FMO DATABASE

FMODB ID: X167Z

Calculation Name: 3M3P-A-Xray29

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M3P

Chain ID: A

ChEMBL ID:

UniProt ID: Q1H479

Base Structure: X-ray

Registration Date: 2018-09-06

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	520
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4464799.105739
FMO2-HF: Nuclear repulsion	4344333.51563
FMO2-HF: Total energy	-120465.590109
FMO2-MP2: Total energy	-120804.05144

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

Summations of interaction energy for fragment #1(A:1:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.274	2.205	0.037	-1.038	-0.93	-0.005

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 : 0.029 / q_NPA : 0.004

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	0.006	0.124	3.810	0.559	1.720	-0.011	-0.571	-0.579	-0.001
4	A	4	LYS	1	0.881	0.947	5.887	0.168	0.168	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.004	0.016	9.000	0.089	0.089	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.011	0.004	10.080	0.043	0.043	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.006	0.017	12.669	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.017	-0.009	15.474	0.028	0.028	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.012	-0.009	18.250	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.027	0.014	21.872	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.017	-0.015	23.950	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.026	-0.008	27.261	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.011	0.006	26.898	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.054	0.026	27.036	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.765	-0.814	26.961	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.070	0.041	23.079	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.017	-0.009	18.312	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.030	0.018	20.408	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.013	-0.033	19.767	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.010	0.008	15.808	0.017	0.017	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.001	0.001	15.541	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.800	-0.891	14.634	0.089	0.089	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.001	0.015	14.287	0.039	0.039	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.007	0.003	11.201	0.054	0.054	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.003	0.003	10.167	0.066	0.066	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.006	0.005	10.541	0.075	0.075	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.757	-0.823	9.650	0.515	0.515	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.060	-0.018	5.577	0.262	0.262	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.003	0.012	5.164	0.058	0.135	-0.001	-0.002	-0.074	0.000
30	A	30	PRO	0	0.005	0.022	5.116	0.026	0.026	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.017	-0.003	8.087	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.032	-0.018	11.738	0.030	0.030	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.039	-0.014	14.617	0.015	0.015	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.015	0.006	18.238	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.798	0.853	21.222	0.062	0.062	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.026	0.014	24.006	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.756	-0.846	27.423	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.788	0.873	25.419	0.074	0.074	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.026	0.012	29.035	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.721	-0.799	23.456	-0.101	-0.101	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.020	0.001	24.264	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.087	0.041	22.778	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.002	0.025	19.165	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.016	-0.004	21.586	0.013	0.013	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.808	-0.879	19.067	-0.147	-0.147	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.094	0.031	19.142	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.892	0.954	16.750	0.164	0.164	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.769	-0.833	15.114	-0.313	-0.313	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.088	-0.018	13.173	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.014	-0.001	10.112	0.053	0.053	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.052	0.007	12.481	0.056	0.056	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.014	0.011	15.255	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.014	0.007	17.744	0.019	0.019	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.066	-0.015	19.364	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.026	0.006	21.628	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.078	0.028	24.437	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.022	-0.006	28.042	