FMO DATABASE

FMODB ID: PZN2N

Calculation Name: 2J5G-A-Xray27

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J5G

Chain ID: A

ChEMBL ID:

UniProt ID: Q8YNV6

Base Structure: X-ray

Registration Date: 2018-07-26

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	491
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4442231.716112
FMO2-HF: Nuclear repulsion	4325250.579746
FMO2-HF: Total energy	-116981.136366
FMO2-MP2: Total energy	-117320.347304

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:4:ACE)

Summations of interaction energy for fragment #1(A:4: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.
0.665	1.657	-0.013	-0.469	-0.509	-0.001

Interaction energy analysis for fragmet #1(A:4:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.002

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	6	PRO	0	0.034	0.041	3.851	0.643	1.552	-0.013	-0.425	-0.471	-0.001
4	A	7	GLU	-1	-0.872	-0.943	7.043	-0.192	-0.192	0.000	0.000	0.000	0.000
5	A	8	TYR	0	-0.036	-0.045	9.494	0.031	0.031	0.000	0.000	0.000	0.000
6	A	9	PHE	0	0.010	-0.009	7.999	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.026	0.008	9.376	0.122	0.122	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.850	0.944	11.888	0.329	0.329	0.000	0.000	0.000	0.000
9	A	12	TYR	0	-0.015	-0.026	14.836	0.067	0.067	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.788	-0.893	17.189	-0.146	-0.146	0.000	0.000	0.000	0.000
11	A	14	ASN	0	-0.046	-0.016	19.096	0.012	0.012	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.023	-0.007	17.286	0.005	0.005	0.000	0.000	0.000	0.000
13	A	16	HIS	0	0.034	0.038	13.206	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	17	PHE	0	-0.021	-0.017	11.340	0.025	0.025	0.000	0.000	0.000	0.000
15	A	18	HIS	0	-0.013	-0.002	10.472	-0.159	-0.159	0.000	0.000	0.000	0.000
16	A	19	ARG	1	0.770	0.856	6.796	1.372	1.372	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.744	-0.850	8.844	-0.512	-0.512	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.938	-0.982	9.482	-0.250	-0.250	0.000	0.000	0.000	0.000
19	A	22	ASN	0	-0.051	-0.029	10.447	0.084	0.084	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.021	0.011	11.686	0.044	0.044	0.000	0.000	0.000	0.000
21	A	24	ILE	0	-0.031	0.006	12.657	0.024	0.024	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.002	-0.002	11.528	-0.077	-0.077	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.735	-0.853	13.994	-0.206	-0.206	0.000	0.000	0.000	0.000
24	A	27	VAL	0	-0.005	-0.016	14.888	-0.060	-0.060	0.000	0.000	0.000	0.000
25	A	28	ARG	1	0.840	0.895	17.056	0.284	0.284	0.000	0.000	0.000	0.000
26	A	29	MET	0	-0.009	-0.008	19.145	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	30	HIS	0	-0.039	0.001	18.080	0.033	0.033	0.000	0.000	0.000	0.000
28	A	31	THR	0	0.055	0.024	22.748	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	32	ASN	0	-0.034	-0.024	22.246	0.002	0.002	0.000	0.000	0.000	0.000
30	A	33	GLY	0	-0.055	-0.034	21.650	0.010	0.010	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.028	-0.006	22.522	0.005	0.005	0.000	0.000	0.000	0.000
32	A	35	SER	0	-0.053	-0.046	25.110	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.028	-0.003	24.160	0.005	0.005	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.013	0.021	26.892	0.008	0.008	0.000	0.000	0.000	0.000
35	A	38	PHE	0	0.025	0.006	27.701	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	39	THR	0	0.047	0.005	27.378	0.008	0.008	0.000	0.000	0.000	0.000
37	A	40	GLY	0	0.035	0.016	29.533	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.820	0.907	22.525	0.128	0.128	0.000	0.000	0.000	0.000
39	A	42	THR	0	0.049	0.024	24.173	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	43	HIS	0	-0.075	-0.014	25.759	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.873	0.931	25.925	0.096	0.096	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.721	-0.823	21.514	-0.164	-0.164	0.000	0.000	0.000	0.000
43	A	46	PHE	0	0.030	0.002	21.886	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	47	PRO	0	-0.007	0.009	22.244	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.758	-0.823	20.287	-0.154	-0.154	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.002	0.008	17.833	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	50	PHE	0	0.009	-0.009	17.831	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	51	TYR	0	0.036	0.061	19.330	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.746	-0.835	14.798	-0.287	-0.287	0.000	0.000	0.000	0.000
50	A	53	ILE	0	0.007	0.009	14.975	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	54	SER	0	-0.043	-0.004	16.023	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.866	0.926	15.520	0.245	0.245	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.736	-0.813	10.539	-0.724	-0.724	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.884	0.909	13.692	0.159	0.159	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.837	-0.879	9.057	-0.501	-0.501	0.000	0.000	0.000	0.000
