FMODB

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

Last updated: 2024-07-23

All entries: 37450

Number of unique PDB entries: 7783

tag_button

FMODB ID: 6NK2Z

Calculation Name: 6XKI-A-MD433-85ns

Preferred Name:

Target Type:

Ligand Name: (3s,6z,8e,11s,15r)-15-amino-3-[(1e,3e,5e)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione

ligand 3-letter code: V6D

PDB ID: 6XKI

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: MD

Registration Date: 2023-09-19

Reference: Hironori Saito, Yuma Handa, Mingming Chen, Tilman Schneider-Poetsch, Yuichi Shichino, Mari Takahashi, Daniel Romo, Minoru Yoshida, Alois Frstner, Takuhiro Ito, Kaori Fukuzawa, Shintaro Iwasaki Pateamine A mediates RNA sequence-selective translation repression by anchoring eIF4A and DDX3 to GNG motifs, To be published.

DOI:


IFIE MAP

IFIE Diagram


Modeling method
Optimization AMBER14SB
Restraint OptAll(Heavy atoms were optimized with constraints.)
Protonation BaseStructure_original
Complement MOE:Structure Preparation
Water No
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Manual
Number of fragment 400
LigandCharge V6D=1
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -7645840.858348
FMO2-HF: Nuclear repulsion 7476486.977577
FMO2-HF: Total energy -169353.880771
FMO2-MP2: Total energy -169831.969558


3D Structure
Snapshot
 
Ligand structure

V6D

ligand structure
Ligand Interaction
ligand interaction
Ligand binding energy (frag 399-400 : frag 1-398)
"
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.
-286.442491-236.69458344.184352-20.694070-73.2381920.065408


Interactive mode: IFIE and PIEDA for fragment #399(:389:V6D)