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.022	0.007	30.624	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.038	-0.008	32.372	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.041	0.013	34.603	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.011	-0.011	33.706	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.026	-0.017	34.742	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.687	-0.796	36.615	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.827	-0.885	36.811	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.035	0.026	33.543	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.015	0.019	33.115	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.066	0.023	28.900	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.015	0.034	30.039	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.005	-0.005	31.376	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.008	-0.003	27.168	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.053	0.018	24.584	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.012	-0.010	26.962	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.007	-0.005	28.822	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.001	0.011	21.689	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.006	0.002	24.013	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.881	0.939	25.202	0.048	0.048	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.738	-0.825	24.097	-0.083	-0.083	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.020	0.000	20.918	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.000	-0.004	22.171	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.011	0.018	24.586	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.040	-0.043	20.819	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.902	0.966	20.431	0.010	0.010	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.008	0.021	16.459	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.020	0.010	16.153	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.024	-0.002	18.376	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.007	0.004	18.777	0.012	0.012	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.012	-0.003	21.574	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.036	0.015	20.654	0.016	0.016	0.000	0.000	0.000	0.000
89	A	89	CYM	-1	-0.742	-0.656	26.028	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.015	0.004	29.410	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.028	0.001	26.015	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.013	-0.006	26.971	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.035	0.009	28.478	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.005	0.002	28.159	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.000	0.008	24.954	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.000	0.000	28.114	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.823	0.902	31.542	0.024	0.024	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.021	0.005	29.187	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.019	0.001	28.939	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.027	0.019	31.858	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.017	0.014	34.597	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.869	-0.877	36.249	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.005	-0.021	34.917	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.005	0.009	38.092	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.791	-0.898	40.603	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.031	-0.019	40.566	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.015	0.012	42.970	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.049	0.052	44.836	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.052	0.039	41.272	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.774	-0.832	37.720	0.012	0.012	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.009	0.003	37.947	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.009	-0.009	37.049	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	TRP	0	-0.046	-0.035	31.601	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.001	0.012	36.224	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.826	0.883	36.837	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.037	0.023	35.172	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	TRP	0	-0.047	-0.029	37.028	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.022	0.023	33.189	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.028	0.030	35.105	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.050	-0.017	35.622	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.029	0.009	33.332	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.068	0.042	32.139	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.103	0.047	29.359	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.023	0.013	28.793	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.009	0.012	29.692	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.775	-0.804	24.540	0.062	0.062	0.000	0.000	0.000	0.000