56	A	59	ASN	0	-0.043	-0.005	11.937	-0.125	-0.125	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.777	0.862	13.976	0.294	0.294	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.013	0.006	16.339	0.046	0.046	0.000	0.000	0.000	0.000
59	A	62	VAL	0	-0.013	0.003	16.624	-0.052	-0.052	0.000	0.000	0.000	0.000
60	A	63	ILE	0	0.002	0.014	17.994	0.038	0.038	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.019	0.014	18.969	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	65	THR	0	-0.033	-0.034	20.416	0.028	0.028	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.064	0.049	22.330	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	67	SER	0	0.023	-0.006	22.497	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.020	0.021	24.467	0.011	0.011	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.873	-0.933	27.386	-0.088	-0.088	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.040	0.018	29.639	0.007	0.007	0.000	0.000	0.000	0.000
68	A	71	TRP	0	-0.050	0.002	26.001	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	72	MET	0	0.005	-0.001	27.281	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	73	ALA	0	-0.015	-0.013	30.297	0.006	0.006	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.750	-0.802	32.017	-0.076	-0.076	0.000	0.000	0.000	0.000
72	A	75	ILE	0	0.020	0.010	32.141	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.762	-0.824	32.545	-0.064	-0.064	0.000	0.000	0.000	0.000
74	A	77	PHE	0	0.056	0.022	34.347	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	78	PRO	0	0.045	0.028	37.120	0.000	0.000	0.000	0.000	0.000	0.000
76	A	79	SER	0	-0.010	0.003	32.170	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.034	0.036	32.808	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.001	0.014	34.710	0.000	0.000	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.759	-0.863	36.987	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.065	0.028	38.367	0.001	0.001	0.000	0.000	0.000	0.000
81	A	84	THR	0	0.000	0.001	40.808	0.002	0.002	0.000	0.000	0.000	0.000
82	A	85	ASN	0	-0.029	-0.013	42.642	0.003	0.003	0.000	0.000	0.000	0.000
83	A	86	PRO	0	0.051	0.032	42.199	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.917	0.942	41.347	0.033	0.033	0.000	0.000	0.000	0.000
85	A	88	GLU	-1	-0.773	-0.817	37.456	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	89	TRP	0	0.026	0.028	37.366	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.866	-0.939	37.638	-0.060	-0.060	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.810	0.889	33.334	0.055	0.055	0.000	0.000	0.000	0.000
89	A	92	THR	0	0.050	0.037	33.207	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	93	TYR	0	0.008	0.015	33.940	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	94	TRP	0	-0.034	-0.023	27.755	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.723	-0.834	29.015	-0.097	-0.097	0.000	0.000	0.000	0.000
93	A	96	GLY	0	0.050	0.037	29.758	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.840	0.918	31.964	0.065	0.065	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.909	0.962	27.340	0.096	0.096	0.000	0.000	0.000	0.000
96	A	99	VAL	0	-0.021	0.010	25.732	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	100	LEU	0	0.017	0.004	26.626	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	101	GLN	0	-0.009	-0.018	27.673	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	102	ASN	0	0.007	-0.019	23.266	0.005	0.005	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.030	0.007	23.254	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.011	-0.027	24.412	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.780	-0.868	24.201	-0.120	-0.120	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.039	-0.005	19.615	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.843	-0.892	20.745	-0.116	-0.116	0.000	0.000	0.000	0.000
105	A	108	VAL	0	-0.039	-0.017	18.196	0.004	0.004	0.000	0.000	0.000	0.000
106	A	109	PRO	0	-0.011	-0.005	21.390	0.003	0.003	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.009	0.001	21.417	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.002	-0.001	21.676	0.019	0.019	0.000	0.000	0.000	0.000
109	A	112	SER	0	-0.009	-0.025	23.182	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.000	0.007	23.772	0.010	0.010	0.000	0.000	0.000	0.000
111	A	114	VAL	0	-0.014	-0.009	25.718	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	115	ASN	0	0.041	0.007	26.515	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.086	0.029	28.608	0.005	0.005	0.000	0.000	0.000	0.000
114	A	117	ALA	0	-0.072	-0.033	31.952	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	ALA	0	0.039	0.022	31.748	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.040	-0.023	33.166	0.005	0.005	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.003	-0.012	32.483	0.006	0.006	0.000	0.000	0.000	0.000