Summations of interaction energy for fragment #399(:389:V6D)
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.
-231.185-216.5638.438-4.672-18.384-0.01
Interaction energy analysis for fragmet #399(:389:V6D)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 1 / q_Mulliken : 1.030 / q_NPA : 1.018
Distance from base fragment(s) [Å]
Dist
Interaction energy by IFIE and PIEDA
[kcal/mol]
| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >
Fragment charge [e]
FCHARGE q_Mulliken
q_NPA q(I=>J)
Residue
Res #    RES   
Sort
Graph Options
X Axis Label
Y Axis Max Y Axis Min
Display   
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].
8282ARG10.8660.9152.57746.56447.3010.676-0.293-1.1190.002
132132GLY00.0350.0332.6870.5190.0270.1840.1670.1420.000
133133ARG10.8410.8773.53731.87631.9760.0050.096-0.2010.000
135135PHE0-0.009-0.0105.3492.2142.250-0.001-0.002-0.0330.000
167167GLN00.0170.0125.076-1.745-1.662-0.001-0.005-0.0770.000
254254ARG10.9580.9544.20840.02340.152-0.001-0.005-0.1240.000
277277ASP-1-1.035-1.0034.420-48.055-47.816-0.001-0.018-0.2190.000
390384G-1-0.483-0.5794.325-35.837-35.498-0.001-0.031-0.3070.000
391385G0-0.311-0.2772.724-13.537-6.0952.886-2.383-7.945-0.017
392385G-1-0.475-0.5882.222-43.160-39.8543.232-2.412-4.1260.002
393386G0-0.369-0.3212.959-5.398-3.3661.332-0.794-2.5690.005
394386G-1-0.577-0.6563.074-46.168-45.9650.1291.019-1.350-0.002
395387G0-0.357-0.3054.996-7.048-6.6900.000-0.007-0.3510.000
398388G00.3510.3013.9750.0760.186-0.001-0.004-0.1050.000
11GLU0-0.136-0.08738.0060.5810.5810.0000.0000.0000.000
22ILE00.0180.01437.836-0.232-0.2320.0000.0000.0000.000
33VAL00.0620.03938.2850.1460.1460.0000.0000.0000.000
44ASP-1-0.924-0.96538.409-7.292-7.2920.0000.0000.0000.000
55SER00.004-0.05239.927-0.014-0.0140.0000.0000.0000.000
66PHE00.023-0.00832.920-0.058-0.0580.0000.0000.0000.000
77ASP-1-0.838-0.89137.717-7.132-7.1320.0000.0000.0000.000
88ASP-1-0.863-0.91940.575-6.756-6.7560.0000.0000.0000.000
99MET0-0.180-0.08735.053-0.107-0.1070.0000.0000.0000.000
1010ASN0-0.070-0.03737.340-0.022-0.0220.0000.0000.0000.000
1111LEU0-0.036-0.01033.267-0.102-0.1020.0000.0000.0000.000
1212SER00.0610.02834.6670.2150.2150.0000.0000.0000.000
1313GLU-1-0.867-0.93636.451-7.505-7.5050.0000.0000.0000.000
1414SER0-0.045-0.03535.5100.0390.0390.0000.0000.0000.000
1515LEU0-0.0030.00530.268-0.207-0.2070.0000.0000.0000.000
1616LEU0-0.022-0.00833.794-0.158-0.1580.0000.0000.0000.000
1717ARG10.9300.96736.3867.3687.3680.0000.0000.0000.000
1818GLY00.0380.03232.8380.0080.0080.0000.0000.0000.000
1919ILE0-0.010-0.01131.865-0.169-0.1690.0000.0000.0000.000
2020TYR0-0.013-0.01633.5150.0260.0260.0000.0000.0000.000
2121ALA0-0.016-0.00234.6940.0390.0390.0000.0000.0000.000
2222TYR0-0.064-0.02726.903-0.208-0.2080.0000.0000.0000.000
2323GLY00.0150.01232.492-0.129-0.1290.0000.0000.0000.000
2424PHE0-0.111-0.05330.1970.0230.0230.0000.0000.0000.000
2525GLU-1-0.902-0.95635.774-7.063-7.0630.0000.0000.0000.000
2626LYS10.9430.97137.7577.2727.2720.0000.0000.0000.000
2727PRO0-0.0230.01234.674-0.191-0.1910.0000.0000.0000.000
2828SER00.005-0.02231.1580.2080.2080.0000.0000.0000.000
2929ALA00.025-0.00134.3610.0280.0280.0000.0000.0000.000
3030ILE0-0.0110.00828.1790.0800.0800.0000.0000.0000.000
3131GLN00.0260.01729.4760.2770.2770.0000.0000.0000.000
3232GLN0-0.016-0.00331.8600.1360.1360.0000.0000.0000.000
3333ARG10.9180.94933.1458.1538.1530.0000.0000.0000.000
3434ALA00.000-0.00928.131-0.003-0.0030.0000.0000.0000.000
