FMO DATABASE

FMODB ID: P2NQR

Calculation Name: 3BO6-A-Xray22

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BO6

Chain ID: A

ChEMBL ID:

UniProt ID: Q7NYG6

Base Structure: X-ray

Registration Date: 2018-06-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	409
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3561099.874008
FMO2-HF: Nuclear repulsion	3455572.727482
FMO2-HF: Total energy	-105527.146525
FMO2-MP2: Total energy	-105822.025149

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:22:GLY)

Summations of interaction energy for fragment #1(A:22:GLY)

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.
-0.214	0.465	-0.003	-0.435	-0.24	0.001

Interaction energy analysis for fragmet #1(A:22:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.023

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	24	PRO	0	0.039	0.020	3.824	0.395	1.074	-0.003	-0.435	-0.240	0.001
4	A	25	GLN	0	-0.005	0.000	6.749	0.431	0.431	0.000	0.000	0.000	0.000
5	A	26	MET	0	-0.054	-0.013	8.172	-0.070	-0.070	0.000	0.000	0.000	0.000
6	A	27	SER	0	0.010	-0.024	10.410	0.109	0.109	0.000	0.000	0.000	0.000
7	A	28	ALA	0	0.045	0.022	14.029	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	29	THR	0	0.006	-0.008	17.006	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	30	ASN	0	0.034	0.026	13.979	0.013	0.013	0.000	0.000	0.000	0.000
10	A	31	GLU	-1	-0.744	-0.859	13.819	-0.316	-0.316	0.000	0.000	0.000	0.000
11	A	32	ASP	-1	-0.730	-0.837	17.123	-0.073	-0.073	0.000	0.000	0.000	0.000
12	A	33	LEU	0	-0.009	0.000	19.944	0.001	0.001	0.000	0.000	0.000	0.000
13	A	34	LYS	1	0.849	0.923	13.166	0.439	0.439	0.000	0.000	0.000	0.000
14	A	35	THR	0	-0.027	0.009	20.084	0.011	0.011	0.000	0.000	0.000	0.000
15	A	36	ASN	0	0.006	0.007	22.169	0.010	0.010	0.000	0.000	0.000	0.000
16	A	37	PHE	0	0.037	0.038	22.866	0.008	0.008	0.000	0.000	0.000	0.000
17	A	38	HIS	0	0.021	0.001	24.887	0.000	0.000	0.000	0.000	0.000	0.000
18	A	39	SER	0	0.024	0.014	28.102	0.007	0.007	0.000	0.000	0.000	0.000
19	A	40	LEU	0	0.005	0.008	25.117	0.007	0.007	0.000	0.000	0.000	0.000
20	A	41	HIS	0	0.067	0.036	27.573	0.011	0.011	0.000	0.000	0.000	0.000
21	A	42	ASN	0	-0.060	-0.036	30.003	0.009	0.009	0.000	0.000	0.000	0.000
22	A	43	GLN	0	-0.006	-0.012	31.559	0.012	0.012	0.000	0.000	0.000	0.000
23	A	44	MET	0	0.011	0.014	29.579	0.003	0.003	0.000	0.000	0.000	0.000
24	A	45	ARG	1	0.909	0.974	33.740	0.090	0.090	0.000	0.000	0.000	0.000
25	A	46	GLN	0	-0.039	-0.019	35.953	0.002	0.002	0.000	0.000	0.000	0.000
26	A	47	MET	0	-0.048	0.002	34.401	0.004	0.004	0.000	0.000	0.000	0.000
27	A	48	PRO	0	0.022	0.021	38.929	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	49	MET	0	0.026	0.065	40.038	0.000	0.000	0.000	0.000	0.000	0.000
29	A	50	SER	0	0.010	0.001	37.604	0.002	0.002	0.000	0.000	0.000	0.000
30	A	51	HIS	0	-0.038	-0.006	40.194	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	52	PHE	0	0.007	-0.011	36.410	0.002	0.002	0.000	0.000	0.000	0.000
32	A	53	ARG	1	0.836	0.898	41.883	0.020	0.020	0.000	0.000	0.000	0.000
33	A	54	GLU	-1	-0.769	-0.843	42.683	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	55	ALA	0	-0.064	-0.016	43.259	0.002	0.002	0.000	0.000	0.000	0.000
35	A	56	LEU	0	0.043	0.019	44.949	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	57	ASP	-1	-0.803	-0.923	47.673	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	58	ALA	0	-0.038	0.035	42.900	0.002	0.002	0.000	0.000	0.000	0.000
38	A	59	PRO	0	0.013	0.008	41.807	0.000	0.000	0.000	0.000	0.000	0.000
39	A	60	ASP	-1	-0.768	-0.848	43.604	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	61	TYR	0	0.017	-0.014	36.627	0.002	0.002	0.000	0.000	0.000	0.000
41	A	62	SER	0	0.026	0.003	41.401	0.002	0.002	0.000	0.000	0.000	0.000
42	A	63	GLY	0	0.069	0.038	43.806	0.002	0.002	0.000	0.000	0.000	0.000
43	A	64	MET	0	0.008	0.025	35.969	0.002	0.002	0.000	0.000	0.000	0.000
44	A	65	ARG	1	0.826	0.898	39.417	0.010	0.010	0.000	0.000	0.000	0.000
45	A	66	GLN	0	-0.086	-0.047	40.671	0.005	0.005	0.000	0.000	0.000	0.000