118	A	121	HIS	1	0.846	0.888	30.092	0.094	0.094	0.000	0.000	0.000	0.000
119	A	122	SER	0	0.030	0.016	30.594	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.709	-0.833	31.432	-0.101	-0.101	0.000	0.000	0.000	0.000
121	A	124	TYR	0	-0.031	-0.047	26.236	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	125	ILE	0	0.037	0.031	27.999	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.055	-0.004	29.254	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	127	THR	0	-0.025	-0.017	27.340	0.000	0.000	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.067	-0.016	25.415	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.778	-0.887	26.028	-0.132	-0.132	0.000	0.000	0.000	0.000
127	A	130	ILE	0	-0.034	0.000	26.068	0.009	0.009	0.000	0.000	0.000	0.000
128	A	131	ILE	0	-0.004	0.004	27.452	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	132	LEU	0	0.001	0.017	25.975	0.008	0.008	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.011	0.005	29.238	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	134	SER	0	0.021	-0.009	30.233	0.003	0.003	0.000	0.000	0.000	0.000
132	A	135	GLU	-1	-0.784	-0.833	31.931	-0.064	-0.064	0.000	0.000	0.000	0.000
133	A	136	ASN	0	0.011	0.015	32.669	0.001	0.001	0.000	0.000	0.000	0.000
134	A	137	THR	0	-0.035	0.002	32.665	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.004	0.001	34.858	0.005	0.005	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.003	0.008	32.765	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	140	GLN	0	0.036	0.007	37.180	0.003	0.003	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.739	-0.838	37.575	-0.072	-0.072	0.000	0.000	0.000	0.000
139	A	142	MET	0	-0.016	0.001	37.741	0.004	0.004	0.000	0.000	0.000	0.000
140	A	143	PRO	0	0.015	0.013	36.870	0.004	0.004	0.000	0.000	0.000	0.000
141	A	144	HIS	1	0.764	0.873	37.415	0.072	0.072	0.000	0.000	0.000	0.000
142	A	145	LEU	0	0.050	0.010	41.941	0.003	0.003	0.000	0.000	0.000	0.000
143	A	146	ASN	0	-0.061	-0.011	42.730	0.004	0.004	0.000	0.000	0.000	0.000
144	A	147	ALA	0	0.006	0.014	42.587	0.002	0.002	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.029	0.032	44.641	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.026	-0.005	40.438	0.002	0.002	0.000	0.000	0.000	0.000
147	A	150	VAL	0	0.009	-0.007	43.072	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	151	PRO	0	0.035	0.021	40.693	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	152	GLY	0	-0.027	-0.016	40.287	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.748	-0.879	34.749	-0.081	-0.081	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.079	0.013	34.544	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.030	0.003	36.039	0.001	0.001	0.000	0.000	0.000	0.000
153	A	156	HIS	0	-0.015	-0.008	37.589	0.001	0.001	0.000	0.000	0.000	0.000
154	A	157	ILE	0	-0.039	0.003	37.242	0.003	0.003	0.000	0.000	0.000	0.000
155	A	158	LEU	0	0.036	0.002	33.037	0.002	0.002	0.000	0.000	0.000	0.000
156	A	159	TRP	0	0.052	0.020	35.890	0.001	0.001	0.000	0.000	0.000	0.000
157	A	160	PRO	0	-0.060	-0.029	39.273	0.002	0.002	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.012	0.023	36.515	0.002	0.002	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.008	0.009	37.176	0.002	0.002	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.010	0.003	39.006	0.002	0.002	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.044	0.037	42.432	0.004	0.004	0.000	0.000	0.000	0.000
162	A	165	LEU	0	0.040	-0.004	44.675	0.000	0.000	0.000	0.000	0.000	0.000
163	A	166	TYR	0	-0.042	-0.010	46.644	0.003	0.003	0.000	0.000	0.000	0.000
164	A	167	ARG	1	0.848	0.886	45.239	0.050	0.050	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.056	0.037	43.670	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.914	0.938	44.400	0.042	0.042	0.000	0.000	0.000	0.000
167	A	170	TYR	0	-0.009	0.025	46.853	0.000	0.000	0.000	0.000	0.000	0.000
168	A	171	PHE	0	0.041	0.027	39.188	0.001	0.001	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.021	-0.004	40.512	0.000	0.000	0.000	0.000	0.000	0.000
170	A	173	PHE	0	-0.012	-0.014	44.309	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	THR	0	-0.024	0.001	47.646	0.001	0.001	0.000	0.000	0.000	0.000
172	A	175	GLN	0	0.043	0.058	43.479	0.003	0.003	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.745	-0.821	44.630	-0.051	-0.051	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.911	0.960	41.748	0.053	0.053	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.029	-0.003	39.794	0.003	0.003	0.000	0.000	0.000	0.000
176	A	179	THR	0	0.041	0.006	39.373	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	180	ALA	0	0.043	0.022	35.942	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	181	GLN	0	0.005	-0.001	37.544	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	182	GLN	0	-0.005	0.006	40.350	0.000	0.000	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.055	0.012	37.267	0.001	0.001	0.000	0.000	0.000	0.000
