USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 345 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 34 SER OG : rot 180:sc= 0.609 USER MOD Set 1.2: A 39 LYS NZ :NH3+ -158:sc= 0.441 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -120:sc= 0.0607 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.103 X(o=-0.1,f=-0.11) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.0355 K(o=0.036,f=-2) USER MOD Single : A 13 ASN :FLIP amide:sc= -1.4 F(o=-4!,f=-1.4) USER MOD Single : A 14 LYS NZ :NH3+ -161:sc= 0.965 (180deg=0.7) USER MOD Single : A 18 GLN : amide:sc= -0.107 K(o=-0.11,f=-0.8) USER MOD Single : A 19 ASN : amide:sc= -1.65 K(o=-1.7,f=-6.5!) USER MOD Single : A 21 LYS NZ :NH3+ -120:sc= 0.526 (180deg=-0.206) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot 160:sc= -0.0866 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.081 9.416 -12.430 1.00 72.30 N ATOM 2 CA GLY A 1 7.886 8.495 -11.589 1.00 32.44 C ATOM 3 C GLY A 1 9.185 9.128 -11.102 1.00 33.44 C ATOM 4 O GLY A 1 9.458 10.297 -11.403 1.00 50.34 O ATOM 0 H1 GLY A 1 6.153 9.569 -11.987 1.00 72.30 H new ATOM 0 H2 GLY A 1 7.576 10.326 -12.519 1.00 72.30 H new ATOM 0 H3 GLY A 1 6.950 8.999 -13.374 1.00 72.30 H new ATOM 0 HA2 GLY A 1 7.294 8.183 -10.729 1.00 32.44 H new ATOM 0 HA3 GLY A 1 8.116 7.596 -12.160 1.00 32.44 H new ATOM 8 N HIS A 2 9.940 8.354 -10.290 1.00 30.21 N ATOM 9 CA HIS A 2 11.273 8.722 -9.748 1.00 71.23 C ATOM 10 C HIS A 2 11.200 9.882 -8.707 1.00 44.21 C ATOM 11 O HIS A 2 12.234 10.316 -8.185 1.00 13.43 O ATOM 12 CB HIS A 2 12.284 9.017 -10.902 1.00 24.14 C ATOM 13 CG HIS A 2 13.736 9.104 -10.476 1.00 44.14 C ATOM 14 ND1 HIS A 2 14.418 10.297 -10.361 1.00 4.53 N ATOM 15 CD2 HIS A 2 14.628 8.136 -10.140 1.00 34.13 C ATOM 16 CE1 HIS A 2 15.652 10.062 -9.974 1.00 30.31 C ATOM 17 NE2 HIS A 2 15.807 8.760 -9.832 1.00 41.43 N ATOM 0 H HIS A 2 9.633 7.431 -9.984 1.00 30.21 H new ATOM 0 HA HIS A 2 11.648 7.859 -9.198 1.00 71.23 H new ATOM 0 HB2 HIS A 2 12.189 8.236 -11.656 1.00 24.14 H new ATOM 0 HB3 HIS A 2 12.004 9.957 -11.379 1.00 24.14 H new ATOM 0 HD2 HIS A 2 14.442 7.072 -10.120 1.00 34.13 H new ATOM 0 HE1 HIS A 2 16.412 10.810 -9.801 1.00 30.31 H new ATOM 0 HE2 HIS A 2 16.666 8.294 -9.540 1.00 41.43 H new ATOM 26 N MET A 3 9.981 10.330 -8.352 1.00 41.30 N ATOM 27 CA MET A 3 9.784 11.430 -7.380 1.00 1.14 C ATOM 28 C MET A 3 8.525 11.167 -6.504 1.00 21.22 C ATOM 29 O MET A 3 7.462 11.758 -6.719 1.00 12.51 O ATOM 30 CB MET A 3 9.739 12.818 -8.107 1.00 4.34 C ATOM 31 CG MET A 3 8.663 12.967 -9.203 1.00 24.23 C ATOM 32 SD MET A 3 8.642 14.626 -9.936 1.00 45.13 S ATOM 33 CE MET A 3 7.207 14.527 -11.010 1.00 50.14 C ATOM 0 H MET A 3 9.112 9.947 -8.724 1.00 41.30 H new ATOM 0 HA MET A 3 10.639 11.462 -6.704 1.00 1.14 H new ATOM 0 HB2 MET A 3 9.578 13.594 -7.359 1.00 4.34 H new ATOM 0 HB3 MET A 3 10.715 13.004 -8.555 1.00 4.34 H new ATOM 0 HG2 MET A 3 8.842 12.230 -9.986 1.00 24.23 H new ATOM 0 HG3 MET A 3 7.683 12.749 -8.778 1.00 24.23 H new ATOM 0 HE1 MET A 3 7.072 15.478 -11.526 1.00 50.14 H new ATOM 0 HE2 MET A 3 7.355 13.734 -11.743 1.00 50.14 H new ATOM 0 HE3 MET A 3 6.321 14.309 -10.414 1.00 50.14 H new ATOM 43 N PRO A 4 8.607 10.224 -5.512 1.00 14.21 N ATOM 44 CA PRO A 4 7.509 9.971 -4.567 1.00 42.24 C ATOM 45 C PRO A 4 7.641 10.870 -3.310 1.00 43.41 C ATOM 46 O PRO A 4 8.050 10.421 -2.231 1.00 31.35 O ATOM 47 CB PRO A 4 7.674 8.458 -4.287 1.00 53.42 C ATOM 48 CG PRO A 4 9.166 8.202 -4.374 1.00 5.04 C ATOM 49 CD PRO A 4 9.761 9.315 -5.242 1.00 25.44 C ATOM 0 HA PRO A 4 6.512 10.211 -4.937 1.00 42.24 H new ATOM 0 HB2 PRO A 4 7.285 8.194 -3.303 1.00 53.42 H new ATOM 0 HB3 PRO A 4 7.128 7.860 -5.017 1.00 53.42 H new ATOM 0 HG2 PRO A 4 9.616 8.205 -3.381 1.00 5.04 H new ATOM 0 HG3 PRO A 4 9.365 7.224 -4.812 1.00 5.04 H new ATOM 0 HD2 PRO A 4 10.566 9.836 -4.725 1.00 25.44 H new ATOM 0 HD3 PRO A 4 10.180 8.918 -6.166 1.00 25.44 H new ATOM 57 N LYS A 5 7.307 12.168 -3.496 1.00 71.24 N ATOM 58 CA LYS A 5 7.463 13.208 -2.457 1.00 5.20 C ATOM 59 C LYS A 5 6.586 12.920 -1.228 1.00 3.15 C ATOM 60 O LYS A 5 7.082 12.836 -0.101 1.00 40.23 O ATOM 61 CB LYS A 5 7.107 14.606 -3.019 1.00 50.21 C ATOM 62 CG LYS A 5 7.963 15.064 -4.217 1.00 62.41 C ATOM 63 CD LYS A 5 7.564 16.479 -4.698 1.00 42.23 C ATOM 64 CE LYS A 5 8.430 16.992 -5.855 1.00 13.13 C ATOM 65 NZ LYS A 5 8.063 18.384 -6.223 1.00 42.11 N ATOM 0 H LYS A 5 6.922 12.522 -4.372 1.00 71.24 H new ATOM 0 HA LYS A 5 8.509 13.194 -2.150 1.00 5.20 H new ATOM 0 HB2 LYS A 5 6.059 14.604 -3.320 1.00 50.21 H new ATOM 0 HB3 LYS A 5 7.207 15.339 -2.219 1.00 50.21 H new ATOM 0 HG2 LYS A 5 9.016 15.059 -3.935 1.00 62.41 H new ATOM 0 HG3 LYS A 5 7.849 14.355 -5.037 1.00 62.41 H new ATOM 0 HD2 LYS A 5 6.520 16.468 -5.012 1.00 42.23 H new ATOM 0 HD3 LYS A 5 7.638 17.174 -3.862 1.00 42.23 H new ATOM 0 HE2 LYS A 5 9.482 