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Electrostatics / apbs-pdb2pqr

APBS - software for biomolecular electrostatics and solvation
http://www.poissonboltzmann.org/
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No idea what is wrong now #512

Closed skigirl618 closed 6 years ago

skigirl618 commented 6 years ago

I am trying to run a PQR file I made in pdb2pqr through apbs and I keep getting this error message: Vcom_ctor2: process 0 of 1 is ALIVE! Valist_readPQR: Error parsing atom 4108! Please double check this atom in the pqr file, e.g., make sure there are no concatenated fields. Error reading molecules!

I have went and put spaces between all the values that did not have spaces in the pqr file and tried to run it back though APBS but I am still getting the same error message so now I have no idea what is wrong.

sobolevnrm commented 6 years ago

Hello --

As before, we will need a copy of the PQR file you are using to help you with this request.

Thank you,

Nathan

On Tue, Apr 17, 2018 at 12:09 PM, skigirl618 notifications@github.com wrote:

I am trying to run a PQR file I made in pdb2pqr through apbs and I keep getting this error message: Vcom_ctor2: process 0 of 1 is ALIVE! Valist_readPQR: Error parsing atom 4108! Please double check this atom in the pqr file, e.g., make sure there are no concatenated fields. Error reading molecules!

I have went and put spaces between all the values that did not have spaces in the pqr file and tried to run it back though APBS but I am still getting the same error message so now I have no idea what is wrong.

— You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub https://github.com/Electrostatics/apbs-pdb2pqr/issues/512, or mute the thread https://github.com/notifications/unsubscribe-auth/AB1_2LbpbMy8dsdw3iiLFirl69Decdtmks5tpj31gaJpZM4TY4jY .

skigirl618 commented 6 years ago

Hello Nathan,

Thanks for the help! It is attached here.

Sincerely, Abbey Bennett

On 2018-04-17 20:32, Nathan Baker wrote:

Hello --

As before, we will need a copy of the PQR file you are using to help you with this request.

Thank you,

Nathan

On Tue, Apr 17, 2018 at 12:09 PM, skigirl618 notifications@github.com wrote:

I am trying to run a PQR file I made in pdb2pqr through apbs and I keep getting this error message: Vcom_ctor2: process 0 of 1 is ALIVE! Valist_readPQR: Error parsing atom 4108! Please double check this atom in the pqr file, e.g., make sure there are no concatenated fields. Error reading molecules!

I have went and put spaces between all the values that did not have spaces in the pqr file and tried to run it back though APBS but I am still getting the same error message so now I have no idea what is wrong.

— You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub https://github.com/Electrostatics/apbs-pdb2pqr/issues/512, or mute the thread

https://github.com/notifications/unsubscribe-auth/AB1_2LbpbMy8dsdw3iiLFirl69Decdtmks5tpj31gaJpZM4TY4jY .

-- You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub [1], or mute the thread [2].

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Links:

[1] https://github.com/Electrostatics/apbs-pdb2pqr/issues/512#issuecomment-382114218 [2] https://github.com/notifications/unsubscribe-auth/AjMUED9K-WhNSB_Qm8QfcqTLoEBv8wYfks5tpkNlgaJpZM4TY4jY

