FMO DATABASE

FMODB ID: P9MM2

Calculation Name: 3PKV-A-Xray29

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PKV

Chain ID: A

ChEMBL ID:

UniProt ID: E3SET7

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	392
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3356289.346243
FMO2-HF: Nuclear repulsion	3258086.859847
FMO2-HF: Total energy	-98202.486396
FMO2-MP2: Total energy	-98487.789665

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.
-0.921	1.314	0.645	-1.143	-1.738	-0.008

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 : 0.007 / q_NPA : -0.005

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	SER	0	0.027	0.042	3.819	1.014	1.885	-0.014	-0.409	-0.449	0.000
4	A	4	ILE	0	0.019	-0.004	7.107	0.014	0.014	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.946	0.998	10.580	0.456	0.456	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.063	-0.063	12.957	0.077	0.077	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.019	0.029	15.341	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.030	0.007	17.113	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.003	-0.002	19.141	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.004	-0.026	22.602	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.042	-0.002	26.304	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.016	0.003	28.948	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.846	-0.900	31.538	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.055	0.021	29.450	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.845	-0.917	32.190	-0.052	-0.052	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.944	0.970	34.266	0.033	0.033	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.034	0.034	26.149	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.029	0.034	29.721	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.010	0.002	30.995	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.020	0.005	26.708	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.048	-0.022	23.991	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.017	0.002	27.767	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.066	-0.023	30.109	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	MET	0	0.018	0.024	25.265	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.025	-0.019	22.870	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.027	0.025	26.231	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.038	-0.004	27.929	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.028	-0.008	26.331	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	HIS	1	0.745	0.862	22.889	0.103	0.103	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.036	0.025	24.128	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.023	-0.002	26.532	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.800	-0.887	28.106	-0.069	-0.069	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.040	-0.030	27.348	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.005	-0.009	31.829	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.865	-0.924	31.519	-0.083	-0.083	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.022	0.011	27.516	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.010	0.010	26.461	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.016	0.000	22.800	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.026	0.012	20.950	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.038	-0.025	17.090	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.017	-0.026	16.701	0.025	0.025	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.071	0.043	15.450	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.045	-0.018	10.390	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.012	-0.003	12.061	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.019	0.003	14.388	0.041	0.041	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.020	0.011	17.300	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.004	0.005	19.779	0.013	0.013	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.008	0.005	22.799	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.879	0.923	25.329	0.108	0.108	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.035	0.012	27.823	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.031	-0.002	30.047	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.031	0.009	30.901	