FMO DATABASE

FMODB ID: PLN89

Calculation Name: 2DPL-A-Xray25

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DPL

Chain ID: A

ChEMBL ID:

UniProt ID: O59072

Base Structure: X-ray

Registration Date: 2018-07-25

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	517
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4998289.263525
FMO2-HF: Nuclear repulsion	4869526.841374
FMO2-HF: Total energy	-128762.422151
FMO2-MP2: Total energy	-129137.723759

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:MET)

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

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.
-3.746	0.916	7.842	-2.906	-9.599	-0.032

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.015

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	TRP	0	0.113	0.034	2.534	-4.533	-0.652	3.422	-1.086	-6.217	-0.019
4	A	4	GLY	0	0.024	0.028	4.013	0.795	1.039	0.004	-0.020	-0.228	0.000
5	A	5	ARG	1	0.928	0.974	4.788	1.039	1.173	-0.001	-0.008	-0.125	0.000
6	A	6	PHE	0	0.024	0.020	3.199	0.048	0.602	0.030	-0.099	-0.486	0.000
7	A	7	VAL	0	-0.004	-0.008	5.096	0.539	0.603	-0.001	-0.003	-0.059	0.000
8	A	8	GLU	-1	-0.902	-0.927	8.193	-0.404	-0.404	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.814	-0.858	7.216	-0.572	-0.572	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.897	0.966	8.822	0.481	0.481	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.043	-0.018	10.553	0.119	0.119	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.842	0.904	12.972	0.481	0.481	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.717	-0.770	12.060	-0.149	-0.149	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.003	-0.007	14.159	0.056	0.056	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.821	0.906	16.676	0.391	0.391	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.910	-0.958	17.319	-0.165	-0.165	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.046	-0.003	17.922	0.036	0.036	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	0.004	20.317	0.018	0.018	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.052	0.050	22.384	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.906	-0.948	24.433	-0.123	-0.123	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.029	0.013	26.357	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.916	0.971	26.261	0.092	0.092	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.005	-0.007	22.578	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.018	0.001	24.621	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.008	0.000	19.474	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.014	0.009	23.573	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.014	0.003	21.208	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.020	0.003	21.567	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.017	0.013	22.114	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.027	0.014	19.800	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.033	0.026	13.279	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.726	-0.850	14.399	-0.171	-0.171	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.022	0.000	15.481	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.028	-0.028	16.815	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.020	0.002	10.814	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.002	0.003	14.091	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.008	0.003	15.330	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.028	0.013	14.511	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.013	-0.003	10.043	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.048	0.013	14.148	0.009	0.009	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.030	0.020	17.389	0.025	0.025	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.909	0.961	12.781	0.686	0.686	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.038	-0.009	16.201	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.012	-0.019	17.782	0.019	0.019	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.036	0.038	20.990	0.022	0.022	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.868	-0.958	22.945	-0.170	-0.170	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.863	0.949	23.372	0.190	0.190	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.035	-0.004	20.240	0.013	0.013	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.009	-0.022	24.067	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.014	0.005	23.815	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.007	-0.006	25.525	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.021	0.003	27.094	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.011	0.003	28.445	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.019	-0.004	30.758	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.017	-0.026	31.708	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.018	0.028	34.342	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.013	-0.015	33.443	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.007	