USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 133 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ -108:sc= 0.153 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.529 USER MOD Single : A 12 ASN : amide:sc= 1.2 K(o=1.2,f=-0.03) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.594 0.246 -1.964 1.00 0.00 N ATOM 2 CA SER A 1 -13.547 -1.193 -1.650 1.00 0.00 C ATOM 3 C SER A 1 -12.562 -1.432 -0.511 1.00 0.00 C ATOM 4 O SER A 1 -11.721 -0.578 -0.235 1.00 0.00 O ATOM 5 CB SER A 1 -13.182 -1.999 -2.904 1.00 0.00 C ATOM 6 OG SER A 1 -11.924 -1.591 -3.402 1.00 0.00 O ATOM 0 H1 SER A 1 -14.497 0.644 -1.636 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.808 0.732 -1.486 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.509 0.380 -2.992 1.00 0.00 H new ATOM 0 HA SER A 1 -14.530 -1.533 -1.323 1.00 0.00 H new ATOM 0 HB2 SER A 1 -13.159 -3.063 -2.667 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.946 -1.860 -3.669 1.00 0.00 H new ATOM 0 HG SER A 1 -11.703 -2.114 -4.201 1.00 0.00 H new ATOM 12 N LEU A 2 -12.647 -2.602 0.130 1.00 0.00 N ATOM 13 CA LEU A 2 -11.662 -3.047 1.114 1.00 0.00 C ATOM 14 C LEU A 2 -10.273 -3.150 0.482 1.00 0.00 C ATOM 15 O LEU A 2 -9.267 -2.840 1.110 1.00 0.00 O ATOM 16 CB LEU A 2 -12.113 -4.410 1.658 1.00 0.00 C ATOM 17 CG LEU A 2 -11.489 -4.765 3.019 1.00 0.00 C ATOM 18 CD1 LEU A 2 -12.523 -5.415 3.948 1.00 0.00 C ATOM 19 CD2 LEU A 2 -10.335 -5.735 2.803 1.00 0.00 C ATOM 0 H LEU A 2 -13.405 -3.268 -0.021 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.596 -2.324 1.927 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.199 -4.413 1.753 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.854 -5.184 0.936 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.133 -3.846 3.485 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.054 -5.655 4.902 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.349 -4.723 4.113 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.901 -6.329 3.489 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.889 -5.990 3.764 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.706 -6.641 2.323 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.583 -5.269 2.166 1.00 0.00 H new ATOM 31 N PHE A 3 -10.237 -3.535 -0.794 1.00 0.00 N ATOM 32 CA PHE A 3 -9.006 -3.561 -1.582 1.00 0.00 C ATOM 33 C PHE A 3 -8.429 -2.163 -1.727 1.00 0.00 C ATOM 34 O PHE A 3 -7.236 -1.956 -1.534 1.00 0.00 O ATOM 35 CB PHE A 3 -9.286 -4.137 -2.974 1.00 0.00 C ATOM 36 CG PHE A 3 -8.084 -4.829 -3.587 1.00 0.00 C ATOM 37 CD1 PHE A 3 -7.084 -4.070 -4.227 1.00 0.00 C ATOM 38 CD2 PHE A 3 -7.944 -6.228 -3.493 1.00 0.00 C ATOM 39 CE1 PHE A 3 -5.953 -4.704 -4.770 1.00 0.00 C ATOM 40 CE2 PHE A 3 -6.813 -6.861 -4.039 1.00 0.00 C ATOM 41 CZ PHE A 3 -5.818 -6.100 -4.677 1.00 0.00 C ATOM 0 H PHE A 3 -11.063 -3.838 -1.311 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.284 -4.190 -1.062 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.111 -4.847 -2.907 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.610 -3.333 -3.634 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.187 -2.997 -4.301 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.706 -6.815 -3.001 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.188 -4.119 -5.258 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.709 -7.934 -3.968 