FMO DATABASE

FMODB ID: P761K

Calculation Name: 3V75-A-Xray22

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V75

Chain ID: A

ChEMBL ID:

UniProt ID: Q827Q5

Base Structure: X-ray

Registration Date: 2018-06-07

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	490
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4481852.494761
FMO2-HF: Nuclear repulsion	4363097.830653
FMO2-HF: Total energy	-118754.664108
FMO2-MP2: Total energy	-119098.530719

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.
-0.63	0.891	0.057	-0.693	-0.884	-0.001

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 : -0.025 / q_NPA : -0.023

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	-4	LEU	0	-0.020	0.001	3.299	0.142	1.663	0.057	-0.693	-0.884	-0.001
4	A	-3	TYR	0	0.106	0.062	5.639	-0.102	-0.102	0.000	0.000	0.000	0.000
5	A	-2	PHE	0	0.020	-0.003	8.175	0.158	0.158	0.000	0.000	0.000	0.000
6	A	-1	GLN	0	0.037	0.025	11.399	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	0	GLY	0	-0.040	-0.030	14.174	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	1	MET	0	-0.033	0.020	9.255	0.000	0.000	0.000	0.000	0.000	0.000
9	A	2	SER	0	0.027	0.010	13.670	0.013	0.013	0.000	0.000	0.000	0.000
10	A	3	LEU	0	-0.044	-0.007	16.298	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	4	GLU	-1	-0.796	-0.875	18.406	-0.240	-0.240	0.000	0.000	0.000	0.000
12	A	5	PRO	0	0.040	0.018	19.453	0.022	0.022	0.000	0.000	0.000	0.000
13	A	6	PHE	0	0.024	0.010	22.732	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	7	GLY	0	0.004	0.016	25.862	0.002	0.002	0.000	0.000	0.000	0.000
15	A	8	ALA	0	0.043	0.021	23.035	0.004	0.004	0.000	0.000	0.000	0.000
16	A	9	ARG	1	0.780	0.864	21.279	0.144	0.144	0.000	0.000	0.000	0.000
17	A	10	LEU	0	0.003	-0.008	24.683	0.006	0.006	0.000	0.000	0.000	0.000
18	A	11	SER	0	-0.028	0.005	27.401	0.003	0.003	0.000	0.000	0.000	0.000
19	A	12	ARG	1	0.866	0.911	21.244	0.208	0.208	0.000	0.000	0.000	0.000
20	A	13	ALA	0	0.017	0.014	26.660	0.005	0.005	0.000	0.000	0.000	0.000
21	A	14	MET	0	-0.094	-0.052	28.439	0.011	0.011	0.000	0.000	0.000	0.000
22	A	15	ASP	-1	-0.892	-0.925	28.878	-0.111	-0.111	0.000	0.000	0.000	0.000
23	A	16	ASP	-1	-0.928	-0.965	25.945	-0.138	-0.138	0.000	0.000	0.000	0.000
24	A	17	ARG	1	0.721	0.833	28.154	0.097	0.097	0.000	0.000	0.000	0.000
25	A	18	GLY	0	0.040	0.031	32.218	0.008	0.008	0.000	0.000	0.000	0.000
26	A	19	PRO	0	0.025	0.005	34.587	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	20	LEU	0	-0.054	-0.038	35.854	0.006	0.006	0.000	0.000	0.000	0.000
28	A	21	CYS	0	-0.025	0.005	35.978	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	22	VAL	0	0.003	0.004	37.572	0.004	0.004	0.000	0.000	0.000	0.000
30	A	23	GLY	0	0.004	0.005	38.913	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	24	ILE	0	0.019	0.001	37.031	0.001	0.001	0.000	0.000	0.000	0.000
32	A	25	ASP	-1	-0.703	-0.833	41.344	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	26	PRO	0	0.036	0.043	43.595	0.001	0.001	0.000	0.000	0.000	0.000
34	A	27	HIS	0	-0.005	-0.011	46.594	0.003	0.003	0.000	0.000	0.000	0.000
35	A	28	ALA	0	0.058	0.010	49.782	0.000	0.000	0.000	0.000	0.000	0.000
36	A	29	SER	0	-0.032	0.000	52.992	0.001	0.001	0.000	0.000	0.000	0.000
37	A	30	LEU	0	0.030	0.007	47.661	0.000	0.000	0.000	0.000	0.000	0.000
38	A	31	LEU	0	-0.057	-0.010	47.874	0.000	0.000	0.000	0.000	0.000	0.000
39	A	32	ALA	0	0.035	0.024	51.343	0.001	0.001	0.000	0.000	0.000	0.000
40	A	33	ASP	-1	-0.875	-0.934	53.020	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	34	TRP	0	-0.091	-0.043	44.492	0.000	0.000	0.000	0.000	0.000	0.000
42	A	35	GLY	0	-0.001	-0.003	52.008	0.000	0.000	0.000	0.000	0.000	0.000
43	A	36	LEU	0	-0.077	-0.028	48.315	0.001	0.001	0.000	0.000	0.000	0.000
44	A	37	SER	0	-0.003	-0.022	52.636	0.000	0.000	0.000	0.000	0.000	0.000
45	A	38	ASP	-1	-0.754	-0.866	52.066	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	39	ASP	-1	-0.857	-0.913	51.479	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	40	VAL	0	0.020	0.013	45.742	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	41	ALA	0	0.005	0.002	46.647	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	42	GLY	0	0.064	0.053	47.430	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	43	LEU	0	-0.020	-0.013	44.115	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	44	GLU	-1	-0.905	-0.964	42.030	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	45	ARG	1	0.865	0.934	42.222	0.023	0.023	0.000	0.000	0.000	0.000
53	A	46	PHE	0	0.020	0.002	43.828	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	47	SER	0	0.000	-0.015	40.132	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	48	ARG	1	0.887	0.948	39.028	0.022	0.022	0.000	0.000	0.000	0.000