REMARK 1 PQR file generated by PDB2PQR (Version 2.1.1) REMARK 1 REMARK 1 Command line used to generate this file: REMARK 1 --with-ph=7.0 --ph-calc-method=propka --apbs-input --ff=parse --verbose --summary CC2_PH_MD_and_Energy_min_with_helix_and_sheets.pdb CC2_PH_MD_and_Energy_min_with_helix_and_sheets.pqr REMARK 1 REMARK 1 Forcefield Used: PARSE REMARK 1 REMARK 1 pKas calculated by propka and assigned using pH 7.00 REMARK 1 REMARK 5 REMARK 6 Total charge on this protein: -5.0000 e REMARK 6 ATOM 1 N GLU 1 -1.298 -3.858 49.183 -0.3200 2.0000 ATOM 2 CA GLU 1 -0.731 -2.616 49.778 0.3300 2.0000 ATOM 3 C GLU 1 0.756 -2.541 49.502 0.5500 1.7000 ATOM 4 O GLU 1 1.453 -3.512 49.752 -0.5500 1.4000 ATOM 5 H GLU 1 -2.275 -3.946 49.431 0.3300 0.0000 ATOM 6 H2 GLU 1 -0.797 -4.666 49.534 0.3300 0.0000 ATOM 7 H3 GLU 1 -1.212 -3.825 48.176 0.3300 0.0000 ATOM 8 HA GLU 1 -1.223 -1.745 49.349 0.0000 0.0000 ATOM 9 CB GLU 1 -0.915 -2.616 51.296 0.0000 2.0000 ATOM 10 HB3 GLU 1 -0.528 -3.553 51.694 0.0000 0.0000 ATOM 11 HB2 GLU 1 -0.320 -1.805 51.711 0.0000 0.0000 ATOM 12 CG GLU 1 -2.343 -2.433 51.765 -0.0000 2.0000 ATOM 13 HG3 GLU 1 -2.754 -1.537 51.300 0.0000 0.0000 ATOM 14 HG2 GLU 1 -2.939 -3.293 51.463 0.0000 0.0000 ATOM 15 CD GLU 1 -2.401 -2.279 53.270 0.1000 1.7000 ATOM 16 OE1 GLU 1 -2.009 -3.224 53.997 -0.5500 1.4000 ATOM 17 OE2 GLU 1 -2.777 -1.192 53.758 -0.5500 1.4000 ATOM 18 N GLN 2 1.267 -1.412 49.031 -0.4000 1.5000 ATOM 19 CA GLN 2 2.700 -1.255 48.755 -0.0000 2.0000 ATOM 20 C GLN 2 3.572 -1.534 49.979 0.5500 1.7000 ATOM 21 O GLN 2 4.638 -2.118 49.846 -0.5500 1.4000 ATOM 22 H GLN 2 0.654 -0.617 48.856 0.4000 1.0000 ATOM 23 HA GLN 2 2.992 -1.966 47.981 0.0000 0.0000 ATOM 24 CB GLN 2 2.973 0.164 48.249 0.0000 2.0000 ATOM 25 HB3 GLN 2 2.526 0.869 48.949 0.0000 0.0000 ATOM 26 HB2 GLN 2 4.049 0.333 48.225 0.0000 0.0000 ATOM 27 CG GLN 2 2.416 0.421 46.857 0.0000 2.0000 ATOM 28 HG3 GLN 2 3.035 -0.092 46.122 0.0000 0.0000 ATOM 29 HG2 GLN 2 1.412 0.010 46.797 0.0000 0.0000 ATOM 30 CD GLN 2 2.331 1.888 46.506 0.5500 1.7000 ATOM 31 HE22 GLN 2 0.697 1.529 45.400 0.3900 1.0000 ATOM 32 OE1 GLN 2 3.130 2.712 46.940 -0.5500 1.4000 ATOM 33 NE2 GLN 2 1.342 2.235 45.731 -0.7800 1.5000 ATOM 34 HE21 GLN 2 1.241 3.199 45.448 0.3900 1.0000 ATOM 35 N LYS 3 3.099 -1.212 51.177 -0.4000 1.5000 ATOM 36 CA LYS 3 3.830 -1.528 52.415 -0.0000 2.0000 ATOM 37 C LYS 3 3.986 -3.021 52.702 0.5500 1.7000 ATOM 38 O LYS 3 4.858 -3.415 53.474 -0.5500 1.4000 ATOM 39 H LYS 3 2.206 -0.723 51.240 0.4000 1.0000 ATOM 40 HA LYS 3 4.834 -1.107 52.352 0.0000 0.0000 ATOM 41 CB LYS 3 3.114 -0.910 53.615 0.0000 2.0000 ATOM 42 HB3 LYS 3 2.077 -1.243 53.596 0.0000 0.0000 ATOM 43 HB2 LYS 3 3.576 -1.283 54.529 0.0000 0.0000 ATOM 44 CG LYS 3 3.138 0.604 53.667 0.0000 2.0000 ATOM 45 HG3 LYS 3 4.162 0.949 53.813 0.0000 0.0000 ATOM 46 HG2 LYS 3 2.752 1.011 52.737 0.0000 0.0000 ATOM 47 CD LYS 3 2.267 1.076 54.815 0.0000 2.0000 ATOM 48 HD3 LYS 3 1.258 0.688 54.678 0.0000 0.0000 ATOM 49 HD2 LYS 3 2.671 0.693 55.753 0.0000 0.0000 ATOM 50 CE LYS 3 2.212 2.588 54.873 0.3300 2.0000 ATOM 51 HE3 LYS 3 3.222 2.973 55.018 0.0000 0.0000 ATOM 52 HE2 LYS 3 1.813 2.977 53.933 0.0000 0.0000 ATOM 53 NZ LYS 3 1.348 3.027 56.003 -0.3200 2.0000 ATOM 54 HZ1 LYS 3 1.648 2.572 56.858 0.3300 0.0000 ATOM 55 HZ2 LYS 3 0.379 2.792 55.819 0.3300 0.0000 ATOM 56 HZ3 LYS 3 1.420 4.032 56.122 0.3300 0.0000 ATOM 57 N ALA 4 3.169 -3.854 52.076 -0.4000 1.5000 ATOM 58 CA ALA 4 3.206 -5.304 52.269 -0.0000 2.0000 ATOM 59 C ALA 4 3.675 -5.991 50.980 0.5500 1.7000 ATOM 60 O ALA 4 3.585 -7.213 50.837 -0.5500 1.4000 ATOM 61 H ALA 4 2.491 -3.485 51.421 0.4000 1.0000 ATOM 62 HA ALA 4 3.914 -5.554 53.059 0.0000 0.0000 ATOM 63 CB ALA 4 1.818 -5.791 52.692 0.0000 2.0000 ATOM 64 HB1 ALA 4 1.092 -5.563 51.913 0.0000 0.0000 ATOM 65 HB2 ALA 4 1.521 -5.296 53.618 0.0000 0.0000 ATOM 66 HB3 ALA 4 1.841 -6.869 52.859 0.0000 0.0000 ATOM 67 N MET 5 4.140 -5.186 50.033 -0.4000 1.5000 ATOM 68 CA MET 5 4.604 -5.654 48.725 -0.0000 2.0000 ATOM 69 C MET 5 5.926 -4.968 48.387 0.5500 1.7000 ATOM 70 O MET 5 6.249 -4.771 47.217 -0.5500 1.4000 ATOM 71 H MET 5 4.168 -4.188 50.202 0.4000 1.0000 ATOM 72 HA MET 5 4.762 -6.730 48.750 0.0000 0.0000 ATOM 73 CB MET 5 3.571 -5.325 47.640 0.0000 2.0000 ATOM 74 HB3 MET 5 3.395 -4.250 47.646 0.0000 0.0000 ATOM 75 HB2 MET 5 3.977 -5.604 46.668 0.0000 0.0000 ATOM 76 CG MET 5 2.240 -6.037 47.814 0.2650 2.0000 ATOM 77 HG3 MET 5 2.403 -7.114 47.761 0.0000 0.0000 ATOM 78 HG2 MET 5 1.835 -5.797 48.796 0.0000 0.0000 ATOM 79 SD MET 5 1.025 -5.555 46.566 -0.5300 1.8500 ATOM 80 CE MET 5 1.602 -6.456 45.115 0.2650 2.0000 ATOM 81 HE1 MET 5 1.637 -7.523 45.334 0.0000 0.0000 ATOM 82 HE2 MET 5 2.597 -6.112 44.832 0.0000 0.0000 ATOM 83 HE3 MET 5 0.916 -6.285 44.285 0.0000 0.0000 ATOM 84 N ILE 6 6.661 -4.542 49.406 -0.4000 1.5000 ATOM 85 CA ILE 6 7.841 -3.700 49.198 -0.0000 2.0000 ATOM 86 C ILE 6 8.886 -4.437 48.368 0.5500 1.7000 ATOM 87 O ILE 6 9.460 -3.862 47.454 -0.5500 1.4000 ATOM 88 H ILE 6 6.403 -4.788 50.353 0.4000 1.0000 ATOM 89 HA ILE 6 7.539 -2.818 48.633 0.0000 0.0000 ATOM 90 CB ILE 6 8.483 -3.226 50.545 0.0000 2.0000 ATOM 91 HB ILE 6 8.756 -4.102 51.134 0.0000 0.0000 ATOM 92 CG1 ILE 6 7.479 -2.374 51.343 0.0000 2.0000 ATOM 93 HG13 ILE 6 7.276 -1.465 50.778 0.0000 0.0000 ATOM 94 HG12 ILE 6 6.548 -2.927 51.427 0.0000 0.0000 ATOM 95 CG2 ILE 6 9.748 -2.387 50.292 0.0000 2.0000 ATOM 96 HG21 ILE 6 9.502 -1.498 49.709 0.0000 0.0000 ATOM 97 HG22 ILE 6 10.482 -2.970 49.741 0.0000 0.0000 ATOM 98 HG23 ILE 6 10.210 -2.086 51.232 0.0000 0.0000 ATOM 99 CD1 ILE 6 7.904 -1.974 52.758 0.0000 2.0000 ATOM 100 HD11 ILE 6 8.730 -1.263 52.721 0.0000 0.0000 ATOM 101 HD12 ILE 6 8.206 -2.858 53.320 0.0000 0.0000 ATOM 102 HD13 ILE 6 7.063 -1.501 53.264 0.0000 0.0000 ATOM 103 N ASN 7 9.126 -5.712 48.629 -0.4000 1.5000 ATOM 104 CA ASN 7 10.175 -6.418 47.894 -0.0000 2.0000 ATOM 105 C ASN 7 9.828 -6.623 46.423 0.5500 1.7000 ATOM 106 O ASN 7 10.700 -6.529 45.551 -0.5500 1.4000 ATOM 107 H ASN 7 8.601 -6.196 49.354 0.4000 1.0000 ATOM 108 HA ASN 7 11.089 -5.825 47.938 0.0000 0.0000 ATOM 109 CB ASN 7 10.436 -7.777 48.537 0.0000 2.0000 ATOM 110 HB3 ASN 7 9.501 -8.330 48.601 0.0000 0.0000 ATOM 111 HB2 ASN 7 11.130 -8.332 47.911 0.0000 0.0000 ATOM 112 CG ASN 7 11.034 -7.659 49.908 0.5500 1.7000 ATOM 113 OD1 ASN 7 11.777 -6.726 50.204 -0.5500 1.4000 ATOM 114 ND2 ASN 7 10.748 -8.609 50.748 -0.7800 1.5000 ATOM 115 HD22 ASN 7 10.140 -9.362 50.467 0.3900 1.0000 ATOM 116 HD21 ASN 7 11.149 -8.575 51.676 0.3900 1.0000 ATOM 117 N ALA 8 8.562 -6.886 46.133 -0.4000 1.5000 ATOM 118 CA ALA 8 8.116 -7.005 44.750 -0.0000 2.0000 ATOM 119 C ALA 8 8.226 -5.638 44.083 0.5500 1.7000 ATOM 120 O ALA 8 8.687 -5.529 42.958 -0.5500 1.4000 ATOM 121 H ALA 8 7.888 -7.023 46.882 0.4000 1.0000 ATOM 122 HA ALA 8 8.769 -7.699 44.221 0.0000 0.0000 ATOM 123 CB ALA 8 6.677 -7.527 44.692 0.0000 2.0000 ATOM 124 HB1 ALA 8 6.011 -6.861 45.244 0.0000 0.0000 ATOM 125 HB2 ALA 8 6.634 -8.526 45.127 0.0000 0.0000 ATOM 126 HB3 ALA 8 6.351 -7.581 43.652 0.0000 0.0000 ATOM 127 N MET 9 7.828 -4.591 44.789 -0.4000 1.5000 ATOM 128 CA MET 9 7.868 -3.244 44.233 -0.0000 2.0000 ATOM 129 C MET 9 9.303 -2.839 43.934 0.5500 1.7000 ATOM 130 O MET 9 9.609 -2.402 42.835 -0.5500 1.4000 ATOM 131 H MET 9 7.462 -4.724 45.728 0.4000 1.0000 ATOM 132 HA MET 9 7.316 -3.230 43.295 0.0000 0.0000 ATOM 133 CB MET 9 7.215 -2.274 45.217 0.0000 2.0000 ATOM 134 HB3 MET 9 6.234 -2.664 45.487 0.0000 0.0000 ATOM 135 HB2 MET 9 7.823 -2.240 46.118 0.0000 0.0000 ATOM 136 CG MET 9 7.032 -0.868 44.694 0.2650 2.0000 ATOM 137 HG3 MET 9 7.994 -0.465 44.380 0.0000 0.0000 ATOM 138 HG2 MET 9 6.351 -0.884 43.843 0.0000 0.0000 ATOM 139 SD MET 9 6.350 0.172 45.996 -0.5300 1.8500 ATOM 140 CE MET 9 7.832 0.493 46.993 0.2650 2.0000 ATOM 141 HE1 MET 9 8.622 0.907 46.364 0.0000 0.0000 ATOM 142 HE2 MET 9 8.186 -0.433 47.447 0.0000 0.0000 ATOM 143 HE3 MET 9 7.594 1.208 47.781 0.0000 0.0000 ATOM 144 N ASP 10 10.195 -3.053 44.885 -0.4000 1.5000 ATOM 145 CA ASP 10 11.598 -2.683 44.736 -0.0000 2.0000 ATOM 146 C ASP 10 12.265 -3.426 43.591 0.5500 1.7000 ATOM 147 O ASP 10 13.023 -2.842 42.818 -0.5500 1.4000 ATOM 148 H ASP 10 9.893 -3.451 45.774 0.4000 1.0000 ATOM 149 HA ASP 10 