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.859	-0.915	33.465	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.061	-0.026	36.552	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.105	-0.044	31.690	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.913	0.933	31.880	0.028	0.028	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.001	0.003	26.695	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.016	0.000	25.259	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.009	-0.025	20.366	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.023	0.004	17.339	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.006	-0.012	17.257	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.032	0.033	15.212	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.018	-0.016	15.036	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.003	-0.002	9.963	0.099	0.099	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.020	-0.006	14.155	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.045	0.005	15.687	0.022	0.022	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.019	0.032	16.173	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.027	-0.019	17.667	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.067	0.029	20.110	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.012	0.024	20.968	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.040	0.004	22.486	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.732	-0.810	25.086	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.027	0.020	23.035	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.833	0.883	24.065	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.023	0.014	26.191	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	TRP	0	-0.029	-0.003	23.310	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.033	0.010	23.934	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.010	0.009	27.098	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.033	0.038	30.397	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.089	-0.029	27.950	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.077	0.035	31.223	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.914	-0.936	31.806	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.030	-0.005	27.666	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.028	0.009	26.713	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.013	-0.019	29.252	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.731	-0.842	27.767	0.026	0.026	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.080	-0.049	30.258	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.914	-0.951	32.946	0.021	0.021	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.958	-0.956	29.957	0.035	0.035	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.728	-0.838	29.720	0.017	0.017	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.042	0.027	25.422	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.001	0.018	23.258	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.031	-0.032	20.249	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.022	0.015	18.426	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.012	-0.002	18.644	0.019	0.019	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.052	-0.014	13.128	0.017	0.017	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.045	0.032	11.774	0.042	0.042	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.021	0.033	14.639	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.027	0.015	15.468	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.043	0.003	17.570	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.003	-0.009	18.882	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	CYS	0	-0.059	-0.012	21.078	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.030	-0.016	21.132	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.015	0.023	24.908	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.839	-0.894	26.089	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.696	-0.826	26.136	-0.057	-0.057	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.009	-0.019	28.654	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.026	-0.018	28.053	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.002	-0.002	29.153	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.049	-0.028	23.650	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.009	