56	A	49	THR	0	-0.040	-0.029	39.339	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	50	VAL	0	-0.015	0.003	39.085	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	51	VAL	0	0.028	0.020	34.207	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	52	GLU	-1	-0.763	-0.838	35.803	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	53	ALA	0	-0.037	-0.012	37.113	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	54	LEU	0	-0.009	-0.023	37.238	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	55	GLY	0	0.000	0.021	33.547	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	56	GLU	-1	-0.964	-0.976	30.481	-0.068	-0.068	0.000	0.000	0.000	0.000
64	A	57	HIS	0	-0.028	-0.009	31.742	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	58	VAL	0	0.039	0.032	34.242	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	59	ALA	0	0.027	0.028	31.407	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	60	VAL	0	-0.007	-0.001	31.119	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	61	PHE	0	0.043	0.021	33.469	0.005	0.005	0.000	0.000	0.000	0.000
69	A	62	LYS	1	0.825	0.884	35.076	0.043	0.043	0.000	0.000	0.000	0.000
70	A	63	PRO	0	0.004	0.035	36.109	0.004	0.004	0.000	0.000	0.000	0.000
71	A	64	GLN	0	-0.023	0.004	39.127	0.001	0.001	0.000	0.000	0.000	0.000
72	A	65	SER	0	0.044	-0.012	40.182	0.002	0.002	0.000	0.000	0.000	0.000
73	A	66	ALA	0	0.021	0.010	41.746	0.002	0.002	0.000	0.000	0.000	0.000
74	A	67	PHE	0	-0.071	-0.040	45.074	0.002	0.002	0.000	0.000	0.000	0.000
75	A	68	PHE	0	0.042	0.014	40.933	0.001	0.001	0.000	0.000	0.000	0.000
76	A	69	GLU	-1	-0.774	-0.866	43.062	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	70	ARG	1	0.777	0.905	45.290	0.023	0.023	0.000	0.000	0.000	0.000
78	A	71	PHE	0	-0.035	-0.014	46.810	0.001	0.001	0.000	0.000	0.000	0.000
79	A	72	GLY	0	0.019	0.003	46.777	0.001	0.001	0.000	0.000	0.000	0.000
80	A	73	SER	0	0.025	-0.011	43.163	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	74	ARG	1	0.943	0.965	42.478	0.012	0.012	0.000	0.000	0.000	0.000
82	A	75	GLY	0	0.057	0.030	43.182	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	76	VAL	0	0.029	0.009	38.763	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	77	ALA	0	0.024	0.027	38.555	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	78	VAL	0	-0.067	-0.032	38.116	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	79	LEU	0	0.000	0.017	37.040	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	80	GLU	-1	-0.841	-0.920	34.360	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	81	LYS	1	0.922	0.971	33.521	0.020	0.020	0.000	0.000	0.000	0.000
89	A	82	THR	0	-0.001	-0.008	34.032	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	83	VAL	0	-0.019	0.007	30.913	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	84	ALA	0	0.032	0.024	29.647	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	85	GLU	-1	-0.787	-0.866	29.472	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	86	ALA	0	0.016	0.000	30.866	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	87	ARG	1	0.823	0.890	23.826	0.088	0.088	0.000	0.000	0.000	0.000
95	A	88	ALA	0	-0.050	-0.008	26.113	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	89	ALA	0	-0.013	0.005	26.636	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	90	GLY	0	0.048	0.033	26.196	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	91	ALA	0	-0.002	0.020	27.120	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	92	LEU	0	-0.047	0.002	26.201	0.000	0.000	0.000	0.000	0.000	0.000
100	A	93	VAL	0	-0.008	-0.019	29.574	0.008	0.008	0.000	0.000	0.000	0.000
101	A	94	VAL	0	0.013	0.004	31.426	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	95	MET	0	0.019	0.006	33.944	0.005	0.005	0.000	0.000	0.000	0.000
103	A	96	ASP	-1	-0.753	-0.857	35.758	-0.042	-0.042	0.000	0.000	0.000	0.000
104	A	97	ALA	0	0.047	0.010	38.598	0.003	0.003	0.000	0.000	0.000	0.000
105	A	98	LYS	1	0.849	0.926	40.311	0.041	0.041	0.000	0.000	0.000	0.000
106	A	99	ARG	1	0.870	0.947	38.736	0.034	0.034	0.000	0.000	0.000	0.000
107	A	100	GLY	0	0.055	0.014	40.506	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	101	ASP	-1	-0.813	-0.897	40.918	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	102	ILE	0	0.030	0.006	41.171	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	103	GLY	0	-0.003	-0.003	38.809	0.001	0.001	0.000	0.000	0.000	0.000
111	A	104	SER	0	0.027	-0.025	36.939	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	105	THR	0	0.028	0.027	37.600	0.000	0.000	0.000	0.000	0.000	0.000
113	A	106	MET	0	-0.028	0.008	36.547	0.000	0.000	0.000	0.000	0.000	0.000
114	A	107	ALA	0	0.030	0.005	33.480	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	108	ALA	0	0.005	0.013	33.536	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	109	TYR	0	0.017	-0.009	35.071	0.000	0.000	0.000	0.000	0.000	0.000
