USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 118 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 GLY N :NH3+ -165:sc= -0.0669 (180deg=-0.37) USER MOD Single : A 12 ASN : amide:sc= -0.0278 X(o=-0.028,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.762 -3.219 0.870 1.00 11.00 N ATOM 2 CA GLY A 1 -14.342 -1.828 0.866 1.00 3.05 C ATOM 3 C GLY A 1 -12.917 -1.683 1.406 1.00 31.40 C ATOM 4 O GLY A 1 -12.204 -0.749 1.044 1.00 1.02 O ATOM 0 H1 GLY A 1 -15.610 -3.327 0.277 1.00 11.00 H new ATOM 0 H2 GLY A 1 -13.997 -3.814 0.492 1.00 11.00 H new ATOM 0 H3 GLY A 1 -14.980 -3.513 1.843 1.00 11.00 H new ATOM 0 HA2 GLY A 1 -14.392 -1.432 -0.148 1.00 3.05 H new ATOM 0 HA3 GLY A 1 -15.027 -1.236 1.473 1.00 3.05 H new ATOM 8 N LEU A 2 -12.547 -2.622 2.265 1.00 40.43 N ATOM 9 CA LEU A 2 -11.221 -2.610 2.859 1.00 14.30 C ATOM 10 C LEU A 2 -10.199 -3.083 1.823 1.00 40.21 C ATOM 11 O LEU A 2 -9.182 -2.426 1.604 1.00 73.23 O ATOM 12 CB LEU A 2 -11.207 -3.426 4.153 1.00 41.44 C ATOM 13 CG LEU A 2 -10.237 -2.948 5.237 1.00 33.22 C ATOM 14 CD1 LEU A 2 -10.834 -1.783 6.030 1.00 14.53 C ATOM 15 CD2 LEU A 2 -9.818 -4.105 6.146 1.00 41.21 C ATOM 0 H LEU A 2 -13.142 -3.395 2.563 1.00 40.43 H new ATOM 0 HA LEU A 2 -10.940 -1.596 3.145 1.00 14.30 H new ATOM 0 HB2 LEU A 2 -12.214 -3.427 4.569 1.00 41.44 H new ATOM 0 HB3 LEU A 2 -10.963 -4.459 3.905 1.00 41.44 H new ATOM 0 HG LEU A 2 -9.335 -2.578 4.750 1.00 33.22 H new ATOM 0 HD11 LEU A 2 -10.126 -1.462 6.794 1.00 14.53 H new ATOM 0 HD12 LEU A 2 -11.042 -0.952 5.355 1.00 14.53 H new ATOM 0 HD13 LEU A 2 -11.760 -2.104 6.506 1.00 14.53 H new ATOM 0 HD21 LEU A 2 -9.129 -3.739 6.907 1.00 41.21 H new ATOM 0 HD22 LEU A 2 -10.700 -4.527 6.628 1.00 41.21 H new ATOM 0 HD23 LEU A 2 -9.326 -4.875 5.552 1.00 41.21 H new ATOM 26 N PHE A 3 -10.504 -4.219 1.214 1.00 24.10 N ATOM 27 CA PHE A 3 -9.624 -4.786 0.206 1.00 32.23 C ATOM 28 C PHE A 3 -9.356 -3.782 -0.917 1.00 72.44 C ATOM 29 O PHE A 3 -8.353 -3.886 -1.622 1.00 34.33 O ATOM 30 CB PHE A 3 -10.341 -6.006 -0.377 1.00 62.12 C ATOM 31 CG PHE A 3 -9.410 -7.174 -0.710 1.00 32.41 C ATOM 32 CD1 PHE A 3 -8.495 -7.051 -1.708 1.00 24.40 C ATOM 33 CD2 PHE A 3 -9.500 -8.335 -0.008 1.00 55.01 C ATOM 34 CE1 PHE A 3 -7.632 -8.135 -2.016 1.00 3.04 C ATOM 35 CE2 PHE A 3 -8.637 -9.419 -0.316 1.00 4.33 C ATOM 36 CZ PHE A 3 -7.721 -9.297 -1.315 1.00 11.42 C ATOM 0 H PHE A 3 -11.347 -4.762 1.399 1.00 24.10 H new ATOM 0 HA PHE A 3 -8.667 -5.051 0.655 1.00 32.23 H new ATOM 0 HB2 PHE A 3 -11.094 -6.346 0.334 1.00 62.12 H new ATOM 0 HB3 PHE A 3 -10.869 -5.706 -1.282 1.00 62.12 H new ATOM 0 HD1 PHE A 3 -8.425 -6.129 -2.266 1.00 24.40 H new ATOM 0 HD2 PHE A 3 -10.228 -8.432 0.784 1.00 55.01 H new ATOM 0 HE1 PHE A 3 -6.904 -8.037 -2.808 1.00 3.04 H new ATOM 0 HE2 PHE A 3 -8.707 -10.341 0.243 1.00 4.33 H new ATOM 0 HZ PHE A 3 -7.065 -10.122 -1.551 1.00 11.42 H new ATOM 45 N GLY A 4 -10.270 -2.832 -1.049 1.00 72.13 N ATOM 46 CA GLY A 4 -10.144 -1.810 -2.074 1.00 14.00 C ATOM 47 C GLY A 4 -9.341 -0.614 -1.560 1.00 45.14 C ATOM 48 O GLY A 4 -8.795 0.157 -2.348 1.00 1.11 O ATOM 0 H GLY A 4 -11.101 -2.749 -0.463 1.00 72.13 H new ATOM 0 HA2 GLY A 4 -9.655 -2.230 -2.953 1.00 14.00 H new ATOM 0 HA3 GLY A 4 -11.135 -1.480 -2.387 1.00 14.00 H new ATOM 52 N ALA A 5 -9.292 -0.496 -0.241 1.00 11.20 N ATOM 53 CA ALA A 5 -8.564 0.593 0.387 1.00 52.33 C ATOM 54 C ALA A 5 -7.080 0.230 0.465 1.00 42.52 C ATOM 55 O ALA A 5 -6.221 1.111 0.475 1.00 73.42 O ATOM 56 CB ALA A 5 -9.166 0.883 1.764 1.00 2.01 C ATOM 0 H ALA A 5 -9.745 -1.137 0.410 1.00 11.20 H new ATOM 0 HA ALA A 5 -8.650 1.504 -0.205 1.00 52.33 H new ATOM 0 HB1 ALA A 5 -8.620 1.700 2.235 1.00 2.01 H new ATOM 0 HB2 ALA A 5 -10.213 1.164 1.651 1.00 2.01 H new ATOM 0 HB3 ALA A 5 -9.094 -0.008 2.387 1.00 2.01 H new ATOM 62 N ILE A 6 -6.823 -1.068 0.517 1.00 13.20 N ATOM 63 CA ILE A 6 -5.457 -1.559 0.593 1.00 60.43 C ATOM 64 C ILE A 6 -4.590 -0.799 -0.413 1.00 14.52 C ATOM 65 O ILE A 6 -3.476 -0.389 -0.093 1.00 72.24 O ATOM 66 CB ILE A 6 -5.422 -3.077 0.413 1.00 12.03 C ATOM 67 CG1 ILE A 6 -6.332 -3.772 1.428 1.00 22.32 C ATOM 68 CG2 ILE A 6 -3.987 -3.605 0.476 1.00 64.24 C ATOM 69 CD1 ILE A 6 -6.055 -5.275 1.475 1.00 31.55 C ATOM 0 H ILE A 6 -7.538 -1.796 0.508 1.00 13.20 H new ATOM 0 HA ILE A 6 -5.039 -1.370 1.582 1.00 60.43 H new ATOM 0 HB ILE A 6 -5.808 -3.311 -0.579 1.00 12.03 H new ATOM 0 HG12 ILE A 6 -6.177 -3.339 2.416 1.00 22.32 H