11.673 -1.615 44.530 0.0000 0.0000 ATOM 150 CB ASP 10 12.374 -3.030 46.008 0.0000 2.0000 ATOM 151 HB3 ASP 10 12.065 -4.013 46.363 0.0000 0.0000 ATOM 152 HB2 ASP 10 13.428 -3.074 45.755 0.0000 0.0000 ATOM 153 CG ASP 10 12.205 -2.007 47.112 0.1000 1.7000 ATOM 154 OD1 ASP 10 11.832 -0.845 46.840 -0.5500 1.4000 ATOM 155 OD2 ASP 10 12.544 -2.328 48.272 -0.5500 1.4000 ATOM 156 N SER 11 12.000 -4.716 43.470 -0.4000 1.5000 ATOM 157 CA SER 11 12.634 -5.504 42.418 -0.0000 2.0000 ATOM 158 C SER 11 12.021 -5.221 41.050 0.5500 1.7000 ATOM 159 O SER 11 12.714 -5.262 40.032 -0.5500 1.4000 ATOM 160 H SER 11 11.376 -5.168 44.130 0.4000 1.0000 ATOM 161 HA SER 11 13.689 -5.238 42.369 0.0000 0.0000 ATOM 162 CB SER 11 12.540 -6.990 42.748 0.0000 2.0000 ATOM 163 HB3 SER 11 13.024 -7.564 41.958 0.0000 0.0000 ATOM 164 HB2 SER 11 13.061 -7.173 43.688 0.0000 0.0000 ATOM 165 OG SER 11 11.191 -7.405 42.885 -0.4900 1.4000 ATOM 166 HG SER 11 10.860 -7.165 43.796 0.4900 1.0000 ATOM 167 N LYS 12 10.740 -4.889 40.988 -0.4000 1.5000 ATOM 168 CA LYS 12 10.128 -4.535 39.707 -0.0000 2.0000 ATOM 169 C LYS 12 10.491 -3.123 39.277 0.5500 1.7000 ATOM 170 O LYS 12 10.606 -2.861 38.093 -0.5500 1.4000 ATOM 171 H LYS 12 10.164 -4.908 41.827 0.4000 1.0000 ATOM 172 HA LYS 12 10.526 -5.198 38.940 0.0000 0.0000 ATOM 173 CB LYS 12 8.618 -4.756 39.747 0.0000 2.0000 ATOM 174 HB3 LYS 12 8.199 -4.270 40.628 0.0000 0.0000 ATOM 175 HB2 LYS 12 8.177 -4.314 38.857 0.0000 0.0000 ATOM 176 CG LYS 12 8.290 -6.248 39.765 0.0000 2.0000 ATOM 177 HG3 LYS 12 8.682 -6.696 38.853 0.0000 0.0000 ATOM 178 HG2 LYS 12 8.782 -6.717 40.616 0.0000 0.0000 ATOM 179 CD LYS 12 6.807 -6.544 39.847 0.0000 2.0000 ATOM 180 HD3 LYS 12 6.399 -6.113 40.760 0.0000 0.0000 ATOM 181 HD2 LYS 12 6.305 -6.114 38.983 0.0000 0.0000 ATOM 182 CE LYS 12 6.601 -8.052 39.849 0.3300 2.0000 ATOM 183 HE3 LYS 12 7.080 -8.473 38.962 0.0000 0.0000 ATOM 184 HE2 LYS 12 7.084 -8.474 40.733 0.0000 0.0000 ATOM 185 NZ LYS 12 5.156 -8.438 39.843 -0.3200 2.0000 ATOM 186 HZ1 LYS 12 4.707 -8.095 39.001 0.3300 0.0000 ATOM 187 HZ2 LYS 12 4.684 -8.049 40.652 0.3300 0.0000 ATOM 188 HZ3 LYS 12 5.068 -9.447 39.871 0.3300 0.0000 ATOM 189 N ILE 13 10.787 -2.238 40.218 -0.4000 1.5000 ATOM 190 CA ILE 13 11.409 -0.954 39.880 -0.0000 2.0000 ATOM 191 C ILE 13 12.789 -1.234 39.279 0.5500 1.7000 ATOM 192 O ILE 13 13.159 -0.618 38.281 -0.5500 1.4000 ATOM 193 H ILE 13 10.602 -2.455 41.194 0.4000 1.0000 ATOM 194 HA ILE 13 10.819 -0.458 39.110 0.0000 0.0000 ATOM 195 CB ILE 13 11.501 -0.004 41.120 0.0000 2.0000 ATOM 196 HB ILE 13 11.911 -0.567 41.958 0.0000 0.0000 ATOM 197 CG1 ILE 13 10.091 0.505 41.487 0.0000 2.0000 ATOM 198 HG13 ILE 13 9.780 1.229 40.735 0.0000 0.0000 ATOM 199 HG12 ILE 13 9.392 -0.328 41.443 0.0000 0.0000 ATOM 200 CG2 ILE 13 12.423 1.210 40.848 0.0000 2.0000 ATOM 201 HG21 ILE 13 12.052 1.788 39.998 0.0000 0.0000 ATOM 202 HG22 ILE 13 13.436 0.873 40.632 0.0000 0.0000 ATOM 203 HG23 ILE 13 12.469 1.854 41.726 0.0000 0.0000 ATOM 204 CD1 ILE 13 9.954 1.152 42.875 0.0000 2.0000 ATOM 205 HD11 ILE 13 10.552 2.062 42.933 0.0000 0.0000 ATOM 206 HD12 ILE 13 10.283 0.451 43.644 0.0000 0.0000 ATOM 207 HD13 ILE 13 8.909 1.406 43.048 0.0000 0.0000 ATOM 208 N ARG 14 13.547 -2.187 39.812 -0.4000 1.5000 ATOM 209 CA ARG 14 14.861 -2.486 39.227 -0.0000 2.0000 ATOM 210 C ARG 14 14.771 -3.000 37.798 0.5500 1.7000 ATOM 211 O ARG 14 15.527 -2.530 36.951 -0.5500 1.4000 ATOM 212 H ARG 14 13.225 -2.698 40.626 0.4000 1.0000 ATOM 213 HA ARG 14 15.425 -1.554 39.184 0.0000 0.0000 ATOM 214 CB ARG 14 15.656 -3.499 40.056 0.0000 2.0000 ATOM 215 HB3 ARG 14 15.047 -4.384 40.222 0.0000 0.0000 ATOM 216 HB2 ARG 14 16.536 -3.796 39.484 0.0000 0.0000 ATOM 217 CG ARG 14 16.130 -2.969 41.391 0.0000 2.0000 ATOM 218 HG3 ARG 14 16.840 -2.163 41.219 0.0000 0.0000 ATOM 219 HG2 ARG 14 15.288 -2.575 41.948 0.0000 0.0000 ATOM 220 CD ARG 14 16.798 -4.062 42.209 0.3500 2.0000 ATOM 221 HD3 ARG 14 16.099 -4.890 42.334 0.0000 0.0000 ATOM 222 HD2 ARG 14 17.678 -4.427 41.679 0.0000 0.0000 ATOM 223 NE ARG 14 17.190 -3.559 43.533 -0.3500 1.5000 ATOM 224 HE ARG 14 16.547 -3.723 44.293 0.4500 1.0000 ATOM 225 CZ ARG 14 18.301 -2.902 43.833 0.3500 1.7000 ATOM 226 NH1 ARG 14 19.265 -2.646 42.993 -0.7000 1.5000 ATOM 227 HH11 ARG 14 19.203 -2.970 42.035 0.4000 1.0000 ATOM 228 HH12 ARG 14 20.060 -2.104 43.298 0.4000 1.0000 ATOM 229 NH2 ARG 14 18.445 -2.466 45.046 -0.7000 1.5000 ATOM 230 HH21 ARG 14 17.730 -2.656 45.735 0.4000 1.0000 ATOM 231 HH22 ARG 14 19.275 -1.942 45.285 0.4000 1.0000 ATOM 232 N SER 15 13.869 -3.926 37.510 -0.4000 1.5000 ATOM 233 CA SER 15 13.762 -4.468 36.153 -0.0000 2.0000 ATOM 234 C SER 15 13.217 -3.431 35.178 0.5500 1.7000 ATOM 235 O SER 15 13.685 -3.332 34.045 -0.5500 1.4000 ATOM 236 H SER 15 13.257 -4.290 38.232 0.4000 1.0000 ATOM 237 HA SER 15 14.756 -4.751 35.810 0.0000 0.0000 ATOM 238 CB SER 15 12.869 -5.707 36.153 0.0000 2.0000 ATOM 239 HB3 SER 15 12.712 -6.045 35.128 0.0000 0.0000 ATOM 240 HB2 SER 15 13.357 -6.498 36.722 0.0000 0.0000 ATOM 241 OG SER 15 11.630 -5.405 36.765 -0.4900 1.4000 ATOM 242 HG SER 15 11.755 -5.331 37.754 0.4900 1.0000 ATOM 243 N LEU 16 12.287 -2.607 35.640 -0.4000 1.5000 ATOM 244 CA LEU 16 11.760 -1.494 34.853 -0.0000 2.0000 ATOM 245 C LEU 16 12.883 -0.542 34.473 0.5500 1.7000 ATOM 246 O LEU 16 13.046 -0.175 33.310 -0.5500 1.4000 ATOM 247 H LEU 16 11.916 -2.752 36.575 0.4000 1.0000 ATOM 248 HA LEU 16 11.301 -1.862 33.936 0.0000 0.0000 ATOM 249 CB LEU 16 10.725 -0.757 35.709 0.0000 2.0000 ATOM 250 HB3 LEU 16 9.853 -1.405 35.805 0.0000 0.0000 ATOM 251 HB2 LEU 16 11.155 -0.662 36.702 0.0000 0.0000 ATOM 252 CG LEU 16 10.246 0.649 35.334 0.0000 2.0000 ATOM 253 HG LEU 16 11.104 1.319 35.315 0.0000 0.0000 ATOM 254 CD1 LEU 16 9.589 0.686 33.984 0.0000 2.0000 ATOM 255 HD11 LEU 16 8.730 0.017 33.968 0.0000 0.0000 ATOM 256 HD12 LEU 16 10.296 0.387 33.210 0.0000 0.0000 ATOM 257 HD13 LEU 16 9.260 1.699 33.773 0.0000 0.0000 ATOM 258 CD2 LEU 16 9.281 1.141 36.413 0.0000 2.0000 ATOM 259 HD21 LEU 16 9.780 1.137 37.383 0.0000 0.0000 ATOM 260 HD22 LEU 16 8.401 0.497 36.456 0.0000 0.0000 ATOM 261 HD23 LEU 16 8.971 2.159 36.192 0.0000 0.0000 ATOM 262 N GLU 17 13.686 -0.169 35.455 -0.4000 1.5000 ATOM 263 CA GLU 17 14.774 0.767 35.226 -0.0000 2.0000 ATOM 264 C GLU 17 15.782 0.196 34.238 0.5500 1.7000 ATOM 265 O GLU 17 16.223 0.899 33.332 -0.5500 1.4000 ATOM 266 H GLU 17 13.524 -0.513 36.398 0.4000 1.0000 ATOM 267 HA GLU 17 14.368 1.686 34.804 0.0000 0.0000 ATOM 268 CB GLU 17 15.451 1.080 36.560 0.0000 2.0000 ATOM 269 HB3 GLU 17 14.691 1.435 37.255 0.0000 0.0000 ATOM 270 HB2 GLU 17 15.878 0.161 36.957 0.0000 0.0000 ATOM 271 CG GLU 17 16.539 2.121 36.473 -0.0000 2.0000 ATOM 272 HG3 GLU 17 17.330 1.765 35.813 0.0000 0.0000 ATOM 273 HG2 GLU 17 16.115 3.035 36.060 0.0000 0.0000 ATOM 274 CD GLU 17 17.127 2.432 37.824 0.1000 1.7000 ATOM 275 OE1 GLU 17 17.619 1.508 38.505 -0.5500 1.4000 ATOM 276 OE2 GLU 17 17.081 3.604 38.258 -0.5500 1.4000 ATOM 277 N GLN 18 16.123 -1.078 34.372 -0.4000 1.5000 ATOM 278 CA GLN 18 17.096 -1.699 33.474 -0.0000 2.0000 ATOM 279 C GLN 18 16.584 -1.808 32.041 0.5500 1.7000 ATOM 280 O GLN 18 17.343 -1.584 31.104 -0.5500 1.4000 ATOM 281 H GLN 18 15.715 -1.632 35.120 0.4000 1.0000 ATOM 282 HA GLN 18 17.991 -1.077 33.445 0.0000 0.0000 ATOM 283 CB GLN 18 17.491 -3.080 33.995 0.0000 2.0000 ATOM 284 HB3 GLN 18 16.585 -3.655 34.184 0.0000 0.0000 ATOM 285 HB2 GLN 18 18.076 -3.590 33.228 0.0000 0.0000 ATOM 286 CG GLN 18 18.332 -3.009 35.265 0.0000 2.0000 ATOM 287 HG3 GLN 18 19.258 -2.482 35.040 0.0000 0.0000 ATOM 288 HG2 GLN 18 17.801 -2.441 36.022 0.0000 0.0000 ATOM 289 CD GLN 18 18.673 -4.366 35.840 0.5500 1.7000 ATOM 290 HE22 GLN 18 20.363 -3.630 36.634 0.3900 1.0000 ATOM 291 OE1 GLN 18 17.935 -5.341 35.700 -0.5500 1.4000 ATOM 292 NE2 GLN 18 19.786 -4.445 36.509 -0.7800 1.5000 ATOM 293 HE21 GLN 18 20.058 -5.340 36.894 0.3900 1.0000 ATOM 294 N ARG 19 15.301 -2.075 31.837 -0.4000 1.5000 ATOM 295 CA ARG 19 14.762 -2.114 30.471 -0.0000 2.0000 ATOM 296 C ARG 19 14.742 -0.722 29.852 0.5500 1.7000 ATOM 297 O ARG 19 14.952 -0.575 28.651 -0.5500 1.4000 ATOM 298 H ARG 19 14.687 -2.268 32.626 0.4000 1.0000 ATOM 299 HA ARG 19 15.425 -2.723 29.855 0.0000 0.0000 ATOM 300 CB ARG 19 13.377 -2.769 30.455 0.0000 2.0000 ATOM 301 HB3 ARG 19 12.739 -2.266 31.182 0.0000 0.0000 ATOM 302 HB2 ARG 19 12.938 -2.660 29.463 0.0000 0.0000 ATOM 303 CG ARG 19 13.462 -4.257 30.791 0.0000 2.0000 ATOM 304 HG3 ARG 19 14.000 -4.773 29.995 0.0000 0.0000 ATOM 305 HG2 ARG 19 14.023 -4.380 31.715 0.0000 0.0000 ATOM 306 CD ARG 19 12.109 -4.910 30.984 0.3500 2.0000 ATOM 307 HD3 ARG 19 11.538 -4.328 31.707 0.0000 0.0000 ATOM 308 HD2 ARG 19 11.573 -4.937 30.033 0.0000 0.0000 ATOM 309 NE ARG 19 12.292 -6.271 31.503 -0.3500 1.5000 ATOM 310 HE ARG 19 13.248 -6.611 31.555 0.4500 1.0000 ATOM 311 CZ ARG 19 11.348 -7.100 31.921 0.3500 1.7000 ATOM 312 NH1 ARG 19 10.068 -6.888 31.783 -0.7000 1.5000 ATOM 313 HH11 ARG 19 9.740 -6.070 31.287 0.4000 1.0000 ATOM 314 HH12 ARG 19 9.407 -7.555 32.155 0.4000 1.0000 ATOM 315 NH2 ARG 19 11.707 -8.179 32.548 -0.7000 1.5000 ATOM 316 HH21 ARG 19 12.684 -8.360 32.738 0.4000 1.0000 ATOM 317 HH22 ARG 19 11.009 -8.831 32.864 0.4000 1.0000 ATOM 318 N ILE 20 14.589 0.315 30.660 -0.4000 1.5000 ATOM 319 CA ILE 20 14.743 1.688 30.169 -0.0000 2.0000 ATOM 320 C ILE 20 16.220 1.991 29.861 0.5500 1.7000 ATOM 321 O ILE 20 16.515 2.658 28.872 -0.5500 1.4000 ATOM 322 H ILE 20 14.359 0.160 31.637 0.4000 1.0000 ATOM 323 HA ILE 20 14.203 1.779 29.228 0.0000 0.0000 ATOM 324 CB ILE 20 14.117 2.712 31.164 0.0000 2.0000 ATOM 325 HB ILE 20 14.548 2.547 32.150 0.0000 0.0000 ATOM 326 CG1 ILE 20 12.592 2.484 31.240 0.0000 2.0000 ATOM 327 HG13 ILE 20 12.145 2.824 30.306 0.0000 0.0000 ATOM 328 HG12 ILE 20 12.390 1.418 31.332 0.0000 0.0000 ATOM 329 CG2 ILE 20 14.403 4.174 30.736 0.0000 2.0000 ATOM 330 HG21 ILE 20 14.006 4.364 29.737 0.0000 0.0000 ATOM 331 HG22 ILE 20 15.477 4.361 30.733 0.0000 0.0000 ATOM 332 HG23 ILE 20 13.951 4.874 31.438 0.0000 0.0000 ATOM 333 CD1 ILE 20 11.884 3.180 32.400 0.0000 2.0000 ATOM 334 HD11 ILE 20 11.997 4.260 32.324 0.0000 0.0000 ATOM 335 HD12 ILE 20 12.299 2.834 33.348 0.0000 0.0000 ATOM 336 HD13 ILE 20 10.823 2.939 32.367 0.0000 0.0000 ATOM 337 N VAL 21 17.173 1.466 30.620 -0.4000 1.5000 ATOM 338 CA VAL 21 18.596 1.622 30.272 -0.0000 2.0000 ATOM 339 C VAL 21 18.890 0.899 28.952 0.5500 1.7000 ATOM 340 O VAL 21 19.610 1.425 28.101 -0.5500 1.4000 ATOM 341 H VAL 21 16.924 0.940 31.453 0.4000 1.0000 ATOM 342 HA VAL 21 18.803 2.680 30.114 0.0000 0.0000 ATOM 343 CB VAL 21 19.538 1.117 31.416 0.0000 2.0000 ATOM 344 HB VAL 21 19.275 0.091 31.665 0.0000 0.0000 ATOM 345 CG1 VAL 21 21.018 1.148 31.012 0.0000 2.0000 ATOM 346 HG11 VAL 21 21.631 0.793 31.842 0.0000 0.0000 ATOM 347 HG12 VAL 21 21.193 0.494 30.159 0.0000 0.0000 ATOM 348 HG13 VAL 21 21.321 2.165 30.758 0.0000 0.0000 ATOM 349 CG2 VAL 21 19.379 1.992 32.666 0.0000 2.0000 ATOM 350 HG21 VAL 21 20.031 1.623 33.457 0.0000 0.0000 ATOM 351 HG22 VAL 21 19.641 3.027 32.440 0.0000 0.0000 ATOM 352 HG23 VAL 21 18.357 1.957 33.025 0.0000 0.0000 ATOM 353 N GLU 22 18.283 -0.258 28.723 -0.4000 1.5000 ATOM 354 CA GLU 22 18.420 -0.955 27.439 -0.0000 2.0000 ATOM 355 C GLU 22 17.832 -0.131 26.290 0.5500 1.7000 ATOM 356 O GLU 22 18.444 -0.032 25.225 -0.5500 1.4000 ATOM 357 H GLU 22 17.717 -0.680 29.456 0.4000 1.0000 ATOM 358 HA GLU 22 19.479 -1.103 27.228 0.0000 0.0000 ATOM 359 CB GLU 22 17.726 -2.320 27.483 0.0000 2.0000 ATOM 360 HB3 GLU 22 16.721 -2.178 27.867 0.0000 0.0000 ATOM 361 HB2 GLU 22 17.654 -2.707 26.467 0.0000 0.0000 ATOM 362 CG GLU 22 18.417 -3.362 28.343 -0.0000 2.0000 ATOM 363 HG3 GLU 22 19.364 -3.634 27.876 0.0000 0.0000 ATOM 364 HG2 GLU 22 18.630 -2.937 29.323 0.0000 0.0000 ATOM 365 CD GLU 22 17.568 -4.609 28.528 0.1000 1.7000 ATOM 366 OE1 GLU 22 17.126 -5.216 27.526 -0.5500 1.4000 ATOM 367 OE2 GLU 22 17.361 -5.027 29.685 -0.5500 1.4000 ATOM 368 N LEU 23 16.699 0.525 26.505 -0.4000 1.5000 ATOM 369 CA LEU 23 16.136 1.420 25.489 -0.0000 2.0000 ATOM 370 C LEU 23 17.055 2.609 25.268 0.5500 1.7000 ATOM 371 O LEU 23 17.183 3.118 24.162 -0.5500 1.4000 ATOM 372 H LEU 23 16.206 0.402 27.384 0.4000 1.0000 ATOM 373 HA LEU 23 16.031 0.886 24.544 0.0000 0.0000 ATOM 374 CB LEU 23 14.778 1.985 25.917 0.0000 2.0000 ATOM 375 HB3 LEU 23 14.893 2.393 26.918 0.0000 0.0000 ATOM 376 HB2 LEU 23 14.555 2.821 25.256 0.0000 0.0000 ATOM 377 CG LEU 23 13.538 1.088 25.915 0.0000 2.0000 ATOM 378 HG LEU 23 13.740 0.196 26.499 0.0000 0.0000 ATOM 379 CD1 LEU 23 12.408 1.849 26.582 0.0000 2.0000 ATOM 380 HD11 LEU 23 12.167 2.740 26.002 0.0000 0.0000 ATOM 381 HD12 LEU 23 12.693 2.137 27.592 0.0000 0.0000 ATOM 382 HD13 LEU 23 11.530 1.209 26.643 0.0000 0.0000 ATOM 383 CD2 LEU 23 13.132 0.677 24.500 0.0000 2.0000 ATOM 384 HD21 LEU 23 13.938 0.118 24.027 0.0000 0.0000 ATOM 385 HD22 LEU 23 12.902 1.556 23.898 0.0000 0.0000 ATOM 386 HD23 LEU 23 12.255 0.033 24.541 0.0000 0.0000 ATOM 387 N SER 24 17.701 3.080 26.319 -0.4000 1.5000 ATOM 388 CA SER 24 18.600 4.219 26.196 -0.0000 2.0000 ATOM 389 C SER 24 19.822 3.843 25.362 0.5500 1.7000 ATOM 390 O SER 24 20.300 4.650 24.571 -0.5500 1.4000 ATOM 391 H SER 24 17.552 2.654 27.228 0.4000 1.0000 ATOM 392 HA SER 24 18.072 5.021 25.681 0.0000 0.0000 ATOM 393 CB SER 24 19.012 4.723 27.577 0.0000 2.0000 ATOM 394 HB3 SER 24 19.567 3.944 28.095 0.0000 0.0000 ATOM 395 HB2 SER 24 19.647 5.603 27.469 0.0000 0.0000 ATOM 396 OG SER 24 17.863 5.053 28.342 -0.4900 1.4000 ATOM 397 HG SER 24 17.373 4.217 28.583 0.4900 1.0000 ATOM 398 N GLU 25 20.289 2.606 25.462 -0.4000 1.5000 ATOM 399 CA GLU 25 21.368 2.127 24.594 -0.0000 2.0000 ATOM 400 C GLU 25 20.908 1.995 23.146 0.5500 1.7000 ATOM 401 O GLU 25 21.666 2.298 22.219 -0.5500 1.4000 ATOM 402 H GLU 25 19.887 1.973 26.149 0.4000 1.0000 ATOM 403 HA GLU 25 22.190 2.838 24.616 0.0000 0.0000 ATOM 404 CB GLU 25 21.878 0.758 25.051 0.0000 2.0000 ATOM 405 HB3 GLU 25 21.026 0.094 25.165 0.0000 0.0000 ATOM 406 HB2 GLU 25 22.518 0.352 24.268 0.0000 0.0000 ATOM 407 CG GLU 25 22.659 0.759 26.351 -0.0000 2.0000 ATOM 408 HG3 GLU 25 22.023 1.123 27.155 0.0000 0.0000 ATOM 409 HG2 GLU 25 22.946 -0.266 26.578 0.0000 0.0000 ATOM 410 CD GLU 25 23.913 1.610 26.281 0.1000 1.7000 ATOM 411 OE1 GLU 25 24.628 1.579 25.252 -0.5500 1.4000 ATOM 412 OE2 GLU 25 24.204 2.339 27.258 -0.5500 1.4000 ATOM 413 N ALA 26 19.665 1.578 22.950 -0.4000 1.5000 ATOM 414 CA ALA 26 19.091 1.456 21.613 -0.0000 2.0000 ATOM 415 C ALA 26 18.975 2.840 20.962 0.5500 1.7000 ATOM 416 O ALA 26 19.265 3.016 19.774 -0.5500 1.4000 ATOM 417 H ALA 26 19.092 1.320 23.746 0.4000 1.0000 ATOM 418 HA ALA 26 19.754 0.842 21.002 0.0000 0.0000 ATOM 419 CB ALA 26 17.721 0.774 21.707 0.0000 2.0000 ATOM 420 HB1 ALA 26 17.809 -0.163 22.261 0.0000 0.0000 ATOM 421 HB2 ALA 26 17.006 1.424 22.212 0.0000 0.0000 ATOM 422 HB3 ALA 26 17.350 0.556 20.706 0.0000 0.0000 ATOM 423 N ASN 27 18.601 3.838 21.752 -0.4000 1.5000 ATOM 424 CA ASN 27 18.567 5.216 21.270 -0.0000 2.0000 ATOM 425 C ASN 27 19.945 5.706 20.878 0.5500 1.7000 ATOM 426 O ASN 27 20.066 6.399 19.886 -0.5500 1.4000 ATOM 427 H ASN 27 18.295 3.633 22.698 0.4000 1.0000 ATOM 428 HA ASN 27 17.923 5.266 20.391 0.0000 0.0000 ATOM 429 CB ASN 27 18.037 6.184 22.325 0.0000 2.0000 ATOM 430 HB3 ASN 27 17.062 5.857 22.655 0.0000 0.0000 ATOM 431 HB2 ASN 27 18.709 6.183 23.174 0.0000 0.0000 ATOM 432 CG ASN 27 17.920 7.598 21.804 0.5500 1.7000 ATOM 433 OD1 ASN 27 17.349 7.851 20.748 -0.5500 1.4000 ATOM 434 ND2 ASN 27 18.478 8.529 22.525 -0.7800 1.5000 ATOM 435 HD22 ASN 27 18.960 8.287 23.378 0.3900 1.0000 ATOM 436 HD21 ASN 27 18.407 9.486 22.224 0.3900 1.0000 ATOM 437 N LYS 28 20.986 5.349 21.619 -0.4000 1.5000 ATOM 438 CA LYS 28 22.341 5.795 21.273 -0.0000 2.0000 ATOM 439 C LYS 28 22.760 5.233 19.924 0.5500 1.7000 ATOM 440 O LYS 28 23.303 5.954 19.092 -0.5500 1.4000 ATOM 441 H LYS 28 20.844 4.765 22.436 0.4000 1.0000 ATOM 442 HA LYS 28 22.355 6.883 21.197 0.0000 0.0000 ATOM 443 CB LYS 28 23.355 5.350 22.327 0.0000 2.0000 ATOM 444 HB3 LYS 28 23.247 4.277 22.471 0.0000 0.0000 ATOM 445 HB2 LYS 28 24.356 5.540 21.943 0.0000 0.0000 ATOM 446 CG LYS 28 23.235 6.039 23.672 0.0000 2.0000 ATOM 447 HG3 LYS 28 23.546 7.079 23.578 0.0000 0.0000 ATOM 448 HG2 LYS 28 22.207 6.010 24.014 0.0000 0.0000 ATOM 449 CD LYS 28 24.109 5.320 24.682 0.0000 2.0000 ATOM 450 HD3 LYS 28 23.819 4.271 24.722 0.0000 0.0000 ATOM 451 HD2 LYS 28 25.142 5.384 24.353 0.0000 0.0000 ATOM 452 CE LYS 28 23.978 