FMO DATABASE

FMODB ID: XNNMQ

Calculation Name: 1WQW-A-Xray25

Preferred Name:

Target Type:

Ligand Name: biotinyl-5-amp

ligand 3-letter code: BT5

PDB ID: 1WQW

Chain ID: A

ChEMBL ID:

UniProt ID: O57883

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	466
LigandCharge	BT5=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4035203.925777
FMO2-HF: Nuclear repulsion	3925074.302235
FMO2-HF: Total energy	-110129.623543
FMO2-MP2: Total energy	-110447.070792

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.
-6.961	-4.561	0.018	-1.076	-1.343	0.006

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 : 0.051 / q_NPA : 0.028

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	GLY	0	0.013	0.021	3.570	-4.982	-2.934	0.018	-0.876	-1.190	0.005
4	A	4	LEU	0	-0.010	0.003	5.451	-1.389	-1.389	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.897	0.935	8.210	-1.141	-1.141	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.020	-0.009	11.240	-0.136	-0.136	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.062	-0.038	12.974	0.128	0.128	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.070	-0.031	15.460	0.048	0.048	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.001	0.010	14.569	0.095	0.095	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.032	0.027	11.101	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.869	0.941	9.434	-0.603	-0.603	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.751	0.865	8.606	-0.587	-0.587	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.017	0.008	6.261	-0.276	-0.276	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.051	-0.015	6.813	0.017	0.017	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.044	-0.052	5.446	-0.151	-0.151	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.025	-0.009	7.548	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.054	0.032	10.393	0.108	0.108	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.817	-0.914	11.789	-0.246	-0.246	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.026	0.012	14.355	0.017	0.017	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.063	0.022	16.574	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.002	-0.032	19.296	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.043	-0.010	14.463	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.038	0.038	16.922	0.061	0.061	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.785	-0.855	20.020	0.076	0.076	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.044	0.028	14.501	0.013	0.013	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.070	0.025	17.140	0.034	0.034	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.817	0.931	18.413	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.031	-0.011	21.478	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.038	0.013	17.689	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.005	0.052	19.883	0.020	0.020	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.026	-0.010	14.542	0.039	0.039	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.823	-0.901	15.494	0.598	0.598	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.691	-0.837	16.950	0.540	0.540	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.051	0.025	15.617	0.114	0.114	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.067	0.020	11.824	0.189	0.189	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.001	0.004	10.525	-0.159	-0.159	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.031	-0.004	10.589	0.030	0.030	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.005	-0.005	8.391	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.051	0.014	10.274	-0.112	-0.112	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.776	-0.813	10.884	-0.938	-0.938	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.833	0.920	13.033	0.467	0.467	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.005	-0.013	16.229	0.027	0.027	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.010	-0.001	18.703	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.052	-0.032	21.578	0.013	0.013	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.082	0.051	21.971	0.022	0.022	0.000	0.000	0.000	0.000
46	A	46	HIS	1	0.832	0.910	22.581	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.031	0.009	24.597	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.983	0.980	27.077	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.013	0.027	30.113	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.083	0.032	29.150	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.870	0.939	30.015	0.014	0.014	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.848	0.963	25.166	0.117	0.117	0.000	0.000	0.000	0.000