16.953 -5.571 1.00 13.13 H new ATOM 0 HE3 LYS A 5 8.309 16.340 -6.720 1.00 13.13 H new ATOM 0 HZ1 LYS A 5 8.664 18.706 -7.008 1.00 42.11 H new ATOM 0 HZ2 LYS A 5 7.066 18.414 -6.516 1.00 42.11 H new ATOM 0 HZ3 LYS A 5 8.202 19.008 -5.403 1.00 42.11 H new ATOM 79 N ILE A 6 5.278 12.787 -1.466 1.00 64.34 N ATOM 80 CA ILE A 6 4.282 12.577 -0.396 1.00 2.54 C ATOM 81 C ILE A 6 3.936 11.081 -0.237 1.00 73.32 C ATOM 82 O ILE A 6 3.124 10.724 0.617 1.00 74.34 O ATOM 83 CB ILE A 6 2.984 13.432 -0.665 1.00 75.43 C ATOM 84 CG1 ILE A 6 2.230 12.952 -1.949 1.00 43.02 C ATOM 85 CG2 ILE A 6 3.340 14.942 -0.750 1.00 33.32 C ATOM 86 CD1 ILE A 6 0.953 13.716 -2.266 1.00 33.11 C ATOM 0 H ILE A 6 4.874 12.821 -2.402 1.00 64.34 H new ATOM 0 HA ILE A 6 4.723 12.914 0.542 1.00 2.54 H new ATOM 0 HB ILE A 6 2.305 13.285 0.175 1.00 75.43 H new ATOM 0 HG12 ILE A 6 2.905 13.033 -2.801 1.00 43.02 H new ATOM 0 HG13 ILE A 6 1.985 11.896 -1.835 1.00 43.02 H new ATOM 0 HG21 ILE A 6 2.434 15.519 -0.936 1.00 33.32 H new ATOM 0 HG22 ILE A 6 3.789 15.263 0.190 1.00 33.32 H new ATOM 0 HG23 ILE A 6 4.047 15.104 -1.564 1.00 33.32 H new ATOM 0 HD11 ILE A 6 0.502 13.311 -3.172 1.00 33.11 H new ATOM 0 HD12 ILE A 6 0.253 13.615 -1.436 1.00 33.11 H new ATOM 0 HD13 ILE A 6 1.187 14.770 -2.417 1.00 33.11 H new ATOM 98 N ASN A 7 4.567 10.215 -1.053 1.00 21.10 N ATOM 99 CA ASN A 7 4.362 8.758 -1.001 1.00 25.24 C ATOM 100 C ASN A 7 5.590 8.085 -0.364 1.00 54.23 C ATOM 101 O ASN A 7 6.679 8.095 -0.946 1.00 33.24 O ATOM 102 CB ASN A 7 4.118 8.181 -2.422 1.00 64.00 C ATOM 103 CG ASN A 7 3.897 6.666 -2.417 1.00 13.44 C ATOM 104 OD1 ASN A 7 3.279 6.119 -1.493 1.00 74.44 O ATOM 105 ND2 ASN A 7 4.456 5.972 -3.394 1.00 13.54 N ATOM 0 H ASN A 7 5.234 10.508 -1.767 1.00 21.10 H new ATOM 0 HA ASN A 7 3.480 8.554 -0.395 1.00 25.24 H new ATOM 0 HB2 ASN A 7 3.249 8.669 -2.863 1.00 64.00 H new ATOM 0 HB3 ASN A 7 4.972 8.417 -3.057 1.00 64.00 H new ATOM 0 HD21 ASN A 7 4.385 4.954 -3.402 1.00 13.54 H new ATOM 0 HD22 ASN A 7 4.958 6.454 -4.140 1.00 13.54 H new ATOM 112 N GLU A 8 5.395 7.511 0.829 1.00 42.41 N ATOM 113 CA GLU A 8 6.407 6.690 1.533 1.00 21.14 C ATOM 114 C GLU A 8 6.140 5.187 1.277 1.00 42.41 C ATOM 115 O GLU A 8 7.063 4.368 1.384 1.00 25.24 O ATOM 116 CB GLU A 8 6.346 7.000 3.063 1.00 41.00 C ATOM 117 CG GLU A 8 7.352 6.228 3.951 1.00 24.54 C ATOM 118 CD GLU A 8 8.824 6.583 3.672 1.00 31.40 C ATOM 119 OE1 GLU A 8 9.304 7.603 4.212 1.00 41.42 O ATOM 120 OE2 GLU A 8 9.507 5.855 2.922 1.00 11.14 O ATOM 0 H GLU A 8 4.520 7.600 1.346 1.00 42.41 H new ATOM 0 HA GLU A 8 7.401 6.932 1.157 1.00 21.14 H new ATOM 0 HB2 GLU A 8 6.512 8.068 3.204 1.00 41.00 H new ATOM 0 HB3 GLU A 8 5.338 6.784 3.418 1.00 41.00 H new ATOM 0 HG2 GLU A 8 7.130 6.433 4.998 1.00 24.54 H new ATOM 0 HG3 GLU A 8 7.211 5.158 3.799 1.00 24.54 H new ATOM 127 N ASP A 9 4.872 4.857 0.894 1.00 23.31 N ATOM 128 CA ASP A 9 4.339 3.473 0.832 1.00 0.42 C ATOM 129 C ASP A 9 4.310 2.832 2.228 1.00 63.20 C ATOM 130 O ASP A 9 4.397 3.538 3.247 1.00 20.43 O ATOM 131 CB ASP A 9 5.128 2.602 -0.183 1.00 54.31 C ATOM 132 CG ASP A 9 5.002 3.076 -1.637 1.00 50.03 C ATOM 133 OD1 ASP A 9 3.866 3.194 -2.146 1.00 23.14 O ATOM 134 OD2 ASP A 9 6.032 3.325 -2.288 1.00 65.24 O ATOM 0 H ASP A 9 4.186 5.559 0.617 1.00 23.31 H new ATOM 0 HA ASP A 9 3.311 3.528 0.473 1.00 0.42 H new ATOM 0 HB2 ASP A 9 6.181 2.598 0.098 1.00 54.31 H new ATOM 0 HB3 ASP A 9 4.776 1.573 -0.115 1.00 54.31 H new ATOM 139 N TRP A 10 4.159 1.498 2.289 1.00 34.34 N ATOM 140 CA TRP A 10 4.294 0.748 3.542 1.00 43.31 C ATOM 141 C TRP A 10 4.907 -0.631 3.298 1.00 2.32 C ATOM 142 O TRP A 10 4.828 -1.201 2.196 1.00 72.35 O ATOM 143 CB TRP A 10 2.947 0.646 4.303 1.00 24.23 C ATOM 144 CG TRP A 10 1.772 0.102 3.511 1.00 42.35 C ATOM 145 CD1 TRP A 10 0.890 0.823 2.759 1.00 72.41 C ATOM 146 CD2 TRP A 10 1.345 -1.265 3.408 1.00 5.24 C ATOM 147 NE1 TRP A 10 -0.066 0.001 2.229 1.00 51.44 N ATOM 148 CE2 TRP A 10 0.195 -1.283 2.605 1.00 32.24 C ATOM 149 CE3 TRP A 10 1.818 -2.470 3.924 1.00 2.34 C ATOM 150 CZ2 TRP A 10 -0.487 -2.457 2.307 1.00 44.50 C ATOM 151 CZ3 TRP A 10 1.146 -3.631 3.623 1.00 42.22 C ATOM 152 CH2 TRP A 10 0.002 -3.617 2.825 1.00 3.52 C ATOM 0 H TRP A 10 3.942 0.918 1.479 1.00 34.34 H new ATOM 0 HA TRP A 10 4.978 1.306 4.181 1.00 43.31 H new ATOM 0 HB2 TRP A 10 3.094 0.012 5.177 1.00 24.23 H new ATOM 0 HB3 TRP A 10 2.684 1.638 4.669 1.00 24.23 H new ATOM 0 HD1 TRP A 10 0.940 1.891 2.605 1.00 72.41 H new ATOM 0 HE1 TRP A 10 -0.848 0.300 1.646 1.00 51.44 H new ATOM 0 HE3 TRP A 10 2.698 -2.491 4.550 1.00 2.34 H new ATOM 0 HZ2 TRP A 10 -1.372 -2.449 1.688 1.00 44.50 H new ATOM 0 HZ3 TRP A 10 1.510 -4.571 4.011 1.00 42.22 H new ATOM 0 HH2 TRP A 10 -0.507 -4.546 2.614 1.00 3.52 H new ATOM 163 N LEU A 11 5.524 -1.136 4.368 1.00 5.41 N ATOM 164 CA LEU A 11 6.165 -2.443 4.424 1.00 14.41 C ATOM 