FMO DATABASE

FMODB ID: PK2Q3

Calculation Name: 2QR6-A-Xray32

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QR6

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NSR4

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	563
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-6933830.684383
FMO2-HF: Nuclear repulsion	6777824.737789
FMO2-HF: Total energy	-156005.946594
FMO2-MP2: Total energy	-156457.51627

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:-6:ACE)

Summations of interaction energy for fragment #1(A:-6: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.
0.344	1.72	-0.003	-0.536	-0.837	0

Interaction energy analysis for fragmet #1(A:-6:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / 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].
3	A	-4	LEU	0	0.114	0.049	3.890	0.117	1.098	-0.008	-0.443	-0.529
4	A	-3	TYR	0	-0.009	0.014	3.608	-0.115	0.118	0.006	-0.057	-0.182
5	A	-2	PHE	0	0.056	0.012	4.434	0.056	0.218	-0.001	-0.036	-0.126
6	A	-1	GLN	0	-0.011	0.004	6.723	0.034	0.034	0.000	0.000	0.000
7	A	0	GLY	0	0.077	0.048	8.402	0.123	0.123	0.000	0.000	0.000
8	A	1	MET	0	0.000	-0.003	9.276	0.072	0.072	0.000	0.000	0.000
9	A	2	ARG	1	0.817	0.914	10.834	0.526	0.526	0.000	0.000	0.000
10	A	3	ASP	-1	-0.898	-0.945	12.484	-0.332	-0.332	0.000	0.000	0.000
11	A	4	HIS	0	-0.017	0.000	13.420	0.072	0.072	0.000	0.000	0.000
12	A	5	VAL	0	-0.026	-0.006	15.843	-0.019	-0.019	0.000	0.000	0.000
13	A	6	GLU	-1	-0.748	-0.807	18.388	-0.009	-0.009	0.000	0.000	0.000
14	A	7	ILE	0	-0.104	-0.060	20.016	-0.005	-0.005	0.000	0.000	0.000
15	A	8	GLY	0	0.005	-0.008	23.337	0.000	0.000	0.000	0.000	0.000
16	A	9	ILE	0	0.002	-0.004	23.100	0.002	0.002	0.000	0.000	0.000
17	A	10	GLY	0	-0.045	-0.009	21.675	0.003	0.003	0.000	0.000	0.000
18	A	11	ARG	1	0.944	0.977	22.256	0.013	0.013	0.000	0.000	0.000
19	A	12	GLU	-1	-0.817	-0.914	17.102	-0.029	-0.029	0.000	0.000	0.000
20	A	13	ALA	0	-0.028	-0.003	19.531	0.009	0.009	0.000	0.000	0.000
21	A	14	ARG	1	0.863	0.920	17.000	0.102	0.102	0.000	0.000	0.000
22	A	15	ARG	1	0.917	0.956	18.039	0.135	0.135	0.000	0.000	0.000
23	A	16	THR	0	-0.052	-0.012	19.246	-0.010	-0.010	0.000	0.000	0.000
24	A	17	TYR	0	0.026	0.013	19.007	-0.008	-0.008	0.000	0.000	0.000
25	A	18	SER	0	0.043	0.033	24.222	0.006	0.006	0.000	0.000	0.000
26	A	19	LEU	0	-0.013	-0.022	27.245	-0.010	-0.010	0.000	0.000	0.000
27	A	20	ASP	-1	-0.823	-0.908	29.463	-0.071	-0.071	0.000	0.000	0.000
28	A	21	ASP	-1	-0.811	-0.901	25.752	-0.103	-0.103	0.000	0.000	0.000
29	A	22	ILE	0	-0.040	-0.012	24.090	-0.011	-0.011	0.000	0.000	0.000
30	A	23	SER	0	0.004	-0.013	26.718	0.009	0.009	0.000	0.000	0.000
31	A	24	VAL	0	0.029	0.027	26.821	-0.010	-0.010	0.000	0.000	0.000
32	A	25	VAL	0	-0.013	0.010	25.580	0.008	0.008	0.000	0.000	0.000
33	A	26	SER	0	-0.096	-0.056	28.382	0.000	0.000	0.000	0.000	0.000
34	A	27	SER	0	0.024	0.000	25.838	0.002	0.002	0.000	0.000	0.000
35	A	28	ARG	1	0.879	0.966	28.052	0.089	0.089	0.000	0.000	0.000
36	A	29	ARG	1	0.947	0.973	30.859	0.058	0.058	0.000	0.000	0.000
37	A	30	THR	0	0.020	0.015	34.446	0.000	0.000	0.000	0.000	0.000
38	A	31	ARG	1	0.867	0.943	32.839	0.067	0.067	0.000	0.000	0.000
39	A	32	SER	0	-0.008	-0.002	38.185	-0.001	-0.001	0.000	0.000	0.000
40	A	33	SER	0	0.063	0.004	40.502	0.000	0.000	0.000	0.000	0.000
41	A	34	LYS	1	0.912	0.953	41.527	0.033	0.033	0.000	0.000	0.000
42	A	35	ASP	-1	-0.836	-0.891	40.667	-0.038	-0.038	0.000	0.000	0.000
43	A	36	VAL	0	-0.075	-0.032	37.045	-0.001	-0.001	0.000	0.000	0.000
44	A	37	ASP	-1	-0.809	-0.881	37.951	-0.034	-0.034	0.000	0.000	0.000
45	A	38	THR	0	-0.055	-0.046	37.521	-0.003	-0.003	0.000	0.000	0.000
46	A	39	THR	0	0.019	-0.003	39.151	0.001	0.001	0.000	0.000	0.000
47	A	40	TRP	0	-0.022	-0.004	35.792	-0.003	-0.003	0.000	0.000	0.000
48	A	41	HIS	0	-0.024	-0.007	37.584	0.004	0.004	0.000	0.000	0.000
49	A	42	ILE	0	0.012	0.007	36.675	-0.001	-0.001	0.000	0.000	0.000
50	A	43	ASP	-1	-0.761	-0.879	38.184	-0.010	-0.010	0.000	0.000	0.000
51	A	44	ALA	0	-0.024	-0.016	40.109	-0.001	-0.001	0.000	0.000	0.000
52	A	45	TYR	0	-0.009	0.000	42.483	0.000	0.000	0.000	0.000	0.000
53	A	46	LYS	1	0.926	0.963	41.886	0.024	0.024	0.000	0.000	0.000
54	A	47	PHE	0	0.007	0.019	41.472	0.001	0.001	0.000	0.000	0.000
55	A	48	ASP	-1	-0.797	-0.876	42.397	-0.027	-0.027	0.000	0.000	0.000
56	A	49	LEU	0	-0.010	0.007	41.662	-0.003	-0.003	0.000	0.000	0.000
57	A	50	PRO	0	-0.011	-0.003	36.707	0.002	0.002	0.000	0.000	0.000
58	A	51	PHE	0	-0.002	-0.021	38.076	-0.003	-0.003	0.000	0.000	0.000
59	A	52	MET	0	0.033	0.037	39.518	0.002	0.002	0.000	0.000	0.000
60	A	53	ASN	0	0.033	0.032	41.805	-0.002	-0.002	0.000	0.000	0.000
61	A	54	HIS	0	-0.006	-0.005	40.581	0.002	0.002	0.000	0.000	0.000
62	A	55	PRO	0	0.012	0.023	42.624	0.001	0.001	0.000	0.000	0.000
63	A	56	SER	0	-0.019	-0.049	45.753	0.002	0.002	0.000	0.000	0.000
