USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=3 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+ -109:sc= 0.135 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.567 USER MOD Single : A 12 ASN : amide:sc= 1.17 K(o=1.2,f=-0.055) USER MOD Single : A 17 MET CE :methyl -176:sc= 0 (180deg=-0.017) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.635 -0.011 -1.009 1.00 0.00 N ATOM 2 CA SER A 1 -13.428 -1.466 -0.889 1.00 0.00 C ATOM 3 C SER A 1 -12.301 -1.740 0.097 1.00 0.00 C ATOM 4 O SER A 1 -11.490 -0.854 0.363 1.00 0.00 O ATOM 5 CB SER A 1 -13.143 -2.078 -2.268 1.00 0.00 C ATOM 6 OG SER A 1 -11.997 -1.487 -2.846 1.00 0.00 O ATOM 0 H1 SER A 1 -14.533 0.251 -0.554 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.852 0.491 -0.544 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.667 0.253 -2.014 1.00 0.00 H new ATOM 0 HA SER A 1 -14.334 -1.937 -0.506 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.995 -3.154 -2.171 1.00 0.00 H new ATOM 0 HB3 SER A 1 -14.003 -1.932 -2.922 1.00 0.00 H new ATOM 0 HG SER A 1 -11.829 -1.890 -3.723 1.00 0.00 H new ATOM 12 N LEU A 2 -12.232 -2.970 0.621 1.00 0.00 N ATOM 13 CA LEU A 2 -11.108 -3.408 1.448 1.00 0.00 C ATOM 14 C LEU A 2 -9.804 -3.353 0.646 1.00 0.00 C ATOM 15 O LEU A 2 -8.755 -3.013 1.178 1.00 0.00 O ATOM 16 CB LEU A 2 -11.387 -4.832 1.956 1.00 0.00 C ATOM 17 CG LEU A 2 -10.719 -5.151 3.304 1.00 0.00 C ATOM 18 CD1 LEU A 2 -11.621 -6.035 4.177 1.00 0.00 C ATOM 19 CD2 LEU A 2 -9.408 -5.878 3.053 1.00 0.00 C ATOM 0 H LEU A 2 -12.949 -3.682 0.483 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.997 -2.742 2.303 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.464 -4.969 2.053 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.041 -5.548 1.211 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.542 -4.212 3.829 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.121 -6.243 5.123 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.561 -5.518 4.369 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.822 -6.973 3.659 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.930 -6.106 4.006 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.603 -6.805 2.514 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.749 -5.245 2.459 1.00 0.00 H new ATOM 31 N PHE A 3 -9.890 -3.624 -0.659 1.00 0.00 N ATOM 32 CA PHE A 3 -8.754 -3.491 -1.571 1.00 0.00 C ATOM 33 C PHE A 3 -8.294 -2.043 -1.659 1.00 0.00 C ATOM 34 O PHE A 3 -7.102 -1.758 -1.600 1.00 0.00 O ATOM 35 CB PHE A 3 -9.139 -3.983 -2.970 1.00 0.00 C ATOM 36 CG PHE A 3 -7.974 -4.579 -3.737 1.00 0.00 C ATOM 37 CD1 PHE A 3 -7.034 -3.735 -4.360 1.00 0.00 C ATOM 38 CD2 PHE A 3 -7.812 -5.976 -3.810 1.00 0.00 C ATOM 39 CE1 PHE A 3 -5.941 -4.283 -5.054 1.00 0.00 C ATOM 40 CE2 PHE A 3 -6.720 -6.524 -4.506 1.00 0.00 C ATOM 41 CZ PHE A 3 -5.784 -5.679 -5.128 1.00 0.00 C ATOM 0 H PHE A 3 -10.748 -3.941 -1.111 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.937 -4.098 -1.180 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.927 -4.731 -2.881 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.552 -3.151 -3.540 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.153 -2.663 -4.304 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.528 -6.628 -3.331 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.222 -3.633 -5.530 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.600 -7.596 -4.563 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.946 -6.101 -5.662 1.00 0.00 H new ATOM 51 N GLY A 4 -9.266 -1.138 -1.779 1.00 0.00 N ATOM 52 CA GLY A 4 -9.060 0.295 -1.634 1.00 0.00 C ATOM 53 C GLY A 4 -8.331 0.620 -0.329 1.00 0.00 C ATOM 54 O GLY A 4 -7.342 1.345 -0.360 1.00 0.00 O ATOM 0 H GLY A 4 -10.233 -1.389 -1.983 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.482 0.669 -2.479 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.022 0.807 -1.653 1.00 0.00 H new ATOM 58 N ALA A 5 -8.790 0.069 0.804 1.00 0.00 N ATOM 59 CA ALA A 5 -8.157 0.278 2.104 1.00 0.00 C ATOM 60 C ALA A 5 -6.717 -0.259 2.151 1.00 0.00 C ATOM 61 O ALA A 5 -5.869 0.380 2.766 1.00 0.00 O ATOM 62 CB ALA A 5 -9.016 -0.335 3.216 1.00 0.00 C ATOM 0 H ALA A 5 -9.612 -0.534 0.839 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.088 1.354 2.265 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.534 -0.173 4.180 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.999 0.136 3.218 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.127 -1.405 3.042 1.00 0.00 H new ATOM 68 N ILE A 6 -6.429 -1.391 1.493 1.00 0.00 N ATOM 69 CA ILE A 6 -5.110 -1.892 1.155 1.00 0.00 C ATOM 70 C ILE A 6 -4.372 -0.833 0.328 1.00 0.00 C ATOM 71 O ILE A 6 -3.592 -0.037 0.854 1.00 0.00 O ATOM 72 CB ILE A 6 -5.199 -3.345 0.627 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.685 -4.272 1.770 1.00 0.00 C ATOM 74 CG2 ILE A 6 -3.835 -3.841 0.138 1.00 0.00 C ATOM 75 CD1 ILE A 6 -6.133 -5.657 1.296 1.00 0.00 C ATOM 0 H ILE A 6 -7.167 -2.014 1.166 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.461 -2.023 2.021 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.898 -3.363 -0.209 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.881 -4.390 2.496 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.514 -3.790 2.288 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.929 -4.864 -0.227 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.482 -3.199 -0.669 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.121 -3.814 0.961 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.459 -6.247 2.153 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.959 -5.551 0.593 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.300 -6.160 0.804 1.00 0.00 H new ATOM 87 N ALA A 7 -4.490 -0.946 -0.988 1.00 0.00 N ATOM 88 CA ALA A 7 -3.749 -0.203 -1.996 1.00 0.00 C ATOM 89 C ALA A 7 -3.679 1.303 -1.703 1.00 0.00 C ATOM 90 O ALA A 7 -2.629 1.901 -1.907 1.00 0.00 O ATOM 91 CB ALA A 7 -4.378 -0.462 -3.368 1.00 0.00 C ATOM 0 H ALA A 7 -5.149 -1.602 -1.406 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.718 -0.558 -1.981 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.829 0.091 -4.130 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.336 -1.528 -3.592 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.417 -0.134 -3.360 1.00 0.00 H new ATOM 97 N GLY A 8 -4.749 1.918 -1.188 1.00 0.00 N ATOM 98 CA GLY A 8 -4.783 3.345 -0.881 1.00 0.00 C ATOM 99 C GLY A 8 -3.915 3.741 0.317 1.00 0.00 C ATOM 100 O GLY A 8 -3.476 4.887 0.378 1.00 0.00 O ATOM 0 H GLY A 8 -5.620 1.433 -0.972 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.453 3.903 -1.757 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.814 3.640 -0.684 1.00 0.00 H new ATOM 104 N PHE A 9 -3.639 2.822 1.252 1.00 0.00 N ATOM 105 CA PHE A 9 -2.624 3.026 2.285 1.00 0.00 C