46	A	67	SER	0	-0.032	-0.006	39.474	0.001	0.001	0.000	0.000	0.000	0.000
47	A	68	GLY	0	0.006	0.008	40.371	0.003	0.003	0.000	0.000	0.000	0.000
48	A	69	PHE	0	-0.065	-0.045	38.874	0.001	0.001	0.000	0.000	0.000	0.000
49	A	70	PHE	0	0.020	0.004	38.845	0.002	0.002	0.000	0.000	0.000	0.000
50	A	71	ALA	0	0.027	0.037	40.542	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	72	MET	0	-0.017	0.014	40.572	0.002	0.002	0.000	0.000	0.000	0.000
52	A	73	SER	0	-0.002	0.003	41.676	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	74	GLN	0	-0.060	-0.026	41.484	0.000	0.000	0.000	0.000	0.000	0.000
54	A	75	GLY	0	0.031	0.030	41.150	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	76	PHE	0	-0.019	-0.013	34.584	0.002	0.002	0.000	0.000	0.000	0.000
56	A	77	GLN	0	0.077	0.005	36.245	0.002	0.002	0.000	0.000	0.000	0.000
57	A	78	LEU	0	-0.006	-0.010	36.454	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	79	GLU	-1	-0.787	-0.871	33.358	0.029	0.029	0.000	0.000	0.000	0.000
59	A	80	SER	0	-0.004	-0.024	35.684	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	81	HIS	0	-0.019	-0.002	34.044	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	82	GLY	0	0.031	-0.007	35.318	0.001	0.001	0.000	0.000	0.000	0.000
62	A	83	GLY	0	-0.029	0.010	32.686	0.000	0.000	0.000	0.000	0.000	0.000
63	A	84	ASP	-1	-0.820	-0.870	27.490	0.015	0.015	0.000	0.000	0.000	0.000
64	A	85	VAL	0	-0.018	-0.006	29.686	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	86	PHE	0	0.011	0.014	26.893	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	87	MET	0	-0.022	0.017	32.028	0.005	0.005	0.000	0.000	0.000	0.000
67	A	88	HIS	0	-0.046	-0.037	28.814	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	89	ALA	0	0.068	0.036	32.850	0.002	0.002	0.000	0.000	0.000	0.000
69	A	90	HIS	0	-0.064	-0.011	31.847	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	91	ARG	1	0.777	0.901	33.604	0.019	0.019	0.000	0.000	0.000	0.000
71	A	92	GLU	-1	-0.918	-0.957	34.529	0.021	0.021	0.000	0.000	0.000	0.000
72	A	93	ASN	0	-0.046	-0.013	36.163	0.007	0.007	0.000	0.000	0.000	0.000
73	A	94	PRO	0	-0.030	0.006	31.424	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	95	GLN	0	-0.004	-0.016	33.485	0.000	0.000	0.000	0.000	0.000	0.000
75	A	96	CYS	0	-0.107	-0.021	28.413	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	97	LYS	1	0.889	0.924	29.489	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	98	GLY	0	0.032	0.039	25.358	0.010	0.010	0.000	0.000	0.000	0.000
78	A	99	ASP	-1	-0.884	-0.945	21.246	0.072	0.072	0.000	0.000	0.000	0.000
79	A	100	PHE	0	-0.066	-0.032	19.506	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	101	ALA	0	0.043	0.023	18.003	0.022	0.022	0.000	0.000	0.000	0.000
81	A	102	GLY	0	0.041	0.020	17.167	-0.038	-0.038	0.000	0.000	0.000	0.000
82	A	103	ASP	-1	-0.753	-0.795	18.206	-0.199	-0.199	0.000	0.000	0.000	0.000
83	A	104	LYS	1	0.784	0.856	20.056	0.098	0.098	0.000	0.000	0.000	0.000
84	A	105	PHE	0	0.034	0.007	22.779	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	106	HIS	1	0.755	0.836	21.775	0.132	0.132	0.000	0.000	0.000	0.000
86	A	107	ILE	0	0.035	0.017	26.887	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	108	SER	0	-0.010	-0.028	28.973	0.006	0.006	0.000	0.000	0.000	0.000
88	A	109	VAL	0	0.002	0.000	31.565	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	110	GLN	0	-0.009	-0.020	34.742	0.001	0.001	0.000	0.000	0.000	0.000
90	A	111	ARG	1	0.894	0.938	35.167	0.051	0.051	0.000	0.000	0.000	0.000
91	A	112	GLU	-1	-0.702	-0.814	36.771	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	113	GLN	0	0.010	0.004	39.352	0.002	0.002	0.000	0.000	0.000	0.000
93	A	114	VAL	0	0.031	0.023	35.736	0.000	0.000	0.000	0.000	0.000	0.000
94	A	115	PRO	0	-0.006	-0.001	38.426	0.001	0.001	0.000	0.000	0.000	0.000
95	A	116	GLN	0	0.053	0.009	41.449	0.001	0.001	0.000	0.000	0.000	0.000
96	A	117	ALA	0	0.045	0.027	37.618	0.000	0.000	0.000	0.000	0.000	0.000
97	A	118	PHE	0	-0.003	-0.010	37.409	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	119	GLN	0	0.038	0.036	39.516	0.002	0.002	0.000	0.000	0.000	0.000
