FMO DATABASE

FMODB ID: XQVJY

Calculation Name: 2FN9-A-Xray19

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FN9

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X053

Base Structure: X-ray

Registration Date: 2018-06-04

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	489
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4625817.643418
FMO2-HF: Nuclear repulsion	4501397.810632
FMO2-HF: Total energy	-124419.832786
FMO2-MP2: Total energy	-124777.730917

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

Summations of interaction energy for fragment #1(A:1: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.
-0.441	1.113	0.013	-0.641	-0.926	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.013

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LYS	1	0.860	0.952	3.831	1.898	2.582	-0.011	-0.325	-0.348	0.000
4	A	4	MET	0	-0.031	-0.017	7.124	0.111	0.111	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.003	0.006	10.139	0.102	0.102	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.017	0.002	13.671	0.006	0.006	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.006	0.006	16.253	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.010	-0.006	19.689	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.046	0.023	22.415	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.009	-0.003	26.019	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.016	0.002	22.516	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.061	-0.022	26.693	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.096	0.047	29.270	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.056	0.020	28.496	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	TRP	0	0.010	0.018	27.296	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.032	0.007	25.424	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.021	0.022	23.630	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.018	0.020	22.434	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.024	-0.001	21.519	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.023	0.004	19.109	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.845	-0.919	17.604	-0.054	-0.054	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.032	-0.016	17.332	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.004	0.011	15.517	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.878	0.921	13.083	0.016	0.016	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.062	0.054	12.293	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.815	0.897	12.772	0.072	0.072	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.064	0.021	9.221	0.014	0.014	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.746	-0.832	8.109	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.056	-0.027	8.740	0.113	0.113	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.079	-0.014	8.798	0.085	0.085	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.014	0.024	5.268	-0.043	-0.043	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.056	-0.046	3.418	-0.605	0.074	0.021	-0.268	-0.432	-0.002
33	A	33	GLU	-1	-0.941	-0.970	5.058	0.394	0.485	-0.001	-0.004	-0.087	0.000
34	A	34	ALA	0	0.007	-0.015	7.198	-0.250	-0.250	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.056	-0.024	10.540	0.109	0.109	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.012	0.017	13.909	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.005	0.001	15.137	0.018	0.018	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.716	-0.848	19.933	-0.086	-0.086	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.030	0.019	23.527	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.039	0.004	25.905	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.020	0.019	28.810	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.825	-0.909	29.585	-0.075	-0.075	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.040	-0.004	28.961	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.041	0.032	28.741	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.864	0.944	27.147	0.066	0.066	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.683	-0.803	24.257	-0.142	-0.142	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.030	-0.032	23.968	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.010	0.005	24.530	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.011	-0.005	20.710	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.011	0.000	20.028	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.766	-0.860	19.864	-0.186	-0.186	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.000	0.002	19.548	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.028	-0.017	14.876	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.015	