FMO DATABASE

FMODB ID: P374L

Calculation Name: 3EBV-A-Xray33

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EBV

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Z9M9

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	494
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4840286.947649
FMO2-HF: Nuclear repulsion	4715780.097419
FMO2-HF: Total energy	-124506.85023
FMO2-MP2: Total energy	-124860.107381

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.
33.075	-13.051	74.434	-18.052	-10.256	-0.066

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 : 0.082 / q_NPA : -0.078

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	LEU	0	0.072	0.038	3.713	0.225	1.568	-0.022	-0.823	-0.498	0.000
4	A	4	LYS	1	0.927	0.974	6.978	0.716	0.716	0.000	0.000	0.000	0.000
5	A	5	HIS	0	-0.032	-0.002	6.480	0.313	0.313	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.023	0.019	4.746	-0.244	-0.313	-0.001	-0.012	0.082	0.000
7	A	7	VAL	0	0.012	0.000	5.062	0.350	0.350	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.036	-0.035	6.809	-0.151	-0.151	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.016	-0.006	9.642	0.091	0.091	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.061	-0.053	11.620	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.005	0.003	14.854	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.009	0.008	16.432	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.002	0.012	20.209	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.004	-0.004	22.727	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.016	0.021	24.012	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.013	-0.016	22.872	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.007	0.009	26.808	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.016	0.029	21.408	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.002	-0.018	20.180	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.024	0.019	20.733	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.013	0.003	15.026	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.960	0.982	19.077	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.024	0.004	14.181	0.015	0.015	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.031	-0.021	14.159	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.820	-0.893	14.447	0.101	0.101	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.105	-0.033	9.996	0.035	0.035	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.045	0.028	9.358	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.030	-0.037	5.881	0.054	0.054	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.017	0.008	4.310	0.231	0.334	-0.001	-0.018	-0.083	0.000
30	A	30	TYR	0	-0.078	-0.060	4.129	-0.138	-0.003	0.000	-0.063	-0.072	0.000
31	A	31	ASP	-1	-0.648	-0.791	2.459	-6.329	-5.317	2.619	-2.109	-1.523	-0.030
32	A	32	ILE	0	-0.002	0.003	5.254	-0.043	-0.037	-0.001	-0.002	-0.003	0.000
33	A	33	ILE	0	0.018	0.011	8.956	0.123	0.123	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.010	0.008	11.583	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.007	-0.004	14.924	0.034	0.034	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.043	0.032	17.921	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.023	0.001	20.530	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.031	-0.010	23.080	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.847	-0.903	25.349	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.016	0.005	29.028	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.005	0.008	31.730	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.012	0.002	34.799	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.034	-0.010	36.386	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.012	-0.001	35.731	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.039	0.006	32.740	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.082	-0.018	31.300	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.031	0.007	26.462	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.016	0.006	28.916	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.005	-0.005	22.480	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.031	-0.005	26.753	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.032	0.027	22.916	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.796	-0.910	25.620	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.056	-0.059	27.255	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.052	-0.025	28.323	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.020	0.005	28.851	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.018	-0.013	22.809	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.023	-0.006	25.706	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.020	-0.015	28.310	