Hello,
Thank you for your help in advance. I am not sure what my error inputting the data is. I have tried uploading a pdb file, I have also pasted the pdb from PEP-FOLD3 directly into the input prompt. I continue to receive this error message.
[00:00:00] 1/8: Verifying input files
[00:00:00] Error! Backbone atoms are missing in your input PDB: ARG__14_
In case it helps, I am copying the input data below for your convenience. Thank you again.
Best,
Nisar
REMARK GENERATED BY TRJCONV
TITLE Protein t= 0.00000
REMARK THIS IS A SIMULATION BOX
CRYST1 65.823 65.823 65.823 90.00 90.00 90.00 P 1 1
HEADER PEP-FOLD PREDICTION
HEADER PEP-FOLD PREDICTION
HEADER PEPFOLD-00050_bestene1-mc.pdb
REMARK Component boundaries: 0: 1 14
REMARK SA Trajectory: SKHVWWACCNL
REMARK eCACA eHb ePhiPhi eVdWBBBB eVdWBBSC eVdWSCSC Total
REMARK -0.796 -3.452 0.104 -0.220 0.114 -10.512 -14.762
REMARK sOPEP Energy: -14.7617
ATOM 1 N ARG 1 37.520 40.020 29.810 1.00 0.00 N
ATOM 2 CA ARG 1 36.420 40.890 30.300 1.00 0.00 C
ATOM 3 CB ARG 1 35.150 40.490 29.530 1.00 0.00 C
ATOM 4 CG ARG 1 33.850 41.240 29.900 1.00 0.00 C
ATOM 5 CD ARG 1 32.650 40.660 29.140 1.00 0.00 C
ATOM 6 NE ARG 1 31.370 41.210 29.630 1.00 0.00 N
ATOM 7 CZ ARG 1 30.150 40.900 29.160 1.00 0.00 C
ATOM 8 NH1 ARG 1 29.980 40.010 28.170 1.00 0.00 N
ATOM 9 NH2 ARG 1 29.070 41.530 29.630 1.00 0.00 N
ATOM 10 C ARG 1 36.260 40.600 31.800 1.00 0.00 C
ATOM 11 O ARG 1 36.610 39.480 32.180 1.00 0.00 O
ATOM 12 N ASN 2 35.940 41.590 32.630 1.00 0.00 N
ATOM 13 CA ASN 2 35.620 41.330 34.050 1.00 0.00 C
ATOM 14 CB ASN 2 35.630 42.610 34.890 1.00 0.00 C
ATOM 15 CG ASN 2 35.610 42.320 36.400 1.00 0.00 C
ATOM 16 OD1 ASN 2 35.300 41.230 36.870 1.00 0.00 O
ATOM 17 ND2 ASN 2 36.010 43.260 37.220 1.00 0.00 N
ATOM 18 C ASN 2 34.260 40.620 34.170 1.00 0.00 C
ATOM 19 O ASN 2 33.290 41.080 33.560 1.00 0.00 O
ATOM 20 N ILE 3 34.370 39.350 34.560 1.00 0.00 N
ATOM 21 CA ILE 3 33.240 38.410 34.740 1.00 0.00 C
ATOM 22 CB ILE 3 33.140 37.430 33.550 1.00 0.00 C
ATOM 23 CG1 ILE 3 33.190 38.100 32.170 1.00 0.00 C
ATOM 24 CG2 ILE 3 31.840 36.650 33.640 1.00 0.00 C
ATOM 25 CD ILE 3 33.420 37.100 31.040 1.00 0.00 C
ATOM 26 C ILE 3 33.490 37.610 36.030 1.00 0.00 C
ATOM 27 O ILE 3 34.630 37.250 36.330 1.00 0.00 O
ATOM 28 N THR 4 32.420 37.360 36.790 1.00 0.00 N
ATOM 29 CA THR 4 32.380 36.530 38.020 1.00 0.00 C
ATOM 30 CB THR 4 30.910 36.410 38.470 1.00 0.00 C
ATOM 31 OG1 THR 4 30.220 37.650 38.240 1.00 0.00 O