-0.012	15.353	-0.060	-0.060	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.017	0.000	16.586	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.058	-0.021	13.821	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.041	0.032	12.440	-0.052	-0.052	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.017	0.039	10.356	-0.139	-0.139	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.741	-0.812	6.946	-1.992	-1.992	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.034	0.013	9.827	0.117	0.117	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.011	0.007	12.265	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.026	-0.006	13.545	0.025	0.025	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.010	-0.017	16.544	0.014	0.014	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.002	0.005	20.149	0.018	0.018	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.014	0.018	23.380	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.040	-0.039	26.023	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.869	-0.921	28.962	-0.072	-0.072	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.024	-0.004	30.230	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.835	-0.905	31.473	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.031	-0.026	32.086	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.019	-0.031	26.564	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.041	-0.005	26.822	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.012	0.000	27.317	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.040	0.020	24.088	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.032	0.016	22.093	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.902	0.966	22.774	0.106	0.106	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.877	0.952	23.630	0.149	0.149	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.045	0.033	18.673	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.928	0.972	19.225	0.192	0.192	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.932	-0.975	21.005	-0.161	-0.161	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.021	-0.002	18.586	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.033	-0.007	17.486	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.004	0.008	13.677	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.059	0.005	13.532	0.070	0.070	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.009	-0.005	15.605	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.019	0.004	14.670	0.025	0.025	0.000	0.000	0.000	0.000
87	A	87	CYS	0	-0.028	-0.007	18.690	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.046	0.012	20.349	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.751	-0.855	22.568	-0.080	-0.080	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.799	0.893	25.766	0.096	0.096	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.066	0.039	25.878	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.022	-0.017	25.962	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.016	-0.018	28.960	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.008	-0.015	29.475	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.897	0.950	28.625	0.091	0.091	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.001	-0.004	26.602	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.080	-0.024	24.625	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.052	0.029	21.660	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.009	0.023	17.713	0.019	0.019	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.017	0.004	20.566	0.020	0.020	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.033	-0.005	21.809	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.028	0.028	20.088	0.013	0.013	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.067	-0.015	24.056	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.013	-0.011	27.034	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.795	-0.897	29.344	-0.057	-0.057	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.037	0.011	32.318	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	TYR	0	0.014	0.012	35.107	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.012	0.004	34.859	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.046	0.001	36.239	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.028	0.012	37.550	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.017	0.007	40.344	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.055	-0.014	37.004	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.023	0.013	41.355	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.031	0.006	43.122	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.777	-0.859	43.270	