99	A	120	ALA	0	-0.003	0.003	41.030	0.001	0.001	0.000	0.000	0.000	0.000
100	A	121	LEU	0	0.016	0.013	35.477	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	122	SER	0	-0.003	0.027	39.077	0.001	0.001	0.000	0.000	0.000	0.000
102	A	123	GLY	0	0.043	0.017	40.713	0.002	0.002	0.000	0.000	0.000	0.000
103	A	124	LEU	0	0.042	0.000	37.762	0.002	0.002	0.000	0.000	0.000	0.000
104	A	125	LEU	0	-0.022	-0.013	33.944	0.001	0.001	0.000	0.000	0.000	0.000
105	A	126	PHE	0	-0.005	0.005	36.887	0.003	0.003	0.000	0.000	0.000	0.000
106	A	127	SER	0	-0.015	-0.006	39.380	0.003	0.003	0.000	0.000	0.000	0.000
107	A	128	VAL	0	-0.018	-0.023	39.189	0.000	0.000	0.000	0.000	0.000	0.000
108	A	129	ASP	-1	-0.787	-0.865	39.475	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	130	SER	0	-0.035	-0.008	34.915	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	131	PRO	0	0.005	0.013	31.609	0.005	0.005	0.000	0.000	0.000	0.000
111	A	132	ILE	0	-0.031	-0.009	28.880	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	133	ASP	-1	-0.658	-0.829	30.011	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	134	LYS	1	0.888	0.942	25.018	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	135	TRP	0	-0.015	-0.004	29.185	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	136	LYS	1	0.840	0.927	25.264	0.019	0.019	0.000	0.000	0.000	0.000
116	A	137	VAL	0	0.055	0.023	30.951	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	138	THR	0	-0.032	-0.021	30.775	0.006	0.006	0.000	0.000	0.000	0.000
118	A	139	ASP	-1	-0.726	-0.856	32.575	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	140	MET	0	-0.040	-0.025	34.768	0.000	0.000	0.000	0.000	0.000	0.000
120	A	141	GLU	-1	-0.830	-0.896	36.921	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	142	ARG	1	0.847	0.929	35.314	0.004	0.004	0.000	0.000	0.000	0.000
122	A	143	VAL	0	0.003	0.025	30.821	0.002	0.002	0.000	0.000	0.000	0.000
123	A	144	ASP	-1	-0.758	-0.845	30.161	-0.038	-0.038	0.000	0.000	0.000	0.000
124	A	145	GLN	0	0.059	-0.001	32.187	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	146	GLN	0	0.000	0.034	31.537	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	147	SER	0	0.050	0.042	27.874	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	148	ARG	1	0.905	0.918	21.341	0.118	0.118	0.000	0.000	0.000	0.000
128	A	149	VAL	0	-0.019	0.000	25.720	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	150	ALA	0	0.025	0.016	28.318	0.007	0.007	0.000	0.000	0.000	0.000
130	A	151	VAL	0	-0.026	-0.010	29.823	0.002	0.002	0.000	0.000	0.000	0.000
131	A	152	GLY	0	0.051	0.028	30.051	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	153	ALA	0	-0.022	-0.020	26.394	0.004	0.004	0.000	0.000	0.000	0.000
133	A	154	GLN	0	0.005	0.017	28.444	0.003	0.003	0.000	0.000	0.000	0.000
134	A	155	PHE	0	0.007	0.019	30.520	0.010	0.010	0.000	0.000	0.000	0.000
135	A	156	THR	0	-0.030	-0.033	24.747	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	157	LEU	0	0.004	0.003	26.998	0.012	0.012	0.000	0.000	0.000	0.000
137	A	158	TYR	0	-0.025	-0.056	22.954	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	159	VAL	0	0.024	0.027	24.149	0.009	0.009	0.000	0.000	0.000	0.000
139	A	160	LYS	1	0.804	0.896	23.760	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	161	PRO	0	0.030	0.035	22.245	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	162	ASP	-1	-0.714	-0.855	25.297	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	163	GLN	0	0.006	0.012	27.513	0.002	0.002	0.000	0.000	0.000	0.000
143	A	164	GLU	-1	-0.864	-0.936	26.963	0.024	0.024	0.000	0.000	0.000	0.000
144	A	165	ASN	0	-0.038	-0.003	25.008	0.006	0.006	0.000	0.000	0.000	0.000
145	A	166	SER	0	0.007	-0.016	21.613	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	167	GLN	0	-0.047	-0.005	22.216	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	168	TYR	0	-0.026	-0.044	21.432	0.013	0.013	0.000	0.000	0.000	0.000