117	A	110	ALA	0	-0.003	0.004	31.362	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	111	GLU	-1	-0.871	-0.910	30.449	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	112	ALA	0	0.003	0.012	30.922	0.000	0.000	0.000	0.000	0.000	0.000
120	A	113	PHE	0	-0.005	0.013	32.104	0.000	0.000	0.000	0.000	0.000	0.000
121	A	114	LEU	0	-0.018	-0.004	28.698	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	115	ARG	1	0.937	0.993	25.100	0.028	0.028	0.000	0.000	0.000	0.000
123	A	116	LYS	1	0.957	0.976	18.106	0.088	0.088	0.000	0.000	0.000	0.000
124	A	117	ASP	-1	-0.878	-0.916	24.404	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	118	SER	0	-0.012	-0.022	25.891	0.008	0.008	0.000	0.000	0.000	0.000
126	A	119	PRO	0	0.023	0.023	29.099	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	120	LEU	0	-0.008	0.010	31.388	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	121	PHE	0	-0.045	0.010	23.925	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	122	SER	0	0.009	-0.008	29.218	0.000	0.000	0.000	0.000	0.000	0.000
130	A	123	ASP	-1	-0.738	-0.839	26.166	-0.104	-0.104	0.000	0.000	0.000	0.000
131	A	124	ALA	0	0.035	0.020	28.362	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	125	LEU	0	-0.007	0.011	31.264	0.004	0.004	0.000	0.000	0.000	0.000
133	A	126	THR	0	-0.007	-0.007	34.432	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	127	VAL	0	-0.015	-0.008	36.616	0.003	0.003	0.000	0.000	0.000	0.000
135	A	128	SER	0	0.021	0.003	39.376	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	129	PRO	0	0.054	0.026	41.824	0.001	0.001	0.000	0.000	0.000	0.000
137	A	130	TYR	0	0.020	0.015	43.305	0.001	0.001	0.000	0.000	0.000	0.000
138	A	131	LEU	0	-0.019	-0.003	44.110	0.001	0.001	0.000	0.000	0.000	0.000
139	A	132	GLY	0	0.024	0.020	44.339	0.001	0.001	0.000	0.000	0.000	0.000
140	A	133	TYR	0	0.006	-0.017	35.117	0.001	0.001	0.000	0.000	0.000	0.000
141	A	134	GLY	0	0.023	0.023	38.902	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	135	SER	0	-0.064	-0.040	38.735	0.000	0.000	0.000	0.000	0.000	0.000
143	A	136	LEU	0	0.044	0.013	36.628	0.001	0.001	0.000	0.000	0.000	0.000
144	A	137	ARG	1	0.962	0.997	33.632	0.037	0.037	0.000	0.000	0.000	0.000
145	A	138	PRO	0	0.014	0.016	32.775	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	139	ALA	0	0.016	0.012	31.475	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	140	VAL	0	-0.010	0.001	30.585	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	141	GLU	-1	-0.855	-0.916	28.489	-0.055	-0.055	0.000	0.000	0.000	0.000
149	A	142	LEU	0	0.013	0.008	25.795	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	143	ALA	0	0.012	0.000	25.997	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	144	ARG	1	0.782	0.843	24.810	0.084	0.084	0.000	0.000	0.000	0.000
152	A	145	GLU	-1	-0.828	-0.831	22.218	-0.082	-0.082	0.000	0.000	0.000	0.000
153	A	146	SER	0	-0.043	-0.037	21.106	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	147	GLY	0	0.035	0.046	21.957	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	148	ALA	0	-0.038	-0.001	22.811	0.000	0.000	0.000	0.000	0.000	0.000
156	A	149	GLY	0	0.045	0.010	26.473	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	150	LEU	0	-0.069	-0.027	29.636	0.006	0.006	0.000	0.000	0.000	0.000
158	A	151	PHE	0	-0.005	0.000	33.322	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	152	VAL	0	0.012	0.002	36.571	0.004	0.004	0.000	0.000	0.000	0.000
160	A	153	LEU	0	-0.055	-0.038	39.280	0.000	0.000	0.000	0.000	0.000	0.000
161	A	154	ALA	0	-0.015	-0.001	42.719	0.001	0.001	0.000	0.000	0.000	0.000
162	A	155	LEU	0	0.023	0.021	44.504	0.002	0.002	0.000	0.000	0.000	0.000
163	A	156	THR	0	-0.041	-0.034	46.412	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	157	SER	0	0.002	-0.002	48.686	0.001	0.001	0.000	0.000	0.000	0.000
165	A	158	ASN	0	0.004	0.032	51.358	0.000	0.000	0.000	0.000	0.000	0.000
166	A	159	PRO	0	0.065	0.029	53.486	0.000	0.000	0.000	0.000	0.000	0.000
167	A	160	GLU	-1	-0.704	-0.808	55.406	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	161	GLY	0	-0.035	0.003	52.279	0.000	0.000	0.000	0.000	0.000	0.000
169	A	162	GLY	0	0.100	0.037	52.385	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	163	GLU	-1	-0.954	-0.958	54.469	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	164	VAL	0	-0.009	-0.019	50.559	0.000	0.000	0.000	0.000	0.000	0.000
172	A	165	GLN	0	0.010	0.001	48.620	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	166	HIS	0	0.038	0.030	50.965	0.000	0.000	0.000	0.000	0.000	0.000
174	A	167	ALA	0	0.001	0.025	53.606	0.001	0.001	0.000	0.000	0.000	0.000
175	A	168	VAL	0	0.024	0.005	53.011	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	169	ARG	1	0.866	0.923	48.509	0.032	0.032	0.000	0.000	0.000	0.000
177	A	170	THR	0	-0.027	-0.028	53.073	0.000	0.000	0.000	0.000	0.000	0.000
178	A	171	ASP	-1	-0.811	-0.881	48.926	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	172	GLY	0	0.016	0.010	52.578	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	173	ARG	1	0.835	0.915	44.370	0.038	0.038	0.000	0.000	0.000	0.000