181	A	184	TYR	0	-0.020	0.006	36.595	0.000	0.000	0.000	0.000	0.000	0.000
182	A	185	GLU	-1	-0.931	-0.973	38.628	-0.051	-0.051	0.000	0.000	0.000	0.000
183	A	186	LEU	0	-0.092	-0.030	40.916	0.002	0.002	0.000	0.000	0.000	0.000
184	A	187	ASN	0	-0.024	-0.010	38.582	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	188	VAL	0	-0.004	0.015	34.884	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	189	VAL	0	-0.027	-0.014	33.221	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	190	HIS	0	0.021	0.012	32.068	0.001	0.001	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.723	-0.826	30.730	-0.093	-0.093	0.000	0.000	0.000	0.000
189	A	192	VAL	0	0.019	0.013	32.544	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.034	-0.004	29.257	0.003	0.003	0.000	0.000	0.000	0.000
191	A	194	PRO	0	0.036	0.021	32.363	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	195	GLN	0	0.002	-0.039	30.326	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	196	SER	0	-0.032	-0.022	28.398	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	197	LYS	1	0.861	0.913	27.467	0.078	0.078	0.000	0.000	0.000	0.000
195	A	198	LEU	0	0.027	0.035	26.092	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	199	MET	0	-0.009	0.001	20.689	0.001	0.001	0.000	0.000	0.000	0.000
197	A	200	GLU	-1	-0.808	-0.864	22.305	-0.113	-0.113	0.000	0.000	0.000	0.000
198	A	201	ARG	1	0.800	0.877	23.623	0.097	0.097	0.000	0.000	0.000	0.000
199	A	202	ALA	0	0.025	0.000	22.481	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	203	TRP	0	-0.021	-0.023	13.793	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.830	-0.881	20.732	-0.100	-0.100	0.000	0.000	0.000	0.000
202	A	205	ILE	0	0.013	0.002	23.347	0.004	0.004	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.047	0.022	19.160	0.004	0.004	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.895	0.924	17.444	0.186	0.186	0.000	0.000	0.000	0.000
205	A	208	THR	0	-0.032	-0.008	20.290	0.014	0.014	0.000	0.000	0.000	0.000
206	A	209	LEU	0	0.015	0.017	22.132	0.008	0.008	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.027	0.029	17.603	0.007	0.007	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.905	0.954	19.433	0.103	0.103	0.000	0.000	0.000	0.000
209	A	212	GLN	0	0.023	0.028	21.747	0.021	0.021	0.000	0.000	0.000	0.000
210	A	213	PRO	0	-0.003	-0.002	21.390	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	214	THR	0	0.041	0.003	17.702	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	215	LEU	0	0.024	0.003	20.470	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	216	ASN	0	-0.021	-0.003	23.298	0.005	0.005	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.021	0.002	19.888	0.003	0.003	0.000	0.000	0.000	0.000
215	A	218	ARG	1	0.847	0.904	18.223	0.200	0.200	0.000	0.000	0.000	0.000
216	A	219	TYR	0	-0.039	-0.039	23.317	0.003	0.003	0.000	0.000	0.000	0.000
217	A	220	THR	0	-0.003	0.007	26.823	0.010	0.010	0.000	0.000	0.000	0.000
218	A	221	ARG	1	0.790	0.892	24.149	0.160	0.160	0.000	0.000	0.000	0.000
219	A	222	VAL	0	0.001	0.014	26.114	0.006	0.006	0.000	0.000	0.000	0.000
220	A	223	ALA	0	-0.010	-0.003	28.469	0.006	0.006	0.000	0.000	0.000	0.000
221	A	224	LEU	0	0.011	-0.008	30.036	0.007	0.007	0.000	0.000	0.000	0.000
222	A	225	THR	0	0.024	0.019	28.127	0.002	0.002	0.000	0.000	0.000	0.000
223	A	226	GLN	0	0.055	0.056	31.299	0.002	0.002	0.000	0.000	0.000	0.000
224	A	227	ARG	1	0.816	0.886	33.646	0.063	0.063	0.000	0.000	0.000	0.000
225	A	228	LEU	0	0.061	0.027	31.071	0.003	0.003	0.000	0.000	0.000	0.000
226	A	229	LYS	1	0.831	0.910	27.316	0.118	0.118	0.000	0.000	0.000	0.000
227	A	230	ARG	1	0.816	0.889	33.310	0.059	0.059	0.000	0.000	0.000	0.000
228	A	231	LEU	0	0.025	0.015	36.842	0.002	0.002	0.000	0.000	0.000	0.000
229	A	232	VAL	0	0.035	0.014	32.756	0.003	0.003	0.000	0.000	0.000	0.000
230	A	233	ASN	0	-0.034	-0.013	33.804	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.853	-0.892	36.491	-0.051	-0.051	0.000	0.000	0.000	0.000
232	A	235	GLY	0	0.039	0.023	39.231	0.003	0.003	0.000	0.000	0.000	0.000
233	A	236	ILE	0	-0.039	0.004	34.115	0.001	0.001	0.000	0.000	0.000	0.000
234	A	237	GLY	0	0.010	-0.002	37.537	0.000	0.000	0.000	0.000	0.000	0.000
235	A	238	TYR	0	0.005	0.009	38.828	0.003	0.003	0.000	0.000	0.000	0.000
236	A	239	GLY	0	0.022	0.012	40.785	0.002	0.002	0.000	0.000	0.000	0.000
237	A	240	LEU	0	0.040	0.027	35.042	0.001	0.001	0.000	0.000	0.000	0.000
238	A	241	ALA	0	-0.027	-0.007	39.563	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.023	-0.019	42.444	0.002	0.002	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.790	-0.895	39.189	-0.065	-0.065	0.000	0.000	0.000	0.000
241	A	244	GLY	0	0.055	0.030	42.288	0.001	0.001	0.000	0.000	0.000	0.000
242	A	245	ILE	0	-0.011	-0.003	42.952	0.002	0.002	0.000	0.000	0.000	0.000
243	A	246	THR	0	-0.015	-0.019	45.069	0.001	0.001	0.000	0.000	0.000	0.000