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.950 -6.588 -5.096 1.00 0.00 H new ATOM 51 N GLY A 4 -9.305 -1.211 -2.046 1.00 0.00 N ATOM 52 CA GLY A 4 -9.005 0.212 -1.996 1.00 0.00 C ATOM 53 C GLY A 4 -8.412 0.608 -0.641 1.00 0.00 C ATOM 54 O GLY A 4 -7.380 1.270 -0.614 1.00 0.00 O ATOM 0 H GLY A 4 -10.257 -1.414 -2.351 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.304 0.466 -2.791 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.915 0.784 -2.179 1.00 0.00 H new ATOM 58 N ALA A 5 -9.026 0.187 0.473 1.00 0.00 N ATOM 59 CA ALA A 5 -8.515 0.478 1.813 1.00 0.00 C ATOM 60 C ALA A 5 -7.138 -0.153 2.077 1.00 0.00 C ATOM 61 O ALA A 5 -6.330 0.462 2.765 1.00 0.00 O ATOM 62 CB ALA A 5 -9.532 0.045 2.874 1.00 0.00 C ATOM 0 H ALA A 5 -9.886 -0.362 0.468 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.373 1.557 1.875 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.139 0.267 3.866 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.467 0.586 2.724 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.714 -1.026 2.787 1.00 0.00 H new ATOM 68 N ILE A 6 -6.852 -1.341 1.525 1.00 0.00 N ATOM 69 CA ILE A 6 -5.540 -1.943 1.397 1.00 0.00 C ATOM 70 C ILE A 6 -4.658 -1.021 0.543 1.00 0.00 C ATOM 71 O ILE A 6 -3.901 -0.197 1.058 1.00 0.00 O ATOM 72 CB ILE A 6 -5.663 -3.437 1.015 1.00 0.00 C ATOM 73 CG1 ILE A 6 -6.342 -4.204 2.179 1.00 0.00 C ATOM 74 CG2 ILE A 6 -4.285 -4.052 0.760 1.00 0.00 C ATOM 75 CD1 ILE A 6 -6.765 -5.629 1.816 1.00 0.00 C ATOM 0 H ILE A 6 -7.584 -1.935 1.135 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.998 -2.009 2.341 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.257 -3.513 0.104 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.656 -4.243 3.025 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.220 -3.647 2.506 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.399 -5.103 0.493 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.795 -3.521 -0.057 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.678 -3.970 1.661 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.232 -6.101 2.680 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.476 -5.598 0.991 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.888 -6.204 1.518 1.00 0.00 H new ATOM 87 N ALA A 7 -4.644 -1.282 -0.757 1.00 0.00 N ATOM 88 CA ALA A 7 -3.765 -0.701 -1.761 1.00 0.00 C ATOM 89 C ALA A 7 -3.643 0.825 -1.650 1.00 0.00 C ATOM 90 O ALA A 7 -2.552 1.347 -1.841 1.00 0.00 O ATOM 91 CB ALA A 7 -4.271 -1.099 -3.151 1.00 0.00 C ATOM 0 H ALA A 7 -5.294 -1.954 -1.166 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.763 -1.094 -1.591 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.620 -0.669 -3.912 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.268 -2.185 -3.242 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.286 -0.726 -3.289 1.00 0.00 H new ATOM 97 N GLY A 8 -4.715 1.547 -1.309 1.00 0.00 N ATOM 98 CA GLY A 8 -4.696 3.001 -1.175 1.00 0.00 C ATOM 99 C GLY A 8 -3.945 3.495 0.064 1.00 0.00 C ATOM 100 O GLY A 8 -3.422 4.607 0.036 1.00 0.00 O ATOM 0 H GLY A 8 -5.627 1.132 -1.117 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.236 3.433 -2.064 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.722 3.367 -1.137 1.00 0.00 H new ATOM 104 N PHE A 9 -3.852 2.692 1.134 1.00 0.00 N ATOM 105 CA PHE A 9 -2.945 2.976 2.248 1.00 0.00 C ATOM 106 C PHE A 9 -1.498 2.762 