USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 174 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 11 LYS NZ :NH3+ -151:sc= -0.242 (180deg=-1.29!) USER MOD Single : A 23 HIS : no HD1:sc= -3.35! C(o=-3.3!,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 39 N ARG A 4 53.781 2.743 7.710 1.00 0.00 N ATOM 40 CA ARG A 4 53.072 3.064 6.639 1.00 0.00 C ATOM 41 C ARG A 4 53.945 3.522 5.501 1.00 0.00 C ATOM 42 O ARG A 4 53.514 3.678 4.358 1.00 0.00 O ATOM 43 CB ARG A 4 51.941 4.040 6.905 1.00 0.00 C ATOM 44 CG ARG A 4 51.016 3.487 7.992 1.00 0.00 C ATOM 45 CD ARG A 4 49.965 4.537 8.351 1.00 0.00 C ATOM 46 NE ARG A 4 50.626 5.698 9.011 1.00 0.00 N ATOM 47 CZ ARG A 4 51.166 5.557 10.191 1.00 0.00 C ATOM 48 NH1 ARG A 4 50.462 5.793 11.263 1.00 0.00 N ATOM 49 NH2 ARG A 4 52.410 5.178 10.297 1.00 0.00 N ATOM 0 HA ARG A 4 52.585 2.136 6.338 1.00 0.00 H new ATOM 0 HB2 ARG A 4 52.346 5.003 7.216 1.00 0.00 H new ATOM 0 HB3 ARG A 4 51.376 4.213 5.989 1.00 0.00 H new ATOM 0 HG2 ARG A 4 50.530 2.576 7.642 1.00 0.00 H new ATOM 0 HG3 ARG A 4 51.595 3.220 8.876 1.00 0.00 H new ATOM 0 HD2 ARG A 4 49.442 4.865 7.453 1.00 0.00 H new ATOM 0 HD3 ARG A 4 49.217 4.105 9.016 1.00 0.00 H new ATOM 0 HE ARG A 4 50.656 6.603 8.541 1.00 0.00 H new ATOM 0 HH11 ARG A 4 49.489 6.088 11.180 1.00 0.00 H new ATOM 0 HH12 ARG A 4 50.884 5.683 12.185 1.00 0.00 H new ATOM 0 HH21 ARG A 4 52.960 4.992 9.458 1.00 0.00 H new ATOM 0 HH22 ARG A 4 52.833 5.068 11.219 1.00 0.00 H new ATOM 63 N TRP A 5 55.188 3.743 5.866 1.00 0.00 N ATOM 64 CA TRP A 5 56.204 4.193 4.914 1.00 0.00 C ATOM 65 C TRP A 5 56.061 3.434 3.592 1.00 0.00 C ATOM 66 O TRP A 5 56.534 3.884 2.548 1.00 0.00 O ATOM 67 CB TRP A 5 57.603 3.960 5.492 1.00 0.00 C ATOM 68 CG TRP A 5 58.624 4.634 4.631 1.00 0.00 C ATOM 69 CD1 TRP A 5 59.491 3.996 3.810 1.00 0.00 C ATOM 70 CD2 TRP A 5 58.897 6.058 4.491 1.00 0.00 C ATOM 71 NE1 TRP A 5 60.283 4.936 3.173 1.00 0.00 N ATOM 72 CE2 TRP A 5 59.960 6.222 3.556 1.00 0.00 C ATOM 73 CE3 TRP A 5 58.335 7.219 5.080 1.00 0.00 C ATOM 74 CZ2 TRP A 5 60.449 7.496 3.215 1.00 0.00 C ATOM 75 CZ3 TRP A 5 58.824 8.503 4.739 1.00 0.00 C ATOM 76 CH2 TRP A 5 59.878 8.640 3.808 1.00 0.00 C ATOM 0 H TRP A 5 55.531 3.620 6.819 1.00 0.00 H new ATOM 0 HA TRP A 5 56.064 5.258 4.731 1.00 0.00 H new ATOM 0 HB2 TRP A 5 57.656 4.350 6.509 1.00 0.00 H new ATOM 