5.917 26.071 0.3300 2.0000 ATOM 453 HE3 LYS 28 24.250 6.974 26.032 0.0000 0.0000 ATOM 454 HE2 LYS 28 22.939 5.836 26.398 0.0000 0.0000 ATOM 455 NZ LYS 28 24.861 5.218 27.064 -0.3200 2.0000 ATOM 456 HZ1 LYS 28 24.727 5.613 27.988 0.3300 0.0000 ATOM 457 HZ2 LYS 28 24.632 4.229 27.103 0.3300 0.0000 ATOM 458 HZ3 LYS 28 25.834 5.315 26.804 0.3300 0.0000 ATOM 459 N LEU 29 22.451 3.970 19.667 -0.4000 1.5000 ATOM 460 CA LEU 29 22.786 3.367 18.376 -0.0000 2.0000 ATOM 461 C LEU 29 22.052 4.070 17.244 0.5500 1.7000 ATOM 462 O LEU 29 22.644 4.425 16.218 -0.5500 1.4000 ATOM 463 H LEU 29 21.992 3.411 20.378 0.4000 1.0000 ATOM 464 HA LEU 29 23.856 3.471 18.200 0.0000 0.0000 ATOM 465 CB LEU 29 22.395 1.885 18.354 0.0000 2.0000 ATOM 466 HB3 LEU 29 21.350 1.809 18.649 0.0000 0.0000 ATOM 467 HB2 LEU 29 22.470 1.539 17.323 0.0000 0.0000 ATOM 468 CG LEU 29 23.202 0.917 19.226 0.0000 2.0000 ATOM 469 HG LEU 29 23.214 1.290 20.247 0.0000 0.0000 ATOM 470 CD1 LEU 29 22.535 -0.450 19.224 0.0000 2.0000 ATOM 471 HD11 LEU 29 23.100 -1.140 19.850 0.0000 0.0000 ATOM 472 HD12 LEU 29 21.526 -0.368 19.630 0.0000 0.0000 ATOM 473 HD13 LEU 29 22.480 -0.846 18.209 0.0000 0.0000 ATOM 474 CD2 LEU 29 24.641 0.794 18.732 0.0000 2.0000 ATOM 475 HD21 LEU 29 25.181 0.078 19.349 0.0000 0.0000 ATOM 476 HD22 LEU 29 24.651 0.450 17.697 0.0000 0.0000 ATOM 477 HD23 LEU 29 25.143 1.757 18.798 0.0000 0.0000 ATOM 478 N ALA 30 20.761 4.287 17.439 -0.4000 1.5000 ATOM 479 CA ALA 30 19.938 4.925 16.423 -0.0000 2.0000 ATOM 480 C ALA 30 20.323 6.396 16.230 0.5500 1.7000 ATOM 481 O ALA 30 20.297 6.912 15.117 -0.5500 1.4000 ATOM 482 H ALA 30 20.323 3.974 18.300 0.4000 1.0000 ATOM 483 HA ALA 30 20.102 4.409 15.475 0.0000 0.0000 ATOM 484 CB ALA 30 18.473 4.780 16.808 0.0000 2.0000 ATOM 485 HB1 ALA 30 18.262 5.331 17.727 0.0000 0.0000 ATOM 486 HB2 ALA 30 18.235 3.727 16.958 0.0000 0.0000 ATOM 487 HB3 ALA 30 17.848 5.168 16.006 0.0000 0.0000 ATOM 488 N ALA 31 20.724 7.066 17.300 -0.4000 1.5000 ATOM 489 CA ALA 31 21.162 8.453 17.226 -0.0000 2.0000 ATOM 490 C ALA 31 22.486 8.539 16.484 0.5500 1.7000 ATOM 491 O ALA 31 22.662 9.423 15.667 -0.5500 1.4000 ATOM 492 H ALA 31 20.714 6.610 18.210 0.4000 1.0000 ATOM 493 HA ALA 31 20.420 9.026 16.668 0.0000 0.0000 ATOM 494 CB ALA 31 21.300 9.053 18.625 0.0000 2.0000 ATOM 495 HB1 ALA 31 22.015 8.475 19.212 0.0000 0.0000 ATOM 496 HB2 ALA 31 20.334 9.048 19.132 0.0000 0.0000 ATOM 497 HB3 ALA 31 21.655 10.082 18.548 0.0000 0.0000 ATOM 498 N ASN 32 23.406 7.618 16.726 -0.4000 1.5000 ATOM 499 CA ASN 32 24.674 7.639 15.999 -0.0000 2.0000 ATOM 500 C ASN 32 24.432 7.385 14.513 0.5500 1.7000 ATOM 501 O ASN 32 25.068 8.010 13.660 -0.5500 1.4000 ATOM 502 H ASN 32 23.248 6.917 17.446 0.4000 1.0000 ATOM 503 HA ASN 32 25.112 8.633 16.099 0.0000 0.0000 ATOM 504 CB ASN 32 25.658 6.615 16.572 0.0000 2.0000 ATOM 505 HB3 ASN 32 25.184 5.635 16.604 0.0000 0.0000 ATOM 506 HB2 ASN 32 26.528 6.559 15.919 0.0000 0.0000 ATOM 507 CG ASN 32 26.133 6.980 17.959 0.5500 1.7000 ATOM 508 OD1 ASN 32 26.227 8.148 18.325 -0.5500 1.4000 ATOM 509 ND2 ASN 32 26.442 5.994 18.744 -0.7800 1.5000 ATOM 510 HD22 ASN 32 26.399 5.042 18.418 0.3900 1.0000 ATOM 511 HD21 ASN 32 26.711 6.191 19.697 0.3900 1.0000 ATOM 512 N SER 33 23.471 6.526 14.192 -0.4000 1.5000 ATOM 513 CA SER 33 23.081 6.324 12.795 -0.0000 2.0000 ATOM 514 C SER 33 22.500 7.614 12.234 0.5500 1.7000 ATOM 515 O SER 33 22.840 8.022 11.122 -0.5500 1.4000 ATOM 516 H SER 33 23.003 5.997 14.920 0.4000 1.0000 ATOM 517 HA SER 33 23.966 6.059 12.216 0.0000 0.0000 ATOM 518 CB SER 33 22.037 5.212 12.652 0.0000 2.0000 ATOM 519 HB3 SER 33 22.460 4.274 13.011 0.0000 0.0000 ATOM 520 HB2 SER 33 21.161 5.457 13.250 0.0000 0.0000 ATOM 521 OG SER 33 21.642 5.063 11.295 -0.4900 1.4000 ATOM 522 HG SER 33 20.685 5.330 11.198 0.4900 1.0000 ATOM 523 N SER 34 21.670 8.279 13.026 -0.4000 1.5000 ATOM 524 CA SER 34 21.040 9.527 12.612 -0.0000 2.0000 ATOM 525 C SER 34 22.065 10.621 12.375 0.5500 1.7000 ATOM 526 O SER 34 21.924 11.385 11.438 -0.5500 1.4000 ATOM 527 H SER 34 21.440 7.900 13.936 0.4000 1.0000 ATOM 528 HA SER 34 20.511 9.349 11.680 0.0000 0.0000 ATOM 529 CB SER 34 20.047 10.038 13.654 0.0000 2.0000 ATOM 530 HB3 SER 34 20.584 10.262 14.574 0.0000 0.0000 ATOM 531 HB2 SER 34 19.595 10.958 13.284 0.0000 0.0000 ATOM 532 OG SER 34 19.019 9.102 13.938 -0.4900 1.4000 ATOM 533 HG SER 34 19.418 8.287 14.355 0.4900 1.0000 ATOM 534 N LEU 35 23.116 10.684 13.181 -0.4000 1.5000 ATOM 535 CA LEU 35 24.158 11.688 12.980 -0.0000 2.0000 ATOM 536 C LEU 35 24.778 11.479 11.611 0.5500 1.7000 ATOM 537 O LEU 35 24.921 12.421 10.843 -0.5500 1.4000 ATOM 538 H LEU 35 23.191 10.039 13.961 0.4000 1.0000 ATOM 539 HA LEU 35 23.710 12.682 13.005 0.0000 0.0000 ATOM 540 CB LEU 35 25.262 11.587 14.041 0.0000 2.0000 ATOM 541 HB3 LEU 35 25.625 10.561 14.042 0.0000 0.0000 ATOM 542 HB2 LEU 35 26.087 12.219 13.711 0.0000 0.0000 ATOM 543 CG LEU 35 24.950 11.971 15.494 0.0000 2.0000 ATOM 544 HG LEU 35 24.092 11.403 15.835 0.0000 0.0000 ATOM 545 CD1 LEU 35 26.138 11.612 16.380 0.0000 2.0000 ATOM 546 HD11 LEU 35 27.018 12.185 16.087 0.0000 0.0000 ATOM 547 HD12 LEU 35 26.357 10.548 16.296 0.0000 0.0000 ATOM 548 HD13 LEU 35 25.896 11.830 17.420 0.0000 0.0000 ATOM 549 CD2 LEU 35 24.625 13.449 15.644 0.0000 2.0000 ATOM 550 HD21 LEU 35 25.448 14.057 15.271 0.0000 0.0000 ATOM 551 HD22 LEU 35 24.451 13.684 16.693 0.0000 0.0000 ATOM 552 HD23 LEU 35 23.719 13.689 15.087 0.0000 0.0000 ATOM 553 N PHE 36 25.109 10.242 11.274 -0.4000 1.5000 ATOM 554 CA PHE 36 25.711 9.980 9.973 -0.0000 2.0000 ATOM 555 C PHE 36 24.740 10.281 8.834 0.5500 1.7000 ATOM 556 O PHE 36 25.117 10.910 7.848 -0.5500 1.4000 ATOM 557 H PHE 36 24.954 9.478 11.921 0.4000 1.0000 ATOM 558 HA PHE 36 26.569 10.641 9.855 0.0000 0.0000 ATOM 559 CB PHE 36 26.206 8.537 9.886 0.1250 2.0000 ATOM 560 HB3 PHE 36 26.884 8.358 10.721 0.0000 0.0000 ATOM 561 HB2 PHE 36 25.360 7.859 9.980 0.0000 0.0000 ATOM 562 CG PHE 36 26.936 8.233 8.605 -0.1250 1.7000 ATOM 563 CD1 PHE 36 28.162 8.861 8.324 -0.1250 1.7000 ATOM 564 HD1 PHE 36 28.582 9.560 9.031 0.1250 1.0000 ATOM 565 CD2 PHE 36 26.402 7.330 7.669 -0.1250 1.7000 ATOM 566 HD2 PHE 36 25.456 6.846 7.864 0.1250 1.0000 ATOM 567 CE1 PHE 36 28.864 8.587 7.125 -0.1250 1.7000 ATOM 568 HE1 PHE 36 29.810 9.070 6.928 0.1250 1.0000 ATOM 569 CE2 PHE 36 27.100 7.035 6.468 -0.1250 1.7000 ATOM 570 HE2 PHE 36 26.693 6.327 5.762 0.1250 1.0000 ATOM 571 CZ PHE 36 28.330 7.672 6.196 -0.1250 1.7000 ATOM 572 HZ PHE 36 28.865 7.449 5.285 0.1250 1.0000 ATOM 573 N THR 37 23.474 9.911 8.960 -0.4000 1.5000 ATOM 574 CA THR 37 22.526 10.194 7.885 -0.0000 2.0000 ATOM 575 C THR 37 22.192 11.683 7.782 0.5500 1.7000 ATOM 576 O THR 37 21.920 12.169 6.689 -0.5500 1.4000 ATOM 577 H THR 37 23.149 9.423 9.793 0.4000 1.0000 ATOM 578 HA THR 37 22.990 9.907 6.944 0.0000 0.0000 ATOM 579 CB THR 37 21.218 9.395 8.019 0.0000 2.0000 ATOM 580 HB THR 37 20.546 9.702 7.225 0.0000 0.0000 ATOM 581 OG1 THR 37 20.621 9.665 9.286 -0.4900 1.4000 ATOM 582 CG2 THR 37 21.434 7.899 7.916 0.0000 2.0000 ATOM 583 HG21 THR 37 20.463 7.403 7.905 0.0000 0.0000 ATOM 584 HG22 THR 37 21.971 7.658 7.000 0.0000 0.0000 ATOM 585 HG23 THR 37 21.996 7.545 8.775 0.0000 0.0000 ATOM 586 HG1 THR 37 19.985 8.927 9.541 0.4900 1.0000 ATOM 587 N GLN 38 22.269 12.442 8.865 -0.4000 1.5000 ATOM 588 CA GLN 38 22.083 13.895 8.810 -0.0000 2.0000 ATOM 589 C GLN 38 23.319 14.591 8.239 0.5500 1.7000 ATOM 590 O GLN 38 23.211 15.576 7.508 -0.5500 1.4000 ATOM 591 H GLN 38 22.432 12.006 9.773 0.4000 1.0000 ATOM 592 HA GLN 38 21.255 14.117 8.142 0.0000 0.0000 ATOM 593 CB GLN 38 21.721 14.440 10.194 0.0000 2.0000 ATOM 594 HB3 GLN 38 22.429 14.050 10.924 0.0000 0.0000 ATOM 595 HB2 GLN 38 21.798 15.527 10.178 0.0000 0.0000 ATOM 596 CG GLN 38 20.292 14.069 10.607 0.0000 2.0000 ATOM 597 HG3 GLN 38 19.592 14.603 9.967 0.0000 0.0000 ATOM 598 HG2 GLN 38 20.139 13.001 10.464 0.0000 0.0000 ATOM 599 CD GLN 38 19.977 14.393 12.050 0.5500 1.7000 ATOM 600 HE22 GLN 38 19.864 16.363 11.636 0.3900 1.0000 ATOM 601 OE1 GLN 38 19.836 13.503 12.882 -0.5500 1.4000 ATOM 602 NE2 GLN 38 19.809 15.649 12.354 -0.7800 1.5000 ATOM 603 HE21 GLN 38 19.612 15.895 13.313 0.3900 1.0000 ATOM 604 N ARG 39 24.501 14.035 8.447 -0.4000 1.5000 