3535ILE00.0360.03629.242-0.180-0.1800.0000.0000.0000.000
3636LEU00.0370.01630.666-0.078-0.0780.0000.0000.0000.000
3737PRO0-0.055-0.03330.3280.0440.0440.0000.0000.0000.000
3838CYS0-0.0140.01325.718-0.151-0.1510.0000.0000.0000.000
3939ILE00.0840.04328.565-0.071-0.0710.0000.0000.0000.000
4040LYS10.8710.93230.9997.8417.8410.0000.0000.0000.000
4141GLY00.0450.03928.5650.1360.1360.0000.0000.0000.000
4242TYR0-0.046-0.02428.101-0.036-0.0360.0000.0000.0000.000
4343ASP-1-0.685-0.81424.210-10.884-10.8840.0000.0000.0000.000
4444VAL0-0.035-0.02324.6900.3660.3660.0000.0000.0000.000
4545ILE00.0090.00723.344-0.470-0.4700.0000.0000.0000.000
4646ALA0-0.011-0.02224.2610.4400.4400.0000.0000.0000.000
4747GLN0-0.0120.00324.928-0.173-0.1730.0000.0000.0000.000
4848ALA0-0.029-0.03425.5710.4340.4340.0000.0000.0000.000
4949GLN00.0740.04226.109-0.654-0.6540.0000.0000.0000.000
5050SER00.0060.00924.900-0.213-0.2130.0000.0000.0000.000
5151GLY00.0200.00726.3980.2830.2830.0000.0000.0000.000
5252THR0-0.058-0.03328.1810.1680.1680.0000.0000.0000.000
5353GLY00.0730.04927.3950.2160.2160.0000.0000.0000.000
5454LYS10.8280.89520.28713.43213.4320.0000.0000.0000.000
5555THR00.0240.00421.177-0.201-0.2010.0000.0000.0000.000
5656ALA00.0620.02823.300-0.020-0.0200.0000.0000.0000.000
5757THR0-0.031-0.01925.9610.3020.3020.0000.0000.0000.000
5858PHE00.0510.02619.3230.2470.2470.0000.0000.0000.000
5959ALA00.0070.01223.5340.0510.0510.0000.0000.0000.000
6060ILE00.0250.00924.4950.1430.1430.0000.0000.0000.000
6161SER0-0.020-0.03125.9950.3190.3190.0000.0000.0000.000
6262ILE0-0.0140.00021.0400.0800.0800.0000.0000.0000.000
6363LEU0-0.007-0.01225.4330.1810.1810.0000.0000.0000.000
6464GLN00.0380.02927.8950.1630.1630.0000.0000.0000.000
6565GLN0-0.095-0.06027.3820.3140.3140.0000.0000.0000.000
6666ILE0-0.063-0.02523.621-0.018-0.0180.0000.0000.0000.000
6767GLU-1-0.877-0.92727.740-8.488-8.4880.0000.0000.0000.000
6868LEU00.0510.00728.625-0.328-0.3280.0000.0000.0000.000
6969ASP-1-0.908-0.94530.315-8.544-8.5440.0000.0000.0000.000
7070LEU0-0.137-0.05625.9980.0230.0230.0000.0000.0000.000
7171LYS10.9570.97126.9409.1989.1980.0000.0000.0000.000
7272ALA00.024-0.00122.981-0.154-0.1540.0000.0000.0000.000
7373THR0-0.0070.00117.6750.0090.0090.0000.0000.0000.000
7474GLN0-0.051-0.03120.7390.0820.0820.0000.0000.0000.000
7575ALA00.0000.01020.3550.0700.0700.0000.0000.0000.000
7676LEU0-0.0050.00012.805-0.395-0.3950.0000.0000.0000.000
7777VAL00.000-0.00115.7940.2370.2370.0000.0000.0000.000
7878LEU0-0.025-0.0169.684-0.985-0.9850.0000.0000.0000.000
7979ALA00.0360.01611.4611.1631.1630.0000.0000.0000.000
8080PRO00.0540.0169.910-1.415-1.4150.0000.0000.0000.000
8181THR0-0.032-0.0147.927-1.884-1.8840.0000.0000.0000.000
8383GLU-1-0.727-0.8469.572-23.363-23.3630.0000.0000.0000.000
8484LEU0-0.018-0.00212.3521.4931.4930.0000.0000.0000.000
8585ALA00.0150.00412.1801.1651.1650.0000.0000.0000.000
8686GLN0-0.048-0.02613.8520.4840.4840.0000.0000.0000.000
8787GLN00.0030.01815.6060.7930.7930.0000.0000.0000.000
8888ILE00.010-0.00316.2010.8420.8420.0000.0000.0000.000
8989GLN00.0450.01617.8200.5700.5700.0000.0000.0000.000
9090LYS10.9050.95419.58812.76812.7680.0000.0000.0000.000
9191VAL0-0.0130.00222.2890.5380.5380.0000.0000.0000.000
9292VAL00.019-0.00120.8310.4690.4690.0000.0000.0000.000
9393MET0-0.0260.00122.7280.3380.3380.0000.0000.0000.000
9494ALA0-0.0130.00725.3010.3500.3500.0000.0000.0000.000
9595LEU0-0.023-0.00326.1740.3520.3520.0000.0000.0000.000
9696GLY00.028-0.00227.7330.3390.3390.0000.0000.0000.000