1.795 1.00 0.00 C ATOM 107 O PHE A 9 -0.607 3.512 2.193 1.00 0.00 O ATOM 108 CB PHE A 9 -3.304 2.101 3.468 1.00 0.00 C ATOM 109 CG PHE A 9 -2.134 1.467 4.203 1.00 0.00 C ATOM 110 CD1 PHE A 9 -1.325 2.246 5.052 1.00 0.00 C ATOM 111 CD2 PHE A 9 -1.827 0.106 4.003 1.00 0.00 C ATOM 112 CE1 PHE A 9 -0.228 1.667 5.712 1.00 0.00 C ATOM 113 CE2 PHE A 9 -0.731 -0.475 4.667 1.00 0.00 C ATOM 114 CZ PHE A 9 0.068 0.305 5.523 1.00 0.00 C ATOM 0 H PHE A 9 -4.398 1.838 1.248 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.052 4.016 2.556 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.863 2.712 4.176 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.972 1.306 3.136 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.548 3.293 5.197 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.434 -0.492 3.339 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.388 2.268 6.365 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.503 -1.520 4.520 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.908 -0.142 6.034 1.00 0.00 H new ATOM 124 N ILE A 10 -1.266 1.735 0.973 1.00 0.00 N ATOM 125 CA ILE A 10 0.024 1.381 0.439 1.00 0.00 C ATOM 126 C ILE A 10 0.536 2.495 -0.493 1.00 0.00 C ATOM 127 O ILE A 10 1.619 3.033 -0.237 1.00 0.00 O ATOM 128 CB ILE A 10 -0.137 -0.041 -0.146 1.00 0.00 C ATOM 129 CG1 ILE A 10 0.367 -1.038 0.904 1.00 0.00 C ATOM 130 CG2 ILE A 10 0.555 -0.292 -1.469 1.00 0.00 C ATOM 131 CD1 ILE A 10 -0.068 -2.473 0.643 1.00 0.00 C ATOM 0 H ILE A 10 -2.009 1.112 0.657 1.00 0.00 H new ATOM 0 HA ILE A 10 0.826 1.322 1.175 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.196 -0.164 -0.371 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.456 -0.998 0.937 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.007 -0.731 1.886 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.375 -1.320 -1.784 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.162 0.392 -2.221 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.627 -0.130 -1.356 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.326 -3.121 1.426 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.157 -2.528 0.639 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.315 -2.799 -0.324 1.00 0.00 H new ATOM 143 N GLU A 11 -0.245 2.855 -1.524 1.00 0.00 N ATOM 144 CA GLU A 11 0.037 3.810 -2.603 1.00 0.00 C ATOM 145 C GLU A 11 0.088 5.245 -2.058 1.00 0.00 C ATOM 146 O GLU A 11 -0.778 6.084 -2.315 1.00 0.00 O ATOM 147 CB GLU A 11 -1.027 3.672 -3.712 1.00 0.00 C ATOM 148 CG GLU A 11 -0.906 2.380 -4.537 1.00 0.00 C ATOM 149 CD GLU A 11 0.310 2.317 -5.472 1.00 0.00 C ATOM 150 OE1 GLU A 11 1.107 3.282 -5.481 1.00 0.00 O ATOM 151 OE2 GLU A 11 0.412 1.292 -6.182 1.00 0.00 O ATOM 0 H GLU A 11 -1.174 2.447 -1.631 1.00 0.00 H new ATOM 0 HA GLU A 11 1.014 3.586 -3.030 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.017 3.710 -3.258 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.951 4.528 -4.383 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.863 1.533 -3.853 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.810 2.262 -5.134 1.00 0.00 H new ATOM 158 N ASN A 12 1.084 5.493 -1.211 1.00 0.00 N ATOM 159 CA ASN A 12 1.186 6.630 -0.309 1.00 0.00 C ATOM 160 C ASN A 12 2.569 6.633 0.332 1.00 0.00 C ATOM 161 O ASN A 12 3.244 7.659 0.335 1.00 0.00 O ATOM 162 CB ASN A 12 0.131 6.489 0.807 1.00 0.00 C ATOM 163 CG ASN