64	A	57	ASP	-1	-0.688	-0.842	47.807	-0.015	-0.015	0.000	0.000	0.000
65	A	58	ALA	0	-0.025	0.016	49.447	0.000	0.000	0.000	0.000	0.000
66	A	59	LEU	0	-0.023	0.000	46.251	0.000	0.000	0.000	0.000	0.000
67	A	60	ALA	0	0.005	0.002	49.241	0.001	0.001	0.000	0.000	0.000
68	A	61	SER	0	0.071	0.019	51.317	0.001	0.001	0.000	0.000	0.000
69	A	62	PRO	0	0.008	-0.022	54.031	-0.001	-0.001	0.000	0.000	0.000
70	A	63	GLU	-1	-0.780	-0.841	55.320	-0.016	-0.016	0.000	0.000	0.000
71	A	64	PHE	0	0.041	0.028	48.253	-0.001	-0.001	0.000	0.000	0.000
72	A	65	VAL	0	-0.060	-0.025	49.946	-0.001	-0.001	0.000	0.000	0.000
73	A	66	ILE	0	0.007	0.010	51.096	0.000	0.000	0.000	0.000	0.000
74	A	67	GLU	-1	-0.686	-0.786	52.929	-0.020	-0.020	0.000	0.000	0.000
75	A	68	MET	0	-0.072	-0.038	44.373	-0.001	-0.001	0.000	0.000	0.000
76	A	69	GLY	0	-0.022	0.010	48.362	-0.001	-0.001	0.000	0.000	0.000
77	A	70	LYS	1	0.909	0.952	49.819	0.018	0.018	0.000	0.000	0.000
78	A	71	GLN	0	-0.014	-0.009	49.479	-0.002	-0.002	0.000	0.000	0.000
79	A	72	GLY	0	0.014	0.034	47.026	-0.002	-0.002	0.000	0.000	0.000
80	A	73	GLY	0	-0.002	0.004	44.177	-0.001	-0.001	0.000	0.000	0.000
81	A	74	LEU	0	-0.009	-0.004	41.961	0.001	0.001	0.000	0.000	0.000
82	A	75	GLY	0	0.063	0.017	44.936	-0.001	-0.001	0.000	0.000	0.000
83	A	76	VAL	0	-0.056	-0.030	43.170	0.001	0.001	0.000	0.000	0.000
84	A	77	ILE	0	0.041	0.030	46.619	-0.001	-0.001	0.000	0.000	0.000
85	A	78	ASN	0	-0.007	-0.006	47.916	0.001	0.001	0.000	0.000	0.000
86	A	79	ALA	0	0.037	0.018	48.876	0.001	0.001	0.000	0.000	0.000
87	A	80	GLU	-1	-0.748	-0.847	47.856	-0.008	-0.008	0.000	0.000	0.000
88	A	81	GLY	0	0.005	0.022	51.003	0.000	0.000	0.000	0.000	0.000
89	A	82	LEU	0	-0.004	-0.028	52.148	0.001	0.001	0.000	0.000	0.000
90	A	83	TRP	0	-0.014	-0.017	53.729	0.001	0.001	0.000	0.000	0.000
91	A	84	GLY	0	0.051	0.018	56.038	0.000	0.000	0.000	0.000	0.000
92	A	85	ARG	1	0.785	0.919	52.404	0.009	0.009	0.000	0.000	0.000
93	A	86	HIS	0	0.021	0.009	58.362	0.001	0.001	0.000	0.000	0.000
94	A	87	ALA	0	0.043	0.018	61.407	0.000	0.000	0.000	0.000	0.000
95	A	88	ASP	-1	-0.851	-0.904	63.977	-0.011	-0.011	0.000	0.000	0.000
96	A	89	LEU	0	0.048	0.011	56.442	0.000	0.000	0.000	0.000	0.000
97	A	90	ASP	-1	-0.845	-0.924	59.821	-0.014	-0.014	0.000	0.000	0.000
98	A	91	GLU	-1	-0.941	-0.965	61.461	-0.010	-0.010	0.000	0.000	0.000
99	A	92	ALA	0	0.002	-0.009	58.974	0.000	0.000	0.000	0.000	0.000
100	A	93	ILE	0	-0.008	-0.007	55.015	0.000	0.000	0.000	0.000	0.000
101	A	94	ALA	0	0.023	0.014	58.166	-0.001	-0.001	0.000	0.000	0.000
102	A	95	LYS	1	0.912	0.959	60.463	0.010	0.010	0.000	0.000	0.000
103	A	96	VAL	0	0.009	0.025	53.914	0.000	0.000	0.000	0.000	0.000
104	A	97	ILE	0	-0.016	0.009	56.434	0.000	0.000	0.000	0.000	0.000
105	A	98	ALA	0	-0.001	0.001	57.994	0.000	0.000	0.000	0.000	0.000
106	A	99	ALA	0	-0.012	-0.005	57.936	0.000	0.000	0.000	0.000	0.000
107	A	100	TYR	0	-0.112	-0.053	51.656	0.000	0.000	0.000	0.000	0.000
108	A	101	GLU	-1	-0.847	-0.896	56.673	-0.019	-0.019	0.000	0.000	0.000
109	A	102	GLU	-1	-1.012	-1.000	59.176	-0.012	-0.012	0.000	0.000	0.000
110	A	103	GLY	0	-0.057	-0.042	59.390	0.000	0.000	0.000	0.000	0.000
111	A	104	ASP	-1	-0.893	-0.932	54.435	-0.017	-0.017	0.000	0.000	0.000
112	A	105	GLN	0	0.078	0.008	47.968	0.000	0.000	0.000	0.000	0.000
113	A	106	ALA	0	-0.028	0.000	52.536	0.000	0.000	0.000	0.000	0.000
114	A	107	ALA	0	-0.004	0.002	54.232	0.001	0.001	0.000	0.000	0.000
115	A	108	ALA	0	0.058	0.049	53.189	0.001	0.001	0.000	0.000	0.000
116	A	109	THR	0	-0.050	-0.024	50.543	0.000	0.000	0.000	0.000	0.000
117	A	110	ARG	1	0.904	0.969	52.675	0.012	0.012	0.000	0.000	0.000
118	A	111	THR	0	0.049	0.022	55.792	0.001	0.001	0.000	0.000	0.000
119	A	112	LEU	0	0.018	0.001	50.657	0.001	0.001	0.000	0.000	0.000
120	A	113	GLN	0	-0.111	-0.061	50.843	0.001	0.001	0.000	0.000	0.000
121	A	114	GLU	-1	-0.918	-0.958	54.138	-0.009	-0.009	0.000	0.000	0.000
122	A	115	LEU	0	-0.029	-0.009	56.501	0.001	0.001	0.000	0.000	0.000
123	A	116	HIS	0	-0.034	-0.018	51.384	0.000	0.000	0.000	0.000	0.000
124	A	117	ALA	0	-0.045	-0.008	54.808	0.001	0.001	0.000	0.000	0.000
125	A	118	ALA	0	-0.016	0.015	56.573	0.001	0.001	0.000	0.000	0.000
126	A	119	PRO	0	-0.004	-0.004	57.839	0.000	0.000	0.000	0.000	0.000
127	A	120	LEU	0	-0.026	-0.003	53.621	0.000	0.000	0.000	0.000	0.000
128	A	121	ASP	-1	-0.867	-0.924	57.812	-0.005	-0.005	0.000	0.000	0.000
129	A	122	THR	0	0.006	-0.042	56.498	0.000	0.000	0.000	0.000	0.000
130	A	123	GLU	-1	-0.899	-0.922	58.702	-0.005	-0.005	0.000	0.000	0.000
131	A	124	LEU	0	-0.020	0.015	60.501	0.000	0.000	0.000	0.000	0.000
132	A	125	LEU	0	-0.002	-0.011	53.416	-0.001	-0.001	0.000	0.000	0.000
133	A	126	SER	0	-0.023	-0.038	57.069	-0.001	-0.001	0.000	0.000	0.000
134	A	127	GLU	-1	-0.882	-0.914	58.315	-0.008	-0.008	0.000	0.000	0.000
135	A	128	ARG	1	0.870	0.942	57.488	0.010	0.010	0.000	0.000	0.000
136	A	129	ILE	0	0.000	-0.009	52.973	-0.001	-0.001	0.000	0.000	0.000