0.019	29.035	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.931	0.965	24.574	0.139	0.139	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.947	0.965	31.412	0.094	0.094	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.028	0.003	31.251	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.659	-0.750	26.287	-0.149	-0.149	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.013	-0.010	28.146	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.738	-0.831	29.751	-0.132	-0.132	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.026	0.014	22.278	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.003	0.016	24.550	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.000	0.000	25.694	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.919	0.961	26.722	0.202	0.202	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.009	0.004	21.093	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.006	-0.028	19.212	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.860	0.938	23.983	0.151	0.151	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.853	-0.941	27.331	-0.189	-0.189	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.853	-0.853	23.550	-0.296	-0.296	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.047	-0.015	17.173	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.022	0.039	22.526	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.015	0.016	19.508	0.014	0.014	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.007	0.016	24.843	0.019	0.019	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.034	-0.028	26.372	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	HIS	0	0.026	0.021	28.402	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.044	-0.040	30.662	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.008	-0.006	32.328	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.795	-0.870	34.271	-0.082	-0.082	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.039	0.011	35.937	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.050	0.038	36.889	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.801	-0.844	38.813	-0.056	-0.056	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.844	0.928	39.452	0.059	0.059	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.020	0.021	33.978	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.008	0.000	39.351	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.058	-0.036	41.955	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.026	0.023	41.198	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.007	0.014	38.436	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.978	1.017	42.965	0.033	0.033	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.003	-0.009	46.591	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.031	0.009	42.385	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.008	0.009	44.021	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.758	-0.853	41.841	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.006	0.007	37.941	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.859	-0.914	37.135	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.823	-0.910	37.876	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.785	0.898	38.329	0.027	0.027	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.782	0.836	29.280	0.017	0.017	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.956	1.008	34.834	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.029	-0.004	36.841	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.008	0.002	33.146	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.009	0.001	32.694	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.853	0.918	33.630	0.025	0.025	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.047	0.018	36.491	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.005	-0.005	27.999	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.008	0.000	31.481	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.769	-0.797	33.475	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.021	0.009	33.963	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.010	-0.010	26.870	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.881	-0.938	32.463	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.846	-0.884	34.081	-0.058	-0.058	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.017	0.002	32.542	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.052	0.021	30.982	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.946	0.992	32.414	0.043	0.043	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.905	0.968	35.493	0.064	0.064	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.005	0.019	29.833	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.006	0.008	32.901	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.008	0.008	27.318	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.835	-0.902	27.544	-0.073	-0.073	0.000	0.000	0.000	0.000
