USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 280 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 Set 1.1: A 13 GLN : amide:sc= 0 X(o=0,f=0.086) USER MOD Set 1.2: A 15 TYR OH : rot 180:sc= 0 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 77:sc= 0.185 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 SER OG : rot 27:sc= 0.127 USER MOD Single : A 17 SER OG : rot 131:sc= -2.28 USER MOD Single : A 19 GLN : amide:sc= -0.116 K(o=-0.12,f=-1.7!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 30:sc= -0.351 USER MOD Single : A 26 ASN : amide:sc= 0.278 K(o=0.28,f=-10!) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0658 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -170:sc= -0.258 USER MOD Single : A 30 ASN : amide:sc= -0.813 K(o=-0.81,f=-1.3) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -171:sc= 1.06 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.970 9.656 -11.410 1.00 0.00 N ATOM 2 CA GLY A 1 -2.924 8.657 -11.300 1.00 0.00 C ATOM 3 C GLY A 1 -3.209 7.425 -12.136 1.00 0.00 C ATOM 4 O GLY A 1 -3.266 6.311 -11.613 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.728 10.478 -10.820 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.061 9.956 -12.402 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.872 9.251 -11.087 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.975 9.093 -11.613 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.812 8.366 -10.256 1.00 0.00 H new ATOM 8 N SER A 2 -3.391 7.623 -13.437 1.00 0.00 N ATOM 9 CA SER A 2 -3.679 6.520 -14.346 1.00 0.00 C ATOM 10 C SER A 2 -2.653 5.401 -14.184 1.00 0.00 C ATOM 11 O SER A 2 -1.485 5.559 -14.538 1.00 0.00 O ATOM 12 CB SER A 2 -3.687 7.013 -15.794 1.00 0.00 C ATOM 13 OG SER A 2 -3.966 5.952 -16.692 1.00 0.00 O ATOM 0 H SER A 2 -3.344 8.538 -13.886 1.00 0.00 H new ATOM 0 HA SER A 2 -4.665 6.126 -14.098 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.434 7.798 -15.910 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.720 7.454 -16.037 1.00 0.00 H new ATOM 0 HG SER A 2 -3.967 6.293 -17.611 1.00 0.00 H new ATOM 19 N SER A 3 -3.100 4.271 -13.645 1.00 0.00 N ATOM 20 CA SER A 3 -2.222 3.127 -13.432 1.00 0.00 C ATOM 21 C SER A 3 -3.001 1.819 -13.527 1.00 0.00 C ATOM 22 O SER A 3 -4.222 1.820 -13.678 1.00 0.00 O ATOM 23 CB SER A 3 -1.539 3.229 -12.066 1.00 0.00 C ATOM 24 OG SER A 3 -0.818 4.443 -11.946 1.00 0.00 O ATOM 0 H SER A 3 -4.065 4.124 -13.348 1.00 0.00 H new ATOM 0 HA SER A 3 -1.461 3.134 -14.213 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.288 3.167 -11.276 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.862 2.385 -11.930 1.00 0.00 H new ATOM 0 HG SER A 3 -1.443 5.180 -11.782 1.00 0.00 H new ATOM 30 N GLY A 4 -2.285 0.702 -13.437 1.00 0.00 N ATOM 31 CA GLY A 4 -2.924 -0.598 -13.515 1.00 0.00 C ATOM 32 C GLY A 4 -1.944 -1.739 -13.325 1.00 0.00 C ATOM 33 O GLY A 4 -0.778 -1.634 -13.705 1.00 0.00 O ATOM 0 H GLY A 4 -1.273 0.675 -13.311 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.703 -0.662 -12.756 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.413 -0.701 -14.483 1.00 0.00 H new ATOM 37 N SER A 5 -2.418 -2.831 -12.733 1.00 0.00 N ATOM 38 CA SER A 5 -1.573 -3.994 -12.488 1.00 0.00 C ATOM 39 C SER A 5 -0.279 -3.588 -11.790 1.00 0.00 C ATOM 40 O SER A 5 0.798 -4.090 -12.114 1.00 0.00 O ATOM 41 CB SER A 5 -1.255 -4.707 -13.804 1.00 0.00 C ATOM 42 OG SER A 5 -2.421 -5.282 -14.366 1.00 0.00 O ATOM 0 H SER A 5 -3.381 -2.935 -12.415 1.00 0.00 H new ATOM 0 HA SER A 5 -2.118 -4.677 -11.836 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.819 -3.999 -14.509 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.510 -5.484 -13.630 1.00 0.00 H new ATOM 0 HG SER A 5 -2.192 -5.730 -15.207 1.00 0.00 H new ATOM 48 N SER A 6 -0.392 -2.675 -10.831 1.00 0.00 N ATOM 49 CA SER A 6 0.769 -2.197 -10.089 1.00 0.00 C ATOM 50 C SER A 6 0.368 -1.729 -8.694 1.00 0.00 C ATOM 51 O SER A 6 -0.805 -1.470 -8.427 1.00 0.00 O ATOM 52 CB SER A 6 1.450 -1.055 -10.847 1.00 0.00 C ATOM 53 OG SER A 6 0.685 0.135 -10.771 1.00 0.00 O ATOM 0 H SER A 6 -1.276 -2.251 -10.549 1.00 0.00 H new ATOM 0 HA SER A 6 1.470 -3.025 -9.987 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.443 -0.880 -10.432 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.586 -1.337 -11.891 1.00 0.00 H new ATOM 0 HG SER A 6 1.142 0.850 -11.261 1.00 0.00 H new ATOM 59 N GLY A 7 1.352 -1.623 -7.806 1.00 0.00 N ATOM 60 CA GLY A 7 1.082 -1.187 -6.448 1.00 0.00 C ATOM 61 C GLY