FMO DATABASE

FMODB ID: PZNZN

Calculation Name: 1YBI-A-Xray31

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YBI

Chain ID: A

ChEMBL ID:

UniProt ID: Q45871

Base Structure: X-ray

Registration Date: 2018-09-06

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	463
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4871282.297221
FMO2-HF: Nuclear repulsion	4744067.783403
FMO2-HF: Total energy	-127214.513817
FMO2-MP2: Total energy	-127587.396385

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:9:ACE)

Summations of interaction energy for fragment #1(A:9:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
2.012	2.869	-0.011	-0.401	-0.444	0.001

Interaction energy analysis for fragmet #1(A:9:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.008

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	11	LEU	0	0.078	0.018	3.844	0.901	1.696	-0.010	-0.390	-0.394	0.001
4	A	12	ASN	0	0.027	0.021	7.102	0.357	0.357	0.000	0.000	0.000	0.000
5	A	13	ASP	-1	-0.927	-0.973	8.126	-0.135	-0.135	0.000	0.000	0.000	0.000
6	A	14	LYS	1	0.855	0.954	4.348	0.252	0.314	-0.001	-0.011	-0.050	0.000
7	A	15	ILE	0	-0.007	-0.012	9.292	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	16	VAL	0	-0.006	-0.004	10.192	0.032	0.032	0.000	0.000	0.000	0.000
9	A	17	THR	0	-0.005	-0.002	12.812	0.006	0.006	0.000	0.000	0.000	0.000
10	A	18	ILE	0	-0.034	-0.031	14.785	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	19	SER	0	0.052	0.050	17.193	0.017	0.017	0.000	0.000	0.000	0.000
12	A	20	CYS	0	-0.039	-0.009	19.373	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	21	LYS	1	0.893	0.945	19.069	0.100	0.100	0.000	0.000	0.000	0.000
14	A	22	ALA	0	-0.101	-0.057	21.866	0.009	0.009	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.798	-0.889	24.410	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	24	THR	0	0.006	0.011	21.219	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	25	ASN	0	-0.064	-0.021	22.200	0.008	0.008	0.000	0.000	0.000	0.000
18	A	26	LEU	0	-0.024	-0.007	24.331	0.003	0.003	0.000	0.000	0.000	0.000
19	A	27	PHE	0	0.026	0.001	18.646	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	28	PHE	0	-0.025	-0.021	20.265	0.001	0.001	0.000	0.000	0.000	0.000
21	A	29	TYR	0	0.035	0.015	21.835	0.003	0.003	0.000	0.000	0.000	0.000
22	A	30	GLN	0	0.015	0.025	23.850	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	31	VAL	0	0.043	0.019	25.768	0.007	0.007	0.000	0.000	0.000	0.000
24	A	32	ALA	0	-0.021	-0.008	29.147	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	33	GLY	0	0.026	0.020	29.277	0.001	0.001	0.000	0.000	0.000	0.000
26	A	34	ASN	0	-0.021	0.025	29.940	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	35	VAL	0	0.015	-0.006	24.176	0.000	0.000	0.000	0.000	0.000	0.000
28	A	36	SER	0	-0.032	-0.018	26.664	0.000	0.000	0.000	0.000	0.000	0.000
29	A	37	LEU	0	-0.019	-0.002	24.509	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	38	PHE	0	-0.013	-0.004	25.714	0.006	0.006	0.000	0.000	0.000	0.000
31	A	39	GLN	0	0.039	0.016	25.487	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	40	GLN	0	0.052	0.031	21.093	0.004	0.004	0.000	0.000	0.000	0.000
33	A	41	THR	0	-0.043	-0.024	23.615	0.004	0.004	0.000	0.000	0.000	0.000
34	A	42	ARG	1	0.846	0.934	20.925	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	43	ASN	0	0.043	0.024	21.977	0.002	0.002	0.000	0.000	0.000	0.000
36	A	44	TYR	0	0.034	-0.002	20.661	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	45	LEU	0	0.019	0.026	21.623	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	46	GLU	-1	-0.777	-0.891	20.722	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.880	0.961	17.043	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	48	TRP	0	-0.006	-0.013	15.971	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	49	ARG	1	0.918	0.968	13.233	0.043	0.043	0.000	0.000	0.000	0.000
42	A	50	LEU	0	-0.009	0.008	10.131	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	51	ILE	0	0.019	0.009	12.296	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	52	TYR	0	-0.055	-0.039	11.308	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	53	ASP	-1	-0.771	-0.864	13.384	-0.194	-0.194	0.000	0.000	0.000	0.000
46	A	54	SER	0	0.027	-0.013	13.540	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	55	ASN	0	0.001	0.005	15.194	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	56	LYS	1	0.796	0.904	18.869	0.175	0.175	0.000	0.000	0.000	0.000
49	A	57	ALA	0	-0.001	0.024	15.444	0.006	0.006	0.000	0.000	0.000	0.000
50	A	58	ALA	0	-0.034	-0.016	16.334	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	59	TYR	0	0.013	0.006	10.163	-0.098	-0.098	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.820	0.905	15.918	0.187	0.187	0.000	0.000	0.000	0.000