ATOM 106 C PHE A 9 -1.224 2.881 1.680 1.00 0.00 C ATOM 107 O PHE A 9 -0.302 3.590 2.080 1.00 0.00 O ATOM 108 CB PHE A 9 -2.849 2.033 3.447 1.00 0.00 C ATOM 109 CG PHE A 9 -1.594 1.448 4.075 1.00 0.00 C ATOM 110 CD1 PHE A 9 -0.758 2.248 4.876 1.00 0.00 C ATOM 111 CD2 PHE A 9 -1.236 0.110 3.814 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.422 1.713 5.423 1.00 0.00 C ATOM 113 CE2 PHE A 9 -0.056 -0.426 4.363 1.00 0.00 C ATOM 114 CZ PHE A 9 0.772 0.374 5.169 1.00 0.00 C ATOM 0 H PHE A 9 -4.113 1.921 1.311 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.709 4.036 2.687 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.419 2.539 4.226 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.466 1.212 3.083 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.024 3.276 5.071 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.869 -0.505 3.191 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.060 2.330 6.038 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.213 -1.453 4.165 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.676 -0.038 5.593 1.00 0.00 H new ATOM 124 N ILE A 10 -1.057 1.953 0.734 1.00 0.00 N ATOM 125 CA ILE A 10 0.201 1.603 0.130 1.00 0.00 C ATOM 126 C ILE A 10 0.659 2.772 -0.758 1.00 0.00 C ATOM 127 O ILE A 10 1.763 3.279 -0.552 1.00 0.00 O ATOM 128 CB ILE A 10 -0.045 0.234 -0.542 1.00 0.00 C ATOM 129 CG1 ILE A 10 0.378 -0.845 0.467 1.00 0.00 C ATOM 130 CG2 ILE A 10 0.652 -0.037 -1.861 1.00 0.00 C ATOM 131 CD1 ILE A 10 -0.059 -2.247 0.068 1.00 0.00 C ATOM 0 H ILE A 10 -1.837 1.411 0.363 1.00 0.00 H new ATOM 0 HA ILE A 10 1.043 1.469 0.809 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.103 0.228 -0.804 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.463 -0.827 0.574 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.043 -0.605 1.443 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.387 -1.034 -2.214 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.339 0.704 -2.597 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.731 0.024 -1.721 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.272 -2.960 0.823 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.146 -2.281 -0.012 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.383 -2.506 -0.894 1.00 0.00 H new ATOM 143 N GLU A 11 -0.177 3.222 -1.703 1.00 0.00 N ATOM 144 CA GLU A 11 0.132 4.208 -2.742 1.00 0.00 C ATOM 145 C GLU A 11 0.299 5.613 -2.134 1.00 0.00 C ATOM 146 O GLU A 11 -0.556 6.489 -2.274 1.00 0.00 O ATOM 147 CB GLU A 11 -0.954 4.170 -3.833 1.00 0.00 C ATOM 148 CG GLU A 11 -0.962 2.867 -4.650 1.00 0.00 C ATOM 149 CD GLU A 11 0.277 2.718 -5.537 1.00 0.00 C ATOM 150 OE1 GLU A 11 1.334 2.340 -4.984 1.00 0.00 O ATOM 151 OE2 GLU A 11 0.151 2.983 -6.752 1.00 0.00 O ATOM 0 H GLU A 11 -1.139 2.888 -1.765 1.00 0.00 H new ATOM 0 HA GLU A 11 1.084 3.955 -3.208 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.930 4.302 -3.367 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.807 5.012 -4.509 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.021 2.017 -3.970 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.856 2.839 -5.274 1.00 0.00 H new ATOM 158 N ASN A 12 1.385 5.789 -1.380 1.00 0.00 N ATOM 159 CA ASN A 12 1.619 6.827 -0.380 1.00 0.00 C ATOM 160 C ASN A 12 3.042 6.677 0.158 1.00 0.00 C ATOM 161 O ASN A 12 3.839 7.608 0.104 1.00 0.00 O ATOM 162 CB ASN A 12 0.660 6.616 0.811 1.00 