127	A	127	TRP	0	-0.008	-0.014	21.151	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.001	-0.006	24.990	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.008	0.022	27.624	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.015	0.019	28.117	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.034	-0.024	31.911	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.762	-0.865	34.793	0.042	0.042	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.735	-0.812	35.155	0.027	0.027	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.018	0.032	30.650	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.758	-0.829	33.642	0.028	0.028	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.010	0.002	31.464	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.009	0.000	30.909	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.814	-0.934	32.062	0.012	0.012	0.000	0.000	0.000	0.000
139	A	139	TRP	0	-0.027	-0.045	34.144	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	HIS	1	0.797	0.869	34.855	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.008	-0.040	36.772	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	GLN	0	0.041	0.033	37.471	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.054	0.053	36.773	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.004	0.003	31.430	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.023	0.041	35.984	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.004	-0.006	34.156	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.019	0.039	31.397	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.025	0.008	34.303	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.001	0.016	33.160	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.020	0.015	31.122	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.024	-0.018	31.333	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	HIS	0	0.024	-0.002	31.892	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.010	-0.017	28.569	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.012	0.001	30.974	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.867	0.953	34.243	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.014	-0.013	37.421	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.930	-0.952	39.346	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	HIS	0	0.000	0.001	42.173	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	CYS	0	-0.035	0.007	37.665	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.036	0.026	38.528	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.015	0.007	35.843	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	GLN	0	0.039	0.012	33.248	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.031	0.010	29.172	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.066	-0.041	28.406	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.011	0.008	25.735	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.001	-0.001	26.565	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.767	-0.877	25.596	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.863	-0.860	24.182	0.039	0.039	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.064	-0.025	19.188	0.008	0.008	0.000	0.000	0.000	0.000
170	A	170	HIS	0	0.004	0.015	21.004	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.012	-0.001	22.321	0.006	0.006	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.015	0.007	24.428	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.008	-0.017	24.430	0.005	0.005	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.007	0.024	28.757	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	175	CYS	0	0.020	0.046	30.277	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	HIS	1	0.781	0.889	27.631	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.014	-0.005	22.969	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.729	-0.834	22.483	0.022	0.022	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.076	-0.009	23.865	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	GLN	0	0.052	0.004	21.168	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.030	0.005	26.531	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.064	-0.038	24.713	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	MET	0	0.018	0.032	24.893	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.031	0.027	29.264	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.845	0.908	32.314	-0.027	-0.027	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.824	-0.914	29.023	0.007	0.007	0.000	0.000	0.000	0.000