137	A	130	ALA	0	-0.034	-0.008	55.894	0.000	0.000	0.000	0.000	0.000
138	A	131	GLN	0	0.042	0.041	58.705	0.000	0.000	0.000	0.000	0.000
139	A	132	VAL	0	0.039	0.022	52.474	0.000	0.000	0.000	0.000	0.000
140	A	133	ARG	1	0.872	0.958	55.015	0.008	0.008	0.000	0.000	0.000
141	A	134	ASP	-1	-0.904	-0.954	55.973	-0.009	-0.009	0.000	0.000	0.000
142	A	135	SER	0	-0.049	-0.015	55.695	0.000	0.000	0.000	0.000	0.000
143	A	136	GLY	0	0.005	0.007	55.943	0.000	0.000	0.000	0.000	0.000
144	A	137	GLU	-1	-0.818	-0.886	51.467	-0.018	-0.018	0.000	0.000	0.000
145	A	138	ILE	0	-0.012	-0.003	46.331	0.001	0.001	0.000	0.000	0.000
146	A	139	VAL	0	0.010	0.013	49.474	-0.001	-0.001	0.000	0.000	0.000
147	A	140	ALA	0	-0.015	0.000	44.800	0.001	0.001	0.000	0.000	0.000
148	A	141	VAL	0	0.000	-0.005	46.640	0.000	0.000	0.000	0.000	0.000
149	A	142	ARG	1	0.837	0.924	43.224	0.015	0.015	0.000	0.000	0.000
150	A	143	VAL	0	-0.016	-0.015	44.540	0.001	0.001	0.000	0.000	0.000
151	A	144	SER	0	-0.031	-0.032	43.518	-0.001	-0.001	0.000	0.000	0.000
152	A	145	PRO	0	0.014	-0.023	39.675	0.001	0.001	0.000	0.000	0.000
153	A	146	GLN	0	-0.046	-0.027	42.009	0.001	0.001	0.000	0.000	0.000
154	A	147	ASN	0	-0.020	-0.009	44.723	0.002	0.002	0.000	0.000	0.000
155	A	148	VAL	0	0.017	0.026	42.753	0.000	0.000	0.000	0.000	0.000
156	A	149	ARG	1	0.847	0.890	44.498	-0.004	-0.004	0.000	0.000	0.000
157	A	150	GLU	-1	-0.901	-0.931	47.771	-0.003	-0.003	0.000	0.000	0.000
158	A	151	ILE	0	0.025	0.001	49.408	0.000	0.000	0.000	0.000	0.000
159	A	152	ALA	0	0.016	0.015	46.749	0.000	0.000	0.000	0.000	0.000
160	A	153	PRO	0	0.033	0.010	48.857	0.000	0.000	0.000	0.000	0.000
161	A	154	ILE	0	0.015	0.030	51.646	0.000	0.000	0.000	0.000	0.000
162	A	155	VAL	0	0.039	0.012	49.171	0.000	0.000	0.000	0.000	0.000
163	A	156	ILE	0	0.028	0.028	47.368	-0.001	-0.001	0.000	0.000	0.000
164	A	157	LYS	1	0.876	0.947	51.508	0.004	0.004	0.000	0.000	0.000
165	A	158	ALA	0	-0.051	-0.020	54.879	0.000	0.000	0.000	0.000	0.000
166	A	159	GLY	0	0.010	-0.007	54.097	0.000	0.000	0.000	0.000	0.000
167	A	160	ALA	0	-0.017	0.010	48.640	-0.001	-0.001	0.000	0.000	0.000
168	A	161	ASP	-1	-0.803	-0.878	47.895	-0.010	-0.010	0.000	0.000	0.000
169	A	162	LEU	0	-0.003	0.002	41.661	0.000	0.000	0.000	0.000	0.000
170	A	163	LEU	0	0.008	0.018	43.423	0.000	0.000	0.000	0.000	0.000
171	A	164	VAL	0	-0.004	-0.008	40.193	-0.001	-0.001	0.000	0.000	0.000
172	A	165	ILE	0	0.002	0.008	39.602	0.001	0.001	0.000	0.000	0.000
173	A	166	GLN	0	0.015	0.003	37.864	0.000	0.000	0.000	0.000	0.000
174	A	167	GLY	0	0.036	0.007	38.539	0.001	0.001	0.000	0.000	0.000
175	A	168	THR	0	-0.008	-0.005	36.878	-0.001	-0.001	0.000	0.000	0.000
176	A	169	LEU	0	-0.041	-0.012	30.909	-0.003	-0.003	0.000	0.000	0.000
177	A	170	ILE	0	-0.050	0.009	33.926	0.003	0.003	0.000	0.000	0.000
178	A	171	SER	0	-0.005	-0.024	32.285	-0.003	-0.003	0.000	0.000	0.000
179	A	172	ALA	0	0.019	0.012	32.282	0.000	0.000	0.000	0.000	0.000
180	A	173	GLU	-1	-0.921	-0.959	31.355	0.010	0.010	0.000	0.000	0.000
181	A	174	HIS	0	0.022	0.019	34.562	0.000	0.000	0.000	0.000	0.000
182	A	175	VAL	0	0.009	0.004	35.736	0.002	0.002	0.000	0.000	0.000
183	A	176	ASN	0	0.059	0.043	38.581	-0.002	-0.002	0.000	0.000	0.000
184	A	177	THR	0	-0.053	0.027	42.205	0.002	0.002	0.000	0.000	0.000
185	A	178	GLY	0	0.016	-0.041	45.210	-0.001	-0.001	0.000	0.000	0.000
186	A	179	GLY	0	-0.027	-0.047	45.723	-0.001	-0.001	0.000	0.000	0.000
187	A	180	GLU	-1	-0.844	-0.902	44.764	0.007	0.007	0.000	0.000	0.000
188	A	181	ALA	0	-0.011	0.009	40.948	-0.001	-0.001	0.000	0.000	0.000
189	A	182	LEU	0	-0.007	-0.003	41.290	0.001	0.001	0.000	0.000	0.000
190	A	183	ASN	0	0.030	0.004	35.900	0.001	0.001	0.000	0.000	0.000
191	A	184	LEU	0	0.053	0.034	36.364	-0.001	-0.001	0.000	0.000	0.000
192	A	185	LYS	1	0.930	0.978	34.940	-0.012	-0.012	0.000	0.000	0.000
193	A	186	GLU	-1	-0.952	-0.966	37.953	0.009	0.009	0.000	0.000	0.000
194	A	187	PHE	0	-0.007	-0.012	41.432	-0.001	-0.001	0.000	0.000	0.000
195	A	188	ILE	0	0.024	0.015	37.615	-0.001	-0.001	0.000	0.000	0.000
196	A	189	GLY	0	-0.021	-0.013	40.765	-0.001	-0.001	0.000	0.000	0.000
197	A	190	SER	0	-0.110	-0.057	41.652	0.000	0.000	0.000	0.000	0.000
198	A	191	LEU	0	-0.054	-0.019	43.660	-0.001	-0.001	0.000	0.000	0.000
199	A	192	ASP	-1	-0.899	-0.940	45.091	-0.001	-0.001	0.000	0.000	0.000
200	A	193	VAL	0	-0.031	-0.009	44.945	-0.001	-0.001	0.000	0.000	0.000
201	A	194	PRO	0	-0.018	0.009	40.866	0.001	0.001	0.000	0.000	0.000
202	A	195	VAL	0	0.003	-0.005	38.748	0.000	0.000	0.000	0.000	0.000
203	A	196	ILE	0	-0.022	-0.011	36.527	-0.001	-0.001	0.000	0.000	0.000
204	A	197	ALA	0	0.016	0.000	35.427	0.001	0.001	0.000	0.000	0.000
205	A	198	GLY	0	0.020	0.017	34.284	-0.003	-0.003	0.000	0.000	0.000
206	A	199	GLY	0	0.008	0.014	33.979	0.002	0.002	0.000	0.000	0.000
207	A	200	VAL	0	-0.023	-0.013	28.161	0.003	0.003	0.000	0.000	0.000