0.00 C ATOM 163 CG ASN A 12 -0.389 7.714 0.960 1.00 0.00 C ATOM 164 OD1 ASN A 12 -0.472 8.366 1.994 1.00 0.00 O ATOM 165 ND2 ASN A 12 -1.201 7.947 -0.058 1.00 0.00 N ATOM 0 H ASN A 12 2.184 5.160 -1.460 1.00 0.00 H new ATOM 0 HA ASN A 12 1.464 7.806 -0.834 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.155 5.657 0.693 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.244 6.557 1.730 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.909 8.678 0.011 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.119 7.396 -0.912 1.00 0.00 H new ATOM 172 N GLY A 13 3.310 5.501 0.739 1.00 0.00 N ATOM 173 CA GLY A 13 4.454 5.233 1.600 1.00 0.00 C ATOM 174 C GLY A 13 4.846 3.756 1.624 1.00 0.00 C ATOM 175 O GLY A 13 5.784 3.396 2.331 1.00 0.00 O ATOM 0 H GLY A 13 2.711 4.685 0.614 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.304 5.824 1.260 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.224 5.559 2.614 1.00 0.00 H new ATOM 179 N TRP A 14 4.189 2.919 0.807 1.00 0.00 N ATOM 180 CA TRP A 14 4.584 1.558 0.463 1.00 0.00 C ATOM 181 C TRP A 14 6.068 1.466 0.182 1.00 0.00 C ATOM 182 O TRP A 14 6.708 0.498 0.580 1.00 0.00 O ATOM 183 CB TRP A 14 3.816 1.160 -0.801 1.00 0.00 C ATOM 184 CG TRP A 14 4.247 -0.051 -1.566 1.00 0.00 C ATOM 185 CD1 TRP A 14 4.718 -1.190 -1.026 1.00 0.00 C ATOM 186 CD2 TRP A 14 4.266 -0.263 -3.011 1.00 0.00 C ATOM 187 NE1 TRP A 14 4.986 -2.105 -2.018 1.00 0.00 N ATOM 188 CE2 TRP A 14 4.780 -1.567 -3.270 1.00 0.00 C ATOM 189 CE3 TRP A 14 3.924 0.519 -4.133 1.00 0.00 C ATOM 190 CZ2 TRP A 14 4.985 -2.055 -4.570 1.00 0.00 C ATOM 191 CZ3 TRP A 14 4.100 0.035 -5.443 1.00 0.00 C ATOM 192 CH2 TRP A 14 4.638 -1.245 -5.664 1.00 0.00 C ATOM 0 H TRP A 14 3.321 3.195 0.347 1.00 0.00 H new ATOM 0 HA TRP A 14 4.359 0.897 1.300 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.773 1.016 -0.519 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.847 2.008 -1.485 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.864 -1.361 0.030 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.298 -3.061 -1.848 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.519 1.509 -3.984 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 5.403 -3.038 -4.727 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 3.820 0.651 -6.284 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.784 -1.604 -6.672 1.00 0.00 H new ATOM 203 N GLU A 15 6.612 2.481 -0.484 1.00 0.00 N ATOM 204 CA GLU A 15 8.017 2.440 -0.871 1.00 0.00 C ATOM 205 C GLU A 15 8.927 2.411 0.368 1.00 0.00 C ATOM 206 O GLU A 15 9.934 1.703 0.375 1.00 0.00 O ATOM 207 CB GLU A 15 8.364 3.623 -1.785 1.00 0.00 C ATOM 208 CG GLU A 15 7.602 3.569 -3.116 1.00 0.00 C ATOM 209 CD GLU A 15 8.012 4.727 -4.028 1.00 0.00 C ATOM 210 OE1 GLU A 15 7.425 5.819 -3.861 1.00 0.00 O ATOM 211 OE2 GLU A 15 8.913 4.508 -4.867 1.00 0.00 O ATOM 0 H GLU A 15 6.112 3.326 -0.762 1.00 0.00 H new ATOM 0 HA GLU A 15 8.189 1.521 -1.431 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.131 4.556 -1.273 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.436 3.626 -1.982 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.800 2.620 -3.615 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.529 3.612 -2.927 1.00 0.00 H new ATOM 218 N GLY A 16 8.526 3.085 1.455 1.00 0.00 N ATOM 219 CA GLY A 16 9.198 3.043 2.751 1.00 0.00 C ATOM 220 C GLY A 16 8.996 1.717 3.488 1.00 0.00 