244	A	247	ALA	0	0.068	0.039	42.892	0.001	0.001	0.000	0.000	0.000	0.000
245	A	248	THR	0	-0.041	-0.024	44.979	0.002	0.002	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.810	-0.890	47.293	-0.033	-0.033	0.000	0.000	0.000	0.000
247	A	250	LEU	0	-0.001	0.020	45.208	0.001	0.001	0.000	0.000	0.000	0.000
248	A	251	ARG	1	0.785	0.863	45.901	0.037	0.037	0.000	0.000	0.000	0.000
249	A	252	ASN	0	-0.100	-0.055	51.030	0.002	0.002	0.000	0.000	0.000	0.000
250	A	253	NME	0	-0.023	0.010	52.999	0.001	0.001	0.000	0.000	0.000	0.000
251	A	1253	SO4	-2	-1.736	-1.845	42.355	-0.106	-0.106	0.000	0.000	0.000	0.000
252	A	2001	HOH	0	-0.023	-0.015	7.388	0.153	0.153	0.000	0.000	0.000	0.000
253	A	2002	HOH	0	-0.031	-0.018	11.733	0.032	0.032	0.000	0.000	0.000	0.000
254	A	2003	HOH	0	0.027	0.020	8.646	-0.081	-0.081	0.000	0.000	0.000	0.000
255	A	2013	HOH	0	-0.016	-0.011	13.616	0.015	0.015	0.000	0.000	0.000	0.000
256	A	2014	HOH	0	0.003	-0.002	11.407	0.048	0.048	0.000	0.000	0.000	0.000
257	A	2018	HOH	0	-0.033	-0.031	9.666	0.027	0.027	0.000	0.000	0.000	0.000
258	A	2022	HOH	0	0.049	0.027	19.548	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	2023	HOH	0	-0.044	-0.035	17.682	0.007	0.007	0.000	0.000	0.000	0.000
260	A	2028	HOH	0	0.002	-0.004	21.406	0.003	0.003	0.000	0.000	0.000	0.000
261	A	2029	HOH	0	-0.047	-0.035	25.089	0.002	0.002	0.000	0.000	0.000	0.000
262	A	2030	HOH	0	0.004	-0.003	23.903	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	2041	HOH	0	-0.029	-0.022	14.977	0.020	0.020	0.000	0.000	0.000	0.000
264	A	2042	HOH	0	0.023	0.019	12.371	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	2046	HOH	0	-0.002	0.001	14.902	-0.028	-0.028	0.000	0.000	0.000	0.000
266	A	2050	HOH	0	0.030	0.017	7.530	-0.082	-0.082	0.000	0.000	0.000	0.000
267	A	2051	HOH	0	0.000	0.006	7.705	-0.151	-0.151	0.000	0.000	0.000	0.000
268	A	2052	HOH	0	-0.002	-0.004	4.210	0.622	0.705	0.000	-0.044	-0.038	0.000
269	A	2059	HOH	0	-0.011	-0.012	15.107	0.011	0.011	0.000	0.000	0.000	0.000
270	A	2061	HOH	0	0.041	0.024	11.050	-0.034	-0.034	0.000	0.000	0.000	0.000
271	A	2062	HOH	0	-0.040	-0.027	9.880	-0.029	-0.029	0.000	0.000	0.000	0.000
272	A	2063	HOH	0	-0.002	-0.005	12.314	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	2064	HOH	0	0.011	0.010	15.176	0.004	0.004	0.000	0.000	0.000	0.000
274	A	2071	HOH	0	-0.033	-0.015	17.189	0.002	0.002	0.000	0.000	0.000	0.000
275	A	2072	HOH	0	0.033	0.021	16.223	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	2079	HOH	0	-0.038	-0.025	20.328	0.003	0.003	0.000	0.000	0.000	0.000
277	A	2080	HOH	0	-0.051	-0.040	18.674	0.006	0.006	0.000	0.000	0.000	0.000
278	A	2084	HOH	0	0.040	0.022	19.209	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	2085	HOH	0	-0.009	-0.005	16.640	0.011	0.011	0.000	0.000	0.000	0.000
280	A	2086	HOH	0	-0.006	0.005	16.449	0.005	0.005	0.000	0.000	0.000	0.000
281	A	2088	HOH	0	0.005	0.013	16.527	0.002	0.002	0.000	0.000	0.000	0.000
282	A	2095	HOH	0	0.030	0.018	27.669	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	2096	HOH	0	-0.042	-0.023	20.528	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	2105	HOH	0	-0.011	-0.012	30.621	0.002	0.002	0.000	0.000	0.000	0.000
285	A	2106	HOH	0	0.023	0.016	28.616	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	2107	HOH	0	-0.051	-0.037	29.225	0.001	0.001	0.000	0.000	0.000	0.000
287	A	2109	HOH	0	0.003	-0.004	30.098	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	2110	HOH	0	0.024	0.011	27.031	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	2112	HOH	0	-0.017	-0.015	25.059	0.004	0.004	0.000	0.000	0.000	0.000
290	A	2113	HOH	0	0.016	-0.006	29.858	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	2114	HOH	0	0.004	0.009	20.500	0.006	0.006	0.000	0.000	0.000	0.000
292	A	2115	HOH	0	-0.019	-0.022	28.665	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	2116	HOH	0	-0.053	-0.045	32.913	0.002	0.002	0.000	0.000	0.000	0.000
294	A	2118	HOH	0	-0.005	0.002	31.527	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	2119	HOH	0	-0.003	-0.010	26.295	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	2121	HOH	0	0.000	-0.005	19.333	0.003	0.003	0.000	0.000	0.000	0.000
297	A	2122	HOH	0	-0.013	-0.020	24.049	0.005	0.005	0.000	0.000	0.000	0.000
298	A	2124	HOH	0	-0.017	-0.017	21.402	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	2125	HOH	0	-0.048	-0.035	21.036	0.003	0.003	0.000	0.000	0.000	0.000
300	A	2127	HOH	0	-0.059	-0.017	24.178	0.004	0.004	0.000	0.000	0.000	0.000
301	A	2129	HOH	0	-0.088	-0.091	23.351	0.002	0.002	0.000	0.000	0.000	0.000
302	A	2134	HOH	0	-0.014	-0.029	21.302	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	2138	HOH	0	0.012	0.010	18.613	0.008	0.008	0.000	0.000	0.000	0.000
304	A	2139	HOH	0	-0.026	-0.013	13.096	0.030	0.030	0.000	0.000	0.000	0.000
305	A	2140	HOH	0	-0.040	-0.025	16.055	0.003	0.003	0.000	0.000	0.000	0.000
