USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 316 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 31 TYR OH : rot 78:sc= 0.0137 USER MOD Set 1.2: A 47 GLN : amide:sc= -0.464 X(o=-0.45,f=-0.32) USER MOD Set 2.1: A 13 TYR OH : rot -100:sc= 1.13 USER MOD Set 2.2: A 22 THR OG1 : rot 87:sc= 2.21 USER MOD Single : A 1 ASN : amide:sc= 0.017 K(o=0.017,f=-1.6) USER MOD Single : A 1 ASN N :NH3+ -169:sc= 1.95 (180deg=1.7) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot -64:sc= 1.21 USER MOD Single : A 16 SER OG : rot -93:sc= 1.27 USER MOD Single : A 17 ASN : amide:sc= -0.161 K(o=-0.16,f=-1.4!) USER MOD Single : A 18 THR OG1 : rot 165:sc= 1.16 USER MOD Single : A 21 THR OG1 : rot 87:sc= 0.0571 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.141 USER MOD Single : A 25 THR OG1 : rot -106:sc= 1.22 USER MOD Single : A 28 GLN : amide:sc= -1.9! C(o=-1.9!,f=-2!) USER MOD Single : A 29 THR OG1 : rot 44:sc= 0.826 USER MOD Single : A 30 CYS SG : rot -9:sc= 0.268 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 54:sc= 1.09 USER MOD Single : A 36 SER OG : rot 74:sc= 0.042 USER MOD Single : A 44 GLN : amide:sc= -0.0572 K(o=-0.057,f=-1.2!) USER MOD Single : A 48 MET CE :methyl -174:sc= 0 (180deg=-0.0413) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -9.169 7.294 -4.677 1.00 0.00 N ATOM 2 CA ASN A 1 -7.913 7.361 -5.439 1.00 0.00 C ATOM 3 C ASN A 1 -6.725 7.163 -4.514 1.00 0.00 C ATOM 4 O ASN A 1 -6.737 7.705 -3.412 1.00 0.00 O ATOM 5 CB ASN A 1 -7.766 8.697 -6.163 1.00 0.00 C ATOM 6 CG ASN A 1 -8.783 8.861 -7.282 1.00 0.00 C ATOM 7 OD1 ASN A 1 -9.586 7.976 -7.554 1.00 0.00 O ATOM 8 ND2 ASN A 1 -8.767 10.003 -7.942 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.972 7.243 -5.336 1.00 0.00 H new ATOM 0 H2 ASN A 1 -9.163 6.448 -4.072 1.00 0.00 H new ATOM 0 H3 ASN A 1 -9.261 8.143 -4.084 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.941 6.565 -6.183 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -7.882 9.511 -5.447 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -6.760 8.776 -6.575 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -9.433 10.165 -8.698 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -8.089 10.724 -7.697 1.00 0.00 H new ATOM 15 N PRO A 2 -5.674 6.438 -4.929 1.00 0.00 N ATOM 16 CA PRO A 2 -4.539 6.129 -4.062 1.00 0.00 C ATOM 17 C PRO A 2 -3.726 7.363 -3.652 1.00 0.00 C ATOM 18 O PRO A 2 -3.189 7.364 -2.547 1.00 0.00 O ATOM 19 CB PRO A 2 -3.735 5.058 -4.809 1.00 0.00 C ATOM 20 CG PRO A 2 -4.088 5.288 -6.272 1.00 0.00 C ATOM 21 CD PRO A 2 -5.527 5.797 -6.226 1.00 0.00 C ATOM 0 HA PRO A 2 -4.869 5.751 -3.095 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.665 5.168 -4.634 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -4.009 4.054 -4.485 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.421 6.016 -6.734 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.008 4.369 -6.852 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.720 6.501 -7.035 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.236 4.978 -6.341 1.00 0.00 H new ATOM 29 N GLU A 3 -3.732 8.454 -4.431 1.00 0.00 N ATOM 30 CA GLU A 3 -3.005 9.672 -4.067 1.00 0.00 C ATOM 31 C GLU A 3 -3.647 10.353 -2.855 1.00 0.00 C ATOM 32 O GLU A 3 -3.043 11.217 -2.217 1.00 0.00 O ATOM 33 CB GLU A 3 -2.987 10.651 -5.257 1.00 0.00 C ATOM 34 CG GLU A 3 -1.583 11.206 -5.537 1.00 0.00 C ATOM 35 CD GLU A 3 -0.906 10.438 -6.670 1.00 0.00 C ATOM 36 OE1 GLU A 3 -0.317 9.362 -6.428 1.00 0.00 O ATOM 37 OE2 GLU A 3 -1.012 10.861 -7.843 1.00 0.00 O ATOM 0 H GLU A 3 -4.233 8.515 -5.317 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.984 9.392 -3.808 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.358 10.143 -6.147 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.668 11.478 -5.054 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.651 12.262 -5.799 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.975 11.140 -4.634 1.00 0.00 H new ATOM 44 N ASP A 4 -4.894 9.978 -2.579 1.00 0.00 N ATOM 45 CA ASP A 4 -5.782 10.582 -1.607 1.00 0.00 C ATOM 46 C ASP A 4 -5.710 9.839 -0.278 1.00 0.00 C ATOM 47 O ASP A 4 -5.895 10.431 0.780 1.00 0.00 O ATOM 48 CB ASP A 4 -7.207 10.426 -2.136 1.00 0.00 C ATOM 49 CG ASP A 4 -8.134 11.601 -1.866 1.00 0.00 C ATOM 50 OD1 ASP A 4 -7.874 12.701 -2.401 1.00 0.00 O ATOM 51 OD2 ASP A 4 -9.263 11.339 -1.394 1.00 0.00 O ATOM 0 H ASP A 4 -5.332 9.194 -3.063 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.500 11.624 -1.456 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.161 10.261 -3.212 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.645 9.531 -1.695 1.00 0.00 H new ATOM 56 N TRP A 5 -5.509 8.518 -0.346 1.00 0.00 N ATOM 57 CA TRP A 5 -5.636 7.611 0.787 1.00 0.00 C ATOM 58 C TRP A 5 -4.292 7.328 1.470 1.00 0.00 C ATOM 59 O TRP A 5 -4.246 6.599 2.456 1.00 0.00 O ATOM 60 CB TRP A 5 -6.261 6.297 0.324 1.00 0.00 C ATOM 61 CG TRP A 5 -7.645 6.371 -0.245 1.00 0.00 C ATOM 62 CD1 TRP A 5 -8.688 7.057 0.273 1.00 0.00 C ATOM 63 CD2 TRP A 5 -8.166 5.674 -1.410 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.821 6.793 -0.472 1.00 0.00 N ATOM 65 CE2 TRP A 5 -9.558 5.936 -1.522 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.589 4.830 -2.374 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -10.345 5.358 -2.532 