208	A	201	ASN	0	0.039	0.001	27.587	-0.006	-0.006	0.000	0.000	0.000
209	A	202	ASP	-1	-0.813	-0.866	23.750	-0.023	-0.023	0.000	0.000	0.000
210	A	203	TYR	0	-0.039	-0.044	19.390	0.008	0.008	0.000	0.000	0.000
211	A	204	THR	0	0.017	0.007	21.966	0.008	0.008	0.000	0.000	0.000
212	A	205	THR	0	-0.045	-0.032	23.977	0.006	0.006	0.000	0.000	0.000
213	A	206	ALA	0	0.003	0.003	25.493	0.001	0.001	0.000	0.000	0.000
214	A	207	LEU	0	0.016	0.013	22.524	0.001	0.001	0.000	0.000	0.000
215	A	208	HIS	0	-0.006	-0.018	26.195	0.002	0.002	0.000	0.000	0.000
216	A	209	MET	0	0.022	0.025	28.988	0.002	0.002	0.000	0.000	0.000
217	A	210	MET	0	-0.040	0.010	26.510	0.001	0.001	0.000	0.000	0.000
218	A	211	ARG	1	0.817	0.891	24.332	-0.021	-0.021	0.000	0.000	0.000
219	A	212	THR	0	-0.038	-0.029	31.426	0.002	0.002	0.000	0.000	0.000
220	A	213	GLY	0	0.053	0.033	34.098	0.001	0.001	0.000	0.000	0.000
221	A	214	ALA	0	0.018	0.035	34.151	-0.001	-0.001	0.000	0.000	0.000
222	A	215	VAL	0	0.033	0.027	34.357	0.000	0.000	0.000	0.000	0.000
223	A	216	GLY	0	0.019	0.009	33.734	-0.003	-0.003	0.000	0.000	0.000
224	A	217	ILE	0	-0.034	-0.015	29.872	0.003	0.003	0.000	0.000	0.000
225	A	218	ILE	0	0.014	0.005	32.460	-0.004	-0.004	0.000	0.000	0.000
226	A	219	VAL	0	-0.001	-0.005	28.054	0.002	0.002	0.000	0.000	0.000
227	A	220	GLY	0	0.053	0.024	31.161	-0.002	-0.002	0.000	0.000	0.000
228	A	221	GLY	0	-0.039	-0.017	32.608	0.004	0.004	0.000	0.000	0.000
229	A	222	GLY	0	0.006	0.022	35.802	0.003	0.003	0.000	0.000	0.000
230	A	223	GLU	-1	-0.790	-0.880	37.365	-0.039	-0.039	0.000	0.000	0.000
231	A	224	ASN	0	-0.046	-0.036	36.323	0.002	0.002	0.000	0.000	0.000
232	A	225	THR	0	0.017	0.009	39.112	-0.002	-0.002	0.000	0.000	0.000
233	A	226	ASN	0	0.053	0.026	35.362	0.003	0.003	0.000	0.000	0.000
234	A	227	SER	0	-0.010	-0.005	33.782	0.002	0.002	0.000	0.000	0.000
235	A	228	LEU	0	-0.022	-0.021	35.553	0.001	0.001	0.000	0.000	0.000
236	A	229	ALA	0	-0.054	-0.022	38.681	0.002	0.002	0.000	0.000	0.000
237	A	230	LEU	0	-0.058	-0.049	35.918	0.002	0.002	0.000	0.000	0.000
238	A	231	GLY	0	0.016	0.042	33.883	0.001	0.001	0.000	0.000	0.000
239	A	232	MET	0	-0.077	-0.039	30.851	0.000	0.000	0.000	0.000	0.000
240	A	233	GLU	-1	-0.809	-0.894	30.373	-0.051	-0.051	0.000	0.000	0.000
241	A	234	VAL	0	-0.037	-0.004	28.343	-0.003	-0.003	0.000	0.000	0.000
242	A	235	SER	0	0.054	0.035	25.197	0.001	0.001	0.000	0.000	0.000
243	A	236	MET	0	0.012	-0.008	26.118	-0.004	-0.004	0.000	0.000	0.000
244	A	237	ALA	0	0.038	0.025	24.652	0.000	0.000	0.000	0.000	0.000
245	A	238	THR	0	-0.043	-0.024	20.562	-0.005	-0.005	0.000	0.000	0.000
246	A	239	ALA	0	0.029	0.027	22.602	0.001	0.001	0.000	0.000	0.000
247	A	240	ILE	0	-0.016	0.008	24.941	0.004	0.004	0.000	0.000	0.000
248	A	241	ALA	0	0.014	0.018	20.483	0.003	0.003	0.000	0.000	0.000
249	A	242	ASP	-1	-0.740	-0.837	19.681	-0.093	-0.093	0.000	0.000	0.000
250	A	243	VAL	0	0.028	0.003	21.347	0.009	0.009	0.000	0.000	0.000
251	A	244	ALA	0	0.000	-0.003	22.818	0.007	0.007	0.000	0.000	0.000
252	A	245	ALA	0	-0.055	-0.023	18.416	0.003	0.003	0.000	0.000	0.000
253	A	246	ALA	0	0.026	0.013	20.418	0.010	0.010	0.000	0.000	0.000
254	A	247	ARG	1	0.872	0.921	22.701	0.063	0.063	0.000	0.000	0.000
255	A	248	ARG	1	0.853	0.928	16.210	0.077	0.077	0.000	0.000	0.000
256	A	249	ASP	-1	-0.737	-0.840	18.818	-0.016	-0.016	0.000	0.000	0.000
257	A	250	TYR	0	0.028	0.002	21.697	0.008	0.008	0.000	0.000	0.000
258	A	251	LEU	0	-0.033	0.000	24.979	0.003	0.003	0.000	0.000	0.000
259	A	252	ASP	-1	-0.919	-0.960	21.581	0.016	0.016	0.000	0.000	0.000
260	A	253	GLU	-1	-0.771	-0.828	24.178	0.024	0.024	0.000	0.000	0.000
261	A	254	THR	0	-0.051	-0.024	25.485	0.003	0.003	0.000	0.000	0.000
262	A	255	GLY	0	-0.023	0.001	27.548	0.000	0.000	0.000	0.000	0.000
263	A	256	GLY	0	-0.020	-0.013	28.658	-0.002	-0.002	0.000	0.000	0.000
264	A	257	ARG	1	0.816	0.912	30.044	0.004	0.004	0.000	0.000	0.000
265	A	258	TYR	0	-0.006	-0.027	28.074	-0.004	-0.004	0.000	0.000	0.000
266	A	259	VAL	0	-0.018	0.031	29.735	0.001	0.001	0.000	0.000	0.000
267	A	260	HIS	0	-0.026	-0.019	30.010	-0.006	-0.006	0.000	0.000	0.000
268	A	261	ILE	0	-0.035	-0.004	26.496	0.002	0.002	0.000	0.000	0.000
269	A	262	ILE	0	0.014	0.007	30.758	-0.003	-0.003	0.000	0.000	0.000
270	A	263	ALA	0	-0.004	0.001	31.402	0.001	0.001	0.000	0.000	0.000
271	A	264	ASP	-1	-0.698	-0.852	33.068	-0.031	-0.031	0.000	0.000	0.000
272	A	265	GLY	0	0.040	0.022	34.470	0.002	0.002	0.000	0.000	0.000
273	A	266	SER	0	-0.027	-0.014	32.815	-0.005	-0.005	0.000	0.000	0.000
274	A	267	ILE	0	-0.087	-0.037	34.260	-0.004	-0.004	0.000	0.000	0.000
275	A	268	GLU	-1	-0.775	-0.866	36.921	-0.037	-0.037	0.000	0.000	0.000
276	A	269	ASN	0	0.036	0.022	37.626	0.000	0.000	0.000	0.000	0.000
277	A	270	SER	0	-0.015	-0.049	38.043	-0.003	-0.003	0.000	0.000	0.000
278	A	271	GLY	0	-0.035	-0.009	35.650	-0.002	-0.002	0.000	0.000	0.000
279	A	272	ASP	-1	-0.715	-0.847	33.614	-0.065	-0.065	0.000	0.000	0.000