53	A	61	ILE	0	0.000	-0.008	16.190	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	62	LYS	1	0.927	0.961	17.222	0.089	0.089	0.000	0.000	0.000	0.000
55	A	63	SER	0	0.033	0.023	18.374	0.005	0.005	0.000	0.000	0.000	0.000
56	A	64	MET	0	-0.082	-0.043	17.815	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.816	-0.923	20.766	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	66	ILE	0	0.002	0.005	23.742	0.000	0.000	0.000	0.000	0.000	0.000
59	A	67	HIS	0	-0.041	-0.003	26.763	0.002	0.002	0.000	0.000	0.000	0.000
60	A	68	ASN	0	0.037	-0.016	28.817	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	69	THR	0	-0.044	0.000	27.664	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	70	ASN	0	-0.002	0.012	22.777	0.007	0.007	0.000	0.000	0.000	0.000
63	A	71	LEU	0	-0.010	-0.005	24.370	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	72	VAL	0	-0.005	-0.006	20.699	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	73	LEU	0	0.031	0.030	20.787	0.011	0.011	0.000	0.000	0.000	0.000
66	A	74	THR	0	-0.031	-0.031	23.046	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	75	TRP	0	0.021	-0.009	25.951	0.002	0.002	0.000	0.000	0.000	0.000
68	A	76	ASN	0	-0.036	-0.006	27.956	0.002	0.002	0.000	0.000	0.000	0.000
69	A	77	ALA	0	-0.008	0.036	31.365	0.005	0.005	0.000	0.000	0.000	0.000
70	A	78	PRO	0	-0.020	-0.028	33.083	0.002	0.002	0.000	0.000	0.000	0.000
71	A	79	THR	0	-0.022	-0.017	33.816	0.001	0.001	0.000	0.000	0.000	0.000
72	A	80	HIS	0	0.009	-0.016	31.995	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	81	ASN	0	0.021	0.002	31.065	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	82	ILE	0	-0.013	-0.004	25.258	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	83	SER	0	0.000	0.005	27.771	0.007	0.007	0.000	0.000	0.000	0.000
76	A	84	THR	0	-0.006	-0.030	24.166	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	85	GLN	0	0.020	0.023	26.515	0.009	0.009	0.000	0.000	0.000	0.000
78	A	86	GLN	0	0.076	0.057	26.411	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	87	ASP	-1	-0.825	-0.878	22.069	-0.125	-0.125	0.000	0.000	0.000	0.000
80	A	88	SER	0	0.017	0.010	25.397	0.009	0.009	0.000	0.000	0.000	0.000
81	A	89	ASN	0	0.015	0.022	21.770	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	90	ALA	0	0.038	0.035	24.351	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	91	ASP	-1	-0.793	-0.924	24.761	-0.143	-0.143	0.000	0.000	0.000	0.000
84	A	92	ASN	0	-0.073	-0.029	24.799	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	93	GLN	0	0.020	0.006	23.351	0.001	0.001	0.000	0.000	0.000	0.000
86	A	94	TYR	0	-0.006	-0.003	17.951	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	95	TRP	0	0.003	0.002	18.182	0.020	0.020	0.000	0.000	0.000	0.000
88	A	96	LEU	0	0.017	0.004	17.214	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	97	LEU	0	-0.007	-0.004	12.331	0.028	0.028	0.000	0.000	0.000	0.000
90	A	98	LEU	0	-0.002	0.003	14.008	-0.069	-0.069	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.952	0.981	9.731	0.431	0.431	0.000	0.000	0.000	0.000
92	A	100	ASP	-1	-0.796	-0.876	14.212	-0.164	-0.164	0.000	0.000	0.000	0.000
93	A	101	ILE	0	-0.003	-0.014	12.374	0.013	0.013	0.000	0.000	0.000	0.000
94	A	102	GLY	0	0.070	0.040	15.367	0.025	0.025	0.000	0.000	0.000	0.000
95	A	103	ASN	0	0.015	0.027	17.287	0.022	0.022	0.000	0.000	0.000	0.000
96	A	104	ASN	0	-0.046	-0.030	13.885	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	105	SER	0	-0.017	-0.011	15.357	0.003	0.003	0.000	0.000	0.000	0.000
98	A	106	PHE	0	0.017	0.000	10.057	-0.052	-0.052	0.000	0.000	0.000	0.000
99	A	107	ILE	0	0.026	0.023	16.255	0.036	0.036	0.000	0.000	0.000	0.000
100	A	108	ILE	0	-0.006	-0.010	17.191	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	109	ALA	0	0.032	0.022	19.426	0.027	0.027	0.000	0.000	0.000	0.000
102	A	110	SER	0	0.009	0.018	21.239	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	111	TYR	0	-0.009	-0.022	21.187	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	112	LYS	1	0.929	0.979	23.180	0.108	0.108	0.000	0.000	0.000	0.000
105	A	113	ASN	0	0.000	-0.017	26.591	0.005	0.005	0.000	0.000	0.000	0.000
106	A	114	PRO	0	0.050	0.032	23.876	0.002	0.002	0.000	0.000	0.000	0.000
107	A	115	ASN	0	-0.058	-0.024	25.462	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.066	-0.018	27.447	0.007	0.007	0.000	0.000	0.000	0.000
109	A	117	VAL	0	0.016	-0.005	23.225	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	118	LEU	0	-0.001	0.010	20.998	0.015	0.015	0.000	0.000	0.000	0.000