53	A	53	TRP	0	0.005	-0.004	21.357	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.854	-0.946	23.797	-0.128	-0.128	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.009	-0.004	19.073	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.031	-0.001	19.323	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.767	-0.887	16.375	-0.482	-0.482	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.043	0.012	15.731	0.034	0.034	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.033	0.023	16.964	0.022	0.022	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.000	0.009	12.314	-0.066	-0.066	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.031	-0.004	14.580	0.090	0.090	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.027	0.005	13.166	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.008	-0.016	14.618	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.016	0.002	14.879	0.064	0.064	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.004	0.016	16.558	-0.066	-0.066	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.013	0.001	18.586	0.077	0.077	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.005	0.000	21.383	-0.050	-0.050	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.003	0.020	24.270	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.951	0.999	23.999	-0.451	-0.451	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.039	0.009	28.732	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.006	-0.011	31.097	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.075	0.019	33.386	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.928	0.964	34.808	-0.137	-0.137	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.791	-0.918	32.489	0.171	0.171	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.037	0.034	29.380	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.018	0.008	29.889	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.839	0.971	30.633	-0.175	-0.175	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.026	0.019	24.412	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.001	-0.011	25.467	0.011	0.011	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.005	0.002	26.334	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.033	0.006	23.789	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.023	0.014	22.084	0.012	0.012	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.011	0.006	22.837	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.013	0.003	25.222	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.025	0.008	21.436	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.014	-0.010	20.480	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.007	0.003	21.882	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.752	-0.882	22.580	0.214	0.214	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.006	-0.009	17.627	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.025	-0.016	20.558	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.958	0.998	22.885	-0.084	-0.084	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.760	-0.810	19.021	0.169	0.169	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.047	-0.023	16.257	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.017	-0.009	22.382	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.014	0.002	22.969	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.807	-0.879	26.574	0.033	0.033	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.036	-0.014	27.125	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.828	0.888	28.125	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.014	-0.005	28.656	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.836	0.941	31.020	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	TRP	0	-0.013	0.003	32.294	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.033	-0.027	31.980	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.026	-0.011	27.779	0.010	0.010	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.776	-0.888	27.402	0.023	0.023	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.012	0.013	25.143	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.047	-0.027	27.840	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.041	0.028	27.021	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.052	-0.041	30.259	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	TYR	0	0.027	0.015	33.716	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.839	0.950	31.064	0.062	0.062	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.842	0.912	27.288	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.008	