181	A	174	ASP	-1	-0.720	-0.814	50.080	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	175	VAL	0	0.001	0.000	47.686	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	176	ALA	0	0.040	0.027	46.470	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	177	ALA	0	0.044	0.020	45.231	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	178	THR	0	-0.067	-0.026	44.746	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	179	MET	0	-0.022	-0.015	42.117	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	180	LEU	0	0.008	0.014	40.680	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	181	ALA	0	0.044	0.024	40.041	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	182	HIS	0	0.002	0.013	38.807	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	183	LEU	0	0.003	0.010	35.871	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	184	ALA	0	0.015	0.018	35.204	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	185	ALA	0	-0.019	-0.001	35.199	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	186	GLU	-1	-0.764	-0.846	31.634	-0.070	-0.070	0.000	0.000	0.000	0.000
194	A	187	ASN	0	0.033	0.007	30.725	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	188	ALA	0	0.026	0.028	30.898	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	189	GLY	0	0.001	-0.011	29.611	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	190	GLU	-1	-0.884	-0.891	25.211	-0.153	-0.153	0.000	0.000	0.000	0.000
198	A	191	GLU	-1	-0.871	-0.925	25.452	-0.114	-0.114	0.000	0.000	0.000	0.000
199	A	192	PRO	0	-0.029	-0.004	24.800	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	193	LEU	0	0.001	-0.001	27.568	0.013	0.013	0.000	0.000	0.000	0.000
201	A	194	GLY	0	0.050	0.047	27.817	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	195	SER	0	-0.053	-0.044	26.579	0.000	0.000	0.000	0.000	0.000	0.000
203	A	196	PHE	0	-0.028	-0.015	28.529	0.006	0.006	0.000	0.000	0.000	0.000
204	A	197	GLY	0	0.092	0.051	32.623	0.000	0.000	0.000	0.000	0.000	0.000
205	A	198	ALA	0	-0.010	-0.002	35.473	0.004	0.004	0.000	0.000	0.000	0.000
206	A	199	VAL	0	-0.067	-0.032	39.197	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	200	VAL	0	0.047	0.013	41.563	0.002	0.002	0.000	0.000	0.000	0.000
208	A	201	GLY	0	-0.008	-0.010	44.206	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	202	ALA	0	0.034	0.014	45.676	0.000	0.000	0.000	0.000	0.000	0.000
210	A	203	THR	0	-0.011	0.006	47.348	0.000	0.000	0.000	0.000	0.000	0.000
211	A	204	LEU	0	-0.015	0.028	48.662	0.002	0.002	0.000	0.000	0.000	0.000
212	A	205	GLY	0	0.058	0.031	51.707	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	206	ASP	-1	-0.765	-0.835	52.679	-0.033	-0.033	0.000	0.000	0.000	0.000
214	A	207	LEU	0	0.053	0.014	46.572	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	208	SER	0	0.004	0.019	48.721	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	209	SER	0	-0.063	-0.026	50.755	0.000	0.000	0.000	0.000	0.000	0.000
217	A	210	TYR	0	-0.088	-0.071	46.523	0.000	0.000	0.000	0.000	0.000	0.000
218	A	211	ASP	-1	-0.809	-0.883	43.145	-0.054	-0.054	0.000	0.000	0.000	0.000
219	A	212	LEU	0	0.010	-0.018	42.123	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	213	ASP	-1	-0.879	-0.877	38.467	-0.073	-0.073	0.000	0.000	0.000	0.000
221	A	214	ILE	0	-0.044	-0.024	36.697	0.000	0.000	0.000	0.000	0.000	0.000
222	A	215	ASN	0	0.020	-0.002	30.485	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	216	GLY	0	0.050	0.023	32.448	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	217	PRO	0	0.001	0.014	32.084	0.005	0.005	0.000	0.000	0.000	0.000
225	A	218	LEU	0	-0.019	-0.010	34.869	0.004	0.004	0.000	0.000	0.000	0.000
226	A	219	LEU	0	-0.026	0.000	37.546	0.001	0.001	0.000	0.000	0.000	0.000
227	A	220	ALA	0	0.048	0.019	39.173	0.003	0.003	0.000	0.000	0.000	0.000
228	A	221	PRO	0	-0.016	-0.013	42.552	0.000	0.000	0.000	0.000	0.000	0.000
229	A	222	GLY	0	-0.004	-0.013	44.609	0.001	0.001	0.000	0.000	0.000	0.000
230	A	223	ILE	0	0.034	0.034	43.279	0.002	0.002	0.000	0.000	0.000	0.000
231	A	224	GLY	0	-0.018	-0.030	46.623	0.001	0.001	0.000	0.000	0.000	0.000
232	A	225	ALA	0	-0.059	-0.014	49.405	0.002	0.002	0.000	0.000	0.000	0.000
233	A	226	GLN	0	0.005	-0.016	52.146	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	227	GLY	0	0.078	0.050	53.543	0.000	0.000	0.000	0.000	0.000	0.000
235	A	228	ALA	0	0.005	0.015	48.354	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	229	ALA	0	-0.005	0.007	48.460	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	230	PRO	0	0.028	-0.003	45.044	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	231	ALA	0	0.018	0.013	46.298	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	232	ASP	-1	-0.768	-0.839	48.568	-0.037	-0.037	0.000	0.000	0.000	0.000