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.008	-0.012	44.793	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.016	0.016	46.718	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.007	0.008	48.950	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.969	0.988	48.226	0.015	0.015	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.002	-0.003	49.719	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.060	0.008	51.678	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.812	0.911	54.300	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.869	-0.896	54.589	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.772	0.892	54.181	0.011	0.011	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.046	-0.045	57.408	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.044	0.044	59.984	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.823	-0.928	60.916	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.064	-0.009	61.692	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.980	0.994	62.656	0.013	0.013	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.841	-0.916	61.618	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.005	-0.004	56.403	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.004	0.000	57.502	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.040	-0.035	50.907	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.014	0.012	53.290	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.712	-0.811	46.381	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.016	-0.018	46.816	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.000	-0.001	44.823	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.052	0.007	41.195	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.017	0.014	38.524	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.018	0.015	41.167	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.010	0.018	40.190	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.019	0.033	36.646	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.036	0.011	34.678	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.019	-0.005	33.596	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.037	-0.023	36.295	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	TRP	0	0.027	0.002	39.784	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.777	-0.851	35.545	-0.058	-0.058	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.768	0.880	34.263	0.047	0.047	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.022	-0.023	39.990	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.018	0.001	42.040	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.053	0.032	41.336	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.016	0.020	42.295	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	HIS	1	0.775	0.845	44.834	0.030	0.030	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.022	0.019	44.351	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.005	0.025	45.198	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.010	-0.005	47.919	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.780	-0.864	50.421	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.090	-0.052	48.687	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.039	-0.012	51.003	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.003	0.011	55.490	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.735	-0.833	57.896	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.032	-0.003	54.447	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.912	0.970	56.705	0.016	0.016	0.000	0.000	0.000	0.000
164	A	164	MET	0	0.025	0.030	51.923	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.036	-0.008	55.418	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.027	-0.010	55.385	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	GLN	0	0.004	-0.010	49.083	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.028	0.036	50.481	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.013	-0.003	44.961	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.011	-0.006	46.082	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.732	-0.847	43.263	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.013	0.002	37.783	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.759	-0.849	40.414	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.947	0.973	42.809	0.018	0.018	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.837	-0.917	44.615	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.046	-0.033	46.063	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.019	0.006	46.453	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.040	0.023	48.335	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.891	0.954	50.929	