165 C LEU A 11 5.283 -3.314 5.347 1.00 22.51 C ATOM 166 O LEU A 11 5.047 -2.933 6.506 1.00 12.31 O ATOM 167 CB LEU A 11 7.631 -2.267 4.985 1.00 11.20 C ATOM 168 CG LEU A 11 8.712 -3.342 4.604 1.00 14.42 C ATOM 169 CD1 LEU A 11 8.358 -4.746 5.116 1.00 2.33 C ATOM 170 CD2 LEU A 11 8.979 -3.344 3.085 1.00 31.20 C ATOM 0 H LEU A 11 5.591 -0.625 5.248 1.00 5.41 H new ATOM 0 HA LEU A 11 6.253 -2.919 3.447 1.00 14.41 H new ATOM 0 HB2 LEU A 11 7.998 -1.295 4.654 1.00 11.20 H new ATOM 0 HB3 LEU A 11 7.568 -2.231 6.073 1.00 11.20 H new ATOM 0 HG LEU A 11 9.634 -3.056 5.110 1.00 14.42 H new ATOM 0 HD11 LEU A 11 9.139 -5.448 4.824 1.00 2.33 H new ATOM 0 HD12 LEU A 11 8.275 -4.727 6.203 1.00 2.33 H new ATOM 0 HD13 LEU A 11 7.408 -5.061 4.685 1.00 2.33 H new ATOM 0 HD21 LEU A 11 9.731 -4.097 2.849 1.00 31.20 H new ATOM 0 HD22 LEU A 11 8.056 -3.574 2.554 1.00 31.20 H new ATOM 0 HD23 LEU A 11 9.340 -2.362 2.778 1.00 31.20 H new ATOM 182 N CYS A 12 4.782 -4.451 4.820 1.00 70.44 N ATOM 183 CA CYS A 12 3.954 -5.400 5.586 1.00 62.13 C ATOM 184 C CYS A 12 4.726 -5.956 6.792 1.00 75.13 C ATOM 185 O CYS A 12 5.951 -6.074 6.761 1.00 50.54 O ATOM 186 CB CYS A 12 3.459 -6.578 4.708 1.00 45.34 C ATOM 187 SG CYS A 12 2.498 -7.802 5.640 1.00 22.22 S ATOM 0 H CYS A 12 4.941 -4.735 3.853 1.00 70.44 H new ATOM 0 HA CYS A 12 3.085 -4.843 5.937 1.00 62.13 H new ATOM 0 HB2 CYS A 12 2.847 -6.186 3.895 1.00 45.34 H new ATOM 0 HB3 CYS A 12 4.318 -7.070 4.252 1.00 45.34 H new ATOM 192 N ASN A 13 3.997 -6.271 7.850 1.00 13.14 N ATOM 193 CA ASN A 13 4.548 -6.898 9.072 1.00 22.33 C ATOM 194 C ASN A 13 4.267 -8.408 9.060 1.00 60.45 C ATOM 195 O ASN A 13 4.967 -9.182 9.717 1.00 24.41 O ATOM 196 CB ASN A 13 3.951 -6.215 10.333 1.00 45.03 C ATOM 197 CG ASN A 13 2.438 -6.020 10.246 1.00 2.02 C ATOM 198 OD1 ASN A 13 2.022 -4.870 9.731 1.00 51.23 O flip ATOM 199 ND2 ASN A 13 1.657 -6.895 10.608 1.00 4.43 N flip ATOM 0 H ASN A 13 2.992 -6.102 7.899 1.00 13.14 H new ATOM 0 HA ASN A 13 5.629 -6.760 9.097 1.00 22.33 H new ATOM 0 HB2 ASN A 13 4.184 -6.818 11.211 1.00 45.03 H new ATOM 0 HB3 ASN A 13 4.429 -5.246 10.475 1.00 45.03 H new ATOM 0 HD21 ASN A 13 2.014 -7.767 10.999 1.00 4.43 H new ATOM 0 HD22 ASN A 13 0.651 -6.750 10.517 1.00 4.43 H new ATOM 206 N LYS A 14 3.238 -8.809 8.299 1.00 71.41 N ATOM 207 CA LYS A 14 2.834 -10.216 8.149 1.00 23.32 C ATOM 208 C LYS A 14 3.730 -10.929 7.117 1.00 23.25 C ATOM 209 O LYS A 14 4.578 -11.738 7.507 1.00 31.33 O ATOM 210 CB LYS A 14 1.327 -10.327 7.790 1.00 12.14 C ATOM 211 CG LYS A 14 0.392 -9.737 8.867 1.00 53.14 C ATOM 212 CD LYS A 14 -1.106 -9.998 8.570 1.00 75.51 C ATOM 213 CE LYS A 14 -2.034 -9.428 9.661 1.00 0.22 C ATOM 214 NZ LYS A 14 -3.467 -9.641 9.339 1.00 25.52 N ATOM 0 H LYS A 14 2.658 -8.161 7.766 1.00 71.41 H new ATOM 0 HA LYS A 14 2.971 -10.721 9.105 1.00 23.32 H new ATOM 0 HB2 LYS A 14 1.148 -9.814 6.845 1.00 12.14 H new ATOM 0 HB3 LYS A 14 1.075 -11.376 7.636 1.00 12.14 H new ATOM 0 HG2 LYS A 14 0.646 -10.166 9.836 1.00 53.14 H new ATOM 0 HG3 LYS A 14 0.561 -8.663 8.940 1.00 53.14 H new ATOM 0 HD2 LYS A 14 -1.365 -9.553 7.609 1.00 75.51 H new ATOM 0 HD3 LYS A 14 -1.273 -11.071 8.480 1.00 75.51 H new ATOM 0 HE2 LYS A 14 -1.803 -9.900 10.616 1.00 0.22 H new ATOM 0 HE3 LYS A 14 -1.843 -8.361 9.778 1.00 0.22 H new ATOM 0 HZ1 LYS A 14 -4.050 -8.987 9.900 1.00 25.52 H new ATOM 0 HZ2 LYS A 14 -3.625 -9.464 8.326 1.00 25.52 H new ATOM 0 HZ3 LYS A 14 -3.732 -10.621 9.565 1.00 25.52 H new ATOM 228 N CYS A 15 3.563 -10.642 5.803 1.00 60.43 N ATOM 229 CA CYS A 15 4.403 -11.264 4.756 1.00 52.12 C ATOM 230 C CYS A 15 5.745 -10.528 4.602 1.00 53.14 C ATOM 231 O CYS A 15 6.718 -11.109 4.110 1.00 65.02 O ATOM 232 CB CYS A 15 3.635 -11.315 3.424 1.00 22.10 C ATOM 233 SG CYS A 15 2.882 -9.737 2.932 1.00 4.31 S ATOM 0 H CYS A 15 2.862 -9.991 5.448 1.00 60.43 H new ATOM 0 HA CYS A 15 4.633 -12.285 5.061 1.00 52.12 H new ATOM 0 HB2 CYS A 15 4.317 -11.639 2.638 1.00 22.10 H new ATOM 0 HB3 CYS A 15 2.852 -12.070 3.499 1.00 22.10 H new ATOM 238 N GLY A 16 5.805 -9.268 5.058 1.00 11.25 N ATOM 239 CA GLY A 16 7.040 -8.480 5.004 1.00 1.31 C ATOM 240 C GLY A 16 7.388 -8.015 3.600 1.00 75.41 C ATOM 241 O GLY A 16 8.558 -7.940 3.233 1.00 1.14 O ATOM 0 H GLY A 16 5.012 -8.775 5.468 1.00 11.25 H new ATOM 0 HA2 GLY A 16 6.938 -7.611 5.654 1.00 1.31 H new ATOM 0 HA3 GLY A 16 7.863 -9.077 5.397 1.00 1.31 H new ATOM 245 N VAL A 17 6.358 -7.707 2.811 1.00 24.24 N ATOM 246 CA VAL A 17 6.500 -7.237 1.415 1.00 3.21 C ATOM 247 C VAL A 17 6.388 -5.706 1.341 1.00 52.04 C ATOM 248 O VAL A 17 5.879 -5.064 2.254 1.00 13.41 O ATOM 249 CB VAL A 17 5.409 -7.913 0.499 1.00 72.33 C ATOM 250 CG1 VAL A 17 5.550 -9.461 0.511 1.00 0.44 C ATOM 251 CG2 VAL A 17 3.985 -7.474 0.926 1.00 2.51 C ATOM 0 H VAL A 17 5.388 -7.774 3.118 1.00 24.24 H new ATOM 0 HA VAL A 17 7.488 -7.524 1.054 1.00 