148	A	169	SER	0	-0.021	-0.017	25.916	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	170	ALA	0	0.043	-0.002	29.366	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	171	SER	0	0.014	0.009	30.931	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	172	SER	0	-0.031	-0.019	29.304	0.000	0.000	0.000	0.000	0.000	0.000
152	A	173	LEU	0	0.008	0.006	25.341	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	174	HIS	0	0.015	0.010	29.411	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	175	ASN	0	0.062	0.035	32.839	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	176	THR	0	-0.008	-0.010	28.062	0.003	0.003	0.000	0.000	0.000	0.000
156	A	177	ARG	1	0.844	0.918	30.081	0.115	0.115	0.000	0.000	0.000	0.000
157	A	178	GLN	0	-0.018	-0.002	31.669	0.005	0.005	0.000	0.000	0.000	0.000
158	A	179	PHE	0	0.022	0.005	32.618	0.002	0.002	0.000	0.000	0.000	0.000
159	A	180	ILE	0	0.005	0.008	29.369	0.003	0.003	0.000	0.000	0.000	0.000
160	A	181	GLU	-1	-0.753	-0.852	32.801	-0.089	-0.089	0.000	0.000	0.000	0.000
161	A	182	CYS	0	0.010	0.014	35.513	0.003	0.003	0.000	0.000	0.000	0.000
162	A	183	LEU	0	0.020	0.014	32.658	0.003	0.003	0.000	0.000	0.000	0.000
163	A	184	GLU	-1	-0.730	-0.845	32.992	-0.092	-0.092	0.000	0.000	0.000	0.000
164	A	185	SER	0	-0.073	-0.031	36.500	0.003	0.003	0.000	0.000	0.000	0.000
165	A	186	ARG	1	0.846	0.890	39.836	0.040	0.040	0.000	0.000	0.000	0.000
166	A	187	LEU	0	-0.015	-0.002	35.526	0.003	0.003	0.000	0.000	0.000	0.000
167	A	188	SER	0	0.012	0.008	39.194	0.001	0.001	0.000	0.000	0.000	0.000
168	A	189	GLU	-1	-0.903	-0.926	41.366	-0.043	-0.043	0.000	0.000	0.000	0.000
169	A	190	SER	0	-0.052	-0.031	42.914	0.004	0.004	0.000	0.000	0.000	0.000
170	A	191	GLY	0	-0.053	-0.019	44.201	0.002	0.002	0.000	0.000	0.000	0.000
171	A	192	LEU	0	-0.053	-0.007	39.200	0.001	0.001	0.000	0.000	0.000	0.000
172	A	193	MET	0	-0.010	0.007	39.308	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	194	PRO	0	0.002	0.001	34.484	0.001	0.001	0.000	0.000	0.000	0.000
174	A	195	GLY	0	-0.011	0.011	33.448	0.004	0.004	0.000	0.000	0.000	0.000
175	A	196	GLN	0	-0.048	-0.033	30.001	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	197	TYR	0	0.025	0.007	26.592	0.004	0.004	0.000	0.000	0.000	0.000
177	A	198	PRO	0	-0.013	0.013	22.944	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	199	GLU	-1	-0.872	-0.942	21.418	-0.216	-0.216	0.000	0.000	0.000	0.000
179	A	200	SER	0	-0.037	-0.011	18.433	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	201	ASP	-1	-0.771	-0.817	18.574	-0.209	-0.209	0.000	0.000	0.000	0.000
181	A	202	VAL	0	-0.006	0.011	19.845	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	203	HIS	1	0.864	0.912	22.511	0.173	0.173	0.000	0.000	0.000	0.000
183	A	204	PRO	0	0.037	0.050	25.998	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	205	GLU	-1	-0.903	-0.972	28.430	-0.132	-0.132	0.000	0.000	0.000	0.000
185	A	206	ASN	0	-0.072	-0.063	31.683	0.002	0.002	0.000	0.000	0.000	0.000
186	A	207	TRP	0	-0.015	0.001	26.084	0.003	0.003	0.000	0.000	0.000	0.000
187	A	208	LYS	1	0.884	0.946	31.539	0.093	0.093	0.000	0.000	0.000	0.000
188	A	209	TYR	0	-0.024	-0.038	32.631	0.000	0.000	0.000	0.000	0.000	0.000
189	A	210	VAL	0	-0.001	0.006	28.048	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	211	SER	0	-0.068	-0.046	24.745	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	212	TYR	0	-0.003	-0.026	19.029	0.002	0.002	0.000	0.000	0.000	0.000
192	A	213	ARG	1	0.826	0.892	15.250	0.159	0.159	0.000	0.000	0.000	0.000
193	A	214	ASN	0	0.026	0.004	15.034	0.012	0.012	0.000	0.000	0.000	0.000
194	A	215	GLU	-1	-0.828	-0.890	14.941	-0.069	-0.069	0.000	0.000	0.000	0.000
195	A	216	LEU	0	-0.036	-0.010	12.054	0.023	0.023	0.000	0.000	0.000	0.000
196	A	217	ARG	1	0.722	0.837	10.121	0.374	0.374	0.000	0.000	0.000	0.000
197	A	218	SER	0	0.023	0.008	11.254	-0.114	-0.114	0.000	0.000	0.000	0.000
198	A	219	GLY	0	0.041	0.016	12.714	0.084	0.084	0.000	0.000	0.000	0.000
199	A	220	ARG	1	0.889	0.935	14.005	0.015	0.015	0.000	0.000	0.000	0.000
200	A	221	ASP	-1	-0.812	-0.872	16.113	-0.085	-0.085	0.000	0.000	0.000	0.000
201	A	222	GLY	0	-0.035	0.001	15.113	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	223	GLY	0	0.038	-0.002	15.770	0.053	0.053	0.000	0.000	0.000	0.000
