USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 302 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.0509 K(o=-0.051,f=-1.5) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 19 HIS : no HD1:sc=-0.00601 X(o=-0.006,f=-0.14) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -145:sc= 0.54 USER MOD Single : A 38 SER OG : rot 180:sc= 0.01 USER MOD Single : A 41 SER OG : rot 180:sc= -0.173 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.374 -9.803 -12.029 1.00 0.00 N ATOM 2 CA GLY A 1 -17.471 -9.029 -11.198 1.00 0.00 C ATOM 3 C GLY A 1 -16.542 -9.902 -10.380 1.00 0.00 C ATOM 4 O GLY A 1 -16.650 -9.958 -9.155 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.988 -9.159 -12.568 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.823 -10.389 -12.688 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.960 -10.417 -11.427 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.879 -8.367 -11.830 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.052 -8.395 -10.528 1.00 0.00 H new ATOM 8 N SER A 2 -15.627 -10.588 -11.057 1.00 0.00 N ATOM 9 CA SER A 2 -14.679 -11.468 -10.385 1.00 0.00 C ATOM 10 C SER A 2 -13.436 -10.697 -9.948 1.00 0.00 C ATOM 11 O SER A 2 -13.001 -10.800 -8.801 1.00 0.00 O ATOM 12 CB SER A 2 -14.278 -12.621 -11.308 1.00 0.00 C ATOM 13 OG SER A 2 -13.380 -13.504 -10.660 1.00 0.00 O ATOM 0 H SER A 2 -15.522 -10.551 -12.071 1.00 0.00 H new ATOM 0 HA SER A 2 -15.165 -11.873 -9.498 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.168 -13.167 -11.621 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.814 -12.224 -12.211 1.00 0.00 H new ATOM 0 HG SER A 2 -13.140 -14.233 -11.270 1.00 0.00 H new ATOM 19 N SER A 3 -12.872 -9.925 -10.872 1.00 0.00 N ATOM 20 CA SER A 3 -11.679 -9.139 -10.584 1.00 0.00 C ATOM 21 C SER A 3 -12.041 -7.842 -9.866 1.00 0.00 C ATOM 22 O SER A 3 -13.217 -7.512 -9.714 1.00 0.00 O ATOM 23 CB SER A 3 -10.926 -8.824 -11.879 1.00 0.00 C ATOM 24 OG SER A 3 -9.981 -9.837 -12.177 1.00 0.00 O ATOM 0 H SER A 3 -13.222 -9.828 -11.825 1.00 0.00 H new ATOM 0 HA SER A 3 -11.036 -9.728 -9.930 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.635 -8.729 -12.702 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.418 -7.864 -11.784 1.00 0.00 H new ATOM 0 HG SER A 3 -9.514 -9.614 -13.009 1.00 0.00 H new ATOM 30 N GLY A 4 -11.022 -7.111 -9.425 1.00 0.00 N ATOM 31 CA GLY A 4 -11.252 -5.860 -8.728 1.00 0.00 C ATOM 32 C GLY A 4 -10.270 -5.637 -7.596 1.00 0.00 C ATOM 33 O GLY A 4 -9.246 -6.316 -7.511 1.00 0.00 O ATOM 0 H GLY A 4 -10.040 -7.364 -9.538 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.179 -5.035 -9.436 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.267 -5.850 -8.331 1.00 0.00 H new ATOM 37 N SER A 5 -10.579 -4.684 -6.724 1.00 0.00 N ATOM 38 CA SER A 5 -9.711 -4.369 -5.594 1.00 0.00 C ATOM 39 C SER A 5 -9.988 -5.304 -4.421 1.00 0.00 C ATOM 40 O SER A 5 -10.966 -5.133 -3.694 1.00 0.00 O ATOM 41 CB SER A 5 -9.910 -2.915 -5.161 1.00 0.00 C ATOM 42 OG SER A 5 -9.149 -2.619 -4.003 1.00 0.00 O ATOM 0 H SER A 5 -11.424 -4.116 -6.777 1.00 0.00 H new ATOM 0 HA SER A 5 -8.677 -4.508 -5.911 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.618 -2.248 -5.972 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.966 -2.733 -4.962 1.00 0.00 H new ATOM 0 HG SER A 5 -9.292 -1.684 -3.748 1.00 0.00 H new ATOM 48 N SER A 6 -9.117 -6.292 -4.243 1.00 0.00 N ATOM 49 CA SER A 6 -9.267 -7.256 -3.161 1.00 0.00 C ATOM 50 C SER A 6 -8.454 -6.837 -1.941 1.00 0.00 C ATOM 51 O SER A 6 -7.851 -5.764 -1.922 1.00 0.00 O ATOM 52 CB SER A 6 -8.831 -8.649 -3.624 1.00 0.00 C ATOM 53 OG SER A 6 -9.328 -8.933 -4.921 1.00 0.00 O ATOM 0 H SER A 6 -8.300 -6.445 -4.835 1.00 0.00 H new ATOM 0 HA SER A 6 -10.320 -7.287 -2.881 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.743 -8.711 -3.626 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.192 -9.399 -2.920 1.00 0.00 H new ATOM 0 HG SER A 6 -9.035 -9.827 -5.195 1.00 0.00 H new ATOM 59 N GLY A 7 -8.440 -7.691 -0.922 1.00 0.00 N ATOM 60 CA GLY A 7 -7.699 -7.392 0.289 1.00 0.00 C ATOM 61 C GLY A 7 -6.198 -7.429 0.073 1.00 0.00 C ATOM 62 O GLY A 7 -5.728 -7.795 -1.005 1.00 0.00 O ATOM 0 H GLY A 7 -8.930 -8.586 -0.914 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.987 -6.406 0.653 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.970 -8.109 1.064 1.00 0.00 H new ATOM 66 N LEU A 8 -5.445 -7.048 1.098 1.00 0.00 N ATOM 67 CA LEU A 8 -3.989 -7.037 1.016 1.00 0.00 C ATOM 68 C LEU A 8 -3.401 -8.310 1.616 1.00 0.00 C ATOM 69 O LEU A 8 -4.031 -8.994 2.423 1.00 0.00 O ATOM 70 CB LEU A 8 -3.427 -5.811 1.739 1.00 0.00 C ATOM 71 CG LEU A 8 -3.574 -4.476 1.010 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.409 -3.316 1.981 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.566 -4.372 -0.124 1.00 0.00 C ATOM 0 H LEU A 8 -5.819 -6.742 1.996 