A 12 -0.896 7.615 0.787 1.00 0.00 C ATOM 164 OD1 ASN A 12 -1.062 8.337 1.763 1.00 0.00 O ATOM 165 ND2 ASN A 12 -1.593 7.792 -0.326 1.00 0.00 N ATOM 0 H ASN A 12 1.886 4.868 -1.134 1.00 0.00 H new ATOM 0 HA ASN A 12 1.024 7.553 -0.865 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.381 5.533 0.699 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.631 6.475 1.775 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.283 8.541 -0.382 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.439 7.180 -1.127 1.00 0.00 H new ATOM 172 N GLY A 13 2.967 5.488 0.903 1.00 0.00 N ATOM 173 CA GLY A 13 4.158 5.404 1.734 1.00 0.00 C ATOM 174 C GLY A 13 4.743 4.003 1.883 1.00 0.00 C ATOM 175 O GLY A 13 5.819 3.894 2.469 1.00 0.00 O ATOM 0 H GLY A 13 2.470 4.603 0.798 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.922 6.058 1.314 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.919 5.789 2.725 1.00 0.00 H new ATOM 179 N TRP A 14 4.113 2.946 1.339 1.00 0.00 N ATOM 180 CA TRP A 14 4.715 1.614 1.334 1.00 0.00 C ATOM 181 C TRP A 14 6.064 1.653 0.625 1.00 0.00 C ATOM 182 O TRP A 14 7.012 0.985 1.037 1.00 0.00 O ATOM 183 CB TRP A 14 3.765 0.608 0.663 1.00 0.00 C ATOM 184 CG TRP A 14 4.131 0.079 -0.699 1.00 0.00 C ATOM 185 CD1 TRP A 14 4.663 -1.139 -0.889 1.00 0.00 C ATOM 186 CD2 TRP A 14 4.079 0.681 -2.035 1.00 0.00 C ATOM 187 NE1 TRP A 14 4.912 -1.361 -2.224 1.00 0.00 N ATOM 188 CE2 TRP A 14 4.626 -0.246 -2.973 1.00 0.00 C ATOM 189 CE3 TRP A 14 3.677 1.926 -2.555 1.00 0.00 C ATOM 190 CZ2 TRP A 14 4.797 0.052 -4.332 1.00 0.00 C ATOM 191 CZ3 TRP A 14 3.796 2.228 -3.924 1.00 0.00 C ATOM 192 CH2 TRP A 14 4.368 1.300 -4.811 1.00 0.00 C ATOM 0 H TRP A 14 3.193 2.994 0.901 1.00 0.00 H new ATOM 0 HA TRP A 14 4.881 1.291 2.362 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.657 -0.245 1.333 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.785 1.078 0.585 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.868 -1.848 -0.101 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.263 -2.239 -2.607 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.267 2.668 -1.886 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 5.251 -0.666 -4.999 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 3.445 3.179 -4.296 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.477 1.546 -5.857 1.00 0.00 H new ATOM 203 N GLU A 15 6.135 2.472 -0.429 1.00 0.00 N ATOM 204 CA GLU A 15 7.293 2.536 -1.306 1.00 0.00 C ATOM 205 C GLU A 15 8.552 2.972 -0.544 1.00 0.00 C ATOM 206 O GLU A 15 9.651 2.508 -0.841 1.00 0.00 O ATOM 207 CB GLU A 15 7.015 3.435 -2.519 1.00 0.00 C ATOM 208 CG GLU A 15 7.600 2.769 -3.773 1.00 0.00 C ATOM 209 CD GLU A 15 7.377 3.591 -5.048 1.00 0.00 C ATOM 210 OE1 GLU A 15 7.591 4.823 -4.994 1.00 0.00 O ATOM 211 OE2 GLU A 15 7.020 2.970 -6.075 1.00 0.00 O ATOM 0 H GLU A 15 5.384 3.109 -0.693 1.00 0.00 H new ATOM 0 HA GLU A 15 7.484 1.531 -1.683 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.942 3.587 -2.638 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.462 4.418 -2.370 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.669 2.614 -3.630 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.149 1.785 -3.899 1.00 0.00 H new ATOM 218 N GLY A 16 8.375 3.780 0.511 1.00 0.00 N ATOM 219 CA GLY A 16 9.439 4.247 1.390 1.00 0.00 C ATOM 220 C GLY A 16 9.946 3.184 2.366 1.00 0.00 