Manual

About

FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2024-05-02

All entries: 37386

Number of unique PDB entries: 7781

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FMODB ID: P76NK

Calculation Name: 4P9I-A-Xray17

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P9I

Chain ID: A

ChEMBL ID:

UniProt ID: E9Q401

Base Structure: X-ray

Registration Date: 2018-06-01

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 349
LigandCharge
Software MIZUHO/ABINIT-MP 3.0
Total energy (hartree)
FMO2-HF: Electronic energy -2383551.793062
FMO2-HF: Nuclear repulsion 2301311.83582
FMO2-HF: Total energy -82239.957241
FMO2-MP2: Total energy -82469.415778


3D Structure
Snapshot
 
Ligand structure

ligand structure
Ligand Interaction
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/AN/AN/AN/AN/AN/A


Interactive mode: IFIE and PIEDA for fragment #1(A:1083:ACE)


Summations of interaction energy for fragment #1(A:1083: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.
7.0670.2267.7840.703-1.645-0.011
Interaction energy analysis for fragmet #1(A:1083:ACE)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : -0.015
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   
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].
3A1085PHE00.0290.0483.7940.8241.685-0.016-0.379-0.465-0.001
4A1086ARG10.7860.8967.0220.3010.3010.0000.0000.0000.000
5A1087ILE00.0190.0179.9130.0850.0850.0000.0000.0000.000
6A1088PHE0-0.033-0.01712.7580.0070.0070.0000.0000.0000.000
7A1089ARG10.9070.94916.4480.2530.2530.0000.0000.0000.000
8A1090ALA00.0310.03319.8460.0050.0050.0000.0000.0000.000
9A1091GLU-1-0.807-0.89223.309-0.171-0.1710.0000.0000.0000.000
10A1092LYS11.0200.99424.0430.1800.1800.0000.0000.0000.000
11A1093THR0-0.035-0.00626.0510.0090.0090.0000.0000.0000.000
12A1094TYR0-0.090-0.05528.2300.0060.0060.0000.0000.0000.000
13A1095ALA00.0090.00928.3160.0020.0020.0000.0000.0000.000
14A1096VAL0-0.0160.01429.5410.0070.0070.0000.0000.0000.000
15A1097LYS10.9110.93531.8580.0770.0770.0000.0000.0000.000
16A1098ALA00.0120.00834.5240.0040.0040.0000.0000.0000.000
17A1099GLY00.0270.02436.094-0.003-0.0030.0000.0000.0000.000
18A1100ARG10.8370.91935.2800.0420.0420.0000.0000.0000.000
19A1101TRP0-0.017-0.01331.2570.0000.0000.0000.0000.0000.000
20A1102TYR00.008-0.02930.378-0.002-0.0020.0000.0000.0000.000
21A1103PHE0-0.060-0.03322.327-0.003-0.0030.0000.0000.0000.000
22A1104GLU-1-0.685-0.80025.902-0.049-0.0490.0000.0000.0000.000
23A1105PHE00.0450.00516.443-0.016-0.0160.0000.0000.0000.000
24A1106GLU-1-0.737-0.80321.860-0.030-0.0300.0000.0000.0000.000
25A1107ALA00.0200.01718.630-0.014-0.0140.0000.0000.0000.000
26A1108VAL0-0.021-0.00117.8000.0150.0150.0000.0000.0000.000
27A1109THR00.0240.00914.1890.0100.0100.0000.0000.0000.000
28A1110ALA00.0430.00616.709-0.016-0.0160.0000.0000.0000.000