0.018	0.018	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.033	0.016	50.227	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.001	-0.015	50.819	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.759	-0.823	53.473	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.026	0.002	55.823	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.040	0.016	53.154	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.020	-0.006	55.971	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.004	0.015	58.957	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.044	-0.026	60.209	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	HIS	1	0.820	0.914	59.059	0.018	0.018	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.057	0.048	60.097	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.722	-0.839	61.218	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.047	-0.001	55.336	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.922	0.972	57.313	0.013	0.013	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.008	-0.002	52.196	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.015	0.000	49.375	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	TRP	0	-0.002	0.010	41.481	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	CYS	0	-0.037	-0.010	44.654	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.064	0.037	42.035	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.005	-0.021	37.875	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.696	-0.824	38.418	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.010	0.003	39.801	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.049	-0.003	41.478	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.066	0.027	43.634	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.025	-0.015	41.757	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.008	0.000	45.727	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.051	0.016	47.846	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.014	-0.004	47.727	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.824	0.935	47.022	0.015	0.015	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.068	0.035	51.720	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	CYS	0	-0.025	-0.004	53.358	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.809	-0.871	52.255	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.018	0.024	55.936	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.021	0.010	57.873	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.003	0.010	59.451	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.780	0.878	58.053	0.013	0.013	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.046	0.016	56.481	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.753	-0.837	56.636	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.032	0.010	53.643	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	TYR	0	0.012	0.002	51.668	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.033	-0.019	47.114	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	PHE	0	0.004	0.006	45.597	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.033	0.011	42.542	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.009	-0.007	34.733	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.738	-0.848	34.982	-0.040	-0.040	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.052	0.032	34.026	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.005	0.001	35.017	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.879	-0.935	35.632	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.785	-0.864	37.226	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.025	0.005	39.933	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	ILE	0	0.005	0.013	36.135	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.058	-0.049	39.909	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.031	0.017	42.502	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.042	-0.003	41.816	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.918	0.959	41.659	0.006	0.006	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-1.013	-1.010	45.067	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	GLY	0	-0.041	-0.007	47.993	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.909	0.957	48.659	0.010	0.010	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.014	-0.023	50.190	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.016	-0.009	44.612	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.014	-0.005	47.298	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.009	-0.003	43.689	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.043	-0.043	38.635	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.021	0.010	