C ATOM 221 O GLY A 16 10.705 3.531 3.267 1.00 0.00 O ATOM 0 H GLY A 16 7.456 4.133 0.778 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.273 4.595 0.781 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.078 5.105 1.957 1.00 0.00 H new ATOM 225 N MET A 17 9.507 1.925 2.230 1.00 0.00 N ATOM 226 CA MET A 17 9.898 0.799 3.076 1.00 0.00 C ATOM 227 C MET A 17 10.330 -0.420 2.244 1.00 0.00 C ATOM 228 O MET A 17 10.524 -1.502 2.799 1.00 0.00 O ATOM 229 CB MET A 17 8.735 0.443 4.022 1.00 0.00 C ATOM 230 CG MET A 17 8.213 1.645 4.820 1.00 0.00 C ATOM 231 SD MET A 17 6.947 1.235 6.051 1.00 0.00 S ATOM 232 CE MET A 17 6.572 2.909 6.630 1.00 0.00 C ATOM 0 H MET A 17 8.846 1.658 1.500 1.00 0.00 H new ATOM 0 HA MET A 17 10.764 1.095 3.667 1.00 0.00 H new ATOM 0 HB2 MET A 17 7.917 0.020 3.438 1.00 0.00 H new ATOM 0 HB3 MET A 17 9.064 -0.330 4.716 1.00 0.00 H new ATOM 0 HG2 MET A 17 9.053 2.122 5.325 1.00 0.00 H new ATOM 0 HG3 MET A 17 7.802 2.377 4.124 1.00 0.00 H new ATOM 0 HE1 MET A 17 5.803 2.863 7.402 1.00 0.00 H new ATOM 0 HE2 MET A 17 7.474 3.362 7.042 1.00 0.00 H new ATOM 0 HE3 MET A 17 6.213 3.511 5.795 1.00 0.00 H new ATOM 242 N ILE A 18 10.433 -0.284 0.913 1.00 0.00 N ATOM 243 CA ILE A 18 10.742 -1.385 0.000 1.00 0.00 C ATOM 244 C ILE A 18 12.212 -1.805 0.115 1.00 0.00 C ATOM 245 O ILE A 18 12.518 -2.986 -0.030 1.00 0.00 O ATOM 246 CB ILE A 18 10.380 -0.946 -1.437 1.00 0.00 C ATOM 247 CG1 ILE A 18 8.870 -0.676 -1.534 1.00 0.00 C ATOM 248 CG2 ILE A 18 10.790 -1.940 -2.534 1.00 0.00 C ATOM 249 CD1 ILE A 18 7.965 -1.908 -1.429 1.00 0.00 C ATOM 0 H ILE A 18 10.301 0.609 0.438 1.00 0.00 H new ATOM 0 HA ILE A 18 10.152 -2.262 0.265 1.00 0.00 H new ATOM 0 HB ILE A 18 10.957 -0.040 -1.620 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.593 0.023 -0.745 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.669 -0.180 -2.484 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.496 -1.549 -3.508 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.870 -2.082 -2.511 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.295 -2.896 -2.363 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.922 -1.601 -1.510 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.202 -2.603 -2.234 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.126 -2.397 -0.468 1.00 0.00 H new ATOM 261 N ASP A 19 13.097 -0.836 0.375 1.00 0.00 N ATOM 262 CA ASP A 19 14.502 -0.938 0.789 1.00 0.00 C ATOM 263 C ASP A 19 15.392 -1.872 -0.056 1.00 0.00 C ATOM 264 O ASP A 19 16.488 -2.244 0.363 1.00 0.00 O ATOM 265 CB ASP A 19 14.566 -1.208 2.310 1.00 0.00 C ATOM 266 CG ASP A 19 14.035 -0.050 3.173 1.00 0.00 C ATOM 267 OD1 ASP A 19 13.218 0.753 2.662 1.00 0.00 O ATOM 268 OD2 ASP A 19 14.462 0.019 4.346 1.00 0.00 O ATOM 0 H ASP A 19 12.818 0.141 0.292 1.00 0.00 H new ATOM 0 HA ASP A 19 14.962 0.028 0.580 1.00 0.00 H new ATOM 0 HB2 ASP A 19 13.992 -2.107 2.534 1.00 0.00 H new ATOM 0 HB3 ASP A 19 15.600 -1.412 2.589 1.00 0.00 H new ATOM 273 N GLY A 20 14.943 -2.224 -1.264 1.00 0.00 N ATOM 274 CA GLY A 20 15.560 -3.204 -2.154 1.00 0.00 C ATOM 275 C GLY A 20 15.718 -2.712 -3.594 1.00 0.00 C ATOM 276 O GLY A 20 15.926 -3.529 -4.490 1.00 0.00 O ATOM 0 H GLY A 20 14.100 -1.813 -1.664 1.00 0.00 H new ATOM 0 HA2 GLY A 20 16.541 -3.472 -1.761 1.00 0.00 H new ATOM 0 HA3 GLY A 20 14.957 -4.112 -2.154 1.00 0.00 H new TER 280 GLY A 20