[gmx-users] atom type OXT
Mark Abraham
Mark.Abraham at anu.edu.au
Tue Sep 6 14:35:09 CEST 2011
On 6/09/2011 11:39 AM, Sweta Iyer wrote:
> Hi all,
>
> I have been trying to pdbgmx my protein to obtain the gro and top files as follows:
>
> pdb2gmx -f ${MOL}.pdb -o ${MOL}.gro -p ${MOL}.top -ter -ignh
>
> However, I get an error message that states:
>
> Atom OXT in residue SER 29 was not found in rtp entry SER with 8 atoms
> while sorting atoms
We don't know what termini you are choosing (or want), so it's hard to
help. See also http://www.gromacs.org/Documentation/How-tos/Multiple_Chains
Mark
>
> I figure from previous threads that many ppl have been facing the similar issue. I also happened to go through the discussion in the bugs page.
> This is how my pdb file looks like. Where would i have to re name my oxygen atoms in order to fix this?
>
> ATOM 1 N LEU X 1 36.020 45.310 8.310 1 1 1.63 -0.15
> ATOM 2 CA LEU X 1 36.400 43.890 8.240 2 1 2.03 0.10
> ATOM 3 CB LEU X 1 37.910 43.930 7.990 6 1 1.99 0.00
> ATOM 4 CG LEU X 1 38.320 44.530 6.640 16 1 2.03 0.00
> ATOM 5 CD1 LEU X 1 39.830 44.320 6.680 17 1 1.94 0.00
> ATOM 6 CD2 LEU X 1 37.710 43.760 5.470 17 1 1.94 0.00
> ATOM 7 C LEU X 1 35.910 43.180 9.510 3 1 1.67 0.60
> ATOM 8 O LEU X 1 36.680 43.050 10.460 4 1 1.38 -0.55
> ATOM 9 N GLY X 2 34.710 42.620 9.390 1 1 1.63 -0.15
> ATOM 10 CA GLY X 2 33.850 42.050 10.440 5 1 1.99 0.10
> ATOM 11 C GLY X 2 34.300 40.610 10.700 3 1 1.67 0.60
> ATOM 12 O GLY X 2 33.470 39.700 10.770 4 1 1.38 -0.55
> ATOM 13 N ASN X 3 35.500 40.620 11.270 1 1 1.63 -0.15
> ATOM 14 CA ASN X 3 36.180 39.350 11.510 2 1 2.03 0.10
> ATOM 15 CB ASN X 3 37.610 39.430 10.970 6 1 1.99 0.00
> ATOM 16 CG ASN X 3 37.560 39.470 9.440 11 1 1.67 0.55
> ATOM 17 OD1 ASN X 3 36.740 38.900 8.720 11 1 1.38 -0.55
> ATOM 18 ND2 ASN X 3 38.500 40.150 8.800 11 1 1.63 0.00
> ATOM 19 C ASN X 3 36.140 38.770 12.930 3 1 1.67 0.60
> ATOM 20 O ASN X 3 37.200 38.510 13.500 4 1 1.38 -0.55
> ATOM 21 N GLY X 4 34.910 38.860 13.410 1 1 1.63 -0.15
> ATOM 22 CA GLY X 4 34.410 38.420 14.720 5 1 1.99 0.10
> ATOM 23 C GLY X 4 34.630 36.920 14.890 3 1 1.67 0.60
> ATOM 24 O GLY X 4 34.060 36.200 14.070 4 1 1.38 -0.55
> ATOM 25 N PRO X 5 35.630 36.460 15.640 1 0 1.63 -0.25
> ATOM 26 CA PRO X 5 36.100 35.070 15.570 2 1 2.03 0.10
> ATOM 27 CB PRO X 5 37.580 35.090 15.950 6 1 1.99 0.00
> ATOM 28 CG PRO X 5 37.700 36.360 16.780 6 1 1.99 0.00
> ATOM 29 CD PRO X 5 36.510 37.270 16.500 6 1 1.99 0.10
> ATOM 30 C PRO X 5 35.290 34.130 16.470 3 0 1.67 0.60
> ATOM 31 O PRO X 5 35.300 34.320 17.690 4 0 1.38 -0.55
> ATOM 32 N ILE X 6 34.630 33.150 15.870 1 1 1.63 -0.15
> ATOM 33 CA ILE X 6 33.650 32.240 16.500 2 1 2.03 0.10
> ATOM 34 CB ILE X 6 33.090 31.180 15.550 6 1 2.03 0.00
> ATOM 35 CG1 ILE X 6 32.320 31.810 14.400 16 1 1.99 0.00
> ATOM 36 CG2 ILE X 6 32.170 30.220 16.310 17 1 1.94 0.00
> ATOM 37 CD ILE X 6 31.910 30.940 13.210 17 1 1.94 0.00
> ATOM 38 C ILE X 6 34.280 31.620 17.750 3 0 1.67 0.60
> ATOM 39 O ILE X 6 33.860 31.920 18.870 4 0 1.38 -0.55
> ATOM 40 N LEU X 7 35.460 31.050 17.520 1 0 1.63 -0.15
> ATOM 41 CA LEU X 7 36.260 30.330 18.520 2 0 2.03 0.10
> ATOM 42 CB LEU X 7 37.480 29.600 17.970 6 1 1.99 0.00
> ATOM 43 CG LEU X 7 37.050 28.470 17.030 16 1 2.03 0.00
> ATOM 44 CD1 LEU X 7 38.310 28.200 16.220 17 1 1.94 0.00
> ATOM 45 CD2 LEU X 7 36.700 27.200 17.810 17 1 1.94 0.00