111	A	119	TYR	0	0.016	0.011	24.346	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	120	ALA	0	0.025	0.011	25.056	0.004	0.004	0.000	0.000	0.000	0.000
113	A	121	ASP	-1	-0.846	-0.927	26.971	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	122	THR	0	0.026	-0.011	27.970	0.002	0.002	0.000	0.000	0.000	0.000
115	A	123	VAL	0	0.006	0.025	30.580	0.005	0.005	0.000	0.000	0.000	0.000
116	A	124	ALA	0	-0.007	0.003	33.577	0.003	0.003	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.833	0.926	30.115	0.033	0.033	0.000	0.000	0.000	0.000
118	A	126	ASN	0	0.033	0.011	28.960	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.031	0.022	23.756	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	128	LYS	1	0.897	0.963	27.703	0.062	0.062	0.000	0.000	0.000	0.000
121	A	129	LEU	0	0.000	0.010	25.826	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	130	SER	0	-0.017	-0.020	28.119	0.012	0.012	0.000	0.000	0.000	0.000
123	A	131	THR	0	0.025	0.033	28.306	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	132	LEU	0	0.033	0.025	24.164	0.002	0.002	0.000	0.000	0.000	0.000
125	A	133	ASN	0	0.017	0.028	27.563	0.005	0.005	0.000	0.000	0.000	0.000
126	A	134	ASN	0	0.042	0.017	27.103	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	135	SER	0	-0.007	0.002	27.696	0.004	0.004	0.000	0.000	0.000	0.000
128	A	136	ASN	0	0.097	0.032	24.453	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	137	TYR	0	0.030	0.043	24.329	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	138	ILE	0	-0.021	0.016	23.843	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	139	LYS	1	0.781	0.908	20.363	0.105	0.105	0.000	0.000	0.000	0.000
132	A	140	PHE	0	-0.026	-0.024	18.017	0.020	0.020	0.000	0.000	0.000	0.000
133	A	141	ILE	0	0.051	0.031	14.854	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	142	ILE	0	-0.041	-0.019	11.340	0.016	0.016	0.000	0.000	0.000	0.000
135	A	143	GLU	-1	-0.779	-0.864	10.584	-0.080	-0.080	0.000	0.000	0.000	0.000
136	A	144	ASP	-1	-0.887	-0.953	8.447	0.252	0.252	0.000	0.000	0.000	0.000
137	A	145	TYR	0	0.007	-0.017	10.380	0.013	0.013	0.000	0.000	0.000	0.000
138	A	146	ILE	0	0.014	0.023	12.514	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	147	ILE	0	0.009	0.013	9.207	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	148	SER	0	0.009	0.010	13.599	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	149	ASP	-1	-0.742	-0.842	16.123	0.038	0.038	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.016	0.005	16.171	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	151	ASN	0	-0.018	0.005	16.802	0.015	0.015	0.000	0.000	0.000	0.000
144	A	152	ASN	0	0.034	0.042	18.668	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	153	PHE	0	0.011	0.051	21.723	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	154	THR	0	-0.042	-0.024	23.436	0.006	0.006	0.000	0.000	0.000	0.000
147	A	155	CYS	0	-0.041	0.009	24.567	0.000	0.000	0.000	0.000	0.000	0.000
148	A	156	LYS	1	0.900	0.963	26.705	-0.055	-0.055	0.000	0.000	0.000	0.000
149	A	157	ILE	0	0.007	-0.003	23.561	0.004	0.004	0.000	0.000	0.000	0.000
150	A	158	SER	0	-0.010	-0.003	26.774	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	159	PRO	0	-0.014	0.030	27.042	0.008	0.008	0.000	0.000	0.000	0.000
152	A	160	ILE	0	0.063	0.028	25.670	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.008	0.016	28.550	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	162	ASP	-1	-0.830	-0.920	31.444	0.052	0.052	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.039	0.036	28.986	0.001	0.001	0.000	0.000	0.000	0.000
156	A	164	ASN	0	-0.010	0.002	32.485	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	165	LYS	1	0.784	0.902	33.921	-0.056	-0.056	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.024	-0.002	30.846	0.004	0.004	0.000	0.000	0.000	0.000
159	A	167	VAL	0	0.026	0.015	26.911	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	168	GLN	0	0.004	0.020	29.959	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	169	GLN	0	0.003	-0.007	31.882	0.006	0.006	0.000	0.000	0.000	0.000
162	A	170	VAL	0	-0.034	-0.002	33.173	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	171	ASP	-1	-0.719	-0.854	36.756	0.039	0.039	0.000	0.000	0.000	0.000
164	A	172	VAL	0	0.029	0.024	36.995	0.002	0.002	0.000	0.000	0.000	0.000
165	A	173	THR	0	-0.038	-0.018	37.124	0.001	0.001	0.000	0.000	0.000	0.000
166	A	174	ASN	0	0.005	0.022	37.572	0.004	0.004	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.005	-0.019	32.767	0.001	0.001	0.000	0.000	0.000	0.000
168	A	176	ASN	0	0.011	0.009	32.387	0.010	0.010	0.000	0.000	0.000	0.000
