USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 271 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 23 ASN : amide:sc= -0.157 K(o=-0.16,f=-13!) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl -151:sc= 0 (180deg=-0.0146) USER MOD Single : A 13 SER OG : rot 180:sc= 0.479 USER MOD Single : A 15 SER OG : rot 160:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0.479 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -1.64 K(o=-1.6,f=-0.45) USER MOD Single : A 27 ASN : amide:sc= -0.102 X(o=-0.1,f=-0.1) USER MOD Single : A 29 SER OG : rot 180:sc= 0.0546 USER MOD Single : A 30 GLN : amide:sc=-0.00513 K(o=-0.0051,f=-0.54) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N LYS A 3 -10.785 4.639 -4.861 1.00 1.00 N ATOM 22 CA LYS A 3 -9.960 5.063 -3.736 1.00 1.00 C ATOM 23 C LYS A 3 -9.617 3.787 -2.970 1.00 1.00 C ATOM 24 O LYS A 3 -10.431 2.861 -2.889 1.00 1.00 O ATOM 25 CB LYS A 3 -10.635 6.138 -2.867 1.00 1.00 C ATOM 26 CG LYS A 3 -9.753 6.494 -1.656 1.00 1.00 C ATOM 27 CD LYS A 3 -10.190 7.772 -0.936 1.00 1.00 C ATOM 28 CE LYS A 3 -9.503 8.987 -1.566 1.00 1.00 C ATOM 29 NZ LYS A 3 -9.852 10.252 -0.893 1.00 1.00 N ATOM 0 HA LYS A 3 -9.053 5.560 -4.079 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -10.820 7.031 -3.464 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -11.605 5.778 -2.523 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -9.769 5.665 -0.949 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -8.722 6.609 -1.989 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -11.273 7.883 -0.998 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -9.937 7.708 0.122 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -8.423 8.847 -1.530 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -9.781 9.051 -2.618 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -9.360 11.041 -1.359 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -10.879 10.403 -0.949 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -9.563 10.206 0.105 1.00 1.00 H new ATOM 43 N LEU A 4 -8.378 3.753 -2.494 1.00 1.00 N ATOM 44 CA LEU A 4 -7.704 2.607 -1.907 1.00 1.00 C ATOM 45 C LEU A 4 -8.666 1.909 -0.914 1.00 1.00 C ATOM 46 O LEU A 4 -9.145 2.592 -0.006 1.00 1.00 O ATOM 47 CB LEU A 4 -6.374 3.135 -1.309 1.00 1.00 C ATOM 48 CG LEU A 4 -5.153 2.298 -1.709 1.00 1.00 C ATOM 49 CD1 LEU A 4 -3.829 3.035 -1.522 1.00 1.00 C ATOM 50 CD2 LEU A 4 -5.016 1.028 -0.905 1.00 1.00 C ATOM 0 H LEU A 4 -7.781 4.580 -2.510 1.00 1.00 H new ATOM 0 HA LEU A 4 -7.443 1.828 -2.623 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -6.222 4.165 -1.633 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -6.454 3.151 -0.222 1.00 1.00 H new ATOM 0 HG LEU A 4 -5.339 2.083 -2.761 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -3.006 2.387 -1.823 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -3.824 3.936 -2.135 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -3.710 3.309 -0.474 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -4.133 0.481 -1.236 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -4.914 1.275 0.152 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -5.902 0.409 -1.049 1.00 1.00 H new ATOM 62 N PRO A 5 -9.040 0.625 -1.102 1.00 1.00 N ATOM 63 CA PRO A 5 -9.995 -0.082 -0.245 1.00 1.00 C ATOM 64 C PRO A 5 -9.349 -0.568 1.052 1.00 1.00 C ATOM 65 O PRO A 5 -8.128 -0.564 1.134 1.00 1.00 O ATOM 66 CB PRO A 5 -10.441 -1.301 -1.047 1.00 1.00 C ATOM 67 CG PRO A 5 -9.384 -1.531 -2.123 1.00 1.00 C ATOM 68 CD PRO A 5 -8.543 -0.256 -2.140 1.00 1.00 C ATOM 0 HA PRO A 5 -10.814 0.582 0.029 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -10.533 -2.175 -0.403 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -11.420 -1.131 -1.496 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -8.772 -2.403 -1.893 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -9.844 -1.712 -3.094 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -7.492 -0.491 -1.969 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -8.607 