29A1111GLY0-0.004-0.00413.7310.0100.0100.0000.0000.0000.000
30A1112ASP-1-0.795-0.90310.438-0.193-0.1930.0000.0000.0000.000
31A1113MET0-0.062-0.01511.550-0.064-0.0640.0000.0000.0000.000
32A1114ARG10.8700.94514.0520.2090.2090.0000.0000.0000.000
33A1115VAL00.012-0.00316.587-0.031-0.0310.0000.0000.0000.000
34A1116GLY00.0380.02219.3910.0160.0160.0000.0000.0000.000
35A1117TRP00.0190.00122.346-0.010-0.0100.0000.0000.0000.000
36A1118SER00.001-0.01720.684-0.017-0.0170.0000.0000.0000.000
37A1119ARG10.8580.94322.7260.1280.1280.0000.0000.0000.000
38A1120PRO0-0.0300.01023.239-0.023-0.0230.0000.0000.0000.000
39A1121GLY00.009-0.00323.2150.0130.0130.0000.0000.0000.000
40A1122CYS0-0.025-0.02021.171-0.014-0.0140.0000.0000.0000.000
41A1123GLN00.0160.00316.0020.0440.0440.0000.0000.0000.000
42A1124PRO00.0210.03715.3250.0080.0080.0000.0000.0000.000
43A1125ASP-1-0.831-0.89612.965-0.408-0.4080.0000.0000.0000.000
44A1126LEU0-0.052-0.0206.543-0.073-0.0730.0000.0000.0000.000
45A1127GLU-1-0.830-0.89110.355-0.258-0.2580.0000.0000.0000.000
46A1128LEU00.0000.01713.1680.0410.0410.0000.0000.0000.000
47A1129GLY00.0560.02215.9020.0280.0280.0000.0000.0000.000
48A1130SER0-0.030-0.01516.0040.0240.0240.0000.0000.0000.000
49A1131ASP-1-0.798-0.89218.434-0.218-0.2180.0000.0000.0000.000
50A1132ASP-1-0.772-0.84720.650-0.139-0.1390.0000.0000.0000.000
51A1133ARG10.7980.87920.1500.1800.1800.0000.0000.0000.000
52A1134ALA0-0.034-0.02519.621-0.005-0.0050.0000.0000.0000.000
53A1135PHE00.0160.03721.7210.0040.0040.0000.0000.0000.000
54A1136ALA0-0.061-0.04319.328-0.003-0.0030.0000.0000.0000.000
55A1137PHE00.0580.03921.3370.0090.0090.0000.0000.0000.000
56A1138ASP-1-0.764-0.90317.674-0.095-0.0950.0000.0000.0000.000
57A1139GLY00.0930.02818.9470.0150.0150.0000.0000.0000.000
58A1140PHE0-0.062-0.01413.7680.0240.0240.0000.0000.0000.000
59A1141LYS10.8480.90015.299-0.001-0.0010.0000.0000.0000.000
60A1142ALA0-0.0010.04819.8410.0050.0050.0000.0000.0000.000
61A1143GLN00.0410.01418.7510.0090.0090.0000.0000.0000.000
62A1144ARG10.7630.89222.1140.0480.0480.0000.0000.0000.000
63A1145TRP0-0.070-0.04817.436-0.003-0.0030.0000.0000.0000.000
64A1146HIS00.007-0.01021.618-0.002-0.0020.0000.0000.0000.000
65A1147GLN0-0.092-0.01422.3250.0090.0090.0000.0000.0000.000
66A1148GLY00.0540.03521.3700.0100.0100.0000.0000.0000.000
67A1149ASN0-0.092-0.05920.335-0.009-0.0090.0000.0000.0000.000
68A1150GLU-1-0.869-0.91622.427-0.047-0.0470.0000.0000.0000.000
69A1151HIS0-0.040-0.02324.653-0.003-0.0030.0000.0000.0000.000
70A1152TYR0-0.045-0.05325.385-0.004-0.0040.0000.0000.0000.000
71A1153GLY00.0290.03325.695-0.002-0.0020.0000.0000.0000.000
72A1154ARG10.8050.87526.0850.0240.0240.0000.0000.0000.000
73A1155SER0-0.006-0.00521.099-0.008-0.0080.0000.0000.0000.000
74A1156TRP0-0.0560.00816.650-0.003-0.0030.0000.0000.0000.000