ATOM 32 CG2 THR 4 30.770 36.000 39.940 1.00 0.00 C
ATOM 33 C THR 4 32.910 35.100 37.760 1.00 0.00 C
ATOM 34 O THR 4 32.510 34.500 36.760 1.00 0.00 O
ATOM 35 N PRO 5 33.680 34.510 38.700 1.00 0.00 N
ATOM 36 CA PRO 5 34.210 33.130 38.600 1.00 0.00 C
ATOM 37 CB PRO 5 34.750 32.830 39.990 1.00 0.00 C
ATOM 38 CG PRO 5 35.320 34.190 40.400 1.00 0.00 C
ATOM 39 CD PRO 5 34.290 35.180 39.860 1.00 0.00 C
ATOM 40 C PRO 5 33.250 32.040 38.110 1.00 0.00 C
ATOM 41 O PRO 5 33.590 31.350 37.150 1.00 0.00 O
ATOM 42 N ILE 6 32.020 32.010 38.630 1.00 0.00 N
ATOM 43 CA ILE 6 30.950 31.080 38.170 1.00 0.00 C
ATOM 44 CB ILE 6 29.650 31.310 38.960 1.00 0.00 C
ATOM 45 CG1 ILE 6 29.900 31.140 40.470 1.00 0.00 C
ATOM 46 CG2 ILE 6 28.540 30.350 38.510 1.00 0.00 C
ATOM 47 CD ILE 6 28.720 31.600 41.320 1.00 0.00 C
ATOM 48 C ILE 6 30.710 31.150 36.640 1.00 0.00 C
ATOM 49 O ILE 6 31.000 30.190 35.930 1.00 0.00 O
ATOM 50 N TRP 7 30.350 32.340 36.150 1.00 0.00 N
ATOM 51 CA TRP 7 30.180 32.610 34.710 1.00 0.00 C
ATOM 52 CB TRP 7 29.710 34.040 34.450 1.00 0.00 C
ATOM 53 CG TRP 7 28.320 34.360 34.990 1.00 0.00 C
ATOM 54 CD1 TRP 7 28.040 35.180 36.000 1.00 0.00 C
ATOM 55 CD2 TRP 7 27.120 34.030 34.380 1.00 0.00 C
ATOM 56 NE1 TRP 7 26.720 35.360 36.080 1.00 0.00 N
ATOM 57 CE2 TRP 7 26.120 34.680 35.100 1.00 0.00 C
ATOM 58 CE3 TRP 7 26.790 33.280 33.260 1.00 0.00 C
ATOM 59 CZ2 TRP 7 24.800 34.560 34.710 1.00 0.00 C
ATOM 60 CZ3 TRP 7 25.460 33.160 32.870 1.00 0.00 C
ATOM 61 CH2 TRP 7 24.470 33.800 33.590 1.00 0.00 C
ATOM 62 C TRP 7 31.440 32.340 33.860 1.00 0.00 C
ATOM 63 O TRP 7 31.310 31.830 32.750 1.00 0.00 O
ATOM 64 N ASN 8 32.620 32.630 34.400 1.00 0.00 N
ATOM 65 CA ASN 8 33.900 32.220 33.760 1.00 0.00 C
ATOM 66 CB ASN 8 35.150 32.750 34.480 1.00 0.00 C
ATOM 67 CG ASN 8 35.430 34.230 34.240 1.00 0.00 C
ATOM 68 OD1 ASN 8 35.100 34.840 33.240 1.00 0.00 O
ATOM 69 ND2 ASN 8 36.160 34.830 35.150 1.00 0.00 N
ATOM 70 C ASN 8 34.020 30.700 33.560 1.00 0.00 C
ATOM 71 O ASN 8 33.870 30.230 32.440 1.00 0.00 O
ATOM 72 N CYS 9 33.970 29.970 34.670 1.00 0.00 N
ATOM 73 CA CYS 9 34.060 28.480 34.700 1.00 0.00 C
ATOM 74 CB CYS 9 33.990 27.970 36.150 1.00 0.00 C
ATOM 75 SG CYS 9 35.290 28.640 37.240 1.00 0.00 S
ATOM 76 C CYS 9 32.980 27.740 33.890 1.00 0.00 C
ATOM 77 O CYS 9 33.130 26.540 33.650 1.00 0.00 O
ATOM 78 N PHE 10 31.830 28.390 33.710 1.00 0.00 N
ATOM 79 CA PHE 10 30.730 27.870 32.870 1.00 0.00 C
ATOM 80 CB PHE 10 29.420 28.220 33.600 1.00 0.00 C
ATOM 81 CG PHE 10 28.170 27.560 33.000 1.00 0.00 C