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.709 -6.990 -0.036 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.919 -5.729 2.708 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.368 -5.982 1.932 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.576 -4.426 0.583 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.517 -2.374 1.444 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.171 -3.380 2.758 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.421 -3.362 2.438 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.686 -3.415 -0.631 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.556 -4.445 0.279 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.732 -5.182 -0.834 1.00 0.00 H new ATOM 85 N PRO A 9 -2.163 -8.635 1.215 1.00 0.00 N ATOM 86 CA PRO A 9 -1.460 -9.826 1.703 1.00 0.00 C ATOM 87 C PRO A 9 -1.060 -9.703 3.169 1.00 0.00 C ATOM 88 O PRO A 9 -1.146 -8.634 3.774 1.00 0.00 O ATOM 89 CB PRO A 9 -0.216 -9.894 0.813 1.00 0.00 C ATOM 90 CG PRO A 9 0.011 -8.489 0.372 1.00 0.00 C ATOM 91 CD PRO A 9 -1.352 -7.866 0.257 1.00 0.00 C ATOM 0 HA PRO A 9 -2.086 -10.717 1.653 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.643 -10.280 1.362 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.374 -10.556 -0.039 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.627 -7.949 1.091 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.535 -8.460 -0.583 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.331 -6.806 0.509 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.745 -7.945 -0.756 1.00 0.00 H new ATOM 99 N PRO A 10 -0.609 -10.821 3.757 1.00 0.00 N ATOM 100 CA PRO A 10 -0.186 -10.864 5.159 1.00 0.00 C ATOM 101 C PRO A 10 1.113 -10.102 5.395 1.00 0.00 C ATOM 102 O PRO A 10 2.178 -10.514 4.938 1.00 0.00 O ATOM 103 CB PRO A 10 0.015 -12.358 5.424 1.00 0.00 C ATOM 104 CG PRO A 10 0.308 -12.944 4.086 1.00 0.00 C ATOM 105 CD PRO A 10 -0.481 -12.131 3.097 1.00 0.00 C ATOM 0 HA PRO A 10 -0.915 -10.395 5.819 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.836 -12.530 6.120 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.876 -12.805 5.866 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.375 -12.899 3.865 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.018 -13.994 4.048 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.035 -12.050 2.140 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.455 -12.577 2.897 1.00 0.00 H new ATOM 113 N GLY A 11 1.018 -8.986 6.113 1.00 0.00 N ATOM 114 CA GLY A 11 2.194 -8.184 6.398 1.00 0.00 C ATOM 115 C GLY A 11 2.071 -6.769 5.869 1.00 0.00 C ATOM 116 O GLY A 11 2.893 -5.908 6.185 1.00 0.00 O ATOM 0 H GLY A 11 0.148 -8.623 6.502 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.357 -8.153 7.475 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.070 -8.659 5.957 1.00 0.00 H new ATOM 120 N TRP A 12 1.045 -6.528 5.059 1.00 0.00 N ATOM 121 CA TRP A 12 0.820 -5.206 4.484 1.00 0.00 C ATOM 122 C TRP A 12 -0.420 -4.555 5.086 1.00 0.00 C ATOM 123 O TRP A 12 -1.430 -5.219 5.317 1.00 0.00 O ATOM 124 CB TRP A 12 0.674 -5.307 2.965 1.00 0.00 C ATOM 125 CG TRP A 12 1.974 -5.181 2.232 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.699 -6.191 1.667 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.707 -3.975 1.989 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.837 -5.687 1.086 1.00 0.00 N ATOM 129 CE2 TRP A 12 3.865 -4.329 1.269 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.497 -2.631 2.308 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.807 -3.387 0.865 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.433 -1.697 1.906 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.576 -2.078 1.190 1.00 0.00 C ATOM 0 H TRP A 12 0.357 -7.230 4.786 1.00 0.00 H new ATOM 0 HA TRP A 12 1.683 -4.583 4.718 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.216 -6.264 2.714 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.006 -4.528 2.620 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.418 -7.234 1.676 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.546 -6.234 0.598 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.619 -2.327 2.859 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.689 -3.679 0.