> ATOM 46 C LEU X 7 36.640 31.270 19.670 3 0 1.67 0.60
> ATOM 47 O LEU X 7 36.630 30.820 20.820 4 0 1.38 -0.55
> ATOM 48 N ASN X 8 36.880 32.550 19.390 1 0 1.63 -0.15
> ATOM 49 CA ASN X 8 37.240 33.460 20.490 2 0 2.03 0.10
> ATOM 50 CB ASN X 8 38.030 34.660 19.970 6 1 1.99 0.00
> ATOM 51 CG ASN X 8 39.510 34.340 19.760 11 1 1.67 0.55
> ATOM 52 OD1 ASN X 8 40.030 33.230 19.760 11 1 1.38 -0.55
> ATOM 53 ND2 ASN X 8 40.270 35.420 19.930 11 1 1.63 0.00
> ATOM 54 C ASN X 8 36.020 33.870 21.320 3 0 1.67 0.60
> ATOM 55 O ASN X 8 36.130 33.850 22.540 4 0 1.38 -0.55
> ATOM 56 N VAL X 9 34.890 34.170 20.680 1 0 1.63 -0.15
> ATOM 57 CA VAL X 9 33.560 34.270 21.290 2 0 2.03 0.10
> ATOM 58 CB VAL X 9 32.530 34.570 20.200 6 0 2.03 0.00
> ATOM 59 CG1 VAL X 9 31.090 34.750 20.670 17 1 1.94 0.00
> ATOM 60 CG2 VAL X 9 32.860 35.820 19.390 17 1 1.94 0.00
> ATOM 61 C VAL X 9 33.130 33.020 22.070 3 0 1.67 0.60
> ATOM 62 O VAL X 9 32.780 33.100 23.250 4 0 1.38 -0.55
> ATOM 63 N LEU X 10 33.430 31.820 21.590 1 0 1.63 -0.15
> ATOM 64 CA LEU X 10 33.320 30.550 22.320 2 0 2.03 0.10
> ATOM 65 CB LEU X 10 33.560 29.280 21.500 6 1 1.99 0.00
> ATOM 66 CG LEU X 10 32.440 29.000 20.490 16 0 2.03 0.00
> ATOM 67 CD1 LEU X 10 32.740 27.690 19.750 17 1 1.94 0.00
> ATOM 68 CD2 LEU X 10 31.050 28.950 21.110 17 1 1.94 0.00
> ATOM 69 C LEU X 10 34.080 30.460 23.650 3 1 1.67 0.60
> ATOM 70 O LEU X 10 33.470 29.940 24.580 4 1 1.38 -0.55
> ATOM 71 N VAL X 11 35.300 30.990 23.660 1 0 1.63 -0.15
> ATOM 72 CA VAL X 11 36.130 31.100 24.870 2 1 2.03 0.10
> ATOM 73 CB VAL X 11 37.620 31.170 24.520 6 1 2.03 0.00
> ATOM 74 CG1 VAL X 11 38.460 31.040 25.800 17 1 1.94 0.00
> ATOM 75 CG2 VAL X 11 38.050 29.940 23.720 17 1 1.94 0.00
> ATOM 76 C VAL X 11 35.650 32.210 25.790 3 0 1.67 0.60
> ATOM 77 O VAL X 11 35.670 32.040 27.010 4 0 1.38 -0.55
> ATOM 78 N VAL X 12 35.230 33.330 25.200 1 0 1.63 -0.15
> ATOM 79 CA VAL X 12 34.590 34.450 25.910 2 1 2.03 0.10
> ATOM 80 CB VAL X 12 34.320 35.780 25.200 6 1 2.03 0.00
> ATOM 81 CG1 VAL X 12 33.770 36.830 26.160 17 1 1.94 0.00
> ATOM 82 CG2 VAL X 12 35.530 36.270 24.410 17 1 1.94 0.00
> ATOM 83 C VAL X 12 33.420 33.940 26.750 3 0 1.67 0.60
> ATOM 84 O VAL X 12 33.330 34.260 27.930 4 0 1.38 -0.55
> ATOM 85 N LEU X 13 32.520 33.210 26.100 1 0 1.63 -0.15
> ATOM 86 CA LEU X 13 31.360 32.530 26.700 2 0 2.03 0.10
> ATOM 87 CB LEU X 13 30.520 31.890 25.580 6 1 1.99 0.00
> ATOM 88 CG LEU X 13 29.860 32.940 24.690 16 0 2.03 0.00
> ATOM 89 CD1 LEU X 13 29.270 32.390 23.390 17 1 1.94 0.00
> ATOM 90 CD2 LEU X 13 28.820 33.750 25.460 17 1 1.94 0.00
> ATOM 91 C LEU X 13 31.710 31.460 27.730 3 0 1.67 0.60
> ATOM 92 O LEU X 13 31.230 31.510 28.860 4 0 1.38 -0.55
> ATOM 93 N GLY X 14 32.750 30.710 27.350 1 1 1.63 -0.15
> ATOM 94 CA GLY X 14 33.460 29.880 28.330 5 1 1.99 0.10
> ATOM 95 C GLY X 14 33.880 30.510 29.650 3 1 1.67 0.60
> ATOM 96 O GLY X 14 33.440 30.110 30.730 4 0 1.38 -0.55
> ATOM 97 N VAL X 15 34.660 31.580 29.500 1 0 1.63 -0.15
> ATOM 98 CA VAL X 15 35.070 32.460 30.600 2 0 2.03 0.10
> ATOM 99 CB VAL X 15 36.180 33.350 30.030 6 1 2.03 0.00
> ATOM 100 CG1 VAL X 15 36.760 34.280 31.100 17 1 1.94 0.00
> ATOM 101 CG2 VAL X 15 37.370 32.500 29.570 17 1 1.94 0.00
> ATOM 102 C VAL X 15 34.000 33.250 31.350 3 0 1.67 0.60
> ATOM 103 O VAL X 15 33.940 33.260 32.570 4 1 1.38 -0.55
