USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 262 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 8 THR OG1 : rot 180:sc= -0.231 USER MOD Set 1.2: A 9 THR OG1 : rot 31:sc= 0.0713 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0.226 K(o=0.23,f=-3.7!) USER MOD Single : A 6 SER OG : rot 180:sc= -0.128 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 151:sc= -0.109 (180deg=-0.764) USER MOD Single : A 15 SER OG : rot 180:sc= -0.281 USER MOD Single : A 18 GLN : amide:sc= -0.0263 X(o=-0.026,f=0) USER MOD Single : A 21 HIS : no HD1:sc= -1.39 X(o=-1.4,f=-1.6) USER MOD Single : A 22 ASN : amide:sc= -0.112 X(o=-0.11,f=0) USER MOD Single : A 23 THR OG1 : rot 130:sc= -0.102 USER MOD Single : A 24 SER OG : rot 180:sc= -0.359 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.3 K(o=0.3,f=-3.2!) USER MOD Single : A 31 LYS NZ :NH3+ -160:sc= -0.0175 (180deg=-0.312) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PHE A 2 2.717 3.161 -0.126 1.00 20.00 N ATOM 16 CA PHE A 2 3.440 4.113 -1.015 1.00 20.00 C ATOM 17 C PHE A 2 4.330 3.429 -2.052 1.00 20.00 C ATOM 18 O PHE A 2 4.862 2.359 -1.834 1.00 20.00 O ATOM 19 CB PHE A 2 4.295 5.040 -0.156 1.00 20.00 C ATOM 20 CG PHE A 2 3.389 6.125 0.426 1.00 20.00 C ATOM 21 CD1 PHE A 2 2.634 5.899 1.559 1.00 20.00 C ATOM 22 CD2 PHE A 2 3.326 7.359 -0.194 1.00 20.00 C ATOM 23 CE1 PHE A 2 1.822 6.894 2.065 1.00 20.00 C ATOM 24 CE2 PHE A 2 2.516 8.354 0.310 1.00 20.00 C ATOM 25 CZ PHE A 2 1.763 8.124 1.441 1.00 20.00 C ATOM 0 HA PHE A 2 2.682 4.666 -1.570 1.00 20.00 H new ATOM 0 HB2 PHE A 2 4.778 4.479 0.644 1.00 20.00 H new ATOM 0 HB3 PHE A 2 5.088 5.488 -0.754 1.00 20.00 H new ATOM 0 HD1 PHE A 2 2.679 4.939 2.052 1.00 20.00 H new ATOM 0 HD2 PHE A 2 3.916 7.545 -1.080 1.00 20.00 H new ATOM 0 HE1 PHE A 2 1.232 6.710 2.951 1.00 20.00 H new ATOM 0 HE2 PHE A 2 2.471 9.314 -0.182 1.00 20.00 H new ATOM 0 HZ PHE A 2 1.129 8.903 1.838 1.00 20.00 H new ATOM 35 N THR A 3 4.453 4.097 -3.169 1.00 20.00 N ATOM 36 CA THR A 3 5.286 3.597 -4.301 1.00 20.00 C ATOM 37 C THR A 3 5.914 4.826 -4.965 1.00 20.00 C ATOM 38 O THR A 3 5.277 5.855 -5.085 1.00 20.00 O ATOM 39 CB THR A 3 4.402 2.848 -5.309 1.00 20.00 C ATOM 40 OG1 THR A 3 3.285 3.703 -5.496 1.00 20.00 O ATOM 41 CG2 THR A 3 3.820 1.548 -4.732 1.00 20.00 C ATOM 0 H THR A 3 3.998 4.992 -3.347 1.00 20.00 H new ATOM 0 HA THR A 3 6.054 2.908 -3.950 1.00 20.00 H new ATOM 0 HB THR A 3 4.985 2.607 -6.198 1.00 20.00 H new ATOM 0 HG1 THR A 3 2.664 3.295 -6.135 1.00 20.00 H new ATOM 0 HG21 THR A 3 3.203 1.059 -5.486 1.00 20.00 H new ATOM 0 HG22 THR A 3 4.633 0.883 -4.441 1.00 20.00 H new ATOM 0 HG23 THR A 3 3.210 1.779 -3.859 1.00 20.00 H new ATOM 49 N ASN A 4 7.143 4.692 -5.385 1.00 20.00 N ATOM 50 CA ASN A 4 7.833 5.842 -6.039 1.00 20.00 C ATOM 51 C ASN A 4 7.449 5.977 -7.513 1.00 20.00 C ATOM 52 O ASN A 4 8.138 6.620 -8.280 1.00 20.00 O ATOM 53 CB ASN A 4 9.340 5.648 -5.939 1.00 20.00 C ATOM 54 CG ASN A 4 9.738 4.440 -6.790 1.00 20.00 C ATOM 55 OD1 ASN A 4 9.270 3.336 -6.599 1.00 20.00 O ATOM 56 ND2 ASN A 4 10.603 4.619 -7.750 1.00 20.00 N ATOM 0 H ASN A 4 7.698 3.840 -5.304 1.00 20.00 H new ATOM 0 HA ASN A 4 7.523 6.751 -5.523 1.00 20.00 H new ATOM 0 HB2 ASN A 4 9.860 6.541 -6.285 1.00 20.00 H new ATOM 0 HB3 ASN A 4 9.633 5.491 -4.901 1.00 20.00 H new ATOM 0 HD21 ASN A 4 10.884 3.833 -8.337 1.00 20.00 H new ATOM 0 HD22 ASN A 4 10.999 5.545 -7.914 1.00 20.00 H new ATOM 63 N VAL A 5 6.358 5.365 -7.870 1.00 20.00 N ATOM 64 CA VAL A 5 5.897 5.428 -9.283 1.00 20.00 C ATOM 65 C VAL A 5 5.026 6.651 -9.587 1.00 20.00 C ATOM 66 O VAL A 5 4.095 6.918 -8.861 1.00 20.00 O ATOM 67 CB VAL A 5 5.142 4.128 -9.554 1.00 20.00 C ATOM 68 CG1 VAL A 5 4.403 4.198 -10.892 1.00 20.00 C ATOM 69 CG2 VAL A 5 6.166 2.996 -9.601 1.00 20.00 C ATOM 0 H VAL