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.281 -0.655 2.148 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.288 -1.324 0.889 1.00 0.00 H new ATOM 144 N GLU A 13 -0.337 -3.252 5.335 1.00 0.00 N ATOM 145 CA GLU A 13 -1.456 -2.513 5.911 1.00 0.00 C ATOM 146 C GLU A 13 -2.091 -1.594 4.871 1.00 0.00 C ATOM 147 O GLU A 13 -1.537 -1.383 3.793 1.00 0.00 O ATOM 148 CB GLU A 13 -0.987 -1.693 7.115 1.00 0.00 C ATOM 149 CG GLU A 13 -2.056 -1.511 8.179 1.00 0.00 C ATOM 150 CD GLU A 13 -2.661 -2.827 8.631 1.00 0.00 C ATOM 151 OE1 GLU A 13 -2.051 -3.496 9.490 1.00 0.00 O ATOM 152 OE2 GLU A 13 -3.744 -3.186 8.124 1.00 0.00 O ATOM 0 H GLU A 13 0.491 -2.687 5.148 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.205 -3.233 6.241 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.121 -2.181 7.562 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.658 -0.713 6.771 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.624 -1.000 9.039 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.845 -0.868 7.789 1.00 0.00 H new ATOM 159 N GLN A 14 -3.257 -1.049 5.206 1.00 0.00 N ATOM 160 CA GLN A 14 -3.969 -0.154 4.302 1.00 0.00 C ATOM 161 C GLN A 14 -4.340 1.147 5.005 1.00 0.00 C ATOM 162 O GLN A 14 -5.098 1.147 5.975 1.00 0.00 O ATOM 163 CB GLN A 14 -5.229 -0.834 3.765 1.00 0.00 C ATOM 164 CG GLN A 14 -5.841 -0.123 2.569 1.00 0.00 C ATOM 165 CD GLN A 14 -7.341 -0.326 2.474 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.912 -1.153 3.183 1.00 0.00 O ATOM 167 NE2 GLN A 14 -7.986 0.431 1.594 1.00 0.00 N ATOM 0 H GLN A 14 -3.728 -1.212 6.096 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.308 0.081 3.468 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.987 -1.859 3.483 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.970 -0.889 4.563 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.626 0.943 2.636 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.370 -0.486 1.655 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.471 1.104 1.027 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.996 0.339 1.486 1.00 0.00 H new ATOM 176 N ARG A 15 -3.797 2.255 4.511 1.00 0.00 N ATOM 177 CA ARG A 15 -4.070 3.564 5.092 1.00 0.00 C ATOM 178 C ARG A 15 -4.155 4.635 4.009 1.00 0.00 C ATOM 179 O ARG A 15 -3.841 4.382 2.846 1.00 0.00 O ATOM 180 CB ARG A 15 -2.983 3.933 6.104 1.00 0.00 C ATOM 181 CG ARG A 15 -2.667 2.820 7.091 1.00 0.00 C ATOM 182 CD ARG A 15 -1.791 3.318 8.229 1.00 0.00 C ATOM 183 NE ARG A 15 -1.311 2.224 9.069 1.00 0.00 N ATOM 184 CZ ARG A 15 -0.340 2.358 9.967 1.00 0.00 C ATOM 185 NH1 ARG A 15 0.248 3.532 10.141 1.00 0.00 N ATOM 186 NH2 ARG A 15 0.042 1.315 10.692 1.00 0.00 N ATOM 0 H ARG A 15 -3.166 2.272 3.710 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.032 3.512 5.603 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.073 4.200 5.566 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.298 4.818 6.656 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.595 2.416 7.495 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.163 2.004 6.572 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.939 3.861 7.820 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.356 4.023 8.839 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.744 1.307 8.961 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.044 4.336 9.585 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.993 3.632 10.831 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.409 0.410 10.561 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.787 1.418 11.381 1.00 0.00 H new ATOM 200 N VAL A 16 -4.582 5.833 4.398 1.00 0.00 N ATOM 201 CA VAL A 16 -4.708 6.941 3.461 1.00 0.00 C ATOM 202 C VAL A 16 -4.063 8.206 4.016 1.00 0.00 C ATOM 203 O VAL A 16 -4.029 8.416 5.229 1.00 0.00 O ATOM 204 CB VAL A 16 -6.184 7.232 3.130 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.289 8.282 2.034 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.901 5.954 2.726 1.00 0.00 C ATOM 0 H VAL A 16 -4.846 6.060 5.357 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.191 6.644 2.548 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.668 7.626 4.024 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.339 8.474 1.814 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.813 9.204 2.367 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.790 7.921 1.135 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.943 6.178 2.496 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.418 5.529 1.846 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.857 5.237 3.546 1.00 0.00 H new ATOM 216 N ASP A 17 -3.555 9.047 3.121 1.00 0.00 N ATOM 217 CA ASP A 17 -2.913 10.293 3.522 1.00 0.00 C ATOM 218 C ASP A 17 -3.925 11.433 3.573 1.00 0.00 C ATOM 219 O ASP A 17 -5.108 11.238 3.300 1.00 0.00 O ATOM 220 CB ASP A 17 -1.781 10.642 2.553 1.00 0.00 C ATOM 221 CG ASP A 17 -0.659 11.407 3.227 1.00 0.00 C ATOM 222 OD1 ASP A 17 0.137 10.776 3.953 1.00 0.00 O ATOM 223 OD2 ASP A 17 -0.577 12.638 3.029 1.00 0.00 O ATOM 0 H ASP A 17 -3.576 8.888 2.114 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.497 10.155 4.520 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.382 9.725 2.119 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.180 11.237 1.731 1.00 0.00 H new ATOM 228 N GLN A 18 -3.450 12.624 3.928 1.00 0.00 N ATOM 229 CA GLN A 18 -4.314 13.795 4.017 1.00 0.00 C ATOM 230 C GLN A 18 -4.632 14.343 2.630 1.00 0.00 C ATOM 231 O GLN A 18 -5.412 15.286 2.488 1.00 0.00 O ATOM 232 CB GLN A 18 -3.652 