35.601	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.015	0.009	31.976	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.114	0.100	30.202	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	PHE	0	-0.010	-0.017	26.556	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.058	0.033	25.315	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.955	0.963	21.927	0.013	0.013	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.002	0.000	20.800	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	249	MET	0	0.015	0.038	21.078	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.004	-0.004	18.838	-0.017	-0.017	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.833	0.900	16.476	0.015	0.015	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.034	0.044	16.203	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.006	-0.001	17.141	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.011	0.001	11.348	-0.045	-0.045	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.769	-0.889	12.304	-0.158	-0.158	0.000	0.000	0.000	0.000
256	A	256	TRP	0	0.024	-0.005	13.676	-0.020	-0.020	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.036	0.021	11.942	-0.019	-0.019	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.784	-0.856	8.712	-0.489	-0.489	0.000	0.000	0.000	0.000
259	A	259	GLN	0	-0.017	-0.015	10.383	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	TYR	0	0.015	0.007	13.118	0.017	0.017	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.032	0.001	7.595	0.026	0.026	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.815	0.911	8.422	0.105	0.105	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.012	0.009	10.950	0.091	0.091	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.805	-0.880	14.195	-0.115	-0.115	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.884	0.924	14.269	0.312	0.312	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.091	-0.031	19.410	0.007	0.007	0.000	0.000	0.000	0.000
267	A	267	PHE	0	0.024	0.014	16.431	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	PRO	0	-0.016	0.006	22.460	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.780	-0.885	24.201	-0.140	-0.140	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.027	-0.001	25.646	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.011	-0.005	23.663	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	PRO	0	0.036	0.042	26.405	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.005	-0.006	24.354	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	THR	0	0.033	0.007	27.567	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.003	0.014	30.066	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.831	-0.888	32.841	-0.021	-0.021	0.000	0.000	0.000	0.000
277	A	277	LEU	0	0.026	0.029	35.421	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	VAL	0	0.002	0.010	37.377	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.005	-0.012	40.025	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.807	0.890	43.458	0.011	0.011	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.815	-0.911	45.647	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	282	NME	0	-0.003	0.038	43.597	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	291	HOH	0	0.036	0.019	26.071	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	293	HOH	0	-0.003	-0.007	29.088	0.000	0.000	0.000	0.000	0.000	0.000
285	A	294	HOH	0	-0.030	-0.035	25.260	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	295	HOH	0	-0.035	-0.030	26.237	0.002	0.002	0.000	0.000	0.000	0.000
287	A	296	HOH	0	-0.038	-0.031	35.389	0.000	0.000	0.000	0.000	0.000	0.000
288	A	297	HOH	0	0.003	0.004	40.292	0.001	0.001	0.000	0.000	0.000	0.000
289	A	298	HOH	0	-0.033	-0.024	59.957	0.000	0.000	0.000	0.000	0.000	0.000
290	A	299	HOH	0	-0.018	-0.015	37.226	0.001	0.001	0.000	0.000	0.000	0.000
291	A	300	HOH	0	-0.039	-0.027	42.964	0.001	0.001	0.000	0.000	0.000	0.000
292	A	301	HOH	0	-0.008	-0.002	56.956	0.000	0.000	0.000	0.000	0.000	0.000
293	A	302	HOH	0	-0.018	-0.022	42.124	0.000	0.000	0.000	0.000	0.000	0.000
294	A	303	HOH	0	0.021	0.007	54.919	0.000	0.000	0.000	0.000	0.000	0.000
295	A	304	HOH	0	-0.067	-0.056	32.809	0.001	0.001	0.000	0.000	0.000	0.000
296	A	306	HOH	0	-0.006	-0.008	17.026	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	308	HOH	0	-0.042	-0.029	18.438	0.009	0.009	0.000	0.000	0.000	0.000
298	A	309	HOH	0	-0.007	-0.024	24.686	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	310	HOH	0	-0.015	-0.013	60.397	0.000	0.000	0.000	0.000	0.000	0.000
300	A	311	HOH	0	-0.049	-0.029	21.310	0.007	0.007	0.000	0.000	0.000	0.000
301	A	312	HOH	0	-0.005	-0.012	16.504	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	313	HOH	0	-0.031	-0.015	8.006	0.050	0.050	0.000	0.000	0.000	0.000