306	A	2144	HOH	0	-0.020	-0.026	21.927	0.006	0.006	0.000	0.000	0.000	0.000
307	A	2145	HOH	0	-0.013	-0.017	18.313	0.009	0.009	0.000	0.000	0.000	0.000
308	A	2146	HOH	0	-0.021	-0.011	17.929	0.001	0.001	0.000	0.000	0.000	0.000
309	A	2148	HOH	0	-0.016	-0.011	16.734	0.011	0.011	0.000	0.000	0.000	0.000
310	A	2150	HOH	0	-0.005	-0.005	16.067	0.020	0.020	0.000	0.000	0.000	0.000
311	A	2151	HOH	0	-0.009	-0.002	10.142	0.043	0.043	0.000	0.000	0.000	0.000
312	A	2152	HOH	0	-0.002	-0.001	18.533	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	2153	HOH	0	-0.037	-0.027	13.917	0.023	0.023	0.000	0.000	0.000	0.000
314	A	2154	HOH	0	0.028	0.023	17.750	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	2155	HOH	0	0.029	0.019	14.878	0.003	0.003	0.000	0.000	0.000	0.000
316	A	2156	HOH	0	0.020	0.006	12.564	0.020	0.020	0.000	0.000	0.000	0.000
317	A	2158	HOH	0	-0.033	-0.035	8.225	-0.137	-0.137	0.000	0.000	0.000	0.000
318	A	2159	HOH	0	-0.030	-0.021	11.576	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	2160	HOH	0	-0.010	-0.009	11.731	0.039	0.039	0.000	0.000	0.000	0.000
320	A	2162	HOH	0	-0.017	-0.008	16.451	0.018	0.018	0.000	0.000	0.000	0.000
321	A	2177	HOH	0	-0.021	-0.016	24.856	0.003	0.003	0.000	0.000	0.000	0.000
322	A	2180	HOH	0	-0.012	-0.016	23.520	0.002	0.002	0.000	0.000	0.000	0.000
323	A	2187	HOH	0	0.013	0.010	22.782	0.002	0.002	0.000	0.000	0.000	0.000
324	A	2188	HOH	0	-0.019	-0.016	25.889	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	2190	HOH	0	0.018	0.021	33.651	0.001	0.001	0.000	0.000	0.000	0.000
326	A	2191	HOH	0	0.023	0.018	30.124	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	2195	HOH	0	-0.003	-0.007	26.462	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	2200	HOH	0	-0.012	-0.026	34.611	0.000	0.000	0.000	0.000	0.000	0.000
329	A	2201	HOH	0	-0.021	-0.029	32.081	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	2202	HOH	0	-0.034	-0.022	32.930	0.001	0.001	0.000	0.000	0.000	0.000
331	A	2203	HOH	0	-0.052	-0.043	32.257	0.002	0.002	0.000	0.000	0.000	0.000
332	A	2205	HOH	0	-0.047	-0.033	37.049	0.001	0.001	0.000	0.000	0.000	0.000
333	A	2206	HOH	0	-0.057	-0.043	35.154	0.001	0.001	0.000	0.000	0.000	0.000
334	A	2208	HOH	0	-0.053	-0.039	33.736	0.000	0.000	0.000	0.000	0.000	0.000
335	A	2209	HOH	0	-0.051	-0.054	31.014	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	2210	HOH	0	0.026	0.023	37.147	0.000	0.000	0.000	0.000	0.000	0.000
337	A	2211	HOH	0	-0.048	-0.036	38.407	0.001	0.001	0.000	0.000	0.000	0.000
338	A	2213	HOH	0	-0.036	-0.023	38.314	0.001	0.001	0.000	0.000	0.000	0.000
339	A	2214	HOH	0	-0.029	-0.031	31.873	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	2215	HOH	0	0.005	0.013	33.686	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	2216	HOH	0	-0.027	-0.019	36.669	0.002	0.002	0.000	0.000	0.000	0.000
342	A	2221	HOH	0	-0.023	-0.020	42.715	0.001	0.001	0.000	0.000	0.000	0.000
343	A	2222	HOH	0	-0.025	-0.021	42.927	0.000	0.000	0.000	0.000	0.000	0.000
344	A	2223	HOH	0	0.011	0.017	37.933	0.000	0.000	0.000	0.000	0.000	0.000
345	A	2229	HOH	0	-0.019	-0.018	47.413	0.001	0.001	0.000	0.000	0.000	0.000
346	A	2230	HOH	0	-0.020	-0.013	46.880	0.001	0.001	0.000	0.000	0.000	0.000
347	A	2231	HOH	0	-0.011	-0.024	42.845	0.000	0.000	0.000	0.000	0.000	0.000
348	A	2232	HOH	0	0.062	0.059	43.452	0.000	0.000	0.000	0.000	0.000	0.000
349	A	2234	HOH	0	-0.005	-0.003	38.570	0.001	0.001	0.000	0.000	0.000	0.000
350	A	2240	HOH	0	-0.044	-0.029	37.513	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	2241	HOH	0	-0.025	-0.047	35.947	0.000	0.000	0.000	0.000	0.000	0.000
352	A	2242	HOH	0	-0.047	-0.048	39.250	0.001	0.001	0.000	0.000	0.000	0.000
353	A	2243	HOH	0	-0.009	0.008	37.060	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	2244	HOH	0	0.030	0.023	32.349	0.002	0.002	0.000	0.000	0.000	0.000
355	A	2245	HOH	0	-0.042	-0.039	33.706	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	2247	HOH	0	-0.013	-0.012	28.973	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	2248	HOH	0	-0.044	-0.037	30.351	0.003	0.003	0.000	0.000	0.000	0.000
358	A	2249	HOH	0	-0.015	-0.015	30.648	0.001	0.001	0.000	0.000	0.000	0.000
359	A	2250	HOH	0	-0.008	0.006	31.787	0.001	0.001	0.000	0.000	0.000	0.000
360	A	2252	HOH	0	0.019	0.032	31.883	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	2253	HOH	0	-0.048	-0.029	26.529	0.004	0.004	0.000	0.000	0.000	0.000
362	A	2254	HOH	0	-0.025	-0.025	28.816	0.003	0.003	0.000	0.000	0.000	0.000
363	A	2255	HOH	0	-0.001	0.001	25.126	0.006	0.006	0.000	0.000	0.000	0.000
364	A	2256	HOH	0	-0.018	-0.015	22.888	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	2257	HOH	0	-0.060	-0.053	23.767	0.005	0.005	0.000	0.000	0.000	0.000