9797ASP-1-0.959-0.97429.136-9.256-9.2560.0000.0000.0000.000
9898TYR0-0.001-0.01731.1910.3200.3200.0000.0000.0000.000
9999MET0-0.066-0.02230.2860.1920.1920.0000.0000.0000.000
100100GLY00.0100.01830.3220.0420.0420.0000.0000.0000.000
101101ALA0-0.034-0.01826.758-0.168-0.1680.0000.0000.0000.000
102102SER0-0.044-0.04024.345-0.462-0.4620.0000.0000.0000.000
103103CYS0-0.027-0.03019.451-0.313-0.3130.0000.0000.0000.000
104104HIS0-0.019-0.04015.2130.9030.9030.0000.0000.0000.000
105105ALA00.0100.00814.364-0.150-0.1500.0000.0000.0000.000
106106CYS0-0.0480.00010.810-0.448-0.4480.0000.0000.0000.000
107107ILE0-0.011-0.0079.251-0.999-0.9990.0000.0000.0000.000
108108GLY00.0230.0105.4200.0970.0970.0000.0000.0000.000
109109GLY00.0140.0065.2411.6181.6180.0000.0000.0000.000
110110THR0-0.0130.0026.1061.4411.4410.0000.0000.0000.000
111111ASN00.0410.0159.4140.0150.0150.0000.0000.0000.000
112112VAL00.0660.03810.4591.5111.5110.0000.0000.0000.000
113113ARG10.9150.96312.21416.43616.4360.0000.0000.0000.000
114114ALA00.024-0.00414.9601.0641.0640.0000.0000.0000.000
115115GLU-1-0.783-0.86211.768-21.039-21.0390.0000.0000.0000.000
116116VAL00.003-0.01414.8740.9610.9610.0000.0000.0000.000
117117GLN0-0.044-0.01517.0940.4980.4980.0000.0000.0000.000
118118LYS10.9640.98717.99016.14816.1480.0000.0000.0000.000
119119LEU0-0.003-0.00414.7350.5300.5300.0000.0000.0000.000
120120GLN0-0.008-0.01319.3610.8770.8770.0000.0000.0000.000
121121MET0-0.116-0.05122.3570.3970.3970.0000.0000.0000.000
122122GLU-1-0.864-0.89322.439-11.066-11.0660.0000.0000.0000.000
123123ALA0-0.041-0.01022.4320.4060.4060.0000.0000.0000.000
124124PRO0-0.0180.01419.4880.2700.2700.0000.0000.0000.000
125125HIS00.0640.04321.370-0.645-0.6450.0000.0000.0000.000
126126ILE0-0.025-0.01319.449-0.076-0.0760.0000.0000.0000.000
127127ILE0-0.007-0.00813.899-0.320-0.3200.0000.0000.0000.000
128128VAL00.0060.01414.5540.1510.1510.0000.0000.0000.000
129129GLY00.020-0.00111.181-0.248-0.2480.0000.0000.0000.000
130130THR0-0.005-0.0266.2321.2511.2510.0000.0000.0000.000
131131PRO00.0340.0065.4750.0470.0470.0000.0000.0000.000
134134VAL00.0210.0076.7072.4102.4100.0000.0000.0000.000
136136ASP-1-0.785-0.8746.736-25.216-25.2160.0000.0000.0000.000
137137MET0-0.036-0.0188.2152.4122.4120.0000.0000.0000.000
138138LEU0-0.0150.00010.4171.5731.5730.0000.0000.0000.000
139139ASN0-0.053-0.01610.5512.1392.1390.0000.0000.0000.000
140140ARG10.7680.86610.13825.15425.1540.0000.0000.0000.000
141141ARG10.9060.95214.29414.54814.5480.0000.0000.0000.000
142142TYR00.002-0.00316.5200.6880.6880.0000.0000.0000.000
143143LEU00.0150.02113.3280.6330.6330.0000.0000.0000.000
144144SER00.001-0.01016.9460.0640.0640.0000.0000.0000.000
145145PRO00.032-0.00117.9060.1970.1970.0000.0000.0000.000
146146LYS10.8910.95419.76910.39210.3920.0000.0000.0000.000
147147TYR00.014-0.00321.7450.3700.3700.0000.0000.0000.000
148148ILE0-0.0100.01116.3140.1530.1530.0000.0000.0000.000
149149LYS10.9760.99020.52410.10210.1020.0000.0000.0000.000
150150MET0-0.0240.00321.1130.2260.2260.0000.0000.0000.000
151151PHE00.0220.00412.572-0.494-0.4940.0000.0000.0000.000
152152VAL00.002-0.00317.0780.4420.4420.0000.0000.0000.000
153153LEU00.0050.00213.062-0.767-0.7670.0000.0000.0000.000
154154ASP-1-0.795-0.89315.515-13.404-13.4040.0000.0000.0000.000
155155GLU-1-0.845-0.94015.141-15.472-15.4720.0000.0000.0000.000
156156ALA00.003-0.00515.880-0.545-0.5450.0000.0000.0000.000
157157ASP-1-0.755-0.83116.271-14.448-14.4480.0000.0000.0000.000