new ATOM 0 HG13 ILE A 6 -7.375 -3.599 1.164 1.00 22.32 H new ATOM 0 HG21 ILE A 6 -3.991 -4.687 0.345 1.00 64.24 H new ATOM 0 HG22 ILE A 6 -3.395 -3.146 -0.316 1.00 64.24 H new ATOM 0 HG23 ILE A 6 -3.551 -3.358 1.444 1.00 64.24 H new ATOM 0 HD11 ILE A 6 -6.715 -5.744 2.204 1.00 31.55 H new ATOM 0 HD12 ILE A 6 -6.234 -5.709 0.491 1.00 31.55 H new ATOM 0 HD13 ILE A 6 -5.018 -5.445 1.763 1.00 31.55 H new ATOM 80 N ALA A 7 -5.135 -0.636 -1.610 1.00 71.34 N ATOM 81 CA ALA A 7 -4.425 0.067 -2.666 1.00 73.34 C ATOM 82 C ALA A 7 -3.840 1.365 -2.104 1.00 15.15 C ATOM 83 O ALA A 7 -2.697 1.711 -2.395 1.00 64.24 O ATOM 84 CB ALA A 7 -5.373 0.314 -3.841 1.00 60.24 C ATOM 0 H ALA A 7 -6.059 -0.978 -1.872 1.00 71.34 H new ATOM 0 HA ALA A 7 -3.595 -0.534 -3.038 1.00 73.34 H new ATOM 0 HB1 ALA A 7 -4.841 0.841 -4.633 1.00 60.24 H new ATOM 0 HB2 ALA A 7 -5.737 -0.640 -4.221 1.00 60.24 H new ATOM 0 HB3 ALA A 7 -6.217 0.917 -3.507 1.00 60.24 H new ATOM 90 N GLY A 8 -4.652 2.047 -1.310 1.00 71.23 N ATOM 91 CA GLY A 8 -4.229 3.299 -0.705 1.00 23.53 C ATOM 92 C GLY A 8 -3.091 3.071 0.291 1.00 13.04 C ATOM 93 O GLY A 8 -2.249 3.944 0.488 1.00 62.15 O ATOM 0 H GLY A 8 -5.600 1.757 -1.071 1.00 71.23 H new ATOM 0 HA2 GLY A 8 -3.903 3.991 -1.482 1.00 23.53 H new ATOM 0 HA3 GLY A 8 -5.073 3.765 -0.197 1.00 23.53 H new ATOM 97 N PHE A 9 -3.102 1.889 0.893 1.00 60.44 N ATOM 98 CA PHE A 9 -2.080 1.535 1.863 1.00 34.40 C ATOM 99 C PHE A 9 -0.778 1.137 1.168 1.00 11.44 C ATOM 100 O PHE A 9 0.299 1.241 1.753 1.00 42.12 O ATOM 101 CB PHE A 9 -2.611 0.337 2.652 1.00 14.34 C ATOM 102 CG PHE A 9 -2.103 0.266 4.094 1.00 43.12 C ATOM 103 CD1 PHE A 9 -0.784 0.046 4.340 1.00 41.55 C ATOM 104 CD2 PHE A 9 -2.970 0.423 5.129 1.00 61.14 C ATOM 105 CE1 PHE A 9 -0.312 -0.018 5.677 1.00 54.43 C ATOM 106 CE2 PHE A 9 -2.498 0.358 6.467 1.00 74.22 C ATOM 107 CZ PHE A 9 -1.179 0.139 6.714 1.00 4.25 C ATOM 0 H PHE A 9 -3.802 1.166 0.727 1.00 60.44 H new ATOM 0 HA PHE A 9 -1.868 2.387 2.509 1.00 34.40 H new ATOM 0 HB2 PHE A 9 -3.700 0.376 2.663 1.00 14.34 H new ATOM 0 HB3 PHE A 9 -2.330 -0.580 2.133 1.00 14.34 H new ATOM 0 HD1 PHE A 9 -0.095 -0.080 3.518 1.00 41.55 H new ATOM 0 HD2 PHE A 9 -4.018 0.597 4.934 1.00 61.14 H