C ATOM 221 O GLY A 16 9.671 1.470 4.482 1.00 0.00 O ATOM 0 H GLY A 16 7.704 3.688 1.452 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.265 3.213 2.606 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.827 3.858 3.373 1.00 0.00 H new ATOM 225 N MET A 17 8.106 0.852 2.988 1.00 0.00 N ATOM 226 CA MET A 17 7.937 -0.531 3.419 1.00 0.00 C ATOM 227 C MET A 17 8.588 -1.507 2.426 1.00 0.00 C ATOM 228 O MET A 17 8.478 -2.718 2.613 1.00 0.00 O ATOM 229 CB MET A 17 6.443 -0.852 3.617 1.00 0.00 C ATOM 230 CG MET A 17 5.698 0.130 4.535 1.00 0.00 C ATOM 231 SD MET A 17 6.383 0.374 6.201 1.00 0.00 S ATOM 232 CE MET A 17 6.311 -1.310 6.867 1.00 0.00 C ATOM 0 H MET A 17 7.460 1.112 2.242 1.00 0.00 H new ATOM 0 HA MET A 17 8.443 -0.655 4.376 1.00 0.00 H new ATOM 0 HB2 MET A 17 5.954 -0.862 2.643 1.00 0.00 H new ATOM 0 HB3 MET A 17 6.351 -1.857 4.030 1.00 0.00 H new ATOM 0 HG2 MET A 17 5.661 1.099 4.037 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.669 -0.215 4.638 1.00 0.00 H new ATOM 0 HE1 MET A 17 6.633 -1.303 7.908 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.288 -1.682 6.805 1.00 0.00 H new ATOM 0 HE3 MET A 17 6.969 -1.959 6.288 1.00 0.00 H new ATOM 242 N ILE A 18 9.265 -0.996 1.387 1.00 0.00 N ATOM 243 CA ILE A 18 10.091 -1.753 0.463 1.00 0.00 C ATOM 244 C ILE A 18 11.549 -1.456 0.846 1.00 0.00 C ATOM 245 O ILE A 18 12.148 -2.249 1.567 1.00 0.00 O ATOM 246 CB ILE A 18 9.677 -1.455 -1.002 1.00 0.00 C ATOM 247 CG1 ILE A 18 8.288 -2.101 -1.267 1.00 0.00 C ATOM 248 CG2 ILE A 18 10.752 -1.892 -2.011 1.00 0.00 C ATOM 249 CD1 ILE A 18 8.124 -2.906 -2.565 1.00 0.00 C ATOM 0 H ILE A 18 9.244 -0.000 1.167 1.00 0.00 H new ATOM 0 HA ILE A 18 9.956 -2.832 0.533 1.00 0.00 H new ATOM 0 HB ILE A 18 9.589 -0.378 -1.144 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.056 -2.759 -0.430 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.541 -1.308 -1.265 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.416 -1.663 -3.022 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.681 -1.359 -1.807 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.922 -2.965 -1.920 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.109 -3.300 -2.623 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.311 -2.258 -3.421 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.835 -3.732 -2.573 1.00 0.00 H new ATOM 261 N ASP A 19 12.098 -0.308 0.421 1.00 0.00 N ATOM 262 CA ASP A 19 13.516 0.057 0.593 1.00 0.00 C ATOM 263 C ASP A 19 13.711 1.579 0.707 1.00 0.00 C ATOM 264 O ASP A 19 14.819 2.099 0.582 1.00 0.00 O ATOM 265 CB ASP A 19 14.360 -0.500 -0.580 1.00 0.00 C ATOM 266 CG ASP A 19 14.564 -2.018 -0.558 1.00 0.00 C ATOM 267 OD1 ASP A 19 15.432 -2.470 0.223 1.00 0.00 O ATOM 268 OD2 ASP A 19 13.902 -2.699 -1.375 1.00 0.00 O ATOM 0 H ASP A 19 11.558 0.410 -0.063 1.00 0.00 H new ATOM 0 HA ASP A 19 13.855 -0.389 1.528 1.00 0.00 H new ATOM 0 HB2 ASP A 19 13.878 -0.225 -1.519 1.00 0.00 H new ATOM 0 HB3 ASP A 19 15.336 -0.016 -0.569 1.00 0.00 H new ATOM 273 N GLY A 20 12.620 2.309 0.927 1.00 0.00 N ATOM 274 CA GLY A 20 12.539 3.763 0.804 1.00 0.00 C ATOM 275 C GLY A 20 12.603 4.510 2.136 1.00 0.00 C ATOM 276 O GLY A 20 12.245 5.687 2.176 1.00 0.00 O ATOM 0 H GLY A 20 11.734 1.888 1.207 1.00 0.00 H new ATOM 0 HA2 GLY A 20 13.354 4.108 0.167 1.00 0.00 H new ATOM 0 HA3 GLY A 20 11.608 4.022 0.299 1.00 0.00 H new TER 280 GLY A 20