> ATOM 104 N VAL X 16 32.980 33.680 30.600 1 0 1.63 -0.15
> ATOM 105 CA VAL X 16 31.800 34.290 31.220 2 1 2.03 0.10
> ATOM 106 CB VAL X 16 30.920 34.810 30.080 6 0 2.03 0.00
> ATOM 107 CG1 VAL X 16 29.450 35.110 30.370 17 1 1.94 0.00
> ATOM 108 CG2 VAL X 16 31.480 36.110 29.490 17 1 1.94 0.00
> ATOM 109 C VAL X 16 31.000 33.300 32.090 3 0 1.67 0.60
> ATOM 110 O VAL X 16 30.540 33.590 33.190 4 1 1.38 -0.55
> ATOM 111 N LEU X 17 30.900 32.060 31.630 1 0 1.63 -0.15
> ATOM 112 CA LEU X 17 30.330 30.950 32.410 2 0 2.03 0.10
> ATOM 113 CB LEU X 17 30.050 29.730 31.540 6 1 1.99 0.00
> ATOM 114 CG LEU X 17 28.930 29.950 30.520 16 1 2.03 0.00
> ATOM 115 CD1 LEU X 17 29.040 28.850 29.460 17 1 1.94 0.00
> ATOM 116 CD2 LEU X 17 27.580 29.680 31.190 17 1 1.94 0.00
> ATOM 117 C LEU X 17 31.040 30.410 33.660 3 0 1.67 0.60
> ATOM 118 O LEU X 17 30.470 30.320 34.740 4 0 1.38 -0.55
> ATOM 119 N LEU X 18 32.350 30.190 33.590 1 0 1.63 -0.15
> ATOM 120 CA LEU X 18 33.180 29.960 34.780 2 0 2.03 0.10
> ATOM 121 CB LEU X 18 34.610 29.730 34.270 6 1 1.99 0.00
> ATOM 122 CG LEU X 18 34.810 28.480 33.400 16 1 2.03 0.00
> ATOM 123 CD1 LEU X 18 36.250 28.480 32.880 17 1 1.94 0.00
> ATOM 124 CD2 LEU X 18 34.600 27.170 34.160 17 1 1.94 0.00
> ATOM 125 C LEU X 18 33.170 31.140 35.750 3 1 1.67 0.60
> ATOM 126 O LEU X 18 32.870 30.940 36.920 4 0 1.38 -0.55
> ATOM 127 N GLY X 19 33.080 32.370 35.240 1 1 1.63 -0.15
> ATOM 128 CA GLY X 19 32.750 33.600 35.980 5 1 1.99 0.10
> ATOM 129 C GLY X 19 31.490 33.480 36.850 3 1 1.67 0.60
> ATOM 130 O GLY X 19 31.610 33.290 38.060 4 0 1.38 -0.55
> ATOM 131 N GLN X 20 30.380 33.290 36.150 1 1 1.63 -0.15
> ATOM 132 CA GLN X 20 29.130 32.960 36.840 2 1 2.03 0.10
> ATOM 133 CB GLN X 20 28.050 32.550 35.840 6 0 1.99 0.00
> ATOM 134 CG GLN X 20 27.690 33.670 34.860 16 1 1.99 0.00
> ATOM 135 CD GLN X 20 26.480 33.090 34.130 11 1 1.67 0.55
> ATOM 136 OE1 GLN X 20 25.330 33.310 34.500 11 1 1.38 -0.55
> ATOM 137 NE2 GLN X 20 26.640 32.490 32.950 11 1 1.63 0.00
> ATOM 138 C GLN X 20 29.230 31.850 37.880 3 0 1.67 0.60
> ATOM 139 O GLN X 20 28.860 32.060 39.030 4 0 1.38 -0.55
> ATOM 140 N PHE X 21 29.860 30.730 37.530 1 0 1.63 -0.15
> ATOM 141 CA PHE X 21 30.140 29.640 38.480 2 0 2.03 0.10
> ATOM 142 CB PHE X 21 30.570 28.370 37.740 6 1 1.99 0.00
> ATOM 143 CG PHE X 21 29.430 27.820 36.880 16 1 1.82 0.00
> ATOM 144 CD1 PHE X 21 29.660 27.540 35.540 16 1 1.78 0.00
> ATOM 145 CD2 PHE X 21 28.130 27.760 37.370 16 1 1.78 0.00
> ATOM 146 CE1 PHE X 21 28.650 27.150 34.660 16 1 1.78 0.00
> ATOM 147 CE2 PHE X 21 27.140 27.230 36.560 16 1 1.78 0.00
> ATOM 148 CZ PHE X 21 27.400 26.930 35.230 16 1 1.78 0.00
> ATOM 149 C PHE X 21 31.000 29.930 39.710 3 1 1.67 0.60
> ATOM 150 O PHE X 21 30.570 29.570 40.800 4 1 1.38 -0.55
> ATOM 151 N VAL X 22 32.130 30.620 39.540 1 0 1.63 -0.15
> ATOM 152 CA VAL X 22 33.000 31.100 40.620 2 1 2.03 0.10
> ATOM 153 CB VAL X 22 34.330 31.720 40.170 6 1 2.03 0.00
> ATOM 154 CG1 VAL X 22 35.240 32.310 41.250 17 1 1.94 0.00
> ATOM 155 CG2 VAL X 22 35.120 30.560 39.570 17 1 1.94 0.00
> ATOM 156 C VAL X 22 32.220 31.930 41.640 3 0 1.67 0.60
> ATOM 157 O VAL X 22 32.440 31.830 42.840 4 1 1.38 -0.55
> ATOM 158 N VAL X 23 31.290 32.770 41.210 1 0 1.63 -0.15
> ATOM 159 CA VAL X 23 30.420 33.640 42.020 2 1 2.03 0.10
> ATOM 160 CB VAL X 23 29.930 34.910 41.330 6 1 2.03 0.00