A 7 2.010 -0.075 -6.002 1.00 0.00 C ATOM 62 O GLY A 7 2.217 0.900 -6.726 1.00 0.00 O ATOM 0 H GLY A 7 2.331 -1.831 -8.003 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.050 -0.845 -6.378 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.183 -2.035 -5.770 1.00 0.00 H new ATOM 66 N LEU A 8 2.570 -0.218 -4.806 1.00 0.00 N ATOM 67 CA LEU A 8 3.480 0.784 -4.262 1.00 0.00 C ATOM 68 C LEU A 8 4.673 0.123 -3.578 1.00 0.00 C ATOM 69 O LEU A 8 4.583 -0.991 -3.060 1.00 0.00 O ATOM 70 CB LEU A 8 2.744 1.686 -3.270 1.00 0.00 C ATOM 71 CG LEU A 8 1.299 2.037 -3.626 1.00 0.00 C ATOM 72 CD1 LEU A 8 0.618 2.739 -2.462 1.00 0.00 C ATOM 73 CD2 LEU A 8 1.254 2.905 -4.875 1.00 0.00 C ATOM 0 H LEU A 8 2.410 -1.018 -4.194 1.00 0.00 H new ATOM 0 HA LEU A 8 3.849 1.390 -5.089 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.749 1.199 -2.295 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.307 2.614 -3.166 1.00 0.00 H new ATOM 0 HG LEU A 8 0.760 1.112 -3.831 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.409 2.981 -2.734 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.618 2.083 -1.591 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.156 3.657 -2.225 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.218 3.145 -5.114 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.809 3.826 -4.698 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.703 2.366 -5.709 1.00 0.00 H new ATOM 85 N PRO A 9 5.816 0.823 -3.573 1.00 0.00 N ATOM 86 CA PRO A 9 7.048 0.325 -2.954 1.00 0.00 C ATOM 87 C PRO A 9 6.954 0.281 -1.432 1.00 0.00 C ATOM 88 O PRO A 9 6.168 0.998 -0.814 1.00 0.00 O ATOM 89 CB PRO A 9 8.104 1.341 -3.395 1.00 0.00 C ATOM 90 CG PRO A 9 7.339 2.593 -3.657 1.00 0.00 C ATOM 91 CD PRO A 9 5.995 2.157 -4.172 1.00 0.00 C ATOM 0 HA PRO A 9 7.271 -0.699 -3.256 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.856 1.491 -2.621 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.629 1.004 -4.289 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.235 3.184 -2.747 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.853 3.219 -4.387 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.206 2.844 -3.867 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.977 2.114 -5.261 1.00 0.00 H new ATOM 99 N PRO A 10 7.775 -0.581 -0.813 1.00 0.00 N ATOM 100 CA PRO A 10 7.804 -0.739 0.644 1.00 0.00 C ATOM 101 C PRO A 10 8.393 0.480 1.347 1.00 0.00 C ATOM 102 O PRO A 10 9.604 0.570 1.543 1.00 0.00 O ATOM 103 CB PRO A 10 8.701 -1.961 0.851 1.00 0.00 C ATOM 104 CG PRO A 10 9.573 -2.000 -0.356 1.00 0.00 C ATOM 105 CD PRO A 10 8.738 -1.468 -1.488 1.00 0.00 C ATOM 0 HA PRO A 10 6.804 -0.853 1.062 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.291 -1.869 1.763 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.112 -2.873 0.943 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.467 -1.393 -0.211 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.908 -3.016 -0.563 1.00 0.00 H new ATOM 0 HD2 PRO A 10 9.344 -0.926 -2.214 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.235 -2.270 -2.028 1.00 0.00 H new ATOM 113 N GLY A 11 7.527 1.415 1.725 1.00 0.00 N ATOM 114 CA GLY A 11 7.981 2.615 2.403 1.00 0.00 C ATOM 115 C GLY A 11 6.979 3.749 2.309 1.00 0.00 C ATOM 116 O GLY A 11 6.912 4.602 3.194 1.00 0.00 O ATOM 0 H GLY A 11 6.520 1.363 1.574 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.169 2.387 3.452 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.929 2.936 1.972 1.00 0.00 H new ATOM 120 N TRP A 12 6.198 3.758 1.235 1.00 0.00 N ATOM 121 CA TRP A 12 5.195 4.797 1.028 1.00 0.00 C ATOM 122 C TRP A 12 3.895 4.448 1.745 1.00 0.00 C ATOM 123 O TRP A 12 3.453 3.300 1.723 1.00 0.00 O ATOM 124 CB TRP A 12 4.932 4.991 -0.466 1.00 0.00 C ATOM 125 CG TRP A 12 5.958 5.849 -1.143 1.00 0.00 C ATOM 126 CD1 TRP A 12 7.226 5.485 -1.497 1.00 0.00 C ATOM 127 CD2 TRP A 12 5.803 7.214 -1.545 1.00 0.00 C ATOM 128 NE1 TRP A 12 7.868 6.543 -2.095 1.00 0.00 N ATOM 129 CE2 TRP A 12 7.016 7.614 -2.138 1.00 0.00 C ATOM 130 CE3 TRP A 12 4.756 8.136 -1.465 1.00 0.00 C ATOM 131 CZ2 TRP A 12 7.210 8.897 -2.644 1.00 0.00 C ATOM 132 CZ3 TRP A 12 4.950 9.409 -1.968 1.00 0.00 C ATOM 133 CH2 TRP A 12 6.168 9.779 -2.552 1.00 0.00 C ATOM 0 H TRP A 12 6.240 3.058 0.494 1.00 0.00 H new ATOM 0 HA TRP A 12 5.580 5.728 1.445 1.00 0.00 H new ATOM 0 HB2 TRP A 12 4.906 4.016 -0.953 1.00 0.00 H new ATOM 0 HB3 TRP A 12 3.948 5.440 -0.599 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.660 4.510 -1.331 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.824 6.532 -2.449 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.812 7.859 -1.