ATOM 605 CA ARG 39 25.694 14.538 7.755 -0.0000 2.0000 ATOM 606 C ARG 39 25.620 14.190 6.274 0.5500 1.7000 ATOM 607 O ARG 39 26.045 14.970 5.423 -0.5500 1.4000 ATOM 608 H ARG 39 24.589 13.260 9.102 0.4000 1.0000 ATOM 609 HA ARG 39 25.726 15.626 7.837 0.0000 0.0000 ATOM 610 CB ARG 39 26.952 13.963 8.404 0.0000 2.0000 ATOM 611 HB3 ARG 39 26.859 12.878 8.441 0.0000 0.0000 ATOM 612 HB2 ARG 39 27.820 14.221 7.801 0.0000 0.0000 ATOM 613 CG ARG 39 27.161 14.499 9.812 0.0000 2.0000 ATOM 614 HG3 ARG 39 27.498 15.532 9.764 0.0000 0.0000 ATOM 615 HG2 ARG 39 26.214 14.477 10.344 0.0000 0.0000 ATOM 616 CD ARG 39 28.150 13.668 10.596 0.3500 2.0000 ATOM 617 HD3 ARG 39 27.884 12.615 10.489 0.0000 0.0000 ATOM 618 HD2 ARG 39 29.153 13.826 10.198 0.0000 0.0000 ATOM 619 NE ARG 39 28.110 14.019 12.023 -0.3500 1.5000 ATOM 620 HE ARG 39 27.465 14.752 12.291 0.4500 1.0000 ATOM 621 CZ ARG 39 28.813 13.447 12.990 0.3500 1.7000 ATOM 622 NH1 ARG 39 29.603 12.426 12.793 -0.7000 1.5000 ATOM 623 HH11 ARG 39 29.687 12.029 11.866 0.4000 1.0000 ATOM 624 HH12 ARG 39 30.144 12.045 13.556 0.4000 1.0000 ATOM 625 NH2 ARG 39 28.705 13.898 14.204 -0.7000 1.5000 ATOM 626 HH21 ARG 39 28.134 14.710 14.407 0.4000 1.0000 ATOM 627 HH22 ARG 39 29.201 13.443 14.958 0.4000 1.0000 ATOM 628 N ASN 40 24.995 13.071 5.944 -0.4000 1.5000 ATOM 629 CA ASN 40 24.729 12.743 4.543 -0.0000 2.0000 ATOM 630 C ASN 40 23.670 13.671 3.944 0.5500 1.7000 ATOM 631 O ASN 40 23.707 13.931 2.745 -0.5500 1.4000 ATOM 632 H ASN 40 24.725 12.418 6.671 0.4000 1.0000 ATOM 633 HA ASN 40 25.651 12.894 3.979 0.0000 0.0000 ATOM 634 CB ASN 40 24.304 11.280 4.363 0.0000 2.0000 ATOM 635 HB3 ASN 40 23.423 11.079 4.965 0.0000 0.0000 ATOM 636 HB2 ASN 40 24.048 11.117 3.316 0.0000 0.0000 ATOM 637 CG ASN 40 25.391 10.303 4.740 0.5500 1.7000 ATOM 638 OD1 ASN 40 26.577 10.606 4.695 -0.5500 1.4000 ATOM 639 ND2 ASN 40 24.999 9.118 5.105 -0.7800 1.5000 ATOM 640 HD22 ASN 40 24.031 8.858 5.064 0.3900 1.0000 ATOM 641 HD21 ASN 40 25.697 8.458 5.408 0.3900 1.0000 ATOM 642 N MET 41 22.770 14.235 4.744 -0.4000 1.5000 ATOM 643 CA MET 41 21.865 15.269 4.227 -0.0000 2.0000 ATOM 644 C MET 41 22.713 16.445 3.794 0.5500 1.7000 ATOM 645 O MET 41 22.553 16.932 2.695 -0.5500 1.4000 ATOM 646 H MET 41 22.716 13.968 5.718 0.4000 1.0000 ATOM 647 HA MET 41 21.338 14.886 3.355 0.0000 0.0000 ATOM 648 CB MET 41 20.850 15.797 5.248 0.0000 2.0000 ATOM 649 HB3 MET 41 21.390 16.197 6.098 0.0000 0.0000 ATOM 650 HB2 MET 41 20.306 16.624 4.793 0.0000 0.0000 ATOM 651 CG MET 41 19.847 14.794 5.765 0.2650 2.0000 ATOM 652 HG3 MET 41 19.128 14.571 4.982 0.0000 0.0000 ATOM 653 HG2 MET 41 20.365 13.880 6.039 0.0000 0.0000 ATOM 654 SD MET 41 18.979 15.400 7.215 -0.5300 1.8500 ATOM 655 CE MET 41 17.959 16.678 6.554 0.2650 2.0000 ATOM 656 HE1 MET 41 17.381 16.296 5.714 0.0000 0.0000 ATOM 657 HE2 MET 41 18.580 17.508 6.221 0.0000 0.0000 ATOM 658 HE3 MET 41 17.278 17.031 7.329 0.0000 0.0000 ATOM 659 N LYS 42 23.671 16.864 4.610 -0.4000 1.5000 ATOM 660 CA LYS 42 24.525 17.983 4.214 -0.0000 2.0000 ATOM 661 C LYS 42 25.312 17.666 2.949 0.5500 1.7000 ATOM 662 O LYS 42 25.424 18.517 2.081 -0.5500 1.4000 ATOM 663 H LYS 42 23.801 16.421 5.512 0.4000 1.0000 ATOM 664 HA LYS 42 23.875 18.826 3.976 0.0000 0.0000 ATOM 665 CB LYS 42 25.456 18.399 5.357 0.0000 2.0000 ATOM 666 HB3 LYS 42 24.836 18.658 6.215 0.0000 0.0000 ATOM 667 HB2 LYS 42 26.079 17.551 5.635 0.0000 0.0000 ATOM 668 CG LYS 42 26.382 19.586 5.048 0.0000 2.0000 ATOM 669 HG3 LYS 42 26.993 19.777 5.928 0.0000 0.0000 ATOM 670 HG2 LYS 42 27.041 19.322 4.221 0.0000 0.0000 ATOM 671 CD LYS 42 25.627 20.865 4.684 0.0000 2.0000 ATOM 672 HD3 LYS 42 25.034 20.702 3.785 0.0000 0.0000 ATOM 673 HD2 LYS 42 24.959 21.128 5.504 0.0000 0.0000 ATOM 674 CE LYS 42 26.587 22.020 4.431 0.3300 2.0000 ATOM 675 HE3 LYS 42 27.173 22.200 5.334 0.0000 0.0000 ATOM 676 HE2 LYS 42 27.263 21.763 3.613 0.0000 0.0000 ATOM 677 NZ LYS 42 25.824 23.256 4.081 -0.3200 2.0000 ATOM 678 HZ1 LYS 42 26.462 24.015 3.875 0.3300 0.0000 ATOM 679 HZ2 LYS 42 25.256 23.085 3.257 0.3300 0.0000 ATOM 680 HZ3 LYS 42 25.217 23.515 4.853 0.3300 0.0000 ATOM 681 N ALA 43 25.793 16.443 2.783 -0.4000 1.5000 ATOM 682 CA ALA 43 26.498 16.089 1.550 -0.0000 2.0000 ATOM 683 C ALA 43 25.582 16.215 0.319 0.5500 1.7000 ATOM 684 O ALA 43 25.994 16.684 -0.739 -0.5500 1.4000 ATOM 685 H ALA 43 25.681 15.755 3.513 0.4000 1.0000 ATOM 686 HA ALA 43 27.331 16.782 1.417 0.0000 0.0000 ATOM 687 CB ALA 43 27.055 14.666 1.664 0.0000 2.0000 ATOM 688 HB1 ALA 43 27.706 14.594 2.536 0.0000 0.0000 ATOM 689 HB2 ALA 43 26.242 13.946 1.757 0.0000 0.0000 ATOM 690 HB3 ALA 43 27.639 14.431 0.772 0.0000 0.0000 ATOM 691 N GLN 44 24.327 15.822 0.464 -0.4000 1.5000 ATOM 692 CA GLN 44 23.349 15.939 -0.616 -0.0000 2.0000 ATOM 693 C GLN 44 22.973 17.405 -0.861 0.5500 1.7000 ATOM 694 O GLN 44 22.811 17.840 -2.000 -0.5500 1.4000 ATOM 695 H GLN 44 24.026 15.440 1.354 0.4000 1.0000 ATOM 696 HA GLN 44 23.772 15.536 -1.537 0.0000 0.0000 ATOM 697 CB GLN 44 22.106 15.135 -0.236 0.0000 2.0000 ATOM 698 HB3 GLN 44 22.141 14.908 0.828 0.0000 0.0000 ATOM 699 HB2 GLN 44 21.240 15.769 -0.412 0.0000 0.0000 ATOM 700 CG GLN 44 21.877 13.849 -1.019 0.0000 2.0000 ATOM 701 HG3 GLN 44 20.943 13.413 -0.673 0.0000 0.0000 ATOM 702 HG2 GLN 44 21.763 14.118 -2.065 0.0000 0.0000 ATOM 703 CD GLN 44 22.953 12.774 -0.941 0.5500 1.7000 ATOM 704 HE22 GLN 44 23.319 13.135 1.011 0.3900 1.0000 ATOM 705 OE1 GLN 44 23.206 12.087 -1.926 -0.5500 1.4000 ATOM 706 NE2 GLN 44 23.522 12.553 0.210 -0.7800 1.5000 ATOM 707 HE21 GLN 44 24.183 11.791 0.287 0.3900 1.0000 ATOM 708 N GLU 45 22.900 18.203 0.191 -0.4000 1.5000 ATOM 709 CA GLU 45 22.661 19.639 0.061 -0.0000 2.0000 ATOM 710 C GLU 45 23.835 20.342 -0.601 0.5500 1.7000 ATOM 711 O GLU 45 23.653 21.364 -1.235 -0.5500 1.4000 ATOM 712 H GLU 45 22.986 17.808 1.126 0.4000 1.0000 ATOM 713 HA GLU 45 21.776 19.809 -0.553 0.0000 0.0000 ATOM 714 CB GLU 45 22.446 20.286 1.428 0.0000 2.0000 ATOM 715 HB3 GLU 45 23.265 19.998 2.082 0.0000 0.0000 ATOM 716 HB2 GLU 45 22.470 21.368 1.305 0.0000 0.0000 ATOM 717 CG GLU 45 21.134 19.924 2.077 -0.0000 2.0000 ATOM 718 HG3 GLU 45 20.322 20.194 1.402 0.0000 0.0000 ATOM 719 HG2 GLU 45 21.096 18.855 2.250 0.0000 0.0000 ATOM 720 CD GLU 45 20.933 20.626 3.398 0.1000 1.7000 ATOM 721 OE1 GLU 45 21.907 20.847 4.153 -0.5500 1.4000 ATOM 722 OE2 GLU 45 19.774 20.969 3.717 -0.5500 1.4000 ATOM 723 N GLU 46 25.041 19.809 -0.486 -0.4000 1.5000 ATOM 724 CA GLU 46 26.202 20.377 -1.174 -0.0000 2.0000 ATOM 725 C GLU 46 26.268 19.974 -2.644 0.5500 1.7000 ATOM 726 O GLU 46 26.977 20.599 -3.433 -0.5500 1.4000 ATOM 727 H GLU 46 25.173 18.995 0.110 0.4000 1.0000 ATOM 728 HA GLU 46 26.129 21.464 -1.152 0.0000 0.0000 ATOM 729 CB GLU 46 27.494 19.983 -0.461 0.0000 2.0000 ATOM 730 HB3 GLU 46 27.500 18.906 -0.305 0.0000 0.0000 ATOM 731 HB2 GLU 46 28.340 20.252 -1.093 0.0000 0.0000 ATOM 732 CG GLU 46 27.657 20.691 0.868 -0.0000 2.0000 ATOM 733 HG3 GLU 46 27.614 21.766 0.700 0.0000 0.0000 ATOM 734 HG2 GLU 46 26.840 20.425 1.533 0.0000 0.0000 ATOM 735 CD GLU 46 28.963 20.357 1.539 0.1000 1.7000 ATOM 736 OE1 GLU 46 29.275 19.168 1.751 -0.5500 1.4000 ATOM 737 OE2 GLU 46 29.711 21.297 1.882 -0.5500 1.4000 ATOM 738 N MET 47 25.477 18.991 -3.055 -0.4000 1.5000 ATOM 739 CA MET 47 25.290 18.755 -4.487 -0.0000 2.0000 ATOM 740 C MET 47 24.402 19.883 -4.998 0.5500 1.7000 ATOM 741 O MET 47 24.573 20.402 -6.103 -0.5500 1.4000 ATOM 742 H MET 47 24.961 18.436 -2.382 0.4000 1.0000 ATOM 743 HA MET 47 26.254 18.799 -4.985 0.0000 0.0000 ATOM 744 CB MET 47 24.630 17.406 -4.779 0.0000 2.0000 ATOM 745 HB3 MET 47 23.651 17.386 -4.309 0.0000 0.0000 ATOM 746 HB2 MET 47 24.491 17.308 -5.855 0.0000 0.0000 ATOM 747 CG MET 47 25.425 16.216 -4.289 0.2650 2.0000 ATOM 748 HG3 MET 47 26.377 16.175 -4.818 0.0000 0.0000 ATOM 749 HG2 MET 47 25.615 16.324 -3.223 0.0000 0.0000 ATOM 750 SD MET 47 24.522 14.688 -4.557 -0.5300 1.8500 ATOM 751 CE MET 47 25.659 13.536 -3.847 0.2650 2.0000 ATOM 752 HE1 MET 47 25.891 13.834 -2.823 0.0000 0.0000 ATOM 753 HE2 MET 47 26.576 13.520 -4.438 0.0000 0.0000 ATOM 754 HE3 MET 47 25.205 12.549 -3.838 0.0000 0.0000 ATOM 755 N ILE 48 23.479 20.314 -4.152 -0.4000 1.5000 ATOM 756 CA ILE 48 22.602 21.442 -4.452 -0.0000 