280	A	273	VAL	0	0.024	0.019	33.152	-0.003	-0.003	0.000	0.000	0.000
281	A	274	VAL	0	-0.064	-0.039	31.723	-0.003	-0.003	0.000	0.000	0.000
282	A	275	LYS	1	0.812	0.905	29.334	0.078	0.078	0.000	0.000	0.000
283	A	276	ALA	0	0.072	0.039	28.524	-0.006	-0.006	0.000	0.000	0.000
284	A	277	ILE	0	-0.007	-0.004	28.876	-0.002	-0.002	0.000	0.000	0.000
285	A	278	ALA	0	-0.069	-0.032	26.638	-0.003	-0.003	0.000	0.000	0.000
286	A	279	CYS	0	-0.023	-0.003	24.323	-0.012	-0.012	0.000	0.000	0.000
287	A	280	GLY	0	-0.008	-0.008	24.137	-0.004	-0.004	0.000	0.000	0.000
288	A	281	ALA	0	0.002	0.029	26.060	0.006	0.006	0.000	0.000	0.000
289	A	282	ASP	-1	-0.759	-0.850	29.643	-0.050	-0.050	0.000	0.000	0.000
290	A	283	ALA	0	0.036	0.023	32.173	0.001	0.001	0.000	0.000	0.000
291	A	284	VAL	0	-0.066	-0.035	33.946	-0.003	-0.003	0.000	0.000	0.000
292	A	285	VAL	0	0.018	0.023	36.232	0.002	0.002	0.000	0.000	0.000
293	A	286	LEU	0	-0.017	0.008	38.659	-0.003	-0.003	0.000	0.000	0.000
294	A	287	GLY	0	0.032	-0.008	41.354	0.003	0.003	0.000	0.000	0.000
295	A	288	SER	0	0.055	0.038	42.630	0.001	0.001	0.000	0.000	0.000
296	A	289	PRO	0	0.005	0.027	41.732	0.001	0.001	0.000	0.000	0.000
297	A	290	LEU	0	-0.003	-0.014	44.804	0.001	0.001	0.000	0.000	0.000
298	A	291	ALA	0	-0.002	0.001	47.330	0.001	0.001	0.000	0.000	0.000
299	A	292	ARG	1	0.757	0.884	48.744	0.030	0.030	0.000	0.000	0.000
300	A	293	ALA	0	-0.019	0.000	50.841	0.000	0.000	0.000	0.000	0.000
301	A	294	GLU	-1	-0.917	-0.953	52.578	-0.018	-0.018	0.000	0.000	0.000
302	A	295	GLU	-1	-0.719	-0.842	54.079	-0.020	-0.020	0.000	0.000	0.000
303	A	296	ALA	0	-0.071	-0.009	51.834	0.001	0.001	0.000	0.000	0.000
304	A	297	ALA	0	0.026	0.007	53.510	0.000	0.000	0.000	0.000	0.000
305	A	298	GLY	0	-0.032	-0.017	53.728	0.001	0.001	0.000	0.000	0.000
306	A	299	LYS	1	0.903	0.958	54.727	0.015	0.015	0.000	0.000	0.000
307	A	300	GLY	0	0.141	0.085	52.762	0.000	0.000	0.000	0.000	0.000
308	A	301	TYR	0	-0.072	-0.060	51.598	-0.001	-0.001	0.000	0.000	0.000
309	A	302	PHE	0	-0.027	-0.018	43.740	0.000	0.000	0.000	0.000	0.000
310	A	303	TRP	0	0.047	0.013	47.009	0.000	0.000	0.000	0.000	0.000
311	A	304	PRO	0	0.008	0.071	43.199	0.001	0.001	0.000	0.000	0.000
312	A	305	ALA	0	0.075	0.002	45.214	0.001	0.001	0.000	0.000	0.000
313	A	306	VAL	0	-0.074	-0.036	41.874	0.001	0.001	0.000	0.000	0.000
314	A	307	ALA	0	0.029	0.021	44.996	0.001	0.001	0.000	0.000	0.000
315	A	308	ALA	0	0.058	0.033	47.407	0.001	0.001	0.000	0.000	0.000
316	A	309	HIS	0	-0.008	0.015	45.858	0.001	0.001	0.000	0.000	0.000
317	A	310	PRO	0	0.063	0.032	48.613	0.000	0.000	0.000	0.000	0.000
318	A	311	ARG	1	0.904	0.946	48.763	0.006	0.006	0.000	0.000	0.000
319	A	312	PHE	0	-0.026	-0.011	41.297	0.000	0.000	0.000	0.000	0.000
320	A	313	PRO	0	0.028	0.046	45.025	0.000	0.000	0.000	0.000	0.000
321	A	314	ARG	1	0.806	0.882	39.027	0.017	0.017	0.000	0.000	0.000
322	A	315	GLY	0	0.055	0.021	42.169	-0.002	-0.002	0.000	0.000	0.000
323	A	316	VAL	0	-0.036	-0.003	44.467	0.001	0.001	0.000	0.000	0.000
324	A	317	VAL	0	0.016	0.003	46.776	-0.001	-0.001	0.000	0.000	0.000
325	A	318	THR	0	0.003	0.030	45.271	-0.001	-0.001	0.000	0.000	0.000
326	A	319	GLU	-1	-0.833	-0.917	48.692	-0.021	-0.021	0.000	0.000	0.000
327	A	320	SER	0	-0.034	-0.028	49.279	-0.002	-0.002	0.000	0.000	0.000
328	A	321	VAL	0	0.043	0.031	47.667	0.001	0.001	0.000	0.000	0.000
329	A	322	ASP	-1	-0.867	-0.964	49.776	-0.025	-0.025	0.000	0.000	0.000
330	A	323	LEU	0	-0.031	-0.006	51.623	0.000	0.000	0.000	0.000	0.000
331	A	324	ASP	-1	-0.795	-0.907	54.275	-0.028	-0.028	0.000	0.000	0.000
332	A	325	GLU	-1	-1.017	-1.002	56.577	-0.021	-0.021	0.000	0.000	0.000
333	A	326	ALA	0	-0.049	-0.021	58.471	0.001	0.001	0.000	0.000	0.000
334	A	327	ALA	0	0.049	0.053	55.719	-0.001	-0.001	0.000	0.000	0.000
335	A	328	PRO	0	-0.054	0.014	52.027	0.001	0.001	0.000	0.000	0.000
336	A	329	SER	0	0.062	0.011	54.343	0.000	0.000	0.000	0.000	0.000
337	A	330	LEU	0	0.010	-0.016	48.286	-0.002	-0.002	0.000	0.000	0.000
338	A	331	GLU	-1	-0.882	-0.923	49.976	-0.024	-0.024	0.000	0.000	0.000
339	A	332	GLN	0	-0.012	0.024	50.422	0.000	0.000	0.000	0.000	0.000
340	A	333	ILE	0	0.001	0.002	46.472	-0.002	-0.002	0.000	0.000	0.000
341	A	334	LEU	0	-0.010	-0.016	44.663	-0.003	-0.003	0.000	0.000	0.000
342	A	335	HIS	1	0.794	0.858	45.683	0.026	0.026	0.000	0.000	0.000
343	A	336	GLY	0	-0.036	-0.002	48.146	-0.001	-0.001	0.000	0.000	0.000
344	A	337	PRO	0	-0.027	-0.023	49.854	0.001	0.001	0.000	0.000	0.000
345	A	338	SER	0	-0.003	-0.001	47.164	0.001	0.001	0.000	0.000	0.000
346	A	339	THR	0	0.023	0.009	49.876	0.000	0.000	0.000	0.000	0.000
347	A	340	MET	0	-0.026	0.019	48.455	-0.001	-0.001	0.000	0.000	0.000
348	A	341	PRO	0	-0.086	-0.044	45.861	-0.001	-0.001	0.000	0.000	0.000
349	A	342	TRP	0	0.017	-0.007	43.550	-0.003	-0.003	0.000	0.000	0.000
350	A	343	GLY	0	0.011	0.014	41.582	-0.001	-0.001	0.000	0.000	0.000