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.087	-0.062	19.447	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.065	0.037	25.918	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.067	0.014	25.010	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.932	-0.968	24.585	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.072	-0.032	20.686	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.041	0.024	19.068	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.899	0.936	19.643	0.051	0.051	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.023	-0.005	19.819	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.729	-0.816	16.840	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.032	0.011	15.302	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.908	0.961	14.882	0.056	0.056	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.002	0.006	14.689	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.853	0.924	9.496	-0.100	-0.100	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.009	-0.003	10.215	-0.061	-0.061	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.017	0.011	11.739	-0.064	-0.064	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.076	-0.031	8.272	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.004	0.008	7.141	-0.176	-0.176	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.839	0.934	3.973	-0.105	-0.055	0.000	-0.035	-0.015	0.000
77	A	77	LYS	1	0.881	0.949	8.345	0.632	0.632	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.005	-0.002	10.851	0.041	0.041	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.033	-0.005	13.578	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.023	-0.004	16.111	0.023	0.023	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.010	-0.019	18.520	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.017	-0.019	20.227	0.010	0.010	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.014	0.004	23.853	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.112	0.059	24.163	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.927	-0.964	25.009	0.015	0.015	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.873	0.928	27.594	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.007	0.026	28.692	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.003	-0.005	29.571	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.009	0.017	28.634	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.003	-0.011	31.411	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.009	-0.006	29.938	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.001	-0.011	33.024	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.050	0.030	36.148	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.055	0.012	36.428	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.012	0.011	36.786	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.019	-0.005	35.015	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.032	0.008	32.466	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.019	-0.026	32.014	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.010	-0.003	33.114	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.034	0.045	25.192	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.005	0.004	28.245	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.019	-0.034	28.617	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.022	-0.014	29.971	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.070	0.036	23.636	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.007	-0.019	24.775	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.035	-0.010	26.061	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.046	0.026	23.349	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.017	-0.008	20.401	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.898	0.962	22.332	0.102	0.102	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.889	-0.909	24.969	-0.061	-0.061	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.025	-0.016	21.672	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.010	0.021	20.404	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.010	0.015	17.623	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.770	-0.879	14.137	-0.318	-0.318	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.005	-0.012	16.735	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.030	-0.007	18.363	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.722	-0.805	16.911	-0.101	-0.101	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.071	-0.050	18.822	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.770	-0.908	20.878	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.082	-0.021	22.838	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.800	-0.888	24.402	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.019	0.000	