0.229 -3.114 1.00 1.00 H new ATOM 76 N PRO A 6 -10.096 -1.097 2.032 1.00 1.00 N ATOM 77 CA PRO A 6 -9.487 -1.859 3.113 1.00 1.00 C ATOM 78 C PRO A 6 -8.956 -3.204 2.576 1.00 1.00 C ATOM 79 O PRO A 6 -9.307 -3.634 1.473 1.00 1.00 O ATOM 80 CB PRO A 6 -10.608 -2.026 4.135 1.00 1.00 C ATOM 81 CG PRO A 6 -11.853 -2.124 3.257 1.00 1.00 C ATOM 82 CD PRO A 6 -11.547 -1.161 2.109 1.00 1.00 C ATOM 0 HA PRO A 6 -8.623 -1.370 3.563 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -10.471 -2.920 4.744 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -10.661 -1.179 4.819 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -12.014 -3.141 2.898 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -12.752 -1.832 3.799 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -11.974 -1.519 1.172 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -11.974 -0.176 2.299 1.00 1.00 H new ATOM 90 N GLY A 7 -8.076 -3.863 3.329 1.00 1.00 N ATOM 91 CA GLY A 7 -7.416 -5.106 2.938 1.00 1.00 C ATOM 92 C GLY A 7 -5.928 -4.915 2.633 1.00 1.00 C ATOM 93 O GLY A 7 -5.400 -5.570 1.734 1.00 1.00 O ATOM 0 H GLY A 7 -7.795 -3.537 4.254 1.00 1.00 H new ATOM 0 HA2 GLY A 7 -7.528 -5.839 3.737 1.00 1.00 H new ATOM 0 HA3 GLY A 7 -7.913 -5.515 2.059 1.00 1.00 H new ATOM 97 N TRP A 8 -5.246 -3.992 3.317 1.00 1.00 N ATOM 98 CA TRP A 8 -3.925 -3.507 2.939 1.00 1.00 C ATOM 99 C TRP A 8 -2.991 -3.391 4.137 1.00 1.00 C ATOM 100 O TRP A 8 -3.429 -3.305 5.288 1.00 1.00 O ATOM 101 CB TRP A 8 -4.117 -2.143 2.281 1.00 1.00 C ATOM 102 CG TRP A 8 -4.774 -2.194 0.939 1.00 1.00 C ATOM 103 CD1 TRP A 8 -6.084 -2.407 0.690 1.00 1.00 C ATOM 104 CD2 TRP A 8 -4.175 -1.979 -0.364 1.00 1.00 C ATOM 105 NE1 TRP A 8 -6.340 -2.298 -0.646 1.00 1.00 N ATOM 106 CE2 TRP A 8 -5.199 -2.031 -1.350 1.00 1.00 C ATOM 107 CE3 TRP A 8 -2.883 -1.656 -0.814 1.00 1.00 C ATOM 108 CZ2 TRP A 8 -4.960 -1.757 -2.694 1.00 1.00 C ATOM 109 CZ3 TRP A 8 -2.611 -1.495 -2.189 1.00 1.00 C ATOM 110 CH2 TRP A 8 -3.647 -1.540 -3.135 1.00 1.00 C ATOM 0 H TRP A 8 -5.608 -3.555 4.165 1.00 1.00 H new ATOM 0 HA TRP A 8 -3.458 -4.216 2.255 1.00 1.00 H new ATOM 0 HB2 TRP A 8 -4.715 -1.515 2.942 1.00 1.00 H new ATOM 0 HB3 TRP A 8 -3.144 -1.662 2.178 1.00 1.00 H new ATOM 0 HD1 TRP A 8 -6.825 -2.632 1.443 1.00 1.00 H new ATOM 0 HE1 TRP A 8 -7.264 -2.402 -1.065 1.00 1.00 H new ATOM 0 HE3 TRP A 8 -2.086 -1.529 -0.096 1.00 1.00 H new ATOM 0 HZ2 TRP A 8 -5.782 -1.712 -3.393 1.00 1.00 H new ATOM 0 HZ3 TRP A 8 -1.595 -1.335 -2.517 1.00 1.00 H new ATOM 0 HH2 TRP A 8 -3.436 -1.410 -4.186 1.00 1.00 H new ATOM 121 N GLU A 9 -1.693 -3.352 3.850 1.00 1.00 N ATOM 122 CA GLU A 9 -0.604 -3.400 4.805 1.00 1.00 C ATOM 123 C GLU A 9 0.520 -2.529 4.269 1.00 1.00 C ATOM 124 O GLU A 9 1.028 -2.724 3.167 1.00 1.00 O ATOM 125 CB GLU A 9 -0.226 -4.887 4.979 1.00 1.00 C ATOM 126 CG GLU A 9 0.894 -5.178 5.979 1.00 1.00 C ATOM 127 CD GLU A 9 1.143 -6.687 6.104 1.00 1.00 C ATOM 128 OE1 GLU A 9 0.349 -7.395 6.771 1.00 1.00 O ATOM 129 OE2 GLU A 9 2.162 -7.201 5.584 1.00 1.00 O ATOM 0 H GLU A 9 -1.360 -3.282 2.888 1.00 1.00 H new ATOM 0 HA GLU A 9 -0.859 -3.009 5.790 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -1.116 -5.434 5.290 1.00 1.00 H new ATOM 0 HB3 GLU A 9 0.069 -5.283 4.007 1.00 1.00 H new ATOM 0 HG2 GLU A 9 1.810 -4.680 5.660 1.00 1.00 H new ATOM 0 HG3 GLU A 9 0.631 -4.767 6.954 1.00 1.00 H new ATOM 136 N LYS A 10 0.834 -1.485 5.031 1.00 1.00 N ATOM 137 CA LYS A 10 1.850 -0.499 4.713 1.00 1.00 C ATOM 138 C LYS A 10 3.198 -1.190 4.765 1.00 1.00 C ATOM 139 O LYS A 10 3.677 -1.535 5.850 1.00 1.00 O ATOM 140 CB LYS A 10 1.735 0.667 5.691 1.00 1.00 C ATOM 141 CG LYS A 10 0.476 1.476 5.373 1.00 1.00 C ATOM 142 CD LYS A 10 -0.865 0.964 5.901 1.00 1.00 C ATOM 143 CE LYS A 10 -1.794 2.128 6.262 1.00 1.00 C ATOM 144 NZ LYS A 10 -1.486 2.721 7.581 1.00 1.00 N ATOM 0 H LYS A 10 0.368 -1.300 5.919 1.00 1.00 H new ATOM 0 HA LYS A 10 1.723 -0.084 3.713 1.00 1.00 H new ATOM 0 HB2 LYS A 10 1.692 