USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 139 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 VAL N :NH3+ 127:sc= 0.174 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 1.73 K(o=1.7,f=-0.14) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 13.504 -2.071 0.289 1.00 0.00 N ATOM 2 CA VAL A 1 12.665 -1.912 -0.916 1.00 0.00 C ATOM 3 C VAL A 1 12.499 -0.415 -1.192 1.00 0.00 C ATOM 4 O VAL A 1 12.691 0.379 -0.272 1.00 0.00 O ATOM 5 CB VAL A 1 11.333 -2.678 -0.752 1.00 0.00 C ATOM 6 CG1 VAL A 1 10.420 -2.092 0.337 1.00 0.00 C ATOM 7 CG2 VAL A 1 10.574 -2.795 -2.081 1.00 0.00 C ATOM 0 H1 VAL A 1 13.016 -2.683 0.973 1.00 0.00 H new ATOM 0 H2 VAL A 1 14.413 -2.502 0.025 1.00 0.00 H new ATOM 0 H3 VAL A 1 13.675 -1.139 0.718 1.00 0.00 H new ATOM 0 HA VAL A 1 13.140 -2.354 -1.792 1.00 0.00 H new ATOM 0 HB VAL A 1 11.616 -3.678 -0.423 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.503 -2.679 0.398 1.00 0.00 H new ATOM 0 HG12 VAL A 1 10.934 -2.122 1.298 1.00 0.00 H new ATOM 0 HG13 VAL A 1 10.174 -1.059 0.089 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.644 -3.340 -1.922 1.00 0.00 H new ATOM 0 HG22 VAL A 1 10.350 -1.798 -2.461 1.00 0.00 H new ATOM 0 HG23 VAL A 1 11.189 -3.330 -2.805 1.00 0.00 H new ATOM 19 N LEU A 2 12.197 -0.027 -2.437 1.00 0.00 N ATOM 20 CA LEU A 2 11.959 1.370 -2.791 1.00 0.00 C ATOM 21 C LEU A 2 10.694 1.872 -2.085 1.00 0.00 C ATOM 22 O LEU A 2 9.772 1.099 -1.806 1.00 0.00 O ATOM 23 CB LEU A 2 11.795 1.542 -4.316 1.00 0.00 C ATOM 24 CG LEU A 2 13.020 1.276 -5.220 1.00 0.00 C ATOM 25 CD1 LEU A 2 14.243 2.100 -4.798 1.00 0.00 C ATOM 26 CD2 LEU A 2 13.398 -0.207 -5.330 1.00 0.00 C ATOM 0 H LEU A 2 12.112 -0.673 -3.222 1.00 0.00 H new ATOM 0 HA LEU A 2 12.823 1.952 -2.470 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.992 0.880 -4.641 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.461 2.563 -4.501 1.00 0.00 H new ATOM 0 HG LEU A 2 12.704 1.600 -6.212 1.00 0.00 H new ATOM 0 HD11 LEU A 2 15.078 1.879 -5.463 1.00 0.00 H new ATOM 0 HD12 LEU A 2 14.004 3.162 -4.857 1.00 0.00 H new ATOM 0 HD13 LEU A 2 14.517 1.846 -3.774 1.00 0.00 H new ATOM 0 HD21 LEU A 2 14.266 -0.314 -5.980 1.00 0.00 H new ATOM 0 HD22 LEU A 2 13.636 -0.596 -4.340 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.561 -0.766 -5.748 1.00 0.00 H new ATOM 38 N PHE A 3 10.618 3.192 -1.869 1.00 0.00 N ATOM 39 CA PHE A 3 9.516 3.807 -1.128 1.00 0.00 C ATOM 40 C PHE A 3 8.160 3.627 -1.816 1.00 0.00 C ATOM 41 O PHE A 3 7.125 3.644 -1.157 1.00 0.00 O ATOM 42 CB PHE A 3 9.813 5.284 -0.835 1.00 0.00 C ATOM 43 CG PHE A 3 8.930 5.861 0.258 1.00 0.00 C ATOM 44 CD1 PHE A 3 9.314 5.739 1.608 1.00 0.00 C ATOM 45 CD2 PHE A 3 7.706 6.481 -0.062 1.00 0.00 C ATOM 46 CE1 PHE A 3 8.480 6.230 2.629 1.00 0.00 C ATOM 47 CE2 PHE A 3 6.870 6.965 0.959 1.00 0.00 C ATOM 48 CZ PHE A 3 7.256 6.839 2.305 1.00 0.00 C ATOM 0 H PHE A 3 11.316 3.857 -2.202 1.00 0.00 H new ATOM 0 HA PHE A 3 9.440 3.279 -0.177 1.00 0.00 H new ATOM 0 HB2 PHE A 3 10.858 5.388 -0.543 1.00 0.00 H new ATOM 0 HB3 PHE A 3 9.678 5.864 -1.748 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.252 5.267 1.860 1.00 0.00 H new ATOM 0 HD2 PHE A 3 7.409 6.585 -1.095 1.00 0.00 H new ATOM 0 HE1 PHE A 3 8.781 6.139 3.662 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.930 7.434 0.709 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.612 7.210 3.089 1.00 0.00 H new