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -8.355 4.258 -3.408 1.00 0.00 C ATOM 69 CH2 TRP A 5 -9.740 4.501 -3.471 1.00 0.00 C ATOM 0 H TRP A 5 -5.248 8.045 -1.211 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.276 8.099 1.522 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.607 5.857 -0.429 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.278 5.612 1.171 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.643 7.708 1.133 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.741 7.184 -0.271 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.532 4.615 -2.321 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -11.403 5.569 -2.588 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.881 3.634 -4.151 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -10.337 4.031 -4.238 1.00 0.00 H new ATOM 80 N PHE A 6 -3.198 7.818 0.894 1.00 0.00 N ATOM 81 CA PHE A 6 -1.823 7.569 1.309 1.00 0.00 C ATOM 82 C PHE A 6 -1.597 8.062 2.743 1.00 0.00 C ATOM 83 O PHE A 6 -2.080 9.146 3.091 1.00 0.00 O ATOM 84 CB PHE A 6 -0.960 8.306 0.278 1.00 0.00 C ATOM 85 CG PHE A 6 0.534 8.364 0.510 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.283 7.185 0.692 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.189 9.608 0.438 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.685 7.259 0.779 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.588 9.677 0.512 1.00 0.00 C ATOM 90 CZ PHE A 6 3.334 8.500 0.661 1.00 0.00 C ATOM 0 H PHE A 6 -3.251 8.432 0.082 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.569 6.509 1.333 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.129 7.840 -0.693 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.326 9.330 0.207 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.784 6.230 0.764 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.612 10.514 0.325 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.264 6.361 0.937 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.088 10.633 0.454 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.413 8.547 0.685 1.00 0.00 H new ATOM 100 N THR A 7 -0.848 7.316 3.558 1.00 0.00 N ATOM 101 CA THR A 7 -0.504 7.683 4.930 1.00 0.00 C ATOM 102 C THR A 7 1.018 7.534 5.145 1.00 0.00 C ATOM 103 O THR A 7 1.512 6.482 5.561 1.00 0.00 O ATOM 104 CB THR A 7 -1.389 6.922 5.940 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.528 5.556 5.624 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.798 7.512 5.963 1.00 0.00 C ATOM 0 H THR A 7 -0.455 6.419 3.274 1.00 0.00 H new ATOM 0 HA THR A 7 -0.725 8.735 5.112 1.00 0.00 H new ATOM 0 HB THR A 7 -0.890 7.023 6.904 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.095 5.121 6.294 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.410 6.965 6.680 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.748 8.561 6.255 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.242 7.432 4.971 1.00 0.00 H new ATOM 114 N PRO A 8 1.807 8.587 4.863 1.00 0.00 N ATOM 115 CA PRO A 8 3.267 8.551 4.948 1.00 0.00 C ATOM 116 C PRO A 8 3.783 8.423 6.389 1.00 0.00 C ATOM 117 O PRO A 8 4.957 8.125 6.595 1.00 0.00 O ATOM 118 CB PRO A 8 3.747 9.829 4.263 1.00 0.00 C ATOM 119 CG PRO A 8 2.595 10.796 4.512 1.00 0.00 C ATOM 120 CD PRO A 8 1.366 9.902 4.422 1.00 0.00 C ATOM 0 HA PRO A 8 3.664 7.663 4.456 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.681 10.192 4.692 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.924 9.676 3.198 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.674 11.274 5.488 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.569 11.592 3.768 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.561 10.278 5.053 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.981 9.865 3.403 1.00 0.00 H new ATOM 128 N ASP A 9 2.936 8.646 7.400 1.00 0.00 N ATOM 129 CA ASP A 9 3.202 8.281 8.799 1.00 0.00 C ATOM 130 C ASP A 9 3.709 6.851 8.900 1.00 0.00 C ATOM 131 O ASP A 9 4.706 6.547 9.565 1.00 0.00 O ATOM 132 CB ASP A 9 1.897 8.393 9.608 1.00 0.00 C ATOM 133 CG ASP A 9 1.805 7.482 10.842 1.00 0.00 C ATOM 134 OD1 ASP A 9 2.787 7.371 11.616 1.00 0.00 O ATOM 135 OD2 ASP A 9 0.715 6.887 11.019 1.00 0.00 O ATOM 0 H ASP A 9 2.029 9.094 7.268 1.00 0.00 H new ATOM 0 HA ASP A 9 3.961 8.957 9.192 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.778 9.427 9.931 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.060 8.167 8.948 1.00 0.00 H new ATOM 140 N THR A 10 2.965 5.957 8.266 1.00 0.00 N ATOM 141 CA THR A 10 3.088 4.542 8.500 1.00 0.00 C ATOM 142 C THR A 10 3.935 3.908 7.384 1.00 0.00 C ATOM 143 O THR A 10 4.552 2.860 7.579 1.00 0.00 O ATOM 144 CB THR A 10 1.689 3.954 8.781 1.00 0.00 C ATOM 145 OG1 THR A 10 1.693 2.546 8.798 1.00 0.00 O ATOM 146 CG2 THR A 10 0.588 4.470 7.848 1.00 0.00 C ATOM 0 H THR A 10 2.258 6.203 7.573 1.00 0.00 H new ATOM 0 HA THR A 10 3.651 4.300 9.401 1.00 0.00 H new ATOM 0 HB THR A 10 1.444 4.316 9.780 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.936 2.209 7.911 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.362 4.006 8.115 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.504 5.552 7.948 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.837 4.219 6.817 1.00 0.00 H new ATOM 154 N CYS A 11 4.025 4.566 6.226 1.00 0.00 N ATOM 155 CA CYS A 11 4.711 4.078 5.043 1.00 0.00 C ATOM 156 C CYS A 11 6.182 4.518 5.030 1.00 0.00 C ATOM 157 O CYS A 11 6.516 5.581 5.551 1.00 0.00 O ATOM 158 CB CYS A 11 3.960 4.641 3.834 1.00 0.00 C ATOM 159 SG CYS A 11 4.140 3.689 2.316 1.00 0.00 S ATOM 0 H CYS A 11 3.605 5.485 6.089 1.00 0.00 H new ATOM 0 HA CYS A 11 4.717 2.988 5.025 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.900 4.706 4.081 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.307 5.658 3.651 1.00 0.00 H new ATOM 164 N ALA A 12 7.060 3.748 4.377 1.00 0.00 N ATOM 165 CA ALA A 12 8.477 4.070 4.164 1.00 0.00 C ATOM 166 C ALA A 12 8.707 4.752 2.801 1.00 0.00 C ATOM 167 O ALA A 12 9.761 4.570 2.178 1.00 0.00 O ATOM 168 CB ALA A 12 9.310 2.785 4.297 1.00 0.00 C ATOM 0 H ALA A 12 6.795 2.852 3.968 1.00 0.00 H new ATOM 0 HA ALA A 12 8.796 4.783 4.924 1.00 0.00 H new ATOM 0 HB1 ALA A 12 10.364 3.016 4.140 1.00 0.00 H new ATOM 0 HB2 ALA A 12 9.175 2.366 5.294 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.983 2.060 3.551 1.00 0.00 H new ATOM 174 N TYR A 13 7.707 5.476 2.296 1.00 0.00 N ATOM 175 CA TYR A 13 7.714 6.114 0.987 1.00 0.00 C ATOM 176 C TYR A 13 7.136 7.512 1.095 1.00 0.00 C ATOM 177 O TYR A 13 6.320 7.771 1.980 1.00 0.00 O ATOM 178 CB TYR A 13 6.901 5.281 -0.008 1.00 0.00 C ATOM 179 CG TYR A 13 7.533 3.949 -0.342 1.00 0.00 C ATOM 180 CD1 TYR A 13 8.613 3.909 -1.239 1.00 0.00 C ATOM 181 CD2 TYR A 13 7.052 2.760 0.233 1.00 0.00 C ATOM 182 CE1 TYR A 13 9.170 2.677 -1.609 1.00 0.00 C ATOM 183 CE2 TYR A 13 7.602 1.523 -0.132 1.00 0.00 C ATOM 184 CZ TYR A 13 8.641 1.479 -1.085 1.00 0.00 C ATOM 185 OH TYR A 13 9.135 0.287 -1.508 1.00 0.00 O ATOM 0 H TYR A 13 6.840 5.638 2.809 1.00 0.00 H new ATOM 0 HA TYR A 13 8.741 6.182 0.628 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.906 5.109 0.403 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.772 5.853 -0.927 1.00 0.00 H new ATOM 0 HD1 TYR A 13 9.014 4.827 -1.643 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.254 2.799 0.960 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.004 2.645 -2.295 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.233 0.611 0.313 1.00 0.00 H new ATOM 0 HH TYR A 13 8.535 -0.095 -2.182 1.00 0.00 H new ATOM 195 N GLY A 14 7.512 8.367 0.143 1.00 0.00 N ATOM 196 CA GLY A 14 7.015 9.721 0.002 1.00 0.00 C ATOM 197 C GLY A 14 6.159 9.906 -1.249 1.00 0.00 C ATOM 198 O GLY A 14 5.713 11.024 -1.493 1.00 0.00 O ATOM 0 H GLY A 14 8.195 8.119 -0.572 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.427 9.981 0.882 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.858 10.411 -0.034 1.00 0.00 H new ATOM 202 N ASP A 15 5.899 8.851 -2.034 1.00 0.00 N ATOM 203 CA ASP A 15 5.047 8.920 -3.219 1.00 0.00 C ATOM 204 C ASP A 15 3.995 7.830 -3.079 1.00 0.00 C ATOM 205 O ASP A 15 4.345 6.672 -2.830 1.00 0.00 O ATOM 206 CB ASP A 15 5.783 8.737 -4.572 1.00 0.00 C ATOM 207 CG ASP A 15 7.292 8.990 -4.607 1.00 0.00 C ATOM 208 OD1 ASP A 15 8.056 8.099 -4.160 1.00 0.00 O ATOM 209 OD2 ASP A 15 7.736 10.033 -5.144 1.00 0.00 O ATOM 0 H ASP A 15 6.279 7.921 -1.859 1.00 0.00 H new ATOM 0 HA ASP A 15 4.629 9.926 -3.254 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.607 7.717 -4.913 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.316 9.401 -5.299 1.00 0.00 H new ATOM 214 N SER A 16 2.726 8.180 -3.296 1.00 0.00 N ATOM 215 CA SER A 16 1.609 7.244 -3.343 1.00 0.00 C ATOM 216 C SER A 16 1.874 6.147 -4.381 1.00 0.00 C ATOM 217 O SER A 16 1.534 4.990 -4.144 1.00 0.00 O ATOM 218 CB SER A 16 0.298 8.020 -3.596 1.00 0.00 C ATOM 219 OG SER A 16 -0.488 7.517 -4.661 1.00 0.00 O ATOM 0 H SER A 16 2.443 9.148 -3.447 1.00 0.00 H new ATOM 0 HA SER A 16 1.502 6.736 -2.385 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.298 8.007 -2.684 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.542 9.062 -3.802 1.00 0.00 H new ATOM 0 HG SER A 16 -0.266 7.997 -5.486 1.00 0.00 H new ATOM 225 N ASN A 17 2.508 6.484 -5.512 1.00 0.00 N ATOM 226 CA ASN A 17 2.796 5.546 -6.589 1.00 0.00 C ATOM 227 C ASN A 17 3.754 4.493 -6.082 1.00 0.00 C ATOM 228 O ASN A 17 3.483 3.300 -6.203 1.00 0.00 O ATOM 229 CB ASN A 17 3.417 6.271 -7.799 1.00 0.00 C ATOM 230 CG ASN A 17 2.748 5.939 -9.126 1.00 0.00 C ATOM 231 OD1 ASN A 17 1.574 5.566 -9.193 1.00 0.00 O ATOM 232 ND2 ASN A 17 3.471 6.067 -10.220 1.00 0.00 N ATOM 0 H ASN A 17 2.837 7.431 -5.701 1.00 0.00 H new ATOM 0 HA ASN A 17 1.864 5.082 -6.911 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.361 7.347 -7.634 1.00 0.00 H new ATOM 0 HB3 ASN A 17 4.474 6.013 -7.862 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.061 5.857 -11.130 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.441 6.376 -10.157 1.00 0.00 H new ATOM 239 N THR A 18 4.867 4.944 -5.508 1.00 0.00 N ATOM 240 CA THR A 18 5.916 4.072 -5.047 1.00 0.00 C ATOM 241 C THR A 18 5.389 3.188 -3.912 1.00 0.00 C ATOM 242 O THR A 18 5.661 1.985 -3.899 1.00 0.00 O ATOM 243 CB THR A 18 7.135 4.917 -4.640 1.00 0.00 C ATOM 244 OG1 THR A 18 7.352 5.961 -5.567 1.00 0.00 O ATOM 245 CG2 THR A 18 8.397 4.061 -4.624 1.00 0.00 C ATOM 0 H THR A 18 5.057 5.934 -5.354 1.00 0.00 H new ATOM 0 HA THR A 18 6.241 3.401 -5.842 1.00 0.00 H new ATOM 0 HB THR A 18 6.930 5.322 -3.649 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.969 6.618 -5.182 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.250 