2.0000 ATOM 757 C ILE 48 23.316 22.705 -3.954 0.5500 1.7000 ATOM 758 O ILE 48 22.867 23.416 -3.059 -0.5500 1.4000 ATOM 759 H ILE 48 23.392 19.870 -3.246 0.4000 1.0000 ATOM 760 HA ILE 48 22.496 21.508 -5.533 0.0000 0.0000 ATOM 761 CB ILE 48 21.170 21.291 -3.838 0.0000 2.0000 ATOM 762 HB ILE 48 21.238 21.372 -2.753 0.0000 0.0000 ATOM 763 CG1 ILE 48 20.583 19.906 -4.179 0.0000 2.0000 ATOM 764 HG13 ILE 48 20.455 19.842 -5.259 0.0000 0.0000 ATOM 765 HG12 ILE 48 21.284 19.132 -3.873 0.0000 0.0000 ATOM 766 CG2 ILE 48 20.208 22.396 -4.380 0.0000 2.0000 ATOM 767 HG21 ILE 48 20.038 22.267 -5.446 0.0000 0.0000 ATOM 768 HG22 ILE 48 20.621 23.386 -4.190 0.0000 0.0000 ATOM 769 HG23 ILE 48 19.250 22.346 -3.860 0.0000 0.0000 ATOM 770 CD1 ILE 48 19.247 19.593 -3.516 0.0000 2.0000 ATOM 771 HD11 ILE 48 18.454 20.197 -3.956 0.0000 0.0000 ATOM 772 HD12 ILE 48 19.305 19.789 -2.445 0.0000 0.0000 ATOM 773 HD13 ILE 48 19.007 18.545 -3.670 0.0000 0.0000 ATOM 774 N SER 49 24.441 23.028 -4.568 -0.4000 1.5000 ATOM 775 CA SER 49 25.014 24.362 -4.406 -0.0000 2.0000 ATOM 776 C SER 49 24.191 25.298 -5.278 0.5500 1.7000 ATOM 777 O SER 49 24.651 25.629 -6.351 -0.5500 1.4000 ATOM 778 H SER 49 24.883 22.363 -5.189 0.4000 1.0000 ATOM 779 HA SER 49 24.939 24.681 -3.370 0.0000 0.0000 ATOM 780 CB SER 49 26.477 24.411 -4.851 0.0000 2.0000 ATOM 781 HB3 SER 49 26.551 24.099 -5.892 0.0000 0.0000 ATOM 782 HB2 SER 49 26.842 25.436 -4.761 0.0000 0.0000 ATOM 783 OG SER 49 27.284 23.560 -4.061 -0.4900 1.4000 ATOM 784 HG SER 49 26.755 22.757 -3.787 0.4900 1.0000 ATOM 785 N GLU 50 22.952 25.604 -4.905 -0.4000 1.5000 ATOM 786 CA GLU 50 22.020 26.380 -5.737 -0.0000 2.0000 ATOM 787 C GLU 50 21.923 25.758 -7.130 0.5500 1.7000 ATOM 788 O GLU 50 22.164 26.410 -8.146 -0.5500 1.4000 ATOM 789 H GLU 50 22.611 25.265 -4.006 0.4000 1.0000 ATOM 790 HA GLU 50 21.029 26.326 -5.285 0.0000 0.0000 ATOM 791 CB GLU 50 22.411 27.862 -5.786 0.0000 2.0000 ATOM 792 HB3 GLU 50 23.428 27.954 -6.159 0.0000 0.0000 ATOM 793 HB2 GLU 50 21.738 28.382 -6.468 0.0000 0.0000 ATOM 794 CG GLU 50 22.324 28.529 -4.424 -0.0000 2.0000 ATOM 795 HG3 GLU 50 21.292 28.485 -4.075 0.0000 0.0000 ATOM 796 HG2 GLU 50 22.952 27.985 -3.718 0.0000 0.0000 ATOM 797 CD GLU 50 22.780 29.972 -4.448 0.1000 1.7000 ATOM 798 OE1 GLU 50 22.418 30.736 -5.370 -0.5500 1.4000 ATOM 799 OE2 GLU 50 23.502 30.382 -3.512 -0.5500 1.4000 ATOM 800 N LEU 51 21.651 24.455 -7.142 -0.4000 1.5000 ATOM 801 CA LEU 51 21.546 23.653 -8.372 -0.0000 2.0000 ATOM 802 C LEU 51 22.855 23.752 -9.171 0.5500 1.7000 ATOM 803 O LEU 51 22.897 24.038 -10.372 -0.5500 1.4000 ATOM 804 H LEU 51 21.497 24.000 -6.255 0.4000 1.0000 ATOM 805 HA LEU 51 21.423 22.608 -8.093 0.0000 0.0000 ATOM 806 CB LEU 51 20.288 24.062 -9.163 0.0000 2.0000 ATOM 807 HB3 LEU 51 20.386 25.107 -9.454 0.0000 0.0000 ATOM 808 HB2 LEU 51 20.245 23.475 -10.070 0.0000 0.0000 ATOM 809 CG LEU 51 18.938 23.886 -8.442 0.0000 2.0000 ATOM 810 HG LEU 51 18.964 24.456 -7.515 0.0000 0.0000 ATOM 811 CD1 LEU 51 17.823 24.445 -9.310 0.0000 2.0000 ATOM 812 HD11 LEU 51 16.867 24.330 -8.797 0.0000 0.0000 ATOM 813 HD12 LEU 51 17.994 25.506 -9.484 0.0000 0.0000 ATOM 814 HD13 LEU 51 17.783 23.915 -10.263 0.0000 0.0000 ATOM 815 CD2 LEU 51 18.595 22.429 -8.097 0.0000 2.0000 ATOM 816 HD21 LEU 51 17.695 22.411 -7.481 0.0000 0.0000 ATOM 817 HD22 LEU 51 18.407 21.856 -9.005 0.0000 0.0000 ATOM 818 HD23 LEU 51 19.400 21.960 -7.541 0.0000 0.0000 ATOM 819 N ARG 52 23.932 23.555 -8.414 -0.4000 1.5000 ATOM 820 CA ARG 52 25.341 23.665 -8.835 -0.0000 2.0000 ATOM 821 C ARG 52 25.749 25.041 -9.352 0.5500 1.7000 ATOM 822 O ARG 52 26.838 25.153 -9.895 -0.5500 1.4000 ATOM 823 H ARG 52 23.767 23.350 -7.442 0.4000 1.0000 ATOM 824 HA ARG 52 25.955 23.506 -7.950 0.0000 0.0000 ATOM 825 CB ARG 52 25.726 22.586 -9.872 0.0000 2.0000 ATOM 826 HB3 ARG 52 25.025 22.630 -10.704 0.0000 0.0000 ATOM 827 HB2 ARG 52 26.715 22.805 -10.270 0.0000 0.0000 ATOM 828 CG ARG 52 25.789 21.155 -9.365 0.0000 2.0000 ATOM 829 HG3 ARG 52 24.844 20.892 -8.891 0.0000 0.0000 ATOM 830 HG2 ARG 52 25.946 20.502 -10.223 0.0000 0.0000 ATOM 831 CD ARG 52 26.937 20.940 -8.380 0.3500 2.0000 ATOM 832 HD3 ARG 52 27.854 21.354 -8.803 0.0000 0.0000 ATOM 833 HD2 ARG 52 26.709 21.465 -7.452 0.0000 0.0000 ATOM 834 NE ARG 52 27.156 19.514 -8.090 -0.3500 1.5000 ATOM 835 HE ARG 52 26.742 18.848 -8.730 0.4500 1.0000 ATOM 836 CZ ARG 52 27.864 19.014 -7.088 0.3500 1.7000 ATOM 837 NH1 ARG 52 27.928 17.726 -6.925 -0.7000 1.5000 ATOM 838 HH11 ARG 52 27.437 17.088 -7.536 0.4000 1.0000 ATOM 839 HH12 ARG 52 28.461 17.356 -6.152 0.4000 1.0000 ATOM 840 NH2 ARG 52 28.481 19.746 -6.202 -0.7000 1.5000 ATOM 841 HH21 ARG 52 28.447 20.748 -6.254 0.4000 1.0000 ATOM 842 HH22 ARG 52 28.975 19.293 -5.443 0.4000 1.0000 ATOM 843 N GLN 53 24.896 26.052 -9.246 -0.4000 1.5000 ATOM 844 CA GLN 53 25.073 27.406 -9.800 -0.0000 2.0000 ATOM 845 C GLN 53 25.201 27.447 -11.329 0.5500 1.7000 ATOM 846 O GLN 53 25.111 28.508 -11.933 -0.5500 1.4000 ATOM 847 H GLN 53 24.026 25.887 -8.746 0.4000 1.0000 ATOM 848 HA GLN 53 24.162 27.954 -9.557 0.0000 0.0000 ATOM 849 CB GLN 53 26.230 28.173 -9.131 0.0000 2.0000 ATOM 850 HB3 GLN 53 27.167 27.669 -9.353 0.0000 0.0000 ATOM 851 HB2 GLN 53 26.275 29.174 -9.554 0.0000 0.0000 ATOM 852 CG GLN 53 26.094 28.295 -7.618 0.0000 2.0000 ATOM 853 HG3 GLN 53 25.159 28.800 -7.379 0.0000 0.0000 ATOM 854 HG2 GLN 53 26.078 27.299 -7.199 0.0000 0.0000 ATOM 855 CD GLN 53 27.231 29.024 -6.945 0.5500 1.7000 ATOM 856 HE22 GLN 53 28.045 27.275 -6.372 0.3900 1.0000 ATOM 857 OE1 GLN 53 27.320 30.246 -6.961 -0.5500 1.4000 ATOM 858 NE2 GLN 53 28.104 28.281 -6.322 -0.7800 1.5000 ATOM 859 HE21 GLN 53 28.833 28.723 -5.777 0.3900 1.0000 ATOM 860 N GLN 54 25.327 26.296 -11.976 -0.4000 1.5000 ATOM 861 CA GLN 54 25.459 26.197 -13.426 -0.0000 2.0000 ATOM 862 C GLN 54 24.222 26.775 -14.082 0.5500 1.7000 ATOM 863 O GLN 54 24.307 27.411 -15.128 -0.5500 1.4000 ATOM 864 H GLN 54 25.359 25.443 -11.436 0.4000 1.0000 ATOM 865 HA GLN 54 26.333 26.755 -13.764 0.0000 0.0000 ATOM 866 CB GLN 54 25.573 24.733 -13.846 0.0000 2.0000 ATOM 867 HB3 GLN 54 24.731 24.190 -13.415 0.0000 0.0000 ATOM 868 HB2 GLN 54 25.485 24.687 -14.930 0.0000 0.0000 ATOM 869 CG GLN 54 26.864 24.031 -13.449 0.0000 2.0000 ATOM 870 HG3 GLN 54 27.708 24.579 -13.868 0.0000 0.0000 ATOM 871 HG2 GLN 54 26.959 24.018 -12.366 0.0000 0.0000 ATOM 872 CD GLN 54 26.899 22.606 -13.965 0.5500 1.7000 ATOM 873 HE22 GLN 54 28.908 22.597 -13.955 0.3900 1.0000 ATOM 874 OE1 GLN 54 25.870 21.998 -14.205 -0.5500 1.4000 ATOM 875 NE2 GLN 54 28.069 22.070 -14.151 -0.7800 1.5000 ATOM 876 HE21 GLN 54 28.116 21.131 -14.520 0.3900 1.0000 ATOM 877 N LYS 55 23.086 26.609 -13.417 -0.4000 1.5000 ATOM 878 CA LYS 55 21.809 27.148 -13.877 -0.0000 2.0000 ATOM 879 C LYS 55 21.836 28.649 -14.135 0.5500 1.7000 ATOM 880 O LYS 55 21.110 29.145 -14.987 -0.5500 1.4000 ATOM 881 H LYS 55 23.098 26.088 -12.549 0.4000 1.0000 ATOM 882 HA LYS 55 21.534 26.663 -14.812 0.0000 0.0000 ATOM 883 CB LYS 55 20.749 26.810 -12.826 0.0000 2.0000 ATOM 884 HB3 LYS 55 20.847 25.753 -12.576 0.0000 0.0000 ATOM 885 HB2 LYS 55 20.925 27.395 -11.924 0.0000 0.0000 ATOM 886 CG LYS 55 19.339 27.054 -13.316 0.0000 2.0000 ATOM 887 HG3 LYS 55 19.169 28.123 -13.437 0.0000 0.0000 ATOM 888 HG2 LYS 55 19.232 26.565 -14.283 0.0000 0.0000 ATOM 889 CD LYS 55 18.298 26.486 -12.388 0.0000 2.0000 ATOM 890 HD3 LYS 55 18.536 25.442 -12.196 0.0000 0.0000 ATOM 891 HD2 LYS 55 18.289 27.035 -11.447 0.0000 0.0000 ATOM 892 CE LYS 55 16.942 26.575 -13.063 0.3300 2.0000 ATOM 893 HE3 LYS 55 16.657 27.624 -13.155 0.0000 0.0000 ATOM 894 HE2 LYS 55 17.024 26.151 -14.067 0.0000 0.0000 ATOM 895 NZ LYS 55 15.881 25.826 -12.328 -0.3200 2.0000 ATOM 896 HZ1 LYS 55 15.007 25.890 -12.839 0.3300 0.0000 ATOM 897 HZ2 LYS 55 16.143 24.850 -12.256 0.3300 0.0000 ATOM 898 HZ3 LYS 55 15.755 26.209 -11.398 0.3300 0.0000 ATOM 899 N PHE 56 22.689 29.354 -13.409 -0.4000 1.5000 ATOM 900 CA PHE 56 22.721 30.808 -13.444 -0.0000 2.0000 ATOM 901 C PHE 56 23.936 31.400 -14.155 0.5500 1.7000 ATOM 902 O PHE 56 24.049 32.617 -14.271 -0.5500 1.4000 ATOM 903 H PHE 56 23.307 28.884 -12.762 0.4000 1.0000 ATOM 904 HA PHE 56 21.837 31.156 -13.974 0.0000 0.0000 ATOM 905 CB PHE 56 22.611 31.290 -11.999 0.