3.21 H new ATOM 0 HB VAL A 17 5.570 -7.576 -0.525 1.00 72.33 H new ATOM 0 HG11 VAL A 17 4.785 -9.901 -0.129 1.00 0.44 H new ATOM 0 HG12 VAL A 17 6.537 -9.739 0.141 1.00 0.44 H new ATOM 0 HG13 VAL A 17 5.427 -9.830 1.529 1.00 0.44 H new ATOM 0 HG21 VAL A 17 3.248 -7.952 0.281 1.00 2.51 H new ATOM 0 HG22 VAL A 17 3.808 -7.769 1.960 1.00 2.51 H new ATOM 0 HG23 VAL A 17 3.896 -6.391 0.838 1.00 2.51 H new ATOM 261 N GLN A 18 6.887 -5.123 0.245 1.00 50.54 N ATOM 262 CA GLN A 18 6.747 -3.685 -0.026 1.00 14.32 C ATOM 263 C GLN A 18 5.559 -3.508 -0.972 1.00 24.40 C ATOM 264 O GLN A 18 5.624 -3.882 -2.154 1.00 33.11 O ATOM 265 CB GLN A 18 8.073 -3.092 -0.609 1.00 11.40 C ATOM 266 CG GLN A 18 8.114 -1.538 -0.736 1.00 72.33 C ATOM 267 CD GLN A 18 7.415 -0.961 -1.985 1.00 34.13 C ATOM 268 OE1 GLN A 18 7.376 -1.597 -3.035 1.00 11.21 O ATOM 269 NE2 GLN A 18 6.854 0.237 -1.872 1.00 11.43 N ATOM 0 H GLN A 18 7.397 -5.631 -0.477 1.00 50.54 H new ATOM 0 HA GLN A 18 6.558 -3.133 0.895 1.00 14.32 H new ATOM 0 HB2 GLN A 18 8.902 -3.409 0.024 1.00 11.40 H new ATOM 0 HB3 GLN A 18 8.241 -3.524 -1.595 1.00 11.40 H new ATOM 0 HG2 GLN A 18 7.652 -1.105 0.151 1.00 72.33 H new ATOM 0 HG3 GLN A 18 9.156 -1.218 -0.742 1.00 72.33 H new ATOM 0 HE21 GLN A 18 6.903 0.741 -0.987 1.00 11.43 H new ATOM 0 HE22 GLN A 18 6.374 0.653 -2.670 1.00 11.43 H new ATOM 278 N ASN A 19 4.456 -3.001 -0.425 1.00 11.13 N ATOM 279 CA ASN A 19 3.245 -2.680 -1.200 1.00 10.11 C ATOM 280 C ASN A 19 3.127 -1.175 -1.422 1.00 54.04 C ATOM 281 O ASN A 19 3.848 -0.375 -0.806 1.00 34.21 O ATOM 282 CB ASN A 19 1.971 -3.242 -0.494 1.00 71.32 C ATOM 283 CG ASN A 19 1.660 -4.692 -0.856 1.00 0.54 C ATOM 284 OD1 ASN A 19 0.509 -5.077 -0.942 1.00 22.30 O ATOM 285 ND2 ASN A 19 2.675 -5.501 -1.080 1.00 50.02 N ATOM 0 H ASN A 19 4.370 -2.798 0.571 1.00 11.13 H new ATOM 0 HA ASN A 19 3.329 -3.159 -2.176 1.00 10.11 H new ATOM 0 HB2 ASN A 19 2.101 -3.166 0.586 1.00 71.32 H new ATOM 0 HB3 ASN A 19 1.116 -2.619 -0.757 1.00 71.32 H new ATOM 0 HD21 ASN A 19 2.505 -6.475 -1.332 1.00 50.02 H new ATOM 0 HD22 ASN A 19 3.631 -5.154 -1.001 1.00 50.02 H new ATOM 292 N PHE A 20 2.206 -0.817 -2.333 1.00 0.24 N ATOM 293 CA PHE A 20 1.787 0.569 -2.563 1.00 34.13 C ATOM 294 C PHE A 20 1.133 1.116 -1.297 1.00 14.32 C ATOM 295 O PHE A 20 0.584 0.357 -0.507 1.00 30.24 O ATOM 296 CB PHE A 20 0.777 0.649 -3.752 1.00 44.34 C ATOM 297 CG PHE A 20 1.354 0.250 -5.122 1.00 30.33 C ATOM 298 CD1 PHE A 20 1.711 -1.074 -5.404 1.00 11.40 C ATOM 299 CD2 PHE A 20 1.513 1.199 -6.136 1.00 61.44 C ATOM 300 CE1 PHE A 20 2.213 -1.431 -6.640 1.00 20.05 C ATOM 301 CE2 PHE A 20 2.016 0.841 -7.370 1.00 70.42 C ATOM 302 CZ PHE A 20 2.365 -0.472 -7.628 1.00 35.01 C ATOM 0 H PHE A 20 1.730 -1.490 -2.934 1.00 0.24 H new ATOM 0 HA PHE A 20 2.665 1.165 -2.813 1.00 34.13 H new ATOM 0 HB2 PHE A 20 -0.074 0.004 -3.531 1.00 44.34 H new ATOM 0 HB3 PHE A 20 0.396 1.668 -3.818 1.00 44.34 H new ATOM 0 HD1 PHE A 20 1.592 -1.830 -4.642 1.00 11.40 H new ATOM 0 HD2 PHE A 20 1.238 2.227 -5.951 1.00 61.44 H new ATOM 0 HE1 PHE A 20 2.487 -2.457 -6.836 1.00 20.05 H new ATOM 0 HE2 PHE A 20 2.138 1.590 -8.138 1.00 70.42 H new ATOM 0 HZ PHE A 20 2.755 -0.749 -8.596 1.00 35.01 H new ATOM 312 N LYS A 21 1.205 2.427 -1.102 1.00 14.34 N ATOM 313 CA LYS A 21 0.427 3.101 -0.073 1.00 65.32 C ATOM 314 C LYS A 21 -1.065 3.055 -0.450 1.00 4.33 C ATOM 315 O LYS A 21 -1.928 3.014 0.416 1.00 71.23 O ATOM 316 CB LYS A 21 0.911 4.555 0.103 1.00 30.24 C ATOM 317 CG LYS A 21 0.531 5.162 1.459 1.00 24.12 C ATOM 318 CD LYS A 21 1.183 6.530 1.714 1.00 72.55 C ATOM 319 CE LYS A 21 0.787 7.597 0.683 1.00 53.10 C ATOM 320 NZ LYS A 21 1.183 8.950 1.132 1.00 41.44 N ATOM 0 H LYS A 21 1.801 3.048 -1.649 1.00 14.34 H new ATOM 0 HA LYS A 21 0.564 2.590 0.880 1.00 65.32 H new ATOM 0 HB2 LYS A 21 1.995 4.586 -0.010 1.00 30.24 H new ATOM 0 HB3 LYS A 21 0.490 5.169 -0.693 1.00 30.24 H new ATOM 0 HG2 LYS A 21 -0.553 5.268 1.512 1.00 24.12 H new ATOM 0 HG3 LYS A 21 0.823 4.474 2.252 1.00 24.12 H new ATOM 0 HD2 LYS A 21 0.905 6.877 2.709 1.00 72.55 H new ATOM 0 HD3 LYS A 21 2.267 6.414 1.708 1.00 72.55 H new ATOM 0 HE2 LYS A 21 1.261 7.375 -0.273 1.00 53.10 H new ATOM 0 HE3 LYS A 21 -0.290 7.566 0.520 1.00 53.10 H new ATOM 0 HZ1 LYS A 21 0.338 9.551 1.211 1.00 41.44 H new ATOM 0 HZ2 LYS A 21 1.649 8.885 2.059 1.00 41.44 H new ATOM 0 HZ3 LYS A 21 1.841 9.366 0.442 1.00 41.44 H new ATOM 334 N ARG A 22 -1.325 3.037 -1.773 1.00 53.34 N ATOM 335 CA ARG A 22 -2.681 2.893 -2.348 1.00 24.42 C ATOM 336 C ARG A 22 -3.331 1.549 -1.955 1.00 62.03 C ATOM 337 O ARG A 22 -4.565 1.446 -1.907 1.00 33.40 O ATOM 338 CB ARG A 22 -2.599 3.030 -3.890 1.00 2.24 C ATOM 339 CG ARG A 22 -1.996 4.369 -4.386 1.00 3.25 C ATOM 340 CD ARG A 22 -2.675 5.604 -3.761 1.00 52.41 C ATOM 341 NE ARG A 22 -4.127 5.622 -4.000 1.00 24.10 N ATOM 342 CZ ARG