75A1157GLN00.0200.03021.7020.0150.0150.0000.0000.0000.000
76A1158ALA0-0.008-0.00820.387-0.009-0.0090.0000.0000.0000.000
77A1159GLY00.0060.01721.5840.0030.0030.0000.0000.0000.000
78A1160ASP-1-0.725-0.82023.322-0.015-0.0150.0000.0000.0000.000
79A1161VAL0-0.033-0.02123.332-0.007-0.0070.0000.0000.0000.000
80A1162VAL00.0110.00822.4100.0050.0050.0000.0000.0000.000
81A1163GLY0-0.0140.00425.142-0.005-0.0050.0000.0000.0000.000
82A1164CYS0-0.045-0.01324.538-0.002-0.0020.0000.0000.0000.000
83A1165MET0-0.0040.00427.3180.0010.0010.0000.0000.0000.000
84A1166VAL00.0190.01329.545-0.002-0.0020.0000.0000.0000.000
85A1167ASP-1-0.705-0.84131.493-0.051-0.0510.0000.0000.0000.000
86A1168MET0-0.044-0.01831.956-0.003-0.0030.0000.0000.0000.000
87A1169ASN0-0.061-0.03335.186-0.002-0.0020.0000.0000.0000.000
88A1170GLU-1-0.842-0.91938.067-0.043-0.0430.0000.0000.0000.000
89A1171HIS0-0.077-0.01334.5710.0020.0020.0000.0000.0000.000
90A1172THR00.0580.01233.347-0.001-0.0010.0000.0000.0000.000
91A1173MET0-0.043-0.01627.271-0.006-0.0060.0000.0000.0000.000
92A1174MET0-0.0100.01730.6000.0060.0060.0000.0000.0000.000
93A1175PHE00.024-0.00623.971-0.008-0.0080.0000.0000.0000.000
94A1176THR00.0070.00028.4860.0040.0040.0000.0000.0000.000
95A1177LEU0-0.0020.00224.738-0.007-0.0070.0000.0000.0000.000
96A1178ASN0-0.002-0.02627.7540.0010.0010.0000.0000.0000.000
97A1179GLY00.0560.03029.8180.0040.0040.0000.0000.0000.000
98A1180GLU-1-0.924-0.93431.747-0.021-0.0210.0000.0000.0000.000
99A1181ILE00.0110.00031.257-0.004-0.0040.0000.0000.0000.000
100A1182LEU0-0.0430.00926.5660.0050.0050.0000.0000.0000.000
101A1183LEU00.0200.01130.737-0.003-0.0030.0000.0000.0000.000
102A1184ASP-1-0.663-0.80530.400-0.038-0.0380.0000.0000.0000.000
103A1185ASP-1-0.778-0.88030.691-0.019-0.0190.0000.0000.0000.000
104A1186SER0-0.097-0.03432.9530.0030.0030.0000.0000.0000.000
105A1187GLY00.013-0.00735.0550.0020.0020.0000.0000.0000.000
106A1188SER0-0.037-0.00634.7100.0000.0000.0000.0000.0000.000
107A1189GLU-1-0.747-0.86833.742-0.038-0.0380.0000.0000.0000.000
108A1190LEU0-0.0360.00233.034-0.004-0.0040.0000.0000.0000.000
109A1191ALA0-0.0190.00627.7120.0000.0000.0000.0000.0000.000
110A1192PHE0-0.004-0.01324.039-0.003-0.0030.0000.0000.0000.000
111A1193LYS10.8830.93030.0710.0470.0470.0000.0000.0000.000
112A1194ASP-1-0.875-0.92232.881-0.054-0.0540.0000.0000.0000.000
113A1195PHE0-0.068-0.00930.373-0.002-0.0020.0000.0000.0000.000
114A1196ASP-1-0.852-0.86332.014-0.071-0.0710.0000.0000.0000.000
115A1197VAL0-0.020-0.03531.672-0.007-0.0070.0000.0000.0000.000
116A1198GLY00.0210.01731.440-0.008-0.0080.0000.0000.0000.000
117A1199ASP-1-0.911-0.95429.499-0.103-0.1030.0000.0000.0000.000
118A1200GLY0-0.003-0.00530.729-0.001-0.0010.0000.0000.0000.000
119A1201PHE00.013-0.00126.046-0.010-0.0100.0000.0000.0000.000
120A1202ILE0-0.063-0.01823.1230.0070.0070.0000.0000.0000.000