303	A	314	HOH	0	-0.055	-0.048	44.425	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	315	HOH	0	-0.002	0.000	52.693	0.000	0.000	0.000	0.000	0.000	0.000
305	A	316	HOH	0	-0.008	-0.006	44.413	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	317	HOH	0	0.009	-0.005	33.638	0.001	0.001	0.000	0.000	0.000	0.000
307	A	318	HOH	0	0.006	-0.007	42.197	0.001	0.001	0.000	0.000	0.000	0.000
308	A	319	HOH	0	-0.055	-0.042	50.357	0.000	0.000	0.000	0.000	0.000	0.000
309	A	320	HOH	0	-0.032	-0.031	22.818	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	321	HOH	0	-0.038	-0.023	27.498	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	322	HOH	0	-0.041	-0.025	30.322	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	323	HOH	0	-0.027	-0.015	53.622	0.000	0.000	0.000	0.000	0.000	0.000
313	A	324	HOH	0	-0.054	-0.028	19.276	0.007	0.007	0.000	0.000	0.000	0.000
314	A	325	HOH	0	-0.020	-0.022	34.334	0.001	0.001	0.000	0.000	0.000	0.000
315	A	326	HOH	0	0.004	-0.004	39.311	0.001	0.001	0.000	0.000	0.000	0.000
316	A	327	HOH	0	0.029	0.018	22.113	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	328	HOH	0	-0.004	-0.003	43.620	0.000	0.000	0.000	0.000	0.000	0.000
318	A	329	HOH	0	-0.075	-0.052	34.273	0.001	0.001	0.000	0.000	0.000	0.000
319	A	330	HOH	0	-0.019	-0.027	26.171	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	331	HOH	0	-0.039	-0.024	29.246	0.001	0.001	0.000	0.000	0.000	0.000
321	A	332	HOH	0	-0.027	-0.017	14.209	0.010	0.010	0.000	0.000	0.000	0.000
322	A	333	HOH	0	-0.013	-0.023	57.239	0.000	0.000	0.000	0.000	0.000	0.000
323	A	334	HOH	0	-0.003	-0.001	10.491	0.004	0.004	0.000	0.000	0.000	0.000
324	A	335	HOH	0	0.001	-0.009	45.870	0.001	0.001	0.000	0.000	0.000	0.000
325	A	336	HOH	0	0.035	0.020	49.961	0.000	0.000	0.000	0.000	0.000	0.000
326	A	337	HOH	0	-0.047	-0.030	32.705	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	338	HOH	0	-0.049	-0.034	44.881	0.000	0.000	0.000	0.000	0.000	0.000
328	A	341	HOH	0	-0.060	-0.050	40.220	0.000	0.000	0.000	0.000	0.000	0.000
329	A	342	HOH	0	-0.011	-0.007	12.968	0.011	0.011	0.000	0.000	0.000	0.000
330	A	343	HOH	0	0.039	0.023	9.603	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	345	HOH	0	0.003	0.002	54.760	0.000	0.000	0.000	0.000	0.000	0.000
332	A	346	HOH	0	-0.016	-0.016	30.220	0.001	0.001	0.000	0.000	0.000	0.000
333	A	348	HOH	0	-0.006	-0.005	31.846	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	349	HOH	0	-0.040	-0.047	19.633	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	350	HOH	0	0.032	0.021	33.981	0.002	0.002	0.000	0.000	0.000	0.000
336	A	351	HOH	0	-0.041	-0.025	53.677	0.000	0.000	0.000	0.000	0.000	0.000
337	A	352	HOH	0	-0.051	-0.042	54.256	0.000	0.000	0.000	0.000	0.000	0.000
338	A	353	HOH	0	-0.036	-0.028	59.610	0.000	0.000	0.000	0.000	0.000	0.000
339	A	354	HOH	0	-0.010	-0.014	10.097	-0.037	-0.037	0.000	0.000	0.000	0.000
340	A	356	HOH	0	-0.025	-0.025	37.291	0.000	0.000	0.000	0.000	0.000	0.000
341	A	357	HOH	0	-0.033	-0.019	14.428	-0.012	-0.012	0.000	0.000	0.000	0.000
342	A	358	HOH	0	-0.032	-0.026	22.583	0.001	0.001	0.000	0.000	0.000	0.000
343	A	359	HOH	0	-0.063	-0.040	10.540	0.063	0.063	0.000	0.000	0.000	0.000
344	A	360	HOH	0	-0.035	-0.028	42.873	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	361	HOH	0	-0.002	-0.001	61.388	0.000	0.000	0.000	0.000	0.000	0.000
346	A	362	HOH	0	-0.021	-0.016	34.128	0.000	0.000	0.000	0.000	0.000	0.000
347	A	363	HOH	0	0.004	0.003	59.061	0.000	0.000	0.000	0.000	0.000	0.000
348	A	364	HOH	0	-0.048	-0.033	58.857	0.000	0.000	0.000	0.000	0.000	0.000
349	A	365	HOH	0	-0.003	-0.019	24.880	0.003	0.003	0.000	0.000	0.000	0.000
350	A	366	HOH	0	-0.055	-0.033	51.563	0.000	0.000	0.000	0.000	0.000	0.000
351	A	367	HOH	0	-0.033	-0.021	60.542	0.000	0.000	0.000	0.000	0.000	0.000
352	A	368	HOH	0	-0.052	-0.047	59.289	0.000	0.000	0.000	0.000	0.000	0.000
353	A	369	HOH	0	-0.008	-0.003	41.694	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	370	HOH	0	-0.061	-0.044	48.700	0.000	0.000	0.000	0.000	0.000	0.000
355	A	371	HOH	0	-0.038	-0.029	29.081	0.001	0.001	0.000	0.000	0.000	0.000
356	A	372	HOH	0	-0.031	-0.020	24.776	0.005	0.005	0.000	0.000	0.000	0.000
357	A	373	HOH	0	-0.070	-0.051	27.088	0.004	0.004	0.000	0.000	0.000	0.000
358	A	374	HOH	0	0.009	0.002	46.992	0.000	0.000	0.000	0.000	0.000	0.000
359	A	377	HOH	0	-0.049	-0.034	55.455	0.000	0.000	0.000	0.000	0.000	0.000
360	A	378	HOH	0	-0.042	-0.029	61.055	0.000	0.000	0.000	0.000	0.000	0.000
361	A	381	HOH	0	0.002	-0.007	55.594	0.000	0.000	0.000	0.000	0.000	0.000
362	A	382	HOH	0	-0.046	-0.070	32.391	0.000	0.000	0.000	0.000	0.000	0.000
363	A	383	HOH	0	-0.050	-0.045	58.086	0.000	0.000	0.000	0.000	0.000	0.000
364	A	384	HOH	0	-0.041	-0.024	45.703	0.001	0.001	0.000	0.000	0.000	0.000