203	A	224	GLU	-1	-0.805	-0.912	17.441	-0.350	-0.350	0.000	0.000	0.000	0.000
204	A	225	MET	0	-0.067	-0.033	13.694	-0.044	-0.044	0.000	0.000	0.000	0.000
205	A	226	GLN	0	-0.041	-0.014	13.238	-0.180	-0.180	0.000	0.000	0.000	0.000
206	A	227	SER	0	0.035	0.026	14.461	0.002	0.002	0.000	0.000	0.000	0.000
207	A	228	GLN	0	0.009	-0.011	16.380	0.054	0.054	0.000	0.000	0.000	0.000
208	A	229	ALA	0	0.020	0.006	12.786	0.013	0.013	0.000	0.000	0.000	0.000
209	A	230	LEU	0	-0.011	-0.004	14.720	0.042	0.042	0.000	0.000	0.000	0.000
210	A	231	ARG	1	0.849	0.934	17.009	0.368	0.368	0.000	0.000	0.000	0.000
211	A	232	GLU	-1	-0.838	-0.882	16.387	-0.494	-0.494	0.000	0.000	0.000	0.000
212	A	233	GLU	-1	-0.759	-0.825	14.649	-0.449	-0.449	0.000	0.000	0.000	0.000
213	A	234	PRO	0	-0.028	-0.013	17.280	0.040	0.040	0.000	0.000	0.000	0.000
214	A	235	PHE	0	0.055	0.017	20.003	0.026	0.026	0.000	0.000	0.000	0.000
215	A	236	TYR	0	-0.001	-0.017	21.024	0.026	0.026	0.000	0.000	0.000	0.000
216	A	237	ARG	1	0.834	0.889	21.097	0.274	0.274	0.000	0.000	0.000	0.000
217	A	238	LEU	0	-0.019	-0.006	23.834	0.017	0.017	0.000	0.000	0.000	0.000
218	A	239	MET	0	-0.055	-0.002	25.740	0.021	0.021	0.000	0.000	0.000	0.000
219	A	240	ALA	0	-0.020	-0.015	26.128	0.012	0.012	0.000	0.000	0.000	0.000
220	A	241	GLU	-2	-1.604	-1.698	25.361	-0.341	-0.341	0.000	0.000	0.000	0.000
221	A	1	SO4	-2	-1.612	-1.720	20.178	-0.181	-0.181	0.000	0.000	0.000	0.000
222	A	242	HOH	0	-0.020	-0.003	34.195	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	243	HOH	0	-0.035	-0.027	27.263	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	244	HOH	0	0.005	-0.005	21.352	0.002	0.002	0.000	0.000	0.000	0.000
225	A	245	HOH	0	-0.022	-0.022	21.646	0.004	0.004	0.000	0.000	0.000	0.000
226	A	246	HOH	0	0.005	-0.006	39.419	0.000	0.000	0.000	0.000	0.000	0.000
227	A	247	HOH	0	-0.002	0.012	27.308	0.004	0.004	0.000	0.000	0.000	0.000
228	A	248	HOH	0	0.013	-0.008	17.701	0.019	0.019	0.000	0.000	0.000	0.000
229	A	249	HOH	0	-0.011	-0.015	18.044	0.004	0.004	0.000	0.000	0.000	0.000
230	A	250	HOH	0	-0.015	-0.007	18.706	0.020	0.020	0.000	0.000	0.000	0.000
231	A	251	HOH	0	-0.034	-0.020	34.077	0.002	0.002	0.000	0.000	0.000	0.000
232	A	252	HOH	0	-0.050	-0.033	18.709	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	253	HOH	0	0.033	0.022	43.502	0.000	0.000	0.000	0.000	0.000	0.000
234	A	254	HOH	0	-0.015	-0.018	20.331	0.000	0.000	0.000	0.000	0.000	0.000
235	A	255	HOH	0	-0.007	-0.009	34.222	0.002	0.002	0.000	0.000	0.000	0.000
236	A	256	HOH	0	-0.043	-0.034	42.685	0.001	0.001	0.000	0.000	0.000	0.000
237	A	257	HOH	0	0.022	0.005	21.213	0.002	0.002	0.000	0.000	0.000	0.000
238	A	258	HOH	0	-0.011	-0.006	30.879	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	259	HOH	0	-0.024	-0.016	18.702	0.004	0.004	0.000	0.000	0.000	0.000
240	A	260	HOH	0	-0.002	-0.005	28.130	0.004	0.004	0.000	0.000	0.000	0.000
241	A	261	HOH	0	-0.026	-0.021	28.363	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	262	HOH	0	0.023	0.021	35.178	0.001	0.001	0.000	0.000	0.000	0.000
243	A	263	HOH	0	-0.024	-0.022	26.934	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	265	HOH	0	0.057	0.039	24.262	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	266	HOH	0	-0.013	-0.018	41.198	0.000	0.000	0.000	0.000	0.000	0.000
246	A	267	HOH	0	0.044	0.026	33.315	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	268	HOH	0	0.009	0.006	16.562	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	269	HOH	0	-0.024	-0.014	43.768	0.001	0.001	0.000	0.000	0.000	0.000
249	A	270	HOH	0	-0.015	-0.010	28.428	0.001	0.001	0.000	0.000	0.000	0.000
250	A	271	HOH	0	-0.028	-0.021	41.424	0.000	0.000	0.000	0.000	0.000	0.000
251	A	272	HOH	0	-0.052	-0.046	41.289	0.001	0.001	0.000	0.000	0.000	0.000
252	A	274	HOH	0	-0.055	-0.060	29.263	0.000	0.000	0.000	0.000	0.000	0.000
253	A	275	HOH	0	0.013	-0.004	11.966	0.014	0.014	0.000	0.000	0.000	0.000
254	A	276	HOH	0	-0.017	-0.015	44.171	0.001	0.001	0.000	0.000	0.000	0.000