-0.002	23.456	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.000	-0.015	22.529	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.015	0.022	23.503	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.036	-0.009	23.104	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.049	-0.024	23.376	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.039	0.045	23.493	0.016	0.016	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.757	-0.843	24.689	0.064	0.064	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.034	0.020	25.279	0.025	0.025	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.931	0.968	27.420	-0.136	-0.136	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.032	0.016	28.531	0.010	0.010	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.781	-0.880	27.243	0.260	0.260	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.826	0.937	20.826	-0.239	-0.239	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.015	-0.018	23.923	-0.032	-0.032	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.029	-0.015	19.527	0.041	0.041	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.001	0.001	20.145	-0.035	-0.035	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.011	0.006	19.083	0.021	0.021	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.010	0.005	18.211	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.042	0.011	18.221	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.035	-0.017	17.706	0.017	0.017	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.010	0.000	18.861	-0.051	-0.051	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.019	0.003	16.206	0.020	0.020	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.044	0.006	16.340	0.050	0.050	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.069	-0.019	19.593	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.915	0.973	21.074	0.229	0.229	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.014	-0.002	24.224	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.003	0.022	26.476	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.022	-0.002	29.706	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.018	0.004	32.893	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.006	0.014	27.525	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.006	-0.047	27.092	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.028	-0.022	22.564	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	MET	0	0.030	0.015	19.059	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.836	0.925	21.472	0.278	0.278	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.093	-0.033	23.142	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.764	-0.830	26.162	-0.059	-0.059	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.030	0.022	22.415	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.042	0.001	26.305	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.031	-0.016	23.483	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.837	-0.913	18.446	-0.369	-0.369	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.028	0.032	16.698	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.002	0.002	13.127	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.073	0.026	11.540	0.066	0.066	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.000	-0.002	6.361	0.092	0.092	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.003	0.006	9.664	0.207	0.207	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.026	0.029	12.546	0.136	0.136	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.003	0.016	8.242	0.044	0.044	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.808	0.873	5.330	0.103	0.103	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.022	-0.011	11.582	0.126	0.126	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.037	0.021	15.019	0.055	0.055	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.016	-0.032	11.411	0.050	0.050	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.038	-0.015	14.455	0.137	0.137	0.000	0.000	0.000	0.000
163	A	163	ASN	0	0.019	0.015	16.048	0.023	0.023	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.002	0.004	16.787	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.664	-0.777	16.051	0.858	0.858	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.867	0.942	18.193	-0.357	-0.357	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.002	0.003	20.915	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.015	-0.025	20.367	-0.044	-0.044	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.033	0.000	18.999	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.000	-0.011	22.975	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.034	0.004	25.763	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.038	-0.022	23.188	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.871	0.953	27.352	-0.254	-0.254	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.022	-0.012	29.569	-0.032	-0.032	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.046	0.042	30.740	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	MET	0	-0.029	-0.021	31.761	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.760	-0.846	30.854	0.190	0.190	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.022	0.006	27.497	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.006	0.000	30.814	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.023	-0.002	34.034	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.017	0.022	28.044	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.020	0.000	30.338	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.874	0.944	32.118	-0.115	-0.115	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.855	-0.909	33.315	0.090	0.090	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.026	0.012	30.200	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	186	MET	0	-0.036	0.015	31.927	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.059	-0.014	33.836	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.024	-0.009	36.577	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.083	0.040	40.020	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.038	-0.003	40.597	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.883	0.934	43.757	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.003	0.003	40.551	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.849	0.923	42.684	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.049	0.041	41.400	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.047	-0.030	40.648	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.077	0.027	40.734	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.943	-0.923	42.638	0.025	0.025	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.045	0.020	45.710	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.033	-0.017	45.886	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.003	0.000	45.160	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.814	-0.931	46.455	0.010	0.010	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.045	0.011	46.861	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.028	0.008	45.690	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.011	0.000	40.911	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.820	-0.903	42.726	0.040	0.040	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.784	-0.897	40.192	0.080	0.080	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.066	-0.019	35.261	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.691	-0.841	39.493	0.089	0.089	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.785	-0.886	39.030	0.105	0.105	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.056	-0.021	38.002	0.011	0.011	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.014	0.022	35.752	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.808	0.905	36.699	-0.086	-0.086	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.028	0.029	38.362	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.020	-0.010	40.255	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.001	0.007	42.496	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.950	0.977	45.833	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.061	-0.003	49.089	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.741	-0.862	51.404	0.019	0.019	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.037	0.011	54.152	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.024	-0.011	54.560	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.878	-0.915	51.972	0.036	0.036	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.003	0.006	48.324	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.904	0.962	47.008	-0.039	-0.039	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.872	0.923	43.906	-0.066	-0.066	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.010	0.006	39.925	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.034	-0.019	39.158	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.065	0.039	30.022	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.052	-0.006	35.646	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.973	-0.946	35.504	0.032	0.032	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.028	0.004	36.825	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.069	-0.031	35.735	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.046	0.038	36.690	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.780	0.878	37.443	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.090	0.050	35.571	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	LEU	-1	-0.826	-0.846	40.710	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	1301	BT5	-1	-0.878	-0.814	17.843	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	1302	HOH	0	-0.016	-0.018	13.016	0.018	0.018	0.000	0.000	0.000	0.000