366	A	2258	HOH	0	-0.029	-0.024	29.411	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	2259	HOH	0	0.037	0.024	33.651	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	2261	HOH	0	-0.003	0.000	35.590	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	2262	HOH	0	-0.021	-0.022	31.469	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	2263	HOH	0	0.008	0.005	29.540	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	2264	HOH	0	0.007	-0.001	24.641	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	2265	HOH	0	-0.040	-0.028	30.968	0.003	0.003	0.000	0.000	0.000	0.000
373	A	2266	HOH	0	0.010	0.005	34.300	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	2268	HOH	0	-0.058	-0.073	36.536	0.000	0.000	0.000	0.000	0.000	0.000
375	A	2269	HOH	0	-0.028	-0.020	38.077	0.002	0.002	0.000	0.000	0.000	0.000
376	A	2270	HOH	0	0.040	0.041	35.109	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	2272	HOH	0	-0.053	-0.049	35.769	0.002	0.002	0.000	0.000	0.000	0.000
378	A	2273	HOH	0	-0.031	-0.038	38.213	0.002	0.002	0.000	0.000	0.000	0.000
379	A	2274	HOH	0	-0.026	-0.037	41.287	0.001	0.001	0.000	0.000	0.000	0.000
380	A	2275	HOH	0	0.054	0.051	44.378	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	2276	HOH	0	-0.026	-0.013	42.461	0.001	0.001	0.000	0.000	0.000	0.000
382	A	2277	HOH	0	-0.024	-0.023	42.210	0.001	0.001	0.000	0.000	0.000	0.000
383	A	2278	HOH	0	-0.035	-0.030	36.197	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	2279	HOH	0	-0.027	-0.021	41.398	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	2282	HOH	0	-0.001	-0.016	43.787	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	2284	HOH	0	-0.029	-0.017	47.019	0.000	0.000	0.000	0.000	0.000	0.000
387	A	2287	HOH	0	-0.038	-0.030	46.285	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	2289	HOH	0	-0.007	-0.009	48.181	0.001	0.001	0.000	0.000	0.000	0.000
389	A	2291	HOH	0	-0.017	-0.023	34.644	0.001	0.001	0.000	0.000	0.000	0.000
390	A	2292	HOH	0	-0.012	-0.007	32.557	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	2293	HOH	0	0.006	0.001	42.943	0.000	0.000	0.000	0.000	0.000	0.000
392	A	2294	HOH	0	-0.043	-0.034	41.210	0.001	0.001	0.000	0.000	0.000	0.000
393	A	2296	HOH	0	-0.027	-0.021	41.915	0.001	0.001	0.000	0.000	0.000	0.000
394	A	2297	HOH	0	-0.055	-0.039	39.047	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	2300	HOH	0	0.003	-0.002	46.512	0.001	0.001	0.000	0.000	0.000	0.000
396	A	2301	HOH	0	0.036	0.026	46.028	0.000	0.000	0.000	0.000	0.000	0.000
397	A	2302	HOH	0	0.018	0.008	45.686	0.000	0.000	0.000	0.000	0.000	0.000
398	A	2303	HOH	0	0.007	0.007	50.770	0.000	0.000	0.000	0.000	0.000	0.000
399	A	2304	HOH	0	-0.051	-0.036	49.948	0.001	0.001	0.000	0.000	0.000	0.000
400	A	2305	HOH	0	-0.018	-0.025	49.037	0.000	0.000	0.000	0.000	0.000	0.000
401	A	2306	HOH	0	-0.054	-0.032	49.235	0.001	0.001	0.000	0.000	0.000	0.000
402	A	2307	HOH	0	0.018	0.009	48.179	0.000	0.000	0.000	0.000	0.000	0.000
403	A	2308	HOH	0	-0.038	-0.021	47.305	0.001	0.001	0.000	0.000	0.000	0.000
404	A	2309	HOH	0	-0.046	-0.030	46.095	0.000	0.000	0.000	0.000	0.000	0.000
405	A	2310	HOH	0	-0.037	-0.031	47.062	0.000	0.000	0.000	0.000	0.000	0.000
406	A	2311	HOH	0	-0.057	-0.047	48.084	0.000	0.000	0.000	0.000	0.000	0.000
407	A	2312	HOH	0	-0.016	-0.011	42.166	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	2313	HOH	0	-0.029	-0.025	45.323	0.001	0.001	0.000	0.000	0.000	0.000
409	A	2316	HOH	0	0.036	0.019	46.475	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	2317	HOH	0	0.038	0.025	39.336	0.002	0.002	0.000	0.000	0.000	0.000
411	A	2319	HOH	0	0.035	0.027	44.229	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	2320	HOH	0	0.016	0.014	40.043	0.000	0.000	0.000	0.000	0.000	0.000
413	A	2322	HOH	0	0.011	0.006	43.731	0.001	0.001	0.000	0.000	0.000	0.000
414	A	2323	HOH	0	-0.047	-0.031	44.336	0.000	0.000	0.000	0.000	0.000	0.000
415	A	2325	HOH	0	0.004	0.012	40.355	0.000	0.000	0.000	0.000	0.000	0.000
416	A	2329	HOH	0	-0.036	-0.027	42.112	0.001	0.001	0.000	0.000	0.000	0.000
417	A	2331	HOH	0	-0.026	-0.027	41.223	0.000	0.000	0.000	0.000	0.000	0.000
418	A	2332	HOH	0	-0.018	-0.006	41.907	0.001	0.001	0.000	0.000	0.000	0.000
419	A	2334	HOH	0	0.023	0.012	37.551	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	2335	HOH	0	-0.055	-0.038	35.907	0.001	0.001	0.000	0.000	0.000	0.000
421	A	2337	HOH	0	-0.013	-0.011	31.653	0.002	0.002	0.000	0.000	0.000	0.000
422	A	2338	HOH	0	0.023	0.017	35.696	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	2339	HOH	0	-0.026	-0.031	33.294	0.002	0.002	0.000	0.000	0.000	0.000
424	A	2340	HOH	0	-0.032	-0.024	35.791	0.002	0.002	0.000	0.000	0.000	0.000
425	A	2341	HOH	0	0.027	0.020	25.242	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	2342	HOH	0	-0.017	-0.011	35.164	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	2343	HOH	0	0.012	0.015	34.771	0.001	0.001	0.000	0.000	0.000	0.000
428	A	2344	HOH	0	-0.042	-0.028	27.613	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	2345	HOH	0	0.026	0.010	24.550	0.000	0.000	0.000	0.000	0.000	0.000