0 HB3 TRP A 5 57.810 2.891 5.549 1.00 0.00 H new ATOM 0 HD1 TRP A 5 59.555 2.926 3.674 1.00 0.00 H new ATOM 0 HE1 TRP A 5 61.016 4.706 2.502 1.00 0.00 H new ATOM 0 HE3 TRP A 5 57.529 7.123 5.793 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 61.256 7.597 2.504 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 58.390 9.382 5.192 1.00 0.00 H new ATOM 0 HH2 TRP A 5 60.246 9.622 3.551 1.00 0.00 H new ATOM 87 N LEU A 6 55.387 2.281 3.656 1.00 0.00 N ATOM 88 CA LEU A 6 55.149 1.441 2.482 1.00 0.00 C ATOM 89 C LEU A 6 53.646 1.296 2.219 1.00 0.00 C ATOM 90 O LEU A 6 53.243 0.884 1.131 1.00 0.00 O ATOM 91 CB LEU A 6 55.759 0.048 2.700 1.00 0.00 C ATOM 92 CG LEU A 6 57.183 0.168 3.259 1.00 0.00 C ATOM 93 CD1 LEU A 6 57.728 -1.235 3.542 1.00 0.00 C ATOM 94 CD2 LEU A 6 58.091 0.873 2.241 1.00 0.00 C ATOM 0 H LEU A 6 54.994 1.907 4.520 1.00 0.00 H new ATOM 0 HA LEU A 6 55.618 1.917 1.621 1.00 0.00 H new ATOM 0 HB2 LEU A 6 55.138 -0.524 3.390 1.00 0.00 H new ATOM 0 HB3 LEU A 6 55.777 -0.500 1.758 1.00 0.00 H new ATOM 0 HG LEU A 6 57.162 0.752 4.179 1.00 0.00 H new ATOM 0 HD11 LEU A 6 58.740 -1.159 3.940 1.00 0.00 H new ATOM 0 HD12 LEU A 6 57.088 -1.734 4.270 1.00 0.00 H new ATOM 0 HD13 LEU A 6 57.744 -1.812 2.618 1.00 0.00 H new ATOM 0 HD21 LEU A 6 59.099 0.953 2.647 1.00 0.00 H new ATOM 0 HD22 LEU A 6 58.117 0.297 1.316 1.00 0.00 H new ATOM 0 HD23 LEU A 6 57.702 1.870 2.036 1.00 0.00 H new ATOM 106 N GLU A 7 52.810 1.628 3.217 1.00 0.00 N ATOM 107 CA GLU A 7 51.358 1.516 3.055 1.00 0.00 C ATOM 108 C GLU A 7 50.793 2.805 2.460 1.00 0.00 C ATOM 109 O GLU A 7 49.610 2.885 2.134 1.00 0.00 O ATOM 110 CB GLU A 7 50.708 1.235 4.420 1.00 0.00 C ATOM 111 CG GLU A 7 49.289 0.684 4.232 1.00 0.00 C ATOM 112 CD GLU A 7 48.698 0.324 5.596 1.00 0.00 C ATOM 113 OE1 GLU A 7 48.552 1.220 6.411 1.00 0.00 O ATOM 114 OE2 GLU A 7 48.403 -0.841 5.803 1.00 0.00 O ATOM 0 H GLU A 7 53.112 1.970 4.129 1.00 0.00 H new ATOM 0 HA GLU A 7 51.136 0.693 2.375 1.00 0.00 H new ATOM 0 HB2 GLU A 7 51.312 0.519 4.977 1.00 0.00 H new ATOM 0 HB3 GLU A 7 50.674 2.151 5.010 1.00 0.00 H new ATOM 0 HG2 GLU A 7 48.662 1.425 3.736 1.00 0.00 H new ATOM 0 HG3 GLU A 7 49.311 -0.196 3.589 1.00 0.00 H new ATOM 121 N ARG A 8 51.653 3.809 2.318 1.00 0.00 N ATOM 122 CA ARG A 8 51.233 5.090 1.759 1.00 0.00 C ATOM 123 C ARG A 8 50.166 5.732 2.649 1.00 0.00 