28.223	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.018	0.011	30.668	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.010	0.015	26.812	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.013	-0.011	30.558	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.071	0.031	30.742	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.010	0.005	31.770	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.035	-0.018	33.764	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	MET	0	0.046	0.037	27.252	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.021	0.003	28.651	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.014	-0.009	29.641	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.006	-0.001	29.259	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.047	0.025	23.732	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.771	0.856	26.319	0.090	0.090	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.002	0.006	28.649	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.019	0.000	23.397	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.006	0.003	24.411	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.052	-0.018	25.406	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.831	0.925	27.423	0.075	0.075	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.010	0.004	22.358	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.008	0.009	22.990	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.027	0.006	21.619	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.871	-0.925	17.509	-0.276	-0.276	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.109	-0.029	16.893	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.010	0.012	12.653	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.021	0.010	15.956	0.036	0.036	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.026	-0.038	13.560	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.046	-0.024	16.926	0.016	0.016	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.041	0.036	18.295	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.000	0.018	19.783	0.010	0.010	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.118	0.055	22.239	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.012	-0.025	24.151	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.010	0.000	25.917	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.758	-0.852	26.067	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	155	MET	0	-0.040	-0.013	22.563	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.009	-0.002	26.532	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.037	0.002	29.385	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.022	0.013	28.582	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.036	-0.019	30.151	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.002	0.036	29.888	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.003	-0.007	29.956	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	TYR	0	0.014	-0.029	23.166	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.018	0.027	25.637	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	164	GLN	0	0.034	0.050	26.706	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.019	-0.029	25.914	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.031	0.008	22.656	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.049	-0.018	24.198	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.050	-0.015	26.393	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.006	-0.010	23.076	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.946	0.994	22.337	0.083	0.083	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.805	-0.870	21.566	-0.126	-0.126	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.031	-0.012	21.033	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.035	0.012	18.451	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.018	-0.029	12.695	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.026	-0.028	12.107	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.001	0.007	15.265	0.009	0.009	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.004	-0.012	12.487	0.012	0.012	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.033	0.013	16.096	0.007	0.007	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.017	0.028	18.417	0.023	0.023	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.054	-0.032	18.291	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.067	-0.066	18.505	0.015	0.015	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.060	0.034	23.441	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	SER	0	0.000	0.012	26.303	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.025	0.024	28.117	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.003	-0.006	29.918	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	