14.879 4.868 1.00 0.00 C ATOM 233 CG GLN A 18 -2.445 15.521 4.205 1.00 0.00 C ATOM 234 CD GLN A 18 -1.506 16.171 5.203 1.00 0.00 C ATOM 235 OE1 GLN A 18 -1.945 16.845 6.136 1.00 0.00 O ATOM 236 NE2 GLN A 18 -0.208 15.972 5.012 1.00 0.00 N ATOM 0 H GLN A 18 -2.472 12.802 4.158 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.248 13.492 4.490 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.387 15.652 5.092 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.345 14.445 5.820 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.901 14.764 3.640 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.784 16.271 3.490 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.111 15.406 4.225 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.471 16.385 5.652 1.00 0.00 H new ATOM 245 N HIS A 19 -4.022 13.748 1.610 1.00 0.00 N ATOM 246 CA HIS A 19 -4.241 14.178 0.232 1.00 0.00 C ATOM 247 C HIS A 19 -5.343 13.351 -0.426 1.00 0.00 C ATOM 248 O HIS A 19 -5.985 13.800 -1.374 1.00 0.00 O ATOM 249 CB HIS A 19 -2.947 14.058 -0.572 1.00 0.00 C ATOM 250 CG HIS A 19 -1.933 15.107 -0.234 1.00 0.00 C ATOM 251 ND1 HIS A 19 -2.221 16.455 -0.219 1.00 0.00 N ATOM 252 CD2 HIS A 19 -0.626 14.999 0.103 1.00 0.00 C ATOM 253 CE1 HIS A 19 -1.135 17.131 0.113 1.00 0.00 C ATOM 254 NE2 HIS A 19 -0.153 16.271 0.315 1.00 0.00 N ATOM 0 H HIS A 19 -3.373 12.968 1.711 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.555 15.222 0.247 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.511 13.074 -0.399 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.182 14.120 -1.635 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.061 14.083 0.189 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.063 18.205 0.204 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.801 16.512 0.584 1.00 0.00 H new ATOM 262 N GLY A 20 -5.553 12.141 0.083 1.00 0.00 N ATOM 263 CA GLY A 20 -6.575 11.272 -0.468 1.00 0.00 C ATOM 264 C GLY A 20 -5.991 10.134 -1.283 1.00 0.00 C ATOM 265 O GLY A 20 -6.721 9.411 -1.961 1.00 0.00 O ATOM 0 H GLY A 20 -5.033 11.747 0.867 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.176 10.862 0.344 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.246 11.858 -1.096 1.00 0.00 H new ATOM 269 N ARG A 21 -4.674 9.977 -1.217 1.00 0.00 N ATOM 270 CA ARG A 21 -3.992 8.921 -1.956 1.00 0.00 C ATOM 271 C ARG A 21 -3.752 7.703 -1.068 1.00 0.00 C ATOM 272 O ARG A 21 -2.918 7.737 -0.163 1.00 0.00 O ATOM 273 CB ARG A 21 -2.662 9.433 -2.509 1.00 0.00 C ATOM 274 CG ARG A 21 -2.818 10.422 -3.653 1.00 0.00 C ATOM 275 CD ARG A 21 -1.584 10.443 -4.542 1.00 0.00 C ATOM 276 NE ARG A 21 -1.873 10.985 -5.868 1.00 0.00 N ATOM 277 CZ ARG A 21 -1.038 10.896 -6.896 1.00 0.00 C ATOM 278 NH1 ARG A 21 0.132 10.289 -6.754 1.00 0.00 N ATOM 279 NH2 ARG A 21 -1.374 11.413 -8.071 1.00 0.00 N ATOM 0 H ARG A 21 -4.057 10.568 -0.659 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.632 8.623 -2.787 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.102 9.908 -1.703 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.070 8.584 -2.852 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.692 10.157 -4.248 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.996 11.420 -3.252 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.806 11.041 -4.068 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.192 9.431 -4.642 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.765 11.458 -6.011 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.393 9.889 -5.853 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.771 10.222 -7.546 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.274 11.879 -8.184 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.732 11.344 -8.861 1.00 0.00 H new ATOM 293 N VAL A 22 -4.489 6.630 -1.334 1.00 0.00 N ATOM 294 CA VAL A 22 -4.356 5.401 -0.560 1.00 0.00 C ATOM 295 C VAL A 22 -2.943 4.839 -0.659 1.00 0.00 C ATOM 296 O VAL A 22 -2.341 4.831 -1.734 1.00 0.00 O ATOM 297 CB VAL A 22 -5.357 4.330 -1.031 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.073 2.998 -0.353 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.784 4.781 -0.762 1.00 0.00 C ATOM 0 H VAL A 22 -5.184 6.586 -2.079 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.570 5.656 0.478 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.239 4.195 -2.106 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.791 2.254 -0.698 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.063 2.671 -0.601 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.162 3.113 0.727 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.479 4.012 -1.101 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.918 4.945 0.307 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.980 5.709 -1.299 1.00 0.00 H new ATOM 309 N TYR A 23 -2.417 4.370 0.467 1.00 0.00 N ATOM 310 CA TYR A 23 -1.072 3.807 0.507 