121A1203PRO00.0090.02723.404-0.011-0.0110.0000.0000.0000.000
122A1204VAL0-0.028-0.01617.467-0.018-0.0180.0000.0000.0000.000
123A1205CYS00.0360.02415.5830.0270.0270.0000.0000.0000.000
124A1206SER0-0.048-0.01411.885-0.076-0.0760.0000.0000.0000.000
125A1207LEU0-0.0030.00310.8400.0700.0700.0000.0000.0000.000
126A1208GLY00.1010.0457.734-0.203-0.2030.0000.0000.0000.000
127A1209VAL0-0.005-0.0203.655-0.1110.0070.005-0.037-0.0860.000
128A1210ALA00.0010.0106.2780.0550.0550.0000.0000.0000.000
129A1211GLN0-0.0220.0179.138-0.019-0.0190.0000.0000.0000.000
130A1212VAL00.0090.00311.507-0.052-0.0520.0000.0000.0000.000
131A1213GLY00.0910.04014.4910.0180.0180.0000.0000.0000.000
132A1214ARG10.7660.86716.7830.0270.0270.0000.0000.0000.000
133A1215MET00.0450.03219.1570.0100.0100.0000.0000.0000.000
134A1216ASN0-0.050-0.01921.779-0.002-0.0020.0000.0000.0000.000
135A1217PHE00.003-0.02923.3200.0010.0010.0000.0000.0000.000
136A1218GLY00.0610.03127.6820.0030.0030.0000.0000.0000.000
137A1219LYS10.9380.97230.2400.0720.0720.0000.0000.0000.000
138A1220ASP-1-0.847-0.91731.770-0.037-0.0370.0000.0000.0000.000
139A1221VAL00.0680.02932.768-0.001-0.0010.0000.0000.0000.000
140A1222SER0-0.048-0.01334.3110.0010.0010.0000.0000.0000.000
141A1223THR0-0.046-0.03030.0570.0000.0000.0000.0000.0000.000
142A1224LEU0-0.0360.00629.156-0.002-0.0020.0000.0000.0000.000
143A1225LYS10.8080.88528.9860.0330.0330.0000.0000.0000.000
144A1226TYR00.0600.03729.0590.0060.0060.0000.0000.0000.000
145A1227PHE00.0060.02832.6150.0010.0010.0000.0000.0000.000
146A1228THR0-0.0170.00334.0350.0010.0010.0000.0000.0000.000
147A1229ILE0-0.0020.01935.2980.0020.0020.0000.0000.0000.000
148A1230CYS0-0.015-0.00434.2440.0010.0010.0000.0000.0000.000
149A1231GLY00.0220.00634.120-0.004-0.0040.0000.0000.0000.000
150A1232LEU0-0.060-0.01235.669-0.001-0.0010.0000.0000.0000.000
151A1233GLN0-0.007-0.01438.4450.0000.0000.0000.0000.0000.000
152A1234GLU-1-0.800-0.88537.909-0.034-0.0340.0000.0000.0000.000
153A1235GLY00.0200.01939.855-0.001-0.0010.0000.0000.0000.000
154A1236TYR0-0.034-0.04133.813-0.004-0.0040.0000.0000.0000.000
155A1237GLU-1-0.776-0.87035.593-0.046-0.0460.0000.0000.0000.000
156A1238PRO00.0040.00532.075-0.005-0.0050.0000.0000.0000.000
157A1239PHE00.0520.00927.492-0.002-0.0020.0000.0000.0000.000
158A1240ALA0-0.028-0.00430.351-0.002-0.0020.0000.0000.0000.000
159A1241VAL00.0010.01031.3180.0010.0010.0000.0000.0000.000
160A1242ASN0-0.0110.01431.8780.0080.0080.0000.0000.0000.000
161A1243THR0-0.009-0.00728.616-0.002-0.0020.0000.0000.0000.000
162A1244ASN00.0100.01931.930-0.003-0.0030.0000.0000.0000.000
163A1245ARG10.8680.93234.6180.0750.0750.0000.0000.0000.000
164A1246ASP-1-0.778-0.86333.851-0.072-0.0720.0000.0000.0000.000
165A1247ILE00.0230.02535.296-0.001-0.0010.0000.0000.0000.000
166A1248THR0-0.054-0.02136.3290.0000.0000.0000.0000.0000.000
