429	A	493	HOH	0	-0.024	-0.016	9.750	0.019	0.019	0.000	0.000	0.000	0.000
430	A	494	HOH	0	0.026	-0.004	35.287	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	496	HOH	0	-0.026	-0.022	20.404	0.000	0.000	0.000	0.000	0.000	0.000
432	A	497	HOH	0	0.003	0.005	26.463	0.003	0.003	0.000	0.000	0.000	0.000
433	A	498	HOH	0	-0.030	-0.024	24.019	0.003	0.003	0.000	0.000	0.000	0.000
434	A	499	HOH	0	0.008	-0.044	31.955	0.000	0.000	0.000	0.000	0.000	0.000
435	A	500	HOH	0	-0.037	-0.024	43.765	0.000	0.000	0.000	0.000	0.000	0.000
436	A	501	HOH	0	0.018	0.023	53.022	0.000	0.000	0.000	0.000	0.000	0.000
437	A	503	HOH	0	-0.044	-0.022	50.655	0.000	0.000	0.000	0.000	0.000	0.000
438	A	504	HOH	0	-0.048	-0.036	35.747	0.001	0.001	0.000	0.000	0.000	0.000
439	A	506	HOH	0	-0.038	-0.033	36.522	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	507	HOH	0	-0.032	-0.034	10.779	0.024	0.024	0.000	0.000	0.000	0.000
441	A	508	HOH	0	-0.034	-0.017	36.869	0.000	0.000	0.000	0.000	0.000	0.000
442	A	509	HOH	0	-0.004	0.000	32.066	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	510	HOH	0	0.034	0.023	41.669	0.000	0.000	0.000	0.000	0.000	0.000
444	A	511	HOH	0	-0.038	-0.034	19.962	0.007	0.007	0.000	0.000	0.000	0.000
445	A	512	HOH	0	-0.003	-0.005	36.489	0.000	0.000	0.000	0.000	0.000	0.000
446	A	513	HOH	0	-0.048	-0.033	53.475	0.000	0.000	0.000	0.000	0.000	0.000
447	A	515	HOH	0	0.001	-0.010	35.623	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	517	HOH	0	0.008	-0.001	9.751	0.036	0.036	0.000	0.000	0.000	0.000
449	A	518	HOH	0	0.000	-0.004	21.713	0.000	0.000	0.000	0.000	0.000	0.000
450	A	520	HOH	0	-0.041	-0.035	36.884	0.002	0.002	0.000	0.000	0.000	0.000
451	A	521	HOH	0	-0.038	-0.030	29.753	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	522	HOH	0	-0.033	-0.025	56.121	0.000	0.000	0.000	0.000	0.000	0.000
453	A	523	HOH	0	-0.029	-0.021	36.867	0.001	0.001	0.000	0.000	0.000	0.000
454	A	525	HOH	0	-0.032	-0.023	55.769	0.000	0.000	0.000	0.000	0.000	0.000
455	A	526	HOH	0	-0.051	-0.035	47.347	0.000	0.000	0.000	0.000	0.000	0.000
456	A	527	HOH	0	-0.032	-0.015	20.887	0.000	0.000	0.000	0.000	0.000	0.000
457	A	529	HOH	0	0.039	0.045	43.155	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	530	HOH	0	-0.040	-0.023	50.383	0.001	0.001	0.000	0.000	0.000	0.000
459	A	540	HOH	0	0.017	0.007	35.820	0.001	0.001	0.000	0.000	0.000	0.000
460	A	542	HOH	0	0.028	0.027	20.613	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	543	HOH	0	-0.023	-0.020	22.651	-0.005	-0.005	0.000	0.000	0.000	0.000
462	A	544	HOH	0	0.032	0.017	45.923	0.000	0.000	0.000	0.000	0.000	0.000
463	A	546	HOH	0	-0.027	-0.017	30.648	0.002	0.002	0.000	0.000	0.000	0.000
464	A	547	HOH	0	-0.033	-0.038	20.645	-0.011	-0.011	0.000	0.000	0.000	0.000
465	A	548	HOH	0	-0.033	-0.015	54.302	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:1:ACE)