1.00 0.00 C ATOM 311 C TYR A 23 -0.981 2.689 1.541 1.00 0.00 C ATOM 312 O TYR A 23 -1.622 2.743 2.590 1.00 0.00 O ATOM 313 CB TYR A 23 -0.050 4.898 0.827 1.00 0.00 C ATOM 314 CG TYR A 23 -0.168 5.447 2.230 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.385 4.771 3.312 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.835 6.641 2.477 1.00 0.00 C ATOM 317 CE1 TYR A 23 0.278 5.268 4.596 1.00 0.00 C ATOM 318 CE2 TYR A 23 -0.946 7.147 3.757 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.388 6.457 4.814 1.00 0.00 C ATOM 320 OH TYR A 23 -0.498 6.956 6.091 1.00 0.00 O ATOM 0 H TYR A 23 -2.901 4.368 1.365 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.851 3.388 -0.475 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.953 4.496 0.687 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.169 5.715 0.115 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.908 3.841 3.145 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.275 7.183 1.653 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.713 4.729 5.425 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.466 8.077 3.930 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.995 7.800 6.071 1.00 0.00 H new ATOM 330 N TYR A 24 -0.177 1.676 1.236 1.00 0.00 N ATOM 331 CA TYR A 24 -0.001 0.543 2.137 1.00 0.00 C ATOM 332 C TYR A 24 1.278 0.691 2.954 1.00 0.00 C ATOM 333 O TYR A 24 2.228 1.348 2.530 1.00 0.00 O ATOM 334 CB TYR A 24 0.036 -0.764 1.344 1.00 0.00 C ATOM 335 CG TYR A 24 -1.091 -0.899 0.344 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.348 -0.371 0.609 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.895 -1.551 -0.868 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.380 -0.491 -0.301 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.920 -1.674 -1.785 1.00 0.00 C ATOM 340 CZ TYR A 24 -3.161 -1.144 -1.498 1.00 0.00 C ATOM 341 OH TYR A 24 -4.185 -1.264 -2.408 1.00 0.00 O ATOM 0 H TYR A 24 0.363 1.616 0.372 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.848 0.521 2.823 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.988 -0.833 0.817 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.004 -1.602 2.040 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.522 0.142 1.543 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.075 -1.968 -1.096 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.352 -0.077 -0.078 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.751 -2.183 -2.723 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.866 -1.749 -3.198 1.00 0.00 H new ATOM 351 N VAL A 25 1.295 0.073 4.132 1.00 0.00 N ATOM 352 CA VAL A 25 2.457 0.134 5.010 1.00 0.00 C ATOM 353 C VAL A 25 2.882 -1.261 5.457 1.00 0.00 C ATOM 354 O VAL A 25 2.122 -1.972 6.113 1.00 0.00 O ATOM 355 CB VAL A 25 2.176 0.996 6.256 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.464 1.279 7.012 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.483 2.291 5.861 1.00 0.00 C ATOM 0 H VAL A 25 0.517 -0.475 4.499 1.00 0.00 H new ATOM 0 HA VAL A 25 3.263 0.591 4.436 1.00 0.00 H new ATOM 0 HB VAL A 25 1.511 0.442 6.918 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.245 1.889 7.888 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.915 0.338 7.328 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.157 1.813 6.362 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.292 2.888 6.753 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.122 2.852 5.179 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.538 2.062 5.368 1.00 0.00 H new ATOM 367 N ASP A 26 4.101 -1.646 5.097 1.00 0.00 N ATOM 368 CA ASP A 26 4.629 -2.956 5.461 1.00 0.00 C ATOM 369 C ASP A 26 5.267 -2.917 6.846 1.00 0.00 C ATOM 370 O ASP A 26 6.268 -2.234 7.062 1.00 0.00 O ATOM 371 CB ASP A 26 5.654 -3.421 4.425 1.00 0.00 C ATOM 372 CG ASP A 26 5.697 -4.931 4.294 1.00 0.00 C ATOM 373 OD1 ASP A 26 4.625 -5.541 4.109 1.00 0.00 O ATOM 374 OD2 ASP A 26 6.806 -5.502 4.375 1.00 0.00 O ATOM 0 H ASP A 26 4.743 -1.069 4.553 1.00 0.00 H new ATOM 0 HA ASP A 26 3.800 -3.663 5.482 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.414 -2.981 3.457 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.642 -3.055 4.705 1.00 0.00 H new ATOM 379 N HIS A 27 4.680 -3.657 7.782 1.00 0.00 N ATOM 380 CA HIS A 27 5.190 -3.707 9.147 1.00 0.00 C ATOM 381 C HIS A 27 6.467 -4.542 9.220 1.00 0.00 C ATOM 382 O HIS A 27 7.131 -4.589 10.255 1.00 0.00 O ATOM 383 CB HIS A 27 4.133 -4.288 10.088 1.00 0.00 C ATOM 384 CG HIS A 27 2.970 -3.374 10.319 1.00 0.00 C ATOM 385 ND1 HIS A 27 3.058 -2.217 11.065 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.687 -3.450 9.897 1.00 0.00 C ATOM 387 CE1 HIS A 27 1.879 -1.624 11.093 1.00 0.00 C ATOM 388 NE2 HIS A 27 1.028 -2.352 10.391 1.00 0.00 N ATOM 0 H HIS A 27 3.852 -4.230 7.620 1.00 0.00 H new ATOM 0 HA HIS A 27 5.424 -2.689 9.459 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.769 -5.229 9.675 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.599 -4.519 11.046 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.260 -4.230 9.285 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.649 -0.700 11.603 1.00 0.00 H new ATOM 0 HE2 HIS A 27 0.043 -2.134 10.241 1.00 0.00 H new ATOM 396 N VAL A 28 6.802 -5.198 8.113 1.00 0.00 N ATOM 397 CA VAL A 28 7.998 -6.028 8.051 1.00 0.00 C ATOM 398 C VAL A 28 9.128 -5.313 7.320 1.00 0.00 C ATOM 399 O VAL A 28 10.236 -5.190 7.839 1.00 0.00 O ATOM 400 CB VAL A 28 7.714 -7.370 7.347 1.00 0.00 C ATOM 401 CG1 VAL A 28 8.913 -8.297 7.461 1.00 0.00 C ATOM 402 CG2 VAL A 28 6.468 -8.022 7.927 1.00 0.00 C ATOM 0 H VAL A 28 6.262 -5.170 7.248 1.00 0.00 H new ATOM 0 HA VAL A 28 8.301 -6.222 9.080 1.00 0.00 H new ATOM 0 HB VAL A 28 7.536 -7.175 6.289 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.694 -9.239 6.958 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.780 -7.830 6.994 1.00 0.00 H new ATOM 0 HG13 VAL A 28 9.126 -8.488 8.513 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.282 -8.968 7.419 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.615 -8.205 8.991 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.613 -7.361 7.787 1.00 0.00 H new ATOM 412 N GLU A 29 8.838 -4.841 6.111 1.00 0.00 N ATOM 413 CA GLU A 29 9.830 -4.137 5.308 1.00 0.00 C ATOM 414 C GLU A 29 9.970 -2.688 5.763 1.00 0.00 C ATOM 415 O GLU A 29 10.988 -2.042 5.517 1.00 0.00 O ATOM 416 CB GLU A 29 9.446 -4.183 3.827 1.00 0.00 C ATOM 417 CG GLU A 29 9.718 -5.526 3.170 1.00 0.00 C ATOM 418 CD GLU A 29 9.037 -5.665 1.823 1.00 0.00 C ATOM 419 OE1 GLU A 29 7.824 -5.961 1.799 1.00 0.00 O ATOM 420 OE2 GLU A 29 9.716 -5.479 0.792 1.00 0.00 O ATOM 0 H GLU A 29 7.924 -4.934 5.667 1.00 0.00 H new ATOM 0 HA GLU A 29 10.789 -4.636 5.443 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.387 -3.947 3.727 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.997 -3.408 3.293 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.793 -5.654 3.044 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.377 -6.324 3.829 1.00 0.00 H new ATOM 427 N LYS A 30 8.937 -2.181 6.428 1.00 0.00 N ATOM 428 CA LYS A 30 8.942 -0.808 6.919 1.00 0.00 C ATOM 429 C LYS A 30 9.005 0.183 5.762 1.00 0.00 C ATOM 430 O LYS A 30 9.888 1.040 5.714 1.00 0.00 O ATOM 431 CB LYS A 30 10.128 -0.586 7.860 1.00 0.00 C ATOM 432 CG LYS A 30 9.870 0.467 8.925 1.00 0.00 C ATOM 433 CD LYS A 30 9.100 -0.108 10.103 1.00 0.00 C ATOM 434 CE LYS A 30 10.034 -0.744 11.122 1.00 0.00 C ATOM 435 NZ LYS A 30 10.656 0.273 12.015 1.00 0.00 N ATOM 0 H LYS A 30 8.085 -2.701 6.639 1.00 0.00 H new ATOM 0 HA LYS A 30 8.015 -0.641 7.467 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.377 -1.529 8.346 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.997 -0.291 7.272 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.819 0.874 9.273 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.309 1.295 8.491 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.521 0.682 10.582 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.388 -0.852 9.746 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.479 -1.464 11.723 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.816 -1.298 10.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.285 -0.200 12.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.206 0.946 11.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.911 0.784 12.530 1.00 0.00 H new ATOM 449 N ARG A 31 8.063 0.063 4.833 1.00 0.00 N ATOM 450 CA ARG A 31 8.012 0.949 3.676 1.00 0.00 C ATOM 451 C ARG A 31 6.575 1.360 3.368 1.00 0.00 C ATOM 452 O ARG A 31 5.625 0.678 3.756 1.00 0.00 O ATOM 453 CB ARG A 31 8.633 0.266 2.456 1.00 0.00 C ATOM 454 CG ARG A 31 7.763 -0.832 1.865 1.00 0.00 C ATOM 455 CD ARG A 31 8.585 -1.810 1.040 1.00 0.00 C ATOM 456 NE ARG A 31 7.799 -2.415 -0.033 1.00 0.00 N ATOM 457 CZ ARG A 31 7.351 -1.741 -1.086 1.00 0.00 C ATOM 458 NH1 ARG A 31 7.610 -0.446 -1.207 1.00 0.00 N ATOM 459 NH2 ARG A 31 6.643 -2.362 -2.021 1.00 0.00 N ATOM 0 H ARG A 31 7.324 -0.640 4.859 1.00 0.00 H new ATOM 0 HA ARG A 31 8.585 1.846 3.911 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.827 1.016 1.690 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.597 -0.158 2.739 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.256 -1.368 2.668 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.989 -0.387 1.240 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.444 -1.292 0.613 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.976 -2.593 1.689 1.00 0.00 H new ATOM 0 HE ARG A 31 7.582 -3.410 0.030 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.154 0.034 -0.490 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.265 0.070 -2.017 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.442 -3.358 -1.931 1.00 0.00 H new ATOM 