MET	0	-0.035	0.000	28.158	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.017	0.014	30.723	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.052	0.025	28.252	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	207	CYS	0	-0.123	-0.080	21.454	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.760	-0.842	29.443	0.011	0.011	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.006	0.008	32.270	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.857	0.925	32.811	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.019	0.012	32.314	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.044	-0.035	28.304	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.017	-0.009	29.524	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	GLN	0	0.057	0.039	25.276	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.020	-0.022	24.101	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.021	-0.006	24.698	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.091	0.024	20.907	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.746	-0.848	22.716	0.040	0.040	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.025	0.002	23.426	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.010	0.000	18.113	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.038	0.012	20.544	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.011	0.000	22.191	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.014	0.011	23.740	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.047	0.030	19.547	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.053	0.010	23.996	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	209	GLN	0	0.039	0.013	20.190	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.033	-0.008	18.488	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.813	-0.889	22.573	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.041	0.033	25.540	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.012	0.010	25.873	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.020	0.012	20.576	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.008	0.003	18.866	0.010	0.010	0.000	0.000	0.000	0.000
215	A	216	PRO	0	0.077	0.022	16.867	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.056	0.038	13.793	0.015	0.015	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.080	-0.036	13.943	-0.024	-0.024	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.008	0.013	15.695	0.015	0.015	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.021	0.014	13.468	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.034	-0.028	13.595	0.005	0.005	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.056	0.027	14.103	0.024	0.024	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.016	-0.015	15.558	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	224	PRO	0	0.030	0.030	16.649	0.006	0.006	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.059	0.029	15.967	0.015	0.015	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.006	0.014	17.041	0.016	0.016	0.000	0.000	0.000	0.000
226	A	227	THR	0	0.004	-0.021	20.406	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.948	0.988	23.410	-0.089	-0.089	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.004	0.026	20.341	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.034	0.015	22.320	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	231	GLY	0	-0.018	0.004	24.453	0.004	0.004	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.028	-0.021	26.311	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.055	0.026	24.001	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.043	-0.011	18.789	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.024	0.006	18.684	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	236	SER	0	0.015	-0.002	19.179	0.009	0.009	0.000	0.000	0.000	0.000
236	A	237	PRO	0	0.069	0.029	14.429	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	238	SER	0	0.020	0.028	15.861	0.005	0.005	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.024	0.019	17.824	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.040	0.026	13.460	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	241	ASN	0	0.030	-0.009	12.653	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.009	0.016	14.831	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.002	-0.002	17.517	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.008	0.006	11.310	-0.021	-0.021	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.713	-0.767	15.070	0.166	0.166	0.000	0.000	0.000	0.000
245	A	253	CYS	0	-0.072	0.008	16.789	-0.022	-0.022	0.000	0.000	0.000	0.000