351	A	344	VAL	0	0.059	0.035	42.202	-0.001	-0.001	0.000	0.000	0.000
352	A	345	GLU	-1	-0.701	-0.838	44.716	-0.028	-0.028	0.000	0.000	0.000
353	A	346	ASN	0	-0.018	-0.001	45.299	-0.003	-0.003	0.000	0.000	0.000
354	A	347	PHE	0	0.020	0.013	40.108	-0.003	-0.003	0.000	0.000	0.000
355	A	348	GLU	-1	-0.838	-0.880	41.106	-0.036	-0.036	0.000	0.000	0.000
356	A	349	GLY	0	0.026	0.005	41.520	-0.002	-0.002	0.000	0.000	0.000
357	A	350	GLY	0	-0.043	-0.027	40.553	-0.002	-0.002	0.000	0.000	0.000
358	A	351	LEU	0	0.041	0.028	35.070	-0.004	-0.004	0.000	0.000	0.000
359	A	352	LYS	1	0.868	0.935	36.950	0.035	0.035	0.000	0.000	0.000
360	A	353	ARG	1	0.934	0.954	38.410	0.041	0.041	0.000	0.000	0.000
361	A	354	ALA	0	0.000	0.021	34.406	-0.003	-0.003	0.000	0.000	0.000
362	A	355	LEU	0	0.013	0.008	32.970	-0.005	-0.005	0.000	0.000	0.000
363	A	356	ALA	0	0.038	0.035	34.016	-0.003	-0.003	0.000	0.000	0.000
364	A	357	LYS	1	0.935	0.971	33.523	0.076	0.076	0.000	0.000	0.000
365	A	358	CYS	0	-0.057	-0.012	30.309	-0.005	-0.005	0.000	0.000	0.000
366	A	359	GLY	0	-0.002	0.007	30.840	-0.006	-0.006	0.000	0.000	0.000
367	A	360	TYR	0	-0.089	-0.058	26.070	-0.001	-0.001	0.000	0.000	0.000
368	A	361	THR	0	-0.010	-0.029	32.886	0.001	0.001	0.000	0.000	0.000
369	A	362	ASP	-1	-0.772	-0.861	32.314	-0.053	-0.053	0.000	0.000	0.000
370	A	363	LEU	0	0.051	0.020	32.377	-0.006	-0.006	0.000	0.000	0.000
371	A	364	LYS	1	0.897	0.972	26.186	0.053	0.053	0.000	0.000	0.000
372	A	365	SER	0	-0.091	-0.062	27.925	-0.009	-0.009	0.000	0.000	0.000
373	A	366	PHE	0	0.039	0.003	27.238	-0.010	-0.010	0.000	0.000	0.000
374	A	367	GLN	0	0.010	0.019	25.235	-0.011	-0.011	0.000	0.000	0.000
375	A	368	LYS	1	0.850	0.946	20.439	0.104	0.104	0.000	0.000	0.000
376	A	369	VAL	0	-0.016	0.016	23.310	-0.013	-0.013	0.000	0.000	0.000
377	A	370	SER	0	0.000	-0.001	22.699	-0.015	-0.015	0.000	0.000	0.000
378	A	371	LEU	0	0.030	0.007	21.890	0.015	0.015	0.000	0.000	0.000
379	A	372	HIS	0	-0.094	-0.048	22.466	-0.010	-0.010	0.000	0.000	0.000
380	A	373	VAL	0	-0.007	-0.005	20.713	0.005	0.005	0.000	0.000	0.000
381	A	374	ASN	-1	-0.934	-0.972	23.992	-0.132	-0.132	0.000	0.000	0.000
382	A	375	HOH	0	-0.074	-0.059	20.039	-0.005	-0.005	0.000	0.000	0.000
383	A	376	HOH	0	-0.020	-0.013	39.979	0.001	0.001	0.000	0.000	0.000
384	A	377	HOH	0	0.003	-0.002	42.382	-0.001	-0.001	0.000	0.000	0.000
385	A	379	HOH	0	0.019	0.010	32.200	-0.002	-0.002	0.000	0.000	0.000
386	A	380	HOH	0	-0.003	-0.007	21.098	0.005	0.005	0.000	0.000	0.000
387	A	381	HOH	0	0.030	0.017	45.002	-0.001	-0.001	0.000	0.000	0.000
388	A	382	HOH	0	0.013	0.000	22.102	0.002	0.002	0.000	0.000	0.000
389	A	383	HOH	0	0.021	-0.004	36.108	-0.001	-0.001	0.000	0.000	0.000
390	A	384	HOH	0	-0.014	-0.018	27.182	-0.001	-0.001	0.000	0.000	0.000
391	A	386	HOH	0	-0.011	-0.014	35.853	0.001	0.001	0.000	0.000	0.000
392	A	388	HOH	0	-0.042	-0.038	52.331	0.000	0.000	0.000	0.000	0.000
393	A	389	HOH	0	-0.038	-0.025	22.144	0.001	0.001	0.000	0.000	0.000
394	A	390	HOH	0	-0.015	0.008	56.583	0.000	0.000	0.000	0.000	0.000
395	A	392	HOH	0	-0.041	-0.020	34.944	-0.001	-0.001	0.000	0.000	0.000
396	A	393	HOH	0	-0.060	-0.047	22.707	-0.001	-0.001	0.000	0.000	0.000
397	A	394	HOH	0	-0.005	-0.013	26.309	-0.003	-0.003	0.000	0.000	0.000
398	A	395	HOH	0	0.011	0.009	45.532	0.000	0.000	0.000	0.000	0.000
399	A	396	HOH	0	0.006	-0.001	40.792	0.000	0.000	0.000	0.000	0.000
400	A	397	HOH	0	-0.060	-0.035	46.466	0.000	0.000	0.000	0.000	0.000
401	A	398	HOH	0	-0.032	-0.014	32.559	0.001	0.001	0.000	0.000	0.000
402	A	399	HOH	0	-0.022	-0.028	54.542	0.000	0.000	0.000	0.000	0.000
403	A	400	HOH	0	-0.043	-0.034	20.656	0.002	0.002	0.000	0.000	0.000
404	A	401	HOH	0	0.006	0.004	23.752	-0.002	-0.002	0.000	0.000	0.000
405	A	402	HOH	0	-0.007	-0.005	34.202	0.001	0.001	0.000	0.000	0.000
406	A	403	HOH	0	0.010	0.000	32.043	-0.002	-0.002	0.000	0.000	0.000
407	A	404	HOH	0	-0.059	-0.041	52.360	0.000	0.000	0.000	0.000	0.000
408	A	406	HOH	0	-0.008	-0.004	36.229	0.001	0.001	0.000	0.000	0.000
409	A	407	HOH	0	-0.033	-0.029	48.025	-0.001	-0.001	0.000	0.000	0.000
410	A	411	HOH	0	0.027	0.010	44.567	0.000	0.000	0.000	0.000	0.000
411	A	412	HOH	0	-0.038	-0.031	46.759	0.000	0.000	0.000	0.000	0.000
412	A	413	HOH	0	-0.033	-0.035	26.995	0.001	0.001	0.000	0.000	0.000
413	A	414	HOH	0	0.003	-0.006	28.500	-0.002	-0.002	0.000	0.000	0.000
414	A	415	HOH	0	-0.029	-0.028	35.987	0.000	0.000	0.000	0.000	0.000
415	A	416	HOH	0	-0.031	-0.026	61.755	0.000	0.000	0.000	0.000	0.000
416	A	417	HOH	0	0.007	-0.002	31.648	0.002	0.002	0.000	0.000	0.000
417	A	418	HOH	0	0.006	0.000	42.313	0.001	0.001	0.000	0.000	0.000
418	A	420	HOH	0	-0.002	-0.012	38.487	-0.001	-0.001	0.000	0.000	0.000
419	A	421	HOH	0	0.017	0.015	21.338	0.004	0.004	0.000	0.000	0.000
420	A	422	HOH	0	-0.014	-0.010	51.037	0.000	0.000	0.000	0.000	0.000
421	A	423	HOH	0	-0.090	-0.086	33.497	0.001	0.001	0.000	0.000	0.000