430	A	2346	HOH	0	0.015	0.004	32.719	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	2347	HOH	0	-0.042	-0.029	25.976	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	2348	HOH	0	0.058	0.042	33.576	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	2349	HOH	0	-0.024	-0.026	27.363	0.004	0.004	0.000	0.000	0.000	0.000
434	A	2350	HOH	0	-0.009	0.005	27.119	0.003	0.003	0.000	0.000	0.000	0.000
435	A	2351	HOH	0	-0.010	-0.001	22.318	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	2352	HOH	0	-0.026	-0.019	25.633	0.002	0.002	0.000	0.000	0.000	0.000
437	A	2353	HOH	0	-0.040	-0.034	27.535	0.002	0.002	0.000	0.000	0.000	0.000
438	A	2354	HOH	0	-0.029	-0.026	28.400	0.002	0.002	0.000	0.000	0.000	0.000
439	A	2356	HOH	0	-0.037	-0.023	29.261	0.001	0.001	0.000	0.000	0.000	0.000
440	A	2357	HOH	0	-0.005	0.004	23.774	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	2358	HOH	0	0.005	0.006	27.049	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	2359	HOH	0	-0.018	-0.010	26.542	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	2361	HOH	0	0.000	-0.002	22.621	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	2363	HOH	0	-0.048	-0.037	18.601	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	2364	HOH	0	-0.004	-0.007	25.246	0.001	0.001	0.000	0.000	0.000	0.000
446	A	2366	HOH	0	-0.003	0.000	18.391	-0.006	-0.006	0.000	0.000	0.000	0.000
447	A	2367	HOH	0	0.013	0.009	25.514	0.001	0.001	0.000	0.000	0.000	0.000
448	A	2368	HOH	0	-0.046	-0.035	22.551	0.000	0.000	0.000	0.000	0.000	0.000
449	A	2369	HOH	0	-0.025	-0.019	24.046	0.002	0.002	0.000	0.000	0.000	0.000
450	A	2370	HOH	0	-0.009	-0.019	22.538	0.004	0.004	0.000	0.000	0.000	0.000
451	A	2373	HOH	0	0.009	0.011	15.823	0.011	0.011	0.000	0.000	0.000	0.000
452	A	2374	HOH	0	0.052	0.037	19.890	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	2375	HOH	0	0.018	0.013	26.296	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	2376	HOH	0	0.009	0.004	30.316	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	2377	HOH	0	-0.005	-0.009	34.792	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	2378	HOH	0	-0.018	-0.013	33.819	0.001	0.001	0.000	0.000	0.000	0.000
457	A	2379	HOH	0	-0.004	-0.006	37.340	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	2380	HOH	0	-0.054	-0.030	34.839	0.000	0.000	0.000	0.000	0.000	0.000
459	A	2381	HOH	0	-0.052	-0.033	34.719	0.000	0.000	0.000	0.000	0.000	0.000
460	A	2382	HOH	0	0.027	0.019	40.648	0.000	0.000	0.000	0.000	0.000	0.000
461	A	2383	HOH	0	-0.011	0.005	26.648	0.004	0.004	0.000	0.000	0.000	0.000
462	A	2384	HOH	0	-0.033	-0.021	38.940	0.000	0.000	0.000	0.000	0.000	0.000
463	A	2386	HOH	0	0.016	0.012	41.906	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	2387	HOH	0	-0.060	-0.038	40.319	0.000	0.000	0.000	0.000	0.000	0.000
465	A	2389	HOH	0	-0.031	-0.024	38.123	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	2392	HOH	0	-0.007	-0.002	32.370	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	2393	HOH	0	-0.031	-0.046	31.943	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	2396	HOH	0	0.012	0.008	31.460	0.003	0.003	0.000	0.000	0.000	0.000
469	A	2397	HOH	0	0.000	-0.001	41.013	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	2398	HOH	0	-0.046	-0.034	45.048	0.001	0.001	0.000	0.000	0.000	0.000
471	A	2400	HOH	0	-0.017	-0.025	49.861	0.000	0.000	0.000	0.000	0.000	0.000
472	A	2401	HOH	0	-0.023	-0.014	36.427	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	2403	HOH	0	-0.023	-0.025	45.601	0.001	0.001	0.000	0.000	0.000	0.000
474	A	2404	HOH	0	0.011	0.002	43.101	0.000	0.000	0.000	0.000	0.000	0.000
475	A	2405	HOH	0	-0.076	-0.047	50.083	0.000	0.000	0.000	0.000	0.000	0.000
476	A	2406	HOH	0	-0.044	-0.026	53.537	0.001	0.001	0.000	0.000	0.000	0.000
477	A	2407	HOH	0	-0.040	-0.028	50.288	0.000	0.000	0.000	0.000	0.000	0.000
478	A	2408	HOH	0	-0.026	-0.015	50.363	0.000	0.000	0.000	0.000	0.000	0.000
479	A	2410	HOH	0	0.027	0.025	51.668	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	2411	HOH	0	0.001	0.020	45.519	0.000	0.000	0.000	0.000	0.000	0.000
481	A	2412	HOH	0	-0.031	-0.024	51.130	0.000	0.000	0.000	0.000	0.000	0.000
482	C	2243	HOH	0	0.027	0.019	38.168	0.000	0.000	0.000	0.000	0.000	0.000
483	C	2358	HOH	0	-0.002	-0.001	21.634	-0.004	-0.004	0.000	0.000	0.000	0.000
484	D	2099	HOH	0	0.018	0.010	18.307	-0.010	-0.010	0.000	0.000	0.000	0.000
485	D	2106	HOH	0	-0.039	-0.034	24.550	0.002	0.002	0.000	0.000	0.000	0.000
486	D	2119	HOH	0	0.032	0.023	28.857	-0.002	-0.002	0.000	0.000	0.000	0.000
487	D	2211	HOH	0	-0.009	-0.009	25.851	0.002	0.002	0.000	0.000	0.000	0.000
488	D	2215	HOH	0	-0.033	-0.025	36.439	-0.001	-0.001	0.000	0.000	0.000	0.000
489	D	2326	HOH	0	-0.019	-0.015	41.473	0.000	0.000	0.000	0.000	0.000	0.000
490	D	2334	HOH	0	0.031	0.017	35.213	0.000	0.000	0.000	0.000	0.000	0.000
491	D	2338	HOH	0	-0.010	-0.025	33.923	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE)