FMO DATABASE

FMODB ID: P4Q3N

Calculation Name: 3P02-A-Xray42

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

ligand 3-letter code: EDO

PDB ID: 3P02

Chain ID: A

ChEMBL ID:

UniProt ID: A7LR42

Base Structure: X-ray

Registration Date: 2019-02-15

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	628
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-6223706.331986
FMO2-HF: Nuclear repulsion	6073008.771464
FMO2-HF: Total energy	-150697.560522
FMO2-MP2: Total energy	-151134.303135

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:24:ACE)

Summations of interaction energy for fragment #1(A:24: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.
1.321	2.074	-0.011	-0.312	-0.43	0

Interaction energy analysis for fragmet #1(A:24:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / 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].
3	A	26	THR	0	0.036	0.022	3.846	0.967	1.720	-0.011	-0.312	-0.430
4	A	27	ASP	-1	-0.819	-0.919	6.964	-0.416	-0.416	0.000	0.000	0.000
5	A	28	GLU	-1	-0.894	-0.962	10.671	-0.287	-0.287	0.000	0.000	0.000
6	A	29	GLN	0	-0.018	0.002	5.429	0.142	0.142	0.000	0.000	0.000
7	A	30	PHE	0	0.034	0.020	7.008	0.035	0.035	0.000	0.000	0.000
8	A	31	LYS	1	0.893	0.957	11.806	0.357	0.357	0.000	0.000	0.000
9	A	32	GLN	0	-0.028	-0.004	11.744	0.124	0.124	0.000	0.000	0.000
10	A	33	LEU	0	-0.041	0.016	12.115	0.014	0.014	0.000	0.000	0.000
11	A	34	ILE	0	0.045	0.017	16.300	0.033	0.033	0.000	0.000	0.000
12	A	35	SER	0	-0.066	-0.017	19.159	-0.016	-0.016	0.000	0.000	0.000
13	A	36	PHE	0	0.064	0.030	21.244	0.015	0.015	0.000	0.000	0.000
14	A	37	LYS	1	0.903	0.976	24.342	0.132	0.132	0.000	0.000	0.000
15	A	38	THR	0	-0.011	-0.011	26.829	0.006	0.006	0.000	0.000	0.000
16	A	39	GLN	0	-0.040	-0.029	28.155	-0.003	-0.003	0.000	0.000	0.000
17	A	40	PRO	0	-0.041	-0.012	27.830	0.007	0.007	0.000	0.000	0.000
18	A	41	GLY	0	0.023	0.010	31.047	0.002	0.002	0.000	0.000	0.000
19	A	42	GLY	0	0.035	0.009	31.899	-0.004	-0.004	0.000	0.000	0.000
20	A	43	TRP	0	0.002	0.001	32.609	-0.002	-0.002	0.000	0.000	0.000
21	A	44	GLY	0	0.018	0.018	29.491	-0.003	-0.003	0.000	0.000	0.000
22	A	45	VAL	0	-0.003	0.034	29.494	-0.009	-0.009	0.000	0.000	0.000
23	A	46	THR	0	-0.016	-0.025	30.758	0.003	0.003	0.000	0.000	0.000
24	A	47	ASP	-1	-0.819	-0.892	33.417	-0.063	-0.063	0.000	0.000	0.000
25	A	48	VAL	0	-0.036	-0.014	36.025	-0.001	-0.001	0.000	0.000	0.000
26	A	49	HIS	1	0.804	0.876	38.654	0.058	0.058	0.000	0.000	0.000
27	A	50	VAL	0	0.004	-0.015	41.853	0.000	0.000	0.000	0.000	0.000
28	A	51	ARG	1	0.850	0.914	44.466	0.039	0.039	0.000	0.000	0.000
29	A	52	TYR	0	0.002	-0.009	48.246	-0.001	-0.001	0.000	0.000	0.000
30	A	53	ALA	0	0.042	0.023	50.442	0.002	0.002	0.000	0.000	0.000
31	A	54	ASN	0	0.001	-0.010	53.232	0.001	0.001	0.000	0.000	0.000
32	A	55	SER	0	-0.035	-0.008	50.281	0.000	0.000	0.000	0.000	0.000
33	A	56	ALA	0	0.001	-0.004	47.286	0.000	0.000	0.000	0.000	0.000
34	A	57	LYS	1	0.871	0.951	45.302	0.042	0.042	0.000	0.000	0.000
35	A	58	TYR	0	0.033	0.017	39.761	0.000	0.000	0.000	0.000	0.000
36	A	59	THR	0	0.021	0.018	38.659	-0.003	-0.003	0.000	0.000	0.000
37	A	60	TYR	0	0.008	0.004	32.785	-0.001	-0.001	0.000	0.000	0.000
38	A	61	ASN	0	0.024	0.013	34.895	-0.006	-0.006	0.000	0.000	0.000
39	A	62	LEU	0	0.037	0.022	28.521	0.002	0.002	0.000	0.000	0.000
40	A	63	PRO	0	-0.013	-0.008	29.122	-0.005	-0.005	0.000	0.000	0.000
41	A	64	VAL	0	-0.006	0.003	24.396	-0.009	-0.009	0.000	0.000	0.000
42	A	65	LEU	0	-0.046	-0.033	23.074	0.013	0.013	0.000	0.000	0.000
43	A	66	VAL	0	0.045	0.023	20.283	-0.023	-0.023	0.000	0.000	0.000
44	A	67	SER	0	-0.107	-0.072	17.978	0.017	0.017	0.000	0.000	0.000
45	A	68	GLY	0	0.039	-0.010	17.970	0.002	0.002	0.000	0.000	0.000
46	A	69	SER	0	0.023	0.024	16.067	0.019	0.019	0.000	0.000	0.000
47	A	70	THR	0	-0.049	-0.021	12.932	0.030	0.030	0.000	0.000	0.000
48	A	71	ASP	-1	-0.815	-0.895	15.860	-0.278	-0.278	0.000	0.000	0.000
49	A	72	ASN	0	-0.121	-0.064	19.016	0.023	0.023	0.000	0.000	0.000
50	A	73	THR	0	-0.014	-0.012	20.129	0.021	0.021	0.000	0.000	0.000
51	A	74	ASP	-1	-0.906	-0.947	20.508	-0.146	-0.146	0.000	0.000	0.000
52	A	75	ASP	-1	-0.843	-0.904	23.147	-0.119	-0.119	0.000	0.000	0.000
53	A	76	ARG	1	0.727	0.832	17.297	0.260	0.260	0.000	0.000	0.000
54	A	77	LEU	0	0.046	0.035	22.813	0.013	0.013	0.000	0.000	0.000
55	A	78	VAL	0	-0.021	-0.016	22.574	-0.022	-0.022	0.000	0.000	0.000
56	A	79	SER	0	0.077	0.054	22.546	0.017	0.017	0.000	0.000	0.000
57	A	80	PHE	0	0.003	-0.023	23.952	-0.016	-0.016	0.000	0.000	0.000
58	A	81	SER	0	0.001	0.013	24.511	0.012	0.012	0.000	0.000	0.000
59	A	82	LEU	0	0.003	0.003	26.880	-0.005	-0.005	0.000	0.000	0.000
60	A	83	ARG	1	0.746	0.854	20.194	0.183	0.183	0.000	0.000	0.000
61	A	84	ASP	-1	-0.747	-0.857	26.344	-0.103	-0.103	0.000	0.000	0.000
62	A	85	ASP	-1	-0.780	-0.831	22.609	-0.155	-0.155	0.000	0.000	0.000
63	A	86	THR	0	-0.004	-0.011	25.250	-0.001	-0.001	0.000	0.000	0.000
64	A	87	LEU	0	0.001	-0.004	26.398	0.003	0.003	0.000	0.000	0.000
65	A	88	ASP	-1	-0.807	-0.865	28.765	-0.074	-0.074	0.000	0.000	0.000
66	A	89	ILE	0	-0.006	0.015	23.019	0.005	0.005	0.000	0.000	0.000
67	A	90	LEU	0	-0.054	-0.024	27.210	0.005	0.005	0.000	0.000	0.000
68	A	91	ASN	0	0.014	-0.004	28.704	0.006	0.006	0.000	0.000	0.000
69	A	92	PHE	0	0.008	0.022	29.367	0.005	0.005	0.000	0.000	0.000
70	A	93	GLU	-1	-0.752	-0.852	24.614	-0.104	-0.104	0.000	0.000	0.000
71	A	94	LYS	1	0.851	0.952	29.312	0.082	0.082	0.000	0.000	0.000
72	A	95	PHE	0	0.035	0.013	32.186	0.004	0.004	0.000	0.000	0.000
73	A	96	GLY	0	0.028	0.042	33.467	0.005	0.005	0.000	0.000	0.000
74	A	97	ASN	0	-0.018	-0.015	34.656	-0.003	-0.003	0.000	0.000	0.000
75	A	98	ARG	1	0.919	0.955	37.256	0.040	0.040	0.000	0.000	0.000
76	A	99	PRO	0	0.083	0.049	38.309	-0.002	-0.002	0.000	0.000	0.000
77	A	100	GLU	-1	-0.703	-0.804	39.337	-0.039	-0.039	0.000	0.000	0.000
78	A	101	LEU	0	-0.050	-0.011	38.689	0.000	0.000	0.000	0.000	0.000
79	A	102	TYR	0	-0.078	-0.033	35.103	-0.003	-0.003	0.000	0.000	0.000
80	A	103	PHE	0	0.034	0.007	33.778	0.002	0.002	0.000	0.000	0.000
81	A	104	ARG	1	0.880	0.929	35.691	0.048	0.048	0.000	0.000	0.000
82	A	105	GLU	-1	-0.692	-0.807	33.083	-0.085	-0.085	0.000	0.000	0.000
83	A	106	LEU	0	-0.018	0.008	35.669	0.005	0.005	0.000	0.000	0.000
84	A	107	PRO	0	0.004	0.004	36.994	-0.003	-0.003	0.000	0.000	0.000
85	A	108	GLN	0	0.132	0.061	36.838	-0.002	-0.002	0.000	0.000	0.000
86	A	109	LYS	1	0.915	0.976	38.553	0.046	0.046	0.000	0.000	0.000
87	A	110	TYR	0	-0.044	-0.037	40.633	0.002	0.002	0.000	0.000	0.000
88	A	111	TYR	0	-0.021	-0.022	34.526	-0.002	-0.002	0.000	0.000	0.000
89	A	112	SER	0	0.029	0.026	37.158	-0.001	-0.001	0.000	0.000	0.000
90	A	113	PHE	0	0.034	0.014	29.827	0.000	0.000	0.000	0.000	0.000
91	A	114	PRO	0	0.001	0.027	32.281	0.000	0.000	0.000	0.000	0.000
92	A	115	LYS	1	0.902	0.937	29.399	0.092	0.092	0.000	0.000	0.000
93	A	116	GLU	-1	-0.922	-0.956	26.911	-0.136	-0.136	0.000	0.000	0.000
94	A	117	LEU	0	-0.046	-0.025	27.661	0.011	0.011	0.000	0.000	0.000
95	A	118	THR	0	0.019	0.035	26.993	-0.012	-0.012	0.000	0.000	0.000
96	A	119	ILE	0	-0.047	-0.018	23.989	0.009	0.009	0.000	0.000	0.000
97	A	120	PRO	0	0.032	0.013	26.052	-0.009	-0.009	0.000	0.000	0.000
98	A	121	ALA	0	0.073	0.041	25.197	-0.006	-0.006	0.000	0.000	0.000
99	A	122	GLY	0	-0.050	-0.017	25.388	0.011	0.011	0.000	0.000	0.000
100	A	123	GLN	0	-0.092	-0.037	27.075	0.011	0.011	0.000	0.000	0.000
101	A	124	SER	0	0.011	0.010	24.304	-0.007	-0.007	0.000	0.000	0.000
102	A	125	HIS	0	0.016	0.031	25.364	-0.010	-0.010	0.000	0.000	0.000
103	A	126	ALA	0	0.079	0.036	27.378	0.003	0.003	0.000	0.000	0.000
104	A	127	LEU	0	0.010	0.011	29.204	-0.001	-0.001	0.000	0.000	0.000
105	A	128	LEU	0	0.025	0.032	28.739	0.001	0.001	0.000	0.000	0.000
106	A	129	PRO	0	0.015	0.018	31.428	0.002	0.002	0.000	0.000	0.000
107	A	130	ILE	0	0.000	-0.009	31.894	-0.001	-0.001	0.000	0.000	0.000
108	A	131	GLU	-1	-0.853	-0.883	35.979	-0.059	-0.059	0.000	0.000	0.000
109	A	132	PHE	0	0.004	0.003	35.843	-0.001	-0.001	0.000	0.000	0.000
110	A	133	SER	0	-0.007	-0.026	41.005	0.004	0.004	0.000	0.000	0.000
111	A	134	LEU	0	-0.003	-0.017	41.381	0.000	0.000	0.000	0.000	0.000
112	A	135	ASP	-1	-0.737	-0.840	45.381	-0.041	-0.041	0.000	0.000	0.000
113	A	136	GLY	0	0.050	0.039	48.360	-0.001	-0.001	0.000	0.000	0.000
114	A	137	LEU	0	-0.045	-0.002	42.664	0.000	0.000	0.000	0.000	0.000
115	A	138	ASP	-1	-0.752	-0.861	46.394	-0.038	-0.038	0.000	0.000	0.000
116	A	139	ASP	-1	-0.746	-0.826	45.785	-0.046	-0.046	0.000	0.000	0.000
117	A	140	SER	0	-0.015	-0.017	46.804	0.000	0.000	0.000	0.000	0.000
118	A	141	GLN	0	-0.032	-0.009	42.704	-0.001	-0.001	0.000	0.000	0.000
119	A	142	LYS	1	0.815	0.921	38.447	0.052	0.052	0.000	0.000	0.000
120	A	143	TRP	0	-0.020	-0.027	38.558	-0.003	-0.003	0.000	0.000	0.000
121	A	144	ALA	0	0.009	-0.017	33.428	-0.001	-0.001	0.000	0.000	0.000
122	A	145	LEU	0	0.011	0.013	32.194	0.001	0.001	0.000	0.000	0.000
123	A	146	PRO	0	-0.027	0.009	28.007	-0.003	-0.003	0.000	0.000	0.000
124	A	147	LEU	0	0.035	0.013	27.431	-0.001	-0.001	0.000	0.000	0.000
125	A	148	LYS	1	0.826	0.896	17.314	0.286	0.286	0.000	0.000	0.000
126	A	149	VAL	0	0.010	0.027	21.030	0.009	0.009	0.000	0.000	0.000
127	A	150	CYS	0	-0.072	-0.043	18.576	-0.043	-0.043	0.000	0.000	0.000
128	A	151	GLU	-1	-0.720	-0.805	17.592	-0.289	-0.289	0.000	0.000	0.000
129	A	152	ASP	-1	-0.944	-1.014	17.746	-0.242	-0.242	0.000	0.000	0.000
130	A	153	ALA	0	0.102	0.103	17.819	-0.006	-0.006	0.000	0.000	0.000
131	A	154	ASN	0	0.043	0.053	12.240	-0.129	-0.129	0.000	0.000	0.000
132	A	155	GLY	0	0.063	0.012	11.968	0.008	0.008	0.000	0.000	0.000
133	A	156	THR	0	-0.042	-0.037	8.536	0.007	0.007	0.000	0.000	0.000
134	A	157	TYR	0	0.024	-0.001	11.019	0.001	0.001	0.000	0.000	0.000
135	A	158	ALA	0	-0.025	0.001	13.263	0.068	0.068	0.000	0.000	0.000
136	A	159	VAL	0	-0.012	0.007	8.466	0.064	0.064	0.000	0.000	0.000
137	A	160	ASN	0	-0.016	0.000	10.853	0.069	0.069	0.000	0.000	0.000
138	A	161	PRO	0	0.079	0.032	13.709	0.014	0.014	0.000	0.000	0.000
139	A	162	ARG	1	0.858	0.895	16.783	0.164	0.164	0.000	0.000	0.000
140	A	163	LYS	1	0.937	0.977	13.483	0.299	0.299	0.000	0.000	0.000
141	A	164	TYR	0	-0.047	-0.024	11.991	-0.011	-0.011	0.000	0.000	0.000
142	A	165	TYR	0	0.005	0.015	17.424	0.008	0.008	0.000	0.000	0.000
143	A	166	ARG	1	0.848	0.904	13.915	0.426	0.426	0.000	0.000	0.000
144	A	167	THR	0	0.002	0.011	20.279	0.003	0.003	0.000	0.000	0.000
145	A	168	ALA	0	0.005	0.026	23.490	0.004	0.004	0.000	0.000	0.000
146	A	169	VAL	0	-0.011	-0.007	27.035	0.001	0.001	0.000	0.000	0.000
147	A	170	LEU	0	-0.011	-0.003	29.965	0.004	0.004	0.000	0.000	0.000
148	A	171	ARG	1	0.888	0.944	33.370	0.057	0.057	0.000	0.000	0.000
149	A	172	PRO	0	-0.010	0.010	36.632	0.001	0.001	0.000	0.000	0.000
150	A	173	ILE	0	-0.011	-0.014	39.860	0.002	0.002	0.000	0.000	0.000
151	A	174	LEU	0	0.011	0.007	42.702	0.000	0.000	0.000	0.000	0.000
152	A	175	PHE	0	-0.018	-0.012	45.935	0.001	0.001	0.000	0.000	0.000
153	A	176	ASN	0	0.029	0.006	48.877	0.000	0.000	0.000	0.000	0.000
154	A	177	GLU	-1	-0.764	-0.854	52.431	-0.028	-0.028	0.000	0.000	0.000
155	A	178	PHE	0	0.010	0.004	55.354	0.001	0.001	0.000	0.000	0.000
156	A	179	SER	0	0.010	0.021	50.180	0.001	0.001	0.000	0.000	0.000
157	A	180	GLY	0	0.017	0.014	49.609	0.000	0.000	0.000	0.000	0.000
158	A	181	ARG	1	0.752	0.855	46.689	0.038	0.038	0.000	0.000	0.000
159	A	182	PHE	0	0.032	0.049	51.127	0.001	0.001	0.000	0.000	0.000
160	A	183	SER	0	0.019	0.000	54.604	0.000	0.000	0.000	0.000	0.000
161	A	184	GLY	0	0.028	0.009	56.528	0.000	0.000	0.000	0.000	0.000
162	A	185	SER	0	-0.001	-0.012	57.974	0.000	0.000	0.000	0.000	0.000
163	A	186	SER	0	-0.011	0.023	60.058	0.001	0.001	0.000	0.000	0.000
164	A	187	LEU	0	-0.012	0.017	59.861	0.001	0.001	0.000	0.000	0.000
165	A	188	LEU	0	-0.023	-0.014	61.634	0.000	0.000	0.000	0.000	0.000
166	A	189	GLY	0	0.083	0.052	62.556	0.000	0.000	0.000	0.000	0.000
167	A	190	THR	0	-0.045	-0.009	63.522	0.000	0.000	0.000	0.000	0.000
168	A	191	MET	0	0.030	0.000	65.313	-0.001	-0.001	0.000	0.000	0.000
169	A	192	ALA	0	0.020	0.013	68.205	0.000	0.000	0.000	0.000	0.000
170	A	193	GLY	0	0.012	0.005	70.280	0.000	0.000	0.000	0.000	0.000
171	A	194	GLU	-1	-0.883	-0.920	71.910	-0.012	-0.012	0.000	0.000	0.000
172	A	195	SER	0	0.004	0.001	71.036	0.000	0.000	0.000	0.000	0.000
173	A	196	ASP	-1	-0.878	-0.923	69.650	-0.013	-0.013	0.000	0.000	0.000
174	A	197	ILE	0	0.012	-0.005	63.776	0.000	0.000	0.000	0.000	0.000
175	A	198	LYS	1	0.861	0.951	63.465	0.015	0.015	0.000	0.000	0.000
176	A	199	PHE	0	0.017	0.022	58.782	0.000	0.000	0.000	0.000	0.000
177	A	200	SER	0	0.026	0.017	58.906	0.000	0.000	0.000	0.000	0.000
178	A	201	SER	0	0.006	0.009	54.098	0.000	0.000	0.000	0.000	0.000
179	A	202	THR	0	-0.014	0.001	52.834	0.000	0.000	0.000	0.000	0.000
180	A	203	GLU	-1	-0.855	-0.912	48.778	-0.034	-0.034	0.000	0.000	0.000
181	A	204	ILE	0	-0.034	0.001	52.923	0.000	0.000	0.000	0.000	0.000
182	A	205	LYS	1	0.914	0.972	45.074	0.042	0.042	0.000	0.000	0.000
183	A	206	LEU	0	-0.024	-0.004	51.370	0.001	0.001	0.000	0.000	0.000
184	A	207	ASN	0	0.033	0.015	48.882	-0.003	-0.003	0.000	0.000	0.000
185	A	208	VAL	0	0.017	0.005	49.310	0.002	0.002	0.000	0.000	0.000
186	A	209	VAL	0	-0.029	0.011	50.563	-0.001	-0.001	0.000	0.000	0.000
187	A	210	THR	0	0.028	-0.006	52.613	-0.001	-0.001	0.000	0.000	0.000
188	A	211	ASP	-1	-0.772	-0.860	54.085	-0.032	-0.032	0.000	0.000	0.000
189	A	212	SER	0	-0.006	0.008	55.362	0.001	0.001	0.000	0.000	0.000
190	A	213	ILE	0	-0.019	-0.001	56.949	0.001	0.001	0.000	0.000	0.000
191	A	214	VAL	0	0.003	-0.003	54.221	-0.002	-0.002	0.000	0.000	0.000
192	A	215	PHE	0	0.019	-0.003	49.749	0.001	0.001	0.000	0.000	0.000
193	A	216	PHE	0	-0.021	0.006	53.604	-0.001	-0.001	0.000	0.000	0.000
194	A	217	TYR	0	-0.055	-0.040	48.376	0.000	0.000	0.000	0.000	0.000
195	A	218	ALA	0	0.062	0.024	54.808	0.000	0.000	0.000	0.000	0.000
196	A	219	GLY	0	0.080	0.014	56.296	-0.001	-0.001	0.000	0.000	0.000
197	A	220	GLN	0	-0.030	0.038	54.321	0.000	0.000	0.000	0.000	0.000
198	A	221	ARG	1	0.783	0.901	51.941	0.023	0.023	0.000	0.000	0.000
199	A	222	THR	0	0.001	-0.024	47.516	0.000	0.000	0.000	0.000	0.000
200	A	223	GLU	-1	-0.767	-0.884	43.040	-0.045	-0.045	0.000	0.000	0.000
201	A	224	ASP	-1	-0.788	-0.863	42.967	-0.042	-0.042	0.000	0.000	0.000
202	A	225	TYR	0	-0.037	-0.011	44.989	0.001	0.001	0.000	0.000	0.000
203	A	226	GLU	-1	-0.766	-0.885	46.002	-0.032	-0.032	0.000	0.000	0.000
204	A	227	ASP	-1	-0.774	-0.841	47.333	-0.027	-0.027	0.000	0.000	0.000
205	A	228	ARG	1	0.865	0.929	44.074	0.040	0.040	0.000	0.000	0.000
206	A	229	ILE	0	0.006	-0.006	48.246	0.001	0.001	0.000	0.000	0.000
207	A	230	ASN	0	-0.023	-0.006	52.043	0.000	0.000	0.000	0.000	0.000
208	A	231	TYR	0	0.015	-0.001	54.342	0.002	0.002	0.000	0.000	0.000
209	A	232	LYS	1	0.789	0.914	51.971	0.033	0.033	0.000	0.000	0.000
210	A	233	VAL	0	0.011	0.020	55.851	0.001	0.001	0.000	0.000	0.000
211	A	234	PHE	0	-0.021	-0.013	55.419	-0.001	-0.001	0.000	0.000	0.000
212	A	235	LEU	0	0.001	-0.004	58.725	0.001	0.001	0.000	0.000	0.000
213	A	236	GLN	0	0.030	0.026	59.411	-0.001	-0.001	0.000	0.000	0.000
214	A	237	PHE	0	0.037	0.017	58.398	0.001	0.001	0.000	0.000	0.000
215	A	238	THR	0	-0.025	-0.018	62.617	0.000	0.000	0.000	0.000	0.000
216	A	239	GLY	0	0.092	0.056	65.489	0.000	0.000	0.000	0.000	0.000
217	A	240	ASP	-1	-0.838	-0.913	66.892	-0.020	-0.020	0.000	0.000	0.000
218	A	241	LYS	1	0.915	0.970	70.427	0.018	0.018	0.000	0.000	0.000
219	A	242	VAL	0	-0.021	-0.005	71.822	0.000	0.000	0.000	0.000	0.000
220	A	243	ASP	-1	-0.791	-0.858	74.273	-0.015	-0.015	0.000	0.000	0.000
221	A	244	SER	0	0.041	0.011	76.177	0.000	0.000	0.000	0.000	0.000
222	A	245	LYS	1	0.923	0.958	77.195	0.014	0.014	0.000	0.000	0.000
223	A	246	LYS	1	0.824	0.905	75.089	0.015	0.015	0.000	0.000	0.000
224	A	247	ASP	-1	-0.801	-0.850	70.221	-0.019	-0.019	0.000	0.000	0.000
225	A	248	LEU	0	0.003	0.022	69.823	-0.001	-0.001	0.000	0.000	0.000
226	A	249	TYR	0	0.001	0.018	67.131	0.001	0.001	0.000	0.000	0.000
227	A	250	LYS	1	0.946	0.970	68.501	0.018	0.018	0.000	0.000	0.000
228	A	251	MET	0	-0.010	0.028	61.809	-0.001	-0.001	0.000	0.000	0.000
229	A	252	LYS	1	0.918	0.979	64.812	0.023	0.023	0.000	0.000	0.000
230	A	253	ILE	0	0.032	0.015	62.745	-0.001	-0.001	0.000	0.000	0.000
231	A	254	TRP	0	-0.072	-0.032	60.196	0.001	0.001	0.000	0.000	0.000
232	A	255	ALA	0	0.035	0.035	60.614	-0.001	-0.001	0.000	0.000	0.000
233	A	256	GLU	-1	-0.767	-0.850	56.930	-0.028	-0.028	0.000	0.000	0.000
234	A	257	ASN	0	-0.026	-0.012	58.020	0.001	0.001	0.000	0.000	0.000
235	A	258	GLU	-1	-0.872	-0.950	60.016	-0.020	-0.020	0.000	0.000	0.000
236	A	259	LYS	1	0.915	0.958	58.931	0.022	0.022	0.000	0.000	0.000
237	A	260	LEU	0	-0.019	0.006	59.366	0.000	0.000	0.000	0.000	0.000
238	A	261	LYS	1	0.901	0.966	62.365	0.017	0.017	0.000	0.000	0.000
239	A	262	PHE	0	0.011	0.004	63.121	0.000	0.000	0.000	0.000	0.000
240	A	263	ASN	0	0.000	0.007	65.639	0.000	0.000	0.000	0.000	0.000
241	A	264	SER	0	-0.012	-0.018	67.498	0.000	0.000	0.000	0.000	0.000
242	A	265	TYR	0	-0.015	-0.016	69.302	0.001	0.001	0.000	0.000	0.000
243	A	266	SER	0	0.013	0.006	70.372	0.001	0.001	0.000	0.000	0.000
244	A	267	THR	0	-0.078	-0.007	69.305	0.000	0.000	0.000	0.000	0.000
245	A	268	PRO	0	0.066	0.040	65.097	0.000	0.000	0.000	0.000	0.000
246	A	269	THR	0	-0.011	0.013	67.827	0.000	0.000	0.000	0.000	0.000
247	A	270	TYR	0	0.002	-0.009	63.325	-0.001	-0.001	0.000	0.000	0.000
248	A	271	LYS	1	0.863	0.928	65.404	0.019	0.019	0.000	0.000	0.000
249	A	272	VAL	0	0.031	0.015	61.356	-0.001	-0.001	0.000	0.000	0.000
250	A	273	SER	0	-0.046	-0.015	63.029	0.001	0.001	0.000	0.000	0.000
251	A	274	SER	0	0.046	0.001	60.693	-0.001	-0.001	0.000	0.000	0.000
252	A	275	GLU	-1	-0.892	-0.897	61.517	-0.020	-0.020	0.000	0.000	0.000
253	A	276	MET	0	-0.026	-0.002	57.527	-0.001	-0.001	0.000	0.000	0.000
254	A	277	ASP	-1	-0.757	-0.851	58.182	-0.023	-0.023	0.000	0.000	0.000
255	A	278	ALA	0	0.014	0.001	60.287	0.000	0.000	0.000	0.000	0.000
256	A	279	THR	0	-0.061	-0.025	59.512	0.000	0.000	0.000	0.000	0.000
257	A	280	LYS	1	0.919	0.970	52.589	0.028	0.028	0.000	0.000	0.000
258	A	281	THR	0	0.007	0.009	57.301	-0.001	-0.001	0.000	0.000	0.000
259	A	282	TYR	0	0.045	0.037	51.952	0.000	0.000	0.000	0.000	0.000
260	A	283	LEU	0	-0.022	-0.005	52.618	-0.001	-0.001	0.000	0.000	0.000
261	A	284	LYS	1	0.930	0.969	55.344	0.031	0.031	0.000	0.000	0.000
262	A	285	HIS	1	0.806	0.882	56.024	0.025	0.025	0.000	0.000	0.000
263	A	286	THR	0	0.010	-0.002	56.830	0.000	0.000	0.000	0.000	0.000
264	A	287	TYR	0	-0.078	-0.039	57.982	-0.001	-0.001	0.000	0.000	0.000
265	A	288	ILE	0	-0.009	0.002	57.552	0.000	0.000	0.000	0.000	0.000
266	A	289	VAL	0	-0.021	-0.011	60.748	0.000	0.000	0.000	0.000	0.000
267	A	290	ILE	0	0.008	0.002	59.765	0.000	0.000	0.000	0.000	0.000
268	A	291	SER	0	-0.032	-0.031	64.009	0.000	0.000	0.000	0.000	0.000
269	A	292	ASP	-1	-0.779	-0.842	67.179	-0.018	-0.018	0.000	0.000	0.000
270	A	293	ILE	0	0.008	0.015	62.456	0.000	0.000	0.000	0.000	0.000
271	A	294	ASP	-1	-0.771	-0.880	66.762	-0.016	-0.016	0.000	0.000	0.000
272	A	295	PHE	0	-0.003	0.006	61.308	0.000	0.000	0.000	0.000	0.000
273	A	296	ASP	-1	-0.728	-0.822	66.420	-0.016	-0.016	0.000	0.000	0.000
274	A	297	PHE	0	-0.035	-0.039	60.099	-0.001	-0.001	0.000	0.000	0.000
275	A	298	VAL	0	0.038	0.023	63.175	0.001	0.001	0.000	0.000	0.000
276	A	299	ASP	-1	-0.713	-0.818	58.353	-0.022	-0.022	0.000	0.000	0.000
277	A	300	TYR	0	-0.015	-0.029	57.406	0.001	0.001	0.000	0.000	0.000
278	A	301	THR	0	-0.024	-0.014	54.815	0.000	0.000	0.000	0.000	0.000
279	A	302	SER	0	0.010	-0.015	55.363	-0.001	-0.001	0.000	0.000	0.000
280	A	303	VAL	0	-0.003	0.007	56.259	0.000	0.000	0.000	0.000	0.000
281	A	304	PRO	0	0.038	0.015	56.434	0.000	0.000	0.000	0.000	0.000
282	A	305	ASN	0	-0.060	-0.028	58.762	0.000	0.000	0.000	0.000	0.000
283	A	306	TYR	0	0.011	0.009	61.350	0.001	0.001	0.000	0.000	0.000
284	A	307	GLU	-1	-0.848	-0.924	61.899	-0.018	-0.018	0.000	0.000	0.000
285	A	308	ILE	0	-0.026	0.002	62.372	0.001	0.001	0.000	0.000	0.000
286	A	309	GLU	-1	-0.768	-0.830	64.265	-0.015	-0.015	0.000	0.000	0.000
287	A	310	TYR	0	-0.036	-0.009	60.867	0.000	0.000	0.000	0.000	0.000
288	A	311	ASN	0	0.040	0.021	65.692	0.000	0.000	0.000	0.000	0.000
289	A	312	MET	0	-0.085	-0.010	59.229	-0.001	-0.001	0.000	0.000	0.000
290	A	313	LYS	1	0.891	0.948	64.705	0.016	0.016	0.000	0.000	0.000
291	A	314	GLY	0	-0.005	-0.005	65.989	0.000	0.000	0.000	0.000	0.000
292	A	315	GLY	0	0.004	-0.003	64.386	0.000	0.000	0.000	0.000	0.000
293	A	316	LEU	0	-0.057	-0.002	58.299	0.000	0.000	0.000	0.000	0.000
294	A	317	SER	0	-0.005	-0.002	59.314	0.000	0.000	0.000	0.000	0.000
295	A	318	VAL	0	0.022	0.036	54.183	-0.001	-0.001	0.000	0.000	0.000
296	A	319	SER	0	0.035	0.010	56.141	0.001	0.001	0.000	0.000	0.000
297	A	320	ARG	1	0.800	0.889	52.318	0.032	0.032	0.000	0.000	0.000
298	A	321	ASP	-1	-0.775	-0.857	52.122	-0.027	-0.027	0.000	0.000	0.000
299	A	322	LEU	0	-0.005	-0.001	51.139	-0.002	-0.002	0.000	0.000	0.000
300	A	323	ASP	-1	-0.760	-0.851	49.201	-0.035	-0.035	0.000	0.000	0.000
301	A	324	THR	0	-0.013	-0.031	50.702	-0.001	-0.001	0.000	0.000	0.000
302	A	325	ARG	1	0.814	0.888	49.828	0.034	0.034	0.000	0.000	0.000
303	A	326	LYS	1	0.829	0.931	44.275	0.043	0.043	0.000	0.000	0.000
304	A	327	PRO	0	0.071	0.050	45.042	0.002	0.002	0.000	0.000	0.000
305	A	328	ASP	-1	-0.770	-0.888	46.827	-0.039	-0.039	0.000	0.000	0.000
306	A	329	GLU	-1	-0.751	-0.846	42.860	-0.047	-0.047	0.000	0.000	0.000
307	A	330	ASP	-1	-0.840	-0.876	41.589	-0.058	-0.058	0.000	0.000	0.000
308	A	331	GLN	0	-0.047	0.000	43.446	0.002	0.002	0.000	0.000	0.000
309	A	332	GLY	0	0.056	0.041	43.694	-0.003	-0.003	0.000	0.000	0.000
310	A	333	SER	0	0.037	0.006	44.072	0.001	0.001	0.000	0.000	0.000
311	A	334	ASP	-1	-0.867	-0.928	45.778	-0.033	-0.033	0.000	0.000	0.000
312	A	335	SER	0	-0.019	-0.007	47.361	0.002	0.002	0.000	0.000	0.000
313	A	336	LYS	1	0.814	0.905	49.082	0.031	0.031	0.000	0.000	0.000
314	A	337	TRP	0	-0.004	0.008	47.847	0.001	0.001	0.000	0.000	0.000
315	A	338	TRP	-1	-0.761	-0.833	43.249	-0.045	-0.045	0.000	0.000	0.000
316	A	1	EDO	0	-0.018	0.001	74.213	0.000	0.000	0.000	0.000	0.000
317	A	2	EDO	0	-0.005	-0.007	51.816	0.001	0.001	0.000	0.000	0.000
318	A	3	EDO	0	-0.036	-0.034	56.147	0.000	0.000	0.000	0.000	0.000
319	A	4	EDO	0	-0.018	-0.029	16.991	0.005	0.005	0.000	0.000	0.000
320	A	5	EDO	0	0.014	0.013	62.378	0.000	0.000	0.000	0.000	0.000
321	A	6	EDO	0	-0.095	-0.063	44.991	0.000	0.000	0.000	0.000	0.000
322	A	9	HOH	0	-0.010	-0.005	47.996	0.001	0.001	0.000	0.000	0.000
323	A	10	HOH	0	-0.035	-0.026	66.543	0.000	0.000	0.000	0.000	0.000
324	A	11	HOH	0	-0.046	-0.031	60.554	0.000	0.000	0.000	0.000	0.000
325	A	12	HOH	0	0.000	-0.005	60.380	0.000	0.000	0.000	0.000	0.000
326	A	13	HOH	0	0.001	-0.003	57.527	0.000	0.000	0.000	0.000	0.000
327	A	14	HOH	0	0.002	0.005	49.371	0.000	0.000	0.000	0.000	0.000
328	A	15	HOH	0	-0.004	0.008	61.444	0.000	0.000	0.000	0.000	0.000
329	A	16	HOH	0	-0.018	-0.028	56.661	0.000	0.000	0.000	0.000	0.000
330	A	17	HOH	0	-0.029	-0.023	76.503	0.000	0.000	0.000	0.000	0.000
331	A	18	HOH	0	0.004	-0.018	47.632	-0.001	-0.001	0.000	0.000	0.000
332	A	19	HOH	0	-0.037	-0.026	66.304	0.000	0.000	0.000	0.000	0.000
333	A	20	HOH	0	-0.020	-0.021	79.106	0.000	0.000	0.000	0.000	0.000
334	A	340	HOH	0	0.025	0.019	48.813	0.000	0.000	0.000	0.000	0.000
335	A	341	HOH	0	0.032	0.025	52.815	0.000	0.000	0.000	0.000	0.000
336	A	342	HOH	0	-0.018	-0.018	56.860	0.000	0.000	0.000	0.000	0.000
337	A	343	HOH	0	0.002	-0.008	56.859	0.000	0.000	0.000	0.000	0.000
338	A	344	HOH	0	-0.024	-0.023	59.427	0.000	0.000	0.000	0.000	0.000
339	A	346	HOH	0	0.010	0.002	63.353	0.000	0.000	0.000	0.000	0.000
340	A	348	HOH	0	-0.037	-0.035	69.074	0.000	0.000	0.000	0.000	0.000
341	A	349	HOH	0	-0.022	-0.058	54.903	0.000	0.000	0.000	0.000	0.000
342	A	350	HOH	0	0.023	0.017	57.369	-0.001	-0.001	0.000	0.000	0.000
343	A	351	HOH	0	-0.024	-0.003	55.446	0.000	0.000	0.000	0.000	0.000
344	A	352	HOH	0	-0.063	-0.066	43.898	0.000	0.000	0.000	0.000	0.000
345	A	353	HOH	0	-0.027	-0.041	22.074	0.004	0.004	0.000	0.000	0.000
346	A	355	HOH	0	0.015	0.000	49.241	0.000	0.000	0.000	0.000	0.000
347	A	357	HOH	0	-0.029	-0.020	41.001	0.001	0.001	0.000	0.000	0.000
348	A	358	HOH	0	-0.055	-0.038	28.182	0.001	0.001	0.000	0.000	0.000
349	A	360	HOH	0	-0.033	-0.025	36.971	0.001	0.001	0.000	0.000	0.000
350	A	364	HOH	0	-0.042	-0.032	45.342	0.001	0.001	0.000	0.000	0.000
351	A	366	HOH	0	0.016	0.008	39.194	0.002	0.002	0.000	0.000	0.000
352	A	370	HOH	0	-0.054	-0.049	20.946	0.000	0.000	0.000	0.000	0.000
353	A	372	HOH	0	0.027	0.012	49.716	0.000	0.000	0.000	0.000	0.000
354	A	374	HOH	0	-0.075	-0.048	43.476	0.000	0.000	0.000	0.000	0.000
355	A	376	HOH	0	0.026	0.019	50.086	0.001	0.001	0.000	0.000	0.000
356	A	377	HOH	0	0.026	0.015	53.117	0.000	0.000	0.000	0.000	0.000
357	A	380	HOH	0	-0.026	-0.011	48.611	0.001	0.001	0.000	0.000	0.000
358	A	382	HOH	0	-0.033	-0.025	49.969	0.000	0.000	0.000	0.000	0.000
359	A	384	HOH	0	0.009	-0.001	39.735	0.001	0.001	0.000	0.000	0.000
360	A	385	HOH	0	0.023	0.020	39.167	-0.001	-0.001	0.000	0.000	0.000
361	A	387	HOH	0	-0.022	-0.014	23.252	-0.001	-0.001	0.000	0.000	0.000
362	A	389	HOH	0	0.007	0.005	25.992	-0.003	-0.003	0.000	0.000	0.000
363	A	390	HOH	0	0.003	-0.005	32.996	0.000	0.000	0.000	0.000	0.000
364	A	391	HOH	0	-0.023	-0.016	46.475	-0.001	-0.001	0.000	0.000	0.000
365	A	392	HOH	0	-0.045	-0.032	36.536	0.001	0.001	0.000	0.000	0.000
366	A	393	HOH	0	-0.012	-0.026	42.126	0.000	0.000	0.000	0.000	0.000
367	A	394	HOH	0	-0.069	-0.054	38.431	0.000	0.000	0.000	0.000	0.000
368	A	396	HOH	0	0.048	0.056	27.379	0.001	0.001	0.000	0.000	0.000
369	A	397	HOH	0	0.003	0.011	58.341	0.000	0.000	0.000	0.000	0.000
370	A	398	HOH	0	-0.058	-0.038	73.207	0.000	0.000	0.000	0.000	0.000
371	A	399	HOH	0	-0.028	-0.024	46.353	0.000	0.000	0.000	0.000	0.000
372	A	400	HOH	0	-0.008	-0.008	61.993	0.000	0.000	0.000	0.000	0.000
373	A	402	HOH	0	-0.027	-0.020	67.696	0.000	0.000	0.000	0.000	0.000
374	A	404	HOH	0	0.032	0.032	73.071	0.000	0.000	0.000	0.000	0.000
375	A	405	HOH	0	0.032	0.020	64.726	0.000	0.000	0.000	0.000	0.000
376	A	406	HOH	0	-0.011	-0.020	50.412	0.000	0.000	0.000	0.000	0.000
377	A	407	HOH	0	0.004	-0.017	54.258	0.001	0.001	0.000	0.000	0.000
378	A	408	HOH	0	-0.046	-0.038	70.817	0.000	0.000	0.000	0.000	0.000
379	A	409	HOH	0	-0.035	-0.024	58.658	0.000	0.000	0.000	0.000	0.000
380	A	410	HOH	0	-0.028	-0.015	54.117	0.000	0.000	0.000	0.000	0.000
381	A	412	HOH	0	-0.033	-0.016	37.664	0.001	0.001	0.000	0.000	0.000
382	A	413	HOH	0	0.034	0.023	37.951	-0.001	-0.001	0.000	0.000	0.000
383	A	414	HOH	0	-0.033	-0.023	36.663	0.001	0.001	0.000	0.000	0.000
384	A	416	HOH	0	-0.018	-0.013	28.269	-0.002	-0.002	0.000	0.000	0.000
385	A	419	HOH	0	0.010	0.013	24.804	-0.006	-0.006	0.000	0.000	0.000
386	A	420	HOH	0	0.023	0.010	38.048	-0.002	-0.002	0.000	0.000	0.000
387	A	421	HOH	0	-0.039	-0.043	24.317	-0.005	-0.005	0.000	0.000	0.000
388	A	427	HOH	0	0.018	0.027	52.994	0.000	0.000	0.000	0.000	0.000
389	A	430	HOH	0	-0.032	-0.027	54.856	0.000	0.000	0.000	0.000	0.000
390	A	431	HOH	0	-0.059	-0.063	52.454	0.000	0.000	0.000	0.000	0.000
391	A	432	HOH	0	0.043	0.029	62.073	0.000	0.000	0.000	0.000	0.000
392	A	433	HOH	0	-0.021	-0.033	59.225	0.000	0.000	0.000	0.000	0.000
393	A	434	HOH	0	0.027	0.020	49.223	-0.001	-0.001	0.000	0.000	0.000
394	A	435	HOH	0	-0.020	-0.022	45.459	0.000	0.000	0.000	0.000	0.000
395	A	436	HOH	0	0.026	0.014	37.715	-0.001	-0.001	0.000	0.000	0.000
396	A	437	HOH	0	0.031	0.008	10.042	0.072	0.072	0.000	0.000	0.000
397	A	440	HOH	0	0.038	0.026	77.464	0.000	0.000	0.000	0.000	0.000
398	A	443	HOH	0	0.056	0.030	68.977	0.000	0.000	0.000	0.000	0.000
399	A	445	HOH	0	-0.063	-0.034	71.819	0.000	0.000	0.000	0.000	0.000
400	A	446	HOH	0	-0.028	-0.024	72.436	0.000	0.000	0.000	0.000	0.000
401	A	448	HOH	0	-0.039	-0.026	67.250	0.000	0.000	0.000	0.000	0.000
402	A	449	HOH	0	-0.065	-0.063	17.661	0.005	0.005	0.000	0.000	0.000
403	A	452	HOH	0	-0.043	-0.035	56.678	0.000	0.000	0.000	0.000	0.000
404	A	453	HOH	0	-0.049	-0.046	58.283	0.000	0.000	0.000	0.000	0.000
405	A	455	HOH	0	0.050	0.030	29.231	-0.001	-0.001	0.000	0.000	0.000
406	A	456	HOH	0	0.002	-0.015	58.929	0.000	0.000	0.000	0.000	0.000
407	A	457	HOH	0	-0.026	-0.036	67.544	0.000	0.000	0.000	0.000	0.000
408	A	458	HOH	0	-0.030	-0.021	70.071	0.000	0.000	0.000	0.000	0.000
409	A	459	HOH	0	-0.021	-0.013	48.734	0.000	0.000	0.000	0.000	0.000
410	A	460	HOH	0	-0.014	-0.013	46.553	0.000	0.000	0.000	0.000	0.000
411	A	461	HOH	0	-0.038	-0.036	65.891	0.000	0.000	0.000	0.000	0.000
412	A	462	HOH	0	0.024	0.012	67.552	0.000	0.000	0.000	0.000	0.000
413	A	463	HOH	0	-0.040	-0.031	53.493	0.000	0.000	0.000	0.000	0.000
414	A	464	HOH	0	-0.018	-0.029	31.649	0.000	0.000	0.000	0.000	0.000
415	A	465	HOH	0	-0.022	-0.029	42.154	0.000	0.000	0.000	0.000	0.000
416	A	466	HOH	0	-0.056	-0.046	43.351	-0.001	-0.001	0.000	0.000	0.000
417	A	467	HOH	0	-0.023	-0.004	41.288	0.000	0.000	0.000	0.000	0.000
418	A	468	HOH	0	0.053	0.056	40.312	0.001	0.001	0.000	0.000	0.000
419	A	469	HOH	0	0.044	0.031	44.982	0.000	0.000	0.000	0.000	0.000
420	A	470	HOH	0	0.038	0.047	15.511	0.007	0.007	0.000	0.000	0.000
421	A	471	HOH	0	-0.029	-0.031	70.101	0.000	0.000	0.000	0.000	0.000
422	A	472	HOH	0	-0.013	-0.029	60.021	0.000	0.000	0.000	0.000	0.000
423	A	473	HOH	0	-0.059	-0.038	21.953	-0.004	-0.004	0.000	0.000	0.000
424	A	475	HOH	0	-0.005	-0.006	57.562	0.000	0.000	0.000	0.000	0.000
425	A	477	HOH	0	0.026	0.011	55.425	0.000	0.000	0.000	0.000	0.000
426	A	478	HOH	0	-0.002	-0.009	71.243	0.000	0.000	0.000	0.000	0.000
427	A	480	HOH	0	-0.052	-0.032	50.610	0.001	0.001	0.000	0.000	0.000
428	A	482	HOH	0	0.004	-0.009	63.431	0.000	0.000	0.000	0.000	0.000
429	A	483	HOH	0	-0.026	-0.038	43.504	0.001	0.001	0.000	0.000	0.000
430	A	486	HOH	0	-0.055	-0.042	43.282	0.000	0.000	0.000	0.000	0.000
431	A	488	HOH	0	-0.042	-0.027	71.143	0.000	0.000	0.000	0.000	0.000
432	A	489	HOH	0	0.003	0.013	23.618	-0.002	-0.002	0.000	0.000	0.000
433	A	490	HOH	0	-0.038	-0.023	62.187	0.000	0.000	0.000	0.000	0.000
434	A	491	HOH	0	-0.025	-0.007	34.942	0.000	0.000	0.000	0.000	0.000
435	A	493	HOH	0	-0.020	-0.018	69.102	0.000	0.000	0.000	0.000	0.000
436	A	494	HOH	0	-0.042	-0.029	40.403	-0.001	-0.001	0.000	0.000	0.000
437	A	496	HOH	0	-0.004	-0.015	43.567	-0.001	-0.001	0.000	0.000	0.000
438	A	499	HOH	0	-0.032	-0.019	60.129	0.000	0.000	0.000	0.000	0.000
439	A	500	HOH	0	-0.021	-0.031	71.227	0.000	0.000	0.000	0.000	0.000
440	A	501	HOH	0	-0.006	-0.006	63.518	0.000	0.000	0.000	0.000	0.000
441	A	502	HOH	0	0.012	0.006	64.015	0.000	0.000	0.000	0.000	0.000
442	A	503	HOH	0	-0.004	-0.022	71.556	0.000	0.000	0.000	0.000	0.000
443	A	504	HOH	0	-0.025	-0.024	41.605	-0.001	-0.001	0.000	0.000	0.000
444	A	505	HOH	0	-0.054	-0.051	47.673	0.000	0.000	0.000	0.000	0.000
445	A	506	HOH	0	-0.035	-0.022	67.693	0.000	0.000	0.000	0.000	0.000
446	A	508	HOH	0	-0.007	-0.007	29.265	-0.001	-0.001	0.000	0.000	0.000
447	A	509	HOH	0	0.033	0.030	69.296	0.000	0.000	0.000	0.000	0.000
448	A	510	HOH	0	-0.043	-0.033	25.049	0.001	0.001	0.000	0.000	0.000
449	A	511	HOH	0	-0.020	-0.020	69.888	0.000	0.000	0.000	0.000	0.000
450	A	512	HOH	0	-0.034	-0.028	39.963	0.000	0.000	0.000	0.000	0.000
451	A	513	HOH	0	-0.069	-0.049	46.927	0.000	0.000	0.000	0.000	0.000
452	A	514	HOH	0	-0.020	-0.014	52.423	0.000	0.000	0.000	0.000	0.000
453	A	515	HOH	0	0.001	-0.024	56.015	-0.001	-0.001	0.000	0.000	0.000
454	A	517	HOH	0	-0.028	-0.013	46.177	0.001	0.001	0.000	0.000	0.000
455	A	519	HOH	0	-0.026	-0.036	29.026	-0.001	-0.001	0.000	0.000	0.000
456	A	520	HOH	0	-0.031	-0.020	41.007	0.001	0.001	0.000	0.000	0.000
457	A	523	HOH	0	0.013	0.008	49.237	0.000	0.000	0.000	0.000	0.000
458	A	524	HOH	0	-0.035	-0.034	43.391	0.000	0.000	0.000	0.000	0.000
459	A	525	HOH	0	-0.001	-0.003	51.060	-0.001	-0.001	0.000	0.000	0.000
460	A	526	HOH	0	-0.022	-0.017	51.815	0.000	0.000	0.000	0.000	0.000
461	A	527	HOH	0	0.014	0.013	68.919	0.000	0.000	0.000	0.000	0.000
462	A	528	HOH	0	-0.018	-0.024	21.355	-0.008	-0.008	0.000	0.000	0.000
463	A	531	HOH	0	-0.011	-0.013	54.929	0.000	0.000	0.000	0.000	0.000
464	A	532	HOH	0	-0.033	-0.025	32.722	0.003	0.003	0.000	0.000	0.000
465	A	533	HOH	0	-0.034	-0.037	46.329	0.001	0.001	0.000	0.000	0.000
466	A	534	HOH	0	-0.047	-0.032	37.232	-0.002	-0.002	0.000	0.000	0.000
467	A	536	HOH	0	0.032	0.023	60.696	0.000	0.000	0.000	0.000	0.000
468	A	537	HOH	0	-0.030	-0.023	44.464	0.000	0.000	0.000	0.000	0.000
469	A	538	HOH	0	-0.038	-0.027	53.482	0.000	0.000	0.000	0.000	0.000
470	A	540	HOH	0	0.034	0.022	46.638	-0.001	-0.001	0.000	0.000	0.000
471	A	541	HOH	0	0.020	-0.001	51.534	0.000	0.000	0.000	0.000	0.000
472	A	543	HOH	0	-0.031	-0.021	48.161	0.000	0.000	0.000	0.000	0.000
473	A	544	HOH	0	-0.041	-0.031	75.339	0.000	0.000	0.000	0.000	0.000
474	A	546	HOH	0	0.019	0.009	56.063	0.001	0.001	0.000	0.000	0.000
475	A	547	HOH	0	-0.022	-0.025	55.179	-0.001	-0.001	0.000	0.000	0.000
476	A	548	HOH	0	-0.002	-0.014	20.534	0.003	0.003	0.000	0.000	0.000
477	A	549	HOH	0	-0.003	-0.014	46.784	0.000	0.000	0.000	0.000	0.000
478	A	551	HOH	0	-0.016	-0.013	49.759	0.000	0.000	0.000	0.000	0.000
479	A	556	HOH	0	-0.036	-0.024	73.213	0.000	0.000	0.000	0.000	0.000
480	A	558	HOH	0	-0.009	-0.010	48.165	0.000	0.000	0.000	0.000	0.000
481	A	560	HOH	0	-0.026	-0.014	41.774	-0.001	-0.001	0.000	0.000	0.000
482	A	561	HOH	0	0.020	0.016	43.403	-0.001	-0.001	0.000	0.000	0.000
483	A	563	HOH	0	0.002	0.002	24.708	-0.006	-0.006	0.000	0.000	0.000
484	A	566	HOH	0	0.005	0.017	56.664	0.000	0.000	0.000	0.000	0.000
485	A	567	HOH	0	-0.015	-0.016	67.643	0.000	0.000	0.000	0.000	0.000
486	A	568	HOH	0	-0.004	0.001	59.024	0.000	0.000	0.000	0.000	0.000
487	A	569	HOH	0	0.001	0.012	48.112	-0.001	-0.001	0.000	0.000	0.000
488	A	570	HOH	0	0.001	-0.015	13.018	0.033	0.033	0.000	0.000	0.000
489	A	571	HOH	0	-0.056	-0.039	67.832	0.000	0.000	0.000	0.000	0.000
490	A	572	HOH	0	-0.029	-0.023	69.045	0.000	0.000	0.000	0.000	0.000
491	A	574	HOH	0	-0.017	-0.014	54.985	0.000	0.000	0.000	0.000	0.000
492	A	578	HOH	0	0.048	0.033	73.977	0.000	0.000	0.000	0.000	0.000
493	A	582	HOH	0	0.015	0.017	59.539	0.000	0.000	0.000	0.000	0.000
494	A	583	HOH	0	0.001	-0.003	54.598	0.000	0.000	0.000	0.000	0.000
495	A	584	HOH	0	-0.003	-0.018	53.676	0.000	0.000	0.000	0.000	0.000
496	A	585	HOH	0	0.043	0.023	46.728	0.001	0.001	0.000	0.000	0.000
497	A	586	HOH	0	0.024	0.034	55.877	0.000	0.000	0.000	0.000	0.000
498	A	587	HOH	0	-0.038	-0.033	28.414	-0.001	-0.001	0.000	0.000	0.000
499	A	589	HOH	0	0.014	0.014	33.731	-0.003	-0.003	0.000	0.000	0.000
500	A	594	HOH	0	-0.039	-0.045	30.756	0.002	0.002	0.000	0.000	0.000
501	A	596	HOH	0	0.033	0.024	35.208	-0.001	-0.001	0.000	0.000	0.000
502	A	598	HOH	0	-0.044	-0.043	21.752	-0.007	-0.007	0.000	0.000	0.000
503	A	599	HOH	0	-0.050	-0.038	44.190	0.000	0.000	0.000	0.000	0.000
504	A	601	HOH	0	0.025	0.008	69.331	0.000	0.000	0.000	0.000	0.000
505	A	602	HOH	0	0.007	0.011	42.412	0.000	0.000	0.000	0.000	0.000
506	A	603	HOH	0	0.006	0.001	24.599	0.002	0.002	0.000	0.000	0.000
507	A	604	HOH	0	0.003	0.001	67.632	0.000	0.000	0.000	0.000	0.000
508	A	607	HOH	0	0.008	0.016	45.650	0.000	0.000	0.000	0.000	0.000
509	A	608	HOH	0	-0.025	-0.028	71.904	0.000	0.000	0.000	0.000	0.000
510	A	609	HOH	0	-0.035	-0.029	34.391	-0.001	-0.001	0.000	0.000	0.000
511	A	612	HOH	0	-0.038	-0.026	56.532	0.000	0.000	0.000	0.000	0.000
512	A	613	HOH	0	-0.040	-0.030	33.918	-0.001	-0.001	0.000	0.000	0.000
513	A	619	HOH	0	-0.058	-0.038	75.035	0.000	0.000	0.000	0.000	0.000
514	A	620	HOH	0	0.006	0.002	31.835	-0.001	-0.001	0.000	0.000	0.000
515	A	622	HOH	0	-0.052	-0.029	39.772	0.001	0.001	0.000	0.000	0.000
516	A	623	HOH	0	0.002	-0.002	51.182	0.000	0.000	0.000	0.000	0.000
517	A	624	HOH	0	-0.042	-0.032	31.026	0.002	0.002	0.000	0.000	0.000
518	A	626	HOH	0	0.030	0.017	67.869	0.000	0.000	0.000	0.000	0.000
519	A	627	HOH	0	0.010	0.007	22.487	-0.008	-0.008	0.000	0.000	0.000
520	A	629	HOH	0	-0.001	-0.008	43.489	0.000	0.000	0.000	0.000	0.000
521	A	632	HOH	0	-0.022	-0.026	66.961	0.000	0.000	0.000	0.000	0.000
522	A	633	HOH	0	-0.057	-0.033	61.454	0.000	0.000	0.000	0.000	0.000
523	A	634	HOH	0	0.001	0.006	58.967	0.000	0.000	0.000	0.000	0.000
524	A	635	HOH	0	0.003	0.010	53.812	-0.001	-0.001	0.000	0.000	0.000
525	A	637	HOH	0	-0.002	-0.014	58.010	0.000	0.000	0.000	0.000	0.000
526	A	639	HOH	0	-0.014	-0.005	34.768	0.000	0.000	0.000	0.000	0.000
527	A	642	HOH	0	-0.032	-0.019	66.228	0.000	0.000	0.000	0.000	0.000
528	A	644	HOH	0	-0.015	-0.011	39.893	0.001	0.001	0.000	0.000	0.000
529	A	646	HOH	0	0.020	0.014	35.487	0.001	0.001	0.000	0.000	0.000
530	A	647	HOH	0	-0.038	-0.022	56.237	0.000	0.000	0.000	0.000	0.000
531	A	649	HOH	0	-0.033	-0.032	10.933	-0.004	-0.004	0.000	0.000	0.000
532	A	650	HOH	0	-0.022	-0.066	73.092	0.000	0.000	0.000	0.000	0.000
533	A	653	HOH	0	-0.016	-0.030	44.803	0.001	0.001	0.000	0.000	0.000
534	A	657	HOH	0	-0.043	-0.035	61.992	0.000	0.000	0.000	0.000	0.000
535	A	659	HOH	0	-0.032	-0.017	42.260	0.001	0.001	0.000	0.000	0.000
536	A	660	HOH	0	-0.008	-0.010	23.505	0.000	0.000	0.000	0.000	0.000
537	A	663	HOH	0	0.004	0.006	58.234	0.000	0.000	0.000	0.000	0.000
538	A	666	HOH	0	0.028	0.022	43.209	0.001	0.001	0.000	0.000	0.000
539	A	668	HOH	0	-0.034	-0.023	39.084	0.000	0.000	0.000	0.000	0.000
540	A	673	HOH	0	0.005	0.007	70.264	0.000	0.000	0.000	0.000	0.000
541	A	676	HOH	0	-0.016	-0.017	41.047	-0.001	-0.001	0.000	0.000	0.000
542	A	677	HOH	0	-0.026	-0.061	28.701	-0.001	-0.001	0.000	0.000	0.000
543	A	679	HOH	0	-0.030	-0.021	30.148	-0.001	-0.001	0.000	0.000	0.000
544	A	683	HOH	0	-0.022	-0.029	58.938	0.000	0.000	0.000	0.000	0.000
545	A	684	HOH	0	-0.062	-0.046	61.944	0.000	0.000	0.000	0.000	0.000
546	A	685	HOH	0	-0.069	-0.065	72.040	0.000	0.000	0.000	0.000	0.000
547	A	686	HOH	0	-0.041	-0.023	19.360	0.001	0.001	0.000	0.000	0.000
548	A	687	HOH	0	-0.039	-0.023	69.201	0.000	0.000	0.000	0.000	0.000
549	A	689	HOH	0	0.028	0.032	20.682	-0.006	-0.006	0.000	0.000	0.000
550	A	691	HOH	0	0.008	-0.003	52.789	0.000	0.000	0.000	0.000	0.000
551	A	692	HOH	0	0.000	0.003	52.385	0.000	0.000	0.000	0.000	0.000
552	A	693	HOH	0	0.000	-0.001	70.387	0.000	0.000	0.000	0.000	0.000
553	A	694	HOH	0	0.035	0.017	65.035	0.000	0.000	0.000	0.000	0.000
554	A	697	HOH	0	-0.011	-0.012	49.930	0.000	0.000	0.000	0.000	0.000
555	A	698	HOH	0	-0.020	-0.008	54.861	0.000	0.000	0.000	0.000	0.000
556	A	699	HOH	0	-0.028	-0.017	54.856	0.000	0.000	0.000	0.000	0.000
557	A	701	HOH	0	-0.024	-0.017	72.847	0.000	0.000	0.000	0.000	0.000
558	A	702	HOH	0	0.019	0.029	44.831	0.000	0.000	0.000	0.000	0.000
559	A	705	HOH	0	-0.027	-0.017	56.272	-0.001	-0.001	0.000	0.000	0.000
560	A	706	HOH	0	0.024	0.014	33.977	0.000	0.000	0.000	0.000	0.000
561	A	707	HOH	0	-0.016	-0.024	69.289	0.000	0.000	0.000	0.000	0.000
562	A	708	HOH	0	0.001	-0.005	41.536	-0.001	-0.001	0.000	0.000	0.000
563	A	709	HOH	0	-0.033	-0.038	60.513	0.000	0.000	0.000	0.000	0.000
564	A	711	HOH	0	-0.020	-0.018	41.927	0.001	0.001	0.000	0.000	0.000
565	A	712	HOH	0	-0.012	-0.008	47.372	0.001	0.001	0.000	0.000	0.000
566	A	714	HOH	0	-0.032	-0.017	23.453	-0.001	-0.001	0.000	0.000	0.000
567	A	715	HOH	0	0.029	0.016	31.799	-0.003	-0.003	0.000	0.000	0.000
568	A	717	HOH	0	-0.050	-0.039	29.683	-0.002	-0.002	0.000	0.000	0.000
569	A	720	HOH	0	-0.039	-0.034	63.313	0.000	0.000	0.000	0.000	0.000
570	A	721	HOH	0	0.050	0.050	47.805	0.000	0.000	0.000	0.000	0.000
571	A	723	HOH	0	-0.091	-0.061	50.743	0.000	0.000	0.000	0.000	0.000
572	A	724	HOH	0	0.003	0.007	62.378	0.000	0.000	0.000	0.000	0.000
573	A	725	HOH	0	0.035	0.033	61.271	0.000	0.000	0.000	0.000	0.000
574	A	726	HOH	0	-0.038	-0.038	65.623	0.000	0.000	0.000	0.000	0.000
575	A	728	HOH	0	-0.049	-0.038	56.759	0.000	0.000	0.000	0.000	0.000
576	A	729	HOH	0	-0.037	-0.029	54.124	0.000	0.000	0.000	0.000	0.000
577	A	730	HOH	0	-0.013	-0.016	66.760	0.000	0.000	0.000	0.000	0.000
578	A	731	HOH	0	0.002	-0.003	43.637	0.000	0.000	0.000	0.000	0.000
579	A	736	HOH	0	-0.018	-0.001	52.741	0.001	0.001	0.000	0.000	0.000
580	A	738	HOH	0	-0.065	-0.054	60.740	0.000	0.000	0.000	0.000	0.000
581	A	740	HOH	0	-0.044	-0.039	69.865	0.000	0.000	0.000	0.000	0.000
582	A	742	HOH	0	-0.034	-0.026	69.421	0.000	0.000	0.000	0.000	0.000
583	A	745	HOH	0	-0.027	-0.027	76.790	0.000	0.000	0.000	0.000	0.000
584	A	748	HOH	0	-0.006	0.003	22.175	0.005	0.005	0.000	0.000	0.000
585	A	749	HOH	0	0.046	0.034	25.642	-0.003	-0.003	0.000	0.000	0.000
586	A	750	HOH	0	-0.036	-0.041	29.255	-0.001	-0.001	0.000	0.000	0.000
587	A	751	HOH	0	0.006	0.018	19.195	0.013	0.013	0.000	0.000	0.000
588	A	752	HOH	0	-0.062	-0.059	26.591	0.000	0.000	0.000	0.000	0.000
589	A	754	HOH	0	-0.019	-0.013	45.675	0.001	0.001	0.000	0.000	0.000
590	A	755	HOH	0	-0.030	-0.017	34.106	0.002	0.002	0.000	0.000	0.000
591	A	757	HOH	0	0.037	0.025	32.386	-0.002	-0.002	0.000	0.000	0.000
592	A	758	HOH	0	0.025	0.012	20.264	0.009	0.009	0.000	0.000	0.000
593	A	759	HOH	0	-0.064	-0.056	30.098	0.003	0.003	0.000	0.000	0.000
594	A	760	HOH	0	-0.036	-0.031	33.406	0.002	0.002	0.000	0.000	0.000
595	A	761	HOH	0	-0.056	-0.039	33.452	0.002	0.002	0.000	0.000	0.000
596	A	762	HOH	0	0.002	-0.015	21.888	-0.004	-0.004	0.000	0.000	0.000
597	A	763	HOH	0	-0.039	-0.039	26.451	-0.001	-0.001	0.000	0.000	0.000
598	A	765	HOH	0	-0.027	-0.037	44.324	0.001	0.001	0.000	0.000	0.000
599	A	768	HOH	0	-0.064	-0.037	46.748	0.000	0.000	0.000	0.000	0.000
600	A	770	HOH	0	-0.023	-0.030	31.226	0.001	0.001	0.000	0.000	0.000
601	A	771	HOH	0	0.002	-0.002	38.053	0.002	0.002	0.000	0.000	0.000
602	A	774	HOH	0	0.009	-0.002	33.642	-0.001	-0.001	0.000	0.000	0.000
603	A	775	HOH	0	-0.004	-0.007	35.144	0.000	0.000	0.000	0.000	0.000
604	A	777	HOH	0	-0.021	-0.030	48.017	0.000	0.000	0.000	0.000	0.000
605	A	780	HOH	0	0.004	0.000	21.588	-0.002	-0.002	0.000	0.000	0.000
606	A	781	HOH	0	0.019	0.033	16.096	0.009	0.009	0.000	0.000	0.000
607	A	782	HOH	0	0.017	0.025	25.291	0.006	0.006	0.000	0.000	0.000
608	A	783	HOH	0	-0.027	-0.012	41.983	-0.001	-0.001	0.000	0.000	0.000
609	A	784	HOH	0	-0.042	-0.035	61.342	0.000	0.000	0.000	0.000	0.000
610	A	785	HOH	0	0.034	0.028	59.900	0.000	0.000	0.000	0.000	0.000
611	A	787	HOH	0	0.034	0.030	58.167	0.000	0.000	0.000	0.000	0.000
612	A	788	HOH	0	0.034	0.023	51.172	0.000	0.000	0.000	0.000	0.000
613	A	791	HOH	0	0.016	0.005	53.374	0.001	0.001	0.000	0.000	0.000
614	A	792	HOH	0	-0.012	0.004	45.833	0.000	0.000	0.000	0.000	0.000
615	A	793	HOH	0	-0.035	-0.027	54.110	0.000	0.000	0.000	0.000	0.000
616	A	794	HOH	0	0.001	-0.006	44.319	0.001	0.001	0.000	0.000	0.000
617	A	797	HOH	0	0.030	0.019	52.490	0.000	0.000	0.000	0.000	0.000
618	A	798	HOH	0	-0.041	-0.025	68.058	0.000	0.000	0.000	0.000	0.000
619	A	799	HOH	0	0.016	-0.001	73.249	0.000	0.000	0.000	0.000	0.000
620	A	800	HOH	0	-0.013	-0.016	79.844	0.000	0.000	0.000	0.000	0.000
621	A	801	HOH	0	-0.027	-0.024	81.013	0.000	0.000	0.000	0.000	0.000
622	A	802	HOH	0	-0.042	-0.034	81.157	0.000	0.000	0.000	0.000	0.000
623	A	803	HOH	0	0.033	0.029	79.214	0.000	0.000	0.000	0.000	0.000
624	A	804	HOH	0	0.014	0.013	77.051	0.000	0.000	0.000	0.000	0.000
625	A	805	HOH	0	-0.020	-0.019	59.336	0.000	0.000	0.000	0.000	0.000
626	A	806	HOH	0	-0.046	-0.038	56.245	0.000	0.000	0.000	0.000	0.000
627	A	809	HOH	0	-0.059	-0.035	73.088	0.000	0.000	0.000	0.000	0.000
628	A	812	HOH	0	-0.043	-0.035	57.451	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ACE)