158158GLU-1-0.858-0.92412.780-17.887-17.8870.0000.0000.0000.000
159159MET0-0.0480.0009.744-1.254-1.2540.0000.0000.0000.000
160160LEU0-0.025-0.02112.338-0.393-0.3930.0000.0000.0000.000
161161SER00.0370.01212.8810.4250.4250.0000.0000.0000.000
162162ARG10.7790.86013.04617.00717.0070.0000.0000.0000.000
163163GLY00.1030.07610.309-0.572-0.5720.0000.0000.0000.000
164164PHE0-0.051-0.0276.573-2.465-2.4650.0000.0000.0000.000
165165LYS10.9360.9739.61715.44215.4420.0000.0000.0000.000
166166ASP-1-0.892-0.9459.941-17.407-17.4070.0000.0000.0000.000
168168ILE0-0.006-0.0097.3730.3130.3130.0000.0000.0000.000
169169TYR0-0.029-0.01410.0861.3871.3870.0000.0000.0000.000
170170ASP-1-0.865-0.9298.684-19.034-19.0340.0000.0000.0000.000
171171ILE0-0.082-0.0466.7470.5770.5770.0000.0000.0000.000
172172PHE0-0.030-0.01810.4111.0401.0400.0000.0000.0000.000
173173GLN0-0.014-0.00713.7540.3830.3830.0000.0000.0000.000
174174LYS10.9080.97011.60517.79117.7910.0000.0000.0000.000
175175LEU0-0.024-0.00214.3250.4230.4230.0000.0000.0000.000
176176ASN00.0180.01216.6200.4100.4100.0000.0000.0000.000
177177SER00.0530.03520.4360.0780.0780.0000.0000.0000.000
178178ASN0-0.082-0.03421.7970.0040.0040.0000.0000.0000.000
179179THR00.006-0.00718.7460.1020.1020.0000.0000.0000.000
180180GLN0-0.051-0.02622.003-0.158-0.1580.0000.0000.0000.000
181181VAL0-0.001-0.00118.822-0.497-0.4970.0000.0000.0000.000
182182VAL0-0.019-0.01620.3080.5160.5160.0000.0000.0000.000
183183LEU0-0.0010.00617.874-0.637-0.6370.0000.0000.0000.000
184184LEU00.0110.00519.6190.6410.6410.0000.0000.0000.000
185185SER0-0.026-0.03819.529-0.668-0.6680.0000.0000.0000.000
186186ALA00.0400.03421.4350.5150.5150.0000.0000.0000.000
187187THR0-0.043-0.02621.1410.4620.4620.0000.0000.0000.000
188188MET00.004-0.01121.867-0.530-0.5300.0000.0000.0000.000
189189PRO00.0370.02721.5770.5050.5050.0000.0000.0000.000
190190SER0-0.017-0.01924.310-0.168-0.1680.0000.0000.0000.000
191191ASP-1-0.830-0.90622.783-10.964-10.9640.0000.0000.0000.000
192192VAL0-0.030-0.01819.065-0.308-0.3080.0000.0000.0000.000
193193LEU0-0.034-0.02821.253-0.052-0.0520.0000.0000.0000.000
194194GLU-1-0.844-0.89623.546-9.900-9.9000.0000.0000.0000.000
195195VAL0-0.040-0.02616.992-0.013-0.0130.0000.0000.0000.000
196196THR00.0490.01219.762-0.169-0.1690.0000.0000.0000.000
197197LYS10.8200.90921.0669.9679.9670.0000.0000.0000.000
198198LYS10.9180.96917.97713.51313.5130.0000.0000.0000.000
199199PHE0-0.016-0.00213.991-0.209-0.2090.0000.0000.0000.000
200200MET0-0.075-0.02619.8240.1390.1390.0000.0000.0000.000
201201ARG10.7490.83723.16410.99410.9940.0000.0000.0000.000
202202ASP-1-0.914-0.94926.716-8.548-8.5480.0000.0000.0000.000
203203PRO0-0.0070.01425.2330.1210.1210.0000.0000.0000.000
204204ILE00.0250.00527.6450.2860.2860.0000.0000.0000.000
205205ARG10.8440.91128.2649.0339.0330.0000.0000.0000.000
206206ILE0-0.007-0.00228.7290.3250.3250.0000.0000.0000.000
207207LEU0-0.013-0.00427.240-0.304-0.3040.0000.0000.0000.000
208208VAL0-0.007-0.00929.2450.3330.3330.0000.0000.0000.000
209209LYS10.9480.97829.9117.7977.7970.0000.0000.0000.000
210210LYS10.8410.90729.1099.0479.0470.0000.0000.0000.000
211211GLU-1-0.803-0.90630.349-8.870-8.8700.0000.0000.0000.000
212212GLU-1-0.964-0.97332.460-8.183-8.1830.0000.0000.0000.000
213213LEU0-0.055-0.02826.462-0.051-0.0510.0000.0000.0000.000
214214THR00.0330.02629.204-0.256-0.2560.0000.0000.0000.000
215215LEU0-0.024-0.01326.2410.1210.1210.0000.0000.0000.000