246	A	247	LEU	0	0.007	-0.011	17.498	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	248	THR	0	-0.005	-0.008	13.609	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	249	LYS	1	0.880	0.943	14.938	-0.169	-0.169	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.003	0.019	18.969	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.029	-0.011	19.291	0.006	0.006	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.001	-0.016	18.654	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	254	GLY	0	0.067	0.032	23.848	0.003	0.003	0.000	0.000	0.000	0.000
253	A	255	SER	0	-0.072	-0.050	26.412	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	256	PHE	0	-0.025	0.000	25.212	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	257	LYS	1	0.879	0.929	24.686	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	258	PRO	0	0.016	0.013	22.689	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	259	SER	0	-0.019	-0.019	25.911	0.002	0.002	0.000	0.000	0.000	0.000
258	A	260	LYS	1	0.908	0.972	24.392	0.023	0.023	0.000	0.000	0.000	0.000
259	A	261	THR	0	-0.020	-0.006	20.148	0.004	0.004	0.000	0.000	0.000	0.000
260	A	262	TYR	0	-0.028	-0.040	18.526	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	263	PRO	0	0.052	0.018	15.805	0.001	0.001	0.000	0.000	0.000	0.000
262	A	264	ASP	-1	-0.896	-0.940	13.601	-0.146	-0.146	0.000	0.000	0.000	0.000
263	A	265	LEU	0	-0.018	-0.011	13.691	-0.042	-0.042	0.000	0.000	0.000	0.000
264	A	266	ARG	1	0.829	0.898	9.384	0.483	0.483	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.044	0.020	9.013	-0.048	-0.048	0.000	0.000	0.000	0.000
266	A	268	ALA	0	-0.033	0.000	9.199	0.013	0.013	0.000	0.000	0.000	0.000
267	A	269	MET	0	-0.046	0.001	9.938	-0.037	-0.037	0.000	0.000	0.000	0.000
268	A	270	THR	0	-0.020	-0.011	12.160	0.026	0.026	0.000	0.000	0.000	0.000
269	A	271	TRP	0	0.038	0.031	14.083	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	272	SER	0	0.035	-0.023	15.987	0.014	0.014	0.000	0.000	0.000	0.000
271	A	273	THR	0	0.023	-0.005	12.104	0.012	0.012	0.000	0.000	0.000	0.000
272	A	274	ASN	0	0.018	0.011	14.574	0.020	0.020	0.000	0.000	0.000	0.000
273	A	275	TRP	0	0.025	-0.004	18.185	0.012	0.012	0.000	0.000	0.000	0.000
274	A	276	ASP	-1	-0.753	-0.826	12.599	0.344	0.344	0.000	0.000	0.000	0.000
275	A	277	ALA	0	0.021	0.018	16.167	0.014	0.014	0.000	0.000	0.000	0.000
276	A	278	THR	0	-0.028	-0.013	17.374	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	279	ALA	0	-0.078	-0.015	18.649	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	280	GLY	0	0.019	0.001	18.435	0.015	0.015	0.000	0.000	0.000	0.000
279	A	281	ASN	0	0.030	0.021	12.940	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	282	ALA	0	-0.005	0.013	13.443	0.061	0.061	0.000	0.000	0.000	0.000
281	A	283	TRP	0	0.005	-0.009	10.282	0.058	0.058	0.000	0.000	0.000	0.000
282	A	284	SER	0	-0.007	-0.035	8.954	0.060	0.060	0.000	0.000	0.000	0.000
283	A	285	ASN	0	0.002	0.006	8.910	0.252	0.252	0.000	0.000	0.000	0.000
284	A	286	SER	0	-0.033	-0.013	9.934	0.090	0.090	0.000	0.000	0.000	0.000
285	A	287	VAL	0	0.023	0.003	9.480	0.030	0.030	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.013	0.013	6.311	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	289	ALA	0	0.022	0.025	5.521	0.367	0.367	0.000	0.000	0.000	0.000
288	A	290	HIS	0	-0.032	-0.016	7.311	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	291	VAL	0	-0.028	-0.020	5.715	-0.126	-0.126	0.000	0.000	0.000	0.000
290	A	292	HIS	0	-0.030	0.008	2.232	5.473	-2.334	20.718	-8.164	-4.748	-0.038
291	A	293	ALA	0	-0.041	-0.008	4.444	-0.220	-0.195	-0.001	-0.021	-0.003	0.000
292	A	294	LEU	0	-0.067	-0.008	7.851	-0.123	-0.123	0.000	0.000	0.000	0.000
293	A	295	NME	0	-0.009	0.011	7.794	-0.071	-0.071	0.000	0.000	0.000	0.000
294	A	303	SO4	-2	-1.832	-1.886	8.991	0.935	0.935	0.000	0.000	0.000	0.000
295	A	304	HOH	0	-0.002	-0.002	17.604	0.007	0.007	0.000	0.000	0.000	0.000
296	A	305	HOH	0	-0.016	-0.003	10.005	-0.041	-0.041	0.000	0.000	0.000	0.000
297	A	306	HOH	0	-0.043	-0.027	24.974	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	307	HOH	0	0.013	0.010	24.235	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	308	HOH	0	0.017	0.016	22.321	0.000	0.000	0.000	0.000	0.000	0.000
300	A	309	HOH	0	0.012	0.010	29.482	0.000	0.000	0.000	0.000	0.000	0.000
301	A	310	HOH	0	-0.003	-0.011	17.923	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	311	HOH	0	-0.009	-0.011	13.992	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	312	HOH	0	-0.013	-0.004	25.606	0.002	0.002	0.000	0.000	0.000	0.000
304	A	313	HOH	0	0.015	-0.001	24.412	0.000	0.000	0.000	0.000	0.000	0.000
305	A	314	HOH	0	-0.030	-0.032	26.141	0.001	0.001	0.000	0.000	0.000	0.000
306	A	315	HOH	0	-0.006	-0.012	38.179	0.001	0.001	0.000	0.000	0.000	0.000
307	A	316	HOH	0	0.036	0.019	26.803	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	317	HOH	0	0.011	0.019	30.345	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	318	HOH	0	0.000	0.002	15.542	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	319	HOH	0	-0.042	-0.038	31.890	0.000	0.000	0.000	0.000	0.000	0.000