0.294 6.714 1.00 1.00 H new ATOM 0 HB3 LYS A 10 2.617 1.304 5.620 1.00 1.00 H new ATOM 0 HG2 LYS A 10 0.622 2.485 5.759 1.00 1.00 H new ATOM 0 HG3 LYS A 10 0.398 1.558 4.289 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -1.340 0.335 5.148 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -0.700 0.340 6.779 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -1.717 2.899 5.495 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -2.826 1.777 6.259 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -2.145 3.503 7.773 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -1.585 1.996 8.320 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -0.511 3.083 7.580 1.00 1.00 H new ATOM 158 N ARG A 11 3.762 -1.454 3.595 1.00 1.00 N ATOM 159 CA ARG A 11 5.083 -2.026 3.441 1.00 1.00 C ATOM 160 C ARG A 11 6.032 -0.870 3.229 1.00 1.00 C ATOM 161 O ARG A 11 5.611 0.271 3.064 1.00 1.00 O ATOM 162 CB ARG A 11 5.102 -2.978 2.234 1.00 1.00 C ATOM 163 CG ARG A 11 4.677 -4.386 2.645 1.00 1.00 C ATOM 164 CD ARG A 11 4.998 -5.337 1.495 1.00 1.00 C ATOM 165 NE ARG A 11 4.554 -6.710 1.758 1.00 1.00 N ATOM 166 CZ ARG A 11 4.603 -7.704 0.865 1.00 1.00 C ATOM 167 NH1 ARG A 11 4.877 -7.454 -0.412 1.00 1.00 N ATOM 168 NH2 ARG A 11 4.405 -8.950 1.262 1.00 1.00 N ATOM 0 H ARG A 11 3.297 -1.270 2.706 1.00 1.00 H new ATOM 0 HA ARG A 11 5.374 -2.605 4.317 1.00 1.00 H new ATOM 0 HB2 ARG A 11 4.433 -2.603 1.459 1.00 1.00 H new ATOM 0 HB3 ARG A 11 6.103 -3.007 1.804 1.00 1.00 H new ATOM 0 HG2 ARG A 11 5.202 -4.693 3.549 1.00 1.00 H new ATOM 0 HG3 ARG A 11 3.611 -4.410 2.872 1.00 1.00 H new ATOM 0 HD2 ARG A 11 4.522 -4.973 0.584 1.00 1.00 H new ATOM 0 HD3 ARG A 11 6.073 -5.335 1.316 1.00 1.00 H new ATOM 0 HE ARG A 11 4.183 -6.921 2.684 1.00 1.00 H new ATOM 0 HH11 ARG A 11 5.052 -6.497 -0.718 1.00 1.00 H new ATOM 0 HH12 ARG A 11 4.912 -8.219 -1.085 1.00 1.00 H new ATOM 0 HH21 ARG A 11 4.216 -9.148 2.245 1.00 1.00 H new ATOM 0 HH22 ARG A 11 4.441 -9.713 0.586 1.00 1.00 H new ATOM 182 N MET A 12 7.319 -1.172 3.161 1.00 1.00 N ATOM 183 CA MET A 12 8.321 -0.234 2.712 1.00 1.00 C ATOM 184 C MET A 12 8.981 -0.834 1.477 1.00 1.00 C ATOM 185 O MET A 12 8.815 -2.022 1.180 1.00 1.00 O ATOM 186 CB MET A 12 9.292 0.095 3.856 1.00 1.00 C ATOM 187 CG MET A 12 8.651 0.960 4.951 1.00 1.00 C ATOM 188 SD MET A 12 7.537 0.089 6.094 1.00 1.00 S ATOM 189 CE MET A 12 7.109 1.437 7.226 1.00 1.00 C ATOM 0 H MET A 12 7.695 -2.084 3.419 1.00 1.00 H new ATOM 0 HA MET A 12 7.891 0.726 2.428 1.00 1.00 H new ATOM 0 HB2 MET A 12 9.653 -0.834 4.298 1.00 1.00 H new ATOM 0 HB3 MET A 12 10.161 0.614 3.451 1.00 1.00 H new ATOM 0 HG2 MET A 12 9.447 1.425 5.533 1.00 1.00 H new ATOM 0 HG3 MET A 12 8.093 1.765 4.472 1.00 1.00 H new ATOM 0 HE1 MET A 12 6.891 1.028 8.213 1.00 1.00 H new ATOM 0 HE2 MET A 12 7.946 2.131 7.298 1.00 1.00 H new ATOM 0 HE3 MET A 12 6.232 1.964 6.850 1.00 1.00 H new ATOM 199 N SER A 13 9.704 -0.006 0.732 1.00 1.00 N ATOM 200 CA SER A 13 10.513 -0.420 -0.400 1.00 1.00 C ATOM 201 C SER A 13 11.927 0.130 -0.225 1.00 1.00 C ATOM 202 O SER A 13 12.110 1.212 0.347 1.00 1.00 O ATOM 203 CB SER A 13 9.876 0.135 -1.665 1.00 1.00 C ATOM 204 OG SER A 13 10.653 -0.117 -2.809 1.00 1.00 O ATOM 0 H SER A 13 9.742 0.998 0.906 1.00 1.00 H new ATOM 0 HA SER A 13 10.567 -1.507 -0.468 1.00 1.00 H new ATOM 0 HB2 SER A 13 8.888 -0.306 -1.795 1.00 1.00 H new ATOM 0 HB3 SER A 13 9.733 1.210 -1.555 1.00 1.00 H new ATOM 0 HG SER A 13 10.205 0.255 -3.597 1.00 1.00 H new ATOM 210 N ARG A 14 12.897 -0.572 -0.811 1.00 1.00 N ATOM 211 CA ARG A 14 14.289 -0.155 -0.949 1.00 1.00 C ATOM 212 C ARG A 14 14.534 0.603 -2.254 1.00 1.00 C ATOM 213 O ARG A 14 15.663 1.042 -2.464 1.00 1.00 O ATOM 214 CB ARG A 14 15.213 -1.382 -0.875 1.00 1.00 C ATOM 215 CG ARG A 14 15.066 -2.152 0.443 1.00 1.00 C ATOM 216 CD ARG A 14 16.162 -3.214 0.562 1.00 1.00 C ATOM 217 NE ARG A 14 16.140 -3.861 1.880 1.00 1.00 N ATOM 218 CZ ARG A 14 16.647 -3.361 3.012 1.00 1.00 C ATOM 219 NH1 ARG A 14 