USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 289 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl -131:sc= -0.204 (180deg=-2.95!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.198 X(o=-0.2,f=0.036) USER MOD Single : A 28 ASN : amide:sc= -0.0618 X(o=-0.062,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.136 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0155 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.675 -15.105 -3.154 1.00 0.00 N ATOM 2 CA GLY A 1 7.710 -14.166 -3.540 1.00 0.00 C ATOM 3 C GLY A 1 7.177 -12.759 -3.727 1.00 0.00 C ATOM 4 O GLY A 1 7.113 -11.981 -2.775 1.00 0.00 O ATOM 0 H1 GLY A 1 7.090 -16.051 -3.039 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.249 -14.802 -2.255 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.942 -15.136 -3.891 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.490 -14.157 -2.779 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.173 -14.502 -4.468 1.00 0.00 H new ATOM 8 N SER A 2 6.796 -12.431 -4.958 1.00 0.00 N ATOM 9 CA SER A 2 6.270 -11.107 -5.267 1.00 0.00 C ATOM 10 C SER A 2 4.759 -11.061 -5.067 1.00 0.00 C ATOM 11 O SER A 2 4.116 -12.093 -4.874 1.00 0.00 O ATOM 12 CB SER A 2 6.618 -10.720 -6.706 1.00 0.00 C ATOM 13 OG SER A 2 5.759 -11.367 -7.629 1.00 0.00 O ATOM 0 H SER A 2 6.842 -13.064 -5.757 1.00 0.00 H new ATOM 0 HA SER A 2 6.730 -10.393 -4.584 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.538 -9.640 -6.825 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.653 -10.988 -6.918 1.00 0.00 H new ATOM 0 HG SER A 2 6.000 -11.102 -8.541 1.00 0.00 H new ATOM 19 N SER A 3 4.197 -9.857 -5.114 1.00 0.00 N ATOM 20 CA SER A 3 2.762 -9.676 -4.935 1.00 0.00 C ATOM 21 C SER A 3 2.164 -8.890 -6.098 1.00 0.00 C ATOM 22 O SER A 3 2.831 -8.055 -6.706 1.00 0.00 O ATOM 23 CB SER A 3 2.479 -8.952 -3.617 1.00 0.00 C ATOM 24 OG SER A 3 2.613 -9.831 -2.513 1.00 0.00 O ATOM 0 H SER A 3 4.714 -8.993 -5.275 1.00 0.00 H new ATOM 0 HA SER A 3 2.297 -10.661 -4.908 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.167 -8.114 -3.504 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.471 -8.537 -3.635 1.00 0.00 H new ATOM 0 HG SER A 3 2.429 -9.344 -1.683 1.00 0.00 H new ATOM 30 N GLY A 4 0.899 -9.165 -6.401 1.00 0.00 N ATOM 31 CA GLY A 4 0.230 -8.476 -7.490 1.00 0.00 C ATOM 32 C GLY A 4 -0.445 -7.196 -7.039 1.00 0.00 C ATOM 33 O GLY A 4 -0.127 -6.113 -7.529 1.00 0.00 O ATOM 0 H GLY A 4 0.325 -9.852 -5.912 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.956 -8.245 -8.270 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.514 -9.139 -7.933 1.00 0.00 H new ATOM 37 N SER A 5 -1.382 -7.322 -6.104 1.00 0.00 N ATOM 38 CA SER A 5 -2.109 -6.167 -5.591 1.00 0.00 C ATOM 39 C SER A 5 -1.369 -5.537 -4.415 1.00 0.00 C ATOM 40 O SER A 5 -0.860 -6.239 -3.541 1.00 0.00 O ATOM 41 CB SER A 5 -3.519 -6.574 -5.162 1.00 0.00 C ATOM 42 OG SER A 5 -4.216 -7.200 -6.226 1.00 0.00 O ATOM 0 H SER A 5 -1.655 -8.212 -5.687 1.00 0.00 H new ATOM 0 HA SER A 5 -2.179 -5.429 -6.390 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.462 -7.253 -4.311 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.070 -5.694 -4.831 1.00 0.00 H new ATOM 0 HG SER A 5 -5.114 -7.452 -5.925 1.00 0.00 H new ATOM 48 N SER A 6 -1.313 -4.209 -4.401 1.00 0.00 N ATOM 49 CA SER A 6 -0.632 -3.484 -3.335 1.00 0.00 C ATOM 50 C SER A 6 0.834 -3.898 -3.247 1.00 0.00 C ATOM 51 O SER A 6 1.370 -4.097 -2.158 1.00 0.00 O ATOM 52 CB SER A 6 -1.325 -3.735 -1.995 1.00 0.00 C ATOM 53 OG SER A 6 -2.666 -3.277 -2.021 1.00 0.00 O ATOM 0 H SER A 6 -1.731 -3.613 -5.116 1.00 0.00 H new ATOM 0 HA SER A 6 -0.678 -2.420 -3.566 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.306 -4.800 -1.766 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.779 -3.228 -1.199 1.00 0.00 H new ATOM 0 HG SER A 6 -3.088 -3.450 -1.154 1.00 0.00 H new ATOM 59 N GLY A 7 1.477 -4.024 -4.404 1.00 0.00 N ATOM 60 CA GLY A 7 2.875 -4.413 -4.437 1.00 0.00 C ATOM 61 C GLY A 7 3.810 -3.223 -4.360 1.00 0.00 C ATOM 62 O GLY A 7 4.747 -3.107 -5.152 1.00 0.00 O ATOM 0 H GLY A 7 1.055 -3.864 -5.319 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.081 -5.087 -3.606 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.073 -4.968 -5.354 1.00 0.00 H new ATOM 66 N LEU A 8 3.556 -2.334 -3.405 1.00 0.00 N ATOM 67 CA LEU A 8 4.383 -1.145 -3.228 1.00 0.00 C ATOM 68 C LEU A 8 5.815 -1.525 -2.869 1.00 0.00 C ATOM 69 O LEU A 8 6.082 -2.601 -2.331 1.00 0.00 O ATOM 70 CB LEU A 8 3.792 -0.248 -2.139 1.00 