A 5 5.764 4.822 -7.243 1.00 20.00 H new ATOM 0 HA VAL A 5 6.760 5.537 -9.941 1.00 20.00 H new ATOM 0 HB VAL A 5 4.406 3.960 -8.768 1.00 20.00 H new ATOM 0 HG11 VAL A 5 3.872 3.261 -11.064 1.00 20.00 H new ATOM 0 HG12 VAL A 5 3.689 5.021 -10.871 1.00 20.00 H new ATOM 0 HG13 VAL A 5 5.121 4.361 -11.696 1.00 20.00 H new ATOM 0 HG21 VAL A 5 5.656 2.052 -9.793 1.00 20.00 H new ATOM 0 HG22 VAL A 5 6.885 3.189 -10.397 1.00 20.00 H new ATOM 0 HG23 VAL A 5 6.688 2.938 -8.646 1.00 20.00 H new ATOM 79 N SER A 6 5.321 7.373 -10.638 1.00 20.00 N ATOM 80 CA SER A 6 4.493 8.569 -10.965 1.00 20.00 C ATOM 81 C SER A 6 3.288 8.126 -11.806 1.00 20.00 C ATOM 82 O SER A 6 3.159 6.954 -12.098 1.00 20.00 O ATOM 83 CB SER A 6 5.378 9.545 -11.735 1.00 20.00 C ATOM 84 OG SER A 6 4.569 10.698 -11.893 1.00 20.00 O ATOM 0 H SER A 6 6.093 7.187 -11.278 1.00 20.00 H new ATOM 0 HA SER A 6 4.115 9.056 -10.066 1.00 20.00 H new ATOM 0 HB2 SER A 6 6.292 9.772 -11.186 1.00 20.00 H new ATOM 0 HB3 SER A 6 5.679 9.134 -12.699 1.00 20.00 H new ATOM 0 HG SER A 6 5.069 11.384 -12.383 1.00 20.00 H new ATOM 90 N CYS A 7 2.426 9.039 -12.181 1.00 20.00 N ATOM 91 CA CYS A 7 1.250 8.606 -13.000 1.00 20.00 C ATOM 92 C CYS A 7 0.761 9.659 -13.994 1.00 20.00 C ATOM 93 O CYS A 7 1.259 10.764 -14.077 1.00 20.00 O ATOM 94 CB CYS A 7 0.063 8.279 -12.108 1.00 20.00 C ATOM 95 SG CYS A 7 -0.833 9.705 -11.436 1.00 20.00 S ATOM 0 H CYS A 7 2.480 10.034 -11.965 1.00 20.00 H new ATOM 0 HA CYS A 7 1.609 7.737 -13.551 1.00 20.00 H new ATOM 0 HB2 CYS A 7 -0.638 7.668 -12.677 1.00 20.00 H new ATOM 0 HB3 CYS A 7 0.415 7.669 -11.276 1.00 20.00 H new ATOM 100 N THR A 8 -0.234 9.218 -14.715 1.00 20.00 N ATOM 101 CA THR A 8 -0.921 10.028 -15.761 1.00 20.00 C ATOM 102 C THR A 8 -2.393 9.602 -15.688 1.00 20.00 C ATOM 103 O THR A 8 -3.286 10.426 -15.698 1.00 20.00 O ATOM 104 CB THR A 8 -0.343 9.712 -17.150 1.00 20.00 C ATOM 105 OG1 THR A 8 -0.384 8.298 -17.269 1.00 20.00 O ATOM 106 CG2 THR A 8 1.139 10.089 -17.239 1.00 20.00 C ATOM 0 H THR A 8 -0.617 8.278 -14.614 1.00 20.00 H new ATOM 0 HA THR A 8 -0.793 11.098 -15.600 1.00 20.00 H new ATOM 0 HB THR A 8 -0.904 10.255 -17.910 1.00 20.00 H new ATOM 0 HG1 THR A 8 -0.027 8.033 -18.142 1.00 20.00 H new ATOM 0 HG21 THR A 8 1.516 9.852 -18.234 1.00 20.00 H new ATOM 0 HG22 THR A 8 1.255 11.157 -17.052 1.00 20.00 H new ATOM 0 HG23 THR A 8 1.703 9.527 -16.495 1.00 20.00 H new ATOM 114 N THR A 9 -2.595 8.311 -15.617 1.00 20.00 N ATOM 115 CA THR A 9 -3.975 7.744 -15.530 1.00 20.00 C ATOM 116 C THR A 9 -4.017 6.773 -14.339 1.00 20.00 C ATOM 117 O THR A 9 -3.127 5.970 -14.149 1.00 20.00 O ATOM 118 CB THR A 9 -4.304 7.005 -16.830 1.00 20.00 C ATOM 119 OG1 THR A 9 -3.223 6.105 -17.027 1.00 20.00 O ATOM 120 CG2 THR A 9 -4.242 7.962 -18.029 1.00 20.00 C ATOM 0 H THR A 9 -1.850 7.615 -15.616 1.00 20.00 H new ATOM 0 HA THR A 9 -4.710 8.537 -15.387 1.00 20.00 H new ATOM 0 HB THR A 9 -5.291 6.547 -16.761 1.00 20.00 H new ATOM 0 HG1 THR A 9 -2.863 5.831 -16.158 1.00 20.00 H new ATOM 0 HG21 THR A 9 -4.479 7.417 -18.942 1.00 20.00 H new ATOM 0 HG22 THR A 9 -4.963 8.767 -17.890 1.00 20.00 H new ATOM 0 HG23 THR A 9 -3.239 8.383 -18.107 1.00 20.00 H new ATOM 128 N SER A 10 -5.064 6.866 -13.566 1.00 20.00 N ATOM 129 CA SER A 10 -5.228 5.982 -12.364 1.00 20.00 C ATOM 130 C SER A 10 -5.065 4.474 -12.618 1.00 20.00 C ATOM 131 O SER A 10 -4.791 3.713 -11.710 1.00 20.00 O ATOM 132 CB SER A 10 -6.603 6.235 -11.781 1.00 20.00 C ATOM 133 OG SER A 10 -7.472 5.917 -12.859 1.00 20.00 O ATOM 0 H SER A 10 -5.828 7.526 -13.714 1.00 20.00 H new ATOM 0 HA SER A 10 -4.418 6.245 -11.684 1.00 20.00 H new ATOM 0 HB2 SER A 10 -6.794 5.607 -10.911 1.00 20.00 H new ATOM 0 HB3 SER A 10 -6.721 7.270 -11.460 1.00 20.00 H new ATOM 0 HG SER A 10 -8.402 6.048 -12.579 1.00 20.00 