167A1249MET00.0150.00139.2780.0030.0030.0000.0000.0000.000
168A1250TRP0-0.025-0.02039.606-0.002-0.0020.0000.0000.0000.000
169A1251LEU00.022-0.00544.2180.0020.0020.0000.0000.0000.000
170A1252NME00.0450.08547.8150.0010.0010.0000.0000.0000.000
171A1301HOH0-0.100-0.10632.186-0.002-0.0020.0000.0000.0000.000
172A1302HOH0-0.083-0.08749.3870.0000.0000.0000.0000.0000.000
173A1303HOH0-0.037-0.03825.806-0.004-0.0040.0000.0000.0000.000
174A1304HOH0-0.005-0.02821.662-0.002-0.0020.0000.0000.0000.000
175A1305HOH0-0.041-0.03836.3120.0000.0000.0000.0000.0000.000
176A1306HOH0-0.021-0.03123.0250.0030.0030.0000.0000.0000.000
177A1307HOH0-0.004-0.02926.0060.0020.0020.0000.0000.0000.000
178A1308HOH0-0.020-0.02821.928-0.005-0.0050.0000.0000.0000.000
179A1309HOH00.0100.0272.3576.924-0.8967.7951.119-1.094-0.010
180A1310HOH0-0.053-0.04241.1250.0010.0010.0000.0000.0000.000
181A1311HOH00.0040.01921.6950.0100.0100.0000.0000.0000.000
182A1312HOH0-0.004-0.01035.5820.0000.0000.0000.0000.0000.000
183A1313HOH0-0.056-0.04338.2770.0010.0010.0000.0000.0000.000
184A1314HOH00.0170.02133.5720.0010.0010.0000.0000.0000.000
185A1315HOH0-0.009-0.01935.3870.0000.0000.0000.0000.0000.000
186A1316HOH0-0.049-0.03636.0160.0010.0010.0000.0000.0000.000
187A1317HOH0-0.048-0.03522.9870.0030.0030.0000.0000.0000.000
188A1318HOH0-0.015-0.01029.2520.0010.0010.0000.0000.0000.000
189A1319HOH0-0.024-0.02631.9940.0010.0010.0000.0000.0000.000
190A1320HOH0-0.029-0.02938.2840.0000.0000.0000.0000.0000.000
191A1321HOH0-0.027-0.02331.577-0.001-0.0010.0000.0000.0000.000
192A1322HOH0-0.033-0.03337.455-0.001-0.0010.0000.0000.0000.000
193A1323HOH0-0.059-0.03923.214-0.006-0.0060.0000.0000.0000.000
194A1324HOH0-0.060-0.04132.8020.0010.0010.0000.0000.0000.000
195A1325HOH0-0.041-0.02836.6080.0010.0010.0000.0000.0000.000
196A1326HOH0-0.036-0.03321.527-0.011-0.0110.0000.0000.0000.000
197A1327HOH0-0.045-0.04836.8490.0000.0000.0000.0000.0000.000
198A1328HOH0-0.052-0.03438.5430.0000.0000.0000.0000.0000.000
199A1329HOH0-0.035-0.02534.8330.0010.0010.0000.0000.0000.000
200A1330HOH0-0.036-0.02425.9400.0040.0040.0000.0000.0000.000
201A1331HOH00.0300.02538.759-0.001-0.0010.0000.0000.0000.000
202A1332HOH0-0.011-0.01629.6170.0010.0010.0000.0000.0000.000
203A1333HOH0-0.017-0.01942.9570.0000.0000.0000.0000.0000.000
204A1334HOH0-0.0020.00117.412-0.003-0.0030.0000.0000.0000.000
205A1335HOH0-0.015-0.01939.0560.0000.0000.0000.0000.0000.000
206A1336HOH0-0.037-0.02318.7550.0000.0000.0000.0000.0000.000
207A1337HOH0-0.045-0.03131.255-0.001-0.0010.0000.0000.0000.000
208A1338HOH0-0.054-0.03231.082-0.003-0.0030.0000.0000.0000.000
209A1339HOH0-0.009-0.00735.2670.0000.0000.0000.0000.0000.000
210A1340HOH0-0.017-0.01236.8660.0010.0010.0000.0000.0000.000
211A1341HOH0-0.010-0.00215.5670.0060.0060.0000.0000.0000.000
