FMO DATABASE

FMODB ID: PJ239

Calculation Name: 4PW0-A-Xray28

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 4PW0

Chain ID: A

ChEMBL ID:

UniProt ID: C7PEX8

Base Structure: X-ray

Registration Date: 2018-07-26

Reference:

DOI:

Apendix: None

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	505
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5071930.331956
FMO2-HF: Nuclear repulsion	4944961.961393
FMO2-HF: Total energy	-126968.370563
FMO2-MP2: Total energy	-127328.514334

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:5:ACE)

Summations of interaction energy for fragment #1(A:5: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.
-0.995	0.962	0.141	-1.143	-0.953	-0.007

Interaction energy analysis for fragmet #1(A:5:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.018

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	7	ASP	-1	-0.751	-0.853	3.845	0.114	0.821	-0.010	-0.267	-0.429	0.000
4	A	8	HIS	0	0.031	0.027	6.983	-0.087	-0.087	0.000	0.000	0.000	0.000
5	A	9	ALA	0	-0.049	-0.015	10.277	0.028	0.028	0.000	0.000	0.000	0.000
6	A	10	THR	0	-0.013	-0.027	7.304	-0.159	-0.159	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.016	0.028	6.952	-0.083	-0.083	0.000	0.000	0.000	0.000
8	A	12	PRO	0	0.027	0.034	7.425	0.298	0.298	0.000	0.000	0.000	0.000
9	A	13	THR	0	0.003	0.010	10.494	0.016	0.016	0.000	0.000	0.000	0.000
10	A	14	GLN	0	-0.041	0.000	9.176	-0.063	-0.063	0.000	0.000	0.000	0.000
11	A	15	TYR	0	0.057	0.009	13.531	0.021	0.021	0.000	0.000	0.000	0.000
12	A	16	ILE	0	-0.018	0.000	16.739	0.005	0.005	0.000	0.000	0.000	0.000
13	A	17	GLU	-1	-0.931	-0.961	18.481	-0.086	-0.086	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.044	-0.022	21.148	0.010	0.010	0.000	0.000	0.000	0.000
15	A	19	ASN	0	-0.057	-0.034	23.915	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.023	0.013	27.388	0.000	0.000	0.000	0.000	0.000	0.000
17	A	21	THR	0	-0.005	-0.007	23.970	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.891	0.963	20.863	0.132	0.132	0.000	0.000	0.000	0.000
19	A	23	TYR	0	-0.025	-0.051	19.034	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.020	0.006	17.120	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	25	TYR	0	-0.050	-0.052	11.041	0.021	0.021	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.808	0.905	9.763	0.385	0.385	0.000	0.000	0.000	0.000
23	A	27	SER	0	0.004	-0.015	6.252	0.192	0.192	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.023	-0.009	5.338	-0.464	-0.464	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.034	0.025	4.336	0.153	0.260	0.000	-0.031	-0.077	0.000
26	A	30	ALA	0	-0.057	-0.034	3.120	-1.028	0.131	0.152	-0.817	-0.493	-0.007
27	A	31	PRO	0	0.000	-0.003	4.169	-0.608	-0.637	0.000	-0.025	0.055	0.000
28	A	32	SER	0	-0.006	-0.010	7.071	0.098	0.098	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.865	-0.932	10.354	0.272	0.272	0.000	0.000	0.000	0.000
30	A	34	ILE	0	-0.026	0.013	13.794	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	35	PRO	0	0.020	0.017	11.371	0.009	0.009	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.005	0.011	12.310	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	37	ILE	0	-0.013	-0.014	13.215	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	38	CYS	0	-0.004	0.012	14.357	0.006	0.006	0.000	0.000	0.000	0.000
35	A	39	PHE	0	-0.003	0.005	16.951	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	40	GLN	0	0.068	0.038	19.242	0.024	0.024	0.000	0.000	0.000	0.000
37	A	41	HIS	0	0.025	0.021	21.486	0.002	0.002	0.000	0.000	0.000	0.000
38	A	42	PHE	0	0.016	0.006	24.847	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	43	THR	0	-0.022	-0.014	27.322	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	44	GLY	0	-0.015	0.014	23.225	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	45	THR	0	0.013	-0.006	20.863	0.004	0.004	0.000	0.000	0.000	0.000
42	A	46	LEU	0	0.050	0.033	14.530	0.000	0.000	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.789	-0.885	16.324	-0.308	-0.308	0.000	0.000	0.000	0.000
44	A	48	ASN	0	-0.010	0.016	18.160	0.002	0.002	0.000	0.000	0.000	0.000
45	A	49	TRP	0	-0.013	0.012	15.704	0.026	0.026	0.000	0.000	0.000	0.000
46	A	50	ASP	-1	-0.722	-0.851	17.101	-0.151	-0.151	0.000	0.000	0.000	0.000
47	A	51	PRO	0	0.030	0.035	13.931	0.008	0.008	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.010	-0.011	13.498	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	53	ILE	0	0.000	0.016	14.930	0.029	0.029	0.000	0.000	0.000	0.000
50	A	54	THR	0	0.000	-0.013	11.448	0.030	0.030	0.000	0.000	0.000	0.000
51	A	55	ASN	0	0.049	0.022	9.600	-0.074	-0.074	0.000	0.000	0.000	0.000
52	A	56	GLY	0	0.024	0.023	10.188	0.080	0.080	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.035	0.011	12.494	0.062	0.062	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.008	0.008	7.130	0.031	0.031	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.826	0.914	7.503	0.271	0.271	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.054	0.043	9.036	0.153	0.153	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.754	0.849	9.611	-0.242	-0.242	0.000	0.000	0.000	0.000