C ATOM 124 O ARG A 8 50.327 5.805 3.867 1.00 0.00 O ATOM 125 CB ARG A 8 50.691 4.883 0.331 1.00 0.00 C ATOM 126 CG ARG A 8 50.697 6.217 -0.455 1.00 0.00 C ATOM 127 CD ARG A 8 52.063 6.446 -1.121 1.00 0.00 C ATOM 128 NE ARG A 8 52.012 7.690 -1.939 1.00 0.00 N ATOM 129 CZ ARG A 8 53.076 8.094 -2.578 1.00 0.00 C ATOM 130 NH1 ARG A 8 53.143 9.316 -3.030 1.00 0.00 N ATOM 131 NH2 ARG A 8 54.073 7.273 -2.767 1.00 0.00 N ATOM 0 H ARG A 8 52.638 3.762 2.580 1.00 0.00 H new ATOM 0 HA ARG A 8 52.092 5.759 1.716 1.00 0.00 H new ATOM 0 HB2 ARG A 8 51.300 4.145 -0.191 1.00 0.00 H new ATOM 0 HB3 ARG A 8 49.677 4.486 0.376 1.00 0.00 H new ATOM 0 HG2 ARG A 8 49.914 6.202 -1.214 1.00 0.00 H new ATOM 0 HG3 ARG A 8 50.472 7.044 0.219 1.00 0.00 H new ATOM 0 HD2 ARG A 8 52.841 6.528 -0.362 1.00 0.00 H new ATOM 0 HD3 ARG A 8 52.321 5.594 -1.750 1.00 0.00 H new ATOM 0 HE ARG A 8 51.146 8.226 -2.000 1.00 0.00 H new ATOM 0 HH11 ARG A 8 52.363 9.957 -2.884 1.00 0.00 H new ATOM 0 HH12 ARG A 8 53.975 9.630 -3.529 1.00 0.00 H new ATOM 0 HH21 ARG A 8 54.020 6.317 -2.416 1.00 0.00 H new ATOM 0 HH22 ARG A 8 54.905 7.587 -3.266 1.00 0.00 H new ATOM 145 N ILE A 9 49.077 6.191 2.037 1.00 0.00 N ATOM 146 CA ILE A 9 47.995 6.818 2.790 1.00 0.00 C ATOM 147 C ILE A 9 46.724 6.879 1.944 1.00 0.00 C ATOM 148 O ILE A 9 46.723 7.431 0.844 1.00 0.00 O ATOM 149 CB ILE A 9 48.387 8.245 3.235 1.00 0.00 C ATOM 150 CG1 ILE A 9 47.334 8.778 4.214 1.00 0.00 C ATOM 151 CG2 ILE A 9 48.488 9.177 2.015 1.00 0.00 C ATOM 152 CD1 ILE A 9 47.751 10.161 4.721 1.00 0.00 C ATOM 0 H ILE A 9 48.921 6.141 1.030 1.00 0.00 H new ATOM 0 HA ILE A 9 47.810 6.212 3.677 1.00 0.00 H new ATOM 0 HB ILE A 9 49.359 8.212 3.727 1.00 0.00 H new ATOM 0 HG12 ILE A 9 46.364 8.838 3.721 1.00 0.00 H new ATOM 0 HG13 ILE A 9 47.223 8.091 5.053 1.00 0.00 H new ATOM 0 HG21 ILE A 9 48.765 10.179 2.344 1.00 0.00 H new ATOM 0 HG22 ILE A 9 49.246 8.798 1.329 1.00 0.00 H new ATOM 0 HG23 ILE A 9 47.525 9.216 1.506 1.00 0.00 H new ATOM 0 HD11 ILE A 9 47.000 10.535 5.416 1.00 0.00 H new ATOM 0 HD12 ILE A 9 48.712 10.087 5.230 1.00 0.00 H new ATOM 0 HD13 ILE A 9 47.839 10.846 3.878 1.00 0.00 H new ATOM 164 N GLY A 10 45.646 6.296 2.464 1.00 0.00 N ATOM 165 CA GLY A 10 44.374 6.277 1.755 1.00 0.00 C ATOM 166 C GLY A 10 43.579 7.548 1.972 1.00 0.00 C ATOM 167 O GLY A 10 42.349 7.540 1.912 1.00 0.00 