123	A	123	TYR	0	0.014	-0.002	22.572	0.010	0.010	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.006	0.003	23.121	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.009	0.005	17.720	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.041	0.012	18.645	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.041	0.014	16.148	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.014	-0.015	15.980	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.003	0.025	12.683	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.031	0.016	11.721	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.098	-0.045	12.688	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	132	NME	0	0.014	0.027	15.707	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	152	ACE	0	-0.001	-0.010	31.441	0.002	0.002	0.000	0.000	0.000	0.000
134	A	153	LEU	0	0.032	0.004	28.642	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	154	ASN	0	-0.052	-0.014	31.350	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	155	LEU	0	0.004	0.011	26.500	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	156	LYS	1	0.904	0.965	23.818	0.065	0.065	0.000	0.000	0.000	0.000
138	A	157	LEU	0	-0.016	-0.002	20.026	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	158	ILE	0	-0.019	0.004	16.396	0.004	0.004	0.000	0.000	0.000	0.000
140	A	159	GLU	-1	-0.814	-0.899	15.776	0.008	0.008	0.000	0.000	0.000	0.000
141	A	160	PRO	0	0.023	-0.008	12.394	0.028	0.028	0.000	0.000	0.000	0.000
142	A	161	LEU	0	-0.007	-0.014	10.251	-0.064	-0.064	0.000	0.000	0.000	0.000
143	A	162	ARG	1	0.888	0.961	11.290	0.022	0.022	0.000	0.000	0.000	0.000
144	A	163	ASP	-1	-0.844	-0.884	8.281	0.299	0.299	0.000	0.000	0.000	0.000
145	A	164	LEU	0	-0.016	0.027	5.526	0.279	0.279	0.000	0.000	0.000	0.000
146	A	165	TYR	0	0.014	-0.061	8.272	-0.379	-0.379	0.000	0.000	0.000	0.000
147	A	166	LYS	1	0.897	0.943	9.211	-0.114	-0.114	0.000	0.000	0.000	0.000
148	A	167	ASP	-1	-0.850	-0.914	8.310	0.083	0.083	0.000	0.000	0.000	0.000
149	A	168	GLU	-1	-0.703	-0.839	4.973	2.400	2.400	0.000	0.000	0.000	0.000
150	A	169	VAL	0	-0.001	0.002	6.265	-0.421	-0.421	0.000	0.000	0.000	0.000
151	A	170	ARG	1	0.848	0.921	8.831	0.121	0.121	0.000	0.000	0.000	0.000
152	A	171	GLU	-1	-0.839	-0.893	4.733	-2.417	-2.272	-0.001	-0.005	-0.139	0.000
153	A	172	LEU	0	0.002	0.020	6.360	-0.198	-0.198	0.000	0.000	0.000	0.000
154	A	173	ALA	0	-0.002	-0.015	7.387	0.039	0.039	0.000	0.000	0.000	0.000
155	A	174	LYS	1	0.888	0.952	9.964	0.896	0.896	0.000	0.000	0.000	0.000
156	A	175	PHE	0	0.000	0.005	7.634	0.008	0.008	0.000	0.000	0.000	0.000
157	A	176	LEU	0	-0.033	-0.018	9.704	0.100	0.100	0.000	0.000	0.000	0.000
158	A	177	GLY	0	0.012	0.023	12.112	0.118	0.118	0.000	0.000	0.000	0.000
159	A	178	LEU	0	-0.001	0.019	13.836	0.096	0.096	0.000	0.000	0.000	0.000
160	A	179	PRO	0	0.038	0.018	15.958	-0.036	-0.036	0.000	0.000	0.000	0.000
161	A	180	GLU	-1	-0.783	-0.890	16.778	-0.317	-0.317	0.000	0.000	0.000	0.000
162	A	181	LYS	1	0.858	0.932	17.829	0.287	0.287	0.000	0.000	0.000	0.000
163	A	182	ILE	0	-0.035	0.001	16.599	0.034	0.034	0.000	0.000	0.000	0.000
164	A	183	TYR	0	-0.019	-0.027	12.954	0.028	0.028	0.000	0.000	0.000	0.000
165	A	184	ASN	0	-0.011	-0.008	14.571	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	185	ARG	1	0.743	0.893	16.951	0.223	0.223	0.000	0.000	0.000	0.000
167	A	186	MET	0	0.025	0.045	19.265	0.012	0.012	0.000	0.000	0.000	0.000
168	A	187	PRO	0	-0.057	-0.011	20.518	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	188	PHE	0	-0.020	-0.001	22.188	0.009	0.009	0.000	0.000	0.000	0.000
170	A	189	PRO	0	0.064	0.026	24.933	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	190	GLY	0	0.041	0.040	27.138	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	191	PRO	0	-0.015	-0.016	27.945	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	192	GLY	0	0.018	0.013	29.933	0.000	0.000	0.000	0.000	0.000	0.000
174	A	193	LEU	0	-0.006	-0.034	31.014	0.007	0.007	0.000	0.000	0.000	0.000
175	A	194	ALA	0	0.014	0.026	34.025	0.005	0.005	0.000	0.000	0.000	0.000
176	A	195	VAL	0	-0.001	0.003	31.951	0.005	0.005	0.000	0.000	0.000	0.000
177	A	196	ARG	1	0.711	0.835	28.519	0.066	0.066	0.000	0.000	0.000	0.000
178	A	197	VAL	0	0.012	0.005	35.809	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	198	ILE	0	-0.003	0.018	39.117	0.002	0.002	0.000	0.000	0.000	0.000
180	A	199	GLY	0	0.026	0.008	41.587	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	200	GLU	-1	-0.803	-0.892	42.576	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	201	VAL	0	0.030	0.020	39.275	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	202	THR	0	0.014	0.008	42.356	0.000	0.000	0.000	0.000	0.000	0.000
184	A	203	PRO	0	0.061	0.009	42.470	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	204	GLU	-1	-0.770	-0.872	42.779	-0.052	-0.052	0.000	0.000	0.000	0.000
186	A	205	LYS	1	0.805	0.898	42.639	0.030	0.030	0.000	0.000	0.000	0.000
187	A	206	ILE	0	-0.011	0.004	37.239	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	207	ARG	1	0.828	0.909	38.850	0.053	0.053	0.000	0.000	0.000	0.000