187	A	187	TRP	0	0.022	0.004	28.083	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	CYS	0	-0.018	-0.007	34.124	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.002	0.007	36.554	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.034	0.013	32.983	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.024	-0.034	37.411	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.043	0.031	39.608	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.755	-0.852	42.164	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.747	-0.805	39.430	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.014	0.009	39.269	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.879	0.932	43.296	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.035	-0.025	46.412	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.027	0.031	46.576	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.012	-0.007	47.610	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.931	-0.965	44.291	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.032	0.015	45.991	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.726	-0.841	47.418	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.012	-0.003	49.238	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.026	-0.006	51.427	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	GLN	0	0.011	0.017	45.249	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.006	0.027	46.490	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.058	-0.007	40.799	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.074	0.052	42.000	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	GLN	0	0.298	0.276	40.072	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.045	0.044	42.922	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.114	0.037	40.918	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.048	-0.024	40.981	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.783	-0.852	42.069	0.015	0.015	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.073	0.054	36.437	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.004	0.006	36.606	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.848	0.931	38.306	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.824	-0.893	37.880	0.031	0.031	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.044	0.003	32.888	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.810	-0.915	31.788	0.043	0.043	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.011	0.000	31.319	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.805	0.885	32.247	-0.025	-0.025	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.001	0.010	27.606	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.005	0.018	27.542	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.009	-0.023	27.644	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.014	0.031	26.998	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	ASN	0	0.029	0.018	23.714	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.780	0.870	22.296	-0.095	-0.095	0.000	0.000	0.000	0.000
228	A	228	TRP	0	0.026	0.015	24.097	0.008	0.008	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.033	0.024	23.020	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.715	-0.824	19.333	0.130	0.130	0.000	0.000	0.000	0.000
231	A	231	HIS	0	-0.038	0.003	19.699	0.018	0.018	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.003	0.006	21.178	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.009	-0.033	17.097	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.019	0.019	16.258	0.008	0.008	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.804	0.953	16.901	-0.055	-0.055	0.000	0.000	0.000	0.000
236	A	236	TRP	0	0.019	0.016	14.842	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.016	0.003	11.739	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.887	0.960	13.449	-0.140	-0.140	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.080	0.043	15.490	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.061	-0.007	10.255	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	241	GLN	0	0.014	-0.003	13.274	0.012	0.012	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.779	0.886	6.768	-0.437	-0.437	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.837	-0.906	9.699	-0.310	-0.310	0.000	0.000	0.000	0.000
244	A	244	GLY	0	-0.017	-0.002	9.824	0.021	0.021	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.013	-0.002	6.497	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.010	-0.003	11.488	0.062	0.062	0.000	0.000	0.000	0.000
247	A	247	HIS	0	-0.095	-0.062	13.391	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	HIS	0	0.023	0.034	11.601	-0.020	-0.020	0.000	0.000	0.000	0.000
249	A	249	HIS	0	0.008	0.001	7.254	-0.106	-0.106	0.000	0.000	0.000	0.000
250	A	250	HIS	0	0.037	0.018	11.771	-0.054	-0.054	0.000	0.000	0.000	0.000
251	A	256	HOH	0	0.008	0.003	6.172	-0.062	-0.062	0.000	0.000	0.000	0.000
252	A	257	HOH	0	-0.013	-0.013	19.774	0.009	0.009	0.000	0.000	0.000	0.000
253	A	258	HOH	0	-0.007	-0.002	47.359	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	HOH	0	0.003	-0.004	11.821	0.021	0.021	0.000	0.000	0.000	0.000
255	A	260	HOH	0	0.028	0.020	44.572	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	HOH	0	-0.023	-0.024	40.263	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	262	HOH	0	-0.036	-0.030	28.286	0.002	0.002	0.000	0.000	0.000	0.000
258	A	263	HOH	0	-0.010	-0.013	41.700	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	HOH	0	0.010	0.010	22.750	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	265	HOH	0	-0.032	-0.014	40.188	0.000	0.000	0.000	0.000	0.000	0.000