255	A	278	HOH	0	-0.019	-0.023	14.359	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	279	HOH	0	-0.031	-0.031	25.277	0.001	0.001	0.000	0.000	0.000	0.000
257	A	280	HOH	0	0.001	-0.001	13.550	0.022	0.022	0.000	0.000	0.000	0.000
258	A	281	HOH	0	0.002	0.001	44.043	0.000	0.000	0.000	0.000	0.000	0.000
259	A	282	HOH	0	-0.024	-0.026	38.710	0.000	0.000	0.000	0.000	0.000	0.000
260	A	283	HOH	0	-0.045	-0.023	35.257	0.001	0.001	0.000	0.000	0.000	0.000
261	A	284	HOH	0	-0.051	-0.039	28.329	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	285	HOH	0	0.005	0.002	43.737	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	286	HOH	0	0.023	0.016	27.742	0.003	0.003	0.000	0.000	0.000	0.000
264	A	287	HOH	0	-0.078	-0.054	20.075	0.004	0.004	0.000	0.000	0.000	0.000
265	A	288	HOH	0	0.020	0.010	30.471	0.000	0.000	0.000	0.000	0.000	0.000
266	A	290	HOH	0	0.003	0.003	49.189	0.000	0.000	0.000	0.000	0.000	0.000
267	A	291	HOH	0	-0.030	-0.041	43.795	0.000	0.000	0.000	0.000	0.000	0.000
268	A	292	HOH	0	0.007	0.014	20.758	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	294	HOH	0	-0.031	-0.024	14.259	-0.029	-0.029	0.000	0.000	0.000	0.000
270	A	295	HOH	0	0.004	-0.019	28.400	0.001	0.001	0.000	0.000	0.000	0.000
271	A	298	HOH	0	0.031	0.024	35.840	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	299	HOH	0	-0.006	-0.012	32.734	0.002	0.002	0.000	0.000	0.000	0.000
273	A	300	HOH	0	-0.031	-0.027	22.617	0.004	0.004	0.000	0.000	0.000	0.000
274	A	301	HOH	0	0.016	0.015	44.308	0.000	0.000	0.000	0.000	0.000	0.000
275	A	302	HOH	0	0.035	0.026	38.528	0.001	0.001	0.000	0.000	0.000	0.000
276	A	303	HOH	0	0.001	0.007	39.518	0.002	0.002	0.000	0.000	0.000	0.000
277	A	305	HOH	0	-0.037	-0.033	42.377	0.000	0.000	0.000	0.000	0.000	0.000
278	A	306	HOH	0	-0.002	-0.004	28.928	0.000	0.000	0.000	0.000	0.000	0.000
279	A	307	HOH	0	-0.026	-0.002	30.881	0.003	0.003	0.000	0.000	0.000	0.000
280	A	308	HOH	0	-0.026	-0.030	33.824	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	309	HOH	0	0.011	0.002	23.794	0.005	0.005	0.000	0.000	0.000	0.000
282	A	310	HOH	0	-0.027	-0.024	20.604	0.002	0.002	0.000	0.000	0.000	0.000
283	A	311	HOH	0	0.025	0.045	38.928	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	312	HOH	0	-0.035	-0.033	13.056	-0.026	-0.026	0.000	0.000	0.000	0.000
285	A	313	HOH	0	-0.029	-0.039	37.507	0.000	0.000	0.000	0.000	0.000	0.000
286	A	314	HOH	0	-0.026	-0.017	44.124	0.000	0.000	0.000	0.000	0.000	0.000
287	A	315	HOH	0	-0.012	-0.014	22.572	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	316	HOH	0	0.051	0.038	40.927	0.000	0.000	0.000	0.000	0.000	0.000
289	A	317	HOH	0	-0.046	-0.028	27.089	0.003	0.003	0.000	0.000	0.000	0.000
290	A	318	HOH	0	-0.034	-0.017	43.688	0.000	0.000	0.000	0.000	0.000	0.000
291	A	319	HOH	0	0.042	0.023	46.459	0.000	0.000	0.000	0.000	0.000	0.000
292	A	320	HOH	0	-0.025	-0.039	23.798	0.007	0.007	0.000	0.000	0.000	0.000
293	A	321	HOH	0	-0.035	-0.021	37.717	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	324	HOH	0	-0.019	-0.014	30.010	0.001	0.001	0.000	0.000	0.000	0.000
295	A	325	HOH	0	0.036	0.034	25.177	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	327	HOH	0	-0.023	-0.018	27.713	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	328	HOH	0	-0.028	-0.023	36.677	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	330	HOH	0	0.033	0.026	27.368	0.001	0.001	0.000	0.000	0.000	0.000
299	A	331	HOH	0	-0.040	-0.051	33.817	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	332	HOH	0	0.013	0.013	15.808	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	333	HOH	0	-0.005	0.007	32.055	0.001	0.001	0.000	0.000	0.000	0.000
302	A	334	HOH	0	0.007	0.014	23.581	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	335	HOH	0	-0.060	-0.035	32.899	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	336	HOH	0	0.002	0.009	39.882	0.000	0.000	0.000	0.000	0.000	0.000
305	A	337	HOH	0	0.012	0.012	29.587	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	338	HOH	0	-0.011	-0.008	20.204	0.003	0.003	0.000	0.000	0.000	0.000