311	A	321	HOH	0	-0.027	-0.039	20.604	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	322	HOH	0	-0.033	-0.026	29.667	0.001	0.001	0.000	0.000	0.000	0.000
313	A	323	HOH	0	-0.005	-0.006	30.869	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	324	HOH	0	-0.001	-0.014	24.738	0.003	0.003	0.000	0.000	0.000	0.000
315	A	325	HOH	0	-0.017	-0.016	22.076	0.001	0.001	0.000	0.000	0.000	0.000
316	A	326	HOH	0	-0.013	-0.014	9.212	-0.024	-0.024	0.000	0.000	0.000	0.000
317	A	327	HOH	0	0.024	0.019	27.297	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	328	HOH	0	0.016	0.001	8.216	0.076	0.076	0.000	0.000	0.000	0.000
319	A	329	HOH	0	0.025	0.010	32.605	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	330	HOH	0	-0.009	-0.015	10.266	0.033	0.033	0.000	0.000	0.000	0.000
321	A	331	HOH	0	0.003	0.002	29.993	0.001	0.001	0.000	0.000	0.000	0.000
322	A	332	HOH	0	-0.030	-0.031	29.260	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	333	HOH	0	-0.058	-0.043	21.757	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	334	HOH	0	-0.008	-0.025	22.285	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	335	HOH	0	0.023	0.013	24.919	0.002	0.002	0.000	0.000	0.000	0.000
326	A	336	HOH	0	-0.020	-0.015	30.268	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	337	HOH	0	-0.022	-0.012	28.324	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	338	HOH	0	-0.010	-0.022	27.800	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	339	HOH	0	-0.034	-0.023	28.907	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	340	HOH	0	0.012	0.002	20.188	0.005	0.005	0.000	0.000	0.000	0.000
331	A	341	HOH	0	-0.005	0.002	24.776	0.004	0.004	0.000	0.000	0.000	0.000
332	A	342	HOH	0	-0.049	-0.032	27.815	0.000	0.000	0.000	0.000	0.000	0.000
333	A	343	HOH	0	0.033	0.022	15.779	0.021	0.021	0.000	0.000	0.000	0.000
334	A	344	HOH	0	0.004	-0.002	23.766	0.002	0.002	0.000	0.000	0.000	0.000
335	A	345	HOH	0	0.029	0.008	27.688	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	346	HOH	0	0.010	0.000	23.523	0.000	0.000	0.000	0.000	0.000	0.000
337	A	347	HOH	0	-0.016	-0.021	7.254	-0.042	-0.042	0.000	0.000	0.000	0.000
338	A	348	HOH	0	-0.015	-0.019	17.779	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	349	HOH	0	0.001	0.005	30.789	0.002	0.002	0.000	0.000	0.000	0.000
340	A	350	HOH	0	-0.022	-0.021	21.950	0.003	0.003	0.000	0.000	0.000	0.000
341	A	351	HOH	0	0.056	0.032	23.318	0.001	0.001	0.000	0.000	0.000	0.000
342	A	352	HOH	0	0.021	0.001	31.091	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	353	HOH	0	0.028	0.013	34.061	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	354	HOH	0	0.009	0.004	32.048	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	355	HOH	0	-0.005	-0.009	15.538	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	356	HOH	0	-0.012	-0.019	19.200	0.002	0.002	0.000	0.000	0.000	0.000
347	A	357	HOH	0	0.000	0.005	25.188	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	358	HOH	0	0.012	0.003	33.087	0.001	0.001	0.000	0.000	0.000	0.000
349	A	359	HOH	0	-0.009	-0.010	17.153	0.006	0.006	0.000	0.000	0.000	0.000
350	A	360	HOH	0	0.062	0.045	24.910	0.003	0.003	0.000	0.000	0.000	0.000
351	A	361	HOH	0	0.032	0.016	17.794	0.004	0.004	0.000	0.000	0.000	0.000
352	A	362	HOH	0	-0.017	-0.018	26.178	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	363	HOH	0	-0.035	-0.031	33.857	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	365	HOH	0	-0.002	0.005	38.491	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	368	HOH	0	-0.008	-0.012	14.573	0.009	0.009	0.000	0.000	0.000	0.000
356	A	369	HOH	0	0.029	0.018	31.230	0.000	0.000	0.000	0.000	0.000	0.000
357	A	370	HOH	0	0.002	0.001	31.705	0.000	0.000	0.000	0.000	0.000	0.000
358	A	371	HOH	0	-0.027	-0.018	32.321	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	372	HOH	0	-0.001	0.001	16.424	0.011	0.011	0.000	0.000	0.000	0.000
360	A	373	HOH	0	-0.066	-0.044	14.804	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	374	HOH	0	-0.063	-0.045	17.448	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	375	HOH	0	0.043	0.031	22.168	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	376	HOH	0	0.006	0.006	24.664	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	377	HOH	0	-0.007	-0.012	23.322	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	378	HOH	0	-0.058	-0.048	11.330	-0.015	-0.015	0.000	0.000	0.000	0.000
366	A	379	HOH	0	-0.024	-0.021	28.116	0.000	0.000	0.000	0.000	0.000	0.000
367	A	380	HOH	0	0.004	0.002	28.335	0.001	0.001	0.000	0.000	0.000	0.000
368	A	381	HOH	0	0.010	0.002	23.215	0.000	0.000	0.000	0.000	0.000	0.000
369	A	382	HOH	0	-0.006	-0.012	10.239	-0.025	-0.025	0.000	0.000	0.000	0.000
370	A	383	HOH	0	0.040	0.032	36.262	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	384	HOH	0	0.026	0.017	34.507	0.000	0.000	0.000	0.000	0.000	0.000