261	A	267	HOH	0	0.013	-0.002	31.628	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	271	HOH	0	-0.044	-0.032	16.876	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	272	HOH	0	-0.018	-0.008	44.118	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	273	HOH	0	-0.041	-0.026	14.439	0.008	0.008	0.000	0.000	0.000	0.000
265	A	274	HOH	0	0.032	0.009	9.945	-0.063	-0.063	0.000	0.000	0.000	0.000
266	A	275	HOH	0	-0.004	-0.006	25.361	0.003	0.003	0.000	0.000	0.000	0.000
267	A	276	HOH	0	-0.016	-0.014	37.037	0.000	0.000	0.000	0.000	0.000	0.000
268	A	278	HOH	0	0.015	0.008	37.671	0.000	0.000	0.000	0.000	0.000	0.000
269	A	279	HOH	0	-0.025	-0.029	13.979	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	281	HOH	0	-0.036	-0.016	8.145	0.036	0.036	0.000	0.000	0.000	0.000
271	A	282	HOH	0	0.025	0.020	27.767	0.002	0.002	0.000	0.000	0.000	0.000
272	A	283	HOH	0	-0.005	-0.022	42.537	0.000	0.000	0.000	0.000	0.000	0.000
273	A	287	HOH	0	-0.030	-0.020	41.411	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	288	HOH	0	0.019	0.015	43.177	0.000	0.000	0.000	0.000	0.000	0.000
275	A	289	HOH	0	0.017	0.008	41.801	0.000	0.000	0.000	0.000	0.000	0.000
276	A	292	HOH	0	-0.001	-0.003	33.361	0.001	0.001	0.000	0.000	0.000	0.000
277	A	293	HOH	0	0.031	0.031	35.721	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	294	HOH	0	-0.014	-0.014	41.641	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	299	HOH	0	-0.032	-0.018	49.063	0.000	0.000	0.000	0.000	0.000	0.000
280	A	300	HOH	0	-0.023	-0.024	38.887	0.001	0.001	0.000	0.000	0.000	0.000
281	A	302	HOH	0	-0.033	-0.023	40.702	0.001	0.001	0.000	0.000	0.000	0.000
282	A	306	HOH	0	0.005	0.004	43.837	0.001	0.001	0.000	0.000	0.000	0.000
283	A	307	HOH	0	-0.075	-0.059	22.466	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	308	HOH	0	0.029	0.019	27.366	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	309	HOH	0	-0.027	-0.021	29.012	0.000	0.000	0.000	0.000	0.000	0.000
286	A	311	HOH	0	-0.038	-0.029	26.359	0.001	0.001	0.000	0.000	0.000	0.000
287	A	313	HOH	0	-0.043	-0.041	40.403	0.001	0.001	0.000	0.000	0.000	0.000
288	A	315	HOH	0	-0.013	-0.008	19.132	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	318	HOH	0	0.010	-0.006	40.787	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	323	HOH	0	-0.026	-0.019	37.273	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	328	HOH	0	-0.012	0.006	44.034	0.000	0.000	0.000	0.000	0.000	0.000
292	A	330	HOH	0	-0.008	-0.010	46.399	0.000	0.000	0.000	0.000	0.000	0.000
293	A	331	HOH	0	0.043	0.022	39.760	0.000	0.000	0.000	0.000	0.000	0.000
294	A	333	HOH	0	0.007	0.006	31.265	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	335	HOH	0	0.039	-0.055	31.273	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	337	HOH	0	-0.032	-0.023	38.206	0.000	0.000	0.000	0.000	0.000	0.000
297	A	338	HOH	0	0.000	0.002	10.676	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	339	HOH	0	-0.012	-0.022	35.067	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	340	HOH	0	0.014	0.013	9.991	-0.028	-0.028	0.000	0.000	0.000	0.000
300	A	344	HOH	0	-0.044	-0.025	51.615	0.000	0.000	0.000	0.000	0.000	0.000
301	A	345	HOH	0	-0.032	-0.032	27.784	0.002	0.002	0.000	0.000	0.000	0.000
302	A	348	HOH	0	-0.003	-0.009	40.184	0.000	0.000	0.000	0.000	0.000	0.000
303	A	349	HOH	0	-0.027	-0.025	45.948	0.000	0.000	0.000	0.000	0.000	0.000
304	A	350	HOH	0	-0.058	-0.041	25.460	0.002	0.002	0.000	0.000	0.000	0.000
305	A	352	HOH	0	0.047	0.022	16.805	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	353	HOH	0	-0.041	-0.026	49.043	0.000	0.000	0.000	0.000	0.000	0.000
307	A	354	HOH	0	-0.046	-0.040	46.267	0.000	0.000	0.000	0.000	0.000	0.000
308	A	360	HOH	0	-0.003	-0.004	30.309	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	361	HOH	0	0.049	-0.034	32.968	0.000	0.000	0.000	0.000	0.000	0.000
310	A	362	HOH	0	-0.026	0.010	35.755	0.000	0.000	0.000	0.000	0.000	0.000
311	A	365	HOH	0	-0.013	-0.012	32.303	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	366	HOH	0	-0.050	-0.031	39.153	0.000	0.000	0.000	0.000	0.000	0.000
313	A	367	HOH	0	-0.090	-0.076	19.334	0.004	0.004	0.000	0.000	0.000	0.000
314	A	368	HOH	0	-0.036	-0.022	40.118	0.000	0.000	0.000	0.000	0.000	0.000
315	A	369	HOH	0	0.024	0.016	39.766	0.000	0.000	0.000	0.000	0.000	0.000
316	A	370	HOH	0	0.034	0.028	30.675	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	371	HOH	0	-0.052	-0.039	38.401	0.001	0.001	0.000	0.000	0.000	0.000
318	A	372	HOH	0	-0.044	-0.038	39.585	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	373	HOH	0	-0.007	-0.006	10.564	-0.023	-0.023	0.000	0.000	0.000	0.000
320	A	374	HOH	0	-0.011	-0.009	19.777	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	375	HOH	0	-0.014	-0.005	20.523	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	377	HOH	0	-0.041	-0.031	13.140	-0.037	-0.037	0.000	0.000	0.000	0.000
323	A	378	HOH	0	0.005	-0.015	14.317	0.014	0.014	0.000	0.000	0.000	0.000
324	A	379	HOH	0	-0.037	-0.023	20.390	0.001	0.001	0.000	0.000	0.000	0.000