17.272 -2.189 3.027 1.00 1.00 N ATOM 220 NH2 ARG A 14 16.512 -4.043 4.140 1.00 1.00 N ATOM 0 H ARG A 14 12.723 -1.490 -1.221 1.00 1.00 H new ATOM 0 HA ARG A 14 14.512 0.525 -0.127 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.992 -2.049 -1.708 1.00 1.00 H new ATOM 0 HB3 ARG A 14 16.248 -1.060 -0.990 1.00 1.00 H new ATOM 0 HG2 ARG A 14 15.126 -1.462 1.284 1.00 1.00 H new ATOM 0 HG3 ARG A 14 14.085 -2.625 0.488 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.029 -3.965 -0.216 1.00 1.00 H new ATOM 0 HD3 ARG A 14 17.136 -2.754 0.397 1.00 1.00 H new ATOM 0 HE ARG A 14 15.696 -4.778 1.938 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.372 -1.653 2.165 1.00 1.00 H new ATOM 0 HH12 ARG A 14 17.652 -1.825 3.901 1.00 1.00 H new ATOM 0 HH21 ARG A 14 16.025 -4.939 4.139 1.00 1.00 H new ATOM 0 HH22 ARG A 14 16.895 -3.672 5.009 1.00 1.00 H new ATOM 234 N SER A 15 13.507 0.799 -3.099 1.00 1.00 N ATOM 235 CA SER A 15 13.574 1.604 -4.316 1.00 1.00 C ATOM 236 C SER A 15 14.314 2.909 -4.019 1.00 1.00 C ATOM 237 O SER A 15 15.219 3.293 -4.760 1.00 1.00 O ATOM 238 CB SER A 15 12.154 1.833 -4.860 1.00 1.00 C ATOM 239 OG SER A 15 12.144 2.621 -6.030 1.00 1.00 O ATOM 0 H SER A 15 12.586 0.388 -2.944 1.00 1.00 H new ATOM 0 HA SER A 15 14.134 1.084 -5.093 1.00 1.00 H new ATOM 0 HB2 SER A 15 11.689 0.870 -5.071 1.00 1.00 H new ATOM 0 HB3 SER A 15 11.549 2.318 -4.094 1.00 1.00 H new ATOM 0 HG SER A 15 11.302 2.480 -6.512 1.00 1.00 H new ATOM 245 N SER A 16 13.973 3.553 -2.901 1.00 1.00 N ATOM 246 CA SER A 16 14.839 4.508 -2.247 1.00 1.00 C ATOM 247 C SER A 16 14.400 4.566 -0.787 1.00 1.00 C ATOM 248 O SER A 16 15.001 3.927 0.079 1.00 1.00 O ATOM 249 CB SER A 16 14.829 5.861 -2.975 1.00 1.00 C ATOM 250 OG SER A 16 15.826 6.714 -2.452 1.00 1.00 O ATOM 0 H SER A 16 13.079 3.418 -2.429 1.00 1.00 H new ATOM 0 HA SER A 16 15.886 4.206 -2.283 1.00 1.00 H new ATOM 0 HB2 SER A 16 14.996 5.708 -4.041 1.00 1.00 H new ATOM 0 HB3 SER A 16 13.850 6.329 -2.870 1.00 1.00 H new ATOM 0 HG SER A 16 15.807 7.570 -2.928 1.00 1.00 H new ATOM 256 N GLY A 17 13.295 5.250 -0.523 1.00 1.00 N ATOM 257 CA GLY A 17 12.734 5.515 0.780 1.00 1.00 C ATOM 258 C GLY A 17 11.257 5.709 0.516 1.00 1.00 C ATOM 259 O GLY A 17 10.851 6.759 0.023 1.00 1.00 O ATOM 0 H GLY A 17 12.734 5.659 -1.270 1.00 1.00 H new ATOM 0 HA2 GLY A 17 12.910 4.686 1.466 1.00 1.00 H new ATOM 0 HA3 GLY A 17 13.178 6.402 1.232 1.00 1.00 H new ATOM 263 N ARG A 18 10.478 4.640 0.651 1.00 1.00 N ATOM 264 CA ARG A 18 9.056 4.633 0.343 1.00 1.00 C ATOM 265 C ARG A 18 8.303 3.763 1.318 1.00 1.00 C ATOM 266 O ARG A 18 8.888 2.854 1.922 1.00 1.00 O ATOM 267 CB ARG A 18 8.793 4.058 -1.060 1.00 1.00 C ATOM 268 CG ARG A 18 9.697 4.460 -2.230 1.00 1.00 C ATOM 269 CD ARG A 18 9.280 5.796 -2.851 1.00 1.00 C ATOM 270 NE ARG A 18 10.254 6.235 -3.859 1.00 1.00 N ATOM 271 CZ ARG A 18 10.589 5.620 -4.999 1.00 1.00 C ATOM 272 NH1 ARG A 18 9.896 4.581 -5.455 1.00 1.00 N ATOM 273 NH2 ARG A 18 11.651 6.054 -5.652 1.00 1.00 N ATOM 0 H ARG A 18 10.825 3.740 0.983 1.00 1.00 H new ATOM 0 HA ARG A 18 8.720 5.668 0.402 1.00 1.00 H new ATOM 0 HB2 ARG A 18 8.831 2.972 -0.978 1.00 1.00 H new ATOM 0 HB3 ARG A 18 7.771 4.322 -1.333 1.00 1.00 H new ATOM 0 HG2 ARG A 18 10.728 4.529 -1.883 1.00 1.00 H new ATOM 0 HG3 ARG A 18 9.668 3.682 -2.993 1.00 1.00 H new ATOM 0 HD2 ARG A 18 8.296 5.696 -3.310 1.00 1.00 H new ATOM 0 HD3 ARG A 18 9.193 6.552 -2.071 1.00 1.00 H new ATOM 0 HE ARG A 18 10.733 7.115 -3.667 1.00 1.00 H new ATOM 0 HH11 ARG A 18 9.090 4.237 -4.933 1.00 1.00 H new ATOM 0 HH12 ARG A 18 10.170 4.128 -6.327 1.00 1.00 H new ATOM 0 HH21 ARG A 18 12.191 6.838 -5.284 1.00 1.00 H new ATOM 0 HH22 ARG A 18 11.932 5.606 -6.524 1.00 1.00 H new ATOM 287 N VAL A 19 6.989 3.954 1.307 1.00 1.00 N ATOM 288 CA VAL A 19 5.999 3.190 2.023 1.00 1.00 C ATOM 289 C VAL A 19 4.877 2.873 1.021 1.00 1.00 C ATOM 290 O VAL A 19 3.866 3.573 0.947 1.00 1.00 O ATOM 291 CB VAL A 19 5.651 3.961 3.317 1.00 1.00 C ATOM 292 