216216GLU-1-0.904-0.94630.903-8.016-8.0160.0000.0000.0000.000
217217GLY0-0.044-0.01633.3510.1680.1680.0000.0000.0000.000
218218ILE0-0.063-0.03927.9430.0260.0260.0000.0000.0000.000
219219ARG10.8350.91032.0688.5498.5490.0000.0000.0000.000
220220GLN00.0030.01030.550-0.553-0.5530.0000.0000.0000.000
221221PHE00.0460.01232.0940.3020.3020.0000.0000.0000.000
222222TYR0-0.034-0.01931.732-0.411-0.4110.0000.0000.0000.000
223223ILE00.0440.02331.7580.2640.2640.0000.0000.0000.000
224224ASN00.0150.00032.996-0.426-0.4260.0000.0000.0000.000
225225VAL00.0210.01530.6870.1590.1590.0000.0000.0000.000
226226GLU-1-0.909-0.93233.583-7.984-7.9840.0000.0000.0000.000
227227ARG10.9000.93031.5018.6898.6890.0000.0000.0000.000
228228GLU-1-0.752-0.86024.254-12.186-12.1860.0000.0000.0000.000
229229GLU-1-0.977-0.99727.121-10.307-10.3070.0000.0000.0000.000
230230TRP00.0130.00728.166-0.067-0.0670.0000.0000.0000.000
231231LYS10.8200.89923.77012.21512.2150.0000.0000.0000.000
232232LEU0-0.017-0.00525.258-0.122-0.1220.0000.0000.0000.000
233233ASP-1-0.895-0.95327.864-9.517-9.5170.0000.0000.0000.000
234234THR00.0490.01431.2140.2130.2130.0000.0000.0000.000
235235LEU0-0.048-0.02124.9080.0340.0340.0000.0000.0000.000
236236CYS0-0.097-0.05929.322-0.099-0.0990.0000.0000.0000.000
237237ASP-1-0.876-0.91631.247-8.491-8.4910.0000.0000.0000.000
238238LEU00.013-0.00729.0980.0580.0580.0000.0000.0000.000
239239TYR0-0.003-0.01827.1360.0030.0030.0000.0000.0000.000
240240GLU-1-0.938-0.95631.368-8.326-8.3260.0000.0000.0000.000
241241THR0-0.051-0.03831.6410.0190.0190.0000.0000.0000.000
242242LEU0-0.049-0.02826.868-0.094-0.0940.0000.0000.0000.000
243243THR00.0090.01329.996-0.153-0.1530.0000.0000.0000.000
244244ILE0-0.041-0.02832.8440.0850.0850.0000.0000.0000.000
245245THR0-0.052-0.02529.8640.0580.0580.0000.0000.0000.000
246246GLN0-0.061-0.01023.5840.2570.2570.0000.0000.0000.000
247247ALA00.013-0.00425.6640.1370.1370.0000.0000.0000.000
248248VAL0-0.029-0.01319.320-0.395-0.3950.0000.0000.0000.000
249249ILE00.0180.01121.0630.4250.4250.0000.0000.0000.000
250250PHE00.0150.00516.618-0.717-0.7170.0000.0000.0000.000
251251ILE0-0.027-0.02016.1910.6950.6950.0000.0000.0000.000
252252ASN00.021-0.00116.479-0.898-0.8980.0000.0000.0000.000
253253THR0-0.0260.01013.743-0.667-0.6670.0000.0000.0000.000
255255ARG10.8780.93511.98321.24021.2400.0000.0000.0000.000
256256LYS10.8350.90514.20814.50614.5060.0000.0000.0000.000
257257VAL00.0700.03514.1590.8080.8080.0000.0000.0000.000
258258ASP-1-0.816-0.87812.761-21.266-21.2660.0000.0000.0000.000
259259TRP0-0.041-0.02516.0790.8650.8650.0000.0000.0000.000
260260LEU0-0.0090.00219.1710.7390.7390.0000.0000.0000.000
261261THR0-0.016-0.03117.8240.5300.5300.0000.0000.0000.000
262262GLU-1-0.971-0.98219.999-12.251-12.2510.0000.0000.0000.000
263263LYS10.9390.97821.57612.83612.8360.0000.0000.0000.000
264264MET0-0.020-0.02223.6260.5910.5910.0000.0000.0000.000
265265HIS0-0.0110.00522.7630.2720.2720.0000.0000.0000.000
266266ALA0-0.016-0.00524.8390.3780.3780.0000.0000.0000.000
267267ARG10.8600.93527.32310.62410.6240.0000.0000.0000.000
268268ASP-1-0.896-0.94429.639-9.214-9.2140.0000.0000.0000.000
269269PHE0-0.044-0.01227.4630.0580.0580.0000.0000.0000.000
270270THR0-0.013-0.00225.991-0.385-0.3850.0000.0000.0000.000
271271VAL0-0.001-0.00521.4560.0650.0650.0000.0000.0000.000
272272SER0-0.0080.00118.500-0.531-0.5310.0000.0000.0000.000
273273ALA00.0250.00415.5880.3380.3380.0000.0000.0000.000
274274MET0-0.033-0.01811.691-1.298-1.2980.0000.0000.0000.000