372	A	385	HOH	0	0.055	0.042	32.744	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	387	HOH	0	-0.016	-0.006	28.442	0.002	0.002	0.000	0.000	0.000	0.000
374	A	388	HOH	0	-0.033	-0.028	3.996	-0.323	-0.303	0.000	-0.013	-0.007	0.000
375	A	390	HOH	0	-0.017	-0.014	23.758	0.000	0.000	0.000	0.000	0.000	0.000
376	A	391	HOH	0	0.002	-0.004	17.996	0.001	0.001	0.000	0.000	0.000	0.000
377	A	392	HOH	0	-0.004	0.002	29.052	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	393	HOH	0	-0.047	-0.043	19.744	0.006	0.006	0.000	0.000	0.000	0.000
379	A	394	HOH	0	-0.010	-0.008	24.785	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	395	HOH	0	-0.024	-0.011	15.600	-0.018	-0.018	0.000	0.000	0.000	0.000
381	A	397	HOH	0	-0.033	-0.023	29.040	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	398	HOH	0	-0.063	-0.037	29.473	0.001	0.001	0.000	0.000	0.000	0.000
383	A	399	HOH	0	-0.045	0.008	1.762	10.127	-1.315	22.364	-9.174	-1.747	-0.022
384	A	400	HOH	0	-0.010	-0.013	28.808	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	401	HOH	0	-0.023	-0.021	21.133	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	402	HOH	0	-0.015	-0.015	29.990	0.002	0.002	0.000	0.000	0.000	0.000
387	A	403	HOH	0	-0.032	-0.023	28.840	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	404	HOH	0	-0.032	-0.019	22.921	0.001	0.001	0.000	0.000	0.000	0.000
389	A	405	HOH	0	0.021	0.013	31.717	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	406	HOH	0	-0.032	-0.022	31.017	0.002	0.002	0.000	0.000	0.000	0.000
391	A	407	HOH	0	-0.015	-0.018	29.810	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	409	HOH	0	0.016	0.019	25.685	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	410	HOH	0	-0.029	-0.021	29.451	0.002	0.002	0.000	0.000	0.000	0.000
394	A	411	HOH	0	0.038	0.038	40.455	0.000	0.000	0.000	0.000	0.000	0.000
395	A	413	HOH	0	0.028	0.018	25.007	0.002	0.002	0.000	0.000	0.000	0.000
396	A	414	HOH	0	-0.006	-0.011	18.024	0.010	0.010	0.000	0.000	0.000	0.000
397	A	416	HOH	0	0.018	0.009	27.401	0.001	0.001	0.000	0.000	0.000	0.000
398	A	417	HOH	0	-0.004	-0.011	16.009	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	418	HOH	0	-0.037	-0.046	26.864	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	420	HOH	0	-0.034	-0.023	33.303	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	424	HOH	0	0.030	0.039	24.913	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	425	HOH	0	0.009	0.009	21.058	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	427	HOH	0	-0.019	-0.012	31.866	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	428	HOH	0	0.029	0.026	23.059	0.000	0.000	0.000	0.000	0.000	0.000
405	A	429	HOH	0	-0.041	-0.052	33.773	0.001	0.001	0.000	0.000	0.000	0.000
406	A	430	HOH	0	-0.065	-0.048	19.862	0.005	0.005	0.000	0.000	0.000	0.000
407	A	432	HOH	0	-0.047	-0.030	31.798	0.000	0.000	0.000	0.000	0.000	0.000
408	A	435	HOH	0	0.022	0.002	29.140	0.000	0.000	0.000	0.000	0.000	0.000
409	A	436	HOH	0	-0.061	-0.045	10.982	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	437	HOH	0	-0.034	-0.025	35.798	0.001	0.001	0.000	0.000	0.000	0.000
411	A	438	HOH	0	0.039	0.036	39.936	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	439	HOH	0	0.035	0.027	38.209	0.000	0.000	0.000	0.000	0.000	0.000
413	A	440	HOH	0	-0.029	-0.025	24.005	0.000	0.000	0.000	0.000	0.000	0.000
414	A	441	HOH	0	-0.032	-0.028	12.657	0.019	0.019	0.000	0.000	0.000	0.000
415	A	442	HOH	0	-0.004	-0.010	18.280	0.000	0.000	0.000	0.000	0.000	0.000
416	A	444	HOH	0	-0.028	-0.018	20.421	0.004	0.004	0.000	0.000	0.000	0.000
417	A	445	HOH	0	-0.038	-0.028	6.342	0.045	0.045	0.000	0.000	0.000	0.000
418	A	447	HOH	0	-0.043	-0.024	27.419	0.001	0.001	0.000	0.000	0.000	0.000
419	A	449	HOH	0	-0.021	-0.010	26.913	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	450	HOH	0	-0.038	-0.023	31.822	0.000	0.000	0.000	0.000	0.000	0.000
421	A	451	HOH	0	0.005	0.002	35.874	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	453	HOH	0	-0.061	-0.045	12.900	0.017	0.017	0.000	0.000	0.000	0.000
423	A	454	HOH	0	-0.014	-0.003	19.479	0.006	0.006	0.000	0.000	0.000	0.000
424	A	455	HOH	0	-0.034	-0.018	38.131	0.001	0.001	0.000	0.000	0.000	0.000
425	A	456	HOH	0	-0.047	-0.034	25.803	0.000	0.000	0.000	0.000	0.000	0.000
426	A	457	HOH	0	0.007	-0.004	15.472	-0.013	-0.013	0.000	0.000	0.000	0.000
427	A	458	HOH	0	-0.036	-0.027	12.177	-0.013	-0.013	0.000	0.000	0.000	0.000
428	A	459	HOH	0	0.046	0.023	29.292	0.001	0.001	0.000	0.000	0.000	0.000
429	A	460	HOH	0	0.002	0.013	30.584	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	461	HOH	0	-0.043	-0.030	19.620	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	462	HOH	0	-0.008	0.000	30.303	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	463	HOH	0	0.029	0.018	5.139	-0.093	-0.086	-0.001	-0.001	-0.005	0.000