240	A	233	LEU	0	0.022	0.008	43.269	0.000	0.000	0.000	0.000	0.000	0.000
241	A	234	PRO	0	0.026	0.014	44.196	0.000	0.000	0.000	0.000	0.000	0.000
242	A	235	GLY	0	0.032	0.022	45.863	0.000	0.000	0.000	0.000	0.000	0.000
243	A	236	VAL	0	-0.020	0.019	47.361	0.001	0.001	0.000	0.000	0.000	0.000
244	A	237	PHE	0	0.041	0.013	43.210	0.001	0.001	0.000	0.000	0.000	0.000
245	A	238	GLY	0	0.063	0.049	44.325	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	239	ALA	0	0.040	0.001	41.419	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	240	ALA	0	0.007	0.012	39.715	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	241	VAL	0	0.005	0.005	39.553	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	242	ARG	1	0.912	0.946	35.488	0.077	0.077	0.000	0.000	0.000	0.000
250	A	243	ASN	0	0.014	0.019	34.734	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	244	VAL	0	-0.032	0.001	36.210	0.000	0.000	0.000	0.000	0.000	0.000
252	A	245	VAL	0	0.020	0.012	34.631	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	246	PRO	0	0.020	0.006	37.340	0.004	0.004	0.000	0.000	0.000	0.000
254	A	247	ASN	0	0.014	-0.006	39.989	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	248	VAL	0	-0.024	-0.007	41.450	0.003	0.003	0.000	0.000	0.000	0.000
256	A	249	SER	0	-0.016	-0.024	43.053	0.000	0.000	0.000	0.000	0.000	0.000
257	A	250	ARG	1	0.944	0.967	45.460	0.027	0.027	0.000	0.000	0.000	0.000
258	A	251	GLY	0	0.015	0.010	47.989	0.001	0.001	0.000	0.000	0.000	0.000
259	A	252	VAL	0	0.068	0.042	42.349	0.000	0.000	0.000	0.000	0.000	0.000
260	A	253	LEU	0	0.028	0.006	42.907	0.002	0.002	0.000	0.000	0.000	0.000
261	A	254	ARG	1	0.886	0.927	46.502	0.031	0.031	0.000	0.000	0.000	0.000
262	A	255	HIS	0	-0.033	-0.009	47.407	0.002	0.002	0.000	0.000	0.000	0.000
263	A	256	GLY	0	0.016	0.041	47.266	0.000	0.000	0.000	0.000	0.000	0.000
264	A	257	PRO	0	0.010	-0.004	47.192	0.001	0.001	0.000	0.000	0.000	0.000
265	A	258	ASP	-1	-0.859	-0.922	46.589	-0.029	-0.029	0.000	0.000	0.000	0.000
266	A	259	VAL	0	0.081	0.023	42.154	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	260	ARG	1	0.958	0.978	43.145	0.027	0.027	0.000	0.000	0.000	0.000
268	A	261	ALA	0	-0.009	0.015	44.828	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	262	LEU	0	-0.015	-0.005	42.739	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	263	ARG	1	0.908	0.949	36.906	0.053	0.053	0.000	0.000	0.000	0.000
271	A	264	THR	0	-0.039	-0.008	41.744	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	265	ALA	0	-0.025	-0.010	44.320	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	266	ALA	0	0.017	0.006	39.776	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	267	ASP	-1	-0.714	-0.813	38.931	-0.057	-0.057	0.000	0.000	0.000	0.000
275	A	268	ARG	1	0.832	0.905	40.913	0.037	0.037	0.000	0.000	0.000	0.000
276	A	269	PHE	0	-0.048	-0.036	42.873	0.001	0.001	0.000	0.000	0.000	0.000
277	A	270	ALA	0	0.053	0.034	37.950	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	271	GLU	-1	-0.778	-0.865	39.956	-0.062	-0.062	0.000	0.000	0.000	0.000
279	A	272	GLU	-1	-0.775	-0.853	41.348	-0.042	-0.042	0.000	0.000	0.000	0.000
280	A	273	ILE	0	0.000	0.005	40.237	0.001	0.001	0.000	0.000	0.000	0.000
281	A	274	ARG	1	0.877	0.930	37.029	0.064	0.064	0.000	0.000	0.000	0.000
282	A	275	ALA	0	0.018	0.009	39.837	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	276	ALA	0	-0.007	0.002	42.858	0.001	0.001	0.000	0.000	0.000	0.000
284	A	277	VAL	0	0.012	-0.002	38.562	0.001	0.001	0.000	0.000	0.000	0.000
285	A	278	ALA	0	-0.054	-0.018	39.946	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	279	ALA	0	-0.087	-0.037	41.177	0.000	0.000	0.000	0.000	0.000	0.000
287	A	280	NME	0	-0.019	0.013	43.781	0.002	0.002	0.000	0.000	0.000	0.000
288	A	293	HOH	0	-0.050	-0.063	25.257	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	296	HOH	0	-0.033	-0.025	31.592	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	297	HOH	0	0.037	0.024	51.435	0.000	0.000	0.000	0.000	0.000	0.000
291	A	301	HOH	0	-0.059	-0.047	43.785	0.001	0.001	0.000	0.000	0.000	0.000
292	A	302	HOH	0	0.042	0.063	27.732	0.000	0.000	0.000	0.000	0.000	0.000
293	A	304	HOH	0	0.006	0.011	30.199	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	305	HOH	0	-0.028	-0.013	43.937	0.001	0.001	0.000	0.000	0.000	0.000
295	A	306	HOH	0	-0.051	-0.060	31.733	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	307	HOH	0	-0.031	-0.028	43.985	0.001	0.001	0.000	0.000	0.000	0.000
297	A	308	HOH	0	-0.010	-0.001	48.024	0.000	0.000	0.000	0.000	0.000	0.000
298	A	309	HOH	0	-0.096	-0.094	52.046	0.000	0.000	0.000	0.000	0.000	0.000
299	A	310	HOH	0	-0.009	-0.004	39.026	0.001	0.001	0.000	0.000	0.000	0.000
300	A	312	HOH	0	0.029	0.022	48.011	0.000	0.000	0.000	0.000	0.000	0.000
301	A	313	HOH	0	-0.024	-0.020	43.647	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	317	HOH	0	-0.007	-0.006	51.170	0.000	0.000	0.000	0.000	0.000	0.000