O ATOM 0 H GLY A 10 45.630 5.832 3.372 1.00 0.00 H new ATOM 0 HA2 GLY A 10 44.556 6.142 0.689 1.00 0.00 H new ATOM 0 HA3 GLY A 10 43.787 5.422 2.089 1.00 0.00 H new ATOM 171 N LYS A 11 44.284 8.651 2.227 1.00 0.00 N ATOM 172 CA LYS A 11 43.636 9.947 2.456 1.00 0.00 C ATOM 173 C LYS A 11 43.715 10.808 1.199 1.00 0.00 C ATOM 174 O LYS A 11 44.747 11.416 0.916 1.00 0.00 O ATOM 175 CB LYS A 11 44.323 10.672 3.618 1.00 0.00 C ATOM 176 CG LYS A 11 43.479 11.885 4.040 1.00 0.00 C ATOM 177 CD LYS A 11 44.218 12.715 5.110 1.00 0.00 C ATOM 178 CE LYS A 11 44.053 12.078 6.499 1.00 0.00 C ATOM 179 NZ LYS A 11 42.604 11.946 6.823 1.00 0.00 N ATOM 0 H LYS A 11 45.302 8.675 2.281 1.00 0.00 H new ATOM 0 HA LYS A 11 42.588 9.776 2.703 1.00 0.00 H new ATOM 0 HB2 LYS A 11 44.448 9.992 4.461 1.00 0.00 H new ATOM 0 HB3 LYS A 11 45.320 10.996 3.319 1.00 0.00 H new ATOM 0 HG2 LYS A 11 43.268 12.508 3.171 1.00 0.00 H new ATOM 0 HG3 LYS A 11 42.519 11.548 4.432 1.00 0.00 H new ATOM 0 HD2 LYS A 11 45.276 12.783 4.858 1.00 0.00 H new ATOM 0 HD3 LYS A 11 43.828 13.733 5.122 1.00 0.00 H new ATOM 0 HE2 LYS A 11 44.531 11.098 6.519 1.00 0.00 H new ATOM 0 HE3 LYS A 11 44.549 12.690 7.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 42.473 11.997 7.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 42.075 12.717 6.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 42.252 11.032 6.474 1.00 0.00 H new ATOM 193 N ALA A 12 42.615 10.859 0.452 1.00 0.00 N ATOM 194 CA ALA A 12 42.564 11.652 -0.771 1.00 0.00 C ATOM 195 C ALA A 12 42.292 13.113 -0.434 1.00 0.00 C ATOM 196 O ALA A 12 41.314 13.696 -0.899 1.00 0.00 O ATOM 197 CB ALA A 12 41.467 11.114 -1.677 1.00 0.00 C ATOM 0 H ALA A 12 41.751 10.363 0.672 1.00 0.00 H new ATOM 0 HA ALA A 12 43.523 11.584 -1.285 1.00 0.00 H new ATOM 0 HB1 ALA A 12 41.428 11.706 -2.592 1.00 0.00 H new ATOM 0 HB2 ALA A 12 41.678 10.074 -1.926 1.00 0.00 H new ATOM 0 HB3 ALA A 12 40.508 11.176 -1.163 1.00 0.00 H new ATOM 203 N GLY A 13 43.161 13.697 0.385 1.00 0.00 N ATOM 204 CA GLY A 13 42.997 15.081 0.781 1.00 0.00 C ATOM 205 C GLY A 13 41.611 15.339 1.337 1.00 0.00 C ATOM 206 O GLY A 13 40.936 16.281 0.932 1.00 0.00 O ATOM 0 H GLY A 13 43.978 13.233 0.782 1.00 0.00 H new ATOM 0 HA2 GLY A 13 43.745 15.337 1.532 1.00 0.00 H new ATOM 0 HA3 GLY A 13 43.172 15.729 -0.077 1.00 0.00 H new ATOM 210 N PHE A 