238	A	1303	HOH	0	0.020	0.003	14.073	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	1304	HOH	0	0.019	0.016	23.350	0.004	0.004	0.000	0.000	0.000	0.000
240	A	1305	HOH	0	-0.016	-0.008	9.420	-0.243	-0.243	0.000	0.000	0.000	0.000
241	A	1306	HOH	0	-0.010	-0.008	43.849	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	1307	HOH	0	-0.005	0.002	35.361	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1308	HOH	0	-0.022	-0.026	14.473	-0.034	-0.034	0.000	0.000	0.000	0.000
244	A	1309	HOH	0	-0.005	-0.003	26.598	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	1310	HOH	0	-0.040	-0.031	10.011	-0.083	-0.083	0.000	0.000	0.000	0.000
246	A	1311	HOH	0	-0.008	-0.019	28.962	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	1312	HOH	0	-0.024	-0.019	25.518	0.008	0.008	0.000	0.000	0.000	0.000
248	A	1313	HOH	0	0.029	0.014	32.962	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	1314	HOH	0	-0.012	-0.011	3.755	0.161	0.513	0.000	-0.200	-0.153	0.001
250	A	1315	HOH	0	-0.054	-0.040	11.772	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	1316	HOH	0	0.002	0.006	11.663	0.031	0.031	0.000	0.000	0.000	0.000
252	A	1317	HOH	0	0.013	0.004	36.359	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	1319	HOH	0	0.007	0.011	10.034	0.037	0.037	0.000	0.000	0.000	0.000
254	A	1320	HOH	0	-0.014	-0.008	44.484	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	1321	HOH	0	0.005	-0.014	10.340	0.012	0.012	0.000	0.000	0.000	0.000
256	A	1322	HOH	0	0.028	0.025	13.907	0.074	0.074	0.000	0.000	0.000	0.000
257	A	1323	HOH	0	-0.035	-0.018	24.686	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	1324	HOH	0	0.002	0.006	24.240	0.005	0.005	0.000	0.000	0.000	0.000
259	A	1325	HOH	0	-0.001	-0.007	51.216	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1326	HOH	0	-0.030	-0.039	35.533	0.002	0.002	0.000	0.000	0.000	0.000
261	A	1327	HOH	0	0.003	0.003	23.553	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	1329	HOH	0	-0.039	-0.032	23.760	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	1330	HOH	0	0.011	-0.008	32.298	0.002	0.002	0.000	0.000	0.000	0.000
264	A	1331	HOH	0	-0.031	-0.023	25.568	0.013	0.013	0.000	0.000	0.000	0.000
265	A	1332	HOH	0	-0.024	-0.016	19.148	0.017	0.017	0.000	0.000	0.000	0.000
266	A	1333	HOH	0	0.004	0.005	14.169	0.072	0.072	0.000	0.000	0.000	0.000
267	A	1334	HOH	0	-0.066	-0.041	51.360	0.001	0.001	0.000	0.000	0.000	0.000
268	A	1335	HOH	0	-0.039	-0.027	17.817	0.020	0.020	0.000	0.000	0.000	0.000
269	A	1336	HOH	0	0.004	0.001	22.995	0.005	0.005	0.000	0.000	0.000	0.000
270	A	1337	HOH	0	0.037	0.037	8.781	0.011	0.011	0.000	0.000	0.000	0.000
271	A	1338	HOH	0	-0.043	-0.042	17.658	0.006	0.006	0.000	0.000	0.000	0.000
272	A	1339	HOH	0	-0.034	-0.017	29.361	0.001	0.001	0.000	0.000	0.000	0.000
273	A	1340	HOH	0	-0.061	-0.047	12.093	-0.019	-0.019	0.000	0.000	0.000	0.000
274	A	1341	HOH	0	0.033	0.028	28.054	0.006	0.006	0.000	0.000	0.000	0.000
275	A	1342	HOH	0	-0.002	-0.011	29.824	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1343	HOH	0	-0.020	-0.015	17.045	0.028	0.028	0.000	0.000	0.000	0.000
277	A	1344	HOH	0	0.005	0.004	11.403	-0.084	-0.084	0.000	0.000	0.000	0.000
278	A	1345	HOH	0	-0.026	-0.025	42.934	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1346	HOH	0	0.043	0.027	31.629	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	1347	HOH	0	-0.047	-0.050	33.925	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	1348	HOH	0	0.026	0.020	47.649	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1349	HOH	0	0.022	0.021	19.933	0.015	0.015	0.000	0.000	0.000	0.000
283	A	1351	HOH	0	-0.005	-0.002	17.711	-0.022	-0.022	0.000	0.000	0.000	0.000
284	A	1352	HOH	0	0.032	0.011	22.535	0.010	0.010	0.000	0.000	0.000	0.000
285	A	1353	HOH	0	0.005	0.005	48.704	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1355	HOH	0	-0.008	-0.031	47.626	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	1356	HOH	0	0.000	-0.003	22.478	0.003	0.003	0.000	0.000	0.000	0.000
288	A	1358	HOH	0	0.014	0.014	32.146	0.003	0.003	0.000	0.000	0.000	0.000
289	A	1359	HOH	0	0.042	0.025	13.439	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	1360	HOH	0	0.028	0.012	29.600	0.004	0.004	0.000	0.000	0.000	0.000