422	A	424	HOH	0	-0.012	-0.005	28.532	0.002	0.002	0.000	0.000	0.000
423	A	425	HOH	0	0.035	0.022	32.993	0.000	0.000	0.000	0.000	0.000
424	A	426	HOH	0	-0.031	-0.029	53.834	0.000	0.000	0.000	0.000	0.000
425	A	427	HOH	0	0.015	0.010	34.209	-0.001	-0.001	0.000	0.000	0.000
426	A	432	HOH	0	-0.044	-0.038	51.937	0.000	0.000	0.000	0.000	0.000
427	A	433	HOH	0	0.012	0.017	30.595	0.001	0.001	0.000	0.000	0.000
428	A	434	HOH	0	-0.055	-0.044	51.038	0.000	0.000	0.000	0.000	0.000
429	A	436	HOH	0	0.021	0.004	42.048	0.001	0.001	0.000	0.000	0.000
430	A	437	HOH	0	-0.011	-0.014	28.757	-0.001	-0.001	0.000	0.000	0.000
431	A	439	HOH	0	-0.006	-0.013	48.805	0.000	0.000	0.000	0.000	0.000
432	A	441	HOH	0	-0.014	-0.019	44.278	0.000	0.000	0.000	0.000	0.000
433	A	442	HOH	0	-0.014	-0.006	31.062	-0.002	-0.002	0.000	0.000	0.000
434	A	443	HOH	0	-0.006	-0.007	41.556	0.000	0.000	0.000	0.000	0.000
435	A	445	HOH	0	-0.029	-0.026	33.251	-0.001	-0.001	0.000	0.000	0.000
436	A	446	HOH	0	0.026	0.005	51.440	0.000	0.000	0.000	0.000	0.000
437	A	447	HOH	0	-0.020	-0.018	59.072	0.000	0.000	0.000	0.000	0.000
438	A	448	HOH	0	0.030	0.014	33.990	0.002	0.002	0.000	0.000	0.000
439	A	449	HOH	0	-0.046	-0.045	45.508	0.000	0.000	0.000	0.000	0.000
440	A	450	HOH	0	-0.021	-0.031	46.923	0.000	0.000	0.000	0.000	0.000
441	A	451	HOH	0	0.005	0.011	29.480	0.001	0.001	0.000	0.000	0.000
442	A	452	HOH	0	-0.012	-0.012	29.912	0.001	0.001	0.000	0.000	0.000
443	A	453	HOH	0	0.001	0.012	56.657	0.000	0.000	0.000	0.000	0.000
444	A	454	HOH	0	0.016	0.007	49.782	0.000	0.000	0.000	0.000	0.000
445	A	458	HOH	0	0.001	-0.006	35.146	0.001	0.001	0.000	0.000	0.000
446	A	459	HOH	0	-0.006	-0.010	43.497	0.000	0.000	0.000	0.000	0.000
447	A	460	HOH	0	-0.042	-0.022	52.655	0.000	0.000	0.000	0.000	0.000
448	A	461	HOH	0	-0.011	-0.014	30.000	0.002	0.002	0.000	0.000	0.000
449	A	463	HOH	0	-0.036	-0.042	61.037	0.000	0.000	0.000	0.000	0.000
450	A	464	HOH	0	-0.012	-0.005	32.003	0.002	0.002	0.000	0.000	0.000
451	A	465	HOH	0	-0.017	-0.021	25.789	-0.001	-0.001	0.000	0.000	0.000
452	A	466	HOH	0	-0.024	-0.021	44.945	0.000	0.000	0.000	0.000	0.000
453	A	467	HOH	0	0.017	0.020	60.367	0.000	0.000	0.000	0.000	0.000
454	A	468	HOH	0	-0.025	-0.020	56.513	0.000	0.000	0.000	0.000	0.000
455	A	469	HOH	0	-0.019	-0.001	48.956	0.000	0.000	0.000	0.000	0.000
456	A	470	HOH	0	-0.041	-0.046	43.655	0.000	0.000	0.000	0.000	0.000
457	A	471	HOH	0	0.002	-0.009	55.629	0.000	0.000	0.000	0.000	0.000
458	A	472	HOH	0	-0.036	-0.021	20.033	0.001	0.001	0.000	0.000	0.000
459	A	473	HOH	0	-0.039	-0.035	33.226	-0.002	-0.002	0.000	0.000	0.000
460	A	475	HOH	0	-0.010	-0.016	51.905	0.000	0.000	0.000	0.000	0.000
461	A	476	HOH	0	-0.039	-0.037	37.803	0.000	0.000	0.000	0.000	0.000
462	A	478	HOH	0	-0.064	-0.041	55.618	0.000	0.000	0.000	0.000	0.000
463	A	480	HOH	0	-0.023	-0.050	28.084	-0.002	-0.002	0.000	0.000	0.000
464	A	481	HOH	0	-0.048	-0.028	57.167	0.000	0.000	0.000	0.000	0.000
465	A	482	HOH	0	-0.041	-0.033	52.967	0.000	0.000	0.000	0.000	0.000
466	A	483	HOH	0	0.003	0.006	42.639	0.000	0.000	0.000	0.000	0.000
467	A	484	HOH	0	0.004	-0.003	49.936	0.000	0.000	0.000	0.000	0.000
468	A	485	HOH	0	-0.049	-0.029	44.517	0.000	0.000	0.000	0.000	0.000
469	A	486	HOH	0	-0.032	-0.023	16.490	-0.003	-0.003	0.000	0.000	0.000
470	A	488	HOH	0	-0.038	-0.021	19.110	-0.001	-0.001	0.000	0.000	0.000
471	A	490	HOH	0	-0.017	-0.023	57.178	0.000	0.000	0.000	0.000	0.000
472	A	492	HOH	0	0.026	0.018	56.750	0.000	0.000	0.000	0.000	0.000
473	A	493	HOH	0	-0.055	-0.044	39.813	0.001	0.001	0.000	0.000	0.000
474	A	495	HOH	0	-0.025	-0.025	19.681	0.005	0.005	0.000	0.000	0.000
475	A	496	HOH	0	-0.032	-0.023	61.707	0.000	0.000	0.000	0.000	0.000
476	A	499	HOH	0	-0.002	-0.004	62.276	0.000	0.000	0.000	0.000	0.000
477	A	501	HOH	0	-0.001	-0.005	20.176	0.003	0.003	0.000	0.000	0.000
478	A	502	HOH	0	-0.025	-0.016	22.373	-0.004	-0.004	0.000	0.000	0.000
479	A	503	HOH	0	-0.046	-0.025	40.098	0.001	0.001	0.000	0.000	0.000
480	A	504	HOH	0	0.030	0.020	35.694	0.000	0.000	0.000	0.000	0.000
481	A	506	HOH	0	0.000	0.003	49.954	0.000	0.000	0.000	0.000	0.000
482	A	508	HOH	0	-0.011	-0.014	31.534	0.001	0.001	0.000	0.000	0.000
483	A	510	HOH	0	-0.056	-0.039	24.820	0.000	0.000	0.000	0.000	0.000
484	A	513	HOH	0	-0.039	-0.033	20.449	-0.006	-0.006	0.000	0.000	0.000
485	A	514	HOH	0	-0.008	-0.012	43.498	0.000	0.000	0.000	0.000	0.000
486	A	515	HOH	0	-0.016	-0.016	48.547	0.000	0.000	0.000	0.000	0.000
487	A	517	HOH	0	-0.035	-0.022	63.892	0.000	0.000	0.000	0.000	0.000
488	A	518	HOH	0	-0.047	-0.047	58.223	0.000	0.000	0.000	0.000	0.000
489	A	519	HOH	0	-0.062	-0.062	60.955	0.000	0.000	0.000	0.000	0.000
490	A	521	HOH	0	-0.030	-0.021	53.878	0.000	0.000	0.000	0.000	0.000
491	A	523	HOH	0	-0.065	-0.035	55.146	0.000	0.000	0.000	0.000	0.000
492	A	524	HOH	0	-0.036	-0.033	61.335	0.000	0.000	0.000	0.000	0.000