275275HIS0-0.008-0.0359.618-1.258-1.2580.0000.0000.0000.000
276276GLY00.012-0.0235.918-0.567-0.5670.0000.0000.0000.000
278278MET0-0.0170.0255.802-0.385-0.3850.0000.0000.0000.000
279279ASP-1-0.852-0.9306.187-40.403-40.4030.0000.0000.0000.000
280280GLN0-0.029-0.0367.214-0.120-0.1200.0000.0000.0000.000
281281LYS10.8680.9288.79424.94424.9440.0000.0000.0000.000
282282GLU-1-0.872-0.92311.009-19.361-19.3610.0000.0000.0000.000
283283ARG10.7820.8405.33935.13135.1310.0000.0000.0000.000
284284ASP-1-0.774-0.87011.863-16.405-16.4050.0000.0000.0000.000
285285VAL00.000-0.00314.1771.3471.3470.0000.0000.0000.000
286286ILE00.0080.01013.1681.0881.0880.0000.0000.0000.000
287287MET0-0.0100.00215.5191.3691.3690.0000.0000.0000.000
288288ARG10.7850.86717.27216.68516.6850.0000.0000.0000.000
289289GLU-1-0.798-0.89919.875-11.999-11.9990.0000.0000.0000.000
290290PHE0-0.0040.01819.9920.6060.6060.0000.0000.0000.000
291291ARG10.8270.89117.85715.24015.2400.0000.0000.0000.000
292292SER0-0.039-0.01423.0550.3190.3190.0000.0000.0000.000
293293GLY0-0.027-0.00125.2160.4600.4600.0000.0000.0000.000
294294SER0-0.052-0.02624.8100.4690.4690.0000.0000.0000.000
295295SER0-0.025-0.00321.1490.1910.1910.0000.0000.0000.000
296296ARG10.9230.94724.1579.9169.9160.0000.0000.0000.000
297297VAL00.0540.02524.1050.1020.1020.0000.0000.0000.000
298298LEU0-0.0200.00916.569-0.259-0.2590.0000.0000.0000.000
299299ILE00.0270.00917.3730.2800.2800.0000.0000.0000.000
300300THR0-0.033-0.03814.624-1.183-1.1830.0000.0000.0000.000
301301THR00.0370.01010.6961.1261.1260.0000.0000.0000.000
302302ASP-1-0.785-0.88913.174-16.615-16.6150.0000.0000.0000.000
303303LEU0-0.0060.0228.2110.2250.2250.0000.0000.0000.000
304304LEU0-0.019-0.01811.2070.3880.3880.0000.0000.0000.000
305305ALA00.0190.01214.4521.1961.1960.0000.0000.0000.000
306306ARG10.8120.89514.86316.31116.3110.0000.0000.0000.000
307307GLY00.0430.02716.341-0.474-0.4740.0000.0000.0000.000
308308ILE0-0.075-0.04515.1220.6280.6280.0000.0000.0000.000
309309ASP-1-0.934-0.96718.710-11.156-11.1560.0000.0000.0000.000
310310VAL00.001-0.00120.746-0.151-0.1510.0000.0000.0000.000
311311GLN00.0730.03323.4350.4320.4320.0000.0000.0000.000
312312GLN00.001-0.03125.4720.3900.3900.0000.0000.0000.000
313313VAL0-0.0040.01823.3780.1580.1580.0000.0000.0000.000
314314SER0-0.0050.00126.8190.0930.0930.0000.0000.0000.000
315315LEU00.0260.01328.1160.0270.0270.0000.0000.0000.000
316316VAL0-0.008-0.00623.294-0.452-0.4520.0000.0000.0000.000
317317ILE00.0320.02024.4610.4220.4220.0000.0000.0000.000
318318ASN0-0.017-0.00722.546-1.202-1.2020.0000.0000.0000.000
319319TYR00.0600.02422.1420.5010.5010.0000.0000.0000.000
320320ASP-1-0.761-0.86519.876-13.858-13.8580.0000.0000.0000.000
321321LEU00.0260.01122.402-0.188-0.1880.0000.0000.0000.000
322322PRO0-0.0180.02019.785-0.253-0.2530.0000.0000.0000.000
323323THR00.017-0.01520.5370.4220.4220.0000.0000.0000.000
324324ASN0-0.034-0.02517.6770.4540.4540.0000.0000.0000.000
325325ARG10.9860.99220.88911.42211.4220.0000.0000.0000.000
326326GLU-1-0.873-0.93120.900-12.455-12.4550.0000.0000.0000.000
327327ASN0-0.049-0.04016.7820.5330.5330.0000.0000.0000.000
328328TYR00.0180.00120.012-0.238-0.2380.0000.0000.0000.000
329329ILE00.0160.00823.1010.0430.0430.0000.0000.0000.000
330330HIS0-0.069-0.03919.1420.0150.0150.0000.0000.0000.000
331331ARG10.8170.88317.39715.04315.0430.0000.0000.0000.000
332332ILE00.0320.00820.8370.0570.0570.0000.0000.0000.000
333333GLY00.0240.02523.5010.3300.3300.0000.0000.0000.000