0.00 C ATOM 71 CG LEU A 8 2.546 0.549 -2.527 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.693 0.834 -1.302 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.937 1.845 -3.220 1.00 0.00 C ATOM 0 H LEU A 8 2.785 -2.414 -2.742 1.00 0.00 H new ATOM 0 HA LEU A 8 4.399 -0.599 -4.171 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.547 -0.870 -1.278 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.562 0.454 -1.817 1.00 0.00 H new ATOM 0 HG LEU A 8 1.958 -0.049 -3.223 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.811 1.402 -1.597 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.383 -0.107 -0.847 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.272 1.412 -0.582 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.038 2.399 -3.489 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.547 2.448 -2.547 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.507 1.618 -4.121 1.00 0.00 H new ATOM 85 N PRO A 9 6.761 -0.624 -3.170 1.00 0.00 N ATOM 86 CA PRO A 9 8.183 -0.841 -2.885 1.00 0.00 C ATOM 87 C PRO A 9 8.486 -0.805 -1.391 1.00 0.00 C ATOM 88 O PRO A 9 7.662 -0.362 -0.592 1.00 0.00 O ATOM 89 CB PRO A 9 8.870 0.327 -3.598 1.00 0.00 C ATOM 90 CG PRO A 9 7.830 1.393 -3.667 1.00 0.00 C ATOM 91 CD PRO A 9 6.515 0.680 -3.811 1.00 0.00 C ATOM 0 HA PRO A 9 8.521 -1.821 -3.221 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.748 0.665 -3.048 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.209 0.039 -4.593 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.843 2.010 -2.768 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.008 2.058 -4.512 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.708 1.223 -3.320 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.232 0.566 -4.857 1.00 0.00 H new ATOM 99 N GLU A 10 9.673 -1.276 -1.023 1.00 0.00 N ATOM 100 CA GLU A 10 10.084 -1.298 0.376 1.00 0.00 C ATOM 101 C GLU A 10 10.164 0.117 0.942 1.00 0.00 C ATOM 102 O GLU A 10 10.834 0.984 0.384 1.00 0.00 O ATOM 103 CB GLU A 10 11.439 -1.994 0.522 1.00 0.00 C ATOM 104 CG GLU A 10 11.347 -3.510 0.518 1.00 0.00 C ATOM 105 CD GLU A 10 10.644 -4.049 -0.711 1.00 0.00 C ATOM 106 OE1 GLU A 10 10.924 -3.549 -1.821 1.00 0.00 O ATOM 107 OE2 GLU A 10 9.813 -4.969 -0.564 1.00 0.00 O ATOM 0 H GLU A 10 10.366 -1.647 -1.673 1.00 0.00 H new ATOM 0 HA GLU A 10 9.335 -1.855 0.939 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.091 -1.676 -0.291 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.907 -1.669 1.451 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.351 -3.931 0.571 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.815 -3.840 1.410 1.00 0.00 H new ATOM 114 N GLY A 11 9.473 0.343 2.056 1.00 0.00 N ATOM 115 CA GLY A 11 9.478 1.654 2.680 1.00 0.00 C ATOM 116 C GLY A 11 8.193 2.418 2.429 1.00 0.00 C ATOM 117 O GLY A 11 7.670 3.076 3.329 1.00 0.00 O ATOM 0 H GLY A 11 8.910 -0.358 2.537 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.627 1.542 3.754 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.321 2.231 2.300 1.00 0.00 H new ATOM 121 N TRP A 12 7.685 2.334 1.206 1.00 0.00 N ATOM 122 CA TRP A 12 6.454 3.026 0.840 1.00 0.00 C ATOM 123 C TRP A 12 5.243 2.360 1.484 1.00 0.00 C ATOM 124 O TRP A 12 5.090 1.140 1.424 1.00 0.00 O ATOM 125 CB TRP A 12 6.290 3.049 -0.680 1.00 0.00 C ATOM 126 CG TRP A 12 7.139 4.085 -1.353 1.00 0.00 C ATOM 127 CD1 TRP A 12 8.462 3.979 -1.674 1.00 0.00 C ATOM 128 CD2 TRP A 12 6.722 5.385 -1.786 1.00 0.00 C ATOM 129 NE1 TRP A 12 8.893 5.134 -2.280 1.00 0.00 N ATOM 130 CE2 TRP A 12 7.845 6.012 -2.362 1.00 0.00 C ATOM 131 CE3 TRP A 12 5.510 6.079 -1.747 1.00 0.00 C ATOM 132 CZ2 TRP A 12 7.788 7.299 -2.890 1.00 0.00 C ATOM 133 CZ3 TRP A 12 5.456 7.356 -2.271 1.00 0.00 C ATOM 134 CH2 TRP A 12 6.589 7.955 -2.837 1.00 0.00 C ATOM 0 H TRP A 12 8.106 1.794 0.450 1.00 0.00 H new ATOM 0 HA TRP A 12 6.520 4.050 1.207 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.542 2.067 -1.080 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.243 3.233 -0.923 1.00 0.00 H new ATOM 0 HD1 TRP A 12 9.079 3.114 -1.480 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.840 5.309 -2.615 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.631 5.625 -1.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.660 7.763 -3.