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.149 9.185 -3.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.149 10.131 -1.910 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.287 10.781 -2.938 1.00 0.00 H new ATOM 144 N GLN A 13 3.287 5.446 2.378 1.00 0.00 N ATOM 145 CA GLN A 13 2.038 5.243 3.102 1.00 0.00 C ATOM 146 C GLN A 13 0.857 5.805 2.317 1.00 0.00 C ATOM 147 O GLN A 13 1.010 6.740 1.531 1.00 0.00 O ATOM 148 CB GLN A 13 2.109 5.902 4.480 1.00 0.00 C ATOM 149 CG GLN A 13 3.082 5.223 5.430 1.00 0.00 C ATOM 150 CD GLN A 13 2.662 5.344 6.881 1.00 0.00 C ATOM 151 OE1 GLN A 13 1.781 4.621 7.347 1.00 0.00 O ATOM 152 NE2 GLN A 13 3.292 6.261 7.606 1.00 0.00 N ATOM 0 H GLN A 13 3.639 6.403 2.404 1.00 0.00 H new ATOM 0 HA GLN A 13 1.891 4.170 3.228 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.400 6.946 4.360 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.115 5.898 4.927 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.165 4.169 5.167 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.072 5.662 5.305 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.016 6.839 7.180 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.052 6.387 8.589 1.00 0.00 H new ATOM 161 N SER A 14 -0.320 5.227 2.534 1.00 0.00 N ATOM 162 CA SER A 14 -1.527 5.668 1.843 1.00 0.00 C ATOM 163 C SER A 14 -2.500 6.325 2.817 1.00 0.00 C ATOM 164 O SER A 14 -2.829 5.760 3.860 1.00 0.00 O ATOM 165 CB SER A 14 -2.203 4.484 1.149 1.00 0.00 C ATOM 166 OG SER A 14 -2.566 3.483 2.085 1.00 0.00 O ATOM 0 H SER A 14 -0.464 4.453 3.182 1.00 0.00 H new ATOM 0 HA SER A 14 -1.239 6.404 1.092 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.090 4.828 0.618 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.529 4.062 0.404 1.00 0.00 H new ATOM 0 HG SER A 14 -2.716 3.894 2.962 1.00 0.00 H new ATOM 172 N TYR A 15 -2.958 7.522 2.467 1.00 0.00 N ATOM 173 CA TYR A 15 -3.892 8.259 3.310 1.00 0.00 C ATOM 174 C TYR A 15 -5.109 8.711 2.509 1.00 0.00 C ATOM 175 O TYR A 15 -5.165 8.537 1.291 1.00 0.00 O ATOM 176 CB TYR A 15 -3.200 9.472 3.935 1.00 0.00 C ATOM 177 CG TYR A 15 -2.082 9.108 4.886 1.00 0.00 C ATOM 178 CD1 TYR A 15 -2.355 8.545 6.127 1.00 0.00 C ATOM 179 CD2 TYR A 15 -0.753 9.326 4.543 1.00 0.00 C ATOM 180 CE1 TYR A 15 -1.337 8.211 6.999 1.00 0.00 C ATOM 181 CE2 TYR A 15 0.271 8.994 5.409 1.00 0.00 C ATOM 182 CZ TYR A 15 -0.025 8.438 6.635 1.00 0.00 C ATOM 183 OH TYR A 15 0.992 8.105 7.501 1.00 0.00 O ATOM 0 H TYR A 15 -2.698 8.002 1.606 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.229 7.592 4.104 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -2.799 10.101 3.140 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.941 10.067 4.469 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.380 8.366 6.415 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.517 9.762 3.584 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.566 7.775 7.960 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.299 9.169 5.127 1.00 0.00 H new ATOM 0 HH TYR A 15 1.855 8.328 7.093 1.00 0.00 H new ATOM 193 N LEU A 16 -6.082 9.293 3.201 1.00 0.00 N ATOM 194 CA LEU A 16 -7.299 9.772 2.556 1.00 0.00 C ATOM 195 C LEU A 16 -7.461 11.277 2.746 1.00 0.00 C ATOM 196 O LEU A 16 -7.293 11.794 3.850 1.00 0.00 O ATOM 197 CB LEU A 16 -8.520 9.041 3.118 1.00 0.00 C ATOM 198 CG LEU A 16 -8.624 7.553 2.785 1.00 0.00 C ATOM 199 CD1 LEU A 16 -9.899 6.963 3.367 1.00 0.00 C ATOM 200 CD2 LEU A 16 -8.574 7.338 1.279 1.00 0.00 C ATOM 0 H LEU A 16 -6.052 9.445 4.209 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.219 9.566 1.489 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.517 9.151 4.202 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.417 9.539 2.750 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.773 7.040 3.234 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.955 5.903 3.120 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.894 7.083 4.450 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.763 7.480 2.949 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.649 6.273 1.061 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.404 7.864 0.809 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.632 7.723 0.888 1.00 0.00 H new ATOM 212 N SER A 17 -7.790 11.973 1.663 1.00 0.00 N ATOM 213 CA SER A 17 -7.973 13.419 1.710 1.00 