A 22 -5.004 6.441 -3.401 1.00 62.24 C ATOM 343 NH1 ARG A 22 -4.607 7.341 -2.513 1.00 30.35 N ATOM 344 NH2 ARG A 22 -6.288 6.320 -3.675 1.00 74.35 N ATOM 0 H ARG A 22 -0.594 3.123 -2.480 1.00 53.34 H new ATOM 0 HA ARG A 22 -3.313 3.683 -1.943 1.00 24.42 H new ATOM 0 HB2 ARG A 22 -2.000 2.209 -4.284 1.00 2.24 H new ATOM 0 HB3 ARG A 22 -3.601 2.921 -4.305 1.00 2.24 H new ATOM 0 HG2 ARG A 22 -0.931 4.390 -4.153 1.00 3.25 H new ATOM 0 HG3 ARG A 22 -2.086 4.422 -5.471 1.00 3.25 H new ATOM 0 HD2 ARG A 22 -2.485 5.616 -2.688 1.00 52.41 H new ATOM 0 HD3 ARG A 22 -2.230 6.509 -4.174 1.00 52.41 H new ATOM 0 HE ARG A 22 -4.497 4.956 -4.678 1.00 24.10 H new ATOM 0 HH11 ARG A 22 -3.619 7.420 -2.274 1.00 30.35 H new ATOM 0 HH12 ARG A 22 -5.290 7.955 -2.069 1.00 30.35 H new ATOM 0 HH21 ARG A 22 -6.604 5.610 -4.336 1.00 74.35 H new ATOM 0 HH22 ARG A 22 -6.966 6.937 -3.226 1.00 74.35 H new ATOM 358 N ARG A 23 -2.481 0.538 -1.684 1.00 43.13 N ATOM 359 CA ARG A 23 -2.904 -0.759 -1.147 1.00 64.44 C ATOM 360 C ARG A 23 -3.557 -0.563 0.232 1.00 0.43 C ATOM 361 O ARG A 23 -2.894 -0.147 1.186 1.00 55.33 O ATOM 362 CB ARG A 23 -1.690 -1.724 -1.042 1.00 52.22 C ATOM 363 CG ARG A 23 -1.188 -2.338 -2.375 1.00 32.12 C ATOM 364 CD ARG A 23 -2.012 -3.568 -2.823 1.00 44.11 C ATOM 365 NE ARG A 23 -3.425 -3.241 -3.109 1.00 73.40 N ATOM 366 CZ ARG A 23 -4.502 -3.883 -2.621 1.00 41.01 C ATOM 367 NH1 ARG A 23 -4.370 -4.918 -1.794 1.00 24.12 N ATOM 368 NH2 ARG A 23 -5.715 -3.462 -2.946 1.00 31.52 N ATOM 0 H ARG A 23 -1.475 0.605 -1.835 1.00 43.13 H new ATOM 0 HA ARG A 23 -3.635 -1.202 -1.824 1.00 64.44 H new ATOM 0 HB2 ARG A 23 -0.863 -1.185 -0.580 1.00 52.22 H new ATOM 0 HB3 ARG A 23 -1.957 -2.538 -0.368 1.00 52.22 H new ATOM 0 HG2 ARG A 23 -1.226 -1.578 -3.156 1.00 32.12 H new ATOM 0 HG3 ARG A 23 -0.143 -2.628 -2.264 1.00 32.12 H new ATOM 0 HD2 ARG A 23 -1.556 -3.999 -3.715 1.00 44.11 H new ATOM 0 HD3 ARG A 23 -1.971 -4.330 -2.044 1.00 44.11 H new ATOM 0 HE ARG A 23 -3.600 -2.455 -3.735 1.00 73.40 H new ATOM 0 HH11 ARG A 23 -3.441 -5.237 -1.520 1.00 24.12 H new ATOM 0 HH12 ARG A 23 -5.198 -5.392 -1.434 1.00 24.12 H new ATOM 0 HH21 ARG A 23 -5.827 -2.657 -3.562 1.00 31.52 H new ATOM 0 HH22 ARG A 23 -6.537 -3.943 -2.580 1.00 31.52 H new ATOM 382 N GLU A 24 -4.874 -0.834 0.295 1.00 61.55 N ATOM 383 CA GLU A 24 -5.661 -0.764 1.538 1.00 63.24 C ATOM 384 C GLU A 24 -5.249 -1.950 2.443 1.00 14.24 C ATOM 385 O GLU A 24 -5.243 -1.838 3.665 1.00 52.15 O ATOM 386 CB GLU A 24 -7.189 -0.764 1.178 1.00 22.40 C ATOM 387 CG GLU A 24 -8.186 -0.365 2.308 1.00 4.30 C ATOM 388 CD GLU A 24 -8.420 -1.459 3.370 1.00 40.54 C ATOM 389 OE1 GLU A 24 -8.912 -2.545 3.004 1.00 2.44 O ATOM 390 OE2 GLU A 24 -8.120 -1.233 4.561 1.00 4.11 O ATOM 0 H GLU A 24 -5.423 -1.109 -0.519 1.00 61.55 H new ATOM 0 HA GLU A 24 -5.466 0.155 2.090 1.00 63.24 H new ATOM 0 HB2 GLU A 24 -7.339 -0.084 0.339 1.00 22.40 H new ATOM 0 HB3 GLU A 24 -7.454 -1.762 0.830 1.00 22.40 H new ATOM 0 HG2 GLU A 24 -7.814 0.531 2.804 1.00 4.30 H new ATOM 0 HG3 GLU A 24 -9.143 -0.105 1.856 1.00 4.30 H new ATOM 397 N LYS A 25 -4.912 -3.086 1.805 1.00 25.44 N ATOM 398 CA LYS A 25 -4.304 -4.266 2.459 1.00 72.22 C ATOM 399 C LYS A 25 -3.190 -4.820 1.555 1.00 21.34 C ATOM 400 O LYS A 25 -2.912 -4.253 0.499 1.00 74.22 O ATOM 401 CB LYS A 25 -5.376 -5.360 2.738 1.00 31.31 C ATOM 402 CG LYS A 25 -6.437 -4.976 3.800 1.00 33.45 C ATOM 403 CD LYS A 25 -7.522 -6.055 3.993 1.00 30.11 C ATOM 404 CE LYS A 25 -8.323 -6.327 2.708 1.00 32.31 C ATOM 405 NZ LYS A 25 -9.304 -7.423 2.889 1.00 54.42 N ATOM 0 H LYS A 25 -5.056 -3.215 0.803 1.00 25.44 H new ATOM 0 HA LYS A 25 -3.881 -3.967 3.418 1.00 72.22 H new ATOM 0 HB2 LYS A 25 -5.886 -5.595 1.804 1.00 31.31 H new ATOM 0 HB3 LYS A 25 -4.870 -6.269 3.063 1.00 31.31 H new ATOM 0 HG2 LYS A 25 -5.939 -4.796 4.753 1.00 33.45 H new ATOM 0 HG3 LYS A 25 -6.913 -4.040 3.507 1.00 33.45 H new ATOM 0 HD2 LYS A 25 -7.053 -6.981 4.327 1.00 30.11 H new ATOM 0 HD3 LYS A 25 -8.205 -5.741 4.782 1.00 30.11 H new ATOM 0 HE2 LYS A 25 -8.845 -5.419 2.407 1.00 32.31 H new ATOM 0 HE3 LYS A 25 -7.637 -6.583 1.900 1.00 32.31 H new ATOM 0 HZ1 LYS A 25 -9.823 -7.575 2.001 1.00 54.42 H new ATOM 0 HZ2 LYS A 25 -8.804 -8.296 3.152 1.00 54.42 H new ATOM 0 HZ3 LYS A 25 -9.974 -7.168 3.642 1.00 54.42 H new ATOM 419 N CYS A 26 -2.540 -5.927 1.975 1.00 74.20 N ATOM 420 CA CYS A 26 -1.465 -6.569 1.180 1.00 12.14 C ATOM 421 C CYS A 26 -2.014 -7.114 -0.154 1.00 23.20 C ATOM 422 O CYS A 26 -3.222 -7.337 -0.303 1.00 3.44 O ATOM 423 CB CYS A 26 -0.807 -7.708 1.975 1.00 12.43 C ATOM 424 SG CYS A 26 0.361 -7.138 3.233 1.00 53.33 S ATOM 0 H CYS A 26 -2.739 -6.396 2.859 1.00 74.20 H new ATOM 0 HA CYS A 26 -0.715 -5.808 0.964 1.00 12.14 H new ATOM 0 HB2 CYS A 26 -1.586 -8.300 2.457 1.00 12.43 H new ATOM 0 HB3 CYS A 26 -0.287 -8.369 1.282 1.00 12.43 H new ATOM 429 N PHE A 27 -1.108 -7.316 -1.121 1.00 1.41 N ATOM 430 CA PHE A 27 -1.459 -7.820 -2.459 1.00 14.03 C ATOM 431 C PHE A 27 -1.877 -9.310 -2.450 1.00 22.53 C ATOM 432 O PHE A 27 -2.396 -9.801 -3.460 1.00 13.23 O ATOM 433 CB PHE A 27 -0.285 -7.577 -3.455 1.00 72.12 C ATOM 434 CG PHE A 27 0.922 -8.533 -3.324 1.00 54.44 C ATOM 435 CD1 PHE A 27 1.748 -8.500 -2.202 1.00 72.43 C ATOM 436 CD2 PHE A 27 1.239 -9.439 -4.342 1.00 42.51 C ATOM 437 CE1 PHE A 27 2.843 -9.332 -2.103 1.00 12.14 C ATOM 438 CE2 PHE A 27 2.331 -10.273 -4.235 1.00 21.33 C ATOM 439 CZ PHE A 27 3.135 -10.220 -3.116 1.00 33.04 C ATOM 0 H PHE A 27 -0.112 -7.135 -0.999 1.00 1.41 H new ATOM 0 HA PHE A 27 -2.332 -7.258 -2.792 1.00 14.03 H new ATOM 0 HB2 PHE A 27 -0.674 -7.652 -4.470 1.00 72.12 H new ATOM 0 HB3 PHE A 27 0.070 -6.555 -3.325 1.00 72.12 H new ATOM 0 HD1 PHE A 27 1.527 -7.813 -1.399 1.00 72.43 H new ATOM 0 HD2 PHE A 27 0.619 -9.485 -5.225 1.00 42.51 H new ATOM 0 HE1 PHE A 27 3.475 -9.288 -1.228 1.00 12.14 H new ATOM 0 HE2 PHE A 27 2.557 -10.969 -5.029 1.00 21.33 H new ATOM 0 HZ PHE A 27 3.991 -10.873 -3.033 1.00 33.04 H new ATOM 449 N LYS A 28 -1.654 -10.024 -1.318 1.00 43.30 N ATOM 450 CA LYS A 28 -1.973 -11.463 -1.219 1.00 15.23 C ATOM 451 C LYS A 28 -2.181 -11.925 0.243 1.00 52.41 C ATOM 452 O LYS A 28 -3.099 -12.703 0.509 1.00 62.42 O ATOM 453 CB LYS A 28 -0.861 -12.300 -1.940 1.00 74.24 C ATOM 454 CG LYS A 28 0.593 -12.126 -1.388 1.00 64.24 C ATOM 455 CD LYS A 28 0.987 -13.166 -0.310 1.00 4.04 C ATOM 456 CE LYS A 28 2.377 -12.921 0.290 1.00 63.20 C ATOM 457 NZ LYS A 28 2.727 -13.972 1.283 1.00 74.21 N ATOM 0 H LYS A 28 -1.256 -9.625 -0.467 1.00 43.30 H new ATOM 0 HA LYS A 28 -2.925 -11.633 -1.722 1.00 15.23 H new ATOM 0 HB2 LYS A 28 -1.129 -13.355 -1.876 1.00 74.24 H new ATOM 0 HB3 LYS A 28 -0.862 -12.034 -2.997 1.00 74.24 H new ATOM 0 HG2 LYS A 28 1.296 -12.194 -2.218 1.00 64.24 H new ATOM 0 HG3 LYS A 28 0.693 -11.126 -0.967 1.00 64.24 H new ATOM 0 HD2 LYS A 28 0.246 -13.149 0.489 1.00 4.04 H new ATOM 0 HD3 LYS A 28 0.959 -14.163 -0.750 1.00 4.04 H new ATOM 0 HE2 LYS A 28 3.122 -12.906 -0.506 1.00 63.20 H new ATOM 0 HE3 LYS A 28 2.402 -11.942 0.769 1.00 63.20 H new ATOM 0 HZ1 LYS A 28 3.672 -13.781 1.672 1.00 74.21 H new ATOM 0 HZ2 LYS A 28 2.028 -13.968 2.053 1.00 74.21 H new ATOM 0 HZ3 LYS A 28 2.726 -14.903 0.819 1.00 74.21 H new ATOM 471 N CYS A 29 -1.319 -11.460 1.184 1.00 14.40 N ATOM 472 CA CYS A 29 -1.333 -11.927 2.580 1.00 61.43 C ATOM 473 C CYS A 29 -2.517 -11.315 3.339 1.00 15.05 C ATOM 474 O CYS A 29 -3.511 -11.999 3.622 1.00 34.45 O ATOM 475 CB CYS A 29 0.025 -11.578 3.219 1.00 41.12 C ATOM 476 SG CYS A 29 0.211 -12.045 4.970 1.00 62.44 S ATOM 0 H CYS A 29 -0.605 -10.758 0.991 1.00 14.40 H new ATOM 0 HA CYS A 29 -1.469 -13.008 2.624 1.00 61.43 H new ATOM 0 HB2 CYS A 29 0.813 -12.066 2.645 1.00 41.12 H new ATOM 0 HB3 CYS A 29 0.184 -10.503 3.129 1.00 41.12 H new ATOM 0 HG CYS A 29 1.474 -12.102 5.272 1.00 62.44 H new ATOM 481 N GLY A 30 -2.407 -10.022 3.657 1.00 62.02 N ATOM 482 CA GLY A 30 -3.535 -9.237 4.139 1.00 63.30 C ATOM 483 C GLY A 30 -3.312 -8.658 5.520 1.00 34.44 C ATOM 484 O GLY A 30 -3.859 -9.166 6.508 1.00 51.23 O ATOM 0 H GLY A 30 -1.536 -9.497 3.586 1.00 62.02 H new ATOM 0 HA2 GLY A 30 -3.730 -8.425 3.439 1.00 63.30 H new ATOM 0 HA3 GLY A 30 -4.426 -9.865 4.155 1.00 63.30 H new ATOM 488 N VAL A 31 -2.455 -7.630 5.604 1.00 41.00 N ATOM 489 CA VAL A 31 -2.436 -6.712 6.754 1.00 43.41 C ATOM 490 C VAL A 31 -3.066 -5.386 6.289 1.00 53.33 C ATOM 491 O VAL A 31 -2.786 -4.958 5.164 1.00 52.13 O ATOM 492 CB VAL A 31 -0.980 -6.476 7.348 1.00 62.34 C ATOM 493 CG1 VAL A 31 -0.030 -5.772 6.359 1.00 25.43 C ATOM 494 CG2 VAL A 31 -1.042 -5.711 8.696 1.00 52.04 C ATOM 0 H VAL A 31 -1.763 -7.412 4.887 1.00 41.00 H new ATOM 0 HA VAL A 31 -3.004 -7.156 7.571 1.00 43.41 H new ATOM 0 HB VAL A 31 -0.561 -7.466 7.528 1.00 62.34 H new ATOM 0 HG11 VAL A 31 0.947 -5.640 6.824 1.00 25.43 H new ATOM 0 HG12 VAL A 31 0.075 -6.380 5.460 1.00 25.43 H new ATOM 0 HG13 VAL A 31 -0.439 -4.798 6.092 1.00 25.43 H new ATOM 0 HG21 VAL A 31 -0.032 -5.564 9.078 1.00 52.04 H new ATOM 0 HG22 VAL A 31 -1.516 -4.742 8.543 1.00 52.04 H new ATOM 0 HG23 VAL A 31 -1.622 -6.289 9.416 1.00 52.04 H new ATOM 504 N PRO A 32 -3.984 -4.750 7.092 1.00 42.13 N ATOM 505 CA PRO A 32 -4.510 -3.413 6.764 1.00 32.34 C ATOM 506 C PRO A 32 -3.387 -2.363 6.757 1.00 64.15 C ATOM 507 O PRO A 32 -2.393 -2.481 7.486 1.00 43.11 O ATOM 508 CB PRO A 32 -5.569 -3.136 7.865 1.00 52.21 C ATOM 509 CG PRO A 32 -5.209 -4.065 8.986 1.00 23.40 C ATOM 510 CD PRO A 32 -4.601 -5.289 8.330 1.00 52.44 C ATOM 0 HA PRO A 32 -4.946 -3.364 5.766 1.00 32.34 H new ATOM 0 HB2 PRO A 32 -5.540 -2.096 8.189 1.00 52.21 H new ATOM 0 HB3 PRO A 32 -6.578 -3.328 7.501 1.00 52.21 H new ATOM 0 HG2 PRO A 32 -4.502 -3.596 9.670 1.00 23.40 H