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.525 7.902 -2.244 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.514 8.954 -3.239 1.00 0.00 H new ATOM 145 N GLU A 13 4.386 3.168 2.099 1.00 0.00 N ATOM 146 CA GLU A 13 3.188 2.655 2.754 1.00 0.00 C ATOM 147 C GLU A 13 1.928 3.154 2.054 1.00 0.00 C ATOM 148 O GLU A 13 1.991 4.025 1.186 1.00 0.00 O ATOM 149 CB GLU A 13 3.166 3.072 4.226 1.00 0.00 C ATOM 150 CG GLU A 13 2.431 2.093 5.126 1.00 0.00 C ATOM 151 CD GLU A 13 2.775 0.649 4.819 1.00 0.00 C ATOM 152 OE1 GLU A 13 2.134 0.064 3.920 1.00 0.00 O ATOM 153 OE2 GLU A 13 3.684 0.102 5.478 1.00 0.00 O ATOM 0 H GLU A 13 4.498 4.180 2.158 1.00 0.00 H new ATOM 0 HA GLU A 13 3.210 1.567 2.692 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.191 3.178 4.580 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.697 4.052 4.310 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.675 2.308 6.166 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.357 2.238 5.014 1.00 0.00 H new ATOM 160 N MET A 14 0.784 2.596 2.437 1.00 0.00 N ATOM 161 CA MET A 14 -0.491 2.985 1.846 1.00 0.00 C ATOM 162 C MET A 14 -1.516 3.309 2.930 1.00 0.00 C ATOM 163 O MET A 14 -1.733 2.518 3.847 1.00 0.00 O ATOM 164 CB MET A 14 -1.021 1.870 0.944 1.00 0.00 C ATOM 165 CG MET A 14 -2.225 2.281 0.113 1.00 0.00 C ATOM 166 SD MET A 14 -2.668 1.048 -1.126 1.00 0.00 S ATOM 167 CE MET A 14 -2.849 2.078 -2.580 1.00 0.00 C ATOM 0 H MET A 14 0.714 1.873 3.154 1.00 0.00 H new ATOM 0 HA MET A 14 -0.327 3.880 1.246 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.223 1.544 0.276 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.291 1.013 1.561 1.00 0.00 H new ATOM 0 HG2 MET A 14 -3.076 2.450 0.773 1.00 0.00 H new ATOM 0 HG3 MET A 14 -2.013 3.228 -0.383 1.00 0.00 H new ATOM 0 HE1 MET A 14 -3.792 1.846 -3.075 1.00 0.00 H new ATOM 0 HE2 MET A 14 -2.843 3.127 -2.286 1.00 0.00 H new ATOM 0 HE3 MET A 14 -2.023 1.888 -3.265 1.00 0.00 H new ATOM 177 N ARG A 15 -2.140 4.477 2.816 1.00 0.00 N ATOM 178 CA ARG A 15 -3.141 4.904 3.787 1.00 0.00 C ATOM 179 C ARG A 15 -4.171 5.823 3.137 1.00 0.00 C ATOM 180 O ARG A 15 -4.054 6.171 1.962 1.00 0.00 O ATOM 181 CB ARG A 15 -2.469 5.623 4.960 1.00 0.00 C ATOM 182 CG ARG A 15 -1.442 4.773 5.688 1.00 0.00 C ATOM 183 CD ARG A 15 -1.217 5.266 7.109 1.00 0.00 C ATOM 184 NE ARG A 15 -2.127 4.634 8.059 1.00 0.00 N ATOM 185 CZ ARG A 15 -2.441 5.160 9.238 1.00 0.00 C ATOM 186 NH1 ARG A 15 -1.920 6.322 9.609 1.00 0.00 N ATOM 187 NH2 ARG A 15 -3.277 4.523 10.048 1.00 0.00 N ATOM 0 H ARG A 15 -1.971 5.143 2.063 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.654 4.017 4.158 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.984 6.527 4.591 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.235 5.938 5.669 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.777 3.736 5.710 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.499 4.792 5.142 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.187 5.063 7.404 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.351 6.347 7.143 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.545 3.739 7.804 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.277 6.814 8.989 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.163 6.724 10.515 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.679 3.629 9.766 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.518 4.927 10.953 1.00 0.00 H new ATOM 201 N PHE A 16 -5.182 6.209 3.909 1.00 0.00 N ATOM 202 CA PHE A 16 -6.235 7.085 3.408 1.00 0.00 C ATOM 203 C PHE A 16 -6.586 8.157 4.436 1.00 0.00 C ATOM 204 O PHE A 16 -6.778 7.862 5.616 1.00 0.00 O ATOM 205 CB PHE A 16 -7.481 6.270 3.057 1.00 0.00 C ATOM 206 CG PHE A 16 -7.277 5.330 1.904 1.00 0.00 C ATOM 207 CD1 PHE A 16 -6.508 4.186 2.053 1.00 0.00 C ATOM 208 CD2 PHE A 16 -7.855 5.587 0.672 1.00 0.00 C ATOM 209 CE1 PHE A 16 -6.319 3.319 0.994 1.00 0.00 C ATOM 210 CE2 PHE A 16 -7.670 4.724 -0.392 1.00 0.00 C ATOM 211 CZ PHE A 16 -6.901 3.587 -0.229 1.00 0.00 C ATOM 0 H PHE A 16 -5.294 5.929 4.883 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.866 7.577 2.508 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.789 5.698 3.932 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.297 6.953 2.819 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -6.052 3.970 3.008 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.458 6.473 0.541 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.716 2.432 1.123 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.125 4.938 -1.348 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.756 2.909 -1.057 1.00 0.00 H new ATOM 221 N THR A 17 -6.667 9.402 3.979 1.00 0.00 N ATOM 222 CA THR A 17 -6.994 10.519 4.857 1.00 0.00 C ATOM 223 C