58	A	62	GLN	0	0.039	0.057	7.013	0.082	0.082	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.013	-0.006	7.956	-0.069	-0.069	0.000	0.000	0.000	0.000
60	A	64	ILE	0	-0.021	-0.002	9.121	-0.107	-0.107	0.000	0.000	0.000	0.000
61	A	65	ILE	0	-0.019	0.004	11.626	0.029	0.029	0.000	0.000	0.000	0.000
62	A	66	PHE	0	-0.007	-0.030	13.705	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	67	ASH	0	-0.011	-0.044	16.453	0.015	0.015	0.000	0.000	0.000	0.000
64	A	68	ASN	0	0.024	0.007	19.794	0.005	0.005	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.878	0.938	22.513	0.034	0.034	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.016	0.023	25.248	0.004	0.004	0.000	0.000	0.000	0.000
67	A	71	VAL	0	0.006	0.032	22.900	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	72	GLY	0	0.047	0.026	22.383	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	73	LEU	0	-0.049	-0.008	18.838	0.010	0.010	0.000	0.000	0.000	0.000
70	A	74	SER	0	0.010	0.002	20.822	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	75	SER	0	-0.038	0.019	22.476	0.004	0.004	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.075	0.033	25.785	0.003	0.003	0.000	0.000	0.000	0.000
73	A	77	THR	0	-0.044	-0.012	28.902	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	78	THR	0	-0.047	-0.016	27.925	0.001	0.001	0.000	0.000	0.000	0.000
75	A	79	PRO	0	0.030	0.035	29.104	0.003	0.003	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.729	-0.833	31.950	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	81	ASN	0	-0.041	-0.021	33.120	0.004	0.004	0.000	0.000	0.000	0.000
78	A	82	VAL	0	0.095	0.035	29.435	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	83	ALA	0	-0.003	0.016	29.896	0.000	0.000	0.000	0.000	0.000	0.000
80	A	84	ALA	0	0.040	0.011	30.587	0.002	0.002	0.000	0.000	0.000	0.000
81	A	85	MET	0	-0.019	0.004	26.917	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	86	THR	0	0.000	0.005	25.829	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	87	ALA	0	0.012	0.019	25.890	0.003	0.003	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.719	-0.830	25.560	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	89	ALA	0	0.027	0.012	21.715	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	90	LEU	0	0.042	0.019	21.440	0.003	0.003	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.746	-0.814	22.661	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	92	PHE	0	0.000	0.003	15.053	0.002	0.002	0.000	0.000	0.000	0.000
89	A	93	ILE	0	0.014	0.007	17.420	0.000	0.000	0.000	0.000	0.000	0.000
90	A	94	THR	0	-0.020	-0.038	18.150	0.013	0.013	0.000	0.000	0.000	0.000
91	A	95	ALA	0	0.020	0.030	19.858	0.012	0.012	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.010	0.009	13.424	0.000	0.000	0.000	0.000	0.000	0.000
93	A	97	GLY	0	-0.038	-0.009	15.432	0.024	0.024	0.000	0.000	0.000	0.000
94	A	98	ILE	0	-0.035	0.000	12.989	0.021	0.021	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.897	0.934	17.105	-0.080	-0.080	0.000	0.000	0.000	0.000
96	A	100	TYR	0	0.011	0.010	18.700	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	101	PHE	0	0.006	0.004	16.739	0.019	0.019	0.000	0.000	0.000	0.000
98	A	102	ASP	-1	-0.672	-0.778	16.854	0.121	0.121	0.000	0.000	0.000	0.000
99	A	103	VAL	0	-0.021	-0.017	17.513	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	104	LEU	0	0.038	0.025	17.173	0.004	0.004	0.000	0.000	0.000	0.000
101	A	105	GLY	0	-0.005	-0.008	19.780	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	106	PHE	0	-0.020	-0.009	22.230	0.004	0.004	0.000	0.000	0.000	0.000
103	A	107	SER	0	-0.022	-0.049	23.833	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	108	LEU	0	-0.021	-0.007	26.830	0.005	0.005	0.000	0.000	0.000	0.000
105	A	109	GLY	0	0.038	0.012	23.607	0.005	0.005	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.014	0.001	24.574	0.007	0.007	0.000	0.000	0.000	0.000
107	A	111	PHE	0	-0.033	-0.019	26.277	0.005	0.005	0.000	0.000	0.000	0.000
108	A	112	ILE	0	-0.008	-0.009	24.504	0.004	0.004	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.001	0.009	22.361	0.005	0.005	0.000	0.000	0.000	0.000
110	A	114	GLN	0	0.010	-0.002	25.297	0.008	0.008	0.000	0.000	0.000	0.000
111	A	115	TYR	0	0.006	0.010	28.888	0.004	0.004	0.000	0.000	0.000	0.000
112	A	116	MET	0	-0.019	-0.014	22.487	0.004	0.004	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.037	0.033	26.988	0.004	0.004	0.000	0.000	0.000	0.000
114	A	118	HIS	1	0.861	0.938	27.992	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	119	ILE	0	-0.028	-0.006	28.955	0.002	0.002	0.000	0.000	0.000	0.000
116	A	120	GLN	0	-0.061	-0.033	26.483	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	121	PRO	0	0.028	0.030	26.596	0.004	0.004	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.797	-0.913	26.789	0.054	0.054	0.000	0.000	0.000	0.000
119	A	123	MET	0	-0.092	-0.042	22.241	0.007	0.007	0.000	0.000	0.000	0.000