new ATOM 0 HG3 PRO A 32 -6.089 -4.332 9.571 1.00 23.40 H new ATOM 0 HD2 PRO A 32 -3.860 -5.763 8.974 1.00 52.44 H new ATOM 0 HD3 PRO A 32 -5.357 -6.042 8.107 1.00 52.44 H new ATOM 518 N LYS A 33 -3.571 -1.353 5.914 1.00 73.20 N ATOM 519 CA LYS A 33 -2.632 -0.241 5.731 1.00 22.45 C ATOM 520 C LYS A 33 -2.496 0.576 7.032 1.00 51.32 C ATOM 521 O LYS A 33 -1.431 1.079 7.347 1.00 10.42 O ATOM 522 CB LYS A 33 -3.146 0.669 4.596 1.00 52.13 C ATOM 523 CG LYS A 33 -2.228 1.865 4.251 1.00 33.44 C ATOM 524 CD LYS A 33 -2.953 2.989 3.501 1.00 65.50 C ATOM 525 CE LYS A 33 -4.068 3.620 4.349 1.00 5.44 C ATOM 526 NZ LYS A 33 -4.657 4.805 3.693 1.00 61.42 N ATOM 0 H LYS A 33 -4.398 -1.279 5.321 1.00 73.20 H new ATOM 0 HA LYS A 33 -1.652 -0.641 5.473 1.00 22.45 H new ATOM 0 HB2 LYS A 33 -3.282 0.064 3.699 1.00 52.13 H new ATOM 0 HB3 LYS A 33 -4.128 1.052 4.874 1.00 52.13 H new ATOM 0 HG2 LYS A 33 -1.804 2.266 5.172 1.00 33.44 H new ATOM 0 HG3 LYS A 33 -1.395 1.511 3.644 1.00 33.44 H new ATOM 0 HD2 LYS A 33 -2.234 3.758 3.217 1.00 65.50 H new ATOM 0 HD3 LYS A 33 -3.378 2.594 2.579 1.00 65.50 H new ATOM 0 HE2 LYS A 33 -4.848 2.881 4.531 1.00 5.44 H new ATOM 0 HE3 LYS A 33 -3.667 3.906 5.321 1.00 5.44 H new ATOM 0 HZ1 LYS A 33 -5.405 5.201 4.298 1.00 61.42 H new ATOM 0 HZ2 LYS A 33 -3.918 5.521 3.542 1.00 61.42 H new ATOM 0 HZ3 LYS A 33 -5.063 4.528 2.776 1.00 61.42 H new ATOM 540 N SER A 34 -3.607 0.686 7.774 1.00 21.54 N ATOM 541 CA SER A 34 -3.661 1.362 9.083 1.00 43.01 C ATOM 542 C SER A 34 -2.716 0.677 10.107 1.00 1.14 C ATOM 543 O SER A 34 -2.199 1.320 11.021 1.00 25.34 O ATOM 544 CB SER A 34 -5.124 1.355 9.589 1.00 23.54 C ATOM 545 OG SER A 34 -5.257 2.002 10.846 1.00 54.51 O ATOM 0 H SER A 34 -4.506 0.304 7.480 1.00 21.54 H new ATOM 0 HA SER A 34 -3.320 2.391 8.971 1.00 43.01 H new ATOM 0 HB2 SER A 34 -5.763 1.850 8.857 1.00 23.54 H new ATOM 0 HB3 SER A 34 -5.473 0.326 9.673 1.00 23.54 H new ATOM 0 HG SER A 34 -6.195 1.977 11.129 1.00 54.51 H new ATOM 551 N GLU A 35 -2.484 -0.633 9.908 1.00 31.02 N ATOM 552 CA GLU A 35 -1.621 -1.459 10.774 1.00 41.43 C ATOM 553 C GLU A 35 -0.243 -1.704 10.079 1.00 63.43 C ATOM 554 O GLU A 35 0.401 -2.737 10.267 1.00 51.11 O ATOM 555 CB GLU A 35 -2.384 -2.787 11.086 1.00 24.24 C ATOM 556 CG GLU A 35 -1.731 -3.702 12.144 1.00 55.25 C ATOM 557 CD GLU A 35 -2.557 -4.952 12.465 1.00 23.15 C ATOM 558 OE1 GLU A 35 -3.541 -4.830 13.227 1.00 11.41 O ATOM 559 OE2 GLU A 35 -2.241 -6.054 11.958 1.00 42.11 O ATOM 0 H GLU A 35 -2.895 -1.154 9.133 1.00 31.02 H new ATOM 0 HA GLU A 35 -1.405 -0.954 11.715 1.00 41.43 H new ATOM 0 HB2 GLU A 35 -3.390 -2.536 11.421 1.00 24.24 H new ATOM 0 HB3 GLU A 35 -2.488 -3.351 10.159 1.00 24.24 H new ATOM 0 HG2 GLU A 35 -0.746 -4.008 11.790 1.00 55.25 H new ATOM 0 HG3 GLU A 35 -1.578 -3.132 13.061 1.00 55.25 H new ATOM 566 N ALA A 36 0.217 -0.710 9.300 1.00 63.25 N ATOM 567 CA ALA A 36 1.515 -0.760 8.591 1.00 72.30 C ATOM 568 C ALA A 36 2.015 0.672 8.346 1.00 51.35 C ATOM 569 O ALA A 36 3.020 1.110 8.923 1.00 22.24 O ATOM 570 CB ALA A 36 1.380 -1.534 7.269 1.00 63.23 C ATOM 0 H ALA A 36 -0.300 0.155 9.141 1.00 63.25 H new ATOM 0 HA ALA A 36 2.244 -1.287 9.207 1.00 72.30 H new ATOM 0 HB1 ALA A 36 2.345 -1.560 6.762 1.00 63.23 H new ATOM 0 HB2 ALA A 36 1.051 -2.553 7.476 1.00 63.23 H new ATOM 0 HB3 ALA A 36 0.648 -1.039 6.631 1.00 63.23 H new ATOM 576 N GLU A 37 1.275 1.391 7.482 1.00 51.41 N ATOM 577 CA GLU A 37 1.474 2.818 7.217 1.00 62.45 C ATOM 578 C GLU A 37 0.893 3.587 8.413 1.00 34.24 C ATOM 579 O GLU A 37 -0.320 3.853 8.472 1.00 64.12 O ATOM 580 CB GLU A 37 0.776 3.208 5.868 1.00 73.34 C ATOM 581 CG GLU A 37 1.513 4.258 5.021 1.00 15.20 C ATOM 582 CD GLU A 37 1.604 5.647 5.671 1.00 3.34 C ATOM 583 OE1 GLU A 37 0.592 6.380 5.653 1.00 51.11 O ATOM 584 OE2 GLU A 37 2.674 6.006 6.204 1.00 32.31 O ATOM 0 H GLU A 37 0.511 0.985 6.942 1.00 51.41 H new ATOM 0 HA GLU A 37 2.530 3.065 7.108 1.00 62.45 H new ATOM 0 HB2 GLU A 37 0.652 2.306 5.269 1.00 73.34 H new ATOM 0 HB3 GLU A 37 -0.223 3.583 6.091 1.00 73.34 H new ATOM 0 HG2 GLU A 37 2.522 3.899 4.816 1.00 15.20 H new ATOM 0 HG3 GLU A 37 1.007 4.352 4.060 1.00 15.20 H new ATOM 591 N GLN A 38 1.767 3.851 9.396 1.00 61.13 N ATOM 592 CA GLN A 38 1.390 4.456 10.679 1.00 25.34 C ATOM 593 C GLN A 38 0.850 5.882 10.475 1.00 54.43 C ATOM 594 O GLN A 38 1.431 6.663 9.724 1.00 11.42 O ATOM 595 CB GLN A 38 2.616 4.476 11.624 1.00 64.12 C ATOM 596 CG GLN A 38 3.256 3.094 11.896 1.00 63.40 C ATOM 597 CD GLN A 38 4.473 3.178 12.825 1.00 51.51 C ATOM 598 OE1 GLN A 38 4.349 3.058 14.045 1.00 55.25 O ATOM 599 NE2 GLN A 38 5.656 3.379 12.259 1.00 24.13 N ATOM 0 H GLN A 38 2.764 3.648 9.320 1.00 61.13 H new ATOM 0 HA GLN A 38 0.598 3.857 11.129 1.00 25.34 H new ATOM 0 HB2 GLN A 38 3.374 5.133 11.197 1.00 64.12 H new ATOM 0 HB3 GLN A 38 2.315 4.914 12.576 1.00 64.12 H new