CG1 VAL A 19 4.835 5.250 3.153 1.00 1.00 C ATOM 293 CG2 VAL A 19 4.942 3.080 4.355 1.00 1.00 C ATOM 0 H VAL A 19 6.568 4.702 0.756 1.00 1.00 H new ATOM 0 HA VAL A 19 6.317 2.215 2.392 1.00 1.00 H new ATOM 0 HB VAL A 19 6.641 4.260 3.662 1.00 1.00 H new ATOM 0 HG11 VAL A 19 4.657 5.695 4.132 1.00 1.00 H new ATOM 0 HG12 VAL A 19 5.387 5.953 2.529 1.00 1.00 H new ATOM 0 HG13 VAL A 19 3.880 5.019 2.681 1.00 1.00 H new ATOM 0 HG21 VAL A 19 4.721 3.671 5.244 1.00 1.00 H new ATOM 0 HG22 VAL A 19 4.013 2.697 3.933 1.00 1.00 H new ATOM 0 HG23 VAL A 19 5.588 2.245 4.626 1.00 1.00 H new ATOM 303 N TYR A 20 5.085 1.880 0.145 1.00 1.00 N ATOM 304 CA TYR A 20 3.989 1.428 -0.715 1.00 1.00 C ATOM 305 C TYR A 20 3.110 0.508 0.120 1.00 1.00 C ATOM 306 O TYR A 20 3.587 -0.172 1.027 1.00 1.00 O ATOM 307 CB TYR A 20 4.457 0.747 -2.011 1.00 1.00 C ATOM 308 CG TYR A 20 4.675 -0.745 -1.935 1.00 1.00 C ATOM 309 CD1 TYR A 20 3.630 -1.653 -2.147 1.00 1.00 C ATOM 310 CD2 TYR A 20 5.953 -1.219 -1.669 1.00 1.00 C ATOM 311 CE1 TYR A 20 3.865 -3.038 -2.101 1.00 1.00 C ATOM 312 CE2 TYR A 20 6.210 -2.598 -1.621 1.00 1.00 C ATOM 313 CZ TYR A 20 5.163 -3.518 -1.831 1.00 1.00 C ATOM 314 OH TYR A 20 5.414 -4.855 -1.807 1.00 1.00 O ATOM 0 H TYR A 20 5.971 1.390 0.017 1.00 1.00 H new ATOM 0 HA TYR A 20 3.430 2.298 -1.059 1.00 1.00 H new ATOM 0 HB2 TYR A 20 3.720 0.947 -2.789 1.00 1.00 H new ATOM 0 HB3 TYR A 20 5.390 1.215 -2.327 1.00 1.00 H new ATOM 0 HD1 TYR A 20 2.634 -1.286 -2.348 1.00 1.00 H new ATOM 0 HD2 TYR A 20 6.757 -0.519 -1.497 1.00 1.00 H new ATOM 0 HE1 TYR A 20 3.055 -3.732 -2.272 1.00 1.00 H new ATOM 0 HE2 TYR A 20 7.210 -2.954 -1.423 1.00 1.00 H new ATOM 0 HH TYR A 20 6.361 -5.006 -1.607 1.00 1.00 H new ATOM 324 N TYR A 21 1.823 0.475 -0.180 1.00 1.00 N ATOM 325 CA TYR A 21 0.875 -0.316 0.571 1.00 1.00 C ATOM 326 C TYR A 21 0.703 -1.580 -0.247 1.00 1.00 C ATOM 327 O TYR A 21 0.468 -1.499 -1.451 1.00 1.00 O ATOM 328 CB TYR A 21 -0.432 0.458 0.782 1.00 1.00 C ATOM 329 CG TYR A 21 -0.387 1.695 1.669 1.00 1.00 C ATOM 330 CD1 TYR A 21 0.757 2.508 1.797 1.00 1.00 C ATOM 331 CD2 TYR A 21 -1.527 2.022 2.426 1.00 1.00 C ATOM 332 CE1 TYR A 21 0.755 3.633 2.619 1.00 1.00 C ATOM 333 CE2 TYR A 21 -1.544 3.177 3.231 1.00 1.00 C ATOM 334 CZ TYR A 21 -0.413 4.008 3.304 1.00 1.00 C ATOM 335 OH TYR A 21 -0.463 5.178 3.990 1.00 1.00 O ATOM 0 H TYR A 21 1.410 0.998 -0.952 1.00 1.00 H new ATOM 0 HA TYR A 21 1.214 -0.554 1.579 1.00 1.00 H new ATOM 0 HB2 TYR A 21 -0.804 0.761 -0.197 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -1.165 -0.230 1.203 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.652 2.254 1.248 1.00 1.00 H new ATOM 0 HD2 TYR A 21 -2.396 1.382 2.389 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.655 4.219 2.730 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -2.431 3.426 3.795 1.00 1.00 H new ATOM 0 HH TYR A 21 -1.346 5.278 4.402 1.00 1.00 H new ATOM 345 N PHE A 22 0.892 -2.736 0.369 1.00 1.00 N ATOM 346 CA PHE A 22 0.662 -4.027 -0.244 1.00 1.00 C ATOM 347 C PHE A 22 -0.713 -4.488 0.218 1.00 1.00 C ATOM 348 O PHE A 22 -0.969 -4.666 1.411 1.00 1.00 O ATOM 349 CB PHE A 22 1.780 -4.998 0.149 1.00 1.00 C ATOM 350 CG PHE A 22 1.554 -6.440 -0.263 1.00 1.00 C ATOM 351 CD1 PHE A 22 1.750 -6.837 -1.600 1.00 1.00 C ATOM 352 CD2 PHE A 22 1.143 -7.390 0.694 1.00 1.00 C ATOM 353 CE1 PHE A 22 1.544 -8.179 -1.976 1.00 1.00 C ATOM 354 CE2 PHE A 22 0.927 -8.726 0.315 1.00 1.00 C ATOM 355 CZ PHE A 22 1.127 -9.123 -1.021 1.00 1.00 C ATOM 0 H PHE A 22 1.218 -2.800 1.333 1.00 1.00 H new ATOM 0 HA PHE A 22 0.678 -3.977 -1.333 1.00 1.00 H new ATOM 0 HB2 PHE A 22 2.713 -4.652 -0.295 1.00 1.00 H new ATOM 0 HB3 PHE A 22 1.908 -4.961 1.231 1.00 1.00 H new ATOM 0 HD1 PHE A 22 2.059 -6.112 -2.338 1.00 1.00 H new ATOM 0 HD2 PHE A 22 0.994 -7.090 1.721 1.00 1.00 H new ATOM 0 HE1 PHE A 22 1.707 -8.483 -2.999 1.00 1.00 H new ATOM 0 HE2 PHE A 22 0.607 -9.450 1.050 1.00 1.00 H new ATOM 0 HZ PHE A 22 0.961 -10.150 -1.311 1.00 1.00 H new