0.00 C ATOM 214 C SER A 17 -9.185 13.786 2.561 1.00 0.00 C ATOM 215 O SER A 17 -10.077 12.971 2.800 1.00 0.00 O ATOM 216 CB SER A 17 -8.140 13.979 0.296 1.00 0.00 C ATOM 217 OG SER A 17 -8.931 13.117 -0.504 1.00 0.00 O ATOM 0 H SER A 17 -7.935 11.559 0.742 1.00 0.00 H new ATOM 0 HA SER A 17 -7.085 13.858 2.165 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.605 14.964 0.344 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.161 14.111 -0.164 1.00 0.00 H new ATOM 0 HG SER A 17 -9.629 13.637 -0.954 1.00 0.00 H new ATOM 223 N PRO A 18 -9.219 15.042 3.030 1.00 0.00 N ATOM 224 CA PRO A 18 -10.316 15.547 3.861 1.00 0.00 C ATOM 225 C PRO A 18 -11.615 15.700 3.077 1.00 0.00 C ATOM 226 O PRO A 18 -12.599 16.234 3.588 1.00 0.00 O ATOM 227 CB PRO A 18 -9.808 16.913 4.327 1.00 0.00 C ATOM 228 CG PRO A 18 -8.833 17.332 3.281 1.00 0.00 C ATOM 229 CD PRO A 18 -8.191 16.066 2.784 1.00 0.00 C ATOM 0 HA PRO A 18 -10.556 14.865 4.677 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.625 17.629 4.417 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.334 16.846 5.306 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.334 17.860 2.470 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.087 18.012 3.692 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.936 16.133 1.726 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.268 15.846 3.321 1.00 0.00 H new ATOM 237 N GLN A 19 -11.610 15.228 1.835 1.00 0.00 N ATOM 238 CA GLN A 19 -12.789 15.313 0.981 1.00 0.00 C ATOM 239 C GLN A 19 -13.341 13.925 0.675 1.00 0.00 C ATOM 240 O GLN A 19 -14.511 13.775 0.326 1.00 0.00 O ATOM 241 CB GLN A 19 -12.449 16.038 -0.323 1.00 0.00 C ATOM 242 CG GLN A 19 -13.660 16.641 -1.017 1.00 0.00 C ATOM 243 CD GLN A 19 -13.308 17.855 -1.854 1.00 0.00 C ATOM 244 OE1 GLN A 19 -12.140 18.225 -1.972 1.00 0.00 O ATOM 245 NE2 GLN A 19 -14.320 18.483 -2.441 1.00 0.00 N ATOM 0 H GLN A 19 -10.803 14.783 1.398 1.00 0.00 H new ATOM 0 HA GLN A 19 -13.553 15.878 1.515 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.730 16.829 -0.112 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.962 15.338 -1.002 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -14.122 15.887 -1.654 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -14.400 16.923 -0.268 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -15.273 18.142 -2.316 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -14.144 19.306 -3.017 1.00 0.00 H new ATOM 254 N GLY A 20 -12.490 12.912 0.808 1.00 0.00 N ATOM 255 CA GLY A 20 -12.912 11.549 0.542 1.00 0.00 C ATOM 256 C GLY A 20 -12.001 10.843 -0.443 1.00 0.00 C ATOM 257 O GLY A 20 -11.986 9.614 -0.513 1.00 0.00 O ATOM 0 H GLY A 20 -11.516 13.011 1.095 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.934 10.990 1.477 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.929 11.556 0.151 1.00 0.00 H new ATOM 261 N ARG A 21 -11.242 11.621 -1.207 1.00 0.00 N ATOM 262 CA ARG A 21 -10.327 11.062 -2.195 1.00 0.00 C ATOM 263 C ARG A 21 -9.171 10.334 -1.515 1.00 0.00 C ATOM 264 O ARG A 21 -8.896 10.552 -0.335 1.00 0.00 O ATOM 265 CB ARG A 21 -9.784 12.168 -3.102 1.00 0.00 C ATOM 266 CG ARG A 21 -9.461 11.697 -4.511 1.00 0.00 C ATOM 267 CD ARG A 21 -10.725 11.446 -5.317 1.00 0.00 C ATOM 268 NE ARG A 21 -11.230 12.667 -5.940 1.00 0.00 N ATOM 269 CZ ARG A 21 -12.103 13.481 -5.358 1.00 0.00 C ATOM 270 NH1 ARG A 21 -12.567 13.206 -4.147 1.00 0.00 N ATOM 271 NH2 ARG A 21 -12.515 14.574 -5.988 1.00 0.00 N ATOM 0 H ARG A 21 -11.242 12.640 -1.161 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.880 10.344 -2.800 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.516 12.974 -3.156 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.883 12.586 -2.652 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.849 12.445 -5.015 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.870 10.782 -4.464 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.521 10.703 -6.088 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.493 11.027 -4.666 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.894 12.907 -6.873 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.254 12.367 -3.659 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -13.237 13.834 -3.703 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.161 14.789 -6.920 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.186 15.199 -5.540 1.00 0.00 H new ATOM 285 N ARG A 22 -8.498 9.469 -2.268 1.00 0.00 N ATOM 286 CA ARG A 22 -7.374 8.708 -1.737 