ATOM 58 N GLY A 4 8.169 3.351 -3.120 1.00 0.00 N ATOM 59 CA GLY A 4 6.981 3.002 -3.886 1.00 0.00 C ATOM 60 C GLY A 4 6.242 1.794 -3.302 1.00 0.00 C ATOM 61 O GLY A 4 5.022 1.742 -3.396 1.00 0.00 O ATOM 0 H GLY A 4 9.021 3.365 -3.681 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.306 3.858 -3.915 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.267 2.787 -4.916 1.00 0.00 H new ATOM 65 N ALA A 5 6.942 0.851 -2.656 1.00 0.00 N ATOM 66 CA ALA A 5 6.308 -0.254 -1.941 1.00 0.00 C ATOM 67 C ALA A 5 5.897 0.160 -0.525 1.00 0.00 C ATOM 68 O ALA A 5 4.887 -0.326 -0.020 1.00 0.00 O ATOM 69 CB ALA A 5 7.273 -1.439 -1.878 1.00 0.00 C ATOM 0 H ALA A 5 7.961 0.837 -2.617 1.00 0.00 H new ATOM 0 HA ALA A 5 5.405 -0.540 -2.481 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.801 -2.264 -1.345 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.525 -1.757 -2.890 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.182 -1.141 -1.355 1.00 0.00 H new ATOM 75 N ILE A 6 6.654 1.066 0.109 1.00 0.00 N ATOM 76 CA ILE A 6 6.367 1.571 1.454 1.00 0.00 C ATOM 77 C ILE A 6 5.074 2.381 1.495 1.00 0.00 C ATOM 78 O ILE A 6 4.368 2.396 2.496 1.00 0.00 O ATOM 79 CB ILE A 6 7.586 2.343 2.018 1.00 0.00 C ATOM 80 CG1 ILE A 6 8.902 1.530 1.957 1.00 0.00 C ATOM 81 CG2 ILE A 6 7.351 2.852 3.452 1.00 0.00 C ATOM 82 CD1 ILE A 6 8.912 0.234 2.779 1.00 0.00 C ATOM 0 H ILE A 6 7.493 1.472 -0.305 1.00 0.00 H new ATOM 0 HA ILE A 6 6.198 0.718 2.111 1.00 0.00 H new ATOM 0 HB ILE A 6 7.697 3.206 1.361 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.108 1.282 0.916 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.718 2.165 2.301 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.236 3.386 3.798 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.494 3.525 3.463 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.156 2.006 4.111 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.878 -0.259 2.669 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.742 0.468 3.830 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.123 -0.429 2.423 1.00 0.00 H new ATOM 94 N ALA A 7 4.770 2.989 0.362 1.00 0.00 N ATOM 95 CA ALA A 7 3.497 3.587 -0.013 1.00 0.00 C ATOM 96 C ALA A 7 2.533 2.505 -0.516 1.00 0.00 C ATOM 97 O ALA A 7 1.434 2.364 0.025 1.00 0.00 O ATOM 98 CB ALA A 7 3.737 4.657 -1.084 1.00 0.00 C ATOM 0 H ALA A 7 5.462 3.086 -0.381 1.00 0.00 H new ATOM 0 HA ALA A 7 3.041 4.060 0.857 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.786 5.107 -1.368 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.399 5.427 -0.687 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.197 4.199 -1.960 1.00 0.00 H new ATOM 104 N GLY A 8 2.968 1.708 -1.504 1.00 0.00 N ATOM 105 CA GLY A 8 2.167 0.716 -2.211 1.00 0.00 C ATOM 106 C GLY A 8 1.403 -0.210 -1.271 1.00 0.00 C ATOM 107 O GLY A 8 0.234 -0.512 -1.499 1.00 0.00 O ATOM 0 H GLY A 8 3.930 1.745 -1.841 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.459 1.227 -2.864 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.818 0.120 -2.850 1.00 0.00 H new ATOM 111 N PHE A 9 2.055 -0.652 -0.194 1.00 0.00 N ATOM 112 CA PHE A 9 1.467 -1.589 0.754 1.00 0.00 C ATOM 113 C PHE A 9 0.436 -0.934 1.680 1.00 0.00 C ATOM 114 O PHE A 9 -0.376 -1.639 2.271 1.00 0.00 O ATOM 115 CB PHE A 9 2.605 -2.253 1.545 1.00 0.00 C ATOM 116 CG PHE A 9 2.165 -3.314 2.536 1.00 0.00 C ATOM 117 CD1 PHE A 9 1.557 -4.498 2.077 