THR A 17 -8.439 10.439 5.335 1.00 0.00 C ATOM 224 O THR A 17 -9.192 9.558 4.919 1.00 0.00 O ATOM 225 CB THR A 17 -6.772 11.871 4.154 1.00 0.00 C ATOM 226 OG1 THR A 17 -7.635 11.978 3.016 1.00 0.00 O ATOM 227 CG2 THR A 17 -5.324 12.021 3.714 1.00 0.00 C ATOM 0 H THR A 17 -6.511 9.663 3.005 1.00 0.00 H new ATOM 0 HA THR A 17 -6.326 10.451 5.716 1.00 0.00 H new ATOM 0 HB THR A 17 -7.004 12.666 4.862 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.489 12.841 2.575 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.192 12.984 3.220 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.672 11.968 4.586 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.070 11.219 3.021 1.00 0.00 H new ATOM 235 N VAL A 18 -8.819 11.362 6.212 1.00 0.00 N ATOM 236 CA VAL A 18 -10.176 11.396 6.746 1.00 0.00 C ATOM 237 C VAL A 18 -11.204 11.124 5.652 1.00 0.00 C ATOM 238 O VAL A 18 -11.890 10.102 5.672 1.00 0.00 O ATOM 239 CB VAL A 18 -10.487 12.755 7.401 1.00 0.00 C ATOM 240 CG1 VAL A 18 -11.942 12.815 7.840 1.00 0.00 C ATOM 241 CG2 VAL A 18 -9.555 13.005 8.576 1.00 0.00 C ATOM 0 H VAL A 18 -8.207 12.096 6.568 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.239 10.614 7.502 1.00 0.00 H new ATOM 0 HB VAL A 18 -10.323 13.541 6.664 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -12.144 13.782 8.301 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -12.589 12.684 6.973 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -12.137 12.022 8.562 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.789 13.969 9.027 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.685 12.217 9.318 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -8.522 13.008 8.227 1.00 0.00 H new ATOM 251 N ASP A 19 -11.304 12.045 4.700 1.00 0.00 N ATOM 252 CA ASP A 19 -12.246 11.903 3.597 1.00 0.00 C ATOM 253 C ASP A 19 -12.158 10.511 2.981 1.00 0.00 C ATOM 254 O ASP A 19 -13.162 9.950 2.542 1.00 0.00 O ATOM 255 CB ASP A 19 -11.977 12.965 2.529 1.00 0.00 C ATOM 256 CG ASP A 19 -12.581 12.601 1.186 1.00 0.00 C ATOM 257 OD1 ASP A 19 -12.043 11.691 0.522 1.00 0.00 O ATOM 258 OD2 ASP A 19 -13.589 13.228 0.800 1.00 0.00 O ATOM 0 H ASP A 19 -10.744 12.897 4.670 1.00 0.00 H new ATOM 0 HA ASP A 19 -13.252 12.042 3.992 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -12.384 13.920 2.860 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -10.901 13.098 2.416 1.00 0.00 H new ATOM 263 N GLY A 20 -10.949 9.958 2.951 1.00 0.00 N ATOM 264 CA GLY A 20 -10.753 8.636 2.386 1.00 0.00 C ATOM 265 C GLY A 20 -10.070 8.679 1.033 1.00 0.00 C ATOM 266 O GLY A 20 -10.462 7.964 0.110 1.00 0.00 O ATOM 0 H GLY A 20 -10.103 10.402 3.308 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.155 8.036 3.072 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.718 8.140 2.287 1.00 0.00 H new ATOM 270 N ILE A 21 -9.047 9.519 0.915 1.00 0.00 N ATOM 271 CA ILE A 21 -8.310 9.653 -0.335 1.00 0.00 C ATOM 272 C ILE A 21 -7.068 8.770 -0.337 1.00 0.00 C ATOM 273 O ILE A 21 -6.349 8.663 0.658 1.00 0.00 O ATOM 274 CB ILE A 21 -7.889 11.113 -0.587 1.00 0.00 C ATOM 275 CG1 ILE A 21 -9.123 12.014 -0.680 1.00 0.00 C ATOM 276 CG2 ILE A 21 -7.057 11.212 -1.857 1.00 0.00 C ATOM 277 CD1 ILE A 21 -8.835 13.466 -0.370 1.00 0.00 C ATOM 0 H ILE A 21 -8.710 10.117 1.670 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.981 9.335 -1.133 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.279 11.450 0.251 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.541 11.941 -1.684 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -9.883 11.647 0.010 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.767 12.250 -2.022 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.163 10.597 -1.755 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.644 10.860 -2.705 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -9.754 14.046 -0.455 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -8.445 13.551 0.644 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.098 13.849 -1.075 1.00 0.00 H new ATOM 289 N PRO A 22 -6.803 8.122 -1.481 1.00 0.00 N ATOM 290 CA PRO A 22 -5.645 7.238 -1.641 1.00 0.00 C ATOM 291 C PRO A 22 -4.327 8.006 -1.659 1.00 0.00 C ATOM 292 O PRO A 22 -4.006 8.686 -2.634 1.00 0.00 O ATOM 293 CB PRO A 22 -5.892 6.572 -2.997 1.00 0.00 C ATOM 294 CG PRO A 22 -6.753 7.533 -3.740 1.00 0.00 C ATOM 295 CD PRO A 22 -7.616 8.203 -2.707 1.00 0.00 C ATOM 0 HA PRO A 22 -5.553 6.534 -0.814 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.956 6.389 -3.525 