> ATOM 161 CG1 VAL X 23 29.830 35.960 42.440 17 1 1.94 0.00
> ATOM 162 CG2 VAL X 23 30.790 35.550 40.230 17 1 1.94 0.00
> ATOM 163 C VAL X 23 29.150 32.930 42.510 3 0 1.67 0.60
> ATOM 164 O VAL X 23 28.630 33.100 43.610 4 1 1.38 -0.55
> ATOM 165 N ARG X 24 28.510 32.060 41.730 1 0 1.63 -0.15
> ATOM 166 CA ARG X 24 27.330 31.320 42.200 2 1 2.03 0.10
> ATOM 167 CB ARG X 24 26.440 31.070 40.980 6 1 1.99 0.00
> ATOM 168 CG ARG X 24 25.760 32.350 40.480 16 1 1.99 0.00
> ATOM 169 CD ARG X 24 25.060 32.250 39.120 12 1 1.99 0.10
> ATOM 170 NE ARG X 24 24.200 33.420 38.900 12 1 1.63 -0.10
> ATOM 171 CZ ARG X 24 23.420 33.690 37.850 10 1 1.67 0.50
> ATOM 172 NH1 ARG X 24 23.310 32.810 36.850 10 1 1.63 0.25
> ATOM 173 NH2 ARG X 24 22.630 34.770 37.830 10 1 1.63 0.25
> ATOM 174 C ARG X 24 27.620 30.020 42.950 3 0 1.67 0.60
> ATOM 175 O ARG X 24 27.430 28.920 42.440 4 1 1.38 -0.55
> ATOM 176 N ARG X 25 27.640 30.280 44.260 1 1 1.63 -0.15
> ATOM 177 CA ARG X 25 27.950 29.310 45.320 2 1 2.03 0.10
> ATOM 178 CB ARG X 25 28.970 29.860 46.330 6 1 1.99 0.00
> ATOM 179 CG ARG X 25 30.150 30.420 45.530 16 1 1.99 0.00
> ATOM 180 CD ARG X 25 31.200 30.890 46.530 12 1 1.99 0.10
> ATOM 181 NE ARG X 25 32.490 31.070 45.850 12 1 1.63 -0.10
> ATOM 182 CZ ARG X 25 33.680 30.670 46.320 10 1 1.67 0.50
> ATOM 183 NH1 ARG X 25 33.760 30.230 47.590 10 1 1.63 0.25
> ATOM 184 NH2 ARG X 25 34.690 31.380 45.790 10 1 1.63 0.25
> ATOM 185 C ARG X 25 26.850 28.560 46.080 3 0 1.67 0.60
> ATOM 186 O ARG X 25 26.210 29.090 46.990 4 1 1.38 -0.55
> ATOM 187 N PHE X 26 26.930 27.250 45.850 1 0 1.63 -0.15
> ATOM 188 CA PHE X 26 26.030 26.230 46.390 2 1 2.03 0.10
> ATOM 189 CB PHE X 26 25.260 25.610 45.220 6 1 1.99 0.00
> ATOM 190 CG PHE X 26 24.390 26.620 44.460 16 1 1.82 0.00
> ATOM 191 CD1 PHE X 26 24.770 27.160 43.240 16 1 1.78 0.00
> ATOM 192 CD2 PHE X 26 23.330 27.200 45.150 16 1 1.78 0.00
> ATOM 193 CE1 PHE X 26 24.020 28.190 42.700 16 1 1.78 0.00
> ATOM 194 CE2 PHE X 26 22.620 28.290 44.660 16 1 1.78 0.00
> ATOM 195 CZ PHE X 26 22.960 28.770 43.400 16 1 1.78 0.00
> ATOM 196 C PHE X 26 26.600 25.150 47.310 3 1 1.67 0.60
> ATOM 197 O PHE X 26 25.800 24.280 47.650 4 1 1.38 -0.55
> ATOM 198 N PHE X 27 27.670 25.540 47.990 1 0 1.63 -0.15
> ATOM 199 CA PHE X 27 28.390 24.510 48.760 2 1 2.03 0.10
> ATOM 200 CB PHE X 27 29.640 23.990 48.040 6 1 1.99 0.00
> ATOM 201 CG PHE X 27 29.110 23.120 46.900 16 1 1.82 0.00
> ATOM 202 CD1 PHE X 27 29.330 23.690 45.650 16 1 1.78 0.00
> ATOM 203 CD2 PHE X 27 28.460 21.900 46.980 16 1 1.78 0.00
> ATOM 204 CE1 PHE X 27 28.990 22.990 44.500 16 1 1.78 0.00
> ATOM 205 CE2 PHE X 27 28.100 21.230 45.820 16 1 1.78 0.00
> ATOM 206 CZ PHE X 27 28.410 21.730 44.560 16 1 1.78 0.00
> ATOM 207 C PHE X 27 28.820 24.970 50.150 3 1 1.67 0.60
> ATOM 208 O PHE X 27 30.010 24.930 50.480 4 1 1.38 -0.55
> ATOM 209 N LYS X 28 27.760 25.150 50.930 1 1 1.63 -0.15
> ATOM 210 CA LYS X 28 27.790 25.560 52.340 2 1 2.03 0.10
> ATOM 211 CB LYS X 28 26.730 26.640 52.600 6 1 1.99 0.00
> ATOM 212 CG LYS X 28 26.960 27.910 51.780 16 1 1.99 0.00
> ATOM 213 CD LYS X 28 25.920 28.920 52.270 8 1 1.99 0.00
> ATOM 214 CE LYS X 28 26.150 30.140 51.380 7 1 1.99 0.25
> ATOM 215 NZ LYS X 28 25.160 31.210 51.480 7 1 1.47 0.75
> ATOM 216 C LYS X 28 27.640 24.380 53.290 3 1 1.67 0.60
> ATOM 217 O LYS X 28 26.580 23.780 53.480 4 1 1.38 -0.55