new ATOM 0 HE1 PHE A 9 0.736 -0.191 5.871 1.00 54.43 H new ATOM 0 HE2 PHE A 9 -3.187 0.483 7.289 1.00 74.22 H new ATOM 0 HZ PHE A 9 -0.820 0.090 7.731 1.00 4.25 H new ATOM 116 N ILE A 10 -0.919 0.689 -0.071 1.00 3.20 N ATOM 117 CA ILE A 10 0.234 0.275 -0.853 1.00 0.21 C ATOM 118 C ILE A 10 1.224 1.437 -0.949 1.00 4.02 C ATOM 119 O ILE A 10 2.427 1.223 -1.091 1.00 14.12 O ATOM 120 CB ILE A 10 -0.208 -0.271 -2.213 1.00 72.45 C ATOM 121 CG1 ILE A 10 -1.185 -1.436 -2.044 1.00 2.21 C ATOM 122 CG2 ILE A 10 1.000 -0.653 -3.070 1.00 15.30 C ATOM 123 CD1 ILE A 10 -1.346 -2.209 -3.354 1.00 11.03 C ATOM 0 H ILE A 10 -1.814 0.604 -0.553 1.00 3.20 H new ATOM 0 HA ILE A 10 0.753 -0.547 -0.360 1.00 0.21 H new ATOM 0 HB ILE A 10 -0.739 0.520 -2.743 1.00 72.45 H new ATOM 0 HG12 ILE A 10 -0.826 -2.107 -1.263 1.00 2.21 H new ATOM 0 HG13 ILE A 10 -2.154 -1.058 -1.719 1.00 2.21 H new ATOM 0 HG21 ILE A 10 0.658 -1.038 -4.031 1.00 15.30 H new ATOM 0 HG22 ILE A 10 1.623 0.226 -3.233 1.00 15.30 H new ATOM 0 HG23 ILE A 10 1.581 -1.420 -2.558 1.00 15.30 H new ATOM 0 HD11 ILE A 10 -2.045 -3.032 -3.207 1.00 11.03 H new ATOM 0 HD12 ILE A 10 -1.728 -1.541 -4.126 1.00 11.03 H new ATOM 0 HD13 ILE A 10 -0.379 -2.606 -3.664 1.00 11.03 H new ATOM 134 N GLU A 11 0.681 2.643 -0.869 1.00 41.13 N ATOM 135 CA GLU A 11 1.502 3.840 -0.944 1.00 2.43 C ATOM 136 C GLU A 11 2.514 3.863 0.203 1.00 63.42 C ATOM 137 O GLU A 11 3.530 4.552 0.125 1.00 40.44 O ATOM 138 CB GLU A 11 0.636 5.099 -0.937 1.00 65.55 C ATOM 139 CG GLU A 11 -0.207 5.193 -2.211 1.00 44.14 C ATOM 140 CD GLU A 11 -0.864 6.570 -2.334 1.00 24.32 C ATOM 141 OE1 GLU A 11 -0.997 7.231 -1.282 1.00 34.14 O ATOM 142 OE2 GLU A 11 -1.219 6.929 -3.478 1.00 51.33 O ATOM 0 H GLU A 11 -0.317 2.817 -0.753 1.00 41.13 H new ATOM 0 HA GLU A 11 2.051 3.822 -1.885 1.00 2.43 H new ATOM 0 HB2 GLU A 11 -0.017 5.090 -0.064 1.00 65.55 H new ATOM 0 HB3 GLU A 11 1.271 5.981 -0.851 1.00 65.55 H new ATOM 0 HG2 GLU A 11 0.422 5.007 -3.082 1.00 44.14 H new ATOM 0 HG3 GLU A 11 -0.975 4.419 -2.201 1.00 44.14 H new ATOM 147 N ASN A 12 2.201 3.103 1.242 1.00 4.14 N ATOM 148 CA ASN A 12 3.070 3.027 2.403 1.00 73.23 C ATOM 149 C ASN A 12 3.663 1.621 2.501 1.00 45.31 C ATOM 150 O ASN