0.013	22.694	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.035	-0.007	21.664	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.721	-0.863	18.483	0.046	0.046	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.056	-0.015	18.828	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.036	0.013	14.248	0.016	0.016	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.048	-0.031	15.894	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.800	0.883	10.913	-0.157	-0.157	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.041	-0.007	14.744	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.006	-0.008	14.566	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.028	0.007	9.391	0.023	0.023	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.068	0.027	10.300	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.018	0.013	12.072	0.019	0.019	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.023	0.005	14.631	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.055	-0.034	16.749	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.932	-0.948	20.092	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.913	0.958	20.703	0.062	0.062	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.000	0.019	24.608	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.037	0.025	20.424	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.005	-0.022	23.497	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.085	0.039	22.937	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.924	-0.949	21.783	-0.096	-0.096	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.109	-0.066	19.597	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.021	0.027	17.923	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.023	0.001	12.832	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.044	0.013	10.362	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.017	0.017	12.387	0.064	0.064	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.004	0.001	10.606	-0.065	-0.065	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.778	-0.876	11.082	0.143	0.143	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.021	0.021	12.686	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.016	0.004	14.525	0.012	0.012	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.010	-0.008	14.035	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.001	-0.015	17.218	0.017	0.017	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.024	-0.001	19.727	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.020	0.007	21.969	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.835	-0.898	23.008	0.013	0.013	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.039	0.017	18.789	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.873	-0.925	18.954	0.049	0.049	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.031	0.015	19.438	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.007	0.000	17.132	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.027	0.010	14.880	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.020	-0.018	14.586	0.014	0.014	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.794	0.867	15.885	0.048	0.048	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.033	0.018	11.235	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.848	0.932	11.054	-0.244	-0.244	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.061	-0.038	12.184	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.030	0.002	11.613	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.996	-0.999	8.864	-0.292	-0.292	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.001	0.011	6.366	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.022	-0.011	4.862	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.044	0.019	7.641	-0.041	-0.041	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.920	0.959	11.267	-0.436	-0.436	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.055	0.011	14.224	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.964	-0.969	17.021	0.169	0.169	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.013	-0.013	16.208	0.017	0.017	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.037	0.009	14.949	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.865	-0.931	18.703	0.084	0.084	0.000	0.000	0.000	0.000