189	A	208	ILE	0	0.039	0.012	40.271	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	209	VAL	0	0.001	-0.002	36.571	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	210	ARG	1	0.789	0.884	34.721	0.079	0.079	0.000	0.000	0.000	0.000
192	A	211	GLU	-1	-0.732	-0.800	35.748	-0.091	-0.091	0.000	0.000	0.000	0.000
193	A	212	ALA	0	0.057	0.021	37.537	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	213	ASN	0	-0.029	-0.022	30.440	0.005	0.005	0.000	0.000	0.000	0.000
195	A	214	ALA	0	-0.020	-0.005	32.848	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	215	ILE	0	0.022	0.029	33.567	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	216	VAL	0	-0.014	-0.009	31.764	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	217	GLU	-1	-0.769	-0.868	27.937	-0.131	-0.131	0.000	0.000	0.000	0.000
199	A	218	GLU	-1	-0.744	-0.860	30.107	-0.109	-0.109	0.000	0.000	0.000	0.000
200	A	219	GLU	-1	-0.772	-0.851	32.405	-0.089	-0.089	0.000	0.000	0.000	0.000
201	A	220	VAL	0	-0.015	-0.003	27.832	0.002	0.002	0.000	0.000	0.000	0.000
202	A	221	GLU	-1	-0.891	-0.936	27.408	-0.167	-0.167	0.000	0.000	0.000	0.000
203	A	222	ARG	1	0.794	0.899	28.993	0.093	0.093	0.000	0.000	0.000	0.000
204	A	223	ALA	0	-0.032	-0.014	31.678	0.001	0.001	0.000	0.000	0.000	0.000
205	A	224	GLY	0	-0.015	0.003	27.615	0.003	0.003	0.000	0.000	0.000	0.000
206	A	225	LEU	0	-0.064	-0.027	26.764	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	226	ARG	1	0.925	0.928	20.806	0.170	0.170	0.000	0.000	0.000	0.000
208	A	227	PRO	0	0.009	0.019	23.194	0.004	0.004	0.000	0.000	0.000	0.000
209	A	228	TRP	0	0.019	0.015	18.510	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	229	GLN	0	0.016	-0.014	23.230	0.001	0.001	0.000	0.000	0.000	0.000
211	A	230	ALA	0	0.021	0.003	26.017	0.007	0.007	0.000	0.000	0.000	0.000
212	A	231	PHE	0	-0.056	-0.007	29.124	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	232	ALA	0	0.001	0.017	31.725	0.006	0.006	0.000	0.000	0.000	0.000
214	A	233	VAL	0	0.038	0.018	35.183	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	234	LEU	0	0.002	0.008	37.511	0.001	0.001	0.000	0.000	0.000	0.000
216	A	235	LEU	0	0.024	-0.003	40.669	0.002	0.002	0.000	0.000	0.000	0.000
217	A	236	GLY	0	0.054	0.046	43.033	0.003	0.003	0.000	0.000	0.000	0.000
218	A	237	VAL	0	-0.025	-0.006	46.185	0.001	0.001	0.000	0.000	0.000	0.000
219	A	238	LYS	1	0.825	0.891	48.315	0.027	0.027	0.000	0.000	0.000	0.000
220	A	239	THR	0	-0.045	-0.029	50.172	0.003	0.003	0.000	0.000	0.000	0.000
221	A	240	VAL	0	-0.020	-0.021	52.562	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	241	GLY	0	0.037	0.029	53.928	0.000	0.000	0.000	0.000	0.000	0.000
223	A	242	VAL	0	-0.009	-0.008	54.882	0.001	0.001	0.000	0.000	0.000	0.000
224	A	243	GLN	0	-0.008	-0.006	54.826	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	244	GLY	0	0.034	0.026	56.028	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	245	ASP	-1	-0.836	-0.858	58.975	-0.029	-0.029	0.000	0.000	0.000	0.000
227	A	246	ILE	0	0.017	0.007	60.494	0.002	0.002	0.000	0.000	0.000	0.000
228	A	247	ARG	1	0.929	0.964	59.152	0.021	0.021	0.000	0.000	0.000	0.000
229	A	248	ALA	0	-0.005	-0.010	55.945	0.000	0.000	0.000	0.000	0.000	0.000
230	A	249	TYR	0	-0.026	0.013	53.857	0.001	0.001	0.000	0.000	0.000	0.000
231	A	250	LYS	1	0.844	0.942	49.919	0.035	0.035	0.000	0.000	0.000	0.000
232	A	251	GLU	-1	-0.776	-0.852	45.822	-0.031	-0.031	0.000	0.000	0.000	0.000
233	A	252	THR	0	-0.024	-0.024	44.327	0.000	0.000	0.000	0.000	0.000	0.000
234	A	253	ILE	0	0.008	0.008	39.229	0.000	0.000	0.000	0.000	0.000	0.000
235	A	254	ALA	0	-0.017	0.000	38.832	0.002	0.002	0.000	0.000	0.000	0.000
236	A	255	VAL	0	-0.002	-0.015	34.895	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	256	ARG	1	0.789	0.903	31.380	0.024	0.024	0.000	0.000	0.000	0.000
238	A	257	ILE	0	-0.003	-0.004	29.554	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	258	VAL	0	-0.001	0.006	26.716	0.008	0.008	0.000	0.000	0.000	0.000
240	A	259	GLU	-1	-0.754	-0.839	25.445	-0.056	-0.056	0.000	0.000	0.000	0.000
241	A	260	SER	0	-0.005	-0.038	23.488	0.015	0.015	0.000	0.000	0.000	0.000
242	A	261	ILE	0	0.065	0.044	18.425	-0.022	-0.022	0.000	0.000	0.000	0.000
243	A	262	ASP	-1	-0.811	-0.875	17.899	0.077	0.077	0.000	0.000	0.000	0.000
244	A	263	GLY	0	0.056	0.038	19.708	0.006	0.006	0.000	0.000	0.000	0.000
245	A	264	MET	0	-0.012	0.011	22.565	0.005	0.005	0.000	0.000	0.000	0.000
246	A	265	THR	0	0.012	0.021	24.308	0.000	0.000	0.000	0.000	0.000	0.000
247	A	266	ALA	0	0.019	0.015	25.597	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	267	ASN	0	-0.004	0.025	27.756	0.008	0.008	0.000	0.000	0.000	0.000
249	A	268	ALA	0	0.030	0.018	29.860	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	269	MET	0	-0.034	-0.013	27.928	0.001	0.001	0.000	0.000	0.000	0.000
251	A	270	ASN	0	-0.013	-0.007	31.611	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	271	VAL	0	-0.026	-0.011	32.387	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	272	PRO	0	0.045	0.019	33.203	0.005	0.005	0.000	0.000	0.000	0.000
254	A	273	TRP	0	0.069	0.010	36.447	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	274	GLU	-1	-0.897	-0.950	39.050	-0.064	-0.064	0.000	0.000	0.000	0.000