120	A	124	ILE	0	-0.009	0.002	21.703	0.006	0.006	0.000	0.000	0.000	0.000
121	A	125	ARG	1	0.834	0.900	18.197	-0.148	-0.148	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.831	0.923	20.923	-0.119	-0.119	0.000	0.000	0.000	0.000
123	A	127	ILE	0	0.015	0.005	21.405	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	128	ILE	0	-0.014	0.003	19.069	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	ILE	0	-0.016	-0.006	22.893	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	130	VAL	0	0.020	0.006	22.557	0.003	0.003	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.071	0.045	25.615	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	132	ALA	0	-0.011	-0.034	28.320	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.020	0.002	30.246	0.002	0.002	0.000	0.000	0.000	0.000
130	A	134	PRO	0	0.069	0.049	32.852	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	135	GLN	0	-0.027	0.006	34.932	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	136	GLY	0	0.026	0.013	36.701	0.002	0.002	0.000	0.000	0.000	0.000
133	A	137	VAL	0	0.003	0.025	36.985	0.000	0.000	0.000	0.000	0.000	0.000
134	A	138	LYS	1	0.911	0.928	40.054	0.006	0.006	0.000	0.000	0.000	0.000
135	A	139	VAL	0	0.004	0.030	37.892	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.018	0.017	34.817	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	141	HIS	0	-0.125	-0.050	38.852	0.000	0.000	0.000	0.000	0.000	0.000
138	A	142	THR	0	-0.007	-0.008	41.720	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	143	PHE	0	0.053	0.036	33.067	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	144	PRO	0	-0.007	-0.011	38.478	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	145	ASP	-1	-0.795	-0.876	40.077	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	146	LEU	0	0.023	0.034	35.864	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	147	ILE	0	0.010	0.005	34.111	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	148	ALA	0	-0.021	-0.003	37.675	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	149	ARG	1	0.858	0.919	40.587	0.029	0.029	0.000	0.000	0.000	0.000
146	A	150	ALA	0	0.055	0.031	35.573	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	151	MET	0	-0.055	-0.033	37.341	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	152	GLN	0	-0.056	-0.027	38.423	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.057	-0.002	36.966	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.863	-0.938	36.322	-0.064	-0.064	0.000	0.000	0.000	0.000
151	A	155	PRO	0	0.047	0.021	30.905	0.001	0.001	0.000	0.000	0.000	0.000
152	A	156	LYS	1	0.931	0.973	31.539	0.056	0.056	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.772	-0.844	32.595	-0.047	-0.047	0.000	0.000	0.000	0.000
154	A	158	ARG	1	0.908	0.964	32.895	0.067	0.067	0.000	0.000	0.000	0.000
155	A	159	PHE	0	-0.004	0.000	25.341	0.003	0.003	0.000	0.000	0.000	0.000
156	A	160	LEU	0	-0.029	-0.018	30.884	0.002	0.002	0.000	0.000	0.000	0.000
157	A	161	PHE	0	-0.003	0.005	32.792	0.004	0.004	0.000	0.000	0.000	0.000
158	A	162	ILE	0	0.006	0.013	30.313	0.004	0.004	0.000	0.000	0.000	0.000
159	A	163	PHE	0	0.030	0.012	26.914	0.003	0.003	0.000	0.000	0.000	0.000
160	A	164	PHE	0	-0.061	-0.009	26.742	0.001	0.001	0.000	0.000	0.000	0.000
161	A	165	GLU	-1	-0.674	-0.803	32.350	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	166	GLN	0	-0.010	-0.011	35.615	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	167	SER	0	-0.001	-0.017	36.624	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	168	GLU	-1	-0.836	-0.885	36.425	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	169	HIS	0	-0.048	-0.008	32.578	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	170	SER	0	0.044	0.012	32.221	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	171	ARG	1	0.881	0.916	31.445	0.039	0.039	0.000	0.000	0.000	0.000
168	A	172	SER	0	-0.066	-0.058	31.726	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	173	LYS	1	0.851	0.937	27.654	0.032	0.032	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.063	0.034	26.994	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	175	LEU	0	-0.033	-0.035	27.634	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	176	ALA	0	-0.013	-0.009	24.918	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	177	THR	0	-0.002	-0.005	22.741	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.018	-0.005	22.932	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	179	GLY	0	-0.013	0.002	23.804	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	180	ARG	1	0.769	0.849	18.885	0.088	0.088	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.002	0.008	18.817	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	182	TYR	0	-0.039	-0.015	20.314	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	183	GLU	-1	-0.808	-0.789	14.280	-0.397	-0.397	0.000	0.000	0.000	0.000
180	A	184	ARG	1	0.794	0.912	11.086	0.581	0.581	0.000	0.000	0.000	0.000
181	A	185	THR	0	-0.020	-0.053	16.258	0.031	0.031	0.000	0.000	0.000	0.000