ATOM 365 N ASN A 23 -1.629 -4.603 -0.729 1.00 1.00 N ATOM 366 CA ASN A 23 -2.892 -5.291 -0.566 1.00 1.00 C ATOM 367 C ASN A 23 -2.642 -6.785 -0.444 1.00 1.00 C ATOM 368 O ASN A 23 -1.627 -7.281 -0.922 1.00 1.00 O ATOM 369 CB ASN A 23 -3.674 -5.051 -1.844 1.00 1.00 C ATOM 370 CG ASN A 23 -5.066 -5.616 -1.842 1.00 1.00 C ATOM 371 OD1 ASN A 23 -5.330 -6.511 -2.611 1.00 1.00 O ATOM 372 ND2 ASN A 23 -5.974 -5.191 -0.992 1.00 1.00 N ATOM 0 H ASN A 23 -1.507 -4.206 -1.661 1.00 1.00 H new ATOM 0 HA ASN A 23 -3.420 -4.937 0.319 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -3.732 -3.977 -2.022 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -3.122 -5.483 -2.679 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -6.901 -5.616 -0.981 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -5.752 -4.436 -0.343 1.00 1.00 H new ATOM 379 N HIS A 24 -3.616 -7.530 0.061 1.00 1.00 N ATOM 380 CA HIS A 24 -3.580 -8.982 0.117 1.00 1.00 C ATOM 381 C HIS A 24 -4.750 -9.645 -0.624 1.00 1.00 C ATOM 382 O HIS A 24 -4.763 -10.867 -0.773 1.00 1.00 O ATOM 383 CB HIS A 24 -3.522 -9.401 1.582 1.00 1.00 C ATOM 384 CG HIS A 24 -4.641 -8.893 2.457 1.00 1.00 C ATOM 385 ND1 HIS A 24 -4.527 -7.896 3.393 1.00 1.00 N ATOM 386 CD2 HIS A 24 -5.923 -9.369 2.514 1.00 1.00 C ATOM 387 CE1 HIS A 24 -5.727 -7.729 3.967 1.00 1.00 C ATOM 388 NE2 HIS A 24 -6.604 -8.625 3.485 1.00 1.00 N ATOM 0 H HIS A 24 -4.470 -7.132 0.451 1.00 1.00 H new ATOM 0 HA HIS A 24 -2.689 -9.330 -0.406 1.00 1.00 H new ATOM 0 HB2 HIS A 24 -3.516 -10.490 1.628 1.00 1.00 H new ATOM 0 HB3 HIS A 24 -2.575 -9.059 2.001 1.00 1.00 H new ATOM 0 HD2 HIS A 24 -6.334 -10.171 1.919 1.00 1.00 H new ATOM 0 HE1 HIS A 24 -5.956 -6.981 4.711 1.00 1.00 H new ATOM 0 HE2 HIS A 24 -7.576 -8.741 3.771 1.00 1.00 H new ATOM 396 N ILE A 25 -5.719 -8.857 -1.085 1.00 1.00 N ATOM 397 CA ILE A 25 -6.924 -9.258 -1.801 1.00 1.00 C ATOM 398 C ILE A 25 -6.567 -9.505 -3.263 1.00 1.00 C ATOM 399 O ILE A 25 -6.434 -10.655 -3.671 1.00 1.00 O ATOM 400 CB ILE A 25 -8.025 -8.195 -1.565 1.00 1.00 C ATOM 401 CG1 ILE A 25 -8.322 -7.968 -0.060 1.00 1.00 C ATOM 402 CG2 ILE A 25 -9.295 -8.573 -2.328 1.00 1.00 C ATOM 403 CD1 ILE A 25 -8.873 -9.197 0.673 1.00 1.00 C ATOM 0 H ILE A 25 -5.677 -7.846 -0.957 1.00 1.00 H new ATOM 0 HA ILE A 25 -7.335 -10.197 -1.431 1.00 1.00 H new ATOM 0 HB ILE A 25 -7.650 -7.246 -1.949 1.00 1.00 H new ATOM 0 HG12 ILE A 25 -7.405 -7.647 0.434 1.00 1.00 H new ATOM 0 HG13 ILE A 25 -9.038 -7.152 0.037 1.00 1.00 H new ATOM 0 HG21 ILE A 25 -10.062 -7.818 -2.154 1.00 1.00 H new ATOM 0 HG22 ILE A 25 -9.076 -8.629 -3.394 1.00 1.00 H new ATOM 0 HG23 ILE A 25 -9.654 -9.542 -1.980 1.00 1.00 H new ATOM 0 HD11 ILE A 25 -9.051 -8.947 1.719 1.00 1.00 H new ATOM 0 HD12 ILE A 25 -9.809 -9.508 0.209 1.00 1.00 H new ATOM 0 HD13 ILE A 25 -8.151 -10.011 0.613 1.00 1.00 H new ATOM 415 N THR A 26 -6.387 -8.453 -4.048 1.00 1.00 N ATOM 416 CA THR A 26 -5.884 -8.474 -5.405 1.00 1.00 C ATOM 417 C THR A 26 -4.361 -8.262 -5.450 1.00 1.00 C ATOM 418 O THR A 26 -3.795 -8.101 -6.525 1.00 1.00 O ATOM 419 CB THR A 26 -6.654 -7.439 -6.233 1.00 1.00 C ATOM 420 OG1 THR A 26 -6.547 -6.128 -5.700 1.00 1.00 O ATOM 421 CG2 THR A 26 -8.138 -7.811 -6.248 1.00 1.00 C ATOM 0 H THR A 26 -6.602 -7.508 -3.731 1.00 1.00 H new ATOM 0 HA THR A 26 -6.051 -9.458 -5.843 1.00 1.00 H new ATOM 0 HB THR A 26 -6.221 -7.445 -7.233 1.00 1.00 H new ATOM 0 HG1 THR A 26 -7.052 -5.504 -6.262 1.00 1.00 H new ATOM 0 HG21 THR A 26 -8.691 -7.078 -6.836 1.00 1.00 H new ATOM 0 HG22 THR A 26 -8.261 -8.799 -6.692 1.00 1.00 H new ATOM 0 HG23 THR A 26 -8.521 -7.821 -5.228 1.00 1.00 H new ATOM 429 N ASN A 27 -3.698 -8.258 -4.284 1.00 1.00 N ATOM 430 CA ASN A 27 -2.248 -8.289 -4.060 1.00 1.00 C ATOM 431 C ASN A 27 -1.431 -7.146 -4.690 1.00 1.00 C ATOM 432 O ASN A 27 -0.202 -7.206 -4.709 1.00 1.00 O ATOM 433 CB ASN A 27 -1.676 -9.700 -4.301 1.00 1.00 C ATOM 434 CG ASN A 27 -1.630 -10.123 -5.764 1.00 1.00 C ATOM 435 OD1 ASN A 27 -0.679 -9.833 -6.485 