4.675 -4.334 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.276 3.247 -3.909 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.569 3.648 -5.618 1.00 0.00 H new ATOM 253 N ALA A 19 4.593 3.762 -3.001 1.00 0.00 N ATOM 254 CA ALA A 19 3.917 3.046 -1.933 1.00 0.00 C ATOM 255 C ALA A 19 3.010 1.961 -2.519 1.00 0.00 C ATOM 256 O ALA A 19 3.284 0.775 -2.355 1.00 0.00 O ATOM 257 CB ALA A 19 3.133 4.033 -1.062 1.00 0.00 C ATOM 0 H ALA A 19 4.402 4.764 -2.994 1.00 0.00 H new ATOM 0 HA ALA A 19 4.654 2.552 -1.299 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.628 3.491 -0.263 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.819 4.761 -0.630 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.393 4.550 -1.673 1.00 0.00 H new ATOM 263 N TRP A 20 1.958 2.365 -3.235 1.00 0.00 N ATOM 264 CA TRP A 20 0.941 1.500 -3.814 1.00 0.00 C ATOM 265 C TRP A 20 1.585 0.384 -4.629 1.00 0.00 C ATOM 266 O TRP A 20 1.312 -0.788 -4.385 1.00 0.00 O ATOM 267 CB TRP A 20 -0.003 2.344 -4.680 1.00 0.00 C ATOM 268 CG TRP A 20 -1.091 1.585 -5.362 1.00 0.00 C ATOM 269 CD1 TRP A 20 -0.950 0.908 -6.520 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.473 1.384 -4.945 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.147 0.319 -6.857 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.136 0.617 -5.947 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.235 1.775 -3.827 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.501 0.308 -5.876 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.606 1.469 -3.742 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.241 0.752 -4.771 1.00 0.00 C ATOM 0 H TRP A 20 1.789 3.351 -3.433 1.00 0.00 H new ATOM 0 HA TRP A 20 0.365 1.031 -3.016 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.456 3.112 -4.053 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.588 2.859 -5.437 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.038 0.839 -7.094 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.285 -0.267 -7.681 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -2.760 2.318 -3.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -4.976 -0.263 -6.660 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.174 1.787 -2.880 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.299 0.543 -4.710 1.00 0.00 H new ATOM 287 N THR A 21 2.446 0.731 -5.585 1.00 0.00 N ATOM 288 CA THR A 21 3.081 -0.235 -6.460 1.00 0.00 C ATOM 289 C THR A 21 3.962 -1.197 -5.652 1.00 0.00 C ATOM 290 O THR A 21 3.982 -2.380 -5.977 1.00 0.00 O ATOM 291 CB THR A 21 3.810 0.501 -7.597 1.00 0.00 C ATOM 292 OG1 THR A 21 2.869 1.219 -8.373 1.00 0.00 O ATOM 293 CG2 THR A 21 4.485 -0.434 -8.592 1.00 0.00 C ATOM 0 H THR A 21 2.719 1.696 -5.769 1.00 0.00 H new ATOM 0 HA THR A 21 2.334 -0.869 -6.938 1.00 0.00 H new ATOM 0 HB THR A 21 4.554 1.126 -7.103 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.728 2.105 -7.979 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.979 0.153 -9.366 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.224 -1.045 -8.073 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.736 -1.080 -9.050 1.00 0.00 H new ATOM 301 N THR A 22 4.619 -0.775 -4.564 1.00 0.00 N ATOM 302 CA THR A 22 5.280 -1.721 -3.662 1.00 0.00 C ATOM 303 C THR A 22 4.248 -2.700 -3.095 1.00 0.00 C ATOM 304 O THR A 22 4.434 -3.910 -3.197 1.00 0.00 O ATOM 305 CB THR A 22 6.044 -0.976 -2.558 1.00 0.00 C ATOM 306 OG1 THR A 22 7.026 -0.160 -3.165 1.00 0.00 O ATOM 307 CG2 THR A 22 6.721 -1.924 -1.563 1.00 0.00 C ATOM 0 H THR A 22 4.706 0.204 -4.291 1.00 0.00 H new ATOM 0 HA THR A 22 6.018 -2.299 -4.219 1.00 0.00 H new ATOM 0 HB THR A 22 5.324 -0.382 -1.996 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.631 0.704 -3.405 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.246 -1.342 -0.805 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.966 -2.547 -1.083 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.433 -2.558 -2.091 1.00 0.00 H new ATOM 315 N CYS A 23 3.144 -2.198 -2.540 1.00 0.00 N ATOM 316 CA CYS A 23 2.124 -3.038 -1.938 1.00 0.00 C ATOM 317 C CYS A 23 1.486 -4.017 -2.925 1.00 0.00 C ATOM 318 O CYS A 23 0.982 -5.052 -2.498 1.00 0.00 O ATOM 319 CB CYS A 23 1.003 -2.180 -1.361 1.00 0.00 C ATOM 320 SG CYS A 23 1.327 -0.700 -0.360 1.00 0.00 S ATOM 0 H CYS A 23 2.938 -1.200 -2.498 1.00 0.00 H new ATOM 0 HA CYS A 23 2.636 -3.608 -1.163 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.390 -1.859 -2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.386 -2.840 -0.751 1.00 0.00 H new ATOM 325 N THR A 24 1.476 -3.726 -4.224 1.00 0.00 N ATOM 326 CA THR A 24 0.868 -4.615 -5.198 1.00 0.00 C ATOM 327 C THR A 24 1.883 -5.586 -5.817 1.00 0.00 C ATOM 328 O THR A 24 1.500 -6.353 -6.709 1.00 0.00 O ATOM 329 CB THR A 24 0.091 -3.787 -6.238 1.00 0.00 C ATOM 330 OG1 THR A 24 0.958 -2.890 -6.894 1.00 0.00 O ATOM 331 CG2 THR A 24 -1.065 -2.982 -5.622 1.00 0.00 C ATOM 0 H THR A 24 1.884 -2.880 -4.622 1.00 0.00 H new ATOM 0 HA THR A 24 0.151 -5.260 -4.690 1.00 0.00 H new ATOM 0 HB THR A 24 -0.333 -4.504 -6.941 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.453 -2.370 -7.554 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.574 -2.419 -6.405 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.771 -3.664 -5.147 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.671 -2.291 -4.877 1.00 0.00 H new ATOM 339 N THR A 25 3.155 -5.577 -5.396 1.00 0.00 N ATOM 340 CA THR A 25 4.226 -6.335 -6.039 1.00 0.00 C ATOM 341 C THR A 25 5.061 -7.100 -4.995 1.00 0.00 C ATOM 342 O THR A 25 5.101 -6.694 -3.830 1.00 0.00 O ATOM 343 CB THR A 25 5.097 -5.372 -6.875 1.00 0.00 C ATOM 344 OG1 THR A 25 5.669 -4.366 -6.064 1.00 0.00 O ATOM 345 CG2 THR A 25 4.339 -4.672 -8.012 1.00 0.00 C ATOM 0 H THR A 25 3.468 -5.036 -4.590 1.00 0.00 H new ATOM 0 HA THR A 25 3.794 -7.082 -6.706 1.00 0.00 H new ATOM 0 HB THR A 25 5.863 -6.011 -7.315 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.208 -3.516 -6.223 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.020 -4.013 -8.552 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.939 -5.420 -8.697 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.520 -4.085 -7.596 1.00 0.00 H new ATOM 353 N PRO A 26 5.750 -8.193 -5.373 1.00 0.00 N ATOM 354 CA PRO A 26 6.552 -8.974 -4.441 1.00 0.00 C ATOM 355 C PRO A 26 7.687 -8.115 -3.877 1.00 0.00 C ATOM 356 O PRO A 26 8.448 -7.482 -4.619 1.00 0.00 O ATOM 357 CB PRO A 26 7.040 -10.197 -5.224 1.00 0.00 C ATOM 358 CG PRO A 26 7.008 -9.728 -6.676 1.00 0.00 C ATOM 359 CD PRO A 26 5.808 -8.783 -6.700 1.00 0.00 C ATOM 0 HA PRO A 26 5.986 -9.306 -3.571 1.00 0.00 H new ATOM 0 HB2 PRO A 26 8.044 -10.493 -4.920 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.392 -11.059 -5.066 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.930 -9.218 -6.957 1.00 0.00 H new ATOM 0 HG3 PRO A 26 6.881 -10.561 -7.367 1.00 0.00 H new ATOM 0 HD2 PRO A 26 5.928 -8.016 -7.465 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.889 -9.322 -6.930 1.00 0.00 H new ATOM 367 N GLY A 27 7.800 -8.075 -2.556 1.00 0.00 N ATOM 368 CA GLY A 27 8.678 -7.198 -1.812 1.00 0.00 C ATOM 369 C GLY A 27 8.681 -7.604 -0.352 1.00 0.00 C ATOM 370 O GLY A 27 8.024 -8.567 0.038 1.00 0.00 O ATOM 0 H GLY A 27 7.252 -8.686 -1.950 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.689 -7.250 -2.217 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.347 -6.164 -1.912 1.00 0.00 H new ATOM 374 N GLN A 28 9.387 -6.831 0.472 1.00 0.00 N ATOM 375 CA GLN A 28 9.323 -6.972 1.926 1.00 0.00 C ATOM 376 C GLN A 28 7.906 -6.762 2.482 1.00 0.00 C ATOM 377 O GLN A 28 7.636 -7.142 3.621 1.00 0.00 O ATOM 378 CB GLN A 28 10.328 -6.035 2.623 1.00 0.00 C ATOM 379 CG GLN A 28 10.301 -4.547 2.218 1.00 0.00 C ATOM 380 CD GLN A 28 11.014 -4.277 0.893 1.00 0.00 C ATOM 381 OE1 GLN A 28 12.166 -4.654 0.708 1.00 0.00 O ATOM 382 NE2 GLN A 28 10.342 -3.700 -0.090 1.00 0.00 N ATOM 0 H GLN A 28 10.016 -6.094 0.153 1.00 0.00 H new ATOM 0 HA GLN A 28 9.600 -8.003 2.147 1.00 0.00 H new ATOM 0 HB2 GLN A 28 10.157 -6.096 3.698 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.332 -6.418 2.437 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.265 -4.215 2.141 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.768 -3.953 3.004 1.00 0.00 H new ATOM 0 HE21 GLN A 28 9.384 -3.386 0.063 1.00 0.00 H new ATOM 0 HE22 GLN A 28 10.782 -3.569 -1.001 1.00 0.00 H new ATOM 391 N THR A 29 7.024 -6.134 1.704 1.00 0.00 N ATOM 392 CA THR A 29 5.708 -5.672 2.092 1.00 0.00 C ATOM 393 C THR A 29 4.904 -5.594 0.782 1.00 0.00 C ATOM 394 O THR A 29 4.873 -4.536 0.150 1.00 0.00 O ATOM 395 CB THR A 29 5.845 -4.300 2.793 1.00 0.00 C ATOM 396 OG1 THR A 29 6.486 -3.359 1.946 1.00 0.00 O ATOM 397 CG2 THR A 29 6.621 -4.304 4.107 1.00 0.00 C ATOM 0 H THR A 29 7.231 -5.926 0.727 1.00 0.00 H new ATOM 0 HA THR A 29 5.203 -6.329 2.800 1.00 0.00 H new ATOM 0 HB THR A 29 4.813 -4.032 3.017 1.00 0.00 H new ATOM 0 HG1 THR A 29 6.119 -3.431 1.040 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.656 -3.293 4.512 1.00 0.00 H new ATOM 0 HG22 THR A 29 6.126 -4.963 4.820 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.636 -4.659 3.929 1.00 0.00 H new ATOM 405 N CYS A 30 4.345 -6.709 0.312 1.00 0.00 N ATOM 406 CA CYS A 30 3.352 -6.711 -0.760 1.00 0.00 C ATOM 407 C CYS A 30 2.011 -6.312 -0.134 1.00 0.00 C ATOM 408 O CYS A 30 1.935 -5.284 0.522 1.00 0.00 O ATOM 409 CB CYS A 30 3.355 -8.061 -1.504 1.00 0.00 C ATOM 410 SG CYS A 30 2.372 -8.085 -3.030 1.00 0.00 S ATOM 0 H CYS A 30 4.569 -7.639 0.666 1.00 0.00 H new ATOM 0 HA CYS A 30 3.581 -5.985 -1.540 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.384 -8.325 -1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.978 -8.832 -0.832 1.00 0.00 H new ATOM 0 HG CYS A 30 1.682 -6.987 -3.119 1.00 0.00 H new ATOM 415 N TYR A 31 0.961 -7.107 -0.293 1.00 0.00 N ATOM 416 CA TYR A 31 -0.387 -6.946 0.244 1.00 0.00 C ATOM 417 C TYR A 31 -0.464 -6.295 1.628 1.00 0.00 C ATOM 418 O TYR A 31 -1.342 -5.471 1.882 1.00 0.00 O ATOM 419 CB TYR A 31 -0.980 -8.349 0.311 1.00 0.00 C ATOM 420 CG TYR A 31 -2.380 -8.439 0.863 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.555 -8.629 2.244 1.00 0.00 C ATOM 422 CD2 TYR A 31 -3.492 -8.391 0.006 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.836 -8.845 2.762 1.00 0.00 C ATOM 424 CE2 TYR A 31 -4.777 -8.625 0.515 1.00 0.00 C ATOM 425 CZ TYR A 31 -4.950 -8.873 1.895 1.00 0.00 C ATOM 426 OH TYR A 31 -6.186 -9.129 2.394 1.00 0.00 O ATOM 0 H TYR A 31 1.036 -7.958 -0.851 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.932 -6.264 -0.409 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.977 -8.774 -0.693 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.327 -8.971 0.923 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.701 -8.608 2.905 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.357 -8.174 -1.043 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.973 -8.990 3.823 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.632 -8.616 -0.145 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.537 -8.324 2.829 1.00 0.00 H new ATOM 436 N THR A 32 0.418 -6.648 2.557 1.00 0.00 N ATOM 437 CA THR A 32 0.383 -6.047 3.883 1.00 0.00 C ATOM 438 C THR A 32 0.741 -4.549 3.854 1.00 0.00 C ATOM 439 O THR A 32 0.184 -3.786 4.638 1.00 0.00 O ATOM 440 CB THR A 32 1.289 -6.827 4.832 1.00 0.00 C ATOM 441 OG1 THR A 32 1.120 -8.226 4.675 1.00 0.00 O ATOM 442 CG2 THR A 32 0.969 -6.463 6.276 1.00 0.00 C ATOM 0 H THR A 32 1.156 -7.338 2.419 1.00 0.00 H new ATOM 0 HA THR A 32 -0.640 -6.106 4.253 1.00 0.00 H new ATOM 0 HB THR A 32 2.319 -6.563 4.591 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.714 -8.699 5.294 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.620 -7.024 6.946 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.128 -5.395 6.426 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.071 -6.709 6.491 1.00 0.00 H new ATOM 450 N CYS A 33 1.588 -4.085 2.930 1.00 0.00 N ATOM 451 CA CYS A 33 1.862 -2.664 2.718 1.00 0.00 C ATOM 452 C CYS A 33 0.569 -1.902 2.450 1.00 0.00 C ATOM 453 O CYS A 33 0.449 -0.789 2.947 1.00 0.00 O ATOM 454 CB CYS A 33 2.939 -2.466 1.632 1.00 0.00 C ATOM 455 SG CYS A 33 3.084 -0.962 0.632 1.00 0.00 S ATOM 0 H CYS A 33 2.109 -4.696 2.301 1.00 0.00 H new ATOM 0 HA CYS A 33 2.280 -2.238 3.630 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.901 -2.601 2.126 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.823 -3.292 0.930 1.00 0.00 H new ATOM 460 N CYS A 34 -0.437 -2.499 1.793 1.00 0.00 N ATOM 461 CA CYS A 34 -1.759 -1.886 1.635 1.00 0.00 C ATOM 462 C CYS A 34 -2.302 -1.379 2.978 1.00 0.00 C ATOM 463 O CYS A 34 -2.911 -0.320 3.055 1.00 0.00 O ATOM 464 CB CYS A 34 -2.738 -2.901 1.073 1.00 0.00 C ATOM 465 SG CYS A 34 -2.327 -3.590 -0.551 1.00 0.00 S ATOM 0 H CYS A 34 -0.355 -3.418 1.358 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.651 -1.043 0.952 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.825 -3.724 1.783 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.720 -2.431 1.008 1.00 0.00 H new ATOM 470 N SER A 35 -2.057 -2.158 4.029 1.00 0.00 N ATOM 471 CA SER A 35 -2.540 -1.972 5.388 1.00 0.00 C ATOM 472 C SER A 35 -1.630 -1.031 6.182 1.00 0.00 C ATOM 473 O SER A 35 -2.093 -0.408 7.136 1.00 0.00 O ATOM 474 CB SER A 35 -2.588 -3.369 6.027 1.00 0.00 C ATOM 475 OG SER A 35 -3.473 -3.473 7.112 1.00 0.00 O ATOM 0 H SER A 35 -1.476 -2.992 3.944 1.00 0.00 H new ATOM 0 HA SER A 35 -3.526 -1.507 5.388 1.00 0.00 H new ATOM 0 HB2 SER A 35 -2.876 -4.095 5.266 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.586 -3.638 6.362 1.00 0.00 H new ATOM 0 HG SER A 35 -4.363 -3.167 6.839 1.00 0.00 H new ATOM 481 N SER A 36 -0.364 -0.878 5.777 1.00 0.00 N ATOM 482 CA SER A 36 0.676 -0.142 6.492 1.00 0.00 C ATOM 483 C SER A 36 1.093 1.161 5.780 1.00 0.00 C ATOM 484 O SER A 36 2.023 1.822 6.240 1.00 0.00 O ATOM 485 CB SER A 36 1.887 -1.068 6.709 1.00 0.00 C ATOM 486 OG SER A 36 1.528 -2.340 7.228 1.00 0.00 O ATOM 0 H SER A 36 -0.025 -1.283 4.904 1.00 0.00 H new ATOM 0 HA SER A 36 0.266 0.167 7.454 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.409 -1.203 5.761 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.587 -0.587 7.393 1.00 0.00 H new ATOM 0 HG SER A 36 1.104 -2.873 6.523 1.00 0.00 H new ATOM 492 N CYS A 37 0.461 1.534 4.663 1.00 0.00 N ATOM 493 CA CYS A 37 0.816 2.687 3.829 1.00 0.00 C ATOM 494 C CYS A 37 -0.390 3.536 3.416 1.00 0.00 C ATOM 495 O CYS A 37 -0.194 4.567 2.764 1.00 0.00 O ATOM 496 CB CYS A 37 1.528 2.194 2.558 1.00 0.00 C ATOM 497 SG CYS A 37 3.301 1.881 2.738 1.00 0.00 S ATOM 0 H CYS A 37 -0.343 1.021 4.301 1.00 0.00 H new ATOM 0 HA CYS A 37 1.465 3.320 4.434 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.046 1.275 2.224 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.384 2.934 1.771 1.00 0.00 H new ATOM 502 N PHE A 38 -1.613 3.102 3.725 1.00 0.00 N ATOM 503 CA PHE A 38 -2.832 3.772 3.307 1.00 0.00 C ATOM 504 C PHE A 38 -3.852 3.674 4.432 1.00 0.00 C ATOM 505 O PHE A 38 -3.866 2.689 5.180 1.00 0.00 O ATOM 506 CB PHE A 38 -3.387 3.122 2.027 1.00 0.00 C ATOM 507 CG PHE A 38 -2.494 3.275 0.809 1.00 0.00 C ATOM 508 CD1 PHE A 38 -1.449 2.362 0.566 1.00 0.00 C ATOM 509 CD2 PHE A 38 -2.660 4.382 -0.042 1.00 0.00 C ATOM 510 CE1 PHE A 38 -0.539 2.597 -0.480 1.00 0.00 C ATOM 511 CE2 PHE A 38 -1.755 4.612 -1.091 1.00 0.00 C ATOM 512 CZ PHE A 38 -0.682 3.733 -1.294 1.00 0.00 C ATOM 0 H PHE A 38 -1.780 2.263 4.281 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.620 4.819 3.091 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.548 2.060 2.214 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.361 3.558 1.805 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -1.347 1.482 1.183 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.488 5.059 0.112 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.270 1.904 -0.658 