182	A	186	THR	0	-0.013	-0.001	15.160	0.052	0.052	0.000	0.000	0.000	0.000
183	A	187	ASP	-1	-0.803	-0.888	14.096	-0.484	-0.484	0.000	0.000	0.000	0.000
184	A	188	ARG	1	0.843	0.904	16.032	0.206	0.206	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.692	-0.814	18.223	-0.185	-0.185	0.000	0.000	0.000	0.000
186	A	190	GLN	0	-0.065	-0.032	19.606	0.015	0.015	0.000	0.000	0.000	0.000
187	A	191	ASP	-1	-0.900	-0.954	22.935	-0.129	-0.129	0.000	0.000	0.000	0.000
188	A	192	ALA	0	-0.004	-0.020	25.438	0.002	0.002	0.000	0.000	0.000	0.000
189	A	193	SER	0	0.045	0.063	26.400	0.007	0.007	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.031	-0.006	29.666	0.004	0.004	0.000	0.000	0.000	0.000
191	A	195	GLN	0	0.000	-0.010	31.608	0.000	0.000	0.000	0.000	0.000	0.000
192	A	196	ALA	0	0.071	0.048	28.159	0.005	0.005	0.000	0.000	0.000	0.000
193	A	197	ILE	0	-0.006	-0.003	30.162	0.004	0.004	0.000	0.000	0.000	0.000
194	A	198	GLY	0	0.021	0.013	31.649	0.004	0.004	0.000	0.000	0.000	0.000
195	A	199	ALA	0	-0.009	0.000	31.825	0.004	0.004	0.000	0.000	0.000	0.000
196	A	200	GLN	0	0.045	0.009	26.127	0.005	0.005	0.000	0.000	0.000	0.000
197	A	201	LEU	0	0.007	0.020	31.676	0.004	0.004	0.000	0.000	0.000	0.000
198	A	202	THR	0	-0.035	-0.012	34.719	0.005	0.005	0.000	0.000	0.000	0.000
199	A	203	ALA	0	-0.005	0.008	32.252	0.004	0.004	0.000	0.000	0.000	0.000
200	A	204	ILE	0	0.022	0.009	30.447	0.004	0.004	0.000	0.000	0.000	0.000
201	A	205	THR	0	-0.006	-0.006	34.051	0.003	0.003	0.000	0.000	0.000	0.000
202	A	206	ASN	0	-0.054	-0.060	37.477	0.004	0.004	0.000	0.000	0.000	0.000
203	A	207	TRP	0	-0.005	0.021	31.966	0.002	0.002	0.000	0.000	0.000	0.000
204	A	208	GLY	0	0.087	0.054	36.236	0.003	0.003	0.000	0.000	0.000	0.000
205	A	209	LYS	1	0.878	0.937	38.886	0.020	0.020	0.000	0.000	0.000	0.000
206	A	210	LYS	1	0.860	0.937	39.783	0.016	0.016	0.000	0.000	0.000	0.000
207	A	211	THR	0	0.034	0.020	41.043	0.000	0.000	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.025	0.037	39.277	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	213	SER	0	-0.028	-0.028	36.973	0.001	0.001	0.000	0.000	0.000	0.000
210	A	214	PHE	0	0.011	0.005	32.727	0.001	0.001	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.874	-0.936	38.014	0.006	0.006	0.000	0.000	0.000	0.000
212	A	216	ILE	0	-0.008	0.008	33.550	0.002	0.002	0.000	0.000	0.000	0.000
213	A	217	THR	0	0.015	0.013	34.905	0.003	0.003	0.000	0.000	0.000	0.000
214	A	218	SER	0	-0.043	-0.009	35.955	0.003	0.003	0.000	0.000	0.000	0.000
215	A	219	ILE	0	-0.019	0.005	29.750	0.002	0.002	0.000	0.000	0.000	0.000
216	A	220	GLN	0	0.042	0.006	31.921	0.000	0.000	0.000	0.000	0.000	0.000
217	A	221	HIS	0	-0.023	-0.001	25.650	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.052	0.045	25.436	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	223	VAL	0	-0.036	-0.023	25.711	0.000	0.000	0.000	0.000	0.000	0.000
220	A	224	PHE	0	-0.037	-0.010	22.703	0.000	0.000	0.000	0.000	0.000	0.000
221	A	225	VAL	0	0.000	-0.007	25.488	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	226	VAL	0	0.017	0.009	24.510	0.000	0.000	0.000	0.000	0.000	0.000
223	A	227	GLN	0	-0.038	-0.027	27.519	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	228	GLY	0	0.024	0.006	30.049	0.002	0.002	0.000	0.000	0.000	0.000
225	A	229	SER	0	-0.024	-0.010	31.814	0.001	0.001	0.000	0.000	0.000	0.000
226	A	230	ASN	0	-0.004	-0.002	35.084	0.003	0.003	0.000	0.000	0.000	0.000
227	A	231	ASP	-1	-0.693	-0.814	31.855	-0.032	-0.032	0.000	0.000	0.000	0.000
228	A	232	GLU	-1	-0.784	-0.882	34.599	-0.027	-0.027	0.000	0.000	0.000	0.000
229	A	233	MET	0	-0.030	0.006	31.463	0.001	0.001	0.000	0.000	0.000	0.000
230	A	234	MET	0	-0.045	-0.014	30.429	0.002	0.002	0.000	0.000	0.000	0.000
231	A	235	ASP	-1	-0.689	-0.785	35.018	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	236	THR	0	0.039	-0.002	34.936	0.001	0.001	0.000	0.000	0.000	0.000
233	A	237	TYR	0	-0.033	0.001	35.959	0.003	0.003	0.000	0.000	0.000	0.000
234	A	238	ASN	0	0.047	0.017	36.183	0.004	0.004	0.000	0.000	0.000	0.000
235	A	239	SER	0	0.028	0.001	32.245	0.001	0.001	0.000	0.000	0.000	0.000
236	A	240	TYR	0	-0.029	-0.012	33.979	0.003	0.003	0.000	0.000	0.000	0.000
237	A	241	GLU	-1	-0.737	-0.837	36.627	0.005	0.005	0.000	0.000	0.000	0.000
238	A	242	LEU	0	0.002	0.004	30.910	0.002	0.002	0.000	0.000	0.000	0.000
239	A	243	PHE	0	-0.031	-0.004	33.161	0.002	0.002	0.000	0.000	0.000	0.000
240	A	244	LYS	1	0.860	0.933	34.625	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	245	GLN	0	-0.006	0.033	37.080	0.002	0.002	0.000	0.000	0.000	0.000
242	A	246	LEU	0	-0.004	0.013	30.734	0.001	0.001	0.000	0.000	0.000	0.000
243	A	247	PRO	0	0.020	0.034	33.690	0.000	0.000	0.000	0.000	0.000	0.000
244	A	248	ASP	-1	-0.786	-0.845	29.981	0.051	0.051	0.000	0.000	0.000	0.000
245	A	249	ALA	0	0.030	0.023	29.845	0.003	0.003	0.000	0.000	0.000	0.000