1.00 1.00 O ATOM 436 ND2 ASN A 27 -2.604 -10.883 -6.228 1.00 1.00 N ATOM 0 H ASN A 27 -4.207 -8.231 -3.400 1.00 1.00 H new ATOM 0 HA ASN A 27 -2.121 -8.065 -3.001 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -0.667 -9.744 -3.892 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -2.276 -10.421 -3.746 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -2.567 -11.230 -7.186 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -3.393 -11.123 -5.628 1.00 1.00 H new ATOM 443 N ALA A 28 -2.077 -6.081 -5.171 1.00 1.00 N ATOM 444 CA ALA A 28 -1.412 -4.926 -5.768 1.00 1.00 C ATOM 445 C ALA A 28 -0.533 -4.165 -4.754 1.00 1.00 C ATOM 446 O ALA A 28 -0.822 -4.139 -3.555 1.00 1.00 O ATOM 447 CB ALA A 28 -2.485 -4.002 -6.356 1.00 1.00 C ATOM 0 H ALA A 28 -3.094 -5.998 -5.155 1.00 1.00 H new ATOM 0 HA ALA A 28 -0.740 -5.276 -6.552 1.00 1.00 H new ATOM 0 HB1 ALA A 28 -2.008 -3.132 -6.807 1.00 1.00 H new ATOM 0 HB2 ALA A 28 -3.052 -4.540 -7.116 1.00 1.00 H new ATOM 0 HB3 ALA A 28 -3.159 -3.676 -5.563 1.00 1.00 H new ATOM 453 N SER A 29 0.506 -3.493 -5.260 1.00 1.00 N ATOM 454 CA SER A 29 1.241 -2.417 -4.592 1.00 1.00 C ATOM 455 C SER A 29 0.552 -1.076 -4.914 1.00 1.00 C ATOM 456 O SER A 29 -0.157 -1.019 -5.920 1.00 1.00 O ATOM 457 CB SER A 29 2.703 -2.446 -5.092 1.00 1.00 C ATOM 458 OG SER A 29 2.775 -2.634 -6.500 1.00 1.00 O ATOM 0 H SER A 29 0.874 -3.695 -6.190 1.00 1.00 H new ATOM 0 HA SER A 29 1.244 -2.544 -3.509 1.00 1.00 H new ATOM 0 HB2 SER A 29 3.198 -1.512 -4.824 1.00 1.00 H new ATOM 0 HB3 SER A 29 3.243 -3.249 -4.590 1.00 1.00 H new ATOM 0 HG SER A 29 3.714 -2.645 -6.781 1.00 1.00 H new ATOM 464 N GLN A 30 0.779 0.008 -4.151 1.00 1.00 N ATOM 465 CA GLN A 30 0.225 1.360 -4.445 1.00 1.00 C ATOM 466 C GLN A 30 0.792 2.390 -3.463 1.00 1.00 C ATOM 467 O GLN A 30 1.506 2.010 -2.536 1.00 1.00 O ATOM 468 CB GLN A 30 -1.325 1.403 -4.393 1.00 1.00 C ATOM 469 CG GLN A 30 -1.978 1.499 -5.786 1.00 1.00 C ATOM 470 CD GLN A 30 -3.435 1.044 -5.807 1.00 1.00 C ATOM 471 OE1 GLN A 30 -4.177 1.176 -4.840 1.00 1.00 O ATOM 472 NE2 GLN A 30 -3.888 0.494 -6.919 1.00 1.00 N ATOM 0 H GLN A 30 1.353 -0.020 -3.308 1.00 1.00 H new ATOM 0 HA GLN A 30 0.526 1.602 -5.464 1.00 1.00 H new ATOM 0 HB2 GLN A 30 -1.690 0.508 -3.889 1.00 1.00 H new ATOM 0 HB3 GLN A 30 -1.638 2.257 -3.793 1.00 1.00 H new ATOM 0 HG2 GLN A 30 -1.922 2.530 -6.134 1.00 1.00 H new ATOM 0 HG3 GLN A 30 -1.406 0.894 -6.489 1.00 1.00 H new ATOM 0 HE21 GLN A 30 -3.269 0.385 -7.723 1.00 1.00 H new ATOM 0 HE22 GLN A 30 -4.856 0.178 -6.974 1.00 1.00 H new ATOM 481 N TRP A 31 0.477 3.677 -3.643 1.00 1.00 N ATOM 482 CA TRP A 31 1.077 4.773 -2.886 1.00 1.00 C ATOM 483 C TRP A 31 0.096 5.521 -1.976 1.00 1.00 C ATOM 484 O TRP A 31 0.570 6.201 -1.060 1.00 1.00 O ATOM 485 CB TRP A 31 1.705 5.786 -3.855 1.00 1.00 C ATOM 486 CG TRP A 31 2.764 5.283 -4.788 1.00 1.00 C ATOM 487 CD1 TRP A 31 2.738 5.420 -6.131 1.00 1.00 C ATOM 488 CD2 TRP A 31 4.029 4.620 -4.483 1.00 1.00 C ATOM 489 NE1 TRP A 31 3.890 4.891 -6.675 1.00 1.00 N ATOM 490 CE2 TRP A 31 4.723 4.381 -5.706 1.00 1.00 C ATOM 491 CE3 TRP A 31 4.670 4.201 -3.299 1.00 1.00 C ATOM 492 CZ2 TRP A 31 5.980 3.760 -5.757 1.00 1.00 C ATOM 493 CZ3 TRP A 31 5.923 3.565 -3.339 1.00 1.00 C ATOM 494 CH2 TRP A 31 6.579 3.342 -4.561 1.00 1.00 C ATOM 0 H TRP A 31 -0.211 3.987 -4.329 1.00 1.00 H new ATOM 0 HA TRP A 31 1.824 4.311 -2.240 1.00 1.00 H new ATOM 0 HB2 TRP A 31 0.905 6.218 -4.456 1.00 1.00 H new ATOM 0 HB3 TRP A 31 2.133 6.596 -3.265 1.00 1.00 H new ATOM 0 HD1 TRP A 31 1.937 5.875 -6.694 1.00 1.00 H new ATOM 0 HE1 TRP A 31 4.099 4.879 -7.673 1.00 1.00 H new ATOM 0 HE3 TRP A 31 4.191 4.371 -2.346 1.00 1.00 H new ATOM 0 HZ2 TRP A 31 6.478 3.607 -6.703 1.00 1.00 H new ATOM 0 HZ3 TRP A 31 6.387 3.244 -2.418 1.00 1.00 H new ATOM 0 HH2 TRP A 31 7.541 2.851 -4.579 1.00 1.00 H new ATOM 505 N GLU A 32 -1.217 5.482 -2.231 1.00 1.00 N ATOM 506 CA GLU A 32 -2.215 6.248 -1.462 1.00 1.00 C ATOM 507 C GLU A 32 -2.435 5.616 -0.076 1.00 