256	A	275	VAL	0	-0.010	-0.006	33.856	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	276	LEU	0	0.010	0.002	36.516	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	277	GLN	0	-0.004	-0.002	38.833	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	278	ARG	1	0.925	0.967	36.418	0.077	0.077	0.000	0.000	0.000	0.000
260	A	279	ILE	0	0.032	0.022	34.873	0.000	0.000	0.000	0.000	0.000	0.000
261	A	280	ALA	0	-0.011	-0.003	39.180	0.001	0.001	0.000	0.000	0.000	0.000
262	A	281	PHE	0	-0.002	-0.001	42.528	0.001	0.001	0.000	0.000	0.000	0.000
263	A	282	ARG	1	0.783	0.861	36.703	0.084	0.084	0.000	0.000	0.000	0.000
264	A	283	ILE	0	0.007	0.010	38.523	0.000	0.000	0.000	0.000	0.000	0.000
265	A	284	THR	0	-0.048	-0.016	42.420	0.001	0.001	0.000	0.000	0.000	0.000
266	A	285	SER	0	-0.062	-0.024	45.413	0.001	0.001	0.000	0.000	0.000	0.000
267	A	286	GLU	-1	-0.731	-0.829	41.332	-0.075	-0.075	0.000	0.000	0.000	0.000
268	A	287	ILE	0	-0.034	0.012	40.570	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	288	PRO	0	0.042	0.029	45.193	0.003	0.003	0.000	0.000	0.000	0.000
270	A	289	GLU	-1	-0.835	-0.917	46.814	-0.047	-0.047	0.000	0.000	0.000	0.000
271	A	290	VAL	0	-0.004	-0.003	43.389	0.003	0.003	0.000	0.000	0.000	0.000
272	A	291	GLY	0	-0.003	0.001	46.760	0.000	0.000	0.000	0.000	0.000	0.000
273	A	292	ARG	1	0.870	0.922	46.570	0.026	0.026	0.000	0.000	0.000	0.000
274	A	293	VAL	0	0.033	0.023	40.854	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	294	LEU	0	-0.039	-0.019	42.034	0.002	0.002	0.000	0.000	0.000	0.000
276	A	295	TYR	0	0.003	-0.023	33.844	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	296	ASP	-1	-0.814	-0.904	35.596	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	297	ILE	0	0.019	0.012	36.154	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	298	THR	0	-0.036	-0.017	36.468	0.005	0.005	0.000	0.000	0.000	0.000
280	A	299	ASN	0	0.034	0.023	32.545	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	300	LYS	1	0.827	0.947	26.536	-0.026	-0.026	0.000	0.000	0.000	0.000
282	A	301	PRO	0	0.025	0.008	30.151	0.003	0.003	0.000	0.000	0.000	0.000
283	A	302	PRO	0	-0.023	-0.037	33.285	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	303	ALA	0	0.014	0.008	35.066	0.001	0.001	0.000	0.000	0.000	0.000
285	A	304	THR	0	0.022	0.006	31.931	0.005	0.005	0.000	0.000	0.000	0.000
286	A	305	ILE	0	-0.041	-0.021	26.695	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	306	GLU	-1	-0.717	-0.808	29.488	-0.052	-0.052	0.000	0.000	0.000	0.000
288	A	307	PHE	0	-0.016	-0.016	32.501	0.005	0.005	0.000	0.000	0.000	0.000
289	A	308	GLU	-2	-1.552	-1.705	32.750	-0.027	-0.027	0.000	0.000	0.000	0.000
290	A	309	HOH	0	0.002	-0.010	33.176	0.000	0.000	0.000	0.000	0.000	0.000
291	A	311	HOH	0	0.018	0.003	32.680	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	312	HOH	0	-0.041	-0.026	37.514	0.000	0.000	0.000	0.000	0.000	0.000
293	A	313	HOH	0	0.007	0.009	30.313	0.001	0.001	0.000	0.000	0.000	0.000
294	A	314	HOH	0	0.001	-0.005	34.268	0.001	0.001	0.000	0.000	0.000	0.000
295	A	315	HOH	0	0.024	0.013	22.324	0.004	0.004	0.000	0.000	0.000	0.000
296	A	316	HOH	0	-0.019	-0.012	37.907	0.000	0.000	0.000	0.000	0.000	0.000
297	A	317	HOH	0	-0.005	-0.019	42.842	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	318	HOH	0	-0.033	-0.027	8.590	0.068	0.068	0.000	0.000	0.000	0.000
299	A	319	HOH	0	-0.036	-0.039	38.043	0.001	0.001	0.000	0.000	0.000	0.000
300	A	320	HOH	0	0.022	0.011	39.168	0.000	0.000	0.000	0.000	0.000	0.000
301	A	321	HOH	0	-0.033	-0.019	44.463	0.001	0.001	0.000	0.000	0.000	0.000
302	A	322	HOH	0	-0.022	-0.020	20.497	0.003	0.003	0.000	0.000	0.000	0.000
303	A	323	HOH	0	0.020	0.003	22.510	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	324	HOH	0	-0.014	-0.015	38.262	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	325	HOH	0	0.050	0.020	39.638	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	327	HOH	0	-0.055	-0.043	39.999	0.001	0.001	0.000	0.000	0.000	0.000
307	A	328	HOH	0	0.031	0.018	47.446	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	329	HOH	0	-0.043	-0.034	14.765	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	330	HOH	0	-0.071	-0.048	45.398	0.001	0.001	0.000	0.000	0.000	0.000
310	A	332	HOH	0	-0.024	-0.027	34.414	0.002	0.002	0.000	0.000	0.000	0.000
311	A	333	HOH	0	-0.036	-0.034	35.270	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	334	HOH	0	0.005	-0.010	40.128	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	335	HOH	0	-0.019	-0.025	30.077	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	336	HOH	0	0.004	-0.006	37.704	0.000	0.000	0.000	0.000	0.000	0.000
315	A	337	HOH	0	-0.005	0.003	23.709	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	338	HOH	0	-0.011	0.006	36.202	0.000	0.000	0.000	0.000	0.000	0.000
317	A	339	HOH	0	-0.037	-0.033	39.878	0.001	0.001	0.000	0.000	0.000	0.000
318	A	340	HOH	0	0.030	0.018	37.163	0.000	0.000	0.000	0.000	0.000	0.000
319	A	341	HOH	0	-0.007	-0.012	2.519	-0.767	-0.910	2.179	-0.822	-1.215	-0.009