0 HH22 ARG A 31 6.299 -1.843 -2.829 1.00 0.00 H new ATOM 473 N THR A 32 6.422 2.478 2.666 1.00 0.00 N ATOM 474 CA THR A 32 5.102 2.980 2.307 1.00 0.00 C ATOM 475 C THR A 32 4.991 3.207 0.804 1.00 0.00 C ATOM 476 O THR A 32 5.892 3.769 0.181 1.00 0.00 O ATOM 477 CB THR A 32 4.785 4.299 3.039 1.00 0.00 C ATOM 478 OG1 THR A 32 5.924 5.164 3.008 1.00 0.00 O ATOM 479 CG2 THR A 32 4.384 4.032 4.483 1.00 0.00 C ATOM 0 H THR A 32 7.196 3.053 2.335 1.00 0.00 H new ATOM 0 HA THR A 32 4.381 2.221 2.611 1.00 0.00 H new ATOM 0 HB THR A 32 3.951 4.781 2.528 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.713 6.000 3.474 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.165 4.977 4.980 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.498 3.397 4.503 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.202 3.530 5.001 1.00 0.00 H new ATOM 487 N THR A 33 3.877 2.769 0.224 1.00 0.00 N ATOM 488 CA THR A 33 3.648 2.924 -1.207 1.00 0.00 C ATOM 489 C THR A 33 2.175 3.176 -1.503 1.00 0.00 C ATOM 490 O THR A 33 1.295 2.581 -0.879 1.00 0.00 O ATOM 491 CB THR A 33 4.112 1.680 -1.988 1.00 0.00 C ATOM 492 OG1 THR A 33 3.796 1.828 -3.376 1.00 0.00 O ATOM 493 CG2 THR A 33 3.453 0.422 -1.444 1.00 0.00 C ATOM 0 H THR A 33 3.119 2.304 0.724 1.00 0.00 H new ATOM 0 HA THR A 33 4.233 3.785 -1.530 1.00 0.00 H new ATOM 0 HB THR A 33 5.191 1.585 -1.869 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.557 0.955 -3.752 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.796 -0.443 -2.011 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.719 0.296 -0.395 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.370 0.510 -1.536 1.00 0.00 H new ATOM 501 N TRP A 34 1.910 4.060 -2.458 1.00 0.00 N ATOM 502 CA TRP A 34 0.541 4.389 -2.838 1.00 0.00 C ATOM 503 C TRP A 34 -0.080 3.267 -3.663 1.00 0.00 C ATOM 504 O TRP A 34 -1.302 3.177 -3.782 1.00 0.00 O ATOM 505 CB TRP A 34 0.511 5.698 -3.629 1.00 0.00 C ATOM 506 CG TRP A 34 1.364 6.775 -3.030 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.654 7.078 -3.362 1.00 0.00 C ATOM 508 CD2 TRP A 34 0.991 7.689 -1.994 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.103 8.125 -2.595 1.00 0.00 N ATOM 510 CE2 TRP A 34 2.101 8.518 -1.749 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.177 7.888 -1.250 1.00 0.00 C ATOM 512 CZ2 TRP A 34 2.079 9.529 -0.790 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.198 8.891 -0.301 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.923 9.702 -0.077 1.00 0.00 C ATOM 0 H TRP A 34 2.625 4.562 -2.984 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.044 4.510 -1.926 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.845 5.505 -4.649 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.518 6.052 -3.692 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.235 6.569 -4.117 1.00 0.00 H new ATOM 0 HE1 TRP A 34 4.032 8.542 -2.647 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.046 7.269 -1.415 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.943 10.154 -0.616 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.094 9.053 0.279 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.874 10.478 0.672 1.00 0.00 H new ATOM 525 N ASP A 35 0.769 2.415 -4.228 1.00 0.00 N ATOM 526 CA ASP A 35 0.302 1.298 -5.040 1.00 0.00 C ATOM 527 C ASP A 35 0.562 -0.031 -4.338 1.00 0.00 C ATOM 528 O ASP A 35 1.029 -0.061 -3.199 1.00 0.00 O ATOM 529 CB ASP A 35 0.991 1.310 -6.406 1.00 0.00 C ATOM 530 CG ASP A 35 2.482 1.558 -6.301 1.00 0.00 C ATOM 531 OD1 ASP A 35 3.183 0.712 -5.705 1.00 0.00 O ATOM 532 OD2 ASP A 35 2.950 2.597 -6.811 1.00 0.00 O ATOM 0 H ASP A 35 1.783 2.477 -4.138 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.773 1.409 -5.182 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.819 0.356 -6.905 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.540 2.082 -7.030 1.00 0.00 H new ATOM 537 N ARG A 36 0.256 -1.127 -5.024 1.00 0.00 N ATOM 538 CA ARG A 36 0.452 -2.458 -4.464 1.00 0.00 C ATOM 539 C ARG A 36 1.934 -2.825 -4.444 1.00 0.00 C ATOM 540 O ARG A 36 2.745 -2.273 -5.187 1.00 0.00 O ATOM 541 CB ARG A 36 -0.328 -3.495 -5.272 1.00 0.00 C ATOM 542 CG ARG A 36 -1.813 -3.529 -4.947 1.00 0.00 C ATOM 543 CD ARG A 36 -2.115 -4.506 -3.821 1.00 0.00 C ATOM 544 NE ARG A 36 -3.546 -4.591 -3.539 1.00 0.00 N ATOM 545 CZ ARG A 36 -4.398 -5.302 -4.268 1.00 0.00 C ATOM 546 NH1 ARG A 36 -3.967 -5.988 -5.318 1.00 0.00 N ATOM 547 NH2 ARG A 36 -5.685 -5.329 -3.949 1.00 0.00 N ATOM 0 H ARG A 36 -0.129 -1.119 -5.969 1.00 0.00 H new ATOM 0 HA ARG A 36 0.081 -2.452 -3.439 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.202 -3.285 -6.334 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.098 -4.481 -5.089 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.147 -2.531 -4.664 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.375 -3.813 -5.837 