212A1342HOH0-0.017-0.01635.2850.0000.0000.0000.0000.0000.000
213A1343HOH0-0.015-0.00830.7820.0000.0000.0000.0000.0000.000
214A1344HOH0-0.004-0.00640.4570.0000.0000.0000.0000.0000.000
215A1345HOH0-0.020-0.01731.969-0.001-0.0010.0000.0000.0000.000
216A1346HOH0-0.001-0.00826.1690.0000.0000.0000.0000.0000.000
217A1347HOH0-0.016-0.00936.1890.0000.0000.0000.0000.0000.000
218A1348HOH0-0.035-0.01733.606-0.002-0.0020.0000.0000.0000.000
219A1349HOH0-0.008-0.00118.9840.0050.0050.0000.0000.0000.000
220A1350HOH00.0410.02818.7470.0010.0010.0000.0000.0000.000
221A1351HOH0-0.020-0.01537.185-0.001-0.0010.0000.0000.0000.000
222A1352HOH00.0150.00118.1000.0090.0090.0000.0000.0000.000
223A1353HOH00.0060.03222.8950.0040.0040.0000.0000.0000.000
224A1354HOH0-0.007-0.00238.6460.0000.0000.0000.0000.0000.000
225A1355HOH0-0.0020.00943.738-0.001-0.0010.0000.0000.0000.000
226A1356HOH00.0380.02316.8550.0030.0030.0000.0000.0000.000
227A1357HOH00.0500.03224.8050.0030.0030.0000.0000.0000.000
228A1358HOH00.0110.00531.007-0.002-0.0020.0000.0000.0000.000
229A1359HOH0-0.002-0.03123.809-0.001-0.0010.0000.0000.0000.000
230A1360HOH00.0640.04713.698-0.012-0.0120.0000.0000.0000.000
231A1361HOH00.0050.00525.2130.0000.0000.0000.0000.0000.000
232A1362HOH0-0.014-0.00539.4680.0000.0000.0000.0000.0000.000
233A1363HOH00.0060.00740.758-0.001-0.0010.0000.0000.0000.000
234A1364HOH0-0.024-0.03936.5990.0000.0000.0000.0000.0000.000
235A1365HOH00.0160.01220.2240.0050.0050.0000.0000.0000.000
236A1366HOH00.004-0.00815.596-0.010-0.0100.0000.0000.0000.000
237A1367HOH0-0.011-0.00412.116-0.009-0.0090.0000.0000.0000.000
238A1368HOH00.0110.00727.6440.0010.0010.0000.0000.0000.000
239A1369HOH00.0460.03826.3220.0010.0010.0000.0000.0000.000
240A1370HOH0-0.008-0.01010.711-0.011-0.0110.0000.0000.0000.000
241A1371HOH0-0.005-0.01010.775-0.019-0.0190.0000.0000.0000.000
242A1372HOH00.0280.03638.882-0.001-0.0010.0000.0000.0000.000
243A1373HOH00.0180.00336.243-0.001-0.0010.0000.0000.0000.000
244A1374HOH00.0020.00423.1140.0000.0000.0000.0000.0000.000
245A1375HOH0-0.027-0.01423.3040.0010.0010.0000.0000.0000.000
246A1376HOH00.0300.01629.0080.0010.0010.0000.0000.0000.000
247A1378HOH0-0.039-0.01942.8900.0000.0000.0000.0000.0000.000
248A1380HOH0-0.011-0.00726.9250.0020.0020.0000.0000.0000.000
249A1381HOH0-0.0050.00534.2200.0000.0000.0000.0000.0000.000
250A1382HOH0-0.019-0.00739.0020.0010.0010.0000.0000.0000.000
251A1385HOH0-0.007-0.03835.590-0.001-0.0010.0000.0000.0000.000
252A1386HOH0-0.006-0.00315.3520.0030.0030.0000.0000.0000.000
253A1387HOH0-0.015-0.00731.3360.0000.0000.0000.0000.0000.000
254A1390HOH00.0000.00339.9630.0000.0000.0000.0000.0000.000
255A1391HOH0-0.002-0.01930.537-0.001-0.0010.0000.0000.0000.000
256A1392HOH00.0080.03134.4570.0010.0010.0000.0000.0000.000
257A1393HOH0-0.011-0.00941.5820.0000.0000.0000.0000.0000.000