291	A	1361	HOH	0	-0.032	-0.030	50.704	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1362	HOH	0	0.015	0.000	34.583	0.003	0.003	0.000	0.000	0.000	0.000
293	A	1363	HOH	0	0.030	0.031	22.602	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	1364	HOH	0	0.011	0.008	51.223	0.001	0.001	0.000	0.000	0.000	0.000
295	A	1365	HOH	0	0.001	-0.009	27.776	0.006	0.006	0.000	0.000	0.000	0.000
296	A	1366	HOH	0	0.009	0.013	32.059	0.000	0.000	0.000	0.000	0.000	0.000
297	A	1367	HOH	0	-0.012	-0.013	19.293	0.028	0.028	0.000	0.000	0.000	0.000
298	A	1368	HOH	0	0.010	0.004	29.094	0.007	0.007	0.000	0.000	0.000	0.000
299	A	1369	HOH	0	0.023	0.015	27.790	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	1370	HOH	0	0.020	-0.001	11.314	0.113	0.113	0.000	0.000	0.000	0.000
301	A	1371	HOH	0	0.039	0.006	25.032	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	1372	HOH	0	-0.029	-0.021	23.223	0.016	0.016	0.000	0.000	0.000	0.000
303	A	1373	HOH	0	0.022	0.013	41.072	0.002	0.002	0.000	0.000	0.000	0.000
304	A	1374	HOH	0	-0.063	-0.047	49.222	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	1375	HOH	0	-0.034	-0.021	21.244	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	1376	HOH	0	-0.029	-0.032	41.022	0.001	0.001	0.000	0.000	0.000	0.000
307	A	1377	HOH	0	-0.057	-0.062	14.404	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	1378	HOH	0	-0.001	0.002	19.595	0.011	0.011	0.000	0.000	0.000	0.000
309	A	1379	HOH	0	-0.027	-0.016	27.290	0.011	0.011	0.000	0.000	0.000	0.000
310	A	1380	HOH	0	0.018	0.015	20.717	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	1381	HOH	0	-0.015	-0.014	41.066	0.001	0.001	0.000	0.000	0.000	0.000
312	A	1382	HOH	0	0.017	0.005	35.066	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	1383	HOH	0	-0.016	-0.013	16.683	0.020	0.020	0.000	0.000	0.000	0.000
314	A	1384	HOH	0	0.027	0.014	50.365	0.001	0.001	0.000	0.000	0.000	0.000
315	A	1385	HOH	0	-0.048	-0.034	30.276	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	1386	HOH	0	-0.012	-0.021	27.349	0.002	0.002	0.000	0.000	0.000	0.000
317	A	1387	HOH	0	-0.034	-0.043	32.688	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	1388	HOH	0	-0.024	-0.017	33.349	0.003	0.003	0.000	0.000	0.000	0.000
319	A	1389	HOH	0	0.012	0.016	35.446	0.002	0.002	0.000	0.000	0.000	0.000
320	A	1392	HOH	0	0.061	0.039	7.001	0.122	0.122	0.000	0.000	0.000	0.000
321	A	1393	HOH	0	0.018	0.015	54.817	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1395	HOH	0	0.027	0.023	57.098	0.001	0.001	0.000	0.000	0.000	0.000
323	A	1396	HOH	0	-0.030	-0.022	26.166	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	1398	HOH	0	-0.041	-0.040	46.666	0.001	0.001	0.000	0.000	0.000	0.000
325	A	1400	HOH	0	-0.014	-0.015	20.692	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	1401	HOH	0	-0.016	0.001	27.238	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	1403	HOH	0	-0.050	-0.038	33.473	0.000	0.000	0.000	0.000	0.000	0.000
328	A	1404	HOH	0	-0.030	-0.018	33.112	0.000	0.000	0.000	0.000	0.000	0.000
329	A	1406	HOH	0	-0.043	-0.043	25.096	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	1407	HOH	0	-0.061	-0.044	44.063	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	1408	HOH	0	0.022	0.017	39.870	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	1409	HOH	0	-0.035	-0.023	24.792	0.008	0.008	0.000	0.000	0.000	0.000
333	A	1411	HOH	0	0.030	0.017	22.532	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1412	HOH	0	-0.049	-0.025	33.431	0.003	0.003	0.000	0.000	0.000	0.000
335	A	1413	HOH	0	-0.044	-0.025	30.187	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	1416	HOH	0	-0.028	-0.027	14.377	-0.019	-0.019	0.000	0.000	0.000	0.000
337	A	1420	HOH	0	-0.015	-0.011	32.089	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	1421	HOH	0	0.034	0.027	17.806	0.010	0.010	0.000	0.000	0.000	0.000
339	A	1423	HOH	0	0.028	0.014	12.792	0.075	0.075	0.000	0.000	0.000	0.000
340	A	1424	HOH	0	-0.026	-0.017	31.934	0.002	0.002	0.000	0.000	0.000	0.000
341	A	1425	HOH	0	0.026	0.028	9.372	-0.066	-0.066	0.000	0.000	0.000	0.000
342	A	1426	HOH	0	-0.012	-0.024	36.163	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	1427	HOH	0	0.000	0.006	43.372	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	1428	HOH	0	-0.043	-0.031	30.863	0.003	0.003	0.000	0.000	0.000	0.000
345	A	1429	HOH	0	-0.040	-0.043	29.304	0.002	0.002	0.000	0.000	0.000	0.000
346	A	1430	HOH	0	0.038	0.013	42.343	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1431	HOH	0	-0.006	-0.007	19.734	0.018	0.018	0.000	0.000	0.000	0.000
348	A	1432	HOH	0	0.025	0.000	28.843	0.001	0.001	0.000	0.000	0.000	0.000