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.385 5.607 -2.880 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.148 8.264 -4.276 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.362 7.017 -4.482 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.836 9.236 -2.976 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.572 7.693 -2.590 1.00 0.00 H new ATOM 303 N TYR A 23 -3.569 7.895 -0.574 1.00 0.00 N ATOM 304 CA TYR A 23 -2.287 8.581 -0.463 1.00 0.00 C ATOM 305 C TYR A 23 -1.218 7.650 0.101 1.00 0.00 C ATOM 306 O TYR A 23 -1.520 6.720 0.849 1.00 0.00 O ATOM 307 CB TYR A 23 -2.422 9.819 0.423 1.00 0.00 C ATOM 308 CG TYR A 23 -2.344 9.515 1.903 1.00 0.00 C ATOM 309 CD1 TYR A 23 -3.430 8.976 2.579 1.00 0.00 C ATOM 310 CD2 TYR A 23 -1.183 9.767 2.623 1.00 0.00 C ATOM 311 CE1 TYR A 23 -3.364 8.697 3.930 1.00 0.00 C ATOM 312 CE2 TYR A 23 -1.107 9.492 3.975 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.200 8.956 4.624 1.00 0.00 C ATOM 314 OH TYR A 23 -2.130 8.680 5.970 1.00 0.00 O ATOM 0 H TYR A 23 -3.820 7.336 0.242 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.982 8.891 -1.462 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.636 10.528 0.164 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.374 10.306 0.210 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.343 8.771 2.039 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.325 10.185 2.117 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.219 8.278 4.440 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.197 9.695 4.520 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.242 8.920 6.307 1.00 0.00 H new ATOM 324 N PHE A 24 0.034 7.909 -0.262 1.00 0.00 N ATOM 325 CA PHE A 24 1.150 7.095 0.207 1.00 0.00 C ATOM 326 C PHE A 24 2.029 7.884 1.174 1.00 0.00 C ATOM 327 O PHE A 24 2.035 9.115 1.162 1.00 0.00 O ATOM 328 CB PHE A 24 1.986 6.607 -0.977 1.00 0.00 C ATOM 329 CG PHE A 24 1.173 5.941 -2.050 1.00 0.00 C ATOM 330 CD1 PHE A 24 0.809 4.608 -1.935 1.00 0.00 C ATOM 331 CD2 PHE A 24 0.774 6.646 -3.174 1.00 0.00 C ATOM 332 CE1 PHE A 24 0.061 3.993 -2.921 1.00 0.00 C ATOM 333 CE2 PHE A 24 0.025 6.036 -4.163 1.00 0.00 C ATOM 334 CZ PHE A 24 -0.331 4.707 -4.037 1.00 0.00 C ATOM 0 H PHE A 24 0.301 8.676 -0.879 1.00 0.00 H new ATOM 0 HA PHE A 24 0.742 6.233 0.734 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.519 7.454 -1.409 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.739 5.907 -0.616 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.113 4.044 -1.066 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.051 7.684 -3.279 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.217 2.954 -2.819 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.281 6.598 -5.033 1.00 0.00 H new ATOM 0 HZ PHE A 24 -0.914 4.227 -4.809 1.00 0.00 H new ATOM 344 N VAL A 25 2.770 7.165 2.011 1.00 0.00 N ATOM 345 CA VAL A 25 3.653 7.796 2.985 1.00 0.00 C ATOM 346 C VAL A 25 5.059 7.214 2.909 1.00 0.00 C ATOM 347 O VAL A 25 5.240 5.995 2.918 1.00 0.00 O ATOM 348 CB VAL A 25 3.118 7.630 4.419 1.00 0.00 C ATOM 349 CG1 VAL A 25 4.063 8.276 5.420 1.00 0.00 C ATOM 350 CG2 VAL A 25 1.720 8.218 4.537 1.00 0.00 C ATOM 0 H VAL A 25 2.776 6.145 2.034 1.00 0.00 H new ATOM 0 HA VAL A 25 3.688 8.857 2.739 1.00 0.00 H new ATOM 0 HB VAL A 25 3.060 6.565 4.646 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.668 8.148 6.428 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.043 7.804 5.352 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.156 9.339 5.199 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.357 8.092 5.557 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.750 9.279 4.291 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.050 7.704 3.848 1.00 0.00 H new ATOM 360 N ASP A 26 6.054 8.091 2.834 1.00 0.00 N ATOM 361 CA ASP A 26 7.446 7.664 2.757 1.00 0.00 C ATOM 362 C ASP A 26 8.107 7.715 4.132 1.00 0.00 C ATOM 363 O ASP A 26 8.091 8.750 4.801 1.00 0.00 O ATOM 364 CB ASP A 26 8.219 8.544 1.773 1.00 0.00 C ATOM 365 CG ASP A 26 8.151 8.022 0.352 1.00 0.00 C ATOM 366 OD1 ASP A 26 7.036 7.966 -0.207 1.00 0.00 O ATOM 367 OD2 ASP A 26 9.213 7.668 -0.201 1.00 0.00 O ATOM 0 H ASP A 26 5.922 9.102 2.825 1.00 0.00 H new ATOM 0 HA ASP A 26 7.465 6.634 2.402 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.818 9.557 1.804 1.00 0.00 H new ATOM 0 HB3 ASP A 26 9.262 8.604 2.085 1.00 0.00 H new ATOM 372 N HIS A 27 8.686 6.594 4.547 1.00 0.00 N ATOM 373 CA HIS A 27 9.351 6.511 5.842 1.00 0.00 C ATOM 374 C HIS A 27 10.778 