H new ATOM 139 N LYS A 11 -5.229 4.063 -13.843 1.00 20.00 N ATOM 140 CA LYS A 11 -5.090 2.609 -14.160 1.00 20.00 C ATOM 141 C LYS A 11 -3.672 2.102 -13.851 1.00 20.00 C ATOM 142 O LYS A 11 -3.440 0.923 -13.670 1.00 20.00 O ATOM 143 CB LYS A 11 -5.403 2.403 -15.646 1.00 20.00 C ATOM 144 CG LYS A 11 -6.671 3.196 -16.015 1.00 20.00 C ATOM 145 CD LYS A 11 -7.056 2.903 -17.471 1.00 20.00 C ATOM 146 CE LYS A 11 -7.791 1.562 -17.543 1.00 20.00 C ATOM 147 NZ LYS A 11 -9.110 1.679 -16.860 1.00 20.00 N ATOM 0 H LYS A 11 -5.452 4.664 -14.637 1.00 20.00 H new ATOM 0 HA LYS A 11 -5.786 2.043 -13.541 1.00 20.00 H new ATOM 0 HB2 LYS A 11 -4.563 2.735 -16.256 1.00 20.00 H new ATOM 0 HB3 LYS A 11 -5.549 1.343 -15.855 1.00 20.00 H new ATOM 0 HG2 LYS A 11 -7.490 2.922 -15.350 1.00 20.00 H new ATOM 0 HG3 LYS A 11 -6.496 4.264 -15.882 1.00 20.00 H new ATOM 0 HD2 LYS A 11 -7.691 3.700 -17.858 1.00 20.00 H new ATOM 0 HD3 LYS A 11 -6.163 2.875 -18.096 1.00 20.00 H new ATOM 0 HE2 LYS A 11 -7.933 1.269 -18.583 1.00 20.00 H new ATOM 0 HE3 LYS A 11 -7.193 0.782 -17.071 1.00 20.00 H new ATOM 0 HZ1 LYS A 11 -9.785 1.017 -17.293 1.00 20.00 H new ATOM 0 HZ2 LYS A 11 -9.000 1.450 -15.851 1.00 20.00 H new ATOM 0 HZ3 LYS A 11 -9.467 2.651 -16.958 1.00 20.00 H new ATOM 161 N GLU A 12 -2.753 3.025 -13.791 1.00 20.00 N ATOM 162 CA GLU A 12 -1.341 2.665 -13.505 1.00 20.00 C ATOM 163 C GLU A 12 -1.060 2.090 -12.114 1.00 20.00 C ATOM 164 O GLU A 12 -0.447 1.043 -11.993 1.00 20.00 O ATOM 165 CB GLU A 12 -0.500 3.927 -13.723 1.00 20.00 C ATOM 166 CG GLU A 12 0.963 3.655 -13.346 1.00 20.00 C ATOM 167 CD GLU A 12 1.530 2.601 -14.298 1.00 20.00 C ATOM 168 OE1 GLU A 12 1.814 3.002 -15.413 1.00 20.00 O ATOM 169 OE2 GLU A 12 1.646 1.466 -13.863 1.00 20.00 O ATOM 0 H GLU A 12 -2.924 4.021 -13.929 1.00 20.00 H new ATOM 0 HA GLU A 12 -1.083 1.850 -14.182 1.00 20.00 H new ATOM 0 HB2 GLU A 12 -0.563 4.241 -14.765 1.00 20.00 H new ATOM 0 HB3 GLU A 12 -0.894 4.745 -13.120 1.00 20.00 H new ATOM 0 HG2 GLU A 12 1.546 4.574 -13.410 1.00 20.00 H new ATOM 0 HG3 GLU A 12 1.029 3.307 -12.315 1.00 20.00 H new ATOM 176 N CYS A 13 -1.506 2.763 -11.088 1.00 20.00 N ATOM 177 CA CYS A 13 -1.224 2.218 -9.732 1.00 20.00 C ATOM 178 C CYS A 13 -1.749 0.803 -9.572 1.00 20.00 C ATOM 179 O CYS A 13 -1.132 0.011 -8.897 1.00 20.00 O ATOM 180 CB CYS A 13 -1.866 3.077 -8.648 1.00 20.00 C ATOM 181 SG CYS A 13 -2.166 4.824 -8.978 1.00 20.00 S ATOM 0 H CYS A 13 -2.034 3.635 -11.125 1.00 20.00 H new ATOM 0 HA CYS A 13 -0.139 2.221 -9.625 1.00 20.00 H new ATOM 0 HB2 CYS A 13 -2.823 2.622 -8.392 1.00 20.00 H new ATOM 0 HB3 CYS A 13 -1.235 3.014 -7.762 1.00 20.00 H new ATOM 186 N TRP A 14 -2.855 0.493 -10.186 1.00 20.00 N ATOM 187 CA TRP A 14 -3.370 -0.897 -10.022 1.00 20.00 C ATOM 188 C TRP A 14 -2.346 -1.966 -10.369 1.00 20.00 C ATOM 189 O TRP A 14 -1.948 -2.724 -9.509 1.00 20.00 O ATOM 190 CB TRP A 14 -4.593 -1.094 -10.899 1.00 20.00 C ATOM 191 CG TRP A 14 -5.796 -0.514 -10.163 1.00 20.00 C ATOM 192 CD1 TRP A 14 -5.927 0.767 -9.723 1.00 20.00 C ATOM 193 CD2 TRP A 14 -6.903 -1.209 -9.842 1.00 20.00 C ATOM 194 NE1 TRP A 14 -7.117 0.755 -9.158 1.00 20.00 N ATOM 195 CE2 TRP A 14 -7.787 -0.388 -9.176 1.00 20.00 C ATOM 196 CE3 TRP A 14 -7.225 -2.532 -10.074 1.00 20.00 C ATOM 197 CZ2 TRP A 14 -8.999 -0.893 -8.746 1.00 20.00 C ATOM 198 CZ3 TRP A 14 -8.434 -3.036 -9.645 1.00 20.00 C ATOM 199 CH2 TRP A 14 -9.322 -2.216 -8.980 1.00 20.00 C ATOM 0 H TRP A 14 -3.409 1.115 -10.775 1.00 20.00 H new ATOM 0 HA TRP A 14 -3.616 -1.011 -8.966 1.00 20.00 H new ATOM 0 HB2 TRP A 14 -4.458 -0.597 -11.860 1.00 20.00 H new ATOM 0 HB3 TRP A 14 -4.747 -2.153 -11.107 1.00 20.00 H new ATOM 0 HD1 TRP A 14 -5.230 1.587 -9.814 1.00 20.00 H new ATOM 0 HE1 TRP A 14 -7.507 1.592 -8.724 1.00 20.00 H new ATOM 0 HE3 TRP A 