ATOM 0 HG2 GLN A 38 2.511 2.434 12.339 1.00 63.40 H new ATOM 0 HG3 GLN A 38 3.557 2.645 10.950 1.00 63.40 H new ATOM 0 HE21 GLN A 38 5.727 3.474 11.246 1.00 24.13 H new ATOM 0 HE22 GLN A 38 6.494 3.438 12.837 1.00 24.13 H new ATOM 608 N LYS A 39 -0.253 6.210 11.153 1.00 33.22 N ATOM 609 CA LYS A 39 -0.929 7.506 11.012 1.00 24.52 C ATOM 610 C LYS A 39 -0.231 8.543 11.914 1.00 41.32 C ATOM 611 O LYS A 39 -0.695 8.830 13.030 1.00 20.54 O ATOM 612 CB LYS A 39 -2.454 7.402 11.352 1.00 32.14 C ATOM 613 CG LYS A 39 -3.330 6.566 10.373 1.00 25.34 C ATOM 614 CD LYS A 39 -3.013 5.049 10.357 1.00 51.51 C ATOM 615 CE LYS A 39 -3.166 4.380 11.738 1.00 64.22 C ATOM 616 NZ LYS A 39 -4.557 4.443 12.253 1.00 61.20 N ATOM 0 H LYS A 39 -0.705 5.583 11.818 1.00 33.22 H new ATOM 0 HA LYS A 39 -0.859 7.826 9.972 1.00 24.52 H new ATOM 0 HB2 LYS A 39 -2.552 6.973 12.349 1.00 32.14 H new ATOM 0 HB3 LYS A 39 -2.863 8.411 11.398 1.00 32.14 H new ATOM 0 HG2 LYS A 39 -4.378 6.702 10.638 1.00 25.34 H new ATOM 0 HG3 LYS A 39 -3.203 6.961 9.365 1.00 25.34 H new ATOM 0 HD2 LYS A 39 -3.674 4.554 9.646 1.00 51.51 H new ATOM 0 HD3 LYS A 39 -1.994 4.901 10.000 1.00 51.51 H new ATOM 0 HE2 LYS A 39 -2.855 3.338 11.669 1.00 64.22 H new ATOM 0 HE3 LYS A 39 -2.497 4.866 12.449 1.00 64.22 H new ATOM 0 HZ1 LYS A 39 -4.549 4.335 13.287 1.00 61.20 H new ATOM 0 HZ2 LYS A 39 -4.978 5.361 12.004 1.00 61.20 H new ATOM 0 HZ3 LYS A 39 -5.119 3.678 11.829 1.00 61.20 H new ATOM 630 N LEU A 40 0.947 9.028 11.459 1.00 64.12 N ATOM 631 CA LEU A 40 1.654 10.146 12.111 1.00 73.32 C ATOM 632 C LEU A 40 0.910 11.451 11.779 1.00 74.40 C ATOM 633 O LEU A 40 0.446 11.602 10.644 1.00 64.35 O ATOM 634 CB LEU A 40 3.149 10.238 11.635 1.00 42.11 C ATOM 635 CG LEU A 40 4.169 9.270 12.333 1.00 30.52 C ATOM 636 CD1 LEU A 40 3.862 7.789 12.063 1.00 13.14 C ATOM 637 CD2 LEU A 40 5.625 9.612 11.941 1.00 1.04 C ATOM 0 H LEU A 40 1.427 8.658 10.639 1.00 64.12 H new ATOM 0 HA LEU A 40 1.667 9.979 13.188 1.00 73.32 H new ATOM 0 HB2 LEU A 40 3.177 10.047 10.562 1.00 42.11 H new ATOM 0 HB3 LEU A 40 3.492 11.261 11.786 1.00 42.11 H new ATOM 0 HG LEU A 40 4.056 9.425 13.406 1.00 30.52 H new ATOM 0 HD11 LEU A 40 4.599 7.166 12.570 1.00 13.14 H new ATOM 0 HD12 LEU A 40 2.866 7.550 12.437 1.00 13.14 H new ATOM 0 HD13 LEU A 40 3.902 7.599 10.991 1.00 13.14 H new ATOM 0 HD21 LEU A 40 6.307 8.924 12.440 1.00 1.04 H new ATOM 0 HD22 LEU A 40 5.742 9.520 10.861 1.00 1.04 H new ATOM 0 HD23 LEU A 40 5.853 10.634 12.245 1.00 1.04 H new ATOM 649 N PRO A 41 0.794 12.414 12.747 1.00 11.44 N ATOM 650 CA PRO A 41 0.167 13.736 12.491 1.00 43.11 C ATOM 651 C PRO A 41 1.048 14.636 11.585 1.00 41.31 C ATOM 652 O PRO A 41 1.998 14.152 10.954 1.00 20.51 O ATOM 653 CB PRO A 41 -0.023 14.333 13.926 1.00 54.52 C ATOM 654 CG PRO A 41 0.208 13.183 14.865 1.00 14.10 C ATOM 655 CD PRO A 41 1.212 12.294 14.170 1.00 41.43 C ATOM 0 HA PRO A 41 -0.773 13.659 11.945 1.00 43.11 H new ATOM 0 HB2 PRO A 41 0.683 15.142 14.113 1.00 54.52 H new ATOM 0 HB3 PRO A 41 -1.023 14.748 14.050 1.00 54.52 H new ATOM 0 HG2 PRO A 41 0.589 13.530 15.825 1.00 14.10 H new ATOM 0 HG3 PRO A 41 -0.720 12.647 15.065 1.00 14.10 H new ATOM 0 HD2 PRO A 41 2.236 12.635 14.325 1.00 41.43 H new ATOM 0 HD3 PRO A 41 1.161 11.265 14.525 1.00 41.43 H new ATOM 663 N LEU A 42 0.711 15.948 11.543 1.00 32.31 N ATOM 664 CA LEU A 42 1.339 16.956 10.656 1.00 4.21 C ATOM 665 C LEU A 42 1.093 16.602 9.169 1.00 72.33 C ATOM 666 O LEU A 42 1.850 17.006 8.276 1.00 74.14 O ATOM 667 CB LEU A 42 2.866 17.170 10.965 1.00 63.52 C ATOM 668 CG LEU A 42 3.254 17.705 12.391 1.00 42.03 C ATOM 669 CD1 LEU A 42 2.396 18.917 12.796 1.00 72.55 C ATOM 670 CD2 LEU A 42 3.232 16.601 13.474 1.00 74.32 C ATOM 0 H LEU A 42 -0.019 16.342 12.136 1.00 32.31 H new ATOM 0 HA LEU A 42 0.858 17.912 10.861 1.00 4.21 H new ATOM 0 HB2 LEU A 42 3.376 16.218 10.814 1.00 63.52 H new ATOM 0 HB3 LEU A 42 3.264 17.866 10.226 1.00 63.52 H new ATOM 0 HG LEU A 42 4.288 18.042 12.320 1.00 42.03 H new ATOM 0 HD11 LEU A 42 2.694 19.258 13.787 1.00 72.55 H new ATOM 0 HD12 LEU A 42 2.541 19.722 12.076 1.00 72.55 H new ATOM 0 HD13 LEU A 42 1.345 18.630 12.812 1.00 72.55 H new ATOM 0 HD21 LEU A 42 3.508 17.030 14.437 1.00 74.32 H new ATOM 0 HD22 LEU A 42 2.230 16.176 13.540 1.00 74.32 H new ATOM 0 HD23 LEU A 42 3.942 15.817 13.209 1.00 74.32 H new ATOM 682 N GLY A 43 -0.013 15.889 8.928 1.00 34.22 N ATOM 683 CA GLY A 43 -0.374 15.378 7.608 1.00 1.53 C ATOM 684 C GLY A 43 -1.329 14.183 7.720 1.00 61.42 C ATOM 685 O GLY A 43 -2.111 14.124 8.695 1.00 43.21 O ATOM 686 OXT GLY A 43 -1.310 13.297 6.843 1.00 37.42 O ATOM 0 H GLY A 43 -0.688 15.650 9.655 1.00 34.22 H new ATOM 0 HA2 GLY A 43 -0.844 16.170 7.024 1.00 1.53 H new ATOM 0 HA3 GLY A 43 0.527 15.079 7.072 1.00 1.53 H new TER 690 GLY A 43 HETATM 691 ZN ZN A 101 0.895 -9.343 4.693 1.00 14.30 ZN