7.045 5.756 1.00 0.00 C ATOM 375 O HIS A 27 11.218 7.809 6.613 1.00 0.00 O ATOM 376 CB HIS A 27 9.365 5.065 6.341 1.00 0.00 C ATOM 377 CG HIS A 27 8.065 4.627 6.942 1.00 0.00 C ATOM 378 ND1 HIS A 27 7.661 4.989 8.209 1.00 0.00 N ATOM 379 CD2 HIS A 27 7.074 3.853 6.440 1.00 0.00 C ATOM 380 CE1 HIS A 27 6.479 4.455 8.462 1.00 0.00 C ATOM 381 NE2 HIS A 27 6.101 3.762 7.404 1.00 0.00 N ATOM 0 H HIS A 27 8.708 5.730 4.005 1.00 0.00 H new ATOM 0 HA HIS A 27 8.793 7.126 6.548 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.612 4.405 5.510 1.00 0.00 H new ATOM 0 HB3 HIS A 27 10.155 4.953 7.083 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.053 3.393 5.463 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.918 4.567 9.378 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.227 3.243 7.317 1.00 0.00 H new ATOM 389 N ASN A 28 11.495 6.636 4.714 1.00 0.00 N ATOM 390 CA ASN A 28 12.873 7.072 4.517 1.00 0.00 C ATOM 391 C ASN A 28 12.921 8.524 4.050 1.00 0.00 C ATOM 392 O ASN A 28 13.550 9.370 4.686 1.00 0.00 O ATOM 393 CB ASN A 28 13.572 6.173 3.496 1.00 0.00 C ATOM 394 CG ASN A 28 13.737 4.750 3.994 1.00 0.00 C ATOM 395 OD1 ASN A 28 14.797 4.376 4.498 1.00 0.00 O ATOM 396 ND2 ASN A 28 12.687 3.950 3.857 1.00 0.00 N ATOM 0 H ASN A 28 11.145 6.004 3.994 1.00 0.00 H new ATOM 0 HA ASN A 28 13.393 6.998 5.472 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.998 6.166 2.569 1.00 0.00 H new ATOM 0 HB3 ASN A 28 14.552 6.589 3.261 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.738 2.982 4.175 1.00 0.00 H new ATOM 0 HD22 ASN A 28 11.829 4.303 3.433 1.00 0.00 H new ATOM 403 N ARG A 29 12.254 8.804 2.936 1.00 0.00 N ATOM 404 CA ARG A 29 12.222 10.154 2.384 1.00 0.00 C ATOM 405 C ARG A 29 11.435 11.095 3.292 1.00 0.00 C ATOM 406 O ARG A 29 11.648 12.306 3.280 1.00 0.00 O ATOM 407 CB ARG A 29 11.602 10.141 0.985 1.00 0.00 C ATOM 408 CG ARG A 29 12.614 9.924 -0.128 1.00 0.00 C ATOM 409 CD ARG A 29 13.534 11.124 -0.285 1.00 0.00 C ATOM 410 NE ARG A 29 12.996 12.106 -1.224 1.00 0.00 N ATOM 411 CZ ARG A 29 13.162 12.033 -2.540 1.00 0.00 C ATOM 412 NH1 ARG A 29 13.846 11.029 -3.070 1.00 0.00 N ATOM 413 NH2 ARG A 29 12.642 12.966 -3.328 1.00 0.00 N ATOM 0 H ARG A 29 11.729 8.115 2.398 1.00 0.00 H new ATOM 0 HA ARG A 29 13.248 10.516 2.317 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.849 9.355 0.938 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.087 11.087 0.817 1.00 0.00 H new ATOM 0 HG2 ARG A 29 13.207 9.035 0.086 1.00 0.00 H new ATOM 0 HG3 ARG A 29 12.091 9.740 -1.066 1.00 0.00 H new ATOM 0 HD2 ARG A 29 13.684 11.595 0.686 1.00 0.00 H new ATOM 0 HD3 ARG A 29 14.512 10.789 -0.631 1.00 0.00 H new ATOM 0 HE ARG A 29 12.464 12.891 -0.848 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.246 10.310 -2.467 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.972 10.975 -4.081 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.115 13.740 -2.923 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.770 12.909 -4.338 1.00 0.00 H new ATOM 427 N ARG A 30 10.526 10.527 4.077 1.00 0.00 N ATOM 428 CA ARG A 30 9.706 11.314 4.990 1.00 0.00 C ATOM 429 C ARG A 30 8.910 12.372 4.232 1.00 0.00 C ATOM 430 O ARG A 30 8.859 13.535 4.634 1.00 0.00 O ATOM 431 CB ARG A 30 10.584 11.983 6.049 1.00 0.00 C ATOM 432 CG ARG A 30 10.980 11.056 7.187 1.00 0.00 C ATOM 433 CD ARG A 30 11.593 11.827 8.345 1.00 0.00 C ATOM 434 NE ARG A 30 12.858 12.457 7.976 1.00 0.00 N ATOM 435 CZ ARG A 30 13.357 13.523 8.592 1.00 0.00 C ATOM 436 NH1 ARG A 30 12.701 14.075 9.604 1.00 0.00 N ATOM 437 NH2 ARG A 30 14.514 14.038 8.198 1.00 0.00 N ATOM 0 H ARG A 30 10.339 9.525 4.099 1.00 0.00 H new ATOM 0 HA ARG A 30 9.005 10.640 5.482 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.487 12.365 5.572 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.053 12.842 6.459 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.103 10.510 7.535 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.693 10.316 6.824 1.00 0.00 H new ATOM 0 HD2 ARG A 30 10.893 12.591 8.683 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.756 11.151 9.184 1.00 0.00 H new ATOM 0 HE ARG A 30 13.388 12.056 7.202 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.812 13.681 9.911 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.086 14.893 10.076 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.022 13.616 7.421 1.00 0.00 H new ATOM 0 HH22 ARG A 30 14.896 14.857 8.672 1.00 0.00 H new ATOM 451 N THR A 31 8.290 11.961 3.129 1.00 0.00 N ATOM 