303	A	318	HOH	0	-0.052	-0.031	44.195	0.000	0.000	0.000	0.000	0.000	0.000
304	A	319	HOH	0	0.014	0.006	46.007	0.000	0.000	0.000	0.000	0.000	0.000
305	A	320	HOH	0	-0.043	-0.027	54.747	0.000	0.000	0.000	0.000	0.000	0.000
306	A	321	HOH	0	-0.024	-0.026	41.287	0.000	0.000	0.000	0.000	0.000	0.000
307	A	322	HOH	0	0.010	-0.008	25.103	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	323	HOH	0	-0.026	-0.024	51.036	0.000	0.000	0.000	0.000	0.000	0.000
309	A	324	HOH	0	-0.005	0.001	51.657	0.000	0.000	0.000	0.000	0.000	0.000
310	A	325	HOH	0	-0.041	-0.029	43.182	0.001	0.001	0.000	0.000	0.000	0.000
311	A	326	HOH	0	-0.005	-0.003	37.250	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	327	HOH	0	-0.009	-0.022	53.026	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	328	HOH	0	-0.017	-0.022	54.464	0.000	0.000	0.000	0.000	0.000	0.000
314	A	329	HOH	0	-0.052	-0.047	53.704	0.000	0.000	0.000	0.000	0.000	0.000
315	A	330	HOH	0	-0.021	-0.034	22.982	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	331	HOH	0	-0.040	-0.036	28.418	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	332	HOH	0	-0.018	-0.015	51.184	0.000	0.000	0.000	0.000	0.000	0.000
318	A	333	HOH	0	0.028	0.019	42.292	0.001	0.001	0.000	0.000	0.000	0.000
319	A	334	HOH	0	-0.046	-0.032	43.132	0.000	0.000	0.000	0.000	0.000	0.000
320	A	335	HOH	0	0.019	0.017	45.637	0.000	0.000	0.000	0.000	0.000	0.000
321	A	336	HOH	0	-0.024	-0.017	56.681	0.000	0.000	0.000	0.000	0.000	0.000
322	A	337	HOH	0	-0.004	-0.011	29.255	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	338	HOH	0	-0.054	-0.032	37.573	0.000	0.000	0.000	0.000	0.000	0.000
324	A	339	HOH	0	0.010	-0.017	44.640	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	340	HOH	0	-0.007	0.000	35.119	0.001	0.001	0.000	0.000	0.000	0.000
326	A	341	HOH	0	0.001	0.004	49.041	0.000	0.000	0.000	0.000	0.000	0.000
327	A	342	HOH	0	-0.024	-0.020	39.737	0.001	0.001	0.000	0.000	0.000	0.000
328	A	343	HOH	0	-0.023	-0.021	35.776	0.001	0.001	0.000	0.000	0.000	0.000
329	A	344	HOH	0	0.008	0.007	46.976	0.000	0.000	0.000	0.000	0.000	0.000
330	A	345	HOH	0	-0.024	-0.025	34.833	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	346	HOH	0	-0.024	-0.011	35.355	0.001	0.001	0.000	0.000	0.000	0.000
332	A	348	HOH	0	-0.009	-0.001	47.577	0.000	0.000	0.000	0.000	0.000	0.000
333	A	349	HOH	0	0.037	0.023	51.788	0.000	0.000	0.000	0.000	0.000	0.000
334	A	350	HOH	0	-0.039	-0.029	45.893	0.000	0.000	0.000	0.000	0.000	0.000
335	A	351	HOH	0	0.042	0.021	53.129	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	352	HOH	0	-0.014	-0.013	43.042	0.001	0.001	0.000	0.000	0.000	0.000
337	A	353	HOH	0	0.001	0.006	41.234	0.000	0.000	0.000	0.000	0.000	0.000
338	A	354	HOH	0	-0.012	-0.004	27.017	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	355	HOH	0	0.002	0.001	45.321	0.001	0.001	0.000	0.000	0.000	0.000
340	A	357	HOH	0	0.025	0.009	42.352	0.001	0.001	0.000	0.000	0.000	0.000
341	A	359	HOH	0	-0.046	-0.033	56.043	0.000	0.000	0.000	0.000	0.000	0.000
342	A	360	HOH	0	-0.039	-0.030	46.365	0.000	0.000	0.000	0.000	0.000	0.000
343	A	361	HOH	0	-0.010	-0.013	48.055	0.000	0.000	0.000	0.000	0.000	0.000
344	A	363	HOH	0	-0.023	-0.016	37.910	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	364	HOH	0	-0.020	-0.016	35.418	0.001	0.001	0.000	0.000	0.000	0.000
346	A	365	HOH	0	-0.007	-0.012	49.263	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	366	HOH	0	-0.025	-0.015	23.632	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	367	HOH	0	-0.008	-0.006	34.248	0.001	0.001	0.000	0.000	0.000	0.000
349	A	368	HOH	0	-0.019	-0.013	26.446	0.000	0.000	0.000	0.000	0.000	0.000
350	A	369	HOH	0	0.003	0.003	54.867	0.000	0.000	0.000	0.000	0.000	0.000
351	A	370	HOH	0	0.029	0.026	43.616	0.000	0.000	0.000	0.000	0.000	0.000
352	A	371	HOH	0	-0.051	-0.034	56.961	0.000	0.000	0.000	0.000	0.000	0.000
353	A	372	HOH	0	-0.003	0.002	34.129	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	373	HOH	0	-0.048	-0.035	24.673	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	374	HOH	0	-0.030	-0.023	56.872	0.000	0.000	0.000	0.000	0.000	0.000
356	A	375	HOH	0	0.034	0.020	17.855	0.010	0.010	0.000	0.000	0.000	0.000
357	A	376	HOH	0	0.002	0.005	44.395	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	377	HOH	0	-0.020	-0.013	36.734	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	378	HOH	0	-0.004	-0.002	33.459	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	379	HOH	0	-0.017	-0.008	47.591	0.000	0.000	0.000	0.000	0.000	0.000
361	A	380	HOH	0	-0.036	-0.026	31.008	0.002	0.002	0.000	0.000	0.000	0.000
362	A	381	HOH	0	-0.034	-0.019	44.530	0.000	0.000	0.000	0.000	0.000	0.000
363	A	382	HOH	0	-0.039	-0.022	33.874	0.001	0.001	0.000	0.000	0.000	0.000