320	A	342	HOH	0	0.026	0.014	28.448	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	344	HOH	0	-0.039	-0.030	7.074	0.107	0.107	0.000	0.000	0.000	0.000
322	A	345	HOH	0	-0.021	-0.023	35.744	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	346	HOH	0	-0.040	-0.023	29.616	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	347	HOH	0	-0.064	-0.036	35.835	0.001	0.001	0.000	0.000	0.000	0.000
325	A	348	HOH	0	0.024	0.011	21.174	0.005	0.005	0.000	0.000	0.000	0.000
326	A	349	HOH	0	0.050	0.032	45.622	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	350	HOH	0	-0.057	-0.042	44.137	0.001	0.001	0.000	0.000	0.000	0.000
328	A	351	HOH	0	-0.006	-0.002	50.969	0.001	0.001	0.000	0.000	0.000	0.000
329	A	352	HOH	0	-0.038	-0.019	40.429	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	353	HOH	0	0.032	0.017	15.575	0.008	0.008	0.000	0.000	0.000	0.000
331	A	354	HOH	0	-0.033	-0.024	22.101	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	355	HOH	0	-0.043	-0.029	28.110	0.004	0.004	0.000	0.000	0.000	0.000
333	A	356	HOH	0	-0.007	-0.007	32.194	0.001	0.001	0.000	0.000	0.000	0.000
334	A	359	HOH	0	-0.029	-0.022	8.870	0.043	0.043	0.000	0.000	0.000	0.000
335	A	360	HOH	0	-0.058	-0.049	36.420	0.000	0.000	0.000	0.000	0.000	0.000
336	A	361	HOH	0	-0.059	-0.048	39.102	0.001	0.001	0.000	0.000	0.000	0.000
337	A	362	HOH	0	0.003	0.000	30.780	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	363	HOH	0	0.009	-0.003	22.616	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	364	HOH	0	-0.004	-0.009	11.760	0.050	0.050	0.000	0.000	0.000	0.000
340	A	365	HOH	0	-0.018	-0.021	13.186	0.036	0.036	0.000	0.000	0.000	0.000
341	A	366	HOH	0	-0.031	-0.025	20.787	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	367	HOH	0	-0.034	-0.026	43.133	0.000	0.000	0.000	0.000	0.000	0.000
343	A	368	HOH	0	-0.029	-0.013	12.304	-0.033	-0.033	0.000	0.000	0.000	0.000
344	A	370	HOH	0	0.036	0.031	32.816	0.001	0.001	0.000	0.000	0.000	0.000
345	A	371	HOH	0	0.007	0.010	33.796	0.001	0.001	0.000	0.000	0.000	0.000
346	A	372	HOH	0	-0.006	-0.004	29.972	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	373	HOH	0	-0.026	-0.022	42.349	0.000	0.000	0.000	0.000	0.000	0.000
348	A	374	HOH	0	-0.028	-0.016	36.147	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	375	HOH	0	-0.044	-0.021	18.166	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	376	HOH	0	-0.004	-0.019	26.663	0.004	0.004	0.000	0.000	0.000	0.000
351	A	377	HOH	0	0.007	-0.002	40.295	0.000	0.000	0.000	0.000	0.000	0.000
352	A	378	HOH	0	-0.033	-0.023	27.670	0.002	0.002	0.000	0.000	0.000	0.000
353	A	379	HOH	0	-0.018	-0.016	45.742	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	380	HOH	0	-0.046	-0.028	42.082	0.000	0.000	0.000	0.000	0.000	0.000
355	A	383	HOH	0	-0.045	-0.028	21.903	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	384	HOH	0	-0.009	0.001	26.375	0.000	0.000	0.000	0.000	0.000	0.000
357	A	385	HOH	0	-0.010	-0.009	26.839	0.003	0.003	0.000	0.000	0.000	0.000
358	A	386	HOH	0	-0.022	-0.035	43.924	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	387	HOH	0	-0.046	-0.030	42.221	0.001	0.001	0.000	0.000	0.000	0.000
360	A	388	HOH	0	0.003	0.003	35.595	0.000	0.000	0.000	0.000	0.000	0.000
361	A	389	HOH	0	0.009	0.002	7.373	-0.048	-0.048	0.000	0.000	0.000	0.000
362	A	390	HOH	0	-0.002	0.003	33.927	0.001	0.001	0.000	0.000	0.000	0.000
363	A	394	HOH	0	-0.050	-0.030	31.043	0.002	0.002	0.000	0.000	0.000	0.000
364	A	395	HOH	0	0.011	0.006	18.574	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	396	HOH	0	-0.050	-0.037	35.444	0.002	0.002	0.000	0.000	0.000	0.000
366	A	398	HOH	0	-0.031	-0.023	15.295	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	399	HOH	0	-0.015	-0.008	48.645	0.000	0.000	0.000	0.000	0.000	0.000
368	A	400	HOH	0	-0.018	-0.015	26.608	0.003	0.003	0.000	0.000	0.000	0.000
369	A	401	HOH	0	-0.041	-0.038	23.223	0.005	0.005	0.000	0.000	0.000	0.000
370	A	402	HOH	0	-0.018	-0.015	43.770	0.000	0.000	0.000	0.000	0.000	0.000
371	A	403	HOH	0	-0.013	-0.006	43.212	0.000	0.000	0.000	0.000	0.000	0.000
372	A	404	HOH	0	-0.074	-0.072	6.553	0.136	0.136	0.000	0.000	0.000	0.000
373	A	405	HOH	0	0.039	0.026	25.780	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	406	HOH	0	-0.008	0.006	52.661	0.001	0.001	0.000	0.000	0.000	0.000
375	A	407	HOH	0	-0.017	-0.017	25.982	0.001	0.001	0.000	0.000	0.000	0.000
376	A	410	HOH	0	-0.133	-0.094	38.452	0.000	0.000	0.000	0.000	0.000	0.000
377	A	412	HOH	0	0.021	0.025	37.833	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	413	HOH	0	-0.057	-0.036	9.205	0.015	0.015	0.000	0.000	0.000	0.000
379	A	414	HOH	0	-0.043	-0.032	43.400	0.000	0.000	0.000	0.000	0.000	0.000
380	A	416	HOH	0	-0.036	-0.029	34.954	0.000	0.000	0.000	0.000	0.000	0.000
381	A	418	HOH	0	-0.037	-0.031	42.339	0.000	0.000	0.000	0.000	0.000	0.000
382	A	419	HOH	0	0.018	0.016	41.771	0.002	0.002	0.000	0.000	0.000	0.000
383	A	422	HOH	0	-0.007	0.001	26.129	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	423	HOH	0	-0.035	-0.022	31.203	0.002	0.002	0.000	0.000	0.000	0.000