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.739 -5.494 -4.087 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.586 -4.196 -2.920 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.911 -4.076 -2.738 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.978 -5.970 -5.568 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.624 -6.533 -5.876 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.022 -4.803 -3.143 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.338 -5.876 -4.510 1.00 0.00 H new ATOM 561 N PRO A 37 2.297 -3.777 -3.572 1.00 0.00 N ATOM 562 CA PRO A 37 3.682 -4.239 -3.434 1.00 0.00 C ATOM 563 C PRO A 37 4.152 -5.031 -4.648 1.00 0.00 C ATOM 564 O PRO A 37 5.351 -5.212 -4.856 1.00 0.00 O ATOM 565 CB PRO A 37 3.634 -5.134 -2.193 1.00 0.00 C ATOM 566 CG PRO A 37 2.223 -5.604 -2.118 1.00 0.00 C ATOM 567 CD PRO A 37 1.383 -4.479 -2.654 1.00 0.00 C ATOM 0 HA PRO A 37 4.384 -3.409 -3.350 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.326 -5.972 -2.282 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.915 -4.582 -1.296 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.082 -6.511 -2.706 1.00 0.00 H new ATOM 0 HG3 PRO A 37 1.945 -5.843 -1.091 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.499 -4.850 -3.173 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.033 -3.824 -1.856 1.00 0.00 H new ATOM 575 N SER A 38 3.200 -5.506 -5.445 1.00 0.00 N ATOM 576 CA SER A 38 3.517 -6.284 -6.636 1.00 0.00 C ATOM 577 C SER A 38 3.938 -5.371 -7.785 1.00 0.00 C ATOM 578 O SER A 38 3.360 -4.304 -7.989 1.00 0.00 O ATOM 579 CB SER A 38 2.312 -7.128 -7.057 1.00 0.00 C ATOM 580 OG SER A 38 1.137 -6.339 -7.127 1.00 0.00 O ATOM 0 H SER A 38 2.202 -5.365 -5.287 1.00 0.00 H new ATOM 0 HA SER A 38 4.349 -6.946 -6.396 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.505 -7.585 -8.027 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.166 -7.941 -6.345 1.00 0.00 H new ATOM 0 HG SER A 38 0.382 -6.901 -7.400 1.00 0.00 H new ATOM 586 N GLY A 39 4.951 -5.800 -8.533 1.00 0.00 N ATOM 587 CA GLY A 39 5.433 -5.012 -9.651 1.00 0.00 C ATOM 588 C GLY A 39 6.395 -3.922 -9.220 1.00 0.00 C ATOM 589 O GLY A 39 6.516 -3.605 -8.037 1.00 0.00 O ATOM 0 H GLY A 39 5.446 -6.679 -8.384 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.929 -5.668 -10.367 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.585 -4.561 -10.166 1.00 0.00 H new ATOM 593 N PRO A 40 7.100 -3.331 -10.195 1.00 0.00 N ATOM 594 CA PRO A 40 8.070 -2.262 -9.934 1.00 0.00 C ATOM 595 C PRO A 40 7.400 -0.964 -9.498 1.00 0.00 C ATOM 596 O PRO A 40 6.186 -0.919 -9.299 1.00 0.00 O ATOM 597 CB PRO A 40 8.765 -2.078 -11.285 1.00 0.00 C ATOM 598 CG PRO A 40 7.772 -2.547 -12.290 1.00 0.00 C ATOM 599 CD PRO A 40 7.006 -3.658 -11.627 1.00 0.00 C ATOM 0 HA PRO A 40 8.749 -2.517 -9.120 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.035 -1.035 -11.452 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.686 -2.658 -11.338 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.106 -1.737 -12.588 1.00 0.00 H new ATOM 0 HG3 PRO A 40 8.268 -2.900 -13.194 1.00 0.00 H new ATOM 0 HD2 PRO A 40 5.970 -3.689 -11.965 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.442 -4.633 -11.846 1.00 0.00 H new ATOM 607 N SER A 41 8.197 0.088 -9.351 1.00 0.00 N ATOM 608 CA SER A 41 7.681 1.386 -8.934 1.00 0.00 C ATOM 609 C SER A 41 7.535 2.322 -10.131 1.00 0.00 C ATOM 610 O SER A 41 6.489 2.941 -10.323 1.00 0.00 O ATOM 611 CB SER A 41 8.606 2.016 -7.891 1.00 0.00 C ATOM 612 OG SER A 41 9.872 2.325 -8.450 1.00 0.00 O ATOM 0 H SER A 41 9.204 0.067 -9.515 1.00 0.00 H new ATOM 0 HA SER A 41 6.697 1.233 -8.491 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.149 2.923 -7.496 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.733 1.331 -7.052 1.00 0.00 H new ATOM 0 HG SER A 41 10.443 2.728 -7.763 1.00 0.00 H new ATOM 618 N SER A 42 8.591 2.418 -10.932 1.00 0.00 N ATOM 619 CA SER A 42 8.582 3.280 -12.108 1.00 0.00 C ATOM 620 C SER A 42 7.611 2.753 -13.161 1.00 0.00 C ATOM 621 O SER A 42 7.822 1.687 -13.736 1.00 0.00 O ATOM 622 CB SER A 42 9.988 3.384 -12.702 1.00 0.00 C ATOM 623 OG SER A 42 9.940 3.765 -14.064 1.00 0.00 O ATOM 0 H SER A 42 9.464 1.910 -10.788 1.00 0.00 H new ATOM 0 HA SER A 42 8.252 4.271 -11.798 1.00 0.00 H new ATOM 0 HB2 SER A 42 10.571 4.112 -12.138 1.00 0.00 H new ATOM 0 HB3 SER A 42 10.498 2.425 -12.607 1.00 0.00 H new ATOM 0 HG SER A 42 10.851 3.826 -14.419 1.00 0.00 H new ATOM 629 N GLY A 43 6.546 3.510 -13.406 1.00 0.00 N ATOM 630 CA GLY A 43 5.559 3.104 -14.388 1.00 0.00 C ATOM 631 C GLY A 43 4.401 4.079 -14.484 1.00 0.00 C ATOM 632 O GLY A 43 3.816 4.210 -15.557 1.00 0.00 O ATOM 0 H GLY A 43 6.350 4.397 -12.942 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.037 3.015 -15.364 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.178 2.116 -14.129 1.00 0.00 H new TER 636 GLY A 43