307	A	339	HOH	0	-0.029	-0.021	44.005	0.001	0.001	0.000	0.000	0.000	0.000
308	A	341	HOH	0	0.030	0.022	23.845	0.006	0.006	0.000	0.000	0.000	0.000
309	A	343	HOH	0	-0.030	-0.010	36.631	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	346	HOH	0	-0.054	-0.029	25.537	0.001	0.001	0.000	0.000	0.000	0.000
311	A	348	HOH	0	0.004	0.003	20.802	0.000	0.000	0.000	0.000	0.000	0.000
312	A	349	HOH	0	-0.016	-0.013	19.628	0.004	0.004	0.000	0.000	0.000	0.000
313	A	350	HOH	0	0.003	-0.001	39.188	0.001	0.001	0.000	0.000	0.000	0.000
314	A	351	HOH	0	0.035	0.022	31.783	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	352	HOH	0	-0.019	-0.017	45.068	0.001	0.001	0.000	0.000	0.000	0.000
316	A	355	HOH	0	-0.045	-0.025	16.865	0.002	0.002	0.000	0.000	0.000	0.000
317	A	358	HOH	0	-0.018	-0.026	27.489	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	359	HOH	0	0.048	0.039	29.564	0.000	0.000	0.000	0.000	0.000	0.000
319	A	360	HOH	0	-0.037	-0.033	36.209	0.003	0.003	0.000	0.000	0.000	0.000
320	A	361	HOH	0	-0.025	-0.037	37.243	0.002	0.002	0.000	0.000	0.000	0.000
321	A	363	HOH	0	-0.029	-0.021	48.134	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	364	HOH	0	-0.014	-0.012	37.583	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	367	HOH	0	-0.015	-0.014	21.074	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	369	HOH	0	-0.030	-0.028	39.882	0.000	0.000	0.000	0.000	0.000	0.000
325	A	374	HOH	0	-0.030	-0.029	41.309	0.000	0.000	0.000	0.000	0.000	0.000
326	A	377	HOH	0	0.054	0.070	22.652	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	381	HOH	0	0.012	0.020	23.446	0.003	0.003	0.000	0.000	0.000	0.000
328	A	382	HOH	0	-0.117	-0.109	38.919	0.001	0.001	0.000	0.000	0.000	0.000
329	A	384	HOH	0	0.018	0.017	19.573	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	386	HOH	0	-0.036	-0.029	35.188	0.000	0.000	0.000	0.000	0.000	0.000
331	A	388	HOH	0	-0.028	-0.021	34.793	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	389	HOH	0	-0.012	-0.010	16.951	-0.020	-0.020	0.000	0.000	0.000	0.000
333	A	395	HOH	0	0.002	0.018	36.997	0.000	0.000	0.000	0.000	0.000	0.000
334	A	397	HOH	0	-0.011	-0.003	12.666	0.032	0.032	0.000	0.000	0.000	0.000
335	A	398	HOH	0	0.006	0.000	22.390	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	400	HOH	0	-0.003	-0.016	40.611	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	401	HOH	0	0.030	0.029	22.532	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	402	HOH	0	-0.013	-0.023	23.898	0.000	0.000	0.000	0.000	0.000	0.000
339	A	404	HOH	0	0.003	0.018	40.468	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	408	HOH	0	-0.032	-0.025	32.458	0.001	0.001	0.000	0.000	0.000	0.000
341	A	416	HOH	0	0.010	0.008	28.280	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	417	HOH	0	-0.015	-0.008	34.195	0.000	0.000	0.000	0.000	0.000	0.000
343	A	419	HOH	0	-0.007	-0.037	17.784	0.002	0.002	0.000	0.000	0.000	0.000
344	A	424	HOH	0	0.025	0.020	14.512	-0.014	-0.014	0.000	0.000	0.000	0.000
345	A	427	HOH	0	0.005	0.008	29.892	0.000	0.000	0.000	0.000	0.000	0.000
346	A	429	HOH	0	-0.018	-0.028	30.476	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	433	HOH	0	-0.050	-0.035	20.402	0.001	0.001	0.000	0.000	0.000	0.000
348	A	434	HOH	0	0.050	0.057	29.348	0.001	0.001	0.000	0.000	0.000	0.000
349	A	435	HOH	0	-0.046	-0.035	35.038	0.001	0.001	0.000	0.000	0.000	0.000
350	A	440	HOH	0	-0.035	-0.031	34.069	0.002	0.002	0.000	0.000	0.000	0.000
351	A	443	HOH	0	-0.024	-0.019	9.827	-0.141	-0.141	0.000	0.000	0.000	0.000
352	A	446	HOH	0	0.007	0.003	33.824	0.001	0.001	0.000	0.000	0.000	0.000
353	A	447	HOH	0	-0.039	-0.027	24.796	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	448	HOH	0	0.012	0.011	46.540	0.000	0.000	0.000	0.000	0.000	0.000
355	A	456	HOH	0	-0.011	-0.011	34.130	0.000	0.000	0.000	0.000	0.000	0.000
356	A	457	HOH	0	-0.028	-0.024	35.974	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	458	HOH	0	-0.046	-0.036	39.841	0.001	0.001	0.000	0.000	0.000	0.000
358	A	463	HOH	0	-0.041	-0.034	26.054	0.003	0.003	0.000	0.000	0.000	0.000