A 12 4.811 1.454 2.913 1.00 75.53 O ATOM 151 CB ASN A 12 2.292 3.302 3.692 1.00 63.12 C ATOM 152 CG ASN A 12 2.982 4.382 4.529 1.00 53.01 C ATOM 153 OD1 ASN A 12 3.440 4.147 5.634 1.00 54.11 O ATOM 154 ND2 ASN A 12 3.029 5.574 3.942 1.00 5.24 N ATOM 0 H ASN A 12 1.357 2.534 1.304 1.00 4.14 H new ATOM 0 HA ASN A 12 3.853 3.776 2.287 1.00 73.23 H new ATOM 0 HB2 ASN A 12 1.278 3.618 3.448 1.00 63.12 H new ATOM 0 HB3 ASN A 12 2.209 2.384 4.274 1.00 63.12 H new ATOM 0 HD21 ASN A 12 3.469 6.361 4.420 1.00 5.24 H new ATOM 0 HD22 ASN A 12 2.625 5.702 3.014 1.00 5.24 H new ATOM 160 N ALA A 13 2.856 0.644 2.114 1.00 41.15 N ATOM 161 CA ALA A 13 3.287 -0.743 2.153 1.00 12.23 C ATOM 162 C ALA A 13 4.239 -1.010 0.985 1.00 24.44 C ATOM 163 O ALA A 13 4.934 -2.025 0.964 1.00 64.14 O ATOM 164 CB ALA A 13 2.062 -1.659 2.128 1.00 13.41 C ATOM 0 H ALA A 13 1.906 0.786 1.772 1.00 41.15 H new ATOM 0 HA ALA A 13 3.830 -0.950 3.075 1.00 12.23 H new ATOM 0 HB1 ALA A 13 2.385 -2.700 2.157 1.00 13.41 H new ATOM 0 HB2 ALA A 13 1.433 -1.450 2.994 1.00 13.41 H new ATOM 0 HB3 ALA A 13 1.493 -1.481 1.215 1.00 13.41 H new ATOM 170 N TRP A 14 4.239 -0.081 0.039 1.00 54.14 N ATOM 171 CA TRP A 14 5.093 -0.203 -1.129 1.00 3.34 C ATOM 172 C TRP A 14 6.303 0.713 -0.929 1.00 33.11 C ATOM 173 O TRP A 14 7.396 0.243 -0.617 1.00 14.30 O ATOM 174 CB TRP A 14 4.316 0.105 -2.411 1.00 42.44 C ATOM 175 CG TRP A 14 5.048 -0.294 -3.694 1.00 0.24 C ATOM 176 CD1 TRP A 14 6.052 -1.171 -3.832 1.00 43.24 C ATOM 177 CD2 TRP A 14 4.791 0.207 -5.022 1.00 60.12 C ATOM 178 NE1 TRP A 14 6.459 -1.270 -5.147 1.00 14.24 N ATOM 179 CE2 TRP A 14 5.668 -0.405 -5.893 1.00 5.05 C ATOM 180 CE3 TRP A 14 3.848 1.149 -5.473 1.00 54.21 C ATOM 181 CZ2 TRP A 14 5.689 -0.145 -7.269 1.00 11.00 C ATOM 182 CZ3 TRP A 14 3.882 1.397 -6.850 1.00 44.23 C ATOM 183 CH2 TRP A 14 4.759 0.789 -7.741 1.00 12.24 C ATOM 0 H TRP A 14 3.661 0.759 0.059 1.00 54.14 H new ATOM 0 HA TRP A 14 5.447 -1.228 -1.242 1.00 3.34 H new ATOM 0 HB2 TRP A 14 3.357 -0.413 -2.376 1.00 42.44 H new ATOM 0 HB3 TRP A 14 4.100 1.173 -2.445 1.00 42.44 H new ATOM 0 HD1 TRP A 14 6.488 -1.730 -3.017 1.00 43.24 H new ATOM 0 HE1 TRP A 14 7.203 -1.868 -5.505 1.00 14.24 H new ATOM 0 HE3 TRP