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.353 -3.116 3.918 1.00 0.00 C ATOM 119 CE1 PHE A 9 1.136 -5.478 2.993 1.00 0.00 C ATOM 120 CE2 PHE A 9 1.935 -4.097 4.834 1.00 0.00 C ATOM 121 CZ PHE A 9 1.325 -5.278 4.372 1.00 0.00 C ATOM 0 H PHE A 9 3.006 -0.368 0.042 1.00 0.00 H new ATOM 0 HA PHE A 9 0.909 -2.344 0.200 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.302 -2.704 0.839 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.152 -1.479 2.084 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.414 -4.654 1.018 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.819 -2.209 4.274 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.668 -6.384 2.638 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.082 -3.944 5.893 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.002 -6.030 5.076 1.00 0.00 H new ATOM 131 N ILE A 10 0.419 0.397 1.788 1.00 0.00 N ATOM 132 CA ILE A 10 -0.643 1.142 2.459 1.00 0.00 C ATOM 133 C ILE A 10 -1.821 1.300 1.497 1.00 0.00 C ATOM 134 O ILE A 10 -2.970 1.083 1.877 1.00 0.00 O ATOM 135 CB ILE A 10 -0.146 2.532 2.929 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.268 2.422 3.535 1.00 0.00 C ATOM 137 CG2 ILE A 10 -1.167 3.131 3.915 1.00 0.00 C ATOM 138 CD1 ILE A 10 1.810 3.695 4.191 1.00 0.00 C ATOM 0 H ILE A 10 1.153 0.993 1.406 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.956 0.589 3.345 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.068 3.208 2.078 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.263 1.625 4.279 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.958 2.119 2.748 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.820 4.109 4.248 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.132 3.237 3.420 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.272 2.471 4.776 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.809 3.505 4.583 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.856 4.494 3.451 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.151 3.993 5.006 1.00 0.00 H new ATOM 150 N GLU A 11 -1.549 1.674 0.245 1.00 0.00 N ATOM 151 CA GLU A 11 -2.585 2.107 -0.685 1.00 0.00 C ATOM 152 C GLU A 11 -3.272 0.910 -1.338 1.00 0.00 C ATOM 153 O GLU A 11 -4.499 0.903 -1.391 1.00 0.00 O ATOM 154 CB GLU A 11 -2.056 3.177 -1.651 1.00 0.00 C ATOM 155 CG GLU A 11 -1.010 2.648 -2.627 1.00 0.00 C ATOM 156 CD GLU A 11 -0.241 3.781 -3.316 1.00 0.00 C ATOM 157 OE1 GLU A 11 -0.881 4.542 -4.074 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.982 3.881 -3.062 1.00 0.00 O ATOM 0 H GLU A 11 -0.608 1.684 -0.148 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.379 2.611 -0.135 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.891 3.592 -2.215 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.624 3.995 -1.074 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.309 2.006 -2.094 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.498 2.030 -3.381 1.00 0.00 H new ATOM 165 N ASN A 12 -2.539 -0.161 -1.683 1.00 0.00 N ATOM 166 CA ASN A 12 -3.150 -1.465 -1.946 1.00 0.00 C ATOM 167 C ASN A 12 -3.303 -2.272 -0.653 1.00 0.00 C ATOM 168 O ASN A 12 -3.832 -3.380 -0.684 1.00 0.00 O ATOM 169 CB ASN A 12 -2.415 -2.222 -3.066 1.00 0.00 C ATOM 170 CG ASN A 12 -2.820 -1.670 -4.431 1.00 0.00 C ATOM 171 OD1 ASN A 12 -2.026 -1.019 -5.100 1.00 0.00 O ATOM 172 ND2 ASN A 12 -4.062 -1.909 -4.834 1.00 0.00 N ATOM 0 H ASN A 12 -1.524 -0.145 -1.785 