kozlac commented 6 years ago

Hello @skigirl618, can you send me your pqr file and the .in file you are giving to apbs to juan.brandi-lozano@pnnl.gov? I think the pqr above isn't complete. Thanks!!

skigirl618 commented 6 years ago

Hello Juan,

I sent you the files so I am just checking that they made it to you!

Sincerely, Abbey

On 2018-04-17 23:15, Juan wrote:

Hello @skigirl618 [1], can you send me your pqr file and the .in file you are giving to apbs to juan.brandi-lozano@pnnl.gov? I think the pqr above isn't complete. Thanks!!

-- You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub [2], or mute the thread [3].

*

Links:

[1] https://github.com/skigirl618 [2] https://github.com/Electrostatics/apbs-pdb2pqr/issues/512#issuecomment-382172742 [3] https://github.com/notifications/unsubscribe-auth/AjMUEORORL7z5a4ZzIo499PME2oUygefks5tpmmGgaJpZM4TY4jY

kozlac commented 6 years ago

Hi!! Yes, I got them. Let me have a look at them and I'll get back to you as soon as possible.

--Juan Brandi

kozlac commented 6 years ago

Hello @skigirl618 , were you able to run your job?

skigirl618 commented 6 years ago

Hello Juan,

Sorry for not responding! Yes I could run it on that website!

Sincerely, Abbey

On 2018-04-24 18:52, Juan wrote:

Hello @skigirl618 [1] , were you able to run your job?

-- You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub [2], or mute the thread [3].

*

Links:

[1] https://github.com/skigirl618 [2] https://github.com/Electrostatics/apbs-pdb2pqr/issues/512#issuecomment-384022457 [3] https://github.com/notifications/unsubscribe-auth/AjMUEAjTis63dVDkWCWsHgXFvKvtLip8ks5tr2ZHgaJpZM4TY4jY

kozlac commented 6 years ago

The problems was concatenated columns in the pqr file. Solution is to make sure there is at least one space between columns.