493	A	525	HOH	0	-0.053	-0.073	33.992	0.001	0.001	0.000	0.000	0.000
494	A	526	HOH	0	-0.049	-0.028	63.977	0.000	0.000	0.000	0.000	0.000
495	A	527	HOH	0	-0.015	-0.013	58.323	0.000	0.000	0.000	0.000	0.000
496	A	530	HOH	0	-0.022	-0.021	33.879	0.001	0.001	0.000	0.000	0.000
497	A	531	HOH	0	-0.012	-0.016	32.368	0.000	0.000	0.000	0.000	0.000
498	A	533	HOH	0	0.020	0.008	30.780	-0.002	-0.002	0.000	0.000	0.000
499	A	534	HOH	0	-0.037	-0.036	47.112	0.000	0.000	0.000	0.000	0.000
500	A	535	HOH	0	-0.018	-0.016	39.082	0.001	0.001	0.000	0.000	0.000
501	A	536	HOH	0	-0.021	-0.041	49.163	0.000	0.000	0.000	0.000	0.000
502	A	538	HOH	0	-0.018	-0.005	26.632	0.001	0.001	0.000	0.000	0.000
503	A	539	HOH	0	-0.023	-0.019	22.986	-0.001	-0.001	0.000	0.000	0.000
504	A	540	HOH	0	-0.058	-0.050	52.576	0.000	0.000	0.000	0.000	0.000
505	A	542	HOH	0	-0.019	-0.011	60.018	0.000	0.000	0.000	0.000	0.000
506	A	544	HOH	0	-0.043	-0.024	24.087	0.003	0.003	0.000	0.000	0.000
507	A	545	HOH	0	0.018	0.036	35.209	0.000	0.000	0.000	0.000	0.000
508	A	546	HOH	0	-0.018	-0.018	20.536	0.002	0.002	0.000	0.000	0.000
509	A	547	HOH	0	-0.042	-0.039	49.600	0.000	0.000	0.000	0.000	0.000
510	A	548	HOH	0	-0.012	-0.025	57.855	0.000	0.000	0.000	0.000	0.000
511	A	549	HOH	0	-0.033	-0.020	64.873	0.000	0.000	0.000	0.000	0.000
512	A	551	HOH	0	-0.034	-0.032	60.818	0.000	0.000	0.000	0.000	0.000
513	A	557	HOH	0	-0.056	-0.048	57.629	0.000	0.000	0.000	0.000	0.000
514	A	558	HOH	0	-0.032	-0.017	39.229	0.000	0.000	0.000	0.000	0.000
515	A	561	HOH	0	-0.039	-0.030	53.703	0.000	0.000	0.000	0.000	0.000
516	A	571	HOH	0	-0.005	-0.025	37.985	-0.001	-0.001	0.000	0.000	0.000
517	A	572	HOH	0	0.017	0.002	41.409	0.000	0.000	0.000	0.000	0.000
518	A	573	HOH	0	0.016	0.014	21.330	0.002	0.002	0.000	0.000	0.000
519	A	574	HOH	0	0.014	0.008	48.922	0.000	0.000	0.000	0.000	0.000
520	A	575	HOH	0	-0.043	-0.037	23.169	0.001	0.001	0.000	0.000	0.000
521	A	576	HOH	0	0.003	0.005	24.535	-0.001	-0.001	0.000	0.000	0.000
522	A	578	HOH	0	-0.010	-0.007	41.973	0.000	0.000	0.000	0.000	0.000
523	A	579	HOH	0	-0.007	0.001	57.157	0.000	0.000	0.000	0.000	0.000
524	A	580	HOH	0	0.029	0.035	35.381	0.000	0.000	0.000	0.000	0.000
525	A	582	HOH	0	-0.046	-0.030	48.273	0.000	0.000	0.000	0.000	0.000
526	A	583	HOH	0	-0.023	-0.020	39.317	-0.001	-0.001	0.000	0.000	0.000
527	A	584	HOH	0	-0.005	0.001	63.440	0.000	0.000	0.000	0.000	0.000
528	A	587	HOH	0	-0.039	-0.019	54.188	0.000	0.000	0.000	0.000	0.000
529	A	589	HOH	0	-0.061	-0.037	31.114	-0.001	-0.001	0.000	0.000	0.000
530	A	590	HOH	0	-0.067	-0.083	56.437	0.000	0.000	0.000	0.000	0.000
531	A	591	HOH	0	-0.003	-0.022	39.731	0.000	0.000	0.000	0.000	0.000
532	A	592	HOH	0	-0.030	-0.032	47.251	0.000	0.000	0.000	0.000	0.000
533	A	593	HOH	0	-0.067	-0.057	42.863	0.000	0.000	0.000	0.000	0.000
534	A	595	HOH	0	0.018	0.007	46.970	0.000	0.000	0.000	0.000	0.000
535	A	596	HOH	0	-0.008	-0.007	53.541	0.000	0.000	0.000	0.000	0.000
536	A	599	HOH	0	-0.033	-0.019	41.977	0.001	0.001	0.000	0.000	0.000
537	A	603	HOH	0	-0.010	-0.002	29.571	0.000	0.000	0.000	0.000	0.000
538	A	606	HOH	0	-0.031	-0.019	53.028	0.000	0.000	0.000	0.000	0.000
539	A	607	HOH	0	-0.027	-0.026	53.997	0.000	0.000	0.000	0.000	0.000
540	A	610	HOH	0	-0.059	-0.039	52.439	0.000	0.000	0.000	0.000	0.000
541	A	614	HOH	0	-0.002	0.002	48.811	0.000	0.000	0.000	0.000	0.000
542	A	615	HOH	0	-0.045	-0.019	37.870	-0.001	-0.001	0.000	0.000	0.000
543	A	616	HOH	0	-0.067	-0.053	41.034	0.000	0.000	0.000	0.000	0.000
544	A	617	HOH	0	-0.017	-0.019	48.498	-0.001	-0.001	0.000	0.000	0.000
545	A	619	HOH	0	-0.032	-0.028	59.882	0.000	0.000	0.000	0.000	0.000
546	A	622	HOH	0	-0.009	-0.014	41.894	-0.001	-0.001	0.000	0.000	0.000
547	A	623	HOH	0	-0.030	-0.028	42.676	0.000	0.000	0.000	0.000	0.000
548	A	625	HOH	0	-0.008	0.004	21.395	0.002	0.002	0.000	0.000	0.000
549	A	628	HOH	0	-0.045	-0.032	26.412	0.002	0.002	0.000	0.000	0.000
550	A	629	HOH	0	-0.054	-0.052	22.033	0.001	0.001	0.000	0.000	0.000
551	A	631	HOH	0	-0.028	-0.016	49.699	0.000	0.000	0.000	0.000	0.000
552	A	633	HOH	0	-0.021	-0.031	39.805	-0.001	-0.001	0.000	0.000	0.000
553	A	635	HOH	0	0.003	0.008	42.908	-0.001	-0.001	0.000	0.000	0.000
554	A	636	HOH	0	-0.049	-0.069	22.329	0.000	0.000	0.000	0.000	0.000
555	A	639	HOH	0	-0.031	-0.031	16.384	-0.005	-0.005	0.000	0.000	0.000
556	A	640	HOH	0	-0.012	0.004	37.678	-0.001	-0.001	0.000	0.000	0.000
557	A	643	HOH	0	-0.029	-0.024	63.218	0.000	0.000	0.000	0.000	0.000
558	A	646	HOH	0	0.032	0.020	18.655	0.009	0.009	0.000	0.000	0.000
559	A	649	HOH	0	-0.025	-0.031	9.659	-0.034	-0.034	0.000	0.000	0.000
560	A	650	HOH	0	-0.041	-0.045	59.382	0.000	0.000	0.000	0.000	0.000
561	A	651	HOH	0	-0.017	-0.033	44.391	0.000	0.000	0.000	0.000	0.000
562	A	652	HOH	0	0.016	0.018	55.779	0.000	0.000	0.000	0.000	0.000
563	A	658	HOH	0	-0.078	-0.054	55.601	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-6:ACE)