169	A	177	VAL	0	0.011	0.013	28.519	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	178	ASN	0	0.000	0.010	31.847	0.003	0.003	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.021	0.027	31.456	0.001	0.001	0.000	0.000	0.000	0.000
172	A	180	TYR	0	-0.016	-0.010	33.806	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	181	THR	0	0.000	-0.008	35.455	0.003	0.003	0.000	0.000	0.000	0.000
174	A	182	TRP	0	0.024	0.029	33.172	0.000	0.000	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.730	-0.883	36.532	0.041	0.041	0.000	0.000	0.000	0.000
176	A	184	TYR	0	-0.011	0.012	36.753	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.039	0.048	37.286	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	186	ARG	1	0.936	0.947	34.482	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	187	ASN	0	-0.011	0.012	33.049	0.000	0.000	0.000	0.000	0.000	0.000
180	A	188	GLN	0	0.041	0.027	32.343	0.005	0.005	0.000	0.000	0.000	0.000
181	A	189	LYS	1	0.937	0.997	29.852	-0.038	-0.038	0.000	0.000	0.000	0.000
182	A	190	TRP	0	-0.031	-0.025	25.354	0.000	0.000	0.000	0.000	0.000	0.000
183	A	191	THR	0	-0.010	-0.010	24.173	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	192	ILE	0	0.000	0.015	18.603	0.005	0.005	0.000	0.000	0.000	0.000
185	A	193	ARG	1	0.902	0.961	19.749	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	194	TYR	0	-0.003	-0.020	9.285	0.057	0.057	0.000	0.000	0.000	0.000
187	A	195	ASN	0	-0.001	-0.002	15.241	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	196	GLU	-1	-0.752	-0.872	12.615	0.036	0.036	0.000	0.000	0.000	0.000
189	A	197	GLU	-1	-0.977	-0.986	11.904	0.011	0.011	0.000	0.000	0.000	0.000
190	A	198	LYS	1	0.822	0.905	12.833	-0.134	-0.134	0.000	0.000	0.000	0.000
191	A	199	ALA	0	-0.029	0.031	8.424	0.076	0.076	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.014	0.014	10.381	0.114	0.114	0.000	0.000	0.000	0.000
193	A	201	TYR	0	-0.009	-0.026	12.575	-0.075	-0.075	0.000	0.000	0.000	0.000
194	A	202	GLN	0	-0.034	-0.012	16.200	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	203	PHE	0	0.032	0.021	19.335	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	204	PHE	0	0.009	-0.003	22.342	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	205	ASN	0	0.008	-0.005	25.898	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	206	THR	0	-0.043	-0.030	29.154	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	207	ILE	0	-0.035	0.003	31.360	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	208	LEU	0	-0.026	-0.009	32.134	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	209	SER	0	-0.022	0.003	31.945	0.001	0.001	0.000	0.000	0.000	0.000
202	A	210	ASN	0	0.034	-0.018	27.850	0.002	0.002	0.000	0.000	0.000	0.000
203	A	211	GLY	0	-0.005	0.013	28.724	0.003	0.003	0.000	0.000	0.000	0.000
204	A	212	VAL	0	0.040	0.009	23.721	0.000	0.000	0.000	0.000	0.000	0.000
205	A	213	LEU	0	0.014	0.024	22.709	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	214	THR	0	0.002	0.009	23.369	0.009	0.009	0.000	0.000	0.000	0.000
207	A	215	TRP	0	0.042	0.015	21.116	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	216	ILE	0	-0.054	-0.028	24.889	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	217	PHE	0	0.051	0.016	24.439	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	218	SER	0	-0.073	-0.032	27.219	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	219	ASN	0	-0.027	-0.012	30.360	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	220	GLY	0	0.069	0.054	30.199	0.000	0.000	0.000	0.000	0.000	0.000
213	A	221	ASN	0	0.021	0.028	27.430	0.015	0.015	0.000	0.000	0.000	0.000
214	A	222	THR	0	0.017	-0.005	28.124	0.002	0.002	0.000	0.000	0.000	0.000
215	A	223	VAL	0	-0.006	0.008	25.583	0.007	0.007	0.000	0.000	0.000	0.000
216	A	224	ARG	1	0.870	0.952	28.154	-0.080	-0.080	0.000	0.000	0.000	0.000
217	A	225	VAL	0	0.010	0.014	27.992	0.007	0.007	0.000	0.000	0.000	0.000
218	A	226	SER	0	-0.051	-0.028	27.133	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	227	SER	0	0.003	-0.009	28.047	0.001	0.001	0.000	0.000	0.000	0.000
220	A	228	SER	0	0.086	0.094	24.597	0.008	0.008	0.000	0.000	0.000	0.000
221	A	229	ASN	0	-0.032	0.018	26.574	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	230	ASP	-1	-0.784	-0.877	24.011	0.061	0.061	0.000	0.000	0.000	0.000
223	A	231	GLN	0	0.059	0.059	19.413	0.008	0.008	0.000	0.000	0.000	0.000
224	A	232	ASN	0	-0.053	-0.041	19.491	0.015	0.015	0.000	0.000	0.000	0.000
225	A	233	ASN	0	0.023	0.040	20.885	0.020	0.020	0.000	0.000	0.000	0.000
226	A	234	ASP	-1	-0.767	-0.885	16.791	0.198	0.198	0.000	0.000	0.000	0.000
227	A	235	ALA	0	-0.036	-0.011	18.745	0.014	0.014	0.000	0.000	0.000	0.000