364	A	383	HOH	0	0.006	0.010	48.456	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	384	HOH	0	0.010	0.005	49.660	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	385	HOH	0	0.002	-0.006	49.464	0.001	0.001	0.000	0.000	0.000	0.000
367	A	386	HOH	0	-0.051	-0.032	19.996	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	387	HOH	0	-0.034	-0.024	56.300	0.000	0.000	0.000	0.000	0.000	0.000
369	A	389	HOH	0	0.014	0.009	48.448	0.000	0.000	0.000	0.000	0.000	0.000
370	A	390	HOH	0	0.047	0.024	21.784	0.004	0.004	0.000	0.000	0.000	0.000
371	A	393	HOH	0	-0.019	-0.014	50.633	0.000	0.000	0.000	0.000	0.000	0.000
372	A	394	HOH	0	0.012	0.003	33.533	0.003	0.003	0.000	0.000	0.000	0.000
373	A	396	HOH	0	0.011	0.020	53.007	0.000	0.000	0.000	0.000	0.000	0.000
374	A	397	HOH	0	-0.082	-0.052	45.810	0.000	0.000	0.000	0.000	0.000	0.000
375	A	399	HOH	0	-0.051	-0.035	37.533	0.001	0.001	0.000	0.000	0.000	0.000
376	A	400	HOH	0	-0.040	-0.027	55.981	0.001	0.001	0.000	0.000	0.000	0.000
377	A	401	HOH	0	-0.061	-0.049	25.845	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	402	HOH	0	-0.009	-0.013	33.525	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	403	HOH	0	-0.024	-0.025	56.811	0.000	0.000	0.000	0.000	0.000	0.000
380	A	404	HOH	0	-0.039	-0.025	43.968	0.000	0.000	0.000	0.000	0.000	0.000
381	A	405	HOH	0	-0.024	-0.027	47.746	0.001	0.001	0.000	0.000	0.000	0.000
382	A	413	HOH	0	-0.055	-0.050	46.170	0.000	0.000	0.000	0.000	0.000	0.000
383	A	414	HOH	0	-0.019	-0.023	27.286	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	415	HOH	0	-0.017	-0.020	22.895	0.000	0.000	0.000	0.000	0.000	0.000
385	A	417	HOH	0	-0.011	-0.006	44.261	0.001	0.001	0.000	0.000	0.000	0.000
386	A	418	HOH	0	0.002	0.006	23.775	0.000	0.000	0.000	0.000	0.000	0.000
387	A	420	HOH	0	0.013	0.020	25.387	0.000	0.000	0.000	0.000	0.000	0.000
388	A	421	HOH	0	0.034	0.027	23.195	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	424	HOH	0	-0.036	-0.036	41.094	0.000	0.000	0.000	0.000	0.000	0.000
390	A	425	HOH	0	0.003	0.022	45.064	0.000	0.000	0.000	0.000	0.000	0.000
391	A	426	HOH	0	-0.037	-0.026	49.188	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	427	HOH	0	0.020	0.016	40.676	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	431	HOH	0	-0.006	-0.005	44.111	0.000	0.000	0.000	0.000	0.000	0.000
394	A	436	HOH	0	-0.040	-0.047	55.001	0.000	0.000	0.000	0.000	0.000	0.000
395	A	437	HOH	0	-0.062	-0.046	33.200	0.000	0.000	0.000	0.000	0.000	0.000
396	A	439	HOH	0	-0.037	-0.022	55.316	0.000	0.000	0.000	0.000	0.000	0.000
397	A	441	HOH	0	0.037	0.020	26.892	0.002	0.002	0.000	0.000	0.000	0.000
398	A	443	HOH	0	-0.045	-0.031	52.318	0.001	0.001	0.000	0.000	0.000	0.000
399	A	445	HOH	0	0.047	0.030	56.657	0.000	0.000	0.000	0.000	0.000	0.000
400	A	446	HOH	0	-0.023	-0.012	25.120	0.000	0.000	0.000	0.000	0.000	0.000
401	A	447	HOH	0	-0.039	-0.017	30.623	0.003	0.003	0.000	0.000	0.000	0.000
402	A	448	HOH	0	0.004	-0.004	39.980	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	449	HOH	0	-0.039	-0.024	49.780	0.000	0.000	0.000	0.000	0.000	0.000
404	A	450	HOH	0	-0.028	-0.019	54.051	0.000	0.000	0.000	0.000	0.000	0.000
405	A	451	HOH	0	-0.041	-0.018	35.897	0.001	0.001	0.000	0.000	0.000	0.000
406	A	452	HOH	0	-0.026	-0.021	21.232	0.000	0.000	0.000	0.000	0.000	0.000
407	A	453	HOH	0	-0.043	-0.026	53.062	0.000	0.000	0.000	0.000	0.000	0.000
408	A	456	HOH	0	-0.014	-0.034	49.205	0.000	0.000	0.000	0.000	0.000	0.000
409	A	458	HOH	0	-0.032	-0.018	44.227	0.000	0.000	0.000	0.000	0.000	0.000
410	A	461	HOH	0	-0.011	-0.012	32.213	0.000	0.000	0.000	0.000	0.000	0.000
411	A	465	HOH	0	0.003	0.008	46.432	0.000	0.000	0.000	0.000	0.000	0.000
412	A	467	HOH	0	0.010	0.026	29.338	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	469	HOH	0	-0.007	-0.007	53.277	0.000	0.000	0.000	0.000	0.000	0.000
414	A	472	HOH	0	-0.066	-0.057	55.161	0.000	0.000	0.000	0.000	0.000	0.000
415	A	473	HOH	0	-0.020	-0.012	28.504	0.001	0.001	0.000	0.000	0.000	0.000
416	A	478	HOH	0	-0.044	-0.028	24.788	-0.007	-0.007	0.000	0.000	0.000	0.000
417	A	484	HOH	0	-0.056	-0.037	28.087	0.000	0.000	0.000	0.000	0.000	0.000
418	A	485	HOH	0	-0.005	-0.002	18.629	-0.008	-0.008	0.000	0.000	0.000	0.000
419	A	487	HOH	0	-0.064	-0.044	40.343	0.000	0.000	0.000	0.000	0.000	0.000
420	A	490	HOH	0	-0.026	-0.017	47.646	0.000	0.000	0.000	0.000	0.000	0.000
421	A	491	HOH	0	0.025	0.021	43.896	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	492	HOH	0	-0.065	-0.057	33.602	0.001	0.001	0.000	0.000	0.000	0.000
423	A	496	HOH	0	-0.034	-0.026	34.105	0.001	0.001	0.000	0.000	0.000	0.000
424	A	497	HOH	0	0.024	0.018	45.518	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	498	HOH	0	-0.024	-0.013	54.523	0.000	0.000	0.000	0.000	0.000	0.000
426	A	500	HOH	0	-0.010	-0.012	36.101	0.000	0.000	0.000	0.000	0.000	0.000
427	A	501	HOH	0	-0.016	-0.024	34.167	0.000	0.000	0.000	0.000	0.000	0.000