452 CA THR A 31 7.498 12.872 2.313 1.00 0.00 C ATOM 453 C THR A 31 6.114 12.297 2.032 1.00 0.00 C ATOM 454 O THR A 31 5.870 11.108 2.241 1.00 0.00 O ATOM 455 CB THR A 31 8.196 13.177 0.974 1.00 0.00 C ATOM 456 OG1 THR A 31 7.495 14.216 0.282 1.00 0.00 O ATOM 457 CG2 THR A 31 8.260 11.933 0.101 1.00 0.00 C ATOM 0 H THR A 31 8.322 11.003 2.781 1.00 0.00 H new ATOM 0 HA THR A 31 7.396 13.797 2.880 1.00 0.00 H new ATOM 0 HB THR A 31 9.214 13.505 1.186 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.946 14.405 -0.567 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.757 12.173 -0.839 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.819 11.154 0.619 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.249 11.579 -0.103 1.00 0.00 H new ATOM 465 N THR A 32 5.210 13.149 1.558 1.00 0.00 N ATOM 466 CA THR A 32 3.850 12.725 1.249 1.00 0.00 C ATOM 467 C THR A 32 3.414 13.235 -0.120 1.00 0.00 C ATOM 468 O THR A 32 3.597 14.408 -0.445 1.00 0.00 O ATOM 469 CB THR A 32 2.852 13.222 2.312 1.00 0.00 C ATOM 470 OG1 THR A 32 3.091 14.605 2.599 1.00 0.00 O ATOM 471 CG2 THR A 32 2.971 12.405 3.590 1.00 0.00 C ATOM 0 H THR A 32 5.395 14.136 1.380 1.00 0.00 H new ATOM 0 HA THR A 32 3.851 11.635 1.244 1.00 0.00 H new ATOM 0 HB THR A 32 1.843 13.102 1.916 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.452 14.914 3.274 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.257 12.774 4.326 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.760 11.358 3.373 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.982 12.497 3.988 1.00 0.00 H new ATOM 479 N THR A 33 2.832 12.346 -0.919 1.00 0.00 N ATOM 480 CA THR A 33 2.369 12.706 -2.254 1.00 0.00 C ATOM 481 C THR A 33 1.174 11.856 -2.668 1.00 0.00 C ATOM 482 O THR A 33 0.965 10.762 -2.143 1.00 0.00 O ATOM 483 CB THR A 33 3.488 12.543 -3.300 1.00 0.00 C ATOM 484 OG1 THR A 33 3.053 13.051 -4.565 1.00 0.00 O ATOM 485 CG2 THR A 33 3.886 11.081 -3.443 1.00 0.00 C ATOM 0 H THR A 33 2.670 11.372 -0.665 1.00 0.00 H new ATOM 0 HA THR A 33 2.070 13.753 -2.214 1.00 0.00 H new ATOM 0 HB THR A 33 4.357 13.108 -2.962 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.770 12.945 -5.224 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.677 10.990 -4.187 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.244 10.706 -2.484 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.021 10.498 -3.760 1.00 0.00 H new ATOM 493 N TYR A 34 0.392 12.366 -3.613 1.00 0.00 N ATOM 494 CA TYR A 34 -0.786 11.653 -4.098 1.00 0.00 C ATOM 495 C TYR A 34 -0.438 10.781 -5.300 1.00 0.00 C ATOM 496 O TYR A 34 -0.963 9.678 -5.453 1.00 0.00 O ATOM 497 CB TYR A 34 -1.887 12.645 -4.475 1.00 0.00 C ATOM 498 CG TYR A 34 -2.188 13.657 -3.392 1.00 0.00 C ATOM 499 CD1 TYR A 34 -2.944 13.310 -2.279 1.00 0.00 C ATOM 500 CD2 TYR A 34 -1.714 14.960 -3.482 1.00 0.00 C ATOM 501 CE1 TYR A 34 -3.221 14.232 -1.288 1.00 0.00 C ATOM 502 CE2 TYR A 34 -1.986 15.888 -2.495 1.00 0.00 C ATOM 503 CZ TYR A 34 -2.739 15.519 -1.401 1.00 0.00 C ATOM 504 OH TYR A 34 -3.012 16.440 -0.415 1.00 0.00 O ATOM 0 H TYR A 34 0.552 13.270 -4.059 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.146 11.008 -3.296 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.594 13.173 -5.382 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.798 12.093 -4.708 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.322 12.302 -2.187 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.123 15.252 -4.338 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -3.811 13.946 -0.430 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -1.611 16.897 -2.580 1.00 0.00 H new ATOM 0 HH TYR A 34 -2.599 17.298 -0.646 1.00 0.00 H new ATOM 514 N ILE A 35 0.451 11.283 -6.150 1.00 0.00 N ATOM 515 CA ILE A 35 0.871 10.550 -7.338 1.00 0.00 C ATOM 516 C ILE A 35 1.446 9.187 -6.967 1.00 0.00 C ATOM 517 O ILE A 35 2.330 9.085 -6.118 1.00 0.00 O ATOM 518 CB ILE A 35 1.924 11.337 -8.142 1.00 0.00 C ATOM 519 CG1 ILE A 35 1.354 12.686 -8.585 1.00 0.00 C ATOM 520 CG2 ILE A 35 2.382 10.529 -9.346 1.00 0.00 C ATOM 521 CD1 ILE A 35 1.581 13.796 -7.582 1.00 0.00 C ATOM 0 H ILE A 35 0.895 12.195 -6.038 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.017 10.412 -7.955 1.00 0.00 H new ATOM 0 HB ILE A 35 2.787 11.520 -7.502 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.806 12.968 -9.536 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.284 12.579 -8.761 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.126 11.098 -9.904 