1.00 0.00 C ATOM 287 C ARG A 22 -6.063 9.157 -2.377 1.00 0.00 C ATOM 288 O ARG A 22 -5.937 9.187 -3.601 1.00 0.00 O ATOM 289 CB ARG A 22 -7.585 7.212 -1.977 1.00 0.00 C ATOM 290 CG ARG A 22 -6.491 6.340 -1.383 1.00 0.00 C ATOM 291 CD ARG A 22 -6.745 4.865 -1.654 1.00 0.00 C ATOM 292 NE ARG A 22 -7.964 4.391 -1.004 1.00 0.00 N ATOM 293 CZ ARG A 22 -8.033 4.070 0.283 1.00 0.00 C ATOM 294 NH1 ARG A 22 -6.959 4.172 1.054 1.00 0.00 N ATOM 295 NH2 ARG A 22 -9.178 3.647 0.802 1.00 0.00 N ATOM 0 H ARG A 22 -8.712 9.278 -3.247 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.317 8.892 -0.664 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.544 6.916 -1.552 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.641 7.029 -3.050 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.527 6.627 -1.803 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.433 6.509 -0.308 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -6.820 4.702 -2.729 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.895 4.280 -1.302 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.808 4.302 -1.569 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.077 4.498 0.659 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.015 3.925 2.042 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.007 3.568 0.213 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.230 3.401 1.790 1.00 0.00 H new ATOM 309 N TYR A 23 -5.092 9.505 -1.541 1.00 0.00 N ATOM 310 CA TYR A 23 -3.792 9.955 -2.024 1.00 0.00 C ATOM 311 C TYR A 23 -2.664 9.369 -1.181 1.00 0.00 C ATOM 312 O TYR A 23 -2.900 8.815 -0.107 1.00 0.00 O ATOM 313 CB TYR A 23 -3.718 11.483 -2.004 1.00 0.00 C ATOM 314 CG TYR A 23 -3.653 12.067 -0.611 1.00 0.00 C ATOM 315 CD1 TYR A 23 -4.760 12.039 0.228 1.00 0.00 C ATOM 316 CD2 TYR A 23 -2.485 12.648 -0.133 1.00 0.00 C ATOM 317 CE1 TYR A 23 -4.706 12.572 1.501 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.421 13.183 1.139 1.00 0.00 C ATOM 319 CZ TYR A 23 -3.534 13.142 1.952 1.00 0.00 C ATOM 320 OH TYR A 23 -3.474 13.674 3.220 1.00 0.00 O ATOM 0 H TYR A 23 -5.180 9.484 -0.525 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.673 9.605 -3.050 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.840 11.803 -2.565 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.590 11.888 -2.518 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.679 11.592 -0.121 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.611 12.682 -0.767 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.577 12.543 2.140 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.505 13.631 1.495 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.577 14.035 3.381 1.00 0.00 H new ATOM 330 N TYR A 24 -1.438 9.495 -1.676 1.00 0.00 N ATOM 331 CA TYR A 24 -0.272 8.977 -0.970 1.00 0.00 C ATOM 332 C TYR A 24 0.601 10.115 -0.450 1.00 0.00 C ATOM 333 O TYR A 24 0.479 11.258 -0.890 1.00 0.00 O ATOM 334 CB TYR A 24 0.547 8.072 -1.892 1.00 0.00 C ATOM 335 CG TYR A 24 -0.281 7.031 -2.612 1.00 0.00 C ATOM 336 CD1 TYR A 24 -1.414 6.487 -2.021 1.00 0.00 C ATOM 337 CD2 TYR A 24 0.070 6.592 -3.882 1.00 0.00 C ATOM 338 CE1 TYR A 24 -2.174 5.536 -2.674 1.00 0.00 C ATOM 339 CE2 TYR A 24 -0.684 5.643 -4.544 1.00 0.00 C ATOM 340 CZ TYR A 24 -1.805 5.117 -3.936 1.00 0.00 C ATOM 341 OH TYR A 24 -2.558 4.170 -4.591 1.00 0.00 O ATOM 0 H TYR A 24 -1.226 9.951 -2.563 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.624 8.395 -0.118 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.061 8.689 -2.629 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.316 7.570 -1.305 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.706 6.813 -1.034 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.948 7.000 -4.360 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.052 5.123 -2.200 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.398 5.315 -5.532 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.493 4.242 -4.308 1.00 0.00 H new ATOM 351 N VAL A 25 1.483 9.793 0.491 1.00 0.00 N ATOM 352 CA VAL A 25 2.378 10.786 1.072 1.00 0.00 C ATOM 353 C VAL A 25 3.657 10.138 1.590 1.00 0.00 C ATOM 354 O VAL A 25 3.612 9.126 2.289 1.00 0.00 O ATOM 355 CB VAL A 25 1.698 11.548 2.225 1.00 0.00 C ATOM 356 CG1 VAL A 25 2.657 12.558 2.836 1.00 0.00 C ATOM 357 CG2 VAL A 25 0.430 12.232 1.737 1.00 0.00 C ATOM 0 H VAL A 25 1.597 8.852 0.867 1.00 0.00 H new ATOM 0 HA VAL A 25 2.627 11.490 0.278 1.00 0.00 H new ATOM 0 HB VAL A 25 1.422 10.831 2.998 