14 -6.528 -3.173 -10.593 1.00 20.00 H new ATOM 0 HZ2 TRP A 14 -9.696 -0.252 -8.226 1.00 20.00 H new ATOM 0 HZ3 TRP A 14 -8.685 -4.070 -9.829 1.00 20.00 H new ATOM 0 HH2 TRP A 14 -10.270 -2.608 -8.642 1.00 20.00 H new ATOM 210 N SER A 15 -1.938 -2.004 -11.607 1.00 20.00 N ATOM 211 CA SER A 15 -0.934 -3.038 -11.993 1.00 20.00 C ATOM 212 C SER A 15 0.263 -3.051 -11.041 1.00 20.00 C ATOM 213 O SER A 15 0.668 -4.086 -10.551 1.00 20.00 O ATOM 214 CB SER A 15 -0.432 -2.762 -13.406 1.00 20.00 C ATOM 215 OG SER A 15 0.069 -1.433 -13.345 1.00 20.00 O ATOM 0 H SER A 15 -2.246 -1.381 -12.353 1.00 20.00 H new ATOM 0 HA SER A 15 -1.426 -4.009 -11.942 1.00 20.00 H new ATOM 0 HB2 SER A 15 0.346 -3.468 -13.697 1.00 20.00 H new ATOM 0 HB3 SER A 15 -1.234 -2.852 -14.138 1.00 20.00 H new ATOM 0 HG SER A 15 0.417 -1.174 -14.224 1.00 20.00 H new ATOM 221 N VAL A 16 0.789 -1.884 -10.795 1.00 20.00 N ATOM 222 CA VAL A 16 1.961 -1.793 -9.885 1.00 20.00 C ATOM 223 C VAL A 16 1.709 -2.413 -8.507 1.00 20.00 C ATOM 224 O VAL A 16 2.454 -3.263 -8.060 1.00 20.00 O ATOM 225 CB VAL A 16 2.320 -0.318 -9.746 1.00 20.00 C ATOM 226 CG1 VAL A 16 3.497 -0.175 -8.774 1.00 20.00 C ATOM 227 CG2 VAL A 16 2.749 0.195 -11.123 1.00 20.00 C ATOM 0 H VAL A 16 0.461 -0.998 -11.181 1.00 20.00 H new ATOM 0 HA VAL A 16 2.781 -2.366 -10.318 1.00 20.00 H new ATOM 0 HB VAL A 16 1.467 0.248 -9.372 1.00 20.00 H new ATOM 0 HG11 VAL A 16 3.758 0.878 -8.671 1.00 20.00 H new ATOM 0 HG12 VAL A 16 3.216 -0.576 -7.800 1.00 20.00 H new ATOM 0 HG13 VAL A 16 4.356 -0.725 -9.159 1.00 20.00 H new ATOM 0 HG21 VAL A 16 3.012 1.250 -11.052 1.00 20.00 H new ATOM 0 HG22 VAL A 16 3.613 -0.372 -11.469 1.00 20.00 H new ATOM 0 HG23 VAL A 16 1.928 0.072 -11.829 1.00 20.00 H new ATOM 237 N CYS A 17 0.660 -1.979 -7.863 1.00 20.00 N ATOM 238 CA CYS A 17 0.345 -2.526 -6.519 1.00 20.00 C ATOM 239 C CYS A 17 0.185 -4.031 -6.562 1.00 20.00 C ATOM 240 O CYS A 17 0.716 -4.707 -5.714 1.00 20.00 O ATOM 241 CB CYS A 17 -0.945 -1.900 -6.005 1.00 20.00 C ATOM 242 SG CYS A 17 -1.045 -0.098 -6.128 1.00 20.00 S ATOM 0 H CYS A 17 0.012 -1.272 -8.210 1.00 20.00 H new ATOM 0 HA CYS A 17 1.173 -2.286 -5.852 1.00 20.00 H new ATOM 0 HB2 CYS A 17 -1.781 -2.330 -6.556 1.00 20.00 H new ATOM 0 HB3 CYS A 17 -1.073 -2.182 -4.960 1.00 20.00 H new ATOM 247 N GLN A 18 -0.527 -4.535 -7.529 1.00 20.00 N ATOM 248 CA GLN A 18 -0.700 -6.012 -7.599 1.00 20.00 C ATOM 249 C GLN A 18 0.649 -6.717 -7.652 1.00 20.00 C ATOM 250 O GLN A 18 0.898 -7.637 -6.900 1.00 20.00 O ATOM 251 CB GLN A 18 -1.509 -6.353 -8.842 1.00 20.00 C ATOM 252 CG GLN A 18 -2.910 -5.778 -8.653 1.00 20.00 C ATOM 253 CD GLN A 18 -3.736 -6.023 -9.912 1.00 20.00 C ATOM 254 OE1 GLN A 18 -3.978 -7.143 -10.310 1.00 20.00 O ATOM 255 NE2 GLN A 18 -4.188 -4.987 -10.564 1.00 20.00 N ATOM 0 H GLN A 18 -0.990 -3.999 -8.263 1.00 20.00 H new ATOM 0 HA GLN A 18 -1.223 -6.351 -6.705 1.00 20.00 H new ATOM 0 HB2 GLN A 18 -1.040 -5.933 -9.732 1.00 20.00 H new ATOM 0 HB3 GLN A 18 -1.554 -7.433 -8.985 1.00 20.00 H new ATOM 0 HG2 GLN A 18 -3.392 -6.243 -7.793 1.00 20.00 H new ATOM 0 HG3 GLN A 18 -2.851 -4.709 -8.446 1.00 20.00 H new ATOM 0 HE21 GLN A 18 -3.985 -4.045 -10.229 1.00 20.00 H new ATOM 0 HE22 GLN A 18 -4.745 -5.119 -11.408 1.00 20.00 H new ATOM 264 N ARG A 19 1.491 -6.272 -8.539 1.00 20.00 N ATOM 265 CA ARG A 19 2.830 -6.908 -8.643 1.00 20.00 C ATOM 266 C ARG A 19 3.615 -6.878 -7.330 1.00 20.00 C ATOM 267 O ARG A 19 4.054 -7.898 -6.836 1.00 20.00 O ATOM 268 CB ARG A 19 3.621 -6.186 -9.720 1.00 20.00 C ATOM 269 CG ARG A 19 3.200 -6.734 -11.077 1.00 20.00 C ATOM 270 CD ARG A 19 3.688 -5.775 -12.165 1.00 20.00 C ATOM 271 NE ARG A 19 5.093 -5.376 -11.869 1.00 20.00 N ATOM 272 CZ ARG A 19 6.090 -6.191 -12.085 1.00 20.00 C ATOM 273 NH1 ARG A 19 5.873 -7.385 -12.567 