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.160 -1.302 -2.322 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.337 -2.127 -2.932 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.650 -3.285 -3.011 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.386 -1.546 -5.730 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.692 -2.456 -4.247 1.00 0.00 H new ATOM 179 N GLY A 13 -2.915 -1.701 0.495 1.00 0.00 N ATOM 180 CA GLY A 13 -3.403 -2.157 1.792 1.00 0.00 C ATOM 181 C GLY A 13 -4.880 -1.798 1.940 1.00 0.00 C ATOM 182 O GLY A 13 -5.687 -2.637 2.329 1.00 0.00 O ATOM 0 H GLY A 13 -2.262 -0.919 0.546 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.270 -3.235 1.883 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.824 -1.695 2.592 1.00 0.00 H new ATOM 186 N TRP A 14 -5.245 -0.559 1.591 1.00 0.00 N ATOM 187 CA TRP A 14 -6.628 -0.136 1.431 1.00 0.00 C ATOM 188 C TRP A 14 -7.247 -0.932 0.285 1.00 0.00 C ATOM 189 O TRP A 14 -8.167 -1.731 0.494 1.00 0.00 O ATOM 190 CB TRP A 14 -6.694 1.394 1.209 1.00 0.00 C ATOM 191 CG TRP A 14 -7.750 1.927 0.273 1.00 0.00 C ATOM 192 CD1 TRP A 14 -9.058 1.583 0.263 1.00 0.00 C ATOM 193 CD2 TRP A 14 -7.588 2.842 -0.856 1.00 0.00 C ATOM 194 NE1 TRP A 14 -9.717 2.225 -0.759 1.00 0.00 N ATOM 195 CE2 TRP A 14 -8.857 3.010 -1.486 1.00 0.00 C ATOM 196 CE3 TRP A 14 -6.496 3.523 -1.436 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -9.042 3.818 -2.614 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -6.664 4.333 -2.577 1.00 0.00 C ATOM 199 CH2 TRP A 14 -7.933 4.481 -3.167 1.00 0.00 C ATOM 0 H TRP A 14 -4.571 0.185 1.410 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.206 -0.339 2.333 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.839 1.867 2.180 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.723 1.720 0.837 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -9.520 0.900 0.960 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.714 2.130 -0.952 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.514 3.421 -0.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -10.022 3.930 -3.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.813 4.844 -3.002 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -8.054 5.102 -4.042 1.00 0.00 H new ATOM 210 N GLU A 15 -6.730 -0.718 -0.927 1.00 0.00 N ATOM 211 CA GLU A 15 -7.241 -1.265 -2.171 1.00 0.00 C ATOM 212 C GLU A 15 -6.720 -2.705 -2.323 1.00 0.00 C ATOM 213 O GLU A 15 -6.020 -3.064 -3.271 1.00 0.00 O ATOM 214 CB GLU A 15 -6.870 -0.324 -3.334 1.00 0.00 C ATOM 215 CG GLU A 15 -7.611 -0.672 -4.633 1.00 0.00 C ATOM 216 CD GLU A 15 -6.960 -0.017 -5.857 1.00 0.00 C ATOM 217 OE1 GLU A 15 -5.853 -0.473 -6.236 1.00 0.00 O ATOM 218 OE2 GLU A 15 -7.582 0.915 -6.412 1.00 0.00 O ATOM 0 H GLU A 15 -5.907 -0.132 -1.067 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.329 -1.325 -2.175 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -7.100 0.704 -3.053 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.795 -0.374 -3.508 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.624 -1.754 -4.764 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.649 -0.348 -4.557 1.00 0.00 H new ATOM 225 N GLY A 16 -7.042 -3.514 -1.317 1.00 0.00 N ATOM 226 CA GLY A 16 -6.747 -4.932 -1.210 1.00 0.00 C ATOM 227 C GLY A 16 -7.962 -5.691 -0.684 1.00 0.00 C ATOM 228 O GLY A 16 -8.280 -6.756 -1.209 1.00 0.00 O ATOM 0 H GLY A 16 -7.550 -3.169 -0.503 