325	A	381	HOH	0	-0.050	-0.034	11.297	0.004	0.004	0.000	0.000	0.000	0.000
326	A	383	HOH	0	0.014	0.009	48.092	0.000	0.000	0.000	0.000	0.000	0.000
327	A	386	HOH	0	-0.050	-0.035	37.413	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	389	HOH	0	-0.048	-0.024	49.745	0.000	0.000	0.000	0.000	0.000	0.000
329	A	391	HOH	0	-0.017	-0.015	33.738	0.002	0.002	0.000	0.000	0.000	0.000
330	A	392	HOH	0	-0.035	-0.042	42.500	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	400	HOH	0	-0.034	-0.025	32.454	0.000	0.000	0.000	0.000	0.000	0.000
332	A	403	HOH	0	-0.035	-0.026	26.428	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	410	HOH	0	-0.042	-0.029	33.233	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	414	HOH	0	-0.037	-0.029	38.706	0.000	0.000	0.000	0.000	0.000	0.000
335	A	415	HOH	0	-0.272	-0.197	41.012	0.000	0.000	0.000	0.000	0.000	0.000
336	A	419	HOH	0	-0.038	-0.022	39.419	0.000	0.000	0.000	0.000	0.000	0.000
337	A	423	HOH	0	-0.064	-0.066	25.469	0.002	0.002	0.000	0.000	0.000	0.000
338	A	432	HOH	0	-0.032	0.000	13.027	0.026	0.026	0.000	0.000	0.000	0.000
339	A	433	HOH	0	-0.037	-0.028	30.296	0.001	0.001	0.000	0.000	0.000	0.000
340	A	437	HOH	0	-0.115	-0.100	36.167	0.001	0.001	0.000	0.000	0.000	0.000
341	A	438	HOH	0	-0.057	-0.039	45.451	0.000	0.000	0.000	0.000	0.000	0.000
342	A	440	HOH	0	-0.067	-0.059	21.815	0.001	0.001	0.000	0.000	0.000	0.000
343	A	445	HOH	0	-0.011	-0.013	24.368	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	447	HOH	0	-0.021	-0.016	40.810	0.000	0.000	0.000	0.000	0.000	0.000
345	A	449	HOH	0	0.003	-0.001	32.270	0.001	0.001	0.000	0.000	0.000	0.000
346	A	450	HOH	0	-0.031	-0.025	34.416	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	454	HOH	0	-0.047	-0.025	45.832	0.000	0.000	0.000	0.000	0.000	0.000
348	A	456	HOH	0	-0.018	-0.012	8.125	0.064	0.064	0.000	0.000	0.000	0.000
349	A	458	HOH	0	-0.050	-0.028	50.976	0.000	0.000	0.000	0.000	0.000	0.000
350	A	459	HOH	0	-0.010	-0.012	39.961	0.000	0.000	0.000	0.000	0.000	0.000
351	A	463	HOH	0	-0.009	-0.005	23.566	0.003	0.003	0.000	0.000	0.000	0.000
352	A	464	HOH	0	-0.001	-0.005	18.907	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	465	HOH	0	-0.044	-0.031	28.809	0.002	0.002	0.000	0.000	0.000	0.000
354	A	468	HOH	0	-0.062	-0.048	48.137	0.000	0.000	0.000	0.000	0.000	0.000
355	A	477	HOH	0	-0.025	-0.018	38.607	0.000	0.000	0.000	0.000	0.000	0.000
356	A	478	HOH	0	-0.008	-0.029	31.174	0.000	0.000	0.000	0.000	0.000	0.000
357	A	481	HOH	0	-0.039	-0.029	40.891	0.000	0.000	0.000	0.000	0.000	0.000
358	A	483	HOH	0	0.001	-0.004	40.737	0.000	0.000	0.000	0.000	0.000	0.000
359	A	486	HOH	0	-0.008	-0.015	44.417	0.000	0.000	0.000	0.000	0.000	0.000
360	A	491	HOH	0	-0.055	-0.040	38.350	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	493	HOH	0	0.001	-0.022	44.013	0.000	0.000	0.000	0.000	0.000	0.000
362	A	496	HOH	0	0.025	0.021	35.467	0.001	0.001	0.000	0.000	0.000	0.000
363	A	498	HOH	0	-0.043	-0.042	36.335	0.000	0.000	0.000	0.000	0.000	0.000
364	A	499	HOH	0	-0.028	-0.024	21.497	0.001	0.001	0.000	0.000	0.000	0.000
365	A	500	HOH	0	0.021	0.021	19.137	0.001	0.001	0.000	0.000	0.000	0.000
366	A	501	HOH	0	-0.026	-0.020	38.322	0.001	0.001	0.000	0.000	0.000	0.000
367	A	503	HOH	0	-0.046	-0.045	37.317	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	507	HOH	0	0.015	0.009	13.086	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	508	HOH	0	-0.073	-0.048	50.664	0.000	0.000	0.000	0.000	0.000	0.000
370	A	509	HOH	0	-0.008	-0.028	26.244	0.001	0.001	0.000	0.000	0.000	0.000
371	A	511	HOH	0	-0.043	-0.029	3.280	-0.916	-0.223	0.049	-0.465	-0.277	-0.004
372	A	513	HOH	0	-0.026	-0.017	6.724	0.130	0.130	0.000	0.000	0.000	0.000
373	A	515	HOH	0	-0.022	-0.034	47.623	0.000	0.000	0.000	0.000	0.000	0.000
374	A	521	HOH	0	0.010	-0.006	31.514	0.002	0.002	0.000	0.000	0.000	0.000
375	A	523	HOH	0	-0.039	-0.021	51.302	0.000	0.000	0.000	0.000	0.000	0.000
376	A	527	HOH	0	-0.028	-0.020	16.946	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	529	HOH	0	-0.018	-0.030	32.147	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	530	HOH	0	-0.037	-0.029	11.791	-0.017	-0.017	0.000	0.000	0.000	0.000
379	A	532	HOH	0	0.046	0.027	21.513	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	533	HOH	0	-0.024	-0.019	46.365	0.000	0.000	0.000	0.000	0.000	0.000
381	A	535	HOH	0	0.020	0.016	30.719	0.002	0.002	0.000	0.000	0.000	0.000
382	A	539	HOH	0	0.017	0.010	14.383	0.009	0.009	0.000	0.000	0.000	0.000
383	A	544	HOH	0	-0.002	0.002	45.619	0.000	0.000	0.000	0.000	0.000	0.000
384	A	546	HOH	0	-0.046	-0.032	13.174	0.005	0.005	0.000	0.000	0.000	0.000
385	A	548	HOH	0	-0.044	-0.027	23.458	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	550	HOH	0	0.022	0.016	45.752	0.001	0.001	0.000	0.000	0.000	0.000
387	A	551	HOH	0	-0.003	-0.012	26.221	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	555	HOH	0	-0.004	0.008	23.165	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	556	HOH	0	-0.038	-0.023	49.981	0.000	0.000	0.000	0.000	0.000	0.000