428	A	502	HOH	0	-0.039	-0.020	57.964	0.000	0.000	0.000	0.000	0.000	0.000
429	A	504	HOH	0	-0.043	-0.031	50.556	0.000	0.000	0.000	0.000	0.000	0.000
430	A	505	HOH	0	-0.051	-0.050	16.165	0.012	0.012	0.000	0.000	0.000	0.000
431	A	506	HOH	0	-0.027	-0.032	28.630	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	508	HOH	0	0.028	0.029	55.424	0.000	0.000	0.000	0.000	0.000	0.000
433	A	512	HOH	0	-0.014	-0.034	28.497	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	513	HOH	0	0.009	0.009	31.070	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	514	HOH	0	-0.057	-0.068	53.377	0.000	0.000	0.000	0.000	0.000	0.000
436	A	516	HOH	0	-0.008	-0.021	41.379	0.000	0.000	0.000	0.000	0.000	0.000
437	A	519	HOH	0	-0.011	-0.012	48.968	0.000	0.000	0.000	0.000	0.000	0.000
438	A	520	HOH	0	-0.038	-0.027	35.367	0.001	0.001	0.000	0.000	0.000	0.000
439	A	521	HOH	0	-0.035	-0.019	31.039	0.002	0.002	0.000	0.000	0.000	0.000
440	A	522	HOH	0	0.062	0.064	50.832	0.000	0.000	0.000	0.000	0.000	0.000
441	A	523	HOH	0	-0.050	-0.036	35.339	0.000	0.000	0.000	0.000	0.000	0.000
442	A	525	HOH	0	-0.029	-0.044	37.291	0.000	0.000	0.000	0.000	0.000	0.000
443	A	528	HOH	0	-0.023	-0.016	41.649	0.001	0.001	0.000	0.000	0.000	0.000
444	A	529	HOH	0	-0.065	-0.050	47.381	0.001	0.001	0.000	0.000	0.000	0.000
445	A	532	HOH	0	-0.028	-0.014	25.608	-0.005	-0.005	0.000	0.000	0.000	0.000
446	A	535	HOH	0	-0.034	-0.036	52.088	0.000	0.000	0.000	0.000	0.000	0.000
447	A	537	HOH	0	0.027	0.027	23.900	0.006	0.006	0.000	0.000	0.000	0.000
448	A	538	HOH	0	0.006	0.003	36.362	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	540	HOH	0	-0.018	-0.022	25.528	-0.005	-0.005	0.000	0.000	0.000	0.000
450	A	541	HOH	0	0.016	0.011	37.945	0.000	0.000	0.000	0.000	0.000	0.000
451	A	547	HOH	0	-0.053	-0.048	43.456	0.001	0.001	0.000	0.000	0.000	0.000
452	A	548	HOH	0	-0.037	-0.032	23.051	0.000	0.000	0.000	0.000	0.000	0.000
453	A	550	HOH	0	-0.041	-0.023	16.510	0.006	0.006	0.000	0.000	0.000	0.000
454	A	553	HOH	0	0.025	0.027	39.534	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	555	HOH	0	0.008	0.013	42.947	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	556	HOH	0	-0.074	-0.070	58.157	0.000	0.000	0.000	0.000	0.000	0.000
457	A	562	HOH	0	-0.033	-0.033	41.727	0.001	0.001	0.000	0.000	0.000	0.000
458	A	564	HOH	0	0.029	0.020	47.865	0.000	0.000	0.000	0.000	0.000	0.000
459	A	567	HOH	0	-0.044	-0.040	26.714	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	569	HOH	0	-0.062	-0.050	44.395	0.001	0.001	0.000	0.000	0.000	0.000
461	A	570	HOH	0	-0.041	-0.034	47.304	0.001	0.001	0.000	0.000	0.000	0.000
462	A	571	HOH	0	-0.066	-0.056	37.562	0.001	0.001	0.000	0.000	0.000	0.000
463	A	572	HOH	0	-0.017	-0.011	33.719	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	575	HOH	0	-0.009	-0.020	27.003	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	576	HOH	0	-0.029	-0.014	51.492	0.000	0.000	0.000	0.000	0.000	0.000
466	A	580	HOH	0	0.006	0.011	55.252	0.000	0.000	0.000	0.000	0.000	0.000
467	A	583	HOH	0	-0.031	-0.015	52.087	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	586	HOH	0	-0.031	-0.017	57.662	0.000	0.000	0.000	0.000	0.000	0.000
469	A	588	HOH	0	-0.025	-0.023	30.715	0.002	0.002	0.000	0.000	0.000	0.000
470	A	590	HOH	0	-0.015	-0.012	44.810	0.000	0.000	0.000	0.000	0.000	0.000
471	A	593	HOH	0	-0.050	-0.029	24.150	0.001	0.001	0.000	0.000	0.000	0.000
472	A	595	HOH	0	-0.040	-0.040	54.111	0.000	0.000	0.000	0.000	0.000	0.000
473	A	596	HOH	0	-0.053	-0.035	51.272	0.001	0.001	0.000	0.000	0.000	0.000
474	A	612	HOH	0	-0.031	-0.016	33.289	0.002	0.002	0.000	0.000	0.000	0.000
475	A	723	HOH	0	-0.034	-0.026	31.275	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	971	HOH	0	-0.019	-0.022	52.633	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	987	HOH	0	-0.047	-0.024	30.883	0.002	0.002	0.000	0.000	0.000	0.000
478	A	1000	HOH	0	-0.058	-0.052	32.452	0.001	0.001	0.000	0.000	0.000	0.000
479	A	1006	HOH	0	-0.036	-0.024	58.783	0.000	0.000	0.000	0.000	0.000	0.000
480	A	1043	HOH	0	-0.069	-0.087	23.051	-0.004	-0.004	0.000	0.000	0.000	0.000
481	A	1062	HOH	0	-0.025	-0.012	38.468	0.000	0.000	0.000	0.000	0.000	0.000
482	A	1084	HOH	0	-0.003	0.012	54.423	0.000	0.000	0.000	0.000	0.000	0.000
483	A	1091	HOH	0	-0.034	-0.029	55.180	0.000	0.000	0.000	0.000	0.000	0.000
484	A	1092	HOH	0	-0.027	-0.024	52.712	0.000	0.000	0.000	0.000	0.000	0.000
485	A	1094	HOH	0	-0.017	-0.031	36.016	0.001	0.001	0.000	0.000	0.000	0.000
486	A	1095	HOH	0	-0.010	-0.007	48.162	0.000	0.000	0.000	0.000	0.000	0.000
487	A	1096	HOH	0	0.006	0.006	44.233	0.001	0.001	0.000	0.000	0.000	0.000
488	A	1097	HOH	0	-0.054	-0.041	36.095	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	1098	HOH	0	0.012	0.021	50.667	0.001	0.001	0.000	0.000	0.000	0.000
490	A	1100	HOH	0	-0.054	-0.028	26.781	-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:-6:ACE)