433	A	464	HOH	0	-0.041	-0.030	11.186	-0.027	-0.027	0.000	0.000	0.000	0.000
434	A	466	HOH	0	-0.021	-0.012	25.306	0.003	0.003	0.000	0.000	0.000	0.000
435	A	468	HOH	0	-0.057	-0.027	27.378	0.000	0.000	0.000	0.000	0.000	0.000
436	A	469	HOH	0	-0.005	-0.009	11.823	0.020	0.020	0.000	0.000	0.000	0.000
437	A	470	HOH	0	-0.041	-0.030	26.258	0.000	0.000	0.000	0.000	0.000	0.000
438	A	471	HOH	0	-0.009	-0.023	22.465	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	472	HOH	0	-0.027	-0.017	31.258	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	479	HOH	0	-0.010	-0.010	23.475	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	483	HOH	0	0.032	0.025	16.269	0.005	0.005	0.000	0.000	0.000	0.000
442	A	486	HOH	0	-0.030	-0.022	34.857	0.001	0.001	0.000	0.000	0.000	0.000
443	A	489	HOH	0	-0.041	-0.027	36.778	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	491	HOH	0	-0.031	-0.013	22.422	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	492	HOH	0	-0.019	-0.018	25.254	0.000	0.000	0.000	0.000	0.000	0.000
446	A	494	HOH	0	-0.060	-0.044	17.739	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	495	HOH	0	-0.028	-0.020	29.831	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	498	HOH	0	-0.020	-0.011	34.515	0.000	0.000	0.000	0.000	0.000	0.000
449	A	499	HOH	0	-0.035	-0.027	32.666	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	502	HOH	0	-0.003	0.010	29.342	0.001	0.001	0.000	0.000	0.000	0.000
451	A	506	HOH	0	-0.007	-0.015	29.270	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	509	HOH	0	-0.014	0.003	35.095	0.000	0.000	0.000	0.000	0.000	0.000
453	A	513	HOH	0	0.013	0.033	16.389	-0.018	-0.018	0.000	0.000	0.000	0.000
454	A	521	HOH	0	-0.029	-0.021	33.324	0.000	0.000	0.000	0.000	0.000	0.000
455	A	523	HOH	0	0.012	0.005	38.033	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	524	HOH	0	-0.018	-0.021	35.010	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	526	HOH	0	0.024	0.015	40.098	0.000	0.000	0.000	0.000	0.000	0.000
458	A	535	HOH	0	-0.041	-0.027	28.216	0.001	0.001	0.000	0.000	0.000	0.000
459	A	536	HOH	0	0.001	-0.006	28.766	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	537	HOH	0	-0.007	-0.015	28.675	0.000	0.000	0.000	0.000	0.000	0.000
461	A	538	HOH	0	-0.035	-0.029	18.390	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	540	HOH	0	-0.029	-0.020	28.549	0.000	0.000	0.000	0.000	0.000	0.000
463	A	543	HOH	0	0.021	0.025	20.752	0.005	0.005	0.000	0.000	0.000	0.000
464	A	545	HOH	0	-0.053	-0.038	15.752	0.001	0.001	0.000	0.000	0.000	0.000
465	A	546	HOH	0	-0.019	-0.024	14.373	-0.028	-0.028	0.000	0.000	0.000	0.000
466	A	547	HOH	0	-0.037	-0.022	24.036	0.002	0.002	0.000	0.000	0.000	0.000
467	A	548	HOH	0	-0.042	-0.025	20.691	0.002	0.002	0.000	0.000	0.000	0.000
468	A	549	HOH	0	0.016	0.016	29.727	0.000	0.000	0.000	0.000	0.000	0.000
469	A	550	HOH	0	-0.052	-0.035	33.735	0.001	0.001	0.000	0.000	0.000	0.000
470	A	551	HOH	0	-0.028	-0.020	26.677	0.002	0.002	0.000	0.000	0.000	0.000
471	A	553	HOH	0	-0.045	-0.036	23.530	0.003	0.003	0.000	0.000	0.000	0.000
472	A	554	HOH	0	0.037	0.021	23.464	0.000	0.000	0.000	0.000	0.000	0.000
473	A	555	HOH	0	-0.035	-0.024	6.860	-0.094	-0.094	0.000	0.000	0.000	0.000
474	A	556	HOH	0	0.034	0.019	8.557	-0.027	-0.027	0.000	0.000	0.000	0.000
475	A	557	HOH	0	-0.003	0.006	24.108	-0.004	-0.004	0.000	0.000	0.000	0.000
476	A	560	HOH	0	-0.034	-0.032	3.476	0.456	0.627	0.007	-0.080	-0.098	0.000
477	A	563	HOH	0	-0.106	-0.025	1.515	21.302	-8.378	28.753	2.463	-1.536	0.024
478	A	564	HOH	0	-0.011	-0.007	26.438	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	565	HOH	0	0.007	0.005	33.755	0.000	0.000	0.000	0.000	0.000	0.000
480	A	566	HOH	0	-0.032	-0.018	28.392	0.003	0.003	0.000	0.000	0.000	0.000
481	A	567	HOH	0	0.019	0.007	15.310	-0.025	-0.025	0.000	0.000	0.000	0.000
482	A	568	HOH	0	-0.047	-0.033	31.744	0.000	0.000	0.000	0.000	0.000	0.000
483	A	569	HOH	0	0.041	0.029	23.533	0.005	0.005	0.000	0.000	0.000	0.000
484	A	571	HOH	0	-0.034	-0.026	26.930	0.002	0.002	0.000	0.000	0.000	0.000
485	A	572	HOH	0	-0.037	-0.030	26.979	0.002	0.002	0.000	0.000	0.000	0.000
486	A	574	HOH	0	0.029	0.024	20.258	0.001	0.001	0.000	0.000	0.000	0.000
487	A	575	HOH	0	-0.021	-0.014	35.093	0.001	0.001	0.000	0.000	0.000	0.000
488	A	577	HOH	0	-0.032	-0.019	11.581	-0.005	-0.005	0.000	0.000	0.000	0.000
489	A	580	HOH	0	0.032	0.017	7.677	-0.079	-0.079	0.000	0.000	0.000	0.000
490	A	581	HOH	0	-0.015	-0.012	16.892	-0.003	-0.003	0.000	0.000	0.000	0.000
491	A	583	HOH	0	0.034	0.018	31.365	0.001	0.001	0.000	0.000	0.000	0.000
492	A	584	HOH	0	0.016	0.004	31.586	0.000	0.000	0.000	0.000	0.000	0.000
493	A	592	HOH	0	-0.004	-0.012	26.847	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	600	HOH	0	-0.031	-0.046	12.691	-0.016	-0.016	0.000	0.000	0.000	0.000

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