228	A	236	GLN	0	-0.050	-0.019	21.268	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	237	TYR	0	-0.030	-0.029	16.123	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	238	TRP	0	-0.013	-0.017	16.400	0.014	0.014	0.000	0.000	0.000	0.000
231	A	239	LEU	0	-0.003	0.008	10.044	0.003	0.003	0.000	0.000	0.000	0.000
232	A	240	ILE	0	0.011	0.016	13.134	-0.033	-0.033	0.000	0.000	0.000	0.000
233	A	241	ASN	0	0.025	0.013	11.525	-0.037	-0.037	0.000	0.000	0.000	0.000
234	A	242	PRO	0	0.054	0.034	12.612	-0.033	-0.033	0.000	0.000	0.000	0.000
235	A	243	VAL	0	-0.018	-0.017	15.555	0.026	0.026	0.000	0.000	0.000	0.000
236	A	244	SER	0	0.039	0.057	17.119	-0.025	-0.025	0.000	0.000	0.000	0.000
237	A	245	ASP	-1	-0.776	-0.865	18.485	0.099	0.099	0.000	0.000	0.000	0.000
238	A	246	THR	0	-0.063	-0.033	20.557	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	247	ASP	-1	-0.935	-0.978	21.703	0.065	0.065	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.845	-0.905	21.486	0.074	0.074	0.000	0.000	0.000	0.000
241	A	249	THR	0	0.038	0.038	21.529	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	250	TYR	0	-0.008	0.012	16.434	0.010	0.010	0.000	0.000	0.000	0.000
243	A	251	THR	0	-0.007	0.009	16.264	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	252	ILE	0	-0.024	-0.014	16.892	0.019	0.019	0.000	0.000	0.000	0.000
245	A	253	THR	0	0.026	0.025	14.552	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	254	ASN	0	-0.014	-0.020	16.247	0.007	0.007	0.000	0.000	0.000	0.000
247	A	255	LEU	0	0.012	-0.002	12.347	0.025	0.025	0.000	0.000	0.000	0.000
248	A	256	ARG	1	0.832	0.933	15.352	-0.137	-0.137	0.000	0.000	0.000	0.000
249	A	257	ASP	-1	-0.835	-0.915	17.190	0.247	0.247	0.000	0.000	0.000	0.000
250	A	258	THR	0	0.022	0.021	12.269	-0.036	-0.036	0.000	0.000	0.000	0.000
251	A	259	THR	0	-0.060	-0.040	15.474	0.001	0.001	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.820	0.913	18.066	-0.205	-0.205	0.000	0.000	0.000	0.000
253	A	261	ALA	0	0.025	0.000	19.040	0.022	0.022	0.000	0.000	0.000	0.000
254	A	262	LEU	0	-0.019	-0.003	20.553	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	263	ASP	-1	-0.724	-0.865	22.891	0.132	0.132	0.000	0.000	0.000	0.000
256	A	264	LEU	0	-0.005	0.004	25.898	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.004	0.006	29.267	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	266	GLY	0	0.006	-0.004	31.760	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	267	GLY	0	-0.010	-0.009	31.502	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	268	GLN	0	-0.029	-0.014	32.416	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	269	THR	0	0.064	0.012	33.753	0.002	0.002	0.000	0.000	0.000	0.000
262	A	270	ALA	0	-0.004	0.020	35.955	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	271	ASN	0	0.072	0.023	37.521	0.006	0.006	0.000	0.000	0.000	0.000
264	A	272	GLY	0	0.002	0.015	37.525	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	273	THR	0	-0.009	0.011	33.547	0.000	0.000	0.000	0.000	0.000	0.000
266	A	274	ALA	0	0.014	0.007	32.809	0.001	0.001	0.000	0.000	0.000	0.000
267	A	275	ILE	0	-0.005	0.003	27.042	0.003	0.003	0.000	0.000	0.000	0.000
268	A	276	GLN	0	-0.028	0.001	27.892	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	277	VAL	0	0.002	0.005	22.608	0.008	0.008	0.000	0.000	0.000	0.000
270	A	278	PHE	0	-0.019	-0.024	23.725	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	279	ASN	0	0.011	0.011	22.678	0.016	0.016	0.000	0.000	0.000	0.000
272	A	280	TYR	0	0.014	0.020	15.312	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	281	HIS	0	-0.003	-0.003	20.126	0.020	0.020	0.000	0.000	0.000	0.000
274	A	282	GLY	0	0.009	0.026	20.813	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	283	ASP	-1	-0.840	-0.909	21.371	0.124	0.124	0.000	0.000	0.000	0.000
276	A	284	ASP	-1	-0.776	-0.908	24.459	0.117	0.117	0.000	0.000	0.000	0.000
277	A	285	ASN	0	-0.106	-0.051	26.663	0.003	0.003	0.000	0.000	0.000	0.000
278	A	286	GLN	0	-0.045	-0.033	22.098	0.015	0.015	0.000	0.000	0.000	0.000
279	A	287	LYS	1	0.886	0.963	21.380	-0.134	-0.134	0.000	0.000	0.000	0.000
280	A	288	TRP	0	-0.035	-0.026	21.637	-0.025	-0.025	0.000	0.000	0.000	0.000
281	A	289	ASN	0	0.017	-0.012	22.705	0.007	0.007	0.000	0.000	0.000	0.000
282	A	290	ILE	0	-0.045	-0.022	19.834	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	291	ARG	1	0.859	0.924	23.811	-0.068	-0.068	0.000	0.000	0.000	0.000
284	A	292	ASN	0	0.024	-0.025	26.253	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	293	PRO	-1	-0.815	-0.872	28.769	0.043	0.043	0.000	0.000	0.000	0.000
286	A	295	HOH	0	0.008	-0.006	23.290	0.005	0.005	0.000	0.000	0.000	0.000
287	A	296	HOH	0	-0.023	-0.026	21.888	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	297	HOH	0	-0.012	-0.017	29.323	0.002	0.002	0.000	0.000	0.000	0.000