> ATOM 218 N SER X 29 28.840 23.860 53.540 1 1 1.63 -0.15
> ATOM 219 CA SER X 29 29.220 22.840 54.530 2 1 2.03 0.10
> ATOM 220 CB SER X 29 28.700 21.460 54.150 13 1 1.99 0.25
> ATOM 221 OG SER X 29 28.820 21.100 52.770 13 1 1.38 -0.25
> ATOM 222 C SER X 29 30.710 22.820 54.890 3 1 1.67 0.60
> ATOM 223 O1 SER X 29 31.520 23.540 54.270 0 1 1.90 0.00
> ATOM 224 O2 SER X 29 30.930 22.020 55.820 0 1 1.90 0.00
> ATOM 1 N LEU X 1 57.968 40.318 10.478 1 1 1.63 -0.15
> ATOM 2 CA LEU X 1 56.538 40.454 10.158 2 1 2.03 0.10
> ATOM 3 CB LEU X 1 56.345 39.528 8.954 6 1 1.99 0.00
> ATOM 4 CG LEU X 1 57.090 39.961 7.687 16 1 2.03 0.00
> ATOM 5 CD1 LEU X 1 56.604 38.910 6.695 17 1 1.94 0.00
> ATOM 6 CD2 LEU X 1 56.666 41.356 7.230 17 1 1.94 0.00
> ATOM 7 C LEU X 1 55.715 40.158 11.420 3 1 1.67 0.60
> ATOM 8 O LEU X 1 55.279 39.023 11.599 4 1 1.38 -0.55
> ATOM 9 N GLY X 2 55.414 41.237 12.137 1 1 1.63 -0.15
> ATOM 10 CA GLY X 2 54.833 41.313 13.488 5 1 1.99 0.10
> ATOM 11 C GLY X 2 53.312 41.190 13.364 3 1 1.67 0.60
> ATOM 12 O GLY X 2 52.572 41.969 13.969 4 1 1.38 -0.55
> ATOM 13 N ASN X 3 53.001 39.958 12.974 1 1 1.63 -0.15
> ATOM 14 CA ASN X 3 51.606 39.640 12.681 2 1 2.03 0.10
> ATOM 15 CB ASN X 3 51.518 38.950 11.318 6 1 1.99 0.00
> ATOM 16 CG ASN X 3 51.838 39.972 10.224 11 1 1.67 0.55
> ATOM 17 OD1 ASN X 3 51.565 41.173 10.242 11 1 1.38 -0.55
> ATOM 18 ND2 ASN X 3 52.438 39.544 9.123 11 1 1.63 0.00
> ATOM 19 C ASN X 3 50.799 38.892 13.751 3 1 1.67 0.60
> ATOM 20 O ASN X 3 50.252 37.830 13.453 4 1 1.38 -0.55
> ATOM 21 N GLY X 4 51.026 39.435 14.936 1 1 1.63 -0.15
> ATOM 22 CA GLY X 4 50.458 39.051 16.236 5 1 1.99 0.10
> ATOM 23 C GLY X 4 48.937 39.166 16.201 3 1 1.67 0.60
> ATOM 24 O GLY X 4 48.492 40.292 15.975 4 1 1.38 -0.55
> ATOM 25 N PRO X 5 48.176 38.081 16.075 1 0 1.63 -0.25
> ATOM 26 CA PRO X 5 46.759 38.145 15.695 2 1 2.03 0.10
> ATOM 27 CB PRO X 5 46.440 36.835 14.976 6 1 1.99 0.00
> ATOM 28 CG PRO X 5 47.498 35.885 15.517 6 1 1.99 0.00
> ATOM 29 CD PRO X 5 48.645 36.685 16.122 6 1 1.99 0.10
> ATOM 30 C PRO X 5 45.838 38.378 16.898 3 0 1.67 0.60
> ATOM 31 O PRO X 5 45.802 37.527 17.792 4 0 1.38 -0.55
> ATOM 32 N ILE X 6 45.118 39.490 16.893 1 1 1.63 -0.15
> ATOM 33 CA ILE X 6 44.305 40.013 18.012 2 1 2.03 0.10
> ATOM 34 CB ILE X 6 43.552 41.302 17.681 6 1 2.03 0.00
> ATOM 35 CG1 ILE X 6 44.507 42.441 17.358 16 1 1.99 0.00
> ATOM 36 CG2 ILE X 6 42.657 41.709 18.855 17 1 1.94 0.00
> ATOM 37 CD ILE X 6 43.953 43.731 16.750 17 1 1.94 0.00
> ATOM 38 C ILE X 6 43.368 38.906 18.503 3 0 1.67 0.60
> ATOM 39 O ILE X 6 43.535 38.400 19.615 4 0 1.38 -0.55
> ATOM 40 N LEU X 7 42.642 38.359 17.532 1 0 1.63 -0.15
> ATOM 41 CA LEU X 7 41.621 37.319 17.723 2 0 2.03 0.10
> ATOM 42 CB LEU X 7 40.790 36.993 16.488 6 1 1.99 0.00
> ATOM 43 CG LEU X 7 39.944 38.201 16.076 16 1 2.03 0.00
> ATOM 44 CD1 LEU X 7 39.596 37.897 14.625 17 1 1.94 0.00
> ATOM 45 CD2 LEU X 7 38.641 38.267 16.877 17 1 1.94 0.00
> ATOM 46 C LEU X 7 42.255 36.059 18.323 3 0 1.67 0.60
> ATOM 47 O LEU X 7 41.617 35.432 19.174 4 0 1.38 -0.55
> ATOM 48 N ASN X 8 43.499 35.743 17.964 1 0 1.63 -0.15
> ATOM 49 CA ASN X 8 44.117 34.537 18.540 2 0 2.03 0.10
> ATOM 50 CB ASN X 8 45.225 34.005 17.633 6 1 1.99 0.00
> ATOM 51 CG ASN X 8 44.682 33.166 16.476 11 1 1.67 0.55
> ATOM 52 OD1 ASN X 8 43.514 33.078 16.116 11 1 1.38 -0.55
> ATOM 53 ND2 ASN X 8 45.557 32.236 16.097 11 1 1.63 0.00