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.886 5.465 -1.740 1.00 0.00 H new ATOM 0 HZ PHE A 38 0.035 3.929 -2.077 1.00 0.00 H new ATOM 522 N ASP A 39 -4.752 4.657 4.509 1.00 0.00 N ATOM 523 CA ASP A 39 -5.946 4.545 5.338 1.00 0.00 C ATOM 524 C ASP A 39 -6.746 3.349 4.862 1.00 0.00 C ATOM 525 O ASP A 39 -6.656 2.948 3.704 1.00 0.00 O ATOM 526 CB ASP A 39 -6.891 5.746 5.216 1.00 0.00 C ATOM 527 CG ASP A 39 -6.315 7.067 5.725 1.00 0.00 C ATOM 528 OD1 ASP A 39 -6.297 7.253 6.968 1.00 0.00 O ATOM 529 OD2 ASP A 39 -5.951 7.942 4.915 1.00 0.00 O ATOM 0 H ASP A 39 -4.673 5.540 4.005 1.00 0.00 H new ATOM 0 HA ASP A 39 -5.598 4.469 6.368 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.170 5.866 4.169 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.806 5.528 5.767 1.00 0.00 H new ATOM 534 N VAL A 40 -7.657 2.894 5.708 1.00 0.00 N ATOM 535 CA VAL A 40 -8.605 1.820 5.479 1.00 0.00 C ATOM 536 C VAL A 40 -9.232 1.816 4.071 1.00 0.00 C ATOM 537 O VAL A 40 -9.401 0.755 3.470 1.00 0.00 O ATOM 538 CB VAL A 40 -9.631 1.891 6.629 1.00 0.00 C ATOM 539 CG1 VAL A 40 -10.286 3.273 6.828 1.00 0.00 C ATOM 540 CG2 VAL A 40 -10.744 0.872 6.440 1.00 0.00 C ATOM 0 H VAL A 40 -7.759 3.296 6.640 1.00 0.00 H new ATOM 0 HA VAL A 40 -8.092 0.858 5.492 1.00 0.00 H new ATOM 0 HB VAL A 40 -9.040 1.675 7.519 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -10.992 3.225 7.657 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -9.516 4.012 7.049 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -10.814 3.560 5.919 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -11.451 0.947 7.267 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -11.262 1.069 5.501 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.319 -0.131 6.417 1.00 0.00 H new ATOM 550 N VAL A 41 -9.597 2.979 3.521 1.00 0.00 N ATOM 551 CA VAL A 41 -10.200 3.060 2.195 1.00 0.00 C ATOM 552 C VAL A 41 -9.176 2.627 1.131 1.00 0.00 C ATOM 553 O VAL A 41 -9.486 1.819 0.253 1.00 0.00 O ATOM 554 CB VAL A 41 -10.740 4.486 1.942 1.00 0.00 C ATOM 555 CG1 VAL A 41 -11.722 4.463 0.764 1.00 0.00 C ATOM 556 CG2 VAL A 41 -11.454 5.116 3.154 1.00 0.00 C ATOM 0 H VAL A 41 -9.482 3.882 3.982 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.049 2.379 2.132 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.864 5.100 1.731 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -12.102 5.469 0.587 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.210 4.106 -0.130 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.553 3.797 0.996 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -11.802 6.115 2.892 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.306 4.497 3.436 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.760 5.182 3.992 1.00 0.00 H new ATOM 566 N GLY A 42 -7.943 3.128 1.227 1.00 0.00 N ATOM 567 CA GLY A 42 -6.868 2.777 0.320 1.00 0.00 C ATOM 568 C GLY A 42 -6.326 1.387 0.605 1.00 0.00 C ATOM 569 O GLY A 42 -5.903 0.728 -0.342 1.00 0.00 O ATOM 0 H GLY A 42 -7.668 3.796 1.947 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.229 2.824 -0.708 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.063 3.507 0.409 1.00 0.00 H new ATOM 573 N GLU A 43 -6.385 0.909 1.852 1.00 0.00 N ATOM 574 CA GLU A 43 -6.064 -0.464 2.198 1.00 0.00 C ATOM 575 C GLU A 43 -6.948 -1.373 1.373 1.00 0.00 C ATOM 576 O GLU A 43 -6.417 -2.182 0.626 1.00 0.00 O ATOM 577 CB GLU A 43 -6.242 -0.772 3.694 1.00 0.00 C ATOM 578 CG GLU A 43 -6.006 -2.270 3.987 1.00 0.00 C ATOM 579 CD GLU A 43 -6.566 -2.690 5.340 1.00 0.00 C ATOM 580 OE1 GLU A 43 -7.786 -2.967 5.406 1.00 0.00 O ATOM 581 OE2 GLU A 43 -5.770 -2.791 6.299 1.00 0.00 O ATOM 0 H GLU A 43 -6.661 1.477 2.653 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.009 -0.630 1.981 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.545 -0.170 4.277 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.247 -0.491 4.009 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.469 -2.869 3.203 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.937 -2.479 3.958 1.00 0.00 H new ATOM 588 N GLN A 44 -8.271 -1.268 1.495 1.00 0.00 N ATOM 589 CA GLN A 44 -9.180 -2.238 0.919 1.00 0.00 C ATOM 590 C GLN A 44 -9.089 -2.183 -0.606 1.00 0.00 C ATOM 591 O GLN A 44 -9.282 -3.191 -1.293 1.00 0.00 O ATOM 592 CB GLN A 44 -10.597 -1.905 1.403 1.00 0.00 C ATOM 593 CG GLN A 44 -11.585 -3.057 1.165 1.00 0.00 C ATOM 594 CD GLN A 44 -13.038 -2.586 1.122 1.00 0.00 C ATOM 595 OE1 GLN A 44 -13.354 -1.467 0.722 1.00 0.00 O ATOM 596 NE2 GLN A 44 -13.967 -3.448 1.470 1.00 0.00 N ATOM 0 H GLN A 44 -8.734 -0.509 1.995 1.00 0.00 H new ATOM 0 HA GLN A 44 -8.920 -3.250 1.231 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -10.568 -1.669 2.467 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.953 -1.013 0.888 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -11.340 -3.553 0.226 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -11.470 -3.798 1.956 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -13.703 -4.376 1.802 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -14.952 -3.189 1.408 1.00 0.00 H new ATOM 605 N ALA A 45 -8.808 -0.999 -1.157 1.00 0.00 N ATOM 606 CA ALA A 45 -8.608 -0.836 -2.581 1.00 0.00 C ATOM 607 C ALA A 45 -7.283 -1.461 -3.034 1.00 0.00 C ATOM 608 O ALA A 45 -7.202 -2.062 -4.103 1.00 0.00 O ATOM 609 CB