1.00 20.00 N ATOM 274 NH2 ARG A 19 7.294 -5.776 -11.804 1.00 20.00 N ATOM 0 H ARG A 19 1.314 -5.506 -9.188 1.00 20.00 H new ATOM 0 HA ARG A 19 2.679 -7.958 -8.892 1.00 20.00 H new ATOM 0 HB2 ARG A 19 3.436 -5.113 -9.671 1.00 20.00 H new ATOM 0 HB3 ARG A 19 4.690 -6.333 -9.567 1.00 20.00 H new ATOM 0 HG2 ARG A 19 3.622 -7.727 -11.231 1.00 20.00 H new ATOM 0 HG3 ARG A 19 2.116 -6.838 -11.123 1.00 20.00 H new ATOM 0 HD2 ARG A 19 3.631 -6.255 -13.142 1.00 20.00 H new ATOM 0 HD3 ARG A 19 3.047 -4.894 -12.205 1.00 20.00 H new ATOM 0 HE ARG A 19 5.280 -4.448 -11.490 1.00 20.00 H new ATOM 0 HH11 ARG A 19 4.921 -7.685 -12.777 1.00 20.00 H new ATOM 0 HH12 ARG A 19 6.656 -8.018 -12.734 1.00 20.00 H new ATOM 0 HH21 ARG A 19 7.435 -4.839 -11.427 1.00 20.00 H new ATOM 0 HH22 ARG A 19 8.094 -6.389 -11.961 1.00 20.00 H new ATOM 288 N LEU A 20 3.762 -5.699 -6.797 1.00 20.00 N ATOM 289 CA LEU A 20 4.516 -5.535 -5.519 1.00 20.00 C ATOM 290 C LEU A 20 3.849 -6.070 -4.254 1.00 20.00 C ATOM 291 O LEU A 20 4.434 -6.854 -3.533 1.00 20.00 O ATOM 292 CB LEU A 20 4.800 -4.052 -5.310 1.00 20.00 C ATOM 293 CG LEU A 20 6.053 -3.607 -6.073 1.00 20.00 C ATOM 294 CD1 LEU A 20 5.973 -3.984 -7.560 1.00 20.00 C ATOM 295 CD2 LEU A 20 6.138 -2.083 -5.954 1.00 20.00 C ATOM 0 H LEU A 20 3.391 -4.835 -7.192 1.00 20.00 H new ATOM 0 HA LEU A 20 5.412 -6.143 -5.649 1.00 20.00 H new ATOM 0 HB2 LEU A 20 3.943 -3.466 -5.642 1.00 20.00 H new ATOM 0 HB3 LEU A 20 4.930 -3.852 -4.246 1.00 20.00 H new ATOM 0 HG LEU A 20 6.928 -4.101 -5.651 1.00 20.00 H new ATOM 0 HD11 LEU A 20 6.878 -3.653 -8.069 1.00 20.00 H new ATOM 0 HD12 LEU A 20 5.878 -5.066 -7.657 1.00 20.00 H new ATOM 0 HD13 LEU A 20 5.106 -3.502 -8.012 1.00 20.00 H new ATOM 0 HD21 LEU A 20 7.020 -1.725 -6.486 1.00 20.00 H new ATOM 0 HD22 LEU A 20 5.245 -1.634 -6.388 1.00 20.00 H new ATOM 0 HD23 LEU A 20 6.210 -1.804 -4.903 1.00 20.00 H new ATOM 307 N HIS A 21 2.644 -5.637 -4.019 1.00 20.00 N ATOM 308 CA HIS A 21 1.891 -6.077 -2.810 1.00 20.00 C ATOM 309 C HIS A 21 0.622 -6.841 -3.196 1.00 20.00 C ATOM 310 O HIS A 21 0.330 -7.023 -4.360 1.00 20.00 O ATOM 311 CB HIS A 21 1.530 -4.834 -2.007 1.00 20.00 C ATOM 312 CG HIS A 21 2.754 -3.914 -1.983 1.00 20.00 C ATOM 313 ND1 HIS A 21 3.960 -4.300 -1.724 1.00 20.00 N ATOM 314 CD2 HIS A 21 2.873 -2.550 -2.214 1.00 20.00 C ATOM 315 CE1 HIS A 21 4.764 -3.288 -1.785 1.00 20.00 C ATOM 316 NE2 HIS A 21 4.133 -2.180 -2.086 1.00 20.00 N ATOM 0 H HIS A 21 2.140 -4.987 -4.622 1.00 20.00 H new ATOM 0 HA HIS A 21 2.510 -6.752 -2.219 1.00 20.00 H new ATOM 0 HB2 HIS A 21 0.678 -4.324 -2.457 1.00 20.00 H new ATOM 0 HB3 HIS A 21 1.238 -5.107 -0.993 1.00 20.00 H new ATOM 0 HD2 HIS A 21 2.055 -1.890 -2.462 1.00 20.00 H new ATOM 0 HE1 HIS A 21 5.828 -3.349 -1.609 1.00 20.00 H new ATOM 0 HE2 HIS A 21 4.526 -1.245 -2.196 1.00 20.00 H new ATOM 324 N ASN A 22 -0.100 -7.263 -2.194 1.00 20.00 N ATOM 325 CA ASN A 22 -1.361 -8.022 -2.436 1.00 20.00 C ATOM 326 C ASN A 22 -2.584 -7.148 -2.171 1.00 20.00 C ATOM 327 O ASN A 22 -3.265 -7.307 -1.179 1.00 20.00 O ATOM 328 CB ASN A 22 -1.374 -9.234 -1.518 1.00 20.00 C ATOM 329 CG ASN A 22 -0.193 -10.122 -1.906 1.00 20.00 C ATOM 330 OD1 ASN A 22 -0.309 -11.016 -2.719 1.00 20.00 O ATOM 331 ND2 ASN A 22 0.960 -9.900 -1.341 1.00 20.00 N ATOM 0 H ASN A 22 0.131 -7.114 -1.212 1.00 20.00 H new ATOM 0 HA ASN A 22 -1.401 -8.337 -3.479 1.00 20.00 H new ATOM 0 HB2 ASN A 22 -1.294 -8.925 -0.476 1.00 20.00 H new ATOM 0 HB3 ASN A 22 -2.312 -9.780 -1.618 1.00 20.00 H new ATOM 0 HD21 ASN A 22 1.766 -10.477 -1.582 1.00 20.00 H new ATOM 0 HD22 ASN A 22 1.057 -9.149 -0.658 1.00 20.00 H new ATOM 338 N THR A 23 -2.823 -6.245 -3.083 1.00 20.00 N ATOM 339 CA THR A 23 -3.991 -5.327 -2.946 1.00 20.00 C ATOM 340 C THR A 23 -4.725 -5.299 -4.281 1.00 20.00 C ATOM 341 