> ATOM 54 C ASN X 8 44.588 34.763 19.979 3 0 1.67 0.60
> ATOM 55 O ASN X 8 44.331 33.895 20.805 4 0 1.38 -0.55
> ATOM 56 N VAL X 9 45.199 35.911 20.273 1 0 1.63 -0.15
> ATOM 57 CA VAL X 9 45.430 36.438 21.622 2 0 2.03 0.10
> ATOM 58 CB VAL X 9 46.103 37.808 21.516 6 0 2.03 0.00
> ATOM 59 CG1 VAL X 9 46.457 38.484 22.836 17 1 1.94 0.00
> ATOM 60 CG2 VAL X 9 47.396 37.780 20.706 17 1 1.94 0.00
> ATOM 61 C VAL X 9 44.162 36.556 22.477 3 0 1.67 0.60
> ATOM 62 O VAL X 9 44.093 36.017 23.584 4 0 1.38 -0.55
> ATOM 63 N LEU X 10 43.032 36.961 21.911 1 0 1.63 -0.15
> ATOM 64 CA LEU X 10 41.694 36.888 22.513 2 0 2.03 0.10
> ATOM 65 CB LEU X 10 40.569 37.575 21.736 6 1 1.99 0.00
> ATOM 66 CG LEU X 10 40.683 39.105 21.745 16 0 2.03 0.00
> ATOM 67 CD1 LEU X 10 39.493 39.707 20.986 17 1 1.94 0.00
> ATOM 68 CD2 LEU X 10 40.778 39.707 23.141 17 1 1.94 0.00
> ATOM 69 C LEU X 10 41.231 35.502 22.980 3 1 1.67 0.60
> ATOM 70 O LEU X 10 40.674 35.465 24.074 4 1 1.38 -0.55
> ATOM 71 N VAL X 11 41.519 34.489 22.168 1 0 1.63 -0.15
> ATOM 72 CA VAL X 11 41.257 33.079 22.501 2 1 2.03 0.10
> ATOM 73 CB VAL X 11 41.115 32.225 21.237 6 1 2.03 0.00
> ATOM 74 CG1 VAL X 11 40.607 30.824 21.612 17 1 1.94 0.00
> ATOM 75 CG2 VAL X 11 39.989 32.753 20.346 17 1 1.94 0.00
> ATOM 76 C VAL X 11 42.254 32.539 23.512 3 0 1.67 0.60
> ATOM 77 O VAL X 11 41.869 31.774 24.397 4 0 1.38 -0.55
> ATOM 78 N VAL X 12 43.519 32.938 23.370 1 0 1.63 -0.15
> ATOM 79 CA VAL X 12 44.593 32.647 24.335 2 1 2.03 0.10
> ATOM 80 CB VAL X 12 46.054 32.963 24.004 6 1 2.03 0.00
> ATOM 81 CG1 VAL X 12 46.999 32.462 25.092 17 1 1.94 0.00
> ATOM 82 CG2 VAL X 12 46.448 32.488 22.609 17 1 1.94 0.00
> ATOM 83 C VAL X 12 44.164 33.066 25.740 3 0 1.67 0.60
> ATOM 84 O VAL X 12 44.279 32.280 26.674 4 0 1.38 -0.55
> ATOM 85 N LEU X 13 43.739 34.319 25.863 1 0 1.63 -0.15
> ATOM 86 CA LEU X 13 43.186 34.930 27.083 2 0 2.03 0.10
> ATOM 87 CB LEU X 13 42.921 36.423 26.819 6 1 1.99 0.00
> ATOM 88 CG LEU X 13 44.216 37.206 26.617 16 0 2.03 0.00
> ATOM 89 CD1 LEU X 13 44.023 38.615 26.052 17 1 1.94 0.00
> ATOM 90 CD2 LEU X 13 45.052 37.241 27.894 17 1 1.94 0.00
> ATOM 91 C LEU X 13 41.904 34.282 27.598 3 0 1.67 0.60
> ATOM 92 O LEU X 13 41.839 33.876 28.755 4 0 1.38 -0.55
> ATOM 93 N GLY X 14 41.057 33.978 26.609 1 1 1.63 -0.15
> ATOM 94 CA GLY X 14 39.950 33.044 26.845 5 1 1.99 0.10
> ATOM 95 C GLY X 14 40.247 31.724 27.540 3 1 1.67 0.60
> ATOM 96 O GLY X 14 39.748 31.437 28.631 4 0 1.38 -0.55
> ATOM 97 N VAL X 15 41.165 30.991 26.912 1 0 1.63 -0.15
> ATOM 98 CA VAL X 15 41.745 29.757 27.453 2 0 2.03 0.10
> ATOM 99 CB VAL X 15 42.504 29.108 26.290 6 1 2.03 0.00
> ATOM 100 CG1 VAL X 15 43.106 27.759 26.695 17 1 1.94 0.00
> ATOM 101 CG2 VAL X 15 41.546 28.774 25.141 17 1 1.94 0.00
> ATOM 102 C VAL X 15 42.571 29.831 28.735 3 0 1.67 0.60
> ATOM 103 O VAL X 15 42.374 29.076 29.676 4 1 1.38 -0.55
> ATOM 104 N VAL X 16 43.307 30.938 28.875 1 0 1.63 -0.15
> ATOM 105 CA VAL X 16 44.002 31.222 30.134 2 1 2.03 0.10
> ATOM 106 CB VAL X 16 44.869 32.461 29.891 6 0 2.03 0.00
> ATOM 107 CG1 VAL X 16 45.376 33.245 31.100 17 1 1.94 0.00
> ATOM 108 CG2 VAL X 16 46.128 32.113 29.089 17 1 1.94 0.00
> ATOM 109 C VAL X 16 43.036 31.479 31.307 3 0 1.67 0.60
> ATOM 110 O VAL X 16 43.205 31.018 32.432 4 1 1.38 -0.55
> ATOM 111 N LEU X 17 41.938 32.167 31.026 1 0 1.63 -0.15