246	A	250	ILE	0	0.002	0.003	27.061	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	251	LEU	0	-0.023	-0.007	29.248	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	252	SER	0	-0.044	-0.023	27.300	0.004	0.004	0.000	0.000	0.000	0.000
249	A	253	LEU	0	-0.008	-0.003	29.968	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	254	TYR	0	-0.051	-0.041	25.153	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	255	PRO	0	0.040	0.012	31.100	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	256	ASP	-1	-0.727	-0.819	32.917	-0.028	-0.028	0.000	0.000	0.000	0.000
253	A	257	ALA	0	0.003	0.019	30.628	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	258	ALA	0	0.011	0.005	31.425	0.003	0.003	0.000	0.000	0.000	0.000
255	A	259	HIS	1	0.778	0.851	28.853	0.041	0.041	0.000	0.000	0.000	0.000
256	A	260	GLY	0	0.008	0.011	26.875	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	261	SER	0	0.024	0.027	26.649	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	262	PHE	0	0.009	-0.010	20.165	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	263	TYR	0	0.015	0.001	20.873	0.001	0.001	0.000	0.000	0.000	0.000
260	A	264	GLN	0	-0.025	0.010	23.811	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	265	TYR	0	-0.043	-0.048	24.995	0.000	0.000	0.000	0.000	0.000	0.000
262	A	266	PRO	0	0.059	0.042	19.487	0.008	0.008	0.000	0.000	0.000	0.000
263	A	267	GLU	-1	-0.827	-0.940	18.959	-0.026	-0.026	0.000	0.000	0.000	0.000
264	A	268	LEU	0	-0.015	0.002	20.582	0.016	0.016	0.000	0.000	0.000	0.000
265	A	269	PHE	0	0.043	0.012	18.564	0.009	0.009	0.000	0.000	0.000	0.000
266	A	270	VAL	0	0.005	0.011	15.707	0.010	0.010	0.000	0.000	0.000	0.000
267	A	271	SER	0	-0.038	-0.013	18.505	0.020	0.020	0.000	0.000	0.000	0.000
268	A	272	GLN	0	0.032	0.022	20.446	0.010	0.010	0.000	0.000	0.000	0.000
269	A	273	THR	0	0.048	0.008	17.971	0.007	0.007	0.000	0.000	0.000	0.000
270	A	274	GLU	-1	-0.836	-0.913	14.965	0.160	0.160	0.000	0.000	0.000	0.000
271	A	275	TYR	0	-0.019	0.000	17.958	0.016	0.016	0.000	0.000	0.000	0.000
272	A	276	PHE	0	-0.009	-0.007	21.124	0.008	0.008	0.000	0.000	0.000	0.000
273	A	277	LEU	0	0.005	-0.009	16.130	0.001	0.001	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.770	-0.831	16.243	0.242	0.242	0.000	0.000	0.000	0.000
275	A	279	SER	0	-0.049	-0.030	19.012	0.010	0.010	0.000	0.000	0.000	0.000
276	A	280	TYR	-1	-0.816	-0.841	22.733	0.082	0.082	0.000	0.000	0.000	0.000
277	A	301	CL-	-1	-0.834	-0.842	28.532	-0.057	-0.057	0.000	0.000	0.000	0.000
278	A	302	CL-	-1	-0.845	-0.819	31.098	-0.049	-0.049	0.000	0.000	0.000	0.000
279	A	303	CL-	-1	-0.845	-0.902	38.778	0.012	0.012	0.000	0.000	0.000	0.000
280	A	304	CL-	-1	-0.877	-0.905	29.076	0.038	0.038	0.000	0.000	0.000	0.000
281	A	305	CL-	-1	-0.893	-0.879	23.984	-0.030	-0.030	0.000	0.000	0.000	0.000
282	A	306	CL-	-1	-0.841	-0.899	42.612	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	401	HOH	0	0.006	0.004	21.234	0.002	0.002	0.000	0.000	0.000	0.000
284	A	402	HOH	0	-0.018	-0.018	31.271	0.001	0.001	0.000	0.000	0.000	0.000
285	A	403	HOH	0	-0.017	-0.013	28.016	0.000	0.000	0.000	0.000	0.000	0.000
286	A	404	HOH	0	0.000	0.003	38.098	0.001	0.001	0.000	0.000	0.000	0.000
287	A	406	HOH	0	0.060	0.046	27.972	0.002	0.002	0.000	0.000	0.000	0.000
288	A	408	HOH	0	-0.053	-0.038	38.079	0.001	0.001	0.000	0.000	0.000	0.000
289	A	409	HOH	0	-0.017	-0.020	34.215	0.001	0.001	0.000	0.000	0.000	0.000
290	A	410	HOH	0	-0.015	-0.015	18.000	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	412	HOH	0	0.001	0.011	33.297	0.000	0.000	0.000	0.000	0.000	0.000
292	A	414	HOH	0	-0.014	-0.007	34.047	0.001	0.001	0.000	0.000	0.000	0.000
293	A	416	HOH	0	-0.060	-0.049	45.842	0.000	0.000	0.000	0.000	0.000	0.000
294	A	420	HOH	0	-0.009	-0.003	34.524	0.000	0.000	0.000	0.000	0.000	0.000
295	A	421	HOH	0	0.021	0.012	42.145	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	423	HOH	0	0.000	-0.004	23.931	0.000	0.000	0.000	0.000	0.000	0.000
297	A	424	HOH	0	-0.031	-0.024	23.976	0.003	0.003	0.000	0.000	0.000	0.000
298	A	425	HOH	0	-0.009	-0.016	33.397	0.001	0.001	0.000	0.000	0.000	0.000
299	A	426	HOH	0	-0.005	-0.004	29.120	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	427	HOH	0	-0.036	-0.039	7.331	-0.096	-0.096	0.000	0.000	0.000	0.000
301	A	428	HOH	0	0.029	0.016	34.872	0.000	0.000	0.000	0.000	0.000	0.000
302	A	429	HOH	0	0.029	-0.001	36.724	0.000	0.000	0.000	0.000	0.000	0.000
303	A	430	HOH	0	0.029	0.017	37.242	0.000	0.000	0.000	0.000	0.000	0.000
304	A	431	HOH	0	-0.010	-0.028	28.185	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	432	HOH	0	0.012	0.004	21.915	0.004	0.004	0.000	0.000	0.000	0.000
306	A	434	HOH	0	-0.028	-0.033	26.517	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	435	HOH	0	-0.031	-0.019	38.106	0.001	0.001	0.000	0.000	0.000	0.000
308	A	436	HOH	0	-0.023	-0.019	24.871	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	437	HOH	0	-0.011	-0.010	36.081	0.000	0.000	0.000	0.000	0.000	0.000
310	A	438	HOH	0	-0.039	-0.034	38.031	0.000	0.000	0.000	0.000	0.000	0.000
311	A	439	HOH	0	0.015	0.002	20.568	0.000	0.000	0.000	0.000	0.000	0.000