289	A	298	HOH	0	-0.046	-0.025	20.017	0.004	0.004	0.000	0.000	0.000	0.000
290	A	300	HOH	0	-0.056	-0.047	31.580	0.003	0.003	0.000	0.000	0.000	0.000
291	A	301	HOH	0	-0.019	-0.025	20.792	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	302	HOH	0	-0.004	-0.014	19.014	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	303	HOH	0	-0.023	-0.023	24.951	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	304	HOH	0	-0.038	-0.035	28.982	0.003	0.003	0.000	0.000	0.000	0.000
295	A	305	HOH	0	-0.001	-0.015	27.905	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	306	HOH	0	-0.008	-0.021	21.296	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	307	HOH	0	-0.020	-0.027	23.552	0.006	0.006	0.000	0.000	0.000	0.000
298	A	308	HOH	0	0.007	0.000	26.128	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	309	HOH	0	-0.007	-0.014	22.086	0.007	0.007	0.000	0.000	0.000	0.000
300	A	310	HOH	0	-0.045	-0.042	37.797	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	311	HOH	0	-0.020	-0.021	20.768	0.008	0.008	0.000	0.000	0.000	0.000
302	A	313	HOH	0	-0.041	-0.037	21.382	0.000	0.000	0.000	0.000	0.000	0.000
303	A	314	HOH	0	-0.005	-0.005	15.551	0.005	0.005	0.000	0.000	0.000	0.000
304	A	315	HOH	0	-0.010	-0.013	20.241	0.004	0.004	0.000	0.000	0.000	0.000
305	A	316	HOH	0	-0.039	-0.025	24.509	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	317	HOH	0	0.074	0.070	25.985	0.004	0.004	0.000	0.000	0.000	0.000
307	A	318	HOH	0	-0.008	0.006	27.971	0.001	0.001	0.000	0.000	0.000	0.000
308	A	319	HOH	0	-0.026	-0.027	40.555	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	320	HOH	0	0.033	0.033	34.106	0.000	0.000	0.000	0.000	0.000	0.000
310	A	324	HOH	0	0.003	-0.006	18.976	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	325	HOH	0	0.042	0.022	31.843	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	327	HOH	0	0.001	-0.021	31.753	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	328	HOH	0	0.014	0.008	25.103	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	329	HOH	0	-0.029	-0.027	30.377	0.002	0.002	0.000	0.000	0.000	0.000
315	A	330	HOH	0	0.005	0.003	20.551	0.001	0.001	0.000	0.000	0.000	0.000
316	A	331	HOH	0	0.008	0.006	26.900	0.001	0.001	0.000	0.000	0.000	0.000
317	A	333	HOH	0	-0.017	-0.015	33.781	0.000	0.000	0.000	0.000	0.000	0.000
318	A	334	HOH	0	-0.024	-0.020	18.606	0.000	0.000	0.000	0.000	0.000	0.000
319	A	335	HOH	0	0.003	-0.009	28.675	0.000	0.000	0.000	0.000	0.000	0.000
320	A	336	HOH	0	-0.008	0.003	20.728	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	337	HOH	0	0.037	0.024	7.393	-0.056	-0.056	0.000	0.000	0.000	0.000
322	A	338	HOH	0	-0.042	-0.029	32.339	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	339	HOH	0	0.029	0.019	27.850	0.002	0.002	0.000	0.000	0.000	0.000
324	A	340	HOH	0	-0.014	-0.017	24.557	0.002	0.002	0.000	0.000	0.000	0.000
325	A	341	HOH	0	-0.005	-0.011	30.298	0.000	0.000	0.000	0.000	0.000	0.000
326	A	342	HOH	0	-0.004	0.001	38.539	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	343	HOH	0	-0.024	-0.023	37.662	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	344	HOH	0	-0.014	-0.014	38.890	0.001	0.001	0.000	0.000	0.000	0.000
329	A	345	HOH	0	0.025	0.018	35.959	0.001	0.001	0.000	0.000	0.000	0.000
330	A	346	HOH	0	-0.005	-0.013	30.558	0.001	0.001	0.000	0.000	0.000	0.000
331	A	347	HOH	0	-0.069	-0.059	25.825	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	348	HOH	0	0.050	0.029	23.720	0.006	0.006	0.000	0.000	0.000	0.000
333	A	349	HOH	0	-0.027	-0.014	24.503	0.001	0.001	0.000	0.000	0.000	0.000
334	A	350	HOH	0	-0.035	-0.031	18.718	0.001	0.001	0.000	0.000	0.000	0.000
335	A	351	HOH	0	-0.035	-0.021	39.282	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	352	HOH	0	0.031	0.016	32.903	0.000	0.000	0.000	0.000	0.000	0.000
337	A	353	HOH	0	-0.092	-0.064	21.626	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	354	HOH	0	-0.033	-0.035	30.302	0.000	0.000	0.000	0.000	0.000	0.000
339	A	355	HOH	0	0.023	0.013	30.102	0.001	0.001	0.000	0.000	0.000	0.000
340	A	356	HOH	0	-0.008	-0.012	23.605	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	357	HOH	0	0.010	0.012	20.168	0.011	0.011	0.000	0.000	0.000	0.000
342	A	359	HOH	0	-0.011	-0.008	18.919	0.009	0.009	0.000	0.000	0.000	0.000
343	A	360	HOH	0	0.034	0.022	29.026	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	362	HOH	0	-0.054	-0.042	28.931	0.001	0.001	0.000	0.000	0.000	0.000
345	A	369	HOH	0	0.005	-0.009	32.473	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	370	HOH	0	0.007	-0.002	16.133	0.008	0.008	0.000	0.000	0.000	0.000