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.460 -5.325 -2.185 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.899 -5.084 -0.543 1.00 0.00 H new ATOM 232 N MET A 17 -8.656 -5.144 0.328 1.00 0.00 N ATOM 233 CA MET A 17 -9.826 -5.793 0.924 1.00 0.00 C ATOM 234 C MET A 17 -10.932 -4.841 1.403 1.00 0.00 C ATOM 235 O MET A 17 -11.982 -5.328 1.816 1.00 0.00 O ATOM 236 CB MET A 17 -9.387 -6.725 2.069 1.00 0.00 C ATOM 237 CG MET A 17 -8.704 -6.025 3.254 1.00 0.00 C ATOM 238 SD MET A 17 -6.940 -5.680 3.022 1.00 0.00 S ATOM 239 CE MET A 17 -6.625 -4.685 4.501 1.00 0.00 C ATOM 0 H MET A 17 -8.421 -4.246 0.750 1.00 0.00 H new ATOM 0 HA MET A 17 -10.280 -6.365 0.115 1.00 0.00 H new ATOM 0 HB2 MET A 17 -10.263 -7.259 2.438 1.00 0.00 H new ATOM 0 HB3 MET A 17 -8.704 -7.473 1.666 1.00 0.00 H new ATOM 0 HG2 MET A 17 -9.221 -5.085 3.449 1.00 0.00 H new ATOM 0 HG3 MET A 17 -8.824 -6.645 4.142 1.00 0.00 H new ATOM 0 HE1 MET A 17 -5.578 -4.384 4.521 1.00 0.00 H new ATOM 0 HE2 MET A 17 -7.258 -3.798 4.484 1.00 0.00 H new ATOM 0 HE3 MET A 17 -6.850 -5.274 5.390 1.00 0.00 H new ATOM 249 N ILE A 18 -10.724 -3.518 1.385 1.00 0.00 N ATOM 250 CA ILE A 18 -11.702 -2.566 1.927 1.00 0.00 C ATOM 251 C ILE A 18 -12.991 -2.552 1.101 1.00 0.00 C ATOM 252 O ILE A 18 -14.073 -2.674 1.673 1.00 0.00 O ATOM 253 CB ILE A 18 -11.059 -1.164 2.080 1.00 0.00 C ATOM 254 CG1 ILE A 18 -10.219 -1.185 3.381 1.00 0.00 C ATOM 255 CG2 ILE A 18 -12.065 0.008 2.031 1.00 0.00 C ATOM 256 CD1 ILE A 18 -9.536 0.134 3.757 1.00 0.00 C ATOM 0 H ILE A 18 -9.886 -3.082 1.000 1.00 0.00 H new ATOM 0 HA ILE A 18 -11.996 -2.893 2.924 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.422 -0.970 1.217 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.867 -1.484 4.205 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -9.453 -1.954 3.284 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.531 0.951 2.146 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.586 0.000 1.074 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -12.789 -0.100 2.839 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.977 0.003 4.683 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.854 0.431 2.960 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -10.291 0.908 3.896 1.00 0.00 H new ATOM 268 N ASP A 19 -12.891 -2.340 -0.214 1.00 0.00 N ATOM 269 CA ASP A 19 -14.042 -2.147 -1.086 1.00 0.00 C ATOM 270 C ASP A 19 -13.639 -2.482 -2.525 1.00 0.00 C ATOM 271 O ASP A 19 -12.452 -2.558 -2.847 1.00 0.00 O ATOM 272 CB ASP A 19 -14.547 -0.690 -0.961 1.00 0.00 C ATOM 273 CG ASP A 19 -15.822 -0.400 -1.763 1.00 0.00 C ATOM 274 OD1 ASP A 19 -16.587 -1.358 -2.029 1.00 0.00 O ATOM 275 OD2 ASP A 19 -16.004 0.766 -2.168 1.00 0.00 O ATOM 0 H ASP A 19 -11.997 -2.298 -0.704 1.00 0.00 H new ATOM 0 HA ASP A 19 -14.857 -2.809 -0.794 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -14.734 -0.470 0.090 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -13.759 -0.014 -1.293 1.00 0.00 H new ATOM 280 N GLY A 20 -14.649 -2.653 -3.374 1.00 0.00 N ATOM 281 CA GLY A 20 -14.583 -2.782 -4.824 1.00 0.00 C ATOM 282 C GLY A 20 -15.848 -2.251 -5.519 1.00 0.00 C ATOM 283 O GLY A 20 -16.027 -2.502 -6.710 1.00 0.00 O ATOM 0 H GLY A 20 -15.610 -2.709 -3.037 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.713 -2.240 -5.195 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.441 -3.830 -5.086 1.00 0.00 H new TER 287 GLY A 20