ALA A 45 -8.650 0.655 -2.925 1.00 0.00 C ATOM 0 H ALA A 45 -8.715 -0.135 -0.622 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.407 -1.355 -3.111 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.500 0.786 -3.997 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -9.619 1.067 -2.641 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -7.861 1.176 -2.382 1.00 0.00 H new ATOM 615 N CYS A 46 -6.226 -1.327 -2.243 1.00 0.00 N ATOM 616 CA CYS A 46 -4.938 -1.920 -2.538 1.00 0.00 C ATOM 617 C CYS A 46 -5.021 -3.431 -2.348 1.00 0.00 C ATOM 618 O CYS A 46 -4.675 -4.162 -3.260 1.00 0.00 O ATOM 619 CB CYS A 46 -3.888 -1.248 -1.658 1.00 0.00 C ATOM 620 SG CYS A 46 -2.228 -1.939 -1.734 1.00 0.00 S ATOM 0 H CYS A 46 -6.244 -0.798 -1.371 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.645 -1.758 -3.575 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.834 -0.195 -1.933 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.230 -1.290 -0.624 1.00 0.00 H new ATOM 625 N GLN A 47 -5.531 -3.931 -1.224 1.00 0.00 N ATOM 626 CA GLN A 47 -5.731 -5.352 -0.954 1.00 0.00 C ATOM 627 C GLN A 47 -6.652 -6.049 -1.974 1.00 0.00 C ATOM 628 O GLN A 47 -6.671 -7.279 -1.994 1.00 0.00 O ATOM 629 CB GLN A 47 -6.206 -5.565 0.504 1.00 0.00 C ATOM 630 CG GLN A 47 -5.097 -5.190 1.507 1.00 0.00 C ATOM 631 CD GLN A 47 -5.230 -5.733 2.933 1.00 0.00 C ATOM 632 OE1 GLN A 47 -6.312 -6.068 3.406 1.00 0.00 O ATOM 633 NE2 GLN A 47 -4.128 -5.825 3.673 1.00 0.00 N ATOM 0 H GLN A 47 -5.826 -3.336 -0.450 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.762 -5.836 -1.074 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.092 -4.960 0.693 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.494 -6.606 0.648 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.145 -5.534 1.102 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -5.046 -4.103 1.563 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -3.227 -5.548 3.283 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -4.184 -6.173 4.630 1.00 0.00 H new ATOM 642 N MET A 48 -7.390 -5.337 -2.837 1.00 0.00 N ATOM 643 CA MET A 48 -8.033 -5.943 -4.010 1.00 0.00 C ATOM 644 C MET A 48 -7.119 -5.907 -5.249 1.00 0.00 C ATOM 645 O MET A 48 -7.116 -6.863 -6.022 1.00 0.00 O ATOM 646 CB MET A 48 -9.443 -5.366 -4.264 1.00 0.00 C ATOM 647 CG MET A 48 -9.496 -3.935 -4.799 1.00 0.00 C ATOM 648 SD MET A 48 -11.136 -3.280 -5.223 1.00 0.00 S ATOM 649 CE MET A 48 -11.558 -4.270 -6.678 1.00 0.00 C ATOM 0 H MET A 48 -7.557 -4.335 -2.743 1.00 0.00 H new ATOM 0 HA MET A 48 -8.187 -6.999 -3.788 1.00 0.00 H new ATOM 0 HB2 MET A 48 -9.958 -6.016 -4.971 1.00 0.00 H new ATOM 0 HB3 MET A 48 -10.003 -5.404 -3.330 1.00 0.00 H new ATOM 0 HG2 MET A 48 -9.050 -3.277 -4.054 1.00 0.00 H new ATOM 0 HG3 MET A 48 -8.868 -3.881 -5.688 1.00 0.00 H new ATOM 0 HE1 MET A 48 -12.490 -3.904 -7.109 1.00 0.00 H new ATOM 0 HE2 MET A 48 -10.761 -4.189 -7.417 1.00 0.00 H new ATOM 0 HE3 MET A 48 -11.678 -5.313 -6.386 1.00 0.00 H new ATOM 659 N SER A 49 -6.311 -4.858 -5.439 1.00 0.00 N ATOM 660 CA SER A 49 -5.423 -4.698 -6.593 1.00 0.00 C ATOM 661 C SER A 49 -4.023 -5.304 -6.417 1.00 0.00 C ATOM 662 O SER A 49 -3.264 -5.364 -7.388 1.00 0.00 O ATOM 663 CB SER A 49 -5.332 -3.214 -6.952 1.00 0.00 C ATOM 664 OG SER A 49 -6.616 -2.710 -7.285 1.00 0.00 O ATOM 0 H SER A 49 -6.256 -4.081 -4.780 1.00 0.00 H new ATOM 0 HA SER A 49 -5.869 -5.268 -7.408 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.920 -2.654 -6.112 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.651 -3.077 -7.792 1.00 0.00 H new ATOM 0 HG SER A 49 -6.546 -1.759 -7.511 1.00 0.00 H new ATOM 670 N ALA A 50 -3.666 -5.721 -5.204 1.00 0.00 N ATOM 671 CA ALA A 50 -2.421 -6.373 -4.857 1.00 0.00 C ATOM 672 C ALA A 50 -2.567 -7.858 -5.150 1.00 0.00 C ATOM 673 O ALA A 50 -3.615 -8.443 -4.843 1.00 0.00 O ATOM 674 CB ALA A 50 -2.103 -6.127 -3.371 1.00 0.00 C ATOM 0 H ALA A 50 -4.278 -5.603 -4.397 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.596 -5.970 -5.444 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.165 -6.619 -3.113 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.012 -5.056 -3.191 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.906 -6.532 -2.755 1.00 0.00 H new ATOM 680 N GLN A 51 -1.525 -8.472 -5.712 1.00 0.00 N ATOM 681 CA GLN A 51 -1.524 -9.889 -6.036 1.00 0.00 C ATOM 682 C GLN A 51 -0.151 -10.471 -5.708 1.00 0.00 C ATOM 683 O GLN A 51 0.726 -10.550 -6.570 1.00 0.00 O ATOM 684 CB GLN A 51 -1.901 -10.102 -7.506 1.00 0.00 C ATOM 685 CG GLN A 51 -3.350 -9.727 -7.850 1.00 0.00 C ATOM 686 CD GLN A 51 -3.666 -9.962 -9.327 1.00 0.00 C ATOM 687 OE1 GLN A 51 -2.848 -9.727 -10.209 1.00 0.00 O ATOM 688 NE2 GLN A 51 -4.844 -10.455 -9.658 1.00 0.00 N ATOM 0 H GLN A 51 -0.657 -7.994 -5.954 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.272 -10.410 -5.438 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.228 -9.513 -8.130 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -1.739 -11.149 -7.762 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -4.032 -10.314 -7.235 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -3.521 -8.679 -7.605 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -5.535 -10.655 -8.935 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -5.064 -10.636 -10.637 1.00 0.00 H new