O THR A 23 -4.650 -6.232 -5.056 1.00 20.00 O ATOM 342 CB THR A 23 -3.513 -3.912 -2.611 1.00 20.00 C ATOM 343 OG1 THR A 23 -2.709 -3.546 -3.722 1.00 20.00 O ATOM 344 CG2 THR A 23 -2.543 -3.909 -1.451 1.00 20.00 C ATOM 0 H THR A 23 -2.258 -6.103 -3.920 1.00 20.00 H new ATOM 0 HA THR A 23 -4.645 -5.676 -2.147 1.00 20.00 H new ATOM 0 HB THR A 23 -4.370 -3.276 -2.387 1.00 20.00 H new ATOM 0 HG1 THR A 23 -2.987 -2.666 -4.052 1.00 20.00 H new ATOM 0 HG21 THR A 23 -2.227 -2.887 -1.244 1.00 20.00 H new ATOM 0 HG22 THR A 23 -3.030 -4.324 -0.569 1.00 20.00 H new ATOM 0 HG23 THR A 23 -1.672 -4.514 -1.703 1.00 20.00 H new ATOM 352 N SER A 24 -5.413 -4.219 -4.507 1.00 20.00 N ATOM 353 CA SER A 24 -6.173 -4.075 -5.779 1.00 20.00 C ATOM 354 C SER A 24 -6.572 -2.611 -5.931 1.00 20.00 C ATOM 355 O SER A 24 -6.431 -2.022 -6.983 1.00 20.00 O ATOM 356 CB SER A 24 -7.412 -4.983 -5.712 1.00 20.00 C ATOM 357 OG SER A 24 -8.114 -4.543 -4.557 1.00 20.00 O ATOM 0 H SER A 24 -5.483 -3.428 -3.867 1.00 20.00 H new ATOM 0 HA SER A 24 -5.572 -4.369 -6.640 1.00 20.00 H new ATOM 0 HB2 SER A 24 -8.024 -4.886 -6.609 1.00 20.00 H new ATOM 0 HB3 SER A 24 -7.131 -6.033 -5.630 1.00 20.00 H new ATOM 0 HG SER A 24 -8.927 -5.078 -4.445 1.00 20.00 H new ATOM 363 N ARG A 25 -7.062 -2.068 -4.852 1.00 20.00 N ATOM 364 CA ARG A 25 -7.494 -0.645 -4.848 1.00 20.00 C ATOM 365 C ARG A 25 -6.305 0.303 -4.925 1.00 20.00 C ATOM 366 O ARG A 25 -5.283 0.094 -4.303 1.00 20.00 O ATOM 367 CB ARG A 25 -8.278 -0.412 -3.575 1.00 20.00 C ATOM 368 CG ARG A 25 -9.632 -1.093 -3.750 1.00 20.00 C ATOM 369 CD ARG A 25 -10.285 -1.252 -2.388 1.00 20.00 C ATOM 370 NE ARG A 25 -10.318 0.070 -1.710 1.00 20.00 N ATOM 371 CZ ARG A 25 -10.863 0.162 -0.528 1.00 20.00 C ATOM 372 NH1 ARG A 25 -11.362 -0.909 0.029 1.00 20.00 N ATOM 373 NH2 ARG A 25 -10.887 1.324 0.064 1.00 20.00 N ATOM 0 H ARG A 25 -7.182 -2.555 -3.964 1.00 20.00 H new ATOM 0 HA ARG A 25 -8.110 -0.444 -5.725 1.00 20.00 H new ATOM 0 HB2 ARG A 25 -7.748 -0.823 -2.716 1.00 20.00 H new ATOM 0 HB3 ARG A 25 -8.405 0.655 -3.391 1.00 20.00 H new ATOM 0 HG2 ARG A 25 -10.269 -0.500 -4.406 1.00 20.00 H new ATOM 0 HG3 ARG A 25 -9.505 -2.067 -4.223 1.00 20.00 H new ATOM 0 HD2 ARG A 25 -11.296 -1.644 -2.499 1.00 20.00 H new ATOM 0 HD3 ARG A 25 -9.729 -1.970 -1.785 1.00 20.00 H new ATOM 0 HE ARG A 25 -9.920 0.893 -2.162 1.00 20.00 H new ATOM 0 HH11 ARG A 25 -11.323 -1.803 -0.460 1.00 20.00 H new ATOM 0 HH12 ARG A 25 -11.791 -0.851 0.953 1.00 20.00 H new ATOM 0 HH21 ARG A 25 -10.484 2.140 -0.397 1.00 20.00 H new ATOM 0 HH22 ARG A 25 -11.308 1.417 0.988 1.00 20.00 H new ATOM 387 N GLY A 26 -6.480 1.338 -5.696 1.00 20.00 N ATOM 388 CA GLY A 26 -5.380 2.325 -5.840 1.00 20.00 C ATOM 389 C GLY A 26 -5.870 3.542 -6.622 1.00 20.00 C ATOM 390 O GLY A 26 -6.867 3.485 -7.312 1.00 20.00 O ATOM 0 H GLY A 26 -7.327 1.541 -6.227 1.00 20.00 H new ATOM 0 HA2 GLY A 26 -5.025 2.633 -4.856 1.00 20.00 H new ATOM 0 HA3 GLY A 26 -4.535 1.868 -6.355 1.00 20.00 H new ATOM 394 N LYS A 27 -5.134 4.608 -6.480 1.00 20.00 N ATOM 395 CA LYS A 27 -5.480 5.877 -7.177 1.00 20.00 C ATOM 396 C LYS A 27 -4.207 6.714 -7.233 1.00 20.00 C ATOM 397 O LYS A 27 -3.168 6.214 -6.864 1.00 20.00 O ATOM 398 CB LYS A 27 -6.596 6.598 -6.386 1.00 20.00 C ATOM 399 CG LYS A 27 -6.408 6.479 -4.856 1.00 20.00 C ATOM 400 CD LYS A 27 -7.548 7.292 -4.214 1.00 20.00 C ATOM 401 CE LYS A 27 -7.697 6.970 -2.719 1.00 20.00 C ATOM 402 NZ LYS A 27 -8.811 7.782 -2.152 1.00 20.00 N ATOM 0 H LYS A 27 -4.295 4.654 -5.902 1.00 20.00 H new ATOM 0 HA LYS A 27 -5.850 5.703 -8.187 1.00 20.00 H new ATOM 0 HB2 LYS A 27 -6.613 7.651 -6.666 1.00 20.00 H new ATOM 0 HB3 LYS A 27 -7.563 6.179 -6.664 1.00 20.00 H new ATOM 0 HG2 LYS A 27 -6.448 5.437 -4.540 1.00 20.00 H new ATOM 0 HG3 LYS A 27 -5.436 6.867 -4.553 1.00 20.00 H new ATOM 0 HD2 LYS A 27 -7.353 8.357 -4.340 1.00 20.00 H new ATOM 0 HD3 LYS A 27 -8.484 7.077 -4.729 1.00 20.00 H new ATOM 0 HE2 LYS A 27 -7.899 5.908 -2.582 1.00 20.00 H new ATOM 0 HE3 LYS A 27 -6.768 7.188 -2.193 1.00 20.00 H new ATOM 0 HZ1 LYS A 27 -8.916 7.568 -1.140 1.00 20.00 H new ATOM 0 HZ2 LYS A 27 -8.599 8.793 -2.272 1.00 20.00 H new ATOM 0 HZ3 LYS A 27 -9.696 7.552 -2.648 1.00 20.00 H new ATOM 416 N CYS A 28 -4.267 7.941 -7.676 1.00 20.00 N ATOM 417 CA CYS A 28 -2.992 8.721 -7.712 1.00 20.00 C ATOM 418 C CYS A 28 -3.175 10.199 -7.365 1.00 20.00 C ATOM 419 O CYS A 28 -4.214 10.787 -7.587 1.00 20.00 O ATOM 420 CB CYS A 28 -2.385 8.590 -9.114 1.00 20.00 C ATOM 421 SG CYS A 28 -0.821 9.440 -9.436 1.00 20.00 S ATOM 0 H CYS A 28 -5.104 8.423 -8.002 1.00 20.00 H new ATOM 0 HA CYS A 28 -2.330 8.308 -6.951 1.00 20.00 H new ATOM 0 HB2 CYS A 28 -2.238 7.529 -9.318 1.00 20.00 H new ATOM 0 HB3 CYS A 28 -3.119 8.955 -9.833 1.00 20.00 H new ATOM 426 N MET A 29 -2.118 10.745 -6.822 1.00 20.00 N ATOM 427 CA MET A 29 -2.076 12.172 -6.407 1.00 20.00 C ATOM 428 C MET A 29 -1.056 12.795 -7.349 1.00 20.00 C ATOM 429 O MET A 29 -0.164 12.100 -7.806 1.00 20.00 O ATOM 430 CB MET A 29 -1.590 12.276 -4.970 1.00 20.00 C ATOM 431 CG MET A 29 -2.507 11.443 -4.066 1.00 20.00 C ATOM 432 SD MET A 29 -2.123 11.411 -2.298 1.00 20.00 S ATOM 433 CE MET A 29 -3.268 12.716 -1.786 1.00 20.00 C ATOM 0 H MET A 29 -1.252 10.237 -6.644 1.00 20.00 H new ATOM 0 HA MET A 29 -3.049 12.660 -6.455 1.00 20.00 H new ATOM 0 HB2 MET A 29 -0.563 11.919 -4.894 1.00 20.00 H new ATOM 0 HB3 MET A 29 -1.590 13.317 -4.648 1.00 20.00 H new ATOM 0 HG2 MET A 29 -3.525 11.815 -4.183 1.00 20.00 H new ATOM 0 HG3 MET A 29 -2.499 10.416 -4.432 1.00 20.00 H new ATOM 0 HE1 MET A 29 -3.193 12.863 -0.709 1.00 20.00 H new ATOM 0 HE2 MET A 29 -3.014 13.644 -2.298 1.00 20.00 H new ATOM 0 HE3 MET A 29 -4.287 12.427 -2.043 1.00 20.00 H new ATOM 443 N ASN A 30 -1.212 14.073 -7.584 1.00 20.00 N ATOM 444 CA ASN A 30 -0.290 14.812 -8.497 1.00 20.00 C ATOM 445 C ASN A 30 1.171 14.434 -8.267 1.00 20.00 C ATOM 446 O ASN A 30 1.966 14.443 -9.186 1.00 20.00 O ATOM 447 CB ASN A 30 -0.442 16.320 -8.269 1.00 20.00 C ATOM 448 CG ASN A 30 -1.869 16.775 -8.584 1.00 20.00 C ATOM 449 OD1 ASN A 30 -2.827 16.356 -7.964 1.00 20.00 O ATOM 450 ND2 ASN A 30 -2.051 17.640 -9.543 1.00 20.00 N ATOM 0 H ASN A 30 -1.952 14.644 -7.175 1.00 20.00 H new ATOM 0 HA ASN A 30 -0.560 14.541 -9.518 1.00 20.00 H new ATOM 0 HB2 ASN A 30 -0.198 16.563 -7.235 1.00 20.00 H new ATOM 0 HB3 ASN A 30 0.265 16.861 -8.899 1.00 20.00 H new ATOM 0 HD21 ASN A 30 -2.993 17.961 -9.769 1.00 20.00 H new ATOM 0 HD22 ASN A 30 -1.252 17.996 -10.067 1.00 20.00 H new ATOM 457 N LYS A 31 1.497 14.108 -7.051 1.00 20.00 N ATOM 458 CA LYS A 31 2.901 13.729 -6.765 1.00 20.00 C ATOM 459 C LYS A 31 3.254 12.325 -7.268 1.00 20.00 C ATOM 460 O LYS A 31 4.259 12.155 -7.929 1.00 20.00 O ATOM 461 CB LYS A 31 3.127 13.804 -5.256 1.00 20.00 C ATOM 462 CG LYS A 31 3.234 15.276 -4.845 1.00 20.00 C ATOM 463 CD LYS A 31 3.198 15.371 -3.317 1.00 20.00 C ATOM 464 CE LYS A 31 3.544 16.803 -2.884 1.00 20.00 C ATOM 465 NZ LYS A 31 4.992 17.073 -3.118 1.00 20.00 N ATOM 0 H LYS A 31 0.861 14.088 -6.254 1.00 20.00 H new ATOM 0 HA LYS A 31 3.549 14.425 -7.297 1.00 20.00 H new ATOM 0 HB2 LYS A 31 2.304 13.323 -4.727 1.00 20.00 H new ATOM 0 HB3 LYS A 31 4.037 13.269 -4.984 1.00 20.00 H new ATOM 0 HG2 LYS A 31 4.159 15.707 -5.227 1.00 20.00 H new ATOM 0 HG3 LYS A 31 2.413 15.848 -5.277 1.00 20.00 H new ATOM 0 HD2 LYS A 31 2.209 15.097 -2.948 1.00 20.00 H new ATOM 0 HD3 LYS A 31 3.907 14.667 -2.882 1.00 20.00 H new ATOM 0 HE2 LYS A 31 2.938 17.517 -3.442 1.00 20.00 H new ATOM 0 HE3 LYS A 31 3.306 16.940 -1.829 1.00 20.00 H new ATOM 0 HZ1 