390	A	558	HOH	0	-0.053	-0.038	52.685	0.000	0.000	0.000	0.000	0.000	0.000
391	A	559	HOH	0	-0.053	-0.035	18.014	-0.008	-0.008	0.000	0.000	0.000	0.000
392	A	562	HOH	0	-0.043	-0.021	26.844	0.001	0.001	0.000	0.000	0.000	0.000
393	A	563	HOH	0	0.011	0.031	23.900	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	565	HOH	0	0.027	0.024	26.847	0.001	0.001	0.000	0.000	0.000	0.000
395	A	567	HOH	0	-0.011	-0.025	11.248	0.034	0.034	0.000	0.000	0.000	0.000
396	A	570	HOH	0	-0.032	-0.027	15.463	0.012	0.012	0.000	0.000	0.000	0.000
397	A	571	HOH	0	0.038	0.027	15.981	0.003	0.003	0.000	0.000	0.000	0.000
398	A	573	HOH	0	0.014	-0.001	29.353	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	574	HOH	0	-0.011	-0.043	25.707	0.000	0.000	0.000	0.000	0.000	0.000
400	A	578	HOH	0	-0.019	-0.019	23.269	0.004	0.004	0.000	0.000	0.000	0.000
401	A	579	HOH	0	-0.095	-0.120	27.388	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	581	HOH	0	-0.018	-0.013	34.004	0.000	0.000	0.000	0.000	0.000	0.000
403	A	582	HOH	0	0.033	-0.027	40.389	0.000	0.000	0.000	0.000	0.000	0.000
404	A	583	HOH	0	-0.056	-0.052	18.810	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	587	HOH	0	-0.038	-0.073	7.236	0.072	0.072	0.000	0.000	0.000	0.000
406	A	592	HOH	0	0.012	0.021	35.296	0.001	0.001	0.000	0.000	0.000	0.000
407	A	593	HOH	0	-0.068	-0.005	36.165	0.000	0.000	0.000	0.000	0.000	0.000
408	A	594	HOH	0	-0.062	-0.048	49.395	0.000	0.000	0.000	0.000	0.000	0.000
409	A	598	HOH	0	0.032	0.024	22.049	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	599	HOH	0	-0.045	-0.038	47.517	0.000	0.000	0.000	0.000	0.000	0.000
411	A	600	HOH	0	0.028	-0.017	18.150	0.002	0.002	0.000	0.000	0.000	0.000
412	A	601	HOH	0	-0.018	-0.026	28.632	0.003	0.003	0.000	0.000	0.000	0.000
413	A	602	HOH	0	-0.017	-0.016	44.944	0.001	0.001	0.000	0.000	0.000	0.000
414	A	606	HOH	0	-0.006	-0.004	24.872	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	607	HOH	0	-0.032	-0.019	39.763	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	612	HOH	0	-0.027	-0.021	29.641	0.001	0.001	0.000	0.000	0.000	0.000
417	A	613	HOH	0	0.016	0.015	25.345	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	614	HOH	0	-0.033	-0.030	32.472	0.001	0.001	0.000	0.000	0.000	0.000
419	A	616	HOH	0	0.003	0.009	40.993	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	617	HOH	0	-0.037	-0.025	24.702	0.004	0.004	0.000	0.000	0.000	0.000
421	A	618	HOH	0	0.059	-0.003	32.692	0.000	0.000	0.000	0.000	0.000	0.000
422	A	622	HOH	0	0.004	-0.010	30.304	0.001	0.001	0.000	0.000	0.000	0.000
423	A	623	HOH	0	-0.007	-0.017	47.664	0.000	0.000	0.000	0.000	0.000	0.000
424	A	626	HOH	0	-0.017	-0.019	43.132	0.000	0.000	0.000	0.000	0.000	0.000
425	A	628	HOH	0	-0.001	-0.012	33.349	0.000	0.000	0.000	0.000	0.000	0.000
426	A	631	HOH	0	-0.013	-0.017	40.611	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	633	HOH	0	0.006	-0.003	24.204	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	634	HOH	0	-0.043	-0.037	40.686	0.001	0.001	0.000	0.000	0.000	0.000
429	A	636	HOH	0	-0.020	-0.023	37.286	0.000	0.000	0.000	0.000	0.000	0.000
430	A	637	HOH	0	-0.037	-0.025	16.691	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	638	HOH	0	-0.003	-0.001	13.841	0.012	0.012	0.000	0.000	0.000	0.000
432	A	639	HOH	0	-0.021	-0.024	46.542	0.000	0.000	0.000	0.000	0.000	0.000
433	A	640	HOH	0	0.001	-0.008	41.684	0.001	0.001	0.000	0.000	0.000	0.000
434	A	641	HOH	0	0.044	0.026	45.349	0.000	0.000	0.000	0.000	0.000	0.000
435	A	642	HOH	0	0.014	0.015	40.570	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	644	HOH	0	-0.013	-0.019	48.912	0.000	0.000	0.000	0.000	0.000	0.000
437	A	645	HOH	0	-0.024	-0.013	21.249	0.006	0.006	0.000	0.000	0.000	0.000
438	A	646	HOH	0	-0.048	-0.040	36.345	0.000	0.000	0.000	0.000	0.000	0.000
439	A	647	HOH	0	-0.056	-0.038	22.156	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	648	HOH	0	0.017	0.003	38.707	0.000	0.000	0.000	0.000	0.000	0.000
441	A	649	HOH	0	-0.039	-0.033	37.708	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	650	HOH	0	-0.012	-0.017	25.751	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	651	HOH	0	-0.011	-0.010	29.082	0.002	0.002	0.000	0.000	0.000	0.000
444	A	652	HOH	0	-0.005	-0.001	39.297	0.000	0.000	0.000	0.000	0.000	0.000
445	A	653	HOH	0	-0.035	-0.033	38.562	0.000	0.000	0.000	0.000	0.000	0.000
446	A	654	HOH	0	-0.034	-0.030	42.753	0.000	0.000	0.000	0.000	0.000	0.000
447	A	655	HOH	0	-0.011	-0.021	35.085	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	656	HOH	0	0.036	0.026	39.453	0.000	0.000	0.000	0.000	0.000	0.000
449	A	657	HOH	0	-0.031	-0.017	32.037	0.001	0.001	0.000	0.000	0.000	0.000
450	A	658	HOH	0	-0.008	-0.008	23.982	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	659	HOH	0	-0.002	-0.009	39.084	0.001	0.001	0.000	0.000	0.000	0.000
452	A	660	HOH	0	0.006	-0.002	46.737	0.000	0.000	0.000	0.000	0.000	0.000
453	A	661	HOH	0	-0.011	-0.010	18.450	-0.007	-0.007	0.000	0.000	0.000	0.000
454	A	662	HOH	0	-0.037	-0.036	26.652	0.000	0.000	0.000	0.000	0.000	0.000
455	A	664	HOH	0	-0.021	-0.011	24.525	0.001	0.001	0.000	0.000	0.000	0.000