258A1396HOH0-0.015-0.01436.083-0.001-0.0010.0000.0000.0000.000
259A1397HOH00.0100.00328.400-0.003-0.0030.0000.0000.0000.000
260A1398HOH00.0320.01022.1990.0060.0060.0000.0000.0000.000
261A1399HOH00.0210.01534.8880.0000.0000.0000.0000.0000.000
262A1401HOH00.0090.00218.047-0.006-0.0060.0000.0000.0000.000
263A1406HOH0-0.050-0.02440.6370.0000.0000.0000.0000.0000.000
264A1409HOH0-0.005-0.00425.0530.0030.0030.0000.0000.0000.000
265A1412HOH0-0.018-0.01627.540-0.002-0.0020.0000.0000.0000.000
266A1413HOH0-0.027-0.02628.126-0.001-0.0010.0000.0000.0000.000
267A1420HOH00.0190.01239.100-0.001-0.0010.0000.0000.0000.000
268A1423HOH0-0.006-0.00931.132-0.002-0.0020.0000.0000.0000.000
269A1424HOH0-0.026-0.01428.2260.0020.0020.0000.0000.0000.000
270A1425HOH00.0080.00431.3430.0000.0000.0000.0000.0000.000
271A1426HOH00.0100.00726.961-0.003-0.0030.0000.0000.0000.000
272A1427HOH00.002-0.00526.836-0.003-0.0030.0000.0000.0000.000
273A1428HOH00.0090.00427.480-0.003-0.0030.0000.0000.0000.000
274A1429HOH00.0340.01429.2260.0000.0000.0000.0000.0000.000
275A1430HOH00.0560.03830.2260.0010.0010.0000.0000.0000.000
276A1431HOH0-0.025-0.02133.898-0.001-0.0010.0000.0000.0000.000
277A1432HOH0-0.028-0.03929.4100.0010.0010.0000.0000.0000.000
278A1433HOH0-0.012-0.00735.410-0.001-0.0010.0000.0000.0000.000
279A1434HOH0-0.002-0.00129.2540.0000.0000.0000.0000.0000.000
280A1435HOH0-0.010-0.00339.0720.0000.0000.0000.0000.0000.000
281A1436HOH0-0.018-0.02437.1940.0000.0000.0000.0000.0000.000
282A1437HOH00.001-0.00334.2020.0000.0000.0000.0000.0000.000
283A1438HOH0-0.060-0.04521.1010.0030.0030.0000.0000.0000.000
284A1439HOH00.0180.00731.8230.0010.0010.0000.0000.0000.000
285A1440HOH0-0.046-0.03323.986-0.004-0.0040.0000.0000.0000.000
286A1441HOH0-0.025-0.01638.7780.0010.0010.0000.0000.0000.000
287A1442HOH00.0070.00530.2160.0000.0000.0000.0000.0000.000
288A1443HOH0-0.030-0.02424.5640.0030.0030.0000.0000.0000.000
289A1444HOH0-0.063-0.05025.4100.0010.0010.0000.0000.0000.000
290A1445HOH00.0010.00327.2110.0000.0000.0000.0000.0000.000
291A1447HOH00.0410.04038.1720.0000.0000.0000.0000.0000.000
292A1448HOH0-0.024-0.0185.7050.1630.1630.0000.0000.0000.000
293A1450HOH0-0.048-0.04424.9460.0010.0010.0000.0000.0000.000
294A1451HOH0-0.009-0.02238.3550.0010.0010.0000.0000.0000.000
295A1452HOH0-0.036-0.03119.0580.0060.0060.0000.0000.0000.000
296A1453HOH0-0.028-0.02113.906-0.007-0.0070.0000.0000.0000.000
297A1454HOH0-0.019-0.01438.1550.0000.0000.0000.0000.0000.000
298A1455HOH00.012-0.01617.3560.0020.0020.0000.0000.0000.000
299A1456HOH00.005-0.00232.8460.0000.0000.0000.0000.0000.000
300A1457HOH00.0150.01624.3150.0000.0000.0000.0000.0000.000
301A1458HOH00.0170.00030.349-0.001-0.0010.0000.0000.0000.000
302A1459HOH0-0.036-0.03039.3310.0010.0010.0000.0000.0000.000
303A1460HOH0-0.058-0.04129.024-0.002-0.0020.0000.0000.0000.000