14 41.187 14.488 2.265 1.00 0.00 N ATOM 211 CA PHE A 14 39.867 14.626 2.874 1.00 0.00 C ATOM 212 C PHE A 14 38.776 14.555 1.809 1.00 0.00 C ATOM 213 O PHE A 14 37.841 15.356 1.811 1.00 0.00 O ATOM 214 CB PHE A 14 39.768 15.956 3.628 1.00 0.00 C ATOM 215 CG PHE A 14 38.522 15.963 4.488 1.00 0.00 C ATOM 216 CD1 PHE A 14 37.396 16.727 4.107 1.00 0.00 C ATOM 217 CD2 PHE A 14 38.485 15.200 5.677 1.00 0.00 C ATOM 218 CE1 PHE A 14 36.236 16.728 4.912 1.00 0.00 C ATOM 219 CE2 PHE A 14 37.325 15.202 6.481 1.00 0.00 C ATOM 220 CZ PHE A 14 36.200 15.965 6.100 1.00 0.00 C ATOM 0 H PHE A 14 41.734 13.699 2.611 1.00 0.00 H new ATOM 0 HA PHE A 14 39.726 13.805 3.577 1.00 0.00 H new ATOM 0 HB2 PHE A 14 40.652 16.099 4.250 1.00 0.00 H new ATOM 0 HB3 PHE A 14 39.738 16.785 2.921 1.00 0.00 H new ATOM 0 HD1 PHE A 14 37.423 17.311 3.199 1.00 0.00 H new ATOM 0 HD2 PHE A 14 39.344 14.615 5.970 1.00 0.00 H new ATOM 0 HE1 PHE A 14 35.376 17.312 4.619 1.00 0.00 H new ATOM 0 HE2 PHE A 14 37.298 14.619 7.390 1.00 0.00 H new ATOM 0 HZ PHE A 14 35.313 15.965 6.716 1.00 0.00 H new ATOM 230 N ILE A 15 38.903 13.589 0.902 1.00 0.00 N ATOM 231 CA ILE A 15 37.927 13.413 -0.166 1.00 0.00 C ATOM 232 C ILE A 15 37.889 14.640 -1.065 1.00 0.00 C ATOM 233 O ILE A 15 36.901 15.374 -1.100 1.00 0.00 O ATOM 234 CB ILE A 15 36.516 13.153 0.402 1.00 0.00 C ATOM 235 CG1 ILE A 15 36.608 12.110 1.527 1.00 0.00 C ATOM 236 CG2 ILE A 15 35.598 12.634 -0.709 1.00 0.00 C ATOM 237 CD1 ILE A 15 35.204 11.743 2.030 1.00 0.00 C ATOM 0 H ILE A 15 39.671 12.918 0.887 1.00 0.00 H new ATOM 0 HA ILE A 15 38.235 12.545 -0.749 1.00 0.00 H new ATOM 0 HB ILE A 15 36.106 14.082 0.797 1.00 0.00 H new ATOM 0 HG12 ILE A 15 37.116 11.217 1.163 1.00 0.00 H new ATOM 0 HG13 ILE A 15 37.205 12.504 2.350 1.00 0.00 H new ATOM 0 HG21 ILE A 15 34.603 12.452 -0.303 1.00 0.00 H new ATOM 0 HG22 ILE A 15 35.535 13.376 -1.505 1.00 0.00 H new ATOM 0 HG23 ILE A 15 36.002 11.705 -1.110 1.00 0.00 H new ATOM 0 HD11 ILE A 15 35.285 11.003 2.827 1.00 0.00 H new ATOM 0 HD12 ILE A 15 34.710 12.636 2.413 1.00 0.00 H new ATOM 0 HD13 ILE A 15 34.620 11.329 1.208 1.00 0.00 H new ATOM 249 N ILE A 16 38.977 14.841 -1.805 1.00 0.00 N ATOM 250 CA ILE A 16 39.096 15.966 -2.734 1.00 0.00 C ATOM 251 C ILE A 16 39.648 15.451 -4.058 1.00 0.00 C ATOM 252 O ILE A 16 38.956 15.461 -5.072 1.00 0.00 O ATOM 253 CB