456	A	665	HOH	0	-0.036	-0.024	37.120	0.001	0.001	0.000	0.000	0.000	0.000
457	A	666	HOH	0	0.000	0.006	35.690	0.000	0.000	0.000	0.000	0.000	0.000
458	A	667	HOH	0	-0.028	-0.041	13.959	0.007	0.007	0.000	0.000	0.000	0.000
459	A	668	HOH	0	0.002	-0.006	40.711	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	669	HOH	0	0.018	0.017	41.543	0.000	0.000	0.000	0.000	0.000	0.000
461	A	670	HOH	0	-0.013	-0.009	25.721	0.004	0.004	0.000	0.000	0.000	0.000
462	A	671	HOH	0	-0.019	-0.014	47.039	0.000	0.000	0.000	0.000	0.000	0.000
463	A	672	HOH	0	0.020	0.021	36.127	0.001	0.001	0.000	0.000	0.000	0.000
464	A	673	HOH	0	-0.016	-0.013	17.060	0.004	0.004	0.000	0.000	0.000	0.000
465	A	674	HOH	0	-0.049	-0.033	14.516	0.006	0.006	0.000	0.000	0.000	0.000
466	A	675	HOH	0	-0.025	-0.016	23.560	0.001	0.001	0.000	0.000	0.000	0.000
467	A	676	HOH	0	0.019	0.017	39.546	0.000	0.000	0.000	0.000	0.000	0.000
468	A	677	HOH	0	0.038	0.030	34.848	0.002	0.002	0.000	0.000	0.000	0.000
469	A	678	HOH	0	-0.040	-0.030	18.724	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	679	HOH	0	-0.002	-0.009	43.544	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	680	HOH	0	-0.025	-0.049	25.969	0.001	0.001	0.000	0.000	0.000	0.000
472	A	683	HOH	0	-0.071	-0.046	25.164	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	686	HOH	0	0.001	-0.006	41.736	0.001	0.001	0.000	0.000	0.000	0.000
474	A	687	HOH	0	0.023	0.020	26.293	0.001	0.001	0.000	0.000	0.000	0.000
475	A	688	HOH	0	-0.021	-0.018	32.337	0.001	0.001	0.000	0.000	0.000	0.000
476	A	691	HOH	0	-0.022	-0.014	27.288	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	692	HOH	0	-0.034	-0.024	26.749	0.003	0.003	0.000	0.000	0.000	0.000
478	A	693	HOH	0	-0.057	-0.041	14.901	0.005	0.005	0.000	0.000	0.000	0.000
479	A	694	HOH	0	-0.019	-0.023	20.135	0.003	0.003	0.000	0.000	0.000	0.000
480	A	695	HOH	0	-0.057	-0.043	39.113	0.000	0.000	0.000	0.000	0.000	0.000
481	A	697	HOH	0	0.007	0.012	30.889	0.001	0.001	0.000	0.000	0.000	0.000
482	A	698	HOH	0	0.010	0.009	37.036	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	699	HOH	0	0.013	-0.001	14.123	-0.015	-0.015	0.000	0.000	0.000	0.000
484	A	701	HOH	0	0.002	-0.003	42.872	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	702	HOH	0	-0.025	-0.013	21.296	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	703	HOH	0	-0.044	-0.032	42.743	0.000	0.000	0.000	0.000	0.000	0.000
487	A	704	HOH	0	0.024	0.000	40.648	0.000	0.000	0.000	0.000	0.000	0.000
488	A	705	HOH	0	-0.027	-0.016	34.604	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	706	HOH	0	-0.038	-0.022	12.604	0.025	0.025	0.000	0.000	0.000	0.000
490	A	707	HOH	0	-0.037	-0.026	53.557	0.000	0.000	0.000	0.000	0.000	0.000
491	A	708	HOH	0	-0.062	-0.047	38.254	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	709	HOH	0	-0.013	0.000	35.741	0.000	0.000	0.000	0.000	0.000	0.000
493	A	710	HOH	0	-0.039	-0.021	25.406	0.002	0.002	0.000	0.000	0.000	0.000
494	A	713	HOH	0	-0.045	-0.025	28.734	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	714	HOH	0	-0.050	-0.044	42.977	0.000	0.000	0.000	0.000	0.000	0.000
496	A	715	HOH	0	-0.005	-0.006	26.126	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	716	HOH	0	-0.012	-0.011	26.138	0.003	0.003	0.000	0.000	0.000	0.000
498	A	717	HOH	0	-0.025	-0.022	29.711	0.000	0.000	0.000	0.000	0.000	0.000
499	A	721	HOH	0	-0.152	-0.116	30.541	0.001	0.001	0.000	0.000	0.000	0.000
500	A	722	HOH	0	-0.010	-0.008	24.536	0.001	0.001	0.000	0.000	0.000	0.000
501	A	725	HOH	0	-0.026	-0.018	28.160	0.001	0.001	0.000	0.000	0.000	0.000
502	A	726	HOH	0	0.015	0.004	31.621	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	727	HOH	0	-0.048	-0.026	30.979	0.000	0.000	0.000	0.000	0.000	0.000
504	A	728	HOH	0	-0.034	-0.028	29.017	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	729	HOH	0	-0.032	-0.023	7.846	0.052	0.052	0.000	0.000	0.000	0.000
506	A	730	HOH	0	-0.029	-0.025	31.352	0.002	0.002	0.000	0.000	0.000	0.000
507	A	733	HOH	0	-0.067	-0.038	40.026	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	734	HOH	0	-0.035	-0.023	37.048	0.001	0.001	0.000	0.000	0.000	0.000
509	A	735	HOH	0	-0.008	-0.002	44.382	0.001	0.001	0.000	0.000	0.000	0.000
510	A	736	HOH	0	-0.055	-0.039	44.330	0.000	0.000	0.000	0.000	0.000	0.000
511	A	737	HOH	0	0.003	-0.005	32.770	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	738	HOH	0	-0.033	-0.035	40.861	0.000	0.000	0.000	0.000	0.000	0.000
513	A	739	HOH	0	-0.020	-0.017	47.807	0.000	0.000	0.000	0.000	0.000	0.000
514	A	740	HOH	0	0.014	0.017	32.331	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	742	HOH	0	-0.037	-0.037	17.442	0.003	0.003	0.000	0.000	0.000	0.000
516	A	745	HOH	0	-0.013	-0.012	49.953	0.000	0.000	0.000	0.000	0.000	0.000
517	A	747	HOH	0	-0.024	-0.024	9.503	-0.027	-0.027	0.000	0.000	0.000	0.000
518	A	754	HOH	0	-0.020	-0.025	27.275	0.003	0.003	0.000	0.000	0.000	0.000
519	A	755	HOH	0	-0.034	-0.019	34.606	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	756	HOH	0	-0.029	-0.020	40.218	0.000	0.000	0.000	0.000	0.000	0.000

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