312	A	440	HOH	0	-0.009	-0.021	26.108	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	441	HOH	0	-0.003	-0.005	38.199	0.001	0.001	0.000	0.000	0.000	0.000
314	A	443	HOH	0	0.004	0.001	19.230	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	444	HOH	0	0.020	0.009	17.300	-0.011	-0.011	0.000	0.000	0.000	0.000
316	A	445	HOH	0	-0.028	-0.027	27.459	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	446	HOH	0	-0.047	-0.052	40.351	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	447	HOH	0	-0.038	-0.034	37.960	0.000	0.000	0.000	0.000	0.000	0.000
319	A	451	HOH	0	0.004	-0.008	8.339	-0.079	-0.079	0.000	0.000	0.000	0.000
320	A	452	HOH	0	0.007	-0.004	37.399	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	453	HOH	0	-0.002	-0.009	20.512	0.002	0.002	0.000	0.000	0.000	0.000
322	A	454	HOH	0	-0.015	-0.027	17.442	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	455	HOH	0	-0.021	-0.015	37.267	0.000	0.000	0.000	0.000	0.000	0.000
324	A	456	HOH	0	0.034	0.019	32.289	0.000	0.000	0.000	0.000	0.000	0.000
325	A	457	HOH	0	-0.011	-0.014	30.650	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	458	HOH	0	-0.009	-0.020	25.372	0.000	0.000	0.000	0.000	0.000	0.000
327	A	459	HOH	0	0.001	0.006	33.767	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	460	HOH	0	-0.035	-0.030	12.843	0.016	0.016	0.000	0.000	0.000	0.000
329	A	461	HOH	0	0.021	0.004	29.996	0.002	0.002	0.000	0.000	0.000	0.000
330	A	462	HOH	0	0.005	0.000	31.272	0.002	0.002	0.000	0.000	0.000	0.000
331	A	463	HOH	0	-0.007	-0.006	25.712	0.003	0.003	0.000	0.000	0.000	0.000
332	A	464	HOH	0	-0.026	-0.020	18.932	0.005	0.005	0.000	0.000	0.000	0.000
333	A	465	HOH	0	-0.035	-0.019	36.385	0.000	0.000	0.000	0.000	0.000	0.000
334	A	466	HOH	0	-0.013	-0.016	17.125	-0.016	-0.016	0.000	0.000	0.000	0.000
335	A	467	HOH	0	-0.003	-0.009	23.798	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	468	HOH	0	-0.014	-0.015	38.011	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	469	HOH	0	-0.059	-0.044	30.014	0.001	0.001	0.000	0.000	0.000	0.000
338	A	471	HOH	0	0.036	0.018	36.182	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	472	HOH	0	-0.041	-0.029	12.453	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	473	HOH	0	0.004	-0.006	36.805	0.001	0.001	0.000	0.000	0.000	0.000
341	A	474	HOH	0	-0.027	-0.023	34.806	0.001	0.001	0.000	0.000	0.000	0.000
342	A	475	HOH	0	0.022	0.013	26.105	0.002	0.002	0.000	0.000	0.000	0.000
343	A	476	HOH	0	0.004	-0.001	16.150	0.005	0.005	0.000	0.000	0.000	0.000
344	A	477	HOH	0	0.017	0.016	10.845	-0.013	-0.013	0.000	0.000	0.000	0.000
345	A	478	HOH	0	0.032	0.060	38.679	0.000	0.000	0.000	0.000	0.000	0.000
346	A	479	HOH	0	0.026	0.012	22.287	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	480	HOH	0	0.006	0.000	31.341	0.000	0.000	0.000	0.000	0.000	0.000
348	A	481	HOH	0	-0.034	-0.025	34.069	0.001	0.001	0.000	0.000	0.000	0.000
349	A	482	HOH	0	-0.026	-0.023	31.286	0.001	0.001	0.000	0.000	0.000	0.000
350	A	483	HOH	0	-0.036	-0.024	26.277	0.004	0.004	0.000	0.000	0.000	0.000
351	A	484	HOH	0	-0.031	-0.019	24.019	0.000	0.000	0.000	0.000	0.000	0.000
352	A	485	HOH	0	-0.023	-0.015	29.365	0.001	0.001	0.000	0.000	0.000	0.000
353	A	486	HOH	0	-0.038	-0.027	19.382	0.000	0.000	0.000	0.000	0.000	0.000
354	A	487	HOH	0	-0.008	-0.012	25.583	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	488	HOH	0	-0.015	-0.012	25.449	0.003	0.003	0.000	0.000	0.000	0.000
356	A	489	HOH	0	-0.001	0.011	43.368	0.000	0.000	0.000	0.000	0.000	0.000
357	A	490	HOH	0	0.000	0.000	35.011	0.001	0.001	0.000	0.000	0.000	0.000
358	A	492	HOH	0	0.004	-0.040	28.510	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	493	HOH	0	-0.013	-0.013	43.599	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	494	HOH	0	-0.031	-0.030	41.685	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	495	HOH	0	-0.062	-0.039	37.749	0.001	0.001	0.000	0.000	0.000	0.000
362	A	496	HOH	0	-0.039	-0.026	34.613	0.000	0.000	0.000	0.000	0.000	0.000
363	A	497	HOH	0	-0.039	-0.028	37.664	0.001	0.001	0.000	0.000	0.000	0.000
364	A	498	HOH	0	0.012	0.022	19.920	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	500	HOH	0	-0.003	-0.003	32.590	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	501	HOH	0	0.027	0.018	36.184	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	504	HOH	0	-0.052	-0.036	40.041	0.001	0.001	0.000	0.000	0.000	0.000
368	A	505	HOH	0	-0.050	-0.037	37.128	0.000	0.000	0.000	0.000	0.000	0.000
369	A	509	HOH	0	-0.048	-0.043	10.504	-0.019	-0.019	0.000	0.000	0.000	0.000
370	A	510	HOH	0	0.006	0.009	25.888	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	511	HOH	0	-0.002	-0.005	11.342	0.009	0.009	0.000	0.000	0.000	0.000
372	A	512	HOH	0	-0.032	-0.033	17.002	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	513	HOH	0	-0.003	-0.003	13.587	0.032	0.032	0.000	0.000	0.000	0.000
374	A	514	HOH	0	-0.027	-0.026	35.189	0.000	0.000	0.000	0.000	0.000	0.000
375	A	517	HOH	0	-0.031	-0.024	39.496	0.001	0.001	0.000	0.000	0.000	0.000