A 14 3.153 1.642 -4.809 1.00 54.21 H new ATOM 0 HZ2 TRP A 14 6.385 -0.639 -7.931 1.00 11.00 H new ATOM 0 HZ3 TRP A 14 3.177 2.111 -7.249 1.00 44.23 H new ATOM 0 HH2 TRP A 14 4.723 1.036 -8.792 1.00 12.24 H new ATOM 193 N GLU A 15 6.066 2.003 -1.117 1.00 33.34 N ATOM 194 CA GLU A 15 7.122 2.988 -0.961 1.00 12.20 C ATOM 195 C GLU A 15 8.029 2.612 0.213 1.00 73.41 C ATOM 196 O GLU A 15 9.233 2.858 0.176 1.00 62.51 O ATOM 197 CB GLU A 15 6.539 4.391 -0.776 1.00 4.45 C ATOM 198 CG GLU A 15 7.546 5.462 -1.203 1.00 11.12 C ATOM 199 CD GLU A 15 8.128 6.183 0.014 1.00 44.33 C ATOM 200 OE1 GLU A 15 7.524 7.201 0.413 1.00 62.51 O ATOM 201 OE2 GLU A 15 9.165 5.700 0.517 1.00 33.32 O ATOM 0 H GLU A 15 5.158 2.389 -1.376 1.00 33.34 H new ATOM 0 HA GLU A 15 7.723 2.996 -1.871 1.00 12.20 H new ATOM 0 HB2 GLU A 15 5.626 4.490 -1.363 1.00 4.45 H new ATOM 0 HB3 GLU A 15 6.264 4.540 0.268 1.00 4.45 H new ATOM 0 HG2 GLU A 15 8.350 5.002 -1.777 1.00 11.12 H new ATOM 0 HG3 GLU A 15 7.059 6.183 -1.859 1.00 11.12 H new ATOM 206 N GLY A 16 7.415 2.022 1.228 1.00 73.33 N ATOM 207 CA GLY A 16 8.152 1.610 2.411 1.00 41.12 C ATOM 208 C GLY A 16 9.147 0.496 2.078 1.00 21.43 C ATOM 209 O GLY A 16 10.335 0.611 2.372 1.00 64.23 O ATOM 0 H GLY A 16 6.416 1.819 1.256 1.00 73.33 H new ATOM 0 HA2 GLY A 16 8.684 2.465 2.828 1.00 41.12 H new ATOM 0 HA3 GLY A 16 7.456 1.264 3.175 1.00 41.12 H new ATOM 213 N MET A 17 8.624 -0.557 1.466 1.00 74.32 N ATOM 214 CA MET A 17 9.450 -1.690 1.090 1.00 3.34 C ATOM 215 C MET A 17 10.416 -1.314 -0.037 1.00 75.21 C ATOM 216 O MET A 17 11.305 -2.091 -0.382 1.00 53.04 O ATOM 217 CB MET A 17 8.556 -2.844 0.632 1.00 1.12 C ATOM 218 CG MET A 17 9.372 -3.913 -0.098 1.00 12.23 C ATOM 219 SD MET A 17 8.460 -5.447 -0.151 1.00 53.51 S ATOM 220 CE MET A 17 9.629 -6.473 -1.026 1.00 1.53 C ATOM 0 H MET A 17 7.638 -0.648 1.222 1.00 74.32 H new ATOM 0 HA MET A 17 10.034 -1.994 1.958 1.00 3.34 H new ATOM 0 HB2 MET A 17 8.058 -3.287 1.494 1.00 1.12 H new ATOM 0 HB3 MET A 17 7.775 -2.464 -0.027 1.00 1.12 H new ATOM 0 HG2 MET A 17 9.599 -3.580 -1.111 1.00 12.23 H new ATOM 0 HG3 MET A 17 10.325 -4.064 0.409 1.00 12.23 H new ATOM 0 HE1 MET A 17 9.216 -7.474 -1.146 1.00 1.53 H new ATOM 0 HE2 