ILE A 16 40.046 17.055 -2.168 1.00 0.00 C ATOM 254 CG1 ILE A 16 39.428 17.710 -0.904 1.00 0.00 C ATOM 255 CG2 ILE A 16 40.341 18.125 -3.235 1.00 0.00 C ATOM 256 CD1 ILE A 16 38.401 18.805 -1.259 1.00 0.00 C ATOM 0 H ILE A 16 39.797 14.234 -1.779 1.00 0.00 H new ATOM 0 HA ILE A 16 38.112 16.412 -2.878 1.00 0.00 H new ATOM 0 HB ILE A 16 40.986 16.578 -1.889 1.00 0.00 H new ATOM 0 HG12 ILE A 16 38.945 16.943 -0.299 1.00 0.00 H new ATOM 0 HG13 ILE A 16 40.222 18.143 -0.296 1.00 0.00 H new ATOM 0 HG21 ILE A 16 41.009 18.879 -2.819 1.00 0.00 H new ATOM 0 HG22 ILE A 16 40.815 17.657 -4.098 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.408 18.597 -3.545 1.00 0.00 H new ATOM 0 HD11 ILE A 16 37.996 19.234 -0.343 1.00 0.00 H new ATOM 0 HD12 ILE A 16 38.889 19.587 -1.841 1.00 0.00 H new ATOM 0 HD13 ILE A 16 37.592 18.369 -1.844 1.00 0.00 H new ATOM 268 N ILE A 17 40.892 14.981 -4.040 1.00 0.00 N ATOM 269 CA ILE A 17 41.498 14.444 -5.252 1.00 0.00 C ATOM 270 C ILE A 17 40.841 13.111 -5.587 1.00 0.00 C ATOM 271 O ILE A 17 40.869 12.657 -6.732 1.00 0.00 O ATOM 272 CB ILE A 17 43.020 14.234 -5.070 1.00 0.00 C ATOM 273 CG1 ILE A 17 43.637 13.579 -6.323 1.00 0.00 C ATOM 274 CG2 ILE A 17 43.269 13.327 -3.862 1.00 0.00 C ATOM 275 CD1 ILE A 17 43.310 14.399 -7.584 1.00 0.00 C ATOM 0 H ILE A 17 41.491 14.961 -3.214 1.00 0.00 H new ATOM 0 HA ILE A 17 41.346 15.157 -6.062 1.00 0.00 H new ATOM 0 HB ILE A 17 43.485 15.207 -4.914 1.00 0.00 H new ATOM 0 HG12 ILE A 17 44.718 13.502 -6.204 1.00 0.00 H new ATOM 0 HG13 ILE A 17 43.255 12.564 -6.434 1.00 0.00 H new ATOM 0 HG21 ILE A 17 44.341 13.179 -3.733 1.00 0.00 H new ATOM 0 HG22 ILE A 17 42.857 13.792 -2.967 1.00 0.00 H new ATOM 0 HG23 ILE A 17 42.786 12.363 -4.025 1.00 0.00 H new ATOM 0 HD11 ILE A 17 43.755 13.919 -8.456 1.00 0.00 H new ATOM 0 HD12 ILE A 17 42.229 14.454 -7.712 1.00 0.00 H new ATOM 0 HD13 ILE A 17 43.714 15.406 -7.478 1.00 0.00 H new ATOM 287 N GLY A 18 40.243 12.493 -4.568 1.00 0.00 N ATOM 288 CA GLY A 18 39.567 11.216 -4.731 1.00 0.00 C ATOM 289 C GLY A 18 38.118 11.399 -5.130 1.00 0.00 C ATOM 290 O GLY A 18 37.623 10.719 -6.025 1.00 0.00 O ATOM 0 H GLY A 18 40.216 12.863 -3.618 1.00 0.00 H new ATOM 0 HA2 GLY A 18 40.082 10.625 -5.489 1.00 0.00 H new ATOM 0 HA3 GLY A 18 39.620 10.654 -3.799 1.00 0.00 H new ATOM 294 N GLY A 19 37.430 12.320 -4.456 1.00 