385	A	424	HOH	0	0.016	0.021	24.179	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	425	HOH	0	-0.024	-0.018	33.625	0.001	0.001	0.000	0.000	0.000	0.000
387	A	426	HOH	0	-0.015	-0.010	28.268	0.001	0.001	0.000	0.000	0.000	0.000
388	A	427	HOH	0	-0.022	-0.019	18.108	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	428	HOH	0	-0.035	-0.035	8.126	0.021	0.021	0.000	0.000	0.000	0.000
390	A	429	HOH	0	0.007	-0.009	33.314	0.001	0.001	0.000	0.000	0.000	0.000
391	A	430	HOH	0	-0.020	-0.019	38.320	0.000	0.000	0.000	0.000	0.000	0.000
392	A	431	HOH	0	-0.011	-0.019	25.982	0.005	0.005	0.000	0.000	0.000	0.000
393	A	433	HOH	0	-0.015	-0.012	32.849	0.000	0.000	0.000	0.000	0.000	0.000
394	A	434	HOH	0	-0.048	-0.054	27.203	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	435	HOH	0	-0.023	-0.029	30.118	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	436	HOH	0	0.025	0.014	29.329	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	437	HOH	0	0.034	0.017	15.739	-0.025	-0.025	0.000	0.000	0.000	0.000
398	A	438	HOH	0	-0.023	-0.027	23.108	0.001	0.001	0.000	0.000	0.000	0.000
399	A	442	HOH	0	-0.050	-0.051	9.810	0.039	0.039	0.000	0.000	0.000	0.000
400	A	447	HOH	0	-0.024	-0.015	23.129	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	452	HOH	0	-0.009	-0.013	47.326	0.001	0.001	0.000	0.000	0.000	0.000
402	A	453	HOH	0	0.013	0.013	27.948	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	454	HOH	0	-0.062	-0.036	17.028	0.010	0.010	0.000	0.000	0.000	0.000
404	A	457	HOH	0	0.015	0.021	31.138	0.000	0.000	0.000	0.000	0.000	0.000
405	A	460	HOH	0	-0.032	-0.026	30.720	0.005	0.005	0.000	0.000	0.000	0.000
406	A	464	HOH	0	-0.036	-0.029	45.842	0.000	0.000	0.000	0.000	0.000	0.000
407	A	465	HOH	0	0.034	0.002	26.422	0.003	0.003	0.000	0.000	0.000	0.000
408	A	466	HOH	0	-0.032	-0.031	13.927	0.015	0.015	0.000	0.000	0.000	0.000
409	A	467	HOH	0	-0.030	-0.016	44.183	0.000	0.000	0.000	0.000	0.000	0.000
410	A	468	HOH	0	-0.006	-0.010	36.734	0.002	0.002	0.000	0.000	0.000	0.000
411	A	469	HOH	0	-0.045	-0.043	35.981	0.002	0.002	0.000	0.000	0.000	0.000
412	A	470	HOH	0	-0.028	-0.021	25.553	0.004	0.004	0.000	0.000	0.000	0.000
413	A	471	HOH	0	-0.065	-0.052	21.889	0.001	0.001	0.000	0.000	0.000	0.000
414	A	472	HOH	0	0.052	0.024	29.138	0.000	0.000	0.000	0.000	0.000	0.000
415	A	473	HOH	0	-0.034	-0.034	32.108	0.001	0.001	0.000	0.000	0.000	0.000
416	A	477	HOH	0	-0.007	0.001	37.021	0.000	0.000	0.000	0.000	0.000	0.000
417	A	479	HOH	0	-0.005	-0.017	25.745	0.000	0.000	0.000	0.000	0.000	0.000
418	A	480	HOH	0	-0.009	-0.012	36.014	0.000	0.000	0.000	0.000	0.000	0.000
419	A	481	HOH	0	-0.026	-0.018	20.664	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	484	HOH	0	0.029	0.021	38.781	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	486	HOH	0	-0.002	-0.011	28.636	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	493	HOH	0	-0.033	-0.023	11.767	-0.036	-0.036	0.000	0.000	0.000	0.000
423	A	494	HOH	0	-0.019	-0.016	12.019	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	496	HOH	0	-0.015	-0.012	15.855	-0.006	-0.006	0.000	0.000	0.000	0.000
425	A	498	HOH	0	0.008	0.030	37.190	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	499	HOH	0	-0.034	-0.016	39.739	0.000	0.000	0.000	0.000	0.000	0.000
427	A	506	HOH	0	0.022	0.016	37.954	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	507	HOH	0	-0.017	-0.015	39.796	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	508	HOH	0	-0.038	-0.029	26.411	0.003	0.003	0.000	0.000	0.000	0.000
430	A	510	HOH	0	-0.065	-0.065	17.459	-0.005	-0.005	0.000	0.000	0.000	0.000
431	A	512	HOH	0	0.024	0.031	15.431	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	513	HOH	0	-0.019	-0.017	17.785	0.010	0.010	0.000	0.000	0.000	0.000
433	A	514	HOH	0	-0.036	-0.027	27.583	0.000	0.000	0.000	0.000	0.000	0.000
434	A	521	HOH	0	-0.021	-0.026	41.481	0.000	0.000	0.000	0.000	0.000	0.000
435	A	522	HOH	0	-0.056	-0.041	28.036	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	528	HOH	0	-0.019	-0.007	19.897	0.008	0.008	0.000	0.000	0.000	0.000
437	A	532	HOH	0	0.036	0.026	25.556	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	534	HOH	0	-0.009	-0.010	51.817	0.000	0.000	0.000	0.000	0.000	0.000
439	A	537	HOH	0	0.031	0.020	21.499	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	539	HOH	0	-0.046	-0.034	33.065	0.001	0.001	0.000	0.000	0.000	0.000
441	A	547	HOH	0	-0.039	-0.029	45.770	0.001	0.001	0.000	0.000	0.000	0.000
442	A	549	HOH	0	-0.011	-0.007	50.292	0.001	0.001	0.000	0.000	0.000	0.000
443	A	550	HOH	0	0.008	0.000	51.893	0.000	0.000	0.000	0.000	0.000	0.000
444	A	551	HOH	0	-0.037	-0.023	35.696	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	558	HOH	0	-0.008	-0.015	36.426	0.000	0.000	0.000	0.000	0.000	0.000
446	A	560	HOH	0	-0.041	-0.017	30.205	0.000	0.000	0.000	0.000	0.000	0.000
447	A	564	HOH	0	-0.035	-0.026	49.435	0.000	0.000	0.000	0.000	0.000	0.000
448	A	565	HOH	0	-0.040	-0.035	47.433	0.001	0.001	0.000	0.000	0.000	0.000
449	A	566	HOH	0	0.011	0.005	48.726	0.000	0.000	0.000	0.000	0.000	0.000
450	A	568	HOH	0	-0.034	-0.024	48.113	0.001	0.001	0.000	0.000	0.000	0.000