347	A	372	HOH	0	0.024	0.015	27.706	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	373	HOH	0	-0.033	-0.027	41.535	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	374	HOH	0	0.000	0.003	28.829	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	375	HOH	0	-0.020	-0.027	31.672	0.001	0.001	0.000	0.000	0.000	0.000
351	A	376	HOH	0	0.019	0.014	37.103	0.001	0.001	0.000	0.000	0.000	0.000
352	A	377	HOH	0	-0.032	-0.029	27.816	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	378	HOH	0	-0.025	-0.025	26.199	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	380	HOH	0	-0.015	-0.023	23.676	0.002	0.002	0.000	0.000	0.000	0.000
355	A	381	HOH	0	-0.014	-0.018	29.453	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	382	HOH	0	-0.004	-0.012	36.940	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	383	HOH	0	0.067	0.034	24.472	0.006	0.006	0.000	0.000	0.000	0.000
358	A	384	HOH	0	0.027	0.008	24.574	0.004	0.004	0.000	0.000	0.000	0.000
359	A	387	HOH	0	-0.003	0.004	36.720	0.001	0.001	0.000	0.000	0.000	0.000
360	A	388	HOH	0	-0.035	-0.026	30.964	0.001	0.001	0.000	0.000	0.000	0.000
361	A	389	HOH	0	-0.044	-0.045	19.133	0.003	0.003	0.000	0.000	0.000	0.000
362	A	392	HOH	0	-0.007	0.006	14.496	-0.035	-0.035	0.000	0.000	0.000	0.000
363	A	393	HOH	0	-0.022	-0.016	37.929	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	394	HOH	0	-0.036	-0.021	41.371	0.000	0.000	0.000	0.000	0.000	0.000
365	A	395	HOH	0	-0.028	-0.032	22.164	0.004	0.004	0.000	0.000	0.000	0.000
366	A	396	HOH	0	-0.018	-0.014	16.716	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	397	HOH	0	0.019	0.018	32.944	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	399	HOH	0	-0.015	-0.012	31.098	0.001	0.001	0.000	0.000	0.000	0.000
369	A	400	HOH	0	0.018	-0.004	30.241	0.000	0.000	0.000	0.000	0.000	0.000
370	A	401	HOH	0	-0.023	-0.017	19.068	0.003	0.003	0.000	0.000	0.000	0.000
371	A	402	HOH	0	-0.046	-0.035	33.784	0.000	0.000	0.000	0.000	0.000	0.000
372	A	403	HOH	0	-0.029	-0.028	35.453	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	404	HOH	0	-0.042	-0.018	25.642	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	406	HOH	0	0.004	-0.003	26.241	0.005	0.005	0.000	0.000	0.000	0.000
375	A	407	HOH	0	-0.034	-0.026	18.928	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	408	HOH	0	-0.030	-0.026	9.128	0.084	0.084	0.000	0.000	0.000	0.000
377	A	409	HOH	0	0.000	0.007	11.307	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	410	HOH	0	-0.021	-0.019	41.451	0.001	0.001	0.000	0.000	0.000	0.000
379	A	411	HOH	0	0.029	0.021	35.015	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	412	HOH	0	-0.022	-0.035	20.162	0.002	0.002	0.000	0.000	0.000	0.000
381	A	413	HOH	0	0.042	0.026	22.306	0.001	0.001	0.000	0.000	0.000	0.000
382	A	414	HOH	0	-0.012	-0.011	21.305	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	415	HOH	0	0.002	0.005	21.145	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	416	HOH	0	0.023	0.016	25.291	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	417	HOH	0	-0.025	-0.026	32.444	0.001	0.001	0.000	0.000	0.000	0.000
386	A	418	HOH	0	-0.017	-0.017	37.506	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	419	HOH	0	-0.079	-0.050	39.881	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	420	HOH	0	-0.027	-0.015	26.368	0.004	0.004	0.000	0.000	0.000	0.000
389	A	421	HOH	0	-0.025	-0.030	32.308	0.001	0.001	0.000	0.000	0.000	0.000
390	A	422	HOH	0	-0.043	-0.023	39.564	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	425	HOH	0	-0.014	-0.010	25.811	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	426	HOH	0	-0.041	-0.030	20.630	0.004	0.004	0.000	0.000	0.000	0.000
393	A	429	HOH	0	0.025	-0.015	19.103	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	431	HOH	0	-0.017	-0.028	13.897	0.025	0.025	0.000	0.000	0.000	0.000
395	A	432	HOH	0	-0.002	0.001	25.563	0.002	0.002	0.000	0.000	0.000	0.000
396	A	435	HOH	0	-0.039	-0.031	35.158	0.000	0.000	0.000	0.000	0.000	0.000
397	A	436	HOH	0	-0.046	-0.034	24.995	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	437	HOH	0	-0.041	-0.036	35.474	0.000	0.000	0.000	0.000	0.000	0.000
399	A	438	HOH	0	-0.014	-0.019	27.091	0.001	0.001	0.000	0.000	0.000	0.000
400	A	439	HOH	0	-0.057	-0.039	20.167	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	442	HOH	0	-0.008	-0.007	38.872	0.000	0.000	0.000	0.000	0.000	0.000
402	A	444	HOH	0	-0.026	-0.042	30.025	0.000	0.000	0.000	0.000	0.000	0.000
403	A	445	HOH	0	0.012	0.025	29.062	0.003	0.003	0.000	0.000	0.000	0.000
404	A	446	HOH	0	-0.014	-0.012	39.052	0.001	0.001	0.000	0.000	0.000	0.000