0.00 N ATOM 295 CA GLY A 19 36.031 12.576 -4.758 1.00 0.00 C ATOM 296 C GLY A 19 35.852 13.376 -6.036 1.00 0.00 C ATOM 297 O GLY A 19 34.935 13.121 -6.816 1.00 0.00 O ATOM 0 H GLY A 19 37.817 12.893 -3.706 1.00 0.00 H new ATOM 0 HA2 GLY A 19 35.502 11.627 -4.849 1.00 0.00 H new ATOM 0 HA3 GLY A 19 35.576 13.116 -3.928 1.00 0.00 H new ATOM 301 N ALA A 20 36.726 14.358 -6.246 1.00 0.00 N ATOM 302 CA ALA A 20 36.645 15.203 -7.436 1.00 0.00 C ATOM 303 C ALA A 20 36.644 14.366 -8.712 1.00 0.00 C ATOM 304 O ALA A 20 35.607 14.205 -9.356 1.00 0.00 O ATOM 305 CB ALA A 20 37.815 16.174 -7.463 1.00 0.00 C ATOM 0 H ALA A 20 37.493 14.587 -5.614 1.00 0.00 H new ATOM 0 HA ALA A 20 35.708 15.758 -7.391 1.00 0.00 H new ATOM 0 HB1 ALA A 20 37.748 16.800 -8.353 1.00 0.00 H new ATOM 0 HB2 ALA A 20 37.786 16.803 -6.573 1.00 0.00 H new ATOM 0 HB3 ALA A 20 38.751 15.616 -7.482 1.00 0.00 H new ATOM 311 N LEU A 21 37.813 13.853 -9.081 1.00 0.00 N ATOM 312 CA LEU A 21 37.938 13.048 -10.295 1.00 0.00 C ATOM 313 C LEU A 21 37.521 13.866 -11.513 1.00 0.00 C ATOM 314 O LEU A 21 37.303 13.320 -12.595 1.00 0.00 O ATOM 315 CB LEU A 21 37.068 11.789 -10.198 1.00 0.00 C ATOM 316 CG LEU A 21 37.278 11.106 -8.843 1.00 0.00 C ATOM 317 CD1 LEU A 21 36.356 9.886 -8.747 1.00 0.00 C ATOM 318 CD2 LEU A 21 38.744 10.659 -8.701 1.00 0.00 C ATOM 0 H LEU A 21 38.683 13.978 -8.563 1.00 0.00 H new ATOM 0 HA LEU A 21 38.981 12.749 -10.402 1.00 0.00 H new ATOM 0 HB2 LEU A 21 36.018 12.053 -10.322 1.00 0.00 H new ATOM 0 HB3 LEU A 21 37.321 11.100 -11.004 1.00 0.00 H new ATOM 0 HG LEU A 21 37.044 11.808 -8.043 1.00 0.00 H new ATOM 0 HD11 LEU A 21 36.501 9.395 -7.785 1.00 0.00 H new ATOM 0 HD12 LEU A 21 35.318 10.206 -8.839 1.00 0.00 H new ATOM 0 HD13 LEU A 21 36.592 9.187 -9.550 1.00 0.00 H new ATOM 0 HD21 LEU A 21 38.885 10.174 -7.735 1.00 0.00 H new ATOM 0 HD22 LEU A 21 38.989 9.957 -9.498 1.00 0.00 H new ATOM 0 HD23 LEU A 21 39.398 11.529 -8.769 1.00 0.00 H new ATOM 330 N ASP A 22 37.412 15.178 -11.328 1.00 0.00 N ATOM 331 CA ASP A 22 37.019 16.067 -12.416 1.00 0.00 C ATOM 332 C ASP A 22 38.168 16.251 -13.402 1.00 0.00 C ATOM 333 O ASP A 22 38.231 15.578 -14.430 1.00 0.00 O ATOM 334 CB ASP A 22 36.606 17.428 -11.853 1.00 0.00 C ATOM 335 CG ASP A 22 35.320 17.276 -11.040 1.00 0.00 C ATOM 336 OD1 ASP A 22 35.413 17.214 -9.825 1.00 0.00 O ATOM 337 