376	A	518	HOH	0	-0.051	-0.033	33.071	0.000	0.000	0.000	0.000	0.000	0.000
377	A	519	HOH	0	-0.035	-0.032	40.834	0.001	0.001	0.000	0.000	0.000	0.000
378	A	520	HOH	0	-0.080	-0.064	25.853	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	521	HOH	0	-0.047	-0.037	36.860	0.000	0.000	0.000	0.000	0.000	0.000
380	A	522	HOH	0	0.008	0.006	25.847	0.003	0.003	0.000	0.000	0.000	0.000
381	A	523	HOH	0	-0.060	-0.039	42.295	0.000	0.000	0.000	0.000	0.000	0.000
382	A	525	HOH	0	-0.002	0.008	18.792	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	526	HOH	0	-0.041	-0.049	33.131	0.000	0.000	0.000	0.000	0.000	0.000
384	A	527	HOH	0	0.021	0.015	31.267	0.001	0.001	0.000	0.000	0.000	0.000
385	A	528	HOH	0	0.018	0.015	26.663	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	529	HOH	0	-0.009	-0.007	35.423	0.001	0.001	0.000	0.000	0.000	0.000
387	A	530	HOH	0	-0.026	-0.025	23.438	0.005	0.005	0.000	0.000	0.000	0.000
388	A	531	HOH	0	-0.020	-0.015	39.940	0.000	0.000	0.000	0.000	0.000	0.000
389	A	532	HOH	0	-0.048	-0.047	14.044	0.012	0.012	0.000	0.000	0.000	0.000
390	A	534	HOH	0	0.005	0.006	37.743	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	536	HOH	0	-0.043	-0.025	25.747	0.002	0.002	0.000	0.000	0.000	0.000
392	A	537	HOH	0	0.026	0.023	28.253	0.001	0.001	0.000	0.000	0.000	0.000
393	A	538	HOH	0	-0.041	-0.028	27.175	0.002	0.002	0.000	0.000	0.000	0.000
394	A	539	HOH	0	-0.025	-0.018	39.045	0.000	0.000	0.000	0.000	0.000	0.000
395	A	540	HOH	0	-0.031	-0.018	21.862	0.001	0.001	0.000	0.000	0.000	0.000
396	A	541	HOH	0	0.056	0.030	34.339	0.000	0.000	0.000	0.000	0.000	0.000
397	A	542	HOH	0	-0.021	-0.032	32.819	0.001	0.001	0.000	0.000	0.000	0.000
398	A	543	HOH	0	-0.018	-0.023	43.018	0.000	0.000	0.000	0.000	0.000	0.000
399	A	544	HOH	0	-0.028	-0.023	14.764	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	545	HOH	0	-0.051	-0.034	13.473	0.008	0.008	0.000	0.000	0.000	0.000
401	A	546	HOH	0	-0.055	-0.039	42.543	0.000	0.000	0.000	0.000	0.000	0.000
402	A	547	HOH	0	0.004	-0.004	32.062	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	548	HOH	0	-0.085	-0.064	38.108	0.000	0.000	0.000	0.000	0.000	0.000
404	A	549	HOH	0	0.024	0.015	9.327	0.039	0.039	0.000	0.000	0.000	0.000
405	A	550	HOH	0	-0.023	-0.018	31.962	0.000	0.000	0.000	0.000	0.000	0.000
406	A	551	HOH	0	-0.051	-0.043	39.235	0.001	0.001	0.000	0.000	0.000	0.000
407	A	554	HOH	0	-0.038	-0.034	41.106	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	555	HOH	0	0.015	0.022	4.285	-0.080	-0.067	-0.001	-0.003	-0.009	0.000
409	A	557	HOH	0	0.007	0.012	21.447	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	561	HOH	0	-0.045	-0.031	41.707	0.001	0.001	0.000	0.000	0.000	0.000
411	A	562	HOH	0	-0.054	-0.038	17.904	0.013	0.013	0.000	0.000	0.000	0.000
412	A	563	HOH	0	0.023	0.009	37.652	0.000	0.000	0.000	0.000	0.000	0.000
413	A	566	HOH	0	-0.041	-0.027	39.910	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	569	HOH	0	0.063	0.065	35.723	0.001	0.001	0.000	0.000	0.000	0.000
415	A	571	HOH	0	-0.040	-0.033	41.715	0.001	0.001	0.000	0.000	0.000	0.000
416	A	573	HOH	0	-0.045	-0.046	16.260	-0.007	-0.007	0.000	0.000	0.000	0.000
417	A	574	HOH	0	0.025	0.021	25.600	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	575	HOH	0	-0.029	-0.029	34.851	0.000	0.000	0.000	0.000	0.000	0.000
419	A	578	HOH	0	-0.014	-0.013	39.590	0.000	0.000	0.000	0.000	0.000	0.000
420	A	579	HOH	0	-0.048	-0.028	23.250	0.000	0.000	0.000	0.000	0.000	0.000
421	A	581	HOH	0	-0.033	-0.029	43.439	0.000	0.000	0.000	0.000	0.000	0.000
422	A	582	HOH	0	0.020	0.023	45.514	0.000	0.000	0.000	0.000	0.000	0.000
423	A	583	HOH	0	0.001	0.003	12.985	0.011	0.011	0.000	0.000	0.000	0.000
424	A	584	HOH	0	0.013	0.016	28.530	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	585	HOH	0	-0.008	-0.017	5.834	0.084	0.084	0.000	0.000	0.000	0.000
426	A	588	HOH	0	-0.034	-0.018	20.930	0.007	0.007	0.000	0.000	0.000	0.000
427	A	589	HOH	0	-0.038	-0.023	30.068	0.002	0.002	0.000	0.000	0.000	0.000
428	A	590	HOH	0	-0.015	-0.025	14.245	0.003	0.003	0.000	0.000	0.000	0.000
429	A	591	HOH	0	-0.009	-0.015	36.614	0.000	0.000	0.000	0.000	0.000	0.000
430	A	592	HOH	0	-0.022	-0.027	39.836	0.001	0.001	0.000	0.000	0.000	0.000
431	A	594	HOH	0	-0.013	-0.026	44.574	0.000	0.000	0.000	0.000	0.000	0.000
432	A	596	HOH	0	-0.074	-0.078	14.099	-0.011	-0.011	0.000	0.000	0.000	0.000
433	A	597	HOH	0	-0.030	-0.025	18.375	0.004	0.004	0.000	0.000	0.000	0.000
434	A	599	HOH	0	-0.031	-0.022	13.722	0.007	0.007	0.000	0.000	0.000	0.000
435	A	601	HOH	0	0.028	0.055	15.941	0.008	0.008	0.000	0.000	0.000	0.000
436	A	603	HOH	0	-0.047	-0.026	13.464	-0.009	-0.009	0.000	0.000	0.000	0.000
437	A	604	HOH	0	-0.047	-0.039	32.293	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	606	HOH	0	-0.055	-0.039	42.423	0.000	0.000	0.000	0.000	0.000	0.000
439	A	608	HOH	0	-0.083	-0.070	25.441	0.002	0.002	0.000	0.000	0.000	0.000
440	A	610	HOH	0	0.029	0.026	39.392	0.001	0.001	0.000	0.000	0.000	0.000