167	A	167	PRO	0	-0.007	-0.011	21.374	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.015	-0.014	23.008	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.027	-0.015	22.767	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.026	-0.010	17.851	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.006	0.007	15.650	0.030	0.030	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.015	0.016	12.496	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.013	-0.010	8.876	0.059	0.059	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.004	-0.001	6.134	-0.148	-0.148	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.880	-0.954	4.105	2.126	2.195	-0.001	-0.020	-0.048	0.000
176	A	176	GLN	0	-0.082	-0.036	2.626	-1.163	0.132	0.660	-0.714	-1.241	-0.008
177	A	177	ASP	-1	-0.706	-0.832	5.762	-0.397	-0.397	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.002	0.021	5.877	-0.200	-0.200	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.048	-0.024	6.855	0.231	0.231	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.011	0.001	9.337	-0.086	-0.086	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.001	-0.001	11.654	0.055	0.055	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.003	0.011	14.757	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.045	0.013	16.449	0.022	0.022	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.014	0.030	20.160	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.013	0.011	23.713	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.005	-0.009	26.106	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.944	0.984	25.082	-0.047	-0.047	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.806	0.895	27.088	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	189	TRP	0	-0.001	0.000	19.332	0.009	0.009	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.002	-0.007	23.492	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.021	-0.018	24.759	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.024	0.016	26.920	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.783	-0.866	28.745	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.842	0.942	28.246	0.025	0.025	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.001	-0.003	28.234	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.007	0.003	24.302	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.043	-0.018	25.749	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.036	-0.003	24.362	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.005	0.007	24.146	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.019	0.030	23.185	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.010	0.010	17.078	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	GLN	0	0.036	0.025	18.566	0.019	0.019	0.000	0.000	0.000	0.000
203	A	203	MET	0	0.014	0.013	11.114	0.008	0.008	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.875	-0.923	13.584	-0.385	-0.385	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.018	-0.007	7.336	0.026	0.026	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.784	-0.856	6.970	-2.114	-2.114	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.022	0.015	6.646	0.303	0.303	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.005	0.004	8.988	0.171	0.171	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.007	0.006	9.852	0.144	0.144	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.033	0.023	12.127	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.007	0.003	12.532	0.043	0.043	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.028	0.002	16.276	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.032	0.013	18.123	0.011	0.011	0.000	0.000	0.000	0.000
214	A	214	THR	0	0.023	-0.009	20.765	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.761	-0.872	24.445	-0.051	-0.051	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.022	0.004	27.120	0.007	0.007	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.060	0.016	23.712	0.008	0.008	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.765	-0.817	22.578	-0.047	-0.047	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.019	0.017	14.980	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.045	-0.028	19.512	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.002	-0.017	14.405	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.081	-0.044	17.392	0.019	0.019	0.000	0.000	0.000	0.000
223	A	223	NME	0	-0.012	0.002	16.446	0.011	0.011	0.000	0.000	0.000	0.000