349	A	1433	HOH	0	-0.027	-0.025	14.476	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	1434	HOH	0	-0.058	-0.048	36.691	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	1435	HOH	0	-0.006	-0.015	33.833	0.005	0.005	0.000	0.000	0.000	0.000
352	A	1436	HOH	0	0.040	0.019	38.122	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	1437	HOH	0	-0.076	-0.060	45.132	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	1438	HOH	0	-0.028	-0.023	57.796	0.000	0.000	0.000	0.000	0.000	0.000
355	A	1440	HOH	0	-0.008	-0.009	14.149	-0.071	-0.071	0.000	0.000	0.000	0.000
356	A	1441	HOH	0	0.019	0.023	47.380	0.000	0.000	0.000	0.000	0.000	0.000
357	A	1442	HOH	0	-0.046	-0.027	44.212	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	1443	HOH	0	-0.044	-0.032	19.416	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	1444	HOH	0	0.002	0.008	38.859	0.002	0.002	0.000	0.000	0.000	0.000
360	A	1445	HOH	0	-0.039	-0.043	15.377	0.010	0.010	0.000	0.000	0.000	0.000
361	A	1449	HOH	0	-0.048	-0.043	28.928	0.004	0.004	0.000	0.000	0.000	0.000
362	A	1451	HOH	0	-0.027	-0.014	22.537	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	1453	HOH	0	-0.045	-0.032	25.982	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	1454	HOH	0	-0.046	-0.027	53.381	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	1455	HOH	0	-0.021	-0.032	39.534	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	1456	HOH	0	-0.004	-0.002	26.388	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	1474	HOH	0	0.032	0.031	35.026	0.003	0.003	0.000	0.000	0.000	0.000
368	A	1476	HOH	0	0.007	0.006	21.036	0.014	0.014	0.000	0.000	0.000	0.000
369	A	1480	HOH	0	0.022	0.019	31.533	0.002	0.002	0.000	0.000	0.000	0.000
370	A	1481	HOH	0	-0.026	-0.024	26.266	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	1486	HOH	0	-0.004	-0.023	37.340	0.004	0.004	0.000	0.000	0.000	0.000
372	A	1488	HOH	0	0.032	0.041	13.608	0.041	0.041	0.000	0.000	0.000	0.000
373	A	1501	HOH	0	0.020	0.008	30.488	0.005	0.005	0.000	0.000	0.000	0.000
374	A	1503	HOH	0	0.017	0.007	23.911	0.008	0.008	0.000	0.000	0.000	0.000
375	A	1519	HOH	0	0.027	0.017	18.872	0.037	0.037	0.000	0.000	0.000	0.000
376	A	1520	HOH	0	0.015	0.012	45.154	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	1528	HOH	0	-0.038	-0.019	12.855	0.029	0.029	0.000	0.000	0.000	0.000
378	A	1533	HOH	0	-0.117	-0.104	18.778	0.000	0.000	0.000	0.000	0.000	0.000
379	A	1534	HOH	0	-0.047	-0.076	12.617	0.098	0.098	0.000	0.000	0.000	0.000
380	A	1542	HOH	0	0.038	0.015	32.133	0.004	0.004	0.000	0.000	0.000	0.000
381	A	1551	HOH	0	-0.038	-0.038	29.292	0.004	0.004	0.000	0.000	0.000	0.000
382	A	1558	HOH	0	0.018	-0.006	23.445	0.003	0.003	0.000	0.000	0.000	0.000
383	A	1559	HOH	0	-0.027	-0.016	25.999	0.006	0.006	0.000	0.000	0.000	0.000
384	A	1560	HOH	0	-0.015	-0.006	24.532	0.006	0.006	0.000	0.000	0.000	0.000
385	A	1564	HOH	0	0.033	0.031	35.899	0.000	0.000	0.000	0.000	0.000	0.000
386	A	1566	HOH	0	-0.020	-0.014	37.382	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	1568	HOH	0	-0.045	-0.030	35.547	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	1572	HOH	0	-0.019	-0.008	30.486	0.005	0.005	0.000	0.000	0.000	0.000
389	A	1573	HOH	0	0.000	-0.023	27.036	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	1575	HOH	0	-0.023	-0.016	21.817	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	1580	HOH	0	-0.016	-0.017	29.869	0.003	0.003	0.000	0.000	0.000	0.000
392	A	1582	HOH	0	-0.036	-0.015	31.627	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	1584	HOH	0	-0.092	-0.091	22.486	0.006	0.006	0.000	0.000	0.000	0.000
394	A	1585	HOH	0	0.030	0.018	29.896	0.006	0.006	0.000	0.000	0.000	0.000
395	A	1587	HOH	0	-0.022	-0.019	29.342	0.001	0.001	0.000	0.000	0.000	0.000
396	A	1591	HOH	0	-0.043	-0.020	27.466	0.001	0.001	0.000	0.000	0.000	0.000
397	A	1595	HOH	0	-0.049	-0.028	30.276	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	1603	HOH	0	-0.052	-0.033	29.419	0.002	0.002	0.000	0.000	0.000	0.000
399	A	1617	HOH	0	0.034	0.009	16.779	0.006	0.006	0.000	0.000	0.000	0.000
400	A	1618	HOH	0	0.022	0.012	35.273	0.002	0.002	0.000	0.000	0.000	0.000
401	A	1621	HOH	0	0.076	0.044	28.345	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	1629	HOH	0	-0.042	-0.026	25.460	-0.007	-0.007	0.000	0.000	0.000	0.000
403	A	1632	HOH	0	0.001	-0.001	34.560	0.000	0.000	0.000	0.000	0.000	0.000
404	A	1635	HOH	0	-0.036	-0.023	32.577	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	1644	HOH	0	-0.023	-0.015	38.212	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	1645	HOH	0	-0.021	-0.016	31.251	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	1647	HOH	0	-0.032	-0.020	42.154	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	1648	HOH	0	0.019	0.006	48.185	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	1650	HOH	0	0.026	0.008	43.347	0.001	0.001	0.000	0.000	0.000	0.000