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.159 13.087 3.649 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.534 12.039 3.224 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.966 13.273 2.074 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.037 12.765 2.565 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.679 12.938 0.945 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.262 11.483 1.351 1.00 0.00 H new ATOM 367 N ASN A 26 4.796 10.727 1.242 1.00 0.00 N ATOM 368 CA ASN A 26 6.088 10.207 1.672 1.00 0.00 C ATOM 369 C ASN A 26 6.456 10.738 3.054 1.00 0.00 C ATOM 370 O ASN A 26 6.102 11.860 3.415 1.00 0.00 O ATOM 371 CB ASN A 26 7.175 10.584 0.663 1.00 0.00 C ATOM 372 CG ASN A 26 8.507 9.931 0.976 1.00 0.00 C ATOM 373 OD1 ASN A 26 9.120 10.208 2.007 1.00 0.00 O ATOM 374 ND2 ASN A 26 8.961 9.057 0.084 1.00 0.00 N ATOM 0 H ASN A 26 4.850 11.565 0.663 1.00 0.00 H new ATOM 0 HA ASN A 26 6.014 9.121 1.727 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.856 10.291 -0.337 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.298 11.667 0.653 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.852 8.585 0.240 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.419 8.858 -0.757 1.00 0.00 H new ATOM 381 N THR A 27 7.170 9.922 3.824 1.00 0.00 N ATOM 382 CA THR A 27 7.586 10.308 5.167 1.00 0.00 C ATOM 383 C THR A 27 8.997 10.884 5.161 1.00 0.00 C ATOM 384 O THR A 27 9.236 11.978 5.674 1.00 0.00 O ATOM 385 CB THR A 27 7.535 9.113 6.136 1.00 0.00 C ATOM 386 OG1 THR A 27 8.293 8.019 5.606 1.00 0.00 O ATOM 387 CG2 THR A 27 6.099 8.672 6.377 1.00 0.00 C ATOM 0 H THR A 27 7.472 8.990 3.540 1.00 0.00 H new ATOM 0 HA THR A 27 6.887 11.072 5.507 1.00 0.00 H new ATOM 0 HB THR A 27 7.966 9.426 7.087 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.257 7.264 6.229 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.089 7.826 7.065 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.532 9.497 6.808 1.00 0.00 H new ATOM 0 HG23 THR A 27 5.646 8.376 5.431 1.00 0.00 H new ATOM 395 N THR A 28 9.932 10.141 4.576 1.00 0.00 N ATOM 396 CA THR A 28 11.321 10.577 4.504 1.00 0.00 C ATOM 397 C THR A 28 11.437 11.931 3.812 1.00 0.00 C ATOM 398 O THR A 28 11.869 12.914 4.415 1.00 0.00 O ATOM 399 CB THR A 28 12.193 9.553 3.753 1.00 0.00 C ATOM 400 OG1 THR A 28 12.000 8.247 4.306 1.00 0.00 O ATOM 401 CG2 THR A 28 13.664 9.932 3.835 1.00 0.00 C ATOM 0 H THR A 28 9.752 9.234 4.145 1.00 0.00 H new ATOM 0 HA THR A 28 11.679 10.664 5.530 1.00 0.00 H new ATOM 0 HB THR A 28 11.893 9.551 2.705 1.00 0.00 H new ATOM 0 HG1 THR A 28 12.556 7.601 3.822 1.00 0.00 H new ATOM 0 HG21 THR A 28 14.260 9.195 3.298 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.812 10.915 3.387 1.00 0.00 H new ATOM 0 HG23 THR A 28 13.975 9.959 4.879 1.00 0.00 H new ATOM 409 N THR A 29 11.047 11.976 2.542 1.00 0.00 N ATOM 410 CA THR A 29 11.108 13.209 1.768 1.00 0.00 C ATOM 411 C THR A 29 10.001 14.173 2.180 1.00 0.00 C ATOM 412 O THR A 29 10.084 15.374 1.927 1.00 0.00 O ATOM 413 CB THR A 29 10.993 12.931 0.257 1.00 0.00 C ATOM 414 OG1 THR A 29 9.616 12.822 -0.118 1.00 0.00 O ATOM 415 CG2 THR A 29 11.728 11.651 -0.114 1.00 0.00 C ATOM 0 H THR A 29 10.686 11.173 2.028 1.00 0.00 H new ATOM 0 HA THR A 29 12.077 13.663 1.974 1.00 0.00 H new ATOM 0 HB THR A 29 11.450 13.763 -0.279 1.00 0.00 H new ATOM 0 HG1 THR A 29 9.553 12.492 -1.038 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.633 11.475 -1.185 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.782 11.748 0.146 1.00 0.00 H new ATOM 0 HG23 THR A 29 11.296 10.812 0.431 1.00 0.00 H new ATOM 423 N ASN A 30 8.965 13.638 2.818 1.00 0.00 N ATOM 424 CA ASN A 30 7.840 14.451 3.266 1.00 0.00 C ATOM 425 C ASN A 30 7.193 15.180 2.092 1.00 0.00 C ATOM 426 O ASN A 30 6.862 16.361 2.188 1.00 0.00 O ATOM 427 CB ASN A 30 8.302 15.463 4.316 1.00 0.00 C ATOM 428 CG ASN A 30 8.778 14.796 5.592 1.00 0.00 C ATOM 429 OD1 ASN A 30 7.986 14.217 6.336 1.00 0.00 O ATOM 430 ND2 ASN A 30 10.079 14.875 5.851 1.00 0.00 N ATOM 0 H ASN A 30 8.881 12.645 3.036 1.00 0.00 H new ATOM 0 HA ASN A 30 7.099 13.787 3.711 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.109 16.068 3.903 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.481 16.142 4.548 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.458 14.445 6.695 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.699 15.365 5.206 1.00 0.00 H new ATOM 437 N GLU A 31 7.017 14.466 0.984 1.00 0.00 N ATOM 438 CA GLU A 31 6.410 