441	A	611	HOH	0	-0.013	-0.007	5.363	-0.249	-0.249	0.000	0.000	0.000	0.000
442	A	612	HOH	0	-0.002	-0.002	15.133	-0.006	-0.006	0.000	0.000	0.000	0.000
443	A	614	HOH	0	0.032	0.023	21.146	0.004	0.004	0.000	0.000	0.000	0.000
444	A	615	HOH	0	-0.055	-0.031	29.778	0.001	0.001	0.000	0.000	0.000	0.000
445	A	618	HOH	0	-0.029	-0.023	42.923	0.000	0.000	0.000	0.000	0.000	0.000
446	A	620	HOH	0	-0.052	-0.033	27.926	0.002	0.002	0.000	0.000	0.000	0.000
447	A	647	HOH	0	-0.007	0.010	13.315	-0.023	-0.023	0.000	0.000	0.000	0.000
448	A	648	HOH	0	0.003	0.008	10.255	-0.029	-0.029	0.000	0.000	0.000	0.000
449	A	649	HOH	0	-0.016	-0.022	42.981	0.000	0.000	0.000	0.000	0.000	0.000
450	A	651	HOH	0	-0.003	-0.006	29.839	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	652	HOH	0	-0.262	-0.168	29.507	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	653	HOH	0	-0.027	-0.031	41.794	0.001	0.001	0.000	0.000	0.000	0.000
453	A	654	HOH	0	0.030	0.012	28.867	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	655	HOH	0	-0.023	-0.008	27.112	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	657	HOH	0	-0.002	-0.001	38.060	0.001	0.001	0.000	0.000	0.000	0.000
456	A	658	HOH	0	-0.005	-0.002	29.051	0.001	0.001	0.000	0.000	0.000	0.000
457	A	659	HOH	0	-0.009	-0.009	43.440	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	660	HOH	0	0.009	0.010	6.438	0.218	0.218	0.000	0.000	0.000	0.000
459	A	662	HOH	0	-0.009	-0.002	25.593	0.004	0.004	0.000	0.000	0.000	0.000
460	A	663	HOH	0	-0.024	-0.018	29.949	0.001	0.001	0.000	0.000	0.000	0.000
461	A	666	HOH	0	-0.030	-0.017	10.262	0.063	0.063	0.000	0.000	0.000	0.000
462	A	667	HOH	0	-0.049	-0.031	8.332	0.035	0.035	0.000	0.000	0.000	0.000
463	A	668	HOH	0	0.000	-0.002	12.322	-0.005	-0.005	0.000	0.000	0.000	0.000
464	A	669	HOH	0	-0.032	-0.020	28.028	0.000	0.000	0.000	0.000	0.000	0.000
465	A	671	HOH	0	-0.006	0.010	16.425	-0.010	-0.010	0.000	0.000	0.000	0.000
466	A	673	HOH	0	-0.037	-0.034	23.242	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	674	HOH	0	-0.043	-0.021	31.624	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	676	HOH	0	-0.033	-0.035	23.521	0.006	0.006	0.000	0.000	0.000	0.000
469	A	677	HOH	0	-0.119	-0.124	40.443	0.000	0.000	0.000	0.000	0.000	0.000
470	A	680	HOH	0	-0.059	-0.038	39.333	0.000	0.000	0.000	0.000	0.000	0.000
471	A	681	HOH	0	-0.030	-0.032	25.630	0.001	0.001	0.000	0.000	0.000	0.000
472	A	683	HOH	0	-0.065	-0.060	14.582	0.020	0.020	0.000	0.000	0.000	0.000
473	A	685	HOH	0	-0.047	-0.030	40.454	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	687	HOH	0	-0.038	-0.029	19.866	0.001	0.001	0.000	0.000	0.000	0.000
475	A	688	HOH	0	-0.015	-0.010	39.492	0.001	0.001	0.000	0.000	0.000	0.000
476	A	689	HOH	0	0.002	0.007	25.655	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	692	HOH	0	0.013	0.005	25.504	0.004	0.004	0.000	0.000	0.000	0.000
478	A	693	HOH	0	-0.011	-0.066	27.272	0.000	0.000	0.000	0.000	0.000	0.000
479	A	697	HOH	0	0.006	0.001	14.557	0.006	0.006	0.000	0.000	0.000	0.000
480	A	698	HOH	0	-0.035	-0.019	15.111	-0.003	-0.003	0.000	0.000	0.000	0.000
481	A	703	HOH	0	0.028	0.020	30.574	0.003	0.003	0.000	0.000	0.000	0.000
482	A	705	HOH	0	-0.068	-0.075	36.743	0.001	0.001	0.000	0.000	0.000	0.000
483	A	706	HOH	0	-0.002	-0.019	28.864	0.000	0.000	0.000	0.000	0.000	0.000
484	A	711	HOH	0	0.030	0.020	29.375	0.001	0.001	0.000	0.000	0.000	0.000
485	A	713	HOH	0	-0.002	-0.007	29.265	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	716	HOH	0	-0.035	-0.084	13.375	0.021	0.021	0.000	0.000	0.000	0.000
487	A	717	HOH	0	0.009	0.005	47.114	0.000	0.000	0.000	0.000	0.000	0.000
488	A	719	HOH	0	-0.025	-0.012	9.662	0.041	0.041	0.000	0.000	0.000	0.000
489	A	727	HOH	0	-0.028	-0.024	20.821	0.004	0.004	0.000	0.000	0.000	0.000
490	A	730	HOH	0	0.009	0.005	46.513	0.000	0.000	0.000	0.000	0.000	0.000
491	A	735	HOH	0	-0.034	-0.023	16.859	-0.005	-0.005	0.000	0.000	0.000	0.000
492	A	736	HOH	0	0.062	0.061	10.588	-0.031	-0.031	0.000	0.000	0.000	0.000
493	A	738	HOH	0	-0.019	-0.016	40.639	0.000	0.000	0.000	0.000	0.000	0.000
494	A	742	HOH	0	-0.051	-0.024	20.334	0.002	0.002	0.000	0.000	0.000	0.000
495	A	743	HOH	0	0.000	-0.022	40.096	0.001	0.001	0.000	0.000	0.000	0.000
496	A	746	HOH	0	-0.054	-0.083	32.087	0.002	0.002	0.000	0.000	0.000	0.000
497	A	755	HOH	0	-0.051	-0.031	40.846	0.001	0.001	0.000	0.000	0.000	0.000
498	A	757	HOH	0	-0.036	-0.038	35.280	0.000	0.000	0.000	0.000	0.000	0.000
499	A	759	HOH	0	-0.075	-0.079	14.200	0.004	0.004	0.000	0.000	0.000	0.000
500	A	763	HOH	0	-0.016	-0.023	43.111	0.001	0.001	0.000	0.000	0.000	0.000
501	A	766	HOH	0	-0.045	-0.030	35.172	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	768	HOH	0	-0.055	-0.054	22.915	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	769	HOH	0	-0.004	-0.009	21.869	0.003	0.003	0.000	0.000	0.000	0.000
504	A	770	HOH	0	-0.014	-0.010	14.841	0.004	0.004	0.000	0.000	0.000	0.000
505	A	774	HOH	0	-0.037	-0.034	33.341	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:5:ACE)