304A1461HOH0-0.013-0.01928.0990.0020.0020.0000.0000.0000.000
305A1462HOH00.0060.00231.1050.0000.0000.0000.0000.0000.000
306A1463HOH00.0590.02312.684-0.015-0.0150.0000.0000.0000.000
307A1464HOH0-0.031-0.02737.8090.0010.0010.0000.0000.0000.000
308A1466HOH00.003-0.01926.8750.0000.0000.0000.0000.0000.000
309A1467HOH00.0080.00926.478-0.003-0.0030.0000.0000.0000.000
310A1468HOH00.0370.02744.8120.0000.0000.0000.0000.0000.000
311A1470HOH0-0.032-0.03230.320-0.002-0.0020.0000.0000.0000.000
312A1471HOH0-0.003-0.00328.3330.0020.0020.0000.0000.0000.000
313A1472HOH00.0020.0047.6090.0090.0090.0000.0000.0000.000
314A1473HOH0-0.029-0.0188.5520.0110.0110.0000.0000.0000.000
315A1475HOH0-0.030-0.01633.9110.0000.0000.0000.0000.0000.000
316A1476HOH0-0.012-0.00927.4430.0010.0010.0000.0000.0000.000
317A1478HOH00.0500.03236.478-0.002-0.0020.0000.0000.0000.000
318A1479HOH00.0160.01930.571-0.001-0.0010.0000.0000.0000.000
319A1481HOH0-0.0010.00933.0130.0000.0000.0000.0000.0000.000
320A1482HOH00.0420.04437.486-0.001-0.0010.0000.0000.0000.000
321A1483HOH00.0020.00736.1730.0010.0010.0000.0000.0000.000
322A1484HOH0-0.013-0.00240.1090.0010.0010.0000.0000.0000.000
323A1485HOH0-0.0140.00328.2760.0000.0000.0000.0000.0000.000
324A1488HOH0-0.021-0.02432.6490.0010.0010.0000.0000.0000.000
325A1490HOH00.0300.02523.0660.0020.0020.0000.0000.0000.000
326A1491HOH0-0.040-0.04823.760-0.004-0.0040.0000.0000.0000.000
327A1492HOH00.0600.04929.3230.0000.0000.0000.0000.0000.000
328A1493HOH0-0.044-0.03533.9920.0000.0000.0000.0000.0000.000
329A1495HOH0-0.015-0.01333.835-0.001-0.0010.0000.0000.0000.000
330A1496HOH00.0290.02035.163-0.002-0.0020.0000.0000.0000.000
331A1497HOH0-0.040-0.02827.1030.0010.0010.0000.0000.0000.000
332A1498HOH0-0.013-0.0097.945-0.015-0.0150.0000.0000.0000.000
333A1499HOH0-0.027-0.02011.816-0.019-0.0190.0000.0000.0000.000
334A1501HOH0-0.030-0.02326.6440.0000.0000.0000.0000.0000.000
335A1502HOH0-0.001-0.00332.6880.0020.0020.0000.0000.0000.000
336A1503HOH0-0.023-0.01419.5450.0060.0060.0000.0000.0000.000
337A1504HOH00.0190.00844.1560.0000.0000.0000.0000.0000.000
338A1506HOH00.0470.04222.762-0.002-0.0020.0000.0000.0000.000
339A1509HOH0-0.020-0.02226.349-0.002-0.0020.0000.0000.0000.000
340A1511HOH00.0070.01511.898-0.022-0.0220.0000.0000.0000.000
341A1512HOH0-0.052-0.02639.3930.0010.0010.0000.0000.0000.000
342A1513HOH0-0.069-0.06311.120-0.007-0.0070.0000.0000.0000.000
343A1516HOH0-0.129-0.09813.9300.0070.0070.0000.0000.0000.000
344A1520HOH00.0080.01928.575-0.001-0.0010.0000.0000.0000.000
345A1521HOH00.0190.02413.2390.0170.0170.0000.0000.0000.000
346A1522HOH0-0.009-0.01033.5050.0020.0020.0000.0000.0000.000
347A1523HOH0-0.068-0.05316.1590.0120.0120.0000.0000.0000.000
348A1525HOH00.0130.00226.672-0.002-0.0020.0000.0000.0000.000
349A1526HOH0-0.011-0.01810.9170.0310.0310.0000.0000.0000.000