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.821 9.590 -9.008 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.528 10.319 -9.990 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.151 14.723 -7.962 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.105 13.535 -6.637 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.651 13.930 -7.424 1.00 0.00 H new ATOM 533 N ASP A 36 0.938 8.143 -7.613 1.00 0.00 N ATOM 534 CA ASP A 36 1.402 6.785 -7.355 1.00 0.00 C ATOM 535 C ASP A 36 2.838 6.601 -7.835 1.00 0.00 C ATOM 536 O ASP A 36 3.187 6.932 -8.968 1.00 0.00 O ATOM 537 CB ASP A 36 0.487 5.771 -8.043 1.00 0.00 C ATOM 538 CG ASP A 36 1.055 4.365 -8.011 1.00 0.00 C ATOM 539 OD1 ASP A 36 1.189 3.804 -6.904 1.00 0.00 O ATOM 540 OD2 ASP A 36 1.365 3.826 -9.096 1.00 0.00 O ATOM 0 H ASP A 36 0.205 8.211 -8.319 1.00 0.00 H new ATOM 0 HA ASP A 36 1.373 6.616 -6.279 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.488 5.777 -7.556 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.329 6.073 -9.078 1.00 0.00 H new ATOM 545 N PRO A 37 3.693 6.061 -6.953 1.00 0.00 N ATOM 546 CA PRO A 37 5.105 5.821 -7.264 1.00 0.00 C ATOM 547 C PRO A 37 5.293 4.701 -8.279 1.00 0.00 C ATOM 548 O PRO A 37 6.084 4.824 -9.216 1.00 0.00 O ATOM 549 CB PRO A 37 5.704 5.424 -5.912 1.00 0.00 C ATOM 550 CG PRO A 37 4.557 4.871 -5.138 1.00 0.00 C ATOM 551 CD PRO A 37 3.346 5.643 -5.584 1.00 0.00 C ATOM 0 HA PRO A 37 5.577 6.694 -7.715 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.495 4.684 -6.031 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.145 6.283 -5.407 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.433 3.805 -5.331 1.00 0.00 H new ATOM 0 HG3 PRO A 37 4.719 4.984 -4.066 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.448 5.026 -5.568 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.156 6.500 -4.938 1.00 0.00 H new ATOM 559 N ARG A 38 4.561 3.608 -8.090 1.00 0.00 N ATOM 560 CA ARG A 38 4.648 2.464 -8.990 1.00 0.00 C ATOM 561 C ARG A 38 4.606 2.915 -10.447 1.00 0.00 C ATOM 562 O ARG A 38 5.543 2.674 -11.211 1.00 0.00 O ATOM 563 CB ARG A 38 3.505 1.484 -8.716 1.00 0.00 C ATOM 564 CG ARG A 38 3.556 0.862 -7.330 1.00 0.00 C ATOM 565 CD ARG A 38 2.245 0.177 -6.979 1.00 0.00 C ATOM 566 NE ARG A 38 1.212 1.134 -6.592 1.00 0.00 N ATOM 567 CZ ARG A 38 -0.089 0.872 -6.643 1.00 0.00 C ATOM 568 NH1 ARG A 38 -0.514 -0.312 -7.061 1.00 0.00 N ATOM 569 NH2 ARG A 38 -0.968 1.796 -6.273 1.00 0.00 N ATOM 0 H ARG A 38 3.901 3.490 -7.321 1.00 0.00 H new ATOM 0 HA ARG A 38 5.599 1.963 -8.809 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.555 2.004 -8.837 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.531 0.690 -9.463 1.00 0.00 H new ATOM 0 HG2 ARG A 38 4.370 0.138 -7.284 1.00 0.00 H new ATOM 0 HG3 ARG A 38 3.774 1.633 -6.591 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.899 -0.403 -7.835 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.411 -0.526 -6.163 1.00 0.00 H new ATOM 0 HE ARG A 38 1.506 2.054 -6.265 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.159 -1.024 -7.344 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.514 -0.511 -7.099 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.644 2.707 -5.949 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -1.967 1.594 -6.312 1.00 0.00 H new ATOM 583 N THR A 39 3.514 3.571 -10.828 1.00 0.00 N ATOM 584 CA THR A 39 3.349 4.054 -12.193 1.00 0.00 C ATOM 585 C THR A 39 2.337 5.192 -12.256 1.00 0.00 C ATOM 586 O THR A 39 1.134 4.974 -12.119 1.00 0.00 O ATOM 587 CB THR A 39 2.895 2.925 -13.137 1.00 0.00 C ATOM 588 OG1 THR A 39 2.532 3.469 -14.411 1.00 0.00 O ATOM 589 CG2 THR A 39 1.714 2.169 -12.548 1.00 0.00 C ATOM 0 H THR A 39 2.730 3.780 -10.209 1.00 0.00 H new ATOM 0 HA THR A 39 4.323 4.420 -12.518 1.00 0.00 H new ATOM 0 HB THR A 39 3.725 2.230 -13.262 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.246 2.745 -15.006 1.00 0.00 H new ATOM 0 HG21 THR A 39 1.411 1.377 -13.233 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.002 1.732 -11.592 1.00 0.00 H new ATOM 0 HG23 THR A 39 0.881 2.856 -12.397 1.00 0.00 H new ATOM 597 N GLY A 40 2.833 6.409 -12.463 1.00 0.00 N ATOM 598 CA GLY A 40 1.956 7.563 -12.540 1.00 0.00 C ATOM 599 C GLY A 40 2.310 8.628 -11.521 1.00 0.00 C ATOM 600 O GLY A 40 2.362 9.814 -11.846 1.00 0.00 O ATOM 0 H GLY A 40 3.825 6.616 -12.579 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.010 7.990 -13.541 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.926 7.244 -12.384 1.00 0.00 H new TER 604 GLY A 40