224	A	230	HOH	0	0.006	-0.011	34.817	0.001	0.001	0.000	0.000	0.000	0.000
225	A	233	HOH	0	0.023	0.020	10.019	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	234	HOH	0	-0.034	-0.024	28.002	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	236	HOH	0	-0.054	-0.040	34.687	0.001	0.001	0.000	0.000	0.000	0.000
228	A	237	HOH	0	-0.012	-0.004	25.415	0.002	0.002	0.000	0.000	0.000	0.000
229	A	240	HOH	0	-0.039	-0.022	35.019	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	241	HOH	0	-0.049	-0.030	5.851	0.040	0.040	0.000	0.000	0.000	0.000
231	A	242	HOH	0	0.023	0.013	15.017	0.005	0.005	0.000	0.000	0.000	0.000
232	A	246	HOH	0	-0.040	-0.026	24.630	0.000	0.000	0.000	0.000	0.000	0.000
233	A	249	HOH	0	-0.014	-0.007	33.518	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	250	HOH	0	0.019	0.010	18.322	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	251	HOH	0	-0.008	-0.005	32.367	0.001	0.001	0.000	0.000	0.000	0.000
236	A	254	HOH	0	0.012	0.008	13.661	0.014	0.014	0.000	0.000	0.000	0.000
237	A	255	HOH	0	0.025	0.025	18.918	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	256	HOH	0	-0.017	-0.024	27.115	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	257	HOH	0	0.030	0.016	13.383	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	258	HOH	0	-0.018	-0.015	21.303	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	259	HOH	0	0.021	0.008	8.637	-0.053	-0.053	0.000	0.000	0.000	0.000
242	A	260	HOH	0	-0.049	-0.042	27.986	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	261	HOH	0	0.022	0.007	29.436	0.000	0.000	0.000	0.000	0.000	0.000
244	A	262	HOH	0	0.027	0.022	31.002	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	263	HOH	0	-0.020	-0.017	21.232	0.004	0.004	0.000	0.000	0.000	0.000
246	A	264	HOH	0	-0.010	-0.023	12.592	0.005	0.005	0.000	0.000	0.000	0.000
247	A	265	HOH	0	-0.002	-0.003	21.287	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	266	HOH	0	-0.040	-0.027	17.993	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	267	HOH	0	-0.052	-0.043	30.417	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	268	HOH	0	-0.032	-0.033	20.707	0.002	0.002	0.000	0.000	0.000	0.000
251	A	269	HOH	0	-0.015	-0.020	26.429	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	270	HOH	0	0.026	0.018	22.451	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	271	HOH	0	0.062	0.049	32.524	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	272	HOH	0	-0.029	-0.023	18.706	0.004	0.004	0.000	0.000	0.000	0.000
255	A	273	HOH	0	-0.022	-0.017	11.370	-0.022	-0.022	0.000	0.000	0.000	0.000
256	A	274	HOH	0	-0.049	-0.031	19.103	0.000	0.000	0.000	0.000	0.000	0.000
257	A	275	HOH	0	-0.054	-0.040	33.319	0.001	0.001	0.000	0.000	0.000	0.000
258	A	276	HOH	0	-0.031	-0.022	27.838	0.000	0.000	0.000	0.000	0.000	0.000
259	A	277	HOH	0	-0.022	-0.023	28.970	0.001	0.001	0.000	0.000	0.000	0.000
260	A	278	HOH	0	-0.007	-0.010	24.848	0.000	0.000	0.000	0.000	0.000	0.000
261	A	279	HOH	0	-0.026	-0.014	36.138	0.001	0.001	0.000	0.000	0.000	0.000
262	A	280	HOH	0	-0.039	-0.030	32.969	0.001	0.001	0.000	0.000	0.000	0.000
263	A	281	HOH	0	0.002	0.004	28.758	0.000	0.000	0.000	0.000	0.000	0.000
264	A	282	HOH	0	0.002	-0.001	23.316	0.001	0.001	0.000	0.000	0.000	0.000
265	A	283	HOH	0	-0.020	-0.019	21.914	0.004	0.004	0.000	0.000	0.000	0.000
266	A	285	HOH	0	0.023	0.024	19.010	0.007	0.007	0.000	0.000	0.000	0.000
267	A	286	HOH	0	-0.034	-0.021	25.098	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	287	HOH	0	0.012	-0.001	22.819	0.003	0.003	0.000	0.000	0.000	0.000
269	A	288	HOH	0	-0.011	-0.008	35.763	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	289	HOH	0	0.000	0.003	22.253	0.007	0.007	0.000	0.000	0.000	0.000
271	A	290	HOH	0	-0.018	-0.015	30.735	0.001	0.001	0.000	0.000	0.000	0.000
272	A	291	HOH	0	-0.016	-0.012	30.029	0.001	0.001	0.000	0.000	0.000	0.000
273	A	292	HOH	0	0.001	0.003	33.301	0.000	0.000	0.000	0.000	0.000	0.000
274	A	293	HOH	0	-0.008	-0.011	23.902	0.001	0.001	0.000	0.000	0.000	0.000
275	A	294	HOH	0	-0.048	-0.027	28.633	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	295	HOH	0	-0.063	-0.042	18.974	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	296	HOH	0	0.004	-0.016	21.355	0.001	0.001	0.000	0.000	0.000	0.000
278	A	297	HOH	0	-0.031	-0.022	24.271	0.003	0.003	0.000	0.000	0.000	0.000
279	A	298	HOH	0	0.004	0.011	23.837	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	299	HOH	0	-0.035	-0.023	33.984	0.001	0.001	0.000	0.000	0.000	0.000