OD2 ASP A 22 34.262 17.224 -11.646 1.00 0.00 O ATOM 0 H ASP A 22 37.589 15.647 -10.440 1.00 0.00 H new ATOM 0 HA ASP A 22 36.175 15.618 -12.940 1.00 0.00 H new ATOM 0 HB2 ASP A 22 37.401 17.829 -11.224 1.00 0.00 H new ATOM 0 HB3 ASP A 22 36.453 18.138 -12.666 1.00 0.00 H new ATOM 342 N HIS A 23 39.076 17.170 -13.080 1.00 0.00 N ATOM 343 CA HIS A 23 40.225 17.444 -13.941 1.00 0.00 C ATOM 344 C HIS A 23 41.362 18.059 -13.133 1.00 0.00 C ATOM 345 O HIS A 23 41.845 19.146 -13.448 1.00 0.00 O ATOM 346 CB HIS A 23 39.822 18.401 -15.065 1.00 0.00 C ATOM 347 CG HIS A 23 38.706 17.793 -15.868 1.00 0.00 C ATOM 348 ND1 HIS A 23 38.896 16.680 -16.672 1.00 0.00 N ATOM 349 CD2 HIS A 23 37.383 18.133 -16.005 1.00 0.00 C ATOM 350 CE1 HIS A 23 37.716 16.391 -17.251 1.00 0.00 C ATOM 351 NE2 HIS A 23 36.760 17.247 -16.878 1.00 0.00 N ATOM 0 H HIS A 23 39.039 17.736 -12.232 1.00 0.00 H new ATOM 0 HA HIS A 23 40.565 16.502 -14.372 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.504 19.356 -14.647 1.00 0.00 H new ATOM 0 HB3 HIS A 23 40.678 18.604 -15.708 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.899 18.962 -15.510 1.00 0.00 H new ATOM 0 HE1 HIS A 23 37.561 15.568 -17.933 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.783 17.250 -17.171 1.00 0.00 H new ATOM 359 N LEU A 24 41.785 17.356 -12.087 1.00 0.00 N ATOM 360 CA LEU A 24 42.866 17.842 -11.237 1.00 0.00 C ATOM 361 C LEU A 24 43.380 16.713 -10.342 1.00 0.00 C ATOM 362 O LEU A 24 43.821 15.673 -10.830 1.00 0.00 O ATOM 363 CB LEU A 24 42.359 19.021 -10.380 1.00 0.00 C ATOM 364 CG LEU A 24 43.520 19.950 -9.989 1.00 0.00 C ATOM 365 CD1 LEU A 24 42.990 21.059 -9.075 1.00 0.00 C ATOM 366 CD2 LEU A 24 44.610 19.154 -9.254 1.00 0.00 C ATOM 0 H LEU A 24 41.399 16.454 -11.809 1.00 0.00 H new ATOM 0 HA LEU A 24 43.689 18.187 -11.863 1.00 0.00 H new ATOM 0 HB2 LEU A 24 41.608 19.583 -10.935 1.00 0.00 H new ATOM 0 HB3 LEU A 24 41.873 18.641 -9.481 1.00 0.00 H new ATOM 0 HG LEU A 24 43.950 20.387 -10.890 1.00 0.00 H new ATOM 0 HD11 LEU A 24 43.809 21.721 -8.794 1.00 0.00 H new ATOM 0 HD12 LEU A 24 42.226 21.630 -9.602 1.00 0.00 H new ATOM 0 HD13 LEU A 24 42.558 20.616 -8.178 1.00 0.00 H new ATOM 0 HD21 LEU A 24 45.427 19.822 -8.982 1.00 0.00 H new ATOM 0 HD22 LEU A 24 44.190 18.709 -8.352 1.00 0.00 H new ATOM 0 HD23 LEU A 24 44.987 18.366 -9.906 1.00 0.00 H new