405	A	447	HOH	0	-0.039	-0.022	23.093	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	449	HOH	0	-0.060	-0.085	24.732	0.002	0.002	0.000	0.000	0.000	0.000
407	A	451	HOH	0	-0.026	-0.050	22.776	0.003	0.003	0.000	0.000	0.000	0.000
408	A	452	HOH	0	0.024	0.012	35.978	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	453	HOH	0	-0.014	-0.042	23.057	0.004	0.004	0.000	0.000	0.000	0.000
410	A	455	HOH	0	0.042	0.031	42.551	0.001	0.001	0.000	0.000	0.000	0.000
411	A	456	HOH	0	-0.018	-0.024	21.856	0.000	0.000	0.000	0.000	0.000	0.000
412	A	457	HOH	0	-0.037	-0.028	41.997	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	458	HOH	0	-0.003	-0.002	23.715	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	459	HOH	0	0.020	0.015	32.583	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	460	HOH	0	0.013	0.014	30.620	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	462	HOH	0	-0.042	-0.044	15.187	-0.008	-0.008	0.000	0.000	0.000	0.000
417	A	463	HOH	0	-0.028	-0.014	12.634	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	464	HOH	0	0.048	0.038	24.865	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	465	HOH	0	-0.054	-0.056	19.506	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	466	HOH	0	-0.030	-0.028	25.504	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	467	HOH	0	-0.045	-0.034	18.560	0.000	0.000	0.000	0.000	0.000	0.000
422	A	469	HOH	0	-0.013	-0.027	31.908	0.001	0.001	0.000	0.000	0.000	0.000
423	A	470	HOH	0	-0.012	-0.004	20.057	0.007	0.007	0.000	0.000	0.000	0.000
424	A	471	HOH	0	-0.012	-0.008	17.496	-0.010	-0.010	0.000	0.000	0.000	0.000
425	A	472	HOH	0	-0.018	-0.021	29.834	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	473	HOH	0	-0.017	-0.009	21.168	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	474	HOH	0	-0.023	-0.013	32.250	0.002	0.002	0.000	0.000	0.000	0.000
428	A	478	HOH	0	-0.052	-0.030	26.172	0.001	0.001	0.000	0.000	0.000	0.000
429	A	480	HOH	0	-0.007	-0.022	22.114	0.000	0.000	0.000	0.000	0.000	0.000
430	A	481	HOH	0	0.059	0.042	41.180	0.000	0.000	0.000	0.000	0.000	0.000
431	A	482	HOH	0	-0.003	0.010	32.035	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	483	HOH	0	0.010	0.002	39.770	0.001	0.001	0.000	0.000	0.000	0.000
433	A	485	HOH	0	-0.031	-0.034	41.390	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	486	HOH	0	-0.025	-0.015	27.758	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	487	HOH	0	0.007	0.007	41.594	0.001	0.001	0.000	0.000	0.000	0.000
436	A	488	HOH	0	0.011	-0.010	7.801	-0.184	-0.184	0.000	0.000	0.000	0.000
437	A	489	HOH	0	-0.073	-0.062	11.741	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	490	HOH	0	-0.039	-0.026	31.889	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	493	HOH	0	-0.006	-0.007	25.291	0.001	0.001	0.000	0.000	0.000	0.000
440	A	494	HOH	0	-0.043	-0.046	11.176	0.002	0.002	0.000	0.000	0.000	0.000
441	A	498	HOH	0	-0.018	-0.018	36.720	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	500	HOH	0	-0.038	-0.033	33.287	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	504	HOH	0	0.005	-0.016	30.348	0.002	0.002	0.000	0.000	0.000	0.000
444	A	505	HOH	0	0.037	0.051	20.296	0.004	0.004	0.000	0.000	0.000	0.000
445	A	507	HOH	0	-0.030	-0.016	30.427	0.002	0.002	0.000	0.000	0.000	0.000
446	A	508	HOH	0	-0.024	-0.018	27.301	0.002	0.002	0.000	0.000	0.000	0.000
447	A	509	HOH	0	0.016	0.029	18.463	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	511	HOH	0	0.018	0.006	9.036	-0.033	-0.033	0.000	0.000	0.000	0.000
449	A	512	HOH	0	-0.048	-0.033	37.320	0.000	0.000	0.000	0.000	0.000	0.000
450	A	513	HOH	0	-0.016	0.000	27.957	0.002	0.002	0.000	0.000	0.000	0.000
451	A	516	HOH	0	0.011	0.006	32.533	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	517	HOH	0	-0.052	-0.031	26.901	0.002	0.002	0.000	0.000	0.000	0.000
453	A	518	HOH	0	0.072	0.055	26.600	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	519	HOH	0	0.021	0.014	29.697	0.000	0.000	0.000	0.000	0.000	0.000
455	A	521	HOH	0	-0.043	-0.026	26.518	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	522	HOH	0	-0.013	-0.006	30.495	0.001	0.001	0.000	0.000	0.000	0.000
457	A	523	HOH	0	-0.025	-0.013	38.628	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	524	HOH	0	-0.048	-0.044	19.190	0.004	0.004	0.000	0.000	0.000	0.000
459	A	525	HOH	0	-0.049	-0.025	19.663	0.001	0.001	0.000	0.000	0.000	0.000
460	A	526	HOH	0	-0.039	-0.037	32.353	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	527	HOH	0	-0.018	-0.018	35.120	0.000	0.000	0.000	0.000	0.000	0.000
462	A	528	HOH	0	0.035	0.036	8.609	0.046	0.046	0.000	0.000	0.000	0.000
463	B	359	HOH	0	-0.027	-0.019	34.887	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ACE)