334334ARG10.7520.87018.68013.87013.8700.0000.0000.0000.000
335335GLY00.0090.01122.7610.0780.0780.0000.0000.0000.000
336336GLY0-0.007-0.01426.4640.0670.0670.0000.0000.0000.000
337337ARG10.8150.93923.77111.68711.6870.0000.0000.0000.000
338338PHE0-0.015-0.02328.6550.2710.2710.0000.0000.0000.000
339339GLY00.0240.01631.1840.1840.1840.0000.0000.0000.000
340340ARG10.8130.91831.1179.7609.7600.0000.0000.0000.000
341341LYS10.9800.99032.8027.5797.5790.0000.0000.0000.000
342342GLY00.0980.05130.5670.0280.0280.0000.0000.0000.000
343343VAL0-0.047-0.00230.4320.2910.2910.0000.0000.0000.000
344344ALA00.0220.00927.867-0.397-0.3970.0000.0000.0000.000
345345ILE00.0180.01628.5050.2910.2910.0000.0000.0000.000
346346ASN0-0.008-0.01327.302-0.877-0.8770.0000.0000.0000.000
347347MET0-0.0070.00027.1830.2610.2610.0000.0000.0000.000
348348VAL0-0.0220.00128.265-0.266-0.2660.0000.0000.0000.000
349349THR0-0.034-0.03728.4820.3110.3110.0000.0000.0000.000
350350GLU-1-0.823-0.93231.126-8.328-8.3280.0000.0000.0000.000
351351GLU-1-0.938-0.96529.424-9.298-9.2980.0000.0000.0000.000
352352ASP-1-0.867-0.90327.016-11.111-11.1110.0000.0000.0000.000
353353LYS10.8430.91729.5568.3778.3770.0000.0000.0000.000
354354ARG10.8460.92031.5199.2119.2110.0000.0000.0000.000
355355THR00.0450.02025.5420.0970.0970.0000.0000.0000.000
356356LEU00.0260.01828.909-0.134-0.1340.0000.0000.0000.000
357357ARG10.8870.93830.5948.3418.3410.0000.0000.0000.000
358358ASP-1-0.856-0.91529.080-9.725-9.7250.0000.0000.0000.000
359359ILE0-0.018-0.01225.475-0.036-0.0360.0000.0000.0000.000
360360GLU-1-0.819-0.90229.389-8.452-8.4520.0000.0000.0000.000
361361THR0-0.109-0.07432.9580.1780.1780.0000.0000.0000.000
362362PHE0-0.047-0.01026.2270.1090.1090.0000.0000.0000.000
363363TYR0-0.001-0.04924.7110.0020.0020.0000.0000.0000.000
364364ASN0-0.045-0.00931.4630.2290.2290.0000.0000.0000.000
365365THR0-0.0200.00331.5850.0630.0630.0000.0000.0000.000
366366SER0-0.060-0.05635.0070.0870.0870.0000.0000.0000.000
367367ILE0-0.025-0.00730.847-0.191-0.1910.0000.0000.0000.000
368368GLU-1-0.827-0.87635.086-7.776-7.7760.0000.0000.0000.000
369369GLU-1-0.947-0.98236.294-8.045-8.0450.0000.0000.0000.000
370370MET0-0.069-0.02834.6000.0080.0080.0000.0000.0000.000
371371PRO0-0.0170.00137.2920.1410.1410.0000.0000.0000.000
372372LEU00.038-0.00538.859-0.137-0.1370.0000.0000.0000.000
373373ASN0-0.057-0.02939.701-0.152-0.1520.0000.0000.0000.000
374374VAL00.017-0.00135.2870.0460.0460.0000.0000.0000.000
375375ALA00.0410.01436.882-0.080-0.0800.0000.0000.0000.000
376376ASP-1-0.879-0.92937.908-7.254-7.2540.0000.0000.0000.000
377377LEU0-0.116-0.05038.2690.1310.1310.0000.0000.0000.000
378378ILE-1-0.966-0.96833.117-8.429-8.4290.0000.0000.0000.000
379379A0-0.358-0.29721.007-0.046-0.0460.0000.0000.0000.000
380379A-1-0.550-0.63516.550-15.148-15.1480.0000.0000.0000.000
381380G0-0.365-0.31318.317-0.319-0.3190.0000.0000.0000.000
382380G-1-0.517-0.62214.456-17.847-17.8470.0000.0000.0000.000
383381A0-0.338-0.27815.9660.0340.0340.0000.0000.0000.000
384381A-1-0.601-0.67112.746-20.477-20.4770.0000.0000.0000.000
385382G0-0.358-0.30613.287-0.897-0.8970.0000.0000.0000.000
386382G-1-0.567-0.69710.869-22.811-22.8110.0000.0000.0000.000
387383A0-0.328-0.2889.033-0.385-0.3850.0000.0000.0000.000
388383A-1-0.466-0.5896.322-29.047-29.0470.0000.0000.0000.000
389384G0-0.377-0.3246.263-3.272-3.2720.0000.0000.0000.000
396387G-1-0.568-0.6867.321-23.464-23.4640.0000.0000.0000.000
397388G0-0.390-0.3166.9233.6163.6160.0000.0000.0000.000