365	A	387	HOH	0	-0.012	0.010	63.006	0.000	0.000	0.000	0.000	0.000	0.000
366	A	389	HOH	0	-0.025	-0.022	10.145	-0.026	-0.026	0.000	0.000	0.000	0.000
367	A	390	HOH	0	0.004	0.011	41.120	0.000	0.000	0.000	0.000	0.000	0.000
368	A	391	HOH	0	-0.031	-0.020	20.054	0.004	0.004	0.000	0.000	0.000	0.000
369	A	392	HOH	0	-0.050	-0.038	55.339	0.000	0.000	0.000	0.000	0.000	0.000
370	A	393	HOH	0	-0.040	-0.030	62.368	0.000	0.000	0.000	0.000	0.000	0.000
371	A	396	HOH	0	0.002	-0.007	32.751	0.000	0.000	0.000	0.000	0.000	0.000
372	A	397	HOH	0	0.005	-0.001	48.628	0.000	0.000	0.000	0.000	0.000	0.000
373	A	398	HOH	0	-0.009	-0.020	8.542	0.032	0.032	0.000	0.000	0.000	0.000
374	A	399	HOH	0	-0.038	-0.030	10.047	0.062	0.062	0.000	0.000	0.000	0.000
375	A	402	HOH	0	-0.020	-0.020	53.296	0.000	0.000	0.000	0.000	0.000	0.000
376	A	403	HOH	0	-0.016	-0.022	14.084	0.000	0.000	0.000	0.000	0.000	0.000
377	A	404	HOH	0	-0.044	-0.040	57.334	0.000	0.000	0.000	0.000	0.000	0.000
378	A	407	HOH	0	-0.024	-0.018	47.104	0.000	0.000	0.000	0.000	0.000	0.000
379	A	408	HOH	0	-0.014	-0.020	44.342	0.000	0.000	0.000	0.000	0.000	0.000
380	A	409	HOH	0	-0.037	-0.033	22.680	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	411	HOH	0	-0.025	-0.027	26.576	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	412	HOH	0	0.028	0.024	41.491	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	413	HOH	0	-0.009	-0.002	31.637	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	414	HOH	0	-0.021	-0.033	53.175	0.000	0.000	0.000	0.000	0.000	0.000
385	A	415	HOH	0	-0.010	-0.001	23.059	-0.008	-0.008	0.000	0.000	0.000	0.000
386	A	416	HOH	0	-0.044	-0.034	31.217	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	418	HOH	0	0.032	0.045	9.048	0.085	0.085	0.000	0.000	0.000	0.000
388	A	420	HOH	0	-0.021	-0.017	32.428	0.000	0.000	0.000	0.000	0.000	0.000
389	A	421	HOH	0	-0.016	-0.014	29.838	0.002	0.002	0.000	0.000	0.000	0.000
390	A	422	HOH	0	-0.047	-0.037	56.574	0.000	0.000	0.000	0.000	0.000	0.000
391	A	423	HOH	0	-0.057	-0.046	62.123	0.000	0.000	0.000	0.000	0.000	0.000
392	A	424	HOH	0	-0.027	-0.025	21.184	0.003	0.003	0.000	0.000	0.000	0.000
393	A	425	HOH	0	-0.035	-0.024	58.388	0.000	0.000	0.000	0.000	0.000	0.000
394	A	427	HOH	0	-0.040	-0.034	43.596	0.000	0.000	0.000	0.000	0.000	0.000
395	A	428	HOH	0	-0.024	-0.013	55.281	0.000	0.000	0.000	0.000	0.000	0.000
396	A	430	HOH	0	-0.047	-0.028	21.523	0.002	0.002	0.000	0.000	0.000	0.000
397	A	431	HOH	0	0.005	-0.008	31.808	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	433	HOH	0	-0.043	-0.033	38.411	0.000	0.000	0.000	0.000	0.000	0.000
399	A	435	HOH	0	-0.092	-0.062	41.360	0.001	0.001	0.000	0.000	0.000	0.000
400	A	436	HOH	0	-0.006	0.000	61.222	0.000	0.000	0.000	0.000	0.000	0.000
401	A	437	HOH	0	-0.046	-0.028	48.218	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	439	HOH	0	-0.053	-0.045	11.225	0.043	0.043	0.000	0.000	0.000	0.000
403	A	441	HOH	0	-0.008	0.002	24.655	0.002	0.002	0.000	0.000	0.000	0.000
404	A	442	HOH	0	-0.011	-0.015	29.214	0.002	0.002	0.000	0.000	0.000	0.000
405	A	443	HOH	0	-0.042	-0.033	21.066	-0.010	-0.010	0.000	0.000	0.000	0.000
406	A	445	HOH	0	-0.014	-0.002	62.322	0.000	0.000	0.000	0.000	0.000	0.000
407	A	447	HOH	0	-0.052	-0.040	16.321	0.000	0.000	0.000	0.000	0.000	0.000
408	A	448	HOH	0	-0.023	-0.027	62.706	0.000	0.000	0.000	0.000	0.000	0.000
409	A	449	HOH	0	0.013	0.012	30.748	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	451	HOH	0	-0.038	-0.035	59.724	0.000	0.000	0.000	0.000	0.000	0.000
411	A	452	HOH	0	-0.002	-0.014	43.713	0.000	0.000	0.000	0.000	0.000	0.000
412	A	453	HOH	0	-0.094	-0.071	7.322	0.016	0.016	0.000	0.000	0.000	0.000
413	A	454	HOH	0	-0.064	-0.061	56.090	0.000	0.000	0.000	0.000	0.000	0.000
414	A	456	HOH	0	-0.015	-0.034	28.575	0.000	0.000	0.000	0.000	0.000	0.000
415	A	457	HOH	0	0.017	0.022	43.205	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	458	HOH	0	-0.043	-0.045	64.385	0.000	0.000	0.000	0.000	0.000	0.000
417	A	459	HOH	0	0.021	0.002	18.559	0.015	0.015	0.000	0.000	0.000	0.000
418	A	460	HOH	0	0.026	0.018	32.367	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	461	HOH	0	-0.055	-0.041	64.017	0.000	0.000	0.000	0.000	0.000	0.000
420	A	462	HOH	0	0.032	0.017	45.946	0.000	0.000	0.000	0.000	0.000	0.000
421	A	463	HOH	0	-0.052	-0.033	18.076	0.005	0.005	0.000	0.000	0.000	0.000
422	A	466	HOH	0	-0.022	-0.019	56.603	0.000	0.000	0.000	0.000	0.000	0.000
423	A	470	HOH	0	-0.042	-0.031	34.202	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	472	HOH	0	-0.026	-0.013	38.521	0.000	0.000	0.000	0.000	0.000	0.000
425	A	473	HOH	0	-0.053	-0.037	58.169	0.000	0.000	0.000	0.000	0.000	0.000
426	A	475	HOH	0	0.061	0.048	43.554	0.000	0.000	0.000	0.000	0.000	0.000