ATOM 82 CD1 PHE 10 27.900 26.220 33.220 1.00 0.00 C
ATOM 83 CD2 PHE 10 27.300 28.320 32.220 1.00 0.00 C
ATOM 84 CE1 PHE 10 26.790 25.620 32.630 1.00 0.00 C
ATOM 85 CE2 PHE 10 26.200 27.730 31.620 1.00 0.00 C
ATOM 86 CZ PHE 10 25.940 26.380 31.820 1.00 0.00 C
ATOM 87 C PHE 10 30.720 28.320 31.390 1.00 0.00 C
ATOM 88 O PHE 10 30.440 27.500 30.520 1.00 0.00 O
ATOM 89 N LEU 11 31.050 29.590 31.100 1.00 0.00 N
ATOM 90 CA LEU 11 30.930 30.160 29.730 1.00 0.00 C
ATOM 91 CB LEU 11 29.800 31.200 29.700 1.00 0.00 C
ATOM 92 CG LEU 11 28.390 30.610 29.550 1.00 0.00 C
ATOM 93 CD1 LEU 11 27.360 31.730 29.620 1.00 0.00 C
ATOM 94 CD2 LEU 11 28.240 29.840 28.240 1.00 0.00 C
ATOM 95 C LEU 11 32.160 30.770 29.010 1.00 0.00 C
ATOM 96 O LEU 11 31.980 31.370 27.940 1.00 0.00 O
ATOM 97 N VAL 12 33.370 30.660 29.550 1.00 0.00 N
ATOM 98 CA VAL 12 34.570 31.170 28.850 1.00 0.00 C
ATOM 99 CB VAL 12 35.340 32.240 29.660 1.00 0.00 C
ATOM 100 CG1 VAL 12 34.430 33.390 30.100 1.00 0.00 C
ATOM 101 CG2 VAL 12 36.190 31.670 30.800 1.00 0.00 C
ATOM 102 C VAL 12 35.500 30.040 28.340 1.00 0.00 C
ATOM 103 O VAL 12 35.350 28.900 28.800 1.00 0.00 O
ATOM 104 N PRO 13 36.330 30.290 27.310 1.00 0.00 N
ATOM 105 CA PRO 13 37.400 29.360 26.900 1.00 0.00 C
ATOM 106 CB PRO 13 37.990 29.970 25.620 1.00 0.00 C
ATOM 107 CG PRO 13 37.610 31.450 25.700 1.00 0.00 C
ATOM 108 CD PRO 13 36.210 31.390 26.330 1.00 0.00 C
ATOM 109 C PRO 13 38.480 29.170 27.990 1.00 0.00 C
ATOM 110 O PRO 13 38.400 29.770 29.070 1.00 0.00 O
ATOM 111 N ARG 14 39.400 28.260 27.690 1.00 0.00 N
ATOM 112 CA ARG 14 40.570 27.980 28.530 1.00 0.00 C
ATOM 113 CB ARG 14 40.910 26.480 28.550 1.00 0.00 C
ATOM 114 CG ARG 14 39.820 25.500 28.980 1.00 0.00 C
ATOM 115 CD ARG 14 40.390 24.110 28.710 1.00 0.00 C
ATOM 116 NE ARG 14 39.440 23.050 29.090 1.00 0.00 N
ATOM 117 CZ ARG 14 39.650 21.730 28.880 1.00 0.00 C
ATOM 118 NH1 ARG 14 40.750 21.290 28.260 1.00 0.00 N
ATOM 119 NH2 ARG 14 38.760 20.840 29.340 1.00 0.00 N
ATOM 120 C ARG 14 41.730 28.650 27.790 1.00 0.00 C
ATOM 121 O1 ARG 14 42.240 29.670 28.310 1.00 0.00 O
ATOM 122 O2 ARG 14 41.960 28.230 26.630 1.00 0.00 O
Session information:
- id: B20370573162079
- email: None
- activated?: True
- authenticated?: False
Job information:
- id: https://mobyle.rpbs.univ-paris-diderot.fr/data/jobs/PEP-Cyclizer/D20204043817043
- date: Sun, 30 Aug 2020 23:35:20 +0000
- status: finished
- user error in parameter: None
- user error message: None