1.00 C ATOM 508 O GLU A 32 -1.677 4.735 0.333 1.00 1.00 O ATOM 509 CB GLU A 32 -3.522 6.445 -2.274 1.00 1.00 C ATOM 510 CG GLU A 32 -3.886 7.918 -2.532 1.00 1.00 C ATOM 511 CD GLU A 32 -4.297 8.685 -1.271 1.00 1.00 C ATOM 512 OE1 GLU A 32 -3.465 8.817 -0.349 1.00 1.00 O ATOM 513 OE2 GLU A 32 -5.444 9.184 -1.197 1.00 1.00 O ATOM 0 H GLU A 32 -1.622 4.918 -2.978 1.00 1.00 H new ATOM 0 HA GLU A 32 -1.829 7.251 -1.282 1.00 1.00 H new ATOM 0 HB2 GLU A 32 -3.423 5.933 -3.231 1.00 1.00 H new ATOM 0 HB3 GLU A 32 -4.344 5.967 -1.741 1.00 1.00 H new ATOM 0 HG2 GLU A 32 -3.032 8.419 -2.988 1.00 1.00 H new ATOM 0 HG3 GLU A 32 -4.702 7.960 -3.253 1.00 1.00 H new ATOM 520 N ARG A 33 -3.447 6.069 0.672 1.00 1.00 N ATOM 521 CA ARG A 33 -3.847 5.503 1.963 1.00 1.00 C ATOM 522 C ARG A 33 -5.311 5.050 1.952 1.00 1.00 C ATOM 523 O ARG A 33 -6.167 5.884 1.648 1.00 1.00 O ATOM 524 CB ARG A 33 -3.546 6.509 3.091 1.00 1.00 C ATOM 525 CG ARG A 33 -4.271 7.869 2.978 1.00 1.00 C ATOM 526 CD ARG A 33 -5.252 8.097 4.134 1.00 1.00 C ATOM 527 NE ARG A 33 -4.522 8.450 5.359 1.00 1.00 N ATOM 528 CZ ARG A 33 -5.029 8.668 6.575 1.00 1.00 C ATOM 529 NH1 ARG A 33 -6.315 8.474 6.849 1.00 1.00 N ATOM 530 NH2 ARG A 33 -4.225 9.108 7.530 1.00 1.00 N ATOM 0 H ARG A 33 -4.025 6.860 0.388 1.00 1.00 H new ATOM 0 HA ARG A 33 -3.259 4.605 2.152 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -3.814 6.052 4.043 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.471 6.690 3.116 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -3.534 8.672 2.965 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.810 7.915 2.032 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -5.950 8.893 3.876 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -5.843 7.197 4.301 1.00 1.00 H new ATOM 0 HE ARG A 33 -3.510 8.539 5.270 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -6.949 8.148 6.119 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -6.668 8.651 7.789 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -3.239 9.274 7.330 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -4.592 9.281 8.466 1.00 1.00 H new ATOM 544 N PRO A 34 -5.648 3.774 2.237 1.00 1.00 N ATOM 545 CA PRO A 34 -7.043 3.380 2.352 1.00 1.00 C ATOM 546 C PRO A 34 -7.687 3.921 3.619 1.00 1.00 C ATOM 547 O PRO A 34 -6.996 4.312 4.568 1.00 1.00 O ATOM 548 CB PRO A 34 -7.063 1.866 2.235 1.00 1.00 C ATOM 549 CG PRO A 34 -5.661 1.363 2.502 1.00 1.00 C ATOM 550 CD PRO A 34 -4.782 2.602 2.315 1.00 1.00 C ATOM 0 HA PRO A 34 -7.654 3.813 1.560 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -7.765 1.437 2.950 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -7.395 1.564 1.242 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -5.568 0.956 3.509 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -5.383 0.568 1.810 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -4.084 2.701 3.146 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -4.185 2.510 1.407 1.00 1.00 H new ATOM 558 N SER A 35 -9.019 3.997 3.598 1.00 1.00 N ATOM 559 CA SER A 35 -9.760 4.870 4.494 1.00 1.00 C ATOM 560 C SER A 35 -11.249 4.525 4.662 1.00 1.00 C ATOM 561 O SER A 35 -11.950 5.281 5.338 1.00 1.00 O ATOM 562 CB SER A 35 -9.569 6.316 4.014 1.00 1.00 C ATOM 563 OG SER A 35 -9.700 6.498 2.605 1.00 1.00 O ATOM 0 H SER A 35 -9.606 3.457 2.962 1.00 1.00 H new ATOM 0 HA SER A 35 -9.352 4.727 5.495 1.00 1.00 H new ATOM 0 HB2 SER A 35 -10.297 6.951 4.518 1.00 1.00 H new ATOM 0 HB3 SER A 35 -8.581 6.659 4.321 1.00 1.00 H new ATOM 0 HG SER A 35 -9.566 7.443 2.383 1.00 1.00 H new ATOM 569 N GLY A 36 -11.770 3.443 4.072 1.00 1.00 N ATOM 570 CA GLY A 36 -13.169 3.077 4.239 1.00 1.00 C ATOM 571 C GLY A 36 -13.316 1.621 3.889 1.00 1.00 C ATOM 572 O GLY A 36 -12.541 0.824 4.447 1.00 1.00 O ATOM 573 OXT GLY A 36 -14.119 1.315 2.980 1.00 1.00 O ATOM 0 H GLY A 36 -11.238 2.809 3.475 1.00 1.00 H new ATOM 0 HA2 GLY A 36 -13.489 3.256 5.265 1.00 1.00 H new ATOM 0 HA3 GLY A 36 -13.802 3.689 3.596 1.00 1.00 H new