427	A	476	HOH	0	0.009	-0.014	45.656	0.000	0.000	0.000	0.000	0.000	0.000
428	A	477	HOH	0	-0.013	-0.010	30.019	0.001	0.001	0.000	0.000	0.000	0.000
429	A	478	HOH	0	-0.038	-0.042	43.309	0.000	0.000	0.000	0.000	0.000	0.000
430	A	480	HOH	0	0.004	0.011	47.796	0.000	0.000	0.000	0.000	0.000	0.000
431	A	487	HOH	0	-0.025	-0.033	27.574	0.001	0.001	0.000	0.000	0.000	0.000
432	A	489	HOH	0	-0.001	-0.003	48.127	0.000	0.000	0.000	0.000	0.000	0.000
433	A	491	HOH	0	0.005	0.011	19.535	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	498	HOH	0	-0.014	-0.011	38.782	0.000	0.000	0.000	0.000	0.000	0.000
435	A	500	HOH	0	-0.033	-0.029	61.318	0.000	0.000	0.000	0.000	0.000	0.000
436	A	504	HOH	0	0.000	-0.009	61.701	0.000	0.000	0.000	0.000	0.000	0.000
437	A	506	HOH	0	-0.059	-0.052	21.134	0.000	0.000	0.000	0.000	0.000	0.000
438	A	507	HOH	0	0.004	0.009	29.837	0.001	0.001	0.000	0.000	0.000	0.000
439	A	509	HOH	0	0.029	0.025	15.425	-0.009	-0.009	0.000	0.000	0.000	0.000
440	A	513	HOH	0	-0.004	0.001	21.071	0.005	0.005	0.000	0.000	0.000	0.000
441	A	516	HOH	0	-0.009	-0.004	48.982	0.000	0.000	0.000	0.000	0.000	0.000
442	A	517	HOH	0	-0.049	-0.047	55.113	0.000	0.000	0.000	0.000	0.000	0.000
443	A	520	HOH	0	0.032	0.017	29.531	0.002	0.002	0.000	0.000	0.000	0.000
444	A	522	HOH	0	-0.010	-0.003	18.497	0.001	0.001	0.000	0.000	0.000	0.000
445	A	523	HOH	0	-0.013	-0.019	32.093	0.001	0.001	0.000	0.000	0.000	0.000
446	A	524	HOH	0	-0.071	-0.098	9.767	-0.004	-0.004	0.000	0.000	0.000	0.000
447	A	525	HOH	0	-0.046	-0.028	49.709	0.000	0.000	0.000	0.000	0.000	0.000
448	A	526	HOH	0	-0.049	-0.035	7.027	0.102	0.102	0.000	0.000	0.000	0.000
449	A	529	HOH	0	-0.048	-0.022	67.461	0.000	0.000	0.000	0.000	0.000	0.000
450	A	531	HOH	0	-0.015	-0.008	60.425	0.000	0.000	0.000	0.000	0.000	0.000
451	A	537	HOH	0	0.007	0.001	39.742	0.000	0.000	0.000	0.000	0.000	0.000
452	A	538	HOH	0	0.059	0.045	36.901	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	539	HOH	0	-0.019	-0.016	31.155	0.000	0.000	0.000	0.000	0.000	0.000
454	A	542	HOH	0	0.048	0.023	33.494	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	550	HOH	0	0.022	0.025	51.762	0.000	0.000	0.000	0.000	0.000	0.000
456	A	552	HOH	0	-0.018	-0.011	57.721	0.000	0.000	0.000	0.000	0.000	0.000
457	A	553	HOH	0	0.002	0.001	33.214	0.001	0.001	0.000	0.000	0.000	0.000
458	A	557	HOH	0	-0.020	-0.020	32.404	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	559	HOH	0	-0.043	-0.041	27.407	0.004	0.004	0.000	0.000	0.000	0.000
460	A	561	HOH	0	0.051	0.031	52.912	0.000	0.000	0.000	0.000	0.000	0.000
461	A	562	HOH	0	0.018	0.006	57.325	0.000	0.000	0.000	0.000	0.000	0.000
462	A	564	HOH	0	0.008	-0.003	19.946	-0.008	-0.008	0.000	0.000	0.000	0.000
463	A	568	HOH	0	0.012	0.001	30.671	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	570	HOH	0	-0.034	-0.027	30.045	0.001	0.001	0.000	0.000	0.000	0.000
465	A	571	HOH	0	0.036	0.016	55.087	0.000	0.000	0.000	0.000	0.000	0.000
466	A	573	HOH	0	0.003	-0.008	34.558	0.000	0.000	0.000	0.000	0.000	0.000
467	A	574	HOH	0	0.024	0.022	25.816	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	575	HOH	0	-0.030	-0.024	37.280	0.000	0.000	0.000	0.000	0.000	0.000
469	A	580	HOH	0	-0.047	-0.033	46.505	0.000	0.000	0.000	0.000	0.000	0.000
470	A	583	HOH	0	-0.030	-0.037	30.978	0.000	0.000	0.000	0.000	0.000	0.000
471	A	585	HOH	0	-0.031	-0.024	53.073	0.000	0.000	0.000	0.000	0.000	0.000
472	A	586	HOH	0	-0.030	-0.020	24.042	-0.003	-0.003	0.000	0.000	0.000	0.000
473	A	587	HOH	0	-0.005	0.014	25.275	0.001	0.001	0.000	0.000	0.000	0.000
474	A	588	HOH	0	-0.042	-0.028	36.428	0.001	0.001	0.000	0.000	0.000	0.000
475	A	590	HOH	0	-0.024	-0.020	44.344	0.001	0.001	0.000	0.000	0.000	0.000
476	A	591	HOH	0	0.016	0.005	54.705	0.000	0.000	0.000	0.000	0.000	0.000
477	A	592	HOH	0	-0.025	-0.017	57.183	0.000	0.000	0.000	0.000	0.000	0.000
478	A	593	HOH	0	-0.032	-0.009	27.478	0.003	0.003	0.000	0.000	0.000	0.000
479	A	594	HOH	0	-0.014	-0.026	39.249	0.001	0.001	0.000	0.000	0.000	0.000
480	A	595	HOH	0	-0.069	-0.053	37.809	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	596	HOH	0	-0.022	-0.014	29.411	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	597	HOH	0	-0.041	-0.029	3.392	0.271	0.371	0.004	-0.044	-0.059	0.000
483	A	599	HOH	0	-0.025	-0.023	61.550	0.000	0.000	0.000	0.000	0.000	0.000
484	A	607	HOH	0	0.002	0.003	64.360	0.000	0.000	0.000	0.000	0.000	0.000
485	A	609	HOH	0	-0.037	-0.017	62.422	0.000	0.000	0.000	0.000	0.000	0.000
486	A	614	HOH	0	-0.007	0.007	29.290	0.004	0.004	0.000	0.000	0.000	0.000
487	A	615	HOH	0	-0.054	-0.039	38.942	-0.001	-0.001	0.000	0.000	0.000	0.000
488	B	458	HOH	0	0.021	0.013	22.232	-0.004	-0.004	0.000	0.000	0.000	0.000
489	B	484	HOH	0	-0.038	-0.043	19.512	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:1:ACE)