MET A 17 9.828 -6.042 -2.007 1.00 1.53 H new ATOM 0 HE3 MET A 17 10.558 -6.530 -0.459 1.00 1.53 H new ATOM 228 N ILE A 18 10.208 -0.123 -0.578 1.00 32.41 N ATOM 229 CA ILE A 18 11.048 0.365 -1.658 1.00 51.34 C ATOM 230 C ILE A 18 12.136 1.273 -1.081 1.00 33.41 C ATOM 231 O ILE A 18 13.221 1.386 -1.648 1.00 3.02 O ATOM 232 CB ILE A 18 10.197 1.035 -2.739 1.00 42.01 C ATOM 233 CG1 ILE A 18 9.109 0.086 -3.247 1.00 74.22 C ATOM 234 CG2 ILE A 18 11.073 1.565 -3.877 1.00 13.32 C ATOM 235 CD1 ILE A 18 9.629 -0.778 -4.398 1.00 72.55 C ATOM 0 H ILE A 18 9.470 0.519 -0.289 1.00 32.41 H new ATOM 0 HA ILE A 18 11.553 -0.465 -2.152 1.00 51.34 H new ATOM 0 HB ILE A 18 9.694 1.893 -2.294 1.00 42.01 H new ATOM 0 HG12 ILE A 18 8.770 -0.553 -2.432 1.00 74.22 H new ATOM 0 HG13 ILE A 18 8.246 0.662 -3.581 1.00 74.22 H new ATOM 0 HG21 ILE A 18 10.443 2.036 -4.632 1.00 13.32 H new ATOM 0 HG22 ILE A 18 11.777 2.298 -3.483 1.00 13.32 H new ATOM 0 HG23 ILE A 18 11.623 0.739 -4.328 1.00 13.32 H new ATOM 0 HD11 ILE A 18 8.836 -1.443 -4.740 1.00 72.55 H new ATOM 0 HD12 ILE A 18 9.945 -0.136 -5.221 1.00 72.55 H new ATOM 0 HD13 ILE A 18 10.477 -1.371 -4.054 1.00 72.55 H new ATOM 246 N ASP A 19 11.807 1.897 0.040 1.00 71.13 N ATOM 247 CA ASP A 19 12.742 2.792 0.701 1.00 61.12 C ATOM 248 C ASP A 19 13.385 3.709 -0.341 1.00 41.41 C ATOM 249 O ASP A 19 14.562 3.554 -0.669 1.00 75.42 O ATOM 250 CB ASP A 19 13.858 2.008 1.394 1.00 60.35 C ATOM 251 CG ASP A 19 14.843 2.859 2.200 1.00 24.31 C ATOM 252 OD1 ASP A 19 14.777 4.098 2.048 1.00 33.20 O ATOM 253 OD2 ASP A 19 15.639 2.251 2.947 1.00 22.52 O ATOM 0 H ASP A 19 10.906 1.801 0.508 1.00 71.13 H new ATOM 0 HA ASP A 19 12.191 3.368 1.444 1.00 61.12 H new ATOM 0 HB2 ASP A 19 13.406 1.274 2.061 1.00 60.35 H new ATOM 0 HB3 ASP A 19 14.414 1.453 0.639 1.00 60.35 H new ATOM 257 N GLY A 20 12.587 4.646 -0.832 1.00 1.23 N ATOM 258 CA GLY A 20 13.064 5.588 -1.830 1.00 25.13 C ATOM 259 C GLY A 20 11.901 6.363 -2.453 1.00 14.10 C ATOM 260 O GLY A 20 11.495 6.082 -3.579 1.00 4.43 O ATOM 0 H GLY A 20 11.613 4.773 -0.557 1.00 1.23 H new ATOM 0 HA2 GLY A 20 13.766 6.285 -1.371 1.00 25.13 H new ATOM 0 HA3 GLY A 20 13.608 5.054 -2.609 1.00 25.13 H new TER 264 GLY A 20