359	A	464	HOH	0	-0.020	-0.012	16.910	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	468	HOH	0	-0.039	-0.023	22.614	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	469	HOH	0	-0.041	-0.018	30.915	0.003	0.003	0.000	0.000	0.000	0.000
362	A	474	HOH	0	-0.010	-0.007	36.116	0.001	0.001	0.000	0.000	0.000	0.000
363	A	475	HOH	0	-0.032	-0.025	41.234	0.001	0.001	0.000	0.000	0.000	0.000
364	A	477	HOH	0	-0.035	-0.022	28.845	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	478	HOH	0	-0.026	-0.019	13.613	-0.035	-0.035	0.000	0.000	0.000	0.000
366	A	479	HOH	0	-0.039	-0.018	25.556	0.001	0.001	0.000	0.000	0.000	0.000
367	A	480	HOH	0	-0.018	-0.008	45.624	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	481	HOH	0	-0.022	-0.013	36.308	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	488	HOH	0	-0.011	-0.010	10.704	-0.016	-0.016	0.000	0.000	0.000	0.000
370	A	489	HOH	0	0.021	0.015	33.936	0.001	0.001	0.000	0.000	0.000	0.000
371	A	495	HOH	0	-0.014	-0.012	15.957	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	497	HOH	0	-0.043	-0.031	35.153	0.001	0.001	0.000	0.000	0.000	0.000
373	A	501	HOH	0	-0.042	-0.022	31.989	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	502	HOH	0	-0.011	0.004	43.885	0.000	0.000	0.000	0.000	0.000	0.000
375	A	511	HOH	0	-0.043	-0.077	45.329	0.001	0.001	0.000	0.000	0.000	0.000
376	A	513	HOH	0	-0.065	-0.050	17.308	0.014	0.014	0.000	0.000	0.000	0.000
377	A	514	HOH	0	-0.026	-0.020	36.841	0.000	0.000	0.000	0.000	0.000	0.000
378	A	515	HOH	0	-0.007	0.006	38.461	0.000	0.000	0.000	0.000	0.000	0.000
379	A	521	HOH	0	-0.054	-0.028	25.285	0.004	0.004	0.000	0.000	0.000	0.000
380	A	522	HOH	0	0.018	0.016	14.132	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	524	HOH	0	-0.022	-0.012	36.682	0.002	0.002	0.000	0.000	0.000	0.000
382	A	525	HOH	0	-0.027	-0.019	35.919	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	528	HOH	0	-0.022	-0.016	31.319	0.003	0.003	0.000	0.000	0.000	0.000
384	A	532	HOH	0	-0.059	-0.059	34.221	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	535	HOH	0	-0.019	-0.020	40.984	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	539	HOH	0	-0.024	-0.034	30.816	0.002	0.002	0.000	0.000	0.000	0.000
387	A	545	HOH	0	0.022	0.017	34.871	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	547	HOH	0	0.010	0.008	28.317	0.002	0.002	0.000	0.000	0.000	0.000
389	A	548	HOH	0	-0.016	-0.011	37.023	0.002	0.002	0.000	0.000	0.000	0.000
390	A	551	HOH	0	-0.039	-0.026	15.462	0.013	0.013	0.000	0.000	0.000	0.000
391	A	555	HOH	0	0.024	0.015	36.879	0.002	0.002	0.000	0.000	0.000	0.000
392	A	558	HOH	0	-0.033	-0.029	39.016	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	559	HOH	0	-0.021	-0.023	45.865	0.000	0.000	0.000	0.000	0.000	0.000
394	A	561	HOH	0	-0.052	-0.028	22.676	0.007	0.007	0.000	0.000	0.000	0.000
395	A	562	HOH	0	-0.039	-0.026	38.525	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	563	HOH	0	-0.034	-0.023	32.655	0.000	0.000	0.000	0.000	0.000	0.000
397	A	570	HOH	0	0.054	0.012	28.997	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	572	HOH	0	-0.073	-0.064	47.022	0.000	0.000	0.000	0.000	0.000	0.000
399	A	573	HOH	0	-0.019	-0.014	50.910	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	575	HOH	0	-0.074	-0.069	27.918	0.000	0.000	0.000	0.000	0.000	0.000
401	A	576	HOH	0	-0.080	-0.069	35.308	0.001	0.001	0.000	0.000	0.000	0.000
402	A	581	HOH	0	-0.041	-0.043	36.950	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	582	HOH	0	-0.024	-0.022	38.865	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	584	HOH	0	0.015	0.005	52.009	0.000	0.000	0.000	0.000	0.000	0.000
405	A	585	HOH	0	-0.062	-0.043	49.718	0.000	0.000	0.000	0.000	0.000	0.000
406	B	253	HOH	0	0.034	0.016	13.667	0.033	0.033	0.000	0.000	0.000	0.000
407	B	259	HOH	0	0.011	0.011	19.420	0.009	0.009	0.000	0.000	0.000	0.000
408	B	293	HOH	0	-0.040	-0.027	26.312	-0.002	-0.002	0.000	0.000	0.000	0.000
409	B	509	HOH	0	0.015	0.018	7.091	-0.193	-0.193	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:GLY)