281	A	301	HOH	0	-0.015	-0.018	30.948	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	302	HOH	0	-0.049	-0.042	28.772	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	303	HOH	0	-0.025	-0.013	9.451	-0.062	-0.062	0.000	0.000	0.000	0.000
284	A	304	HOH	0	-0.039	-0.025	32.767	0.000	0.000	0.000	0.000	0.000	0.000
285	A	305	HOH	0	-0.030	-0.024	27.774	0.000	0.000	0.000	0.000	0.000	0.000
286	A	306	HOH	0	-0.012	-0.015	8.883	-0.055	-0.055	0.000	0.000	0.000	0.000
287	A	307	HOH	0	0.005	-0.001	25.885	0.002	0.002	0.000	0.000	0.000	0.000
288	A	308	HOH	0	-0.053	-0.032	15.078	0.018	0.018	0.000	0.000	0.000	0.000
289	A	309	HOH	0	-0.032	-0.028	24.455	0.000	0.000	0.000	0.000	0.000	0.000
290	A	310	HOH	0	-0.016	-0.022	21.828	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	311	HOH	0	-0.042	-0.029	16.781	0.007	0.007	0.000	0.000	0.000	0.000
292	A	312	HOH	0	-0.068	-0.044	35.045	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	314	HOH	0	-0.054	-0.040	16.188	0.003	0.003	0.000	0.000	0.000	0.000
294	A	315	HOH	0	-0.012	-0.020	28.787	0.002	0.002	0.000	0.000	0.000	0.000
295	A	318	HOH	0	-0.042	-0.027	29.550	0.001	0.001	0.000	0.000	0.000	0.000
296	A	319	HOH	0	0.018	0.014	16.450	0.001	0.001	0.000	0.000	0.000	0.000
297	A	320	HOH	0	0.008	0.012	33.858	0.001	0.001	0.000	0.000	0.000	0.000
298	A	321	HOH	0	-0.036	-0.024	33.860	0.000	0.000	0.000	0.000	0.000	0.000
299	A	322	HOH	0	0.004	-0.001	26.184	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	323	HOH	0	-0.006	-0.003	24.474	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	324	HOH	0	-0.061	-0.043	32.088	0.001	0.001	0.000	0.000	0.000	0.000
302	A	325	HOH	0	0.040	0.027	20.195	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	326	HOH	0	0.000	0.000	30.935	0.001	0.001	0.000	0.000	0.000	0.000
304	A	327	HOH	0	0.035	0.018	15.678	0.003	0.003	0.000	0.000	0.000	0.000
305	A	329	HOH	0	-0.018	-0.006	35.935	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	330	HOH	0	-0.032	-0.027	35.255	0.000	0.000	0.000	0.000	0.000	0.000
307	A	331	HOH	0	0.007	0.011	24.046	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	332	HOH	0	-0.038	-0.025	24.412	0.001	0.001	0.000	0.000	0.000	0.000
309	A	333	HOH	0	-0.046	-0.028	27.821	0.002	0.002	0.000	0.000	0.000	0.000
310	A	334	HOH	0	-0.040	-0.026	13.759	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	336	HOH	0	-0.022	-0.014	11.342	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	337	HOH	0	-0.030	-0.022	31.795	0.000	0.000	0.000	0.000	0.000	0.000
313	A	339	HOH	0	-0.005	-0.012	33.508	0.001	0.001	0.000	0.000	0.000	0.000
314	A	340	HOH	0	0.032	0.022	25.454	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	341	HOH	0	0.037	0.033	27.996	0.001	0.001	0.000	0.000	0.000	0.000
316	A	342	HOH	0	-0.029	-0.027	10.053	0.020	0.020	0.000	0.000	0.000	0.000
317	A	343	HOH	0	-0.062	-0.049	32.707	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	344	HOH	0	-0.040	-0.030	17.183	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	347	HOH	0	-0.057	-0.039	24.412	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	349	HOH	0	-0.008	-0.010	10.716	-0.030	-0.030	0.000	0.000	0.000	0.000
321	A	350	HOH	0	0.005	0.004	25.285	0.003	0.003	0.000	0.000	0.000	0.000
322	A	351	HOH	0	-0.011	-0.011	34.273	0.000	0.000	0.000	0.000	0.000	0.000
323	A	352	HOH	0	-0.021	-0.015	27.697	0.001	0.001	0.000	0.000	0.000	0.000
324	A	355	HOH	0	-0.023	-0.026	34.418	0.000	0.000	0.000	0.000	0.000	0.000
325	A	356	HOH	0	0.052	0.033	29.582	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	357	HOH	0	-0.020	-0.028	31.437	0.000	0.000	0.000	0.000	0.000	0.000
327	A	358	HOH	0	-0.005	-0.007	29.107	0.001	0.001	0.000	0.000	0.000	0.000
328	A	360	HOH	0	-0.008	-0.022	22.042	0.000	0.000	0.000	0.000	0.000	0.000
329	A	362	HOH	0	-0.017	-0.020	33.081	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	363	HOH	0	0.025	0.017	32.584	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	365	HOH	0	0.060	0.046	32.140	0.001	0.001	0.000	0.000	0.000	0.000
332	A	366	HOH	0	-0.005	-0.004	31.623	0.000	0.000	0.000	0.000	0.000	0.000
333	A	367	HOH	0	-0.032	-0.026	33.117	0.000	0.000	0.000	0.000	0.000	0.000
334	A	369	HOH	0	0.011	0.008	23.394	0.005	0.005	0.000	0.000	0.000	0.000
335	A	371	HOH	0	0.013	0.014	30.325	0.001	0.001	0.000	0.000	0.000	0.000
336	A	374	HOH	0	-0.010	-0.004	9.047	0.001	0.001	0.000	0.000	0.000	0.000