> ATOM 112 CA LEU X 17 40.830 32.350 31.977 2 0 2.03 0.10
> ATOM 113 CB LEU X 17 39.856 33.428 31.514 6 1 1.99 0.00
> ATOM 114 CG LEU X 17 40.456 34.836 31.520 16 1 2.03 0.00
> ATOM 115 CD1 LEU X 17 39.561 35.729 30.655 17 1 1.94 0.00
> ATOM 116 CD2 LEU X 17 40.322 35.433 32.924 17 1 1.94 0.00
> ATOM 117 C LEU X 17 39.955 31.166 32.415 3 0 1.67 0.60
> ATOM 118 O LEU X 17 39.780 30.893 33.595 4 0 1.38 -0.55
> ATOM 119 N LEU X 18 39.515 30.332 31.477 1 0 1.63 -0.15
> ATOM 120 CA LEU X 18 38.929 29.022 31.792 2 0 2.03 0.10
> ATOM 121 CB LEU X 18 38.535 28.392 30.448 6 1 1.99 0.00
> ATOM 122 CG LEU X 18 37.445 29.135 29.661 16 1 2.03 0.00
> ATOM 123 CD1 LEU X 18 37.275 28.444 28.305 17 1 1.94 0.00
> ATOM 124 CD2 LEU X 18 36.082 29.124 30.353 17 1 1.94 0.00
> ATOM 125 C LEU X 18 39.898 28.096 32.524 3 1 1.67 0.60
> ATOM 126 O LEU X 18 39.551 27.600 33.587 4 0 1.38 -0.55
> ATOM 127 N GLY X 19 41.195 28.179 32.218 1 1 1.63 -0.15
> ATOM 128 CA GLY X 19 42.313 27.619 32.997 5 1 1.99 0.10
> ATOM 129 C GLY X 19 42.272 27.983 34.488 3 1 1.67 0.60
> ATOM 130 O GLY X 19 41.851 27.157 35.298 4 0 1.38 -0.55
> ATOM 131 N GLN X 20 42.416 29.280 34.720 1 1 1.63 -0.15
> ATOM 132 CA GLN X 20 42.203 29.808 36.071 2 1 2.03 0.10
> ATOM 133 CB GLN X 20 42.182 31.336 36.059 6 0 1.99 0.00
> ATOM 134 CG GLN X 20 43.506 31.945 35.589 16 1 1.99 0.00
> ATOM 135 CD GLN X 20 43.296 33.434 35.863 11 1 1.67 0.55
> ATOM 136 OE1 GLN X 20 43.654 33.958 36.914 11 1 1.38 -0.55
> ATOM 137 NE2 GLN X 20 42.897 34.241 34.879 11 1 1.63 0.00
> ATOM 138 C GLN X 20 40.926 29.343 36.761 3 0 1.67 0.60
> ATOM 139 O GLN X 20 40.992 28.804 37.861 4 0 1.38 -0.55
> ATOM 140 N PHE X 21 39.790 29.406 36.068 1 0 1.63 -0.15
> ATOM 141 CA PHE X 21 38.516 28.866 36.571 2 0 2.03 0.10
> ATOM 142 CB PHE X 21 37.341 29.365 35.724 6 1 1.99 0.00
> ATOM 143 CG PHE X 21 37.171 30.880 35.856 16 1 1.82 0.00
> ATOM 144 CD1 PHE X 21 37.097 31.660 34.710 16 1 1.78 0.00
> ATOM 145 CD2 PHE X 21 37.264 31.505 37.094 16 1 1.78 0.00
> ATOM 146 CE1 PHE X 21 37.062 33.054 34.740 16 1 1.78 0.00
> ATOM 147 CE2 PHE X 21 37.077 32.875 37.161 16 1 1.78 0.00
> ATOM 148 CZ PHE X 21 36.976 33.632 36.002 16 1 1.78 0.00
> ATOM 149 C PHE X 21 38.420 27.376 36.900 3 1 1.67 0.60
> ATOM 150 O PHE X 21 37.956 27.065 37.991 4 1 1.38 -0.55
> ATOM 151 N VAL X 22 38.910 26.503 36.017 1 0 1.63 -0.15
> ATOM 152 CA VAL X 22 39.023 25.056 36.230 2 1 2.03 0.10
> ATOM 153 CB VAL X 22 39.459 24.240 35.005 6 1 2.03 0.00
> ATOM 154 CG1 VAL X 22 39.671 22.736 35.191 17 1 1.94 0.00
> ATOM 155 CG2 VAL X 22 38.300 24.363 34.019 17 1 1.94 0.00
> ATOM 156 C VAL X 22 39.786 24.736 37.515 3 0 1.67 0.60
> ATOM 157 O VAL X 22 39.435 23.823 38.251 4 1 1.38 -0.55
> ATOM 158 N VAL X 23 40.845 25.467 37.833 1 0 1.63 -0.15
> ATOM 159 CA VAL X 23 41.701 25.338 39.025 2 1 2.03 0.10
> ATOM 160 CB VAL X 23 43.142 25.814 38.857 6 1 2.03 0.00
> ATOM 161 CG1 VAL X 23 43.977 24.894 39.752 17 1 1.94 0.00
> ATOM 162 CG2 VAL X 23 43.799 25.752 37.471 17 1 1.94 0.00
> ATOM 163 C VAL X 23 41.160 26.108 40.238 3 0 1.67 0.60
> ATOM 164 O VAL X 23 41.223 25.719 41.402 4 1 1.38 -0.55
> ATOM 165 N ARG X 24 40.575 27.295 40.088 1 0 1.63 -0.15
> ATOM 166 CA ARG X 24 39.991 28.021 41.226 2 1 2.03 0.10
> ATOM 167 CB ARG X 24 40.130 29.516 40.925 6 1 1.99 0.00
> ATOM 168 CG ARG X 24 41.581 30.000 41.026 16 1 1.99 0.00