15.045 -0.208 1.00 0.00 C ATOM 439 C GLU A 31 4.996 14.509 -0.415 1.00 0.00 C ATOM 440 O GLU A 31 4.715 13.341 -0.140 1.00 0.00 O ATOM 441 CB GLU A 31 7.266 14.744 -1.441 1.00 0.00 C ATOM 442 CG GLU A 31 8.313 15.806 -1.728 1.00 0.00 C ATOM 443 CD GLU A 31 7.727 17.203 -1.788 1.00 0.00 C ATOM 444 OE1 GLU A 31 7.662 17.864 -0.730 1.00 0.00 O ATOM 445 OE2 GLU A 31 7.332 17.635 -2.891 1.00 0.00 O ATOM 0 H GLU A 31 7.286 13.487 0.888 1.00 0.00 H new ATOM 0 HA GLU A 31 6.354 16.124 -0.067 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.763 13.784 -1.302 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.615 14.644 -2.309 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.081 15.771 -0.955 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.803 15.581 -2.675 1.00 0.00 H new ATOM 452 N THR A 32 4.107 15.370 -0.900 1.00 0.00 N ATOM 453 CA THR A 32 2.723 14.985 -1.142 1.00 0.00 C ATOM 454 C THR A 32 2.508 14.591 -2.598 1.00 0.00 C ATOM 455 O THR A 32 2.989 15.262 -3.512 1.00 0.00 O ATOM 456 CB THR A 32 1.752 16.126 -0.782 1.00 0.00 C ATOM 457 OG1 THR A 32 2.104 16.687 0.487 1.00 0.00 O ATOM 458 CG2 THR A 32 0.317 15.621 -0.738 1.00 0.00 C ATOM 0 H THR A 32 4.322 16.340 -1.133 1.00 0.00 H new ATOM 0 HA THR A 32 2.517 14.127 -0.503 1.00 0.00 H new ATOM 0 HB THR A 32 1.827 16.894 -1.552 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.483 17.412 0.707 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.351 16.444 -0.482 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.042 15.221 -1.714 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.230 14.836 0.013 1.00 0.00 H new ATOM 466 N THR A 33 1.781 13.497 -2.810 1.00 0.00 N ATOM 467 CA THR A 33 1.503 13.013 -4.156 1.00 0.00 C ATOM 468 C THR A 33 0.051 12.570 -4.291 1.00 0.00 C ATOM 469 O THR A 33 -0.702 12.573 -3.318 1.00 0.00 O ATOM 470 CB THR A 33 2.424 11.837 -4.531 1.00 0.00 C ATOM 471 OG1 THR A 33 2.472 11.687 -5.954 1.00 0.00 O ATOM 472 CG2 THR A 33 1.936 10.543 -3.896 1.00 0.00 C ATOM 0 H THR A 33 1.375 12.930 -2.066 1.00 0.00 H new ATOM 0 HA THR A 33 1.691 13.843 -4.836 1.00 0.00 H new ATOM 0 HB THR A 33 3.424 12.053 -4.155 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.942 10.857 -6.180 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.602 9.727 -4.175 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.928 10.650 -2.811 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.927 10.324 -4.246 1.00 0.00 H new ATOM 480 N TRP A 34 -0.336 12.189 -5.503 1.00 0.00 N ATOM 481 CA TRP A 34 -1.699 11.742 -5.766 1.00 0.00 C ATOM 482 C TRP A 34 -1.716 10.293 -6.238 1.00 0.00 C ATOM 483 O TRP A 34 -1.347 9.998 -7.375 1.00 0.00 O ATOM 484 CB TRP A 34 -2.360 12.641 -6.812 1.00 0.00 C ATOM 485 CG TRP A 34 -2.822 13.955 -6.260 1.00 0.00 C ATOM 486 CD1 TRP A 34 -2.251 15.178 -6.468 1.00 0.00 C ATOM 487 CD2 TRP A 34 -3.951 14.177 -5.407 1.00 0.00 C ATOM 488 NE1 TRP A 34 -2.957 16.147 -5.796 1.00 0.00 N ATOM 489 CE2 TRP A 34 -4.004 15.559 -5.138 1.00 0.00 C ATOM 490 CE3 TRP A 34 -4.922 13.344 -4.846 1.00 0.00 C ATOM 491 CZ2 TRP A 34 -4.990 16.122 -4.332 1.00 0.00 C ATOM 492 CZ3 TRP A 34 -5.899 13.904 -4.046 1.00 0.00 C ATOM 493 CH2 TRP A 34 -5.928 15.283 -3.796 1.00 0.00 C ATOM 0 H TRP A 34 0.275 12.181 -6.320 1.00 0.00 H new ATOM 0 HA TRP A 34 -2.262 11.807 -4.835 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -1.654 12.824 -7.622 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -3.212 12.117 -7.244 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -1.374 15.357 -7.072 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -2.737 17.143 -5.789 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.909 12.281 -5.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -5.013 17.184 -4.137 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.653 13.269 -3.606 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.706 15.691 -3.168 1.00 0.00 H new ATOM 504 N GLU A 35 -2.145 9.393 -5.360 1.00 0.00 N ATOM 505 CA GLU A 35 -2.209 7.974 -5.690 1.00 0.00 C ATOM 506 C GLU A 35 -0.999 7.554 -6.520 1.00 0.00 C ATOM 507 O GLU A 35 -1.124 6.781 -7.470 1.00 0.00 O ATOM 508 CB GLU A 35 -3.498 7.662 -6.452 1.00 0.00 C ATOM 509 CG GLU A 35 -3.947 6.216 -6.323 1.00 0.00 C ATOM 510 CD GLU A 35 -5.022 5.846 -7.326 1.00 0.00 C ATOM 511 OE1 GLU A 35 -5.819 6.734 -7.696 1.00 0.00 O ATOM 512 OE2 GLU A 35 -5.065 4.670 -7.742 1.00 0.00 O ATOM 0 H GLU A 35 -2.453 9.621 -4.415 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.202 