410	A	1651	HOH	0	-0.023	-0.019	44.377	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	1653	HOH	0	-0.004	0.002	37.712	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	1655	HOH	0	-0.074	-0.052	48.769	0.001	0.001	0.000	0.000	0.000	0.000
413	A	1659	HOH	0	0.024	-0.004	55.228	0.000	0.000	0.000	0.000	0.000	0.000
414	A	1661	HOH	0	-0.034	-0.033	54.026	0.001	0.001	0.000	0.000	0.000	0.000
415	A	1662	HOH	0	-0.002	-0.011	59.563	0.000	0.000	0.000	0.000	0.000	0.000
416	A	1663	HOH	0	-0.024	-0.025	59.738	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	1667	HOH	0	-0.035	-0.070	40.994	0.002	0.002	0.000	0.000	0.000	0.000
418	A	1672	HOH	0	-0.018	-0.006	38.071	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	1676	HOH	0	-0.001	0.000	57.026	0.001	0.001	0.000	0.000	0.000	0.000
420	A	1678	HOH	0	0.043	0.038	35.655	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	1679	HOH	0	-0.046	-0.034	29.780	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	1686	HOH	0	-0.025	-0.014	34.411	0.000	0.000	0.000	0.000	0.000	0.000
423	A	1687	HOH	0	0.011	0.003	21.055	0.022	0.022	0.000	0.000	0.000	0.000
424	A	1688	HOH	0	0.026	0.029	25.627	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	1690	HOH	0	0.009	0.013	33.532	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	1692	HOH	0	-0.023	-0.015	16.240	-0.025	-0.025	0.000	0.000	0.000	0.000
427	A	1693	HOH	0	0.042	0.055	16.106	0.045	0.045	0.000	0.000	0.000	0.000
428	A	1694	HOH	0	0.014	-0.005	16.437	0.025	0.025	0.000	0.000	0.000	0.000
429	A	1696	HOH	0	-0.036	-0.033	25.967	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	1697	HOH	0	-0.019	-0.025	23.351	-0.006	-0.006	0.000	0.000	0.000	0.000
431	A	1698	HOH	0	0.033	0.039	13.982	0.029	0.029	0.000	0.000	0.000	0.000
432	A	1701	HOH	0	-0.012	-0.013	33.871	0.002	0.002	0.000	0.000	0.000	0.000
433	A	1706	HOH	0	-0.019	0.001	15.652	-0.034	-0.034	0.000	0.000	0.000	0.000
434	A	1707	HOH	0	-0.029	-0.024	26.506	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	1708	HOH	0	-0.027	-0.019	27.927	0.002	0.002	0.000	0.000	0.000	0.000
436	A	1709	HOH	0	-0.032	-0.026	24.635	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	1716	HOH	0	0.003	0.000	23.038	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	1718	HOH	0	-0.039	-0.031	19.210	-0.007	-0.007	0.000	0.000	0.000	0.000
439	A	1721	HOH	0	0.012	0.003	39.256	0.002	0.002	0.000	0.000	0.000	0.000
440	A	1727	HOH	0	0.032	0.012	30.241	0.001	0.001	0.000	0.000	0.000	0.000
441	A	1731	HOH	0	-0.043	-0.041	20.904	0.007	0.007	0.000	0.000	0.000	0.000
442	A	1737	HOH	0	-0.001	-0.019	29.436	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	1756	HOH	0	0.020	0.003	19.898	-0.005	-0.005	0.000	0.000	0.000	0.000
444	A	1757	HOH	0	0.035	0.017	40.494	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	1759	HOH	0	-0.017	-0.013	22.282	-0.005	-0.005	0.000	0.000	0.000	0.000
446	A	1761	HOH	0	0.021	0.017	20.650	0.011	0.011	0.000	0.000	0.000	0.000
447	A	1762	HOH	0	-0.008	-0.001	27.716	0.002	0.002	0.000	0.000	0.000	0.000
448	A	1763	HOH	0	0.046	0.027	28.287	-0.004	-0.004	0.000	0.000	0.000	0.000
449	A	1764	HOH	0	-0.017	-0.011	29.132	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	1765	HOH	0	-0.020	-0.039	32.819	0.002	0.002	0.000	0.000	0.000	0.000
451	A	1766	HOH	0	-0.041	-0.033	28.141	0.002	0.002	0.000	0.000	0.000	0.000
452	A	1768	HOH	0	0.023	-0.003	28.012	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	1769	HOH	0	-0.010	-0.020	28.944	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	1772	HOH	0	-0.046	-0.028	37.002	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	1773	HOH	0	0.016	0.012	48.238	0.000	0.000	0.000	0.000	0.000	0.000
456	A	1776	HOH	0	-0.019	0.006	16.753	0.018	0.018	0.000	0.000	0.000	0.000
457	A	1779	HOH	0	0.024	0.009	52.125	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	1790	HOH	0	-0.042	-0.027	30.112	-0.007	-0.007	0.000	0.000	0.000	0.000
459	A	1796	HOH	0	-0.037	-0.059	17.496	0.022	0.022	0.000	0.000	0.000	0.000
460	A	1803	HOH	0	0.032	0.019	44.181	0.000	0.000	0.000	0.000	0.000	0.000
461	A	1812	HOH	0	-0.054	-0.035	38.141	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	1822	HOH	0	-0.044	-0.048	29.129	-0.002	-0.002	0.000	0.000	0.000	0.000
463	B	1333	HOH	0	-0.034	-0.022	7.568	0.201	0.201	0.000	0.000	0.000	0.000
464	B	1701	HOH	0	0.040	0.012	8.752	-0.102	-0.102	0.000	0.000	0.000	0.000
465	B	1708	HOH	0	0.013	-0.003	10.181	-0.046	-0.046	0.000	0.000	0.000	0.000
466	B	1787	HOH	0	0.002	-0.014	8.050	0.022	0.022	0.000	0.000	0.000	0.000

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