> ATOM 169 CD ARG X 24 41.855 31.412 40.495 12 1 1.99 0.10
> ATOM 170 NE ARG X 24 43.183 31.871 40.923 12 1 1.63 -0.10
> ATOM 171 CZ ARG X 24 43.773 33.043 40.677 10 1 1.67 0.50
> ATOM 172 NH1 ARG X 24 43.121 33.998 40.007 10 1 1.63 0.25
> ATOM 173 NH2 ARG X 24 44.966 33.345 41.205 10 1 1.63 0.25
> ATOM 174 C ARG X 24 38.548 27.657 41.572 3 0 1.67 0.60
> ATOM 175 O ARG X 24 37.610 28.406 41.316 4 1 1.38 -0.55
> ATOM 176 N ARG X 25 38.562 26.723 42.527 1 1 1.63 -0.15
> ATOM 177 CA ARG X 25 37.378 26.059 43.091 2 1 2.03 0.10
> ATOM 178 CB ARG X 25 37.544 24.532 43.152 6 1 1.99 0.00
> ATOM 179 CG ARG X 25 38.012 24.067 41.770 16 1 1.99 0.00
> ATOM 180 CD ARG X 25 38.096 22.545 41.802 12 1 1.99 0.10
> ATOM 181 NE ARG X 25 38.155 22.021 40.431 12 1 1.63 -0.10
> ATOM 182 CZ ARG X 25 37.467 20.966 39.970 10 1 1.67 0.50
> ATOM 183 NH1 ARG X 25 36.800 20.194 40.849 10 1 1.63 0.25
> ATOM 184 NH2 ARG X 25 38.063 20.409 38.903 10 1 1.63 0.25
> ATOM 185 C ARG X 25 36.719 26.541 44.389 3 0 1.67 0.60
> ATOM 186 O ARG X 25 37.186 26.270 45.496 4 1 1.38 -0.55
> ATOM 187 N PHE X 26 35.479 26.968 44.154 1 0 1.63 -0.15
> ATOM 188 CA PHE X 26 34.561 27.520 45.152 2 1 2.03 0.10
> ATOM 189 CB PHE X 26 34.311 28.991 44.804 6 1 1.99 0.00
> ATOM 190 CG PHE X 26 35.582 29.849 44.839 16 1 1.82 0.00
> ATOM 191 CD1 PHE X 26 36.252 30.235 43.688 16 1 1.78 0.00
> ATOM 192 CD2 PHE X 26 36.214 30.009 46.069 16 1 1.78 0.00
> ATOM 193 CE1 PHE X 26 37.482 30.859 43.804 16 1 1.78 0.00
> ATOM 194 CE2 PHE X 26 37.485 30.557 46.196 16 1 1.78 0.00
> ATOM 195 CZ PHE X 26 38.112 31.013 45.041 16 1 1.78 0.00
> ATOM 196 C PHE X 26 33.249 26.789 45.437 3 1 1.67 0.60
> ATOM 197 O PHE X 26 32.493 27.361 46.221 4 1 1.38 -0.55
> ATOM 198 N PHE X 27 33.309 25.482 45.219 1 0 1.63 -0.15
> ATOM 199 CA PHE X 27 32.044 24.729 45.292 2 1 2.03 0.10
> ATOM 200 CB PHE X 27 31.441 24.438 43.913 6 1 1.99 0.00
> ATOM 201 CG PHE X 27 30.900 25.781 43.423 16 1 1.82 0.00
> ATOM 202 CD1 PHE X 27 31.634 26.293 42.357 16 1 1.78 0.00
> ATOM 203 CD2 PHE X 27 29.825 26.505 43.911 16 1 1.78 0.00
> ATOM 204 CE1 PHE X 27 31.224 27.463 41.733 16 1 1.78 0.00
> ATOM 205 CE2 PHE X 27 29.450 27.689 43.293 16 1 1.78 0.00
> ATOM 206 CZ PHE X 27 30.101 28.160 42.159 16 1 1.78 0.00
> ATOM 207 C PHE X 27 32.162 23.399 46.031 3 1 1.67 0.60
> ATOM 208 O PHE X 27 31.847 22.344 45.470 4 1 1.38 -0.55
> ATOM 209 N LYS X 28 32.391 23.602 47.323 1 1 1.63 -0.15
> ATOM 210 CA LYS X 28 32.531 22.558 48.346 2 1 2.03 0.10
> ATOM 211 CB LYS X 28 33.723 22.870 49.262 6 1 1.99 0.00
> ATOM 212 CG LYS X 28 35.055 22.915 48.513 16 1 1.99 0.00
> ATOM 213 CD LYS X 28 36.134 23.081 49.585 8 1 1.99 0.00
> ATOM 214 CE LYS X 28 37.430 23.185 48.783 7 1 1.99 0.25
> ATOM 215 NZ LYS X 28 38.628 23.554 49.534 7 1 1.47 0.75
> ATOM 216 C LYS X 28 31.248 22.347 49.138 3 1 1.67 0.60
> ATOM 217 O LYS X 28 30.828 23.134 49.989 4 1 1.38 -0.55
> ATOM 218 N SER X 29 30.481 21.460 48.508 1 1 1.63 -0.15
> ATOM 219 CA SER X 29 29.249 20.804 48.973 2 1 2.03 0.10
> ATOM 220 CB SER X 29 28.078 21.775 49.033 13 1 1.99 0.25
> ATOM 221 OG SER X 29 27.954 22.680 47.931 13 1 1.38 -0.25
> ATOM 222 C SER X 29 28.893 19.510 48.232 3 1 1.67 0.60
> ATOM 223 O1 SER X 29 29.552 19.151 47.234 0 1 1.90 0.00
> ATOM 224 O2 SER X 29 27.914 18.951 48.763 0 1 1.90 0.00
>
>
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