7.409 -4.758 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.292 8.314 -6.088 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.352 7.896 -7.507 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.088 5.559 -6.459 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.323 6.045 -5.314 1.00 0.00 H new ATOM 519 N ARG A 36 0.170 8.070 -6.155 1.00 0.00 N ATOM 520 CA ARG A 36 1.401 7.751 -6.867 1.00 0.00 C ATOM 521 C ARG A 36 2.624 8.139 -6.040 1.00 0.00 C ATOM 522 O ARG A 36 2.972 9.313 -5.914 1.00 0.00 O ATOM 523 CB ARG A 36 1.437 8.470 -8.217 1.00 0.00 C ATOM 524 CG ARG A 36 0.548 7.831 -9.271 1.00 0.00 C ATOM 525 CD ARG A 36 1.121 8.014 -10.668 1.00 0.00 C ATOM 526 NE ARG A 36 0.694 9.273 -11.274 1.00 0.00 N ATOM 527 CZ ARG A 36 1.345 9.869 -12.266 1.00 0.00 C ATOM 528 NH1 ARG A 36 2.448 9.324 -12.761 1.00 0.00 N ATOM 529 NH2 ARG A 36 0.894 11.013 -12.764 1.00 0.00 N ATOM 0 H ARG A 36 0.290 8.711 -5.370 1.00 0.00 H new ATOM 0 HA ARG A 36 1.424 6.674 -7.036 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.131 9.506 -8.075 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.464 8.488 -8.582 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.437 6.768 -9.059 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.448 8.272 -9.224 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.210 7.986 -10.620 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.808 7.183 -11.300 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.151 9.719 -10.915 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.798 8.445 -12.380 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.946 9.784 -13.523 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.047 11.435 -12.385 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.395 11.470 -13.526 1.00 0.00 H new ATOM 543 N PRO A 37 3.291 7.129 -5.461 1.00 0.00 N ATOM 544 CA PRO A 37 4.484 7.340 -4.635 1.00 0.00 C ATOM 545 C PRO A 37 5.686 7.792 -5.458 1.00 0.00 C ATOM 546 O PRO A 37 6.451 6.969 -5.961 1.00 0.00 O ATOM 547 CB PRO A 37 4.742 5.959 -4.026 1.00 0.00 C ATOM 548 CG PRO A 37 4.127 5.001 -4.987 1.00 0.00 C ATOM 549 CD PRO A 37 2.932 5.705 -5.567 1.00 0.00 C ATOM 0 HA PRO A 37 4.334 8.126 -3.895 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.809 5.771 -3.908 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.292 5.872 -3.037 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.834 4.725 -5.769 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.831 4.080 -4.484 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.755 5.411 -6.602 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.022 5.477 -5.011 1.00 0.00 H new ATOM 557 N SER A 38 5.846 9.105 -5.591 1.00 0.00 N ATOM 558 CA SER A 38 6.953 9.666 -6.356 1.00 0.00 C ATOM 559 C SER A 38 8.157 9.928 -5.456 1.00 0.00 C ATOM 560 O SER A 38 8.200 10.923 -4.732 1.00 0.00 O ATOM 561 CB SER A 38 6.521 10.964 -7.041 1.00 0.00 C ATOM 562 OG SER A 38 5.904 10.702 -8.289 1.00 0.00 O ATOM 0 H SER A 38 5.223 9.800 -5.179 1.00 0.00 H new ATOM 0 HA SER A 38 7.241 8.941 -7.117 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.829 11.506 -6.396 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.389 11.607 -7.189 1.00 0.00 H new ATOM 0 HG SER A 38 5.636 11.548 -8.705 1.00 0.00 H new ATOM 568 N SER A 39 9.134 9.028 -5.508 1.00 0.00 N ATOM 569 CA SER A 39 10.337 9.158 -4.695 1.00 0.00 C ATOM 570 C SER A 39 11.421 9.924 -5.448 1.00 0.00 C ATOM 571 O SER A 39 12.028 10.851 -4.912 1.00 0.00 O ATOM 572 CB SER A 39 10.859 7.777 -4.294 1.00 0.00 C ATOM 573 OG SER A 39 12.030 7.885 -3.503 1.00 0.00 O ATOM 0 H SER A 39 9.116 8.201 -6.105 1.00 0.00 H new ATOM 0 HA SER A 39 10.079 9.717 -3.795 1.00 0.00 H new ATOM 0 HB2 SER A 39 10.089 7.241 -3.739 1.00 0.00 H new ATOM 0 HB3 SER A 39 11.073 7.192 -5.188 1.00 0.00 H new ATOM 0 HG SER A 39 12.343 6.989 -3.258 1.00 0.00 H new ATOM 579 N SER A 40 11.657 9.531 -6.696 1.00 0.00 N ATOM 580 CA SER A 40 12.669 10.177 -7.523 1.00 0.00 C ATOM 581 C SER A 40 12.029 11.173 -8.485 1.00 0.00 C ATOM 582 O SER A 40 10.820 11.148 -8.708 1.00 0.00 O ATOM 583 CB SER A 40 13.461 9.129 -8.308 1.00 0.00 C ATOM 584 OG SER A 40 14.362 8.434 -7.464 1.00 0.00 O ATOM 0 H SER A 40 11.161 8.768 -7.156 1.00 0.00 H new ATOM 0 HA SER A 40 13.349 10.719 -6.866 1.00 0.00 H new ATOM 0 HB2 SER A 40 12.774 8.422 -8.772 1.00 0.00 H new ATOM 0 HB3 SER A 40 14.013 9.614 -9.114 1.00 0.00 H new ATOM 0 HG SER A 40 14.855 7.769 -7.989 1.00 0.00 H new TER 590 SER A 40