337	A	376	HOH	0	0.020	0.012	37.742	0.001	0.001	0.000	0.000	0.000	0.000
338	A	378	HOH	0	0.041	0.018	27.551	0.002	0.002	0.000	0.000	0.000	0.000
339	A	380	HOH	0	-0.018	-0.020	28.379	0.001	0.001	0.000	0.000	0.000	0.000
340	A	381	HOH	0	0.024	0.015	11.688	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	382	HOH	0	-0.044	-0.033	25.940	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	383	HOH	0	-0.045	-0.050	26.213	0.002	0.002	0.000	0.000	0.000	0.000
343	A	385	HOH	0	-0.046	-0.031	31.505	0.001	0.001	0.000	0.000	0.000	0.000
344	A	388	HOH	0	-0.053	-0.037	35.716	0.001	0.001	0.000	0.000	0.000	0.000
345	A	389	HOH	0	-0.040	-0.024	20.328	0.002	0.002	0.000	0.000	0.000	0.000
346	A	390	HOH	0	-0.003	-0.008	27.365	0.000	0.000	0.000	0.000	0.000	0.000
347	A	391	HOH	0	0.011	0.003	29.313	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	392	HOH	0	-0.050	-0.033	35.754	0.000	0.000	0.000	0.000	0.000	0.000
349	A	393	HOH	0	0.017	0.015	26.821	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	395	HOH	0	-0.046	-0.034	18.656	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	396	HOH	0	0.040	0.020	19.123	0.004	0.004	0.000	0.000	0.000	0.000
352	A	399	HOH	0	-0.016	-0.011	27.698	0.001	0.001	0.000	0.000	0.000	0.000
353	A	402	HOH	0	-0.001	0.000	35.586	0.001	0.001	0.000	0.000	0.000	0.000
354	A	404	HOH	0	-0.051	-0.033	31.470	0.002	0.002	0.000	0.000	0.000	0.000
355	A	405	HOH	0	0.001	0.007	19.951	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	407	HOH	0	-0.051	-0.047	25.311	0.003	0.003	0.000	0.000	0.000	0.000
357	A	411	HOH	0	-0.014	-0.013	24.157	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	413	HOH	0	0.008	-0.004	26.516	0.002	0.002	0.000	0.000	0.000	0.000
359	A	414	HOH	0	-0.029	-0.016	33.386	0.000	0.000	0.000	0.000	0.000	0.000
360	A	418	HOH	0	-0.022	-0.017	17.854	0.006	0.006	0.000	0.000	0.000	0.000
361	A	419	HOH	0	0.014	0.006	33.853	0.000	0.000	0.000	0.000	0.000	0.000
362	A	421	HOH	0	-0.037	-0.021	28.473	0.000	0.000	0.000	0.000	0.000	0.000
363	A	422	HOH	0	-0.006	-0.001	24.792	0.000	0.000	0.000	0.000	0.000	0.000
364	A	423	HOH	0	-0.059	-0.040	32.545	0.001	0.001	0.000	0.000	0.000	0.000
365	A	424	HOH	0	-0.006	-0.014	30.837	0.001	0.001	0.000	0.000	0.000	0.000
366	A	426	HOH	0	-0.037	-0.020	27.741	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	427	HOH	0	-0.076	-0.049	12.593	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	428	HOH	0	-0.024	-0.032	31.524	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	430	HOH	0	0.009	0.003	35.311	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	432	HOH	0	-0.045	-0.032	26.200	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	433	HOH	0	-0.003	0.001	29.926	0.001	0.001	0.000	0.000	0.000	0.000
372	A	437	HOH	0	-0.062	-0.058	4.818	-0.120	-0.120	0.000	0.000	0.000	0.000
373	A	441	HOH	0	0.000	0.009	21.125	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	444	HOH	0	0.017	0.010	36.683	0.001	0.001	0.000	0.000	0.000	0.000
375	A	445	HOH	0	-0.038	-0.020	30.007	0.002	0.002	0.000	0.000	0.000	0.000
376	A	447	HOH	0	-0.058	-0.040	32.776	0.000	0.000	0.000	0.000	0.000	0.000
377	A	450	HOH	0	-0.043	-0.027	9.159	-0.018	-0.018	0.000	0.000	0.000	0.000
378	A	453	HOH	0	0.027	0.017	26.138	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	457	HOH	0	0.039	0.017	22.627	0.002	0.002	0.000	0.000	0.000	0.000
380	A	458	HOH	0	-0.046	-0.025	34.001	0.000	0.000	0.000	0.000	0.000	0.000
381	A	459	HOH	0	-0.045	-0.027	36.421	0.002	0.002	0.000	0.000	0.000	0.000
382	A	463	HOH	0	-0.031	-0.018	35.948	0.001	0.001	0.000	0.000	0.000	0.000
383	A	466	HOH	0	-0.011	-0.008	9.657	0.028	0.028	0.000	0.000	0.000	0.000
384	A	468	HOH	0	-0.048	-0.024	15.309	0.024	0.024	0.000	0.000	0.000	0.000
385	A	469	HOH	0	0.017	0.015	25.486	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	470	HOH	0	-0.016	-0.020	19.677	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	475	HOH	0	0.011	0.010	25.282	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	477	HOH	0	-0.041	-0.019	37.791	0.000	0.000	0.000	0.000	0.000	0.000
389	A	478	HOH	0	-0.011	-0.009	27.134	0.003	0.003	0.000	0.000	0.000	0.000
390	A	479	HOH	0	0.013	0.021	19.559	0.001	0.001	0.000	0.000	0.000	0.000
391	A	481	HOH	0	-0.003	-0.012	33.637	0.000	0.000	0.000	0.000	0.000	0.000
392	A	482	HOH	0	-0.062	-0.039	23.479	0.005	0.005	0.000	0.000	0.000	0.000

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