LYS A 31 5.294 17.879 -2.534 1.00 20.00 H new ATOM 0 HZ2 LYS A 31 5.548 16.232 -2.861 1.00 20.00 H new ATOM 0 HZ3 LYS A 31 5.146 17.296 -4.122 1.00 20.00 H new ATOM 479 N LYS A 32 2.432 11.356 -6.957 1.00 20.00 N ATOM 480 CA LYS A 32 2.731 9.958 -7.412 1.00 20.00 C ATOM 481 C LYS A 32 1.499 9.051 -7.314 1.00 20.00 C ATOM 482 O LYS A 32 0.450 9.475 -6.878 1.00 20.00 O ATOM 483 CB LYS A 32 3.882 9.386 -6.551 1.00 20.00 C ATOM 484 CG LYS A 32 5.212 9.361 -7.365 1.00 20.00 C ATOM 485 CD LYS A 32 6.331 10.086 -6.613 1.00 20.00 C ATOM 486 CE LYS A 32 6.546 9.425 -5.254 1.00 20.00 C ATOM 487 NZ LYS A 32 7.908 9.755 -4.754 1.00 20.00 N ATOM 0 H LYS A 32 1.575 11.466 -6.414 1.00 20.00 H new ATOM 0 HA LYS A 32 3.025 9.992 -8.461 1.00 20.00 H new ATOM 0 HB2 LYS A 32 4.009 9.992 -5.654 1.00 20.00 H new ATOM 0 HB3 LYS A 32 3.631 8.378 -6.222 1.00 20.00 H new ATOM 0 HG2 LYS A 32 5.507 8.329 -7.555 1.00 20.00 H new ATOM 0 HG3 LYS A 32 5.057 9.832 -8.336 1.00 20.00 H new ATOM 0 HD2 LYS A 32 7.253 10.055 -7.194 1.00 20.00 H new ATOM 0 HD3 LYS A 32 6.073 11.137 -6.481 1.00 20.00 H new ATOM 0 HE2 LYS A 32 5.793 9.771 -4.546 1.00 20.00 H new ATOM 0 HE3 LYS A 32 6.430 8.345 -5.340 1.00 20.00 H new ATOM 0 HZ1 LYS A 32 8.056 9.305 -3.828 1.00 20.00 H new ATOM 0 HZ2 LYS A 32 8.619 9.404 -5.427 1.00 20.00 H new ATOM 0 HZ3 LYS A 32 8.002 10.786 -4.657 1.00 20.00 H new ATOM 501 N CYS A 33 1.651 7.818 -7.715 1.00 20.00 N ATOM 502 CA CYS A 33 0.513 6.854 -7.669 1.00 20.00 C ATOM 503 C CYS A 33 0.549 6.300 -6.230 1.00 20.00 C ATOM 504 O CYS A 33 1.611 6.233 -5.643 1.00 20.00 O ATOM 505 CB CYS A 33 0.783 5.767 -8.714 1.00 20.00 C ATOM 506 SG CYS A 33 -0.485 5.368 -9.941 1.00 20.00 S ATOM 0 H CYS A 33 2.524 7.433 -8.076 1.00 20.00 H new ATOM 0 HA CYS A 33 -0.464 7.283 -7.892 1.00 20.00 H new ATOM 0 HB2 CYS A 33 1.683 6.054 -9.258 1.00 20.00 H new ATOM 0 HB3 CYS A 33 1.016 4.848 -8.176 1.00 20.00 H new ATOM 511 N ARG A 34 -0.574 5.916 -5.680 1.00 20.00 N ATOM 512 CA ARG A 34 -0.563 5.383 -4.286 1.00 20.00 C ATOM 513 C ARG A 34 -1.567 4.238 -4.189 1.00 20.00 C ATOM 514 O ARG A 34 -2.641 4.313 -4.751 1.00 20.00 O ATOM 515 CB ARG A 34 -0.944 6.519 -3.353 1.00 20.00 C ATOM 516 CG ARG A 34 -0.866 6.065 -1.892 1.00 20.00 C ATOM 517 CD ARG A 34 -1.248 7.275 -1.056 1.00 20.00 C ATOM 518 NE ARG A 34 -1.162 6.935 0.388 1.00 20.00 N ATOM 519 CZ ARG A 34 -1.492 7.850 1.256 1.00 20.00 C ATOM 520 NH1 ARG A 34 -1.879 9.020 0.825 1.00 20.00 N ATOM 521 NH2 ARG A 34 -1.424 7.577 2.528 1.00 20.00 N ATOM 0 H ARG A 34 -1.489 5.948 -6.130 1.00 20.00 H new ATOM 0 HA ARG A 34 0.421 5.002 -4.011 1.00 20.00 H new ATOM 0 HB2 ARG A 34 -0.278 7.367 -3.512 1.00 20.00 H new ATOM 0 HB3 ARG A 34 -1.954 6.860 -3.580 1.00 20.00 H new ATOM 0 HG2 ARG A 34 -1.544 5.232 -1.706 1.00 20.00 H new ATOM 0 HG3 ARG A 34 0.138 5.720 -1.644 1.00 20.00 H new ATOM 0 HD2 ARG A 34 -0.585 8.110 -1.283 1.00 20.00 H new ATOM 0 HD3 ARG A 34 -2.260 7.595 -1.304 1.00 20.00 H new ATOM 0 HE ARG A 34 -0.853 6.011 0.692 1.00 20.00 H new ATOM 0 HH11 ARG A 34 -1.920 9.207 -0.177 1.00 20.00 H new ATOM 0 HH12 ARG A 34 -2.141 9.748 1.490 1.00 20.00 H new ATOM 0 HH21 ARG A 34 -1.115 6.655 2.836 1.00 20.00 H new ATOM 0 HH22 ARG A 34 -1.680 8.285 3.216 1.00 20.00 H new ATOM 535 N CYS A 35 -1.188 3.214 -3.470 1.00 20.00 N ATOM 536 CA CYS A 35 -2.079 2.030 -3.305 1.00 20.00 C ATOM 537 C CYS A 35 -2.870 2.118 -2.005 1.00 20.00 C ATOM 538 O CYS A 35 -2.488 2.816 -1.086 1.00 20.00 O ATOM 539 CB CYS A 35 -1.245 0.764 -3.268 1.00 20.00 C ATOM 540 SG CYS A 35 0.016 0.573 -4.551 1.00 20.00 S ATOM 0 H CYS A 35 -0.292 3.148 -2.987 1.00 20.00 H new ATOM 0 HA CYS A 35 -2.770 2.011 -4.148 1.00 20.00 H new ATOM 0 HB2 CYS A 35 -0.751 0.712 -2.298 1.00 20.00 H new ATOM 0 HB3 CYS A 35 -1.921 -0.089 -3.328 1.00 20.00 H new