451	A	570	HOH	0	-0.005	-0.001	12.538	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	573	HOH	0	-0.032	-0.021	19.933	0.006	0.006	0.000	0.000	0.000	0.000
453	A	574	HOH	0	-0.036	-0.030	12.344	0.018	0.018	0.000	0.000	0.000	0.000
454	A	575	HOH	0	-0.058	-0.034	29.089	0.003	0.003	0.000	0.000	0.000	0.000
455	A	577	HOH	0	0.023	0.014	10.407	0.037	0.037	0.000	0.000	0.000	0.000
456	A	578	HOH	0	-0.070	-0.067	44.785	0.000	0.000	0.000	0.000	0.000	0.000
457	A	580	HOH	0	-0.022	-0.014	18.935	0.010	0.010	0.000	0.000	0.000	0.000
458	A	581	HOH	0	-0.007	-0.003	36.832	0.000	0.000	0.000	0.000	0.000	0.000
459	A	584	HOH	0	-0.018	-0.026	41.712	0.000	0.000	0.000	0.000	0.000	0.000
460	A	589	HOH	0	-0.031	-0.016	20.684	0.002	0.002	0.000	0.000	0.000	0.000
461	A	591	HOH	0	-0.043	-0.030	49.860	0.000	0.000	0.000	0.000	0.000	0.000
462	A	610	HOH	0	-0.075	-0.083	23.434	0.002	0.002	0.000	0.000	0.000	0.000
463	A	616	HOH	0	0.027	0.018	11.634	-0.017	-0.017	0.000	0.000	0.000	0.000
464	A	617	HOH	0	-0.005	-0.014	38.251	0.000	0.000	0.000	0.000	0.000	0.000
465	A	618	HOH	0	-0.041	-0.070	10.912	-0.038	-0.038	0.000	0.000	0.000	0.000
466	A	619	HOH	0	-0.051	-0.041	27.175	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	620	HOH	0	-0.031	-0.037	48.169	0.001	0.001	0.000	0.000	0.000	0.000
468	A	627	HOH	0	-0.046	-0.034	26.000	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	629	HOH	0	0.011	0.013	17.435	-0.013	-0.013	0.000	0.000	0.000	0.000
470	A	630	HOH	0	0.003	-0.007	21.506	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	632	HOH	0	-0.038	-0.031	17.943	-0.008	-0.008	0.000	0.000	0.000	0.000
472	A	634	HOH	0	0.024	0.034	26.614	-0.003	-0.003	0.000	0.000	0.000	0.000
473	A	635	HOH	0	-0.096	-0.101	63.956	0.000	0.000	0.000	0.000	0.000	0.000
474	A	637	HOH	0	-0.019	-0.012	25.762	0.000	0.000	0.000	0.000	0.000	0.000
475	A	646	HOH	0	0.010	0.009	45.628	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	656	HOH	0	0.008	0.011	22.674	0.005	0.005	0.000	0.000	0.000	0.000
477	A	658	HOH	0	0.015	0.012	23.912	0.005	0.005	0.000	0.000	0.000	0.000
478	A	660	HOH	0	-0.029	-0.038	21.251	-0.008	-0.008	0.000	0.000	0.000	0.000
479	A	670	HOH	0	-0.053	-0.031	4.557	-0.331	-0.292	0.000	-0.007	-0.031	0.000
480	A	675	HOH	0	0.012	0.012	23.835	-0.006	-0.006	0.000	0.000	0.000	0.000
481	A	676	HOH	0	0.032	0.030	49.207	0.001	0.001	0.000	0.000	0.000	0.000
482	A	685	HOH	0	-0.042	-0.029	40.417	0.000	0.000	0.000	0.000	0.000	0.000
483	A	686	HOH	0	-0.038	-0.039	19.955	-0.007	-0.007	0.000	0.000	0.000	0.000
484	A	687	HOH	0	0.012	0.008	43.909	0.000	0.000	0.000	0.000	0.000	0.000
485	A	695	HOH	0	-0.017	-0.013	30.513	0.001	0.001	0.000	0.000	0.000	0.000
486	A	696	HOH	0	0.039	0.027	12.490	0.041	0.041	0.000	0.000	0.000	0.000
487	A	698	HOH	0	-0.020	-0.009	31.686	0.000	0.000	0.000	0.000	0.000	0.000
488	A	700	HOH	0	-0.043	-0.030	27.276	0.007	0.007	0.000	0.000	0.000	0.000
489	A	702	HOH	0	-0.010	-0.017	21.840	0.010	0.010	0.000	0.000	0.000	0.000
490	A	704	HOH	0	-0.036	-0.022	2.665	-1.981	-2.237	2.210	-0.856	-1.099	-0.004
491	A	732	HOH	0	0.037	0.031	20.358	0.011	0.011	0.000	0.000	0.000	0.000
492	A	733	HOH	0	-0.048	-0.073	24.664	-0.006	-0.006	0.000	0.000	0.000	0.000
493	A	734	HOH	0	-0.036	-0.029	14.573	-0.007	-0.007	0.000	0.000	0.000	0.000
494	A	736	HOH	0	-0.041	-0.064	35.242	0.002	0.002	0.000	0.000	0.000	0.000
495	A	737	HOH	0	-0.020	-0.031	40.520	0.001	0.001	0.000	0.000	0.000	0.000
496	A	740	HOH	0	-0.053	-0.043	40.900	0.001	0.001	0.000	0.000	0.000	0.000
497	A	742	HOH	0	0.038	0.066	10.514	-0.054	-0.054	0.000	0.000	0.000	0.000
498	A	743	HOH	0	-0.032	-0.036	39.230	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	744	HOH	0	0.007	-0.025	46.139	0.000	0.000	0.000	0.000	0.000	0.000
500	A	745	HOH	0	0.000	-0.023	58.766	0.000	0.000	0.000	0.000	0.000	0.000
501	A	747	HOH	0	-0.049	-0.057	13.822	-0.007	-0.007	0.000	0.000	0.000	0.000
502	A	750	HOH	0	-0.005	-0.003	27.799	0.004	0.004	0.000	0.000	0.000	0.000
503	A	755	HOH	0	-0.049	-0.053	27.519	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	759	HOH	0	0.045	0.039	22.776	-0.010	-0.010	0.000	0.000	0.000	0.000
505	A	760	HOH	0	-0.001	-0.001	56.447	0.000	0.000	0.000	0.000	0.000	0.000
506	A	763	HOH	0	-0.009	-0.010	49.489	0.001	0.001	0.000	0.000	0.000	0.000
507	A	775	HOH	0	-0.031	-0.015	16.873	0.003	0.003	0.000	0.000	0.000	0.000
508	A	777	HOH	0	-0.035	-0.057	6.144	-0.168	-0.168	0.000	0.000	0.000	0.000
509	A	779	HOH	0	-0.052	-0.043	6.692	0.031	0.031	0.000	0.000	0.000	0.000
510	A	780	HOH	0	0.013	0.023	15.338	0.003	0.003	0.000	0.000	0.000	0.000
511	A	782	HOH	0	-0.041	-0.026	27.217	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	787	HOH	0	-0.057	-0.051	16.647	-0.016	-0.016	0.000	0.000	0.000	0.000
513	A	788	HOH	0	-0.060	-0.042	6.022	0.040	0.040	0.000	0.000	0.000	0.000
514	A	790	HOH	0	0.003	0.011	45.445	0.000	0.000	0.000	0.000	0.000	0.000
515	A	792	HOH	0	-0.003	-0.017	17.140	0.001	0.001	0.000	0.000	0.000	0.000
516	A	798	HOH	0	-0.053	-0.061	25.580	-0.003	-0.003	0.000	0.000	0.000	0.000
517	B	519	HOH	0	0.017	0.012	54.860	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:MET)