USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 330 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 9 SER OG : rot 5:sc= 1.84 USER MOD Set 1.2: A 10 SER OG : rot -81:sc= 0.983 USER MOD Set 1.3: A 16 ASN : amide:sc= -1.26 K(o=1.6,f=-7.8!) USER MOD Single : A 1 ALA N :NH3+ 146:sc= 0.00272 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0.405 USER MOD Single : A 11 GLN :FLIP amide:sc= 0 F(o=-1.2!,f=0) USER MOD Single : A 14 THR OG1 : rot 12:sc= 1.02 USER MOD Single : A 18 SER OG : rot -84:sc= 1.31 USER MOD Single : A 23 HIS : no HD1:sc=-0.00557 X(o=-0.0056,f=-0.29) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -164:sc= -0.062 (180deg=-0.361) USER MOD Single : A 36 ASN : amide:sc= -0.131 K(o=-0.13,f=-2.4!) USER MOD Single : A 37 LYS NZ :NH3+ 165:sc= -0.045 (180deg=-0.3) USER MOD Single : A 40 HIS :FLIP no HD1:sc=-0.00229 F(o=-0.53,f=-0.0023) USER MOD Single : A 44 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.111) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.626 -14.117 -9.776 1.00 0.00 N ATOM 2 CA ALA A 1 -7.688 -13.102 -9.254 1.00 0.00 C ATOM 3 C ALA A 1 -6.874 -12.489 -10.384 1.00 0.00 C ATOM 4 O ALA A 1 -6.366 -13.197 -11.255 1.00 0.00 O ATOM 5 CB ALA A 1 -6.765 -13.715 -8.212 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.733 -14.881 -9.079 1.00 0.00 H new ATOM 0 H2 ALA A 1 -9.551 -13.676 -9.952 1.00 0.00 H new ATOM 0 H3 ALA A 1 -8.254 -14.509 -10.665 1.00 0.00 H new ATOM 0 HA ALA A 1 -8.271 -12.312 -8.781 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -6.081 -12.953 -7.839 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -7.358 -14.106 -7.386 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.193 -14.526 -8.664 1.00 0.00 H new ATOM 13 N THR A 2 -6.747 -11.173 -10.357 1.00 0.00 N ATOM 14 CA THR A 2 -5.995 -10.445 -11.361 1.00 0.00 C ATOM 15 C THR A 2 -5.820 -8.997 -10.909 1.00 0.00 C ATOM 16 O THR A 2 -6.752 -8.386 -10.377 1.00 0.00 O ATOM 17 CB THR A 2 -6.682 -10.508 -12.749 1.00 0.00 C ATOM 18 OG1 THR A 2 -5.854 -9.885 -13.738 1.00 0.00 O ATOM 19 CG2 THR A 2 -8.052 -9.840 -12.733 1.00 0.00 C ATOM 0 H THR A 2 -7.163 -10.581 -9.638 1.00 0.00 H new ATOM 0 HA THR A 2 -5.017 -10.914 -11.468 1.00 0.00 H new ATOM 0 HB THR A 2 -6.823 -11.560 -12.997 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.296 -9.932 -14.611 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.500 -9.905 -13.724 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.694 -10.344 -12.010 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.943 -8.792 -12.453 1.00 0.00 H new ATOM 27 N CYS A 3 -4.622 -8.459 -11.077 1.00 0.00 N ATOM 28 CA CYS A 3 -4.344 -7.101 -10.640 1.00 0.00 C ATOM 29 C CYS A 3 -3.440 -6.376 -11.634 1.00 0.00 C ATOM 30 O CYS A 3 -3.556 -6.563 -12.848 1.00 0.00 O ATOM 31 CB CYS A 3 -3.684 -7.132 -9.256 1.00 0.00 C ATOM 32 SG CYS A 3 -4.570 -8.134 -8.016 1.00 0.00 S ATOM 0 H CYS A 3 -3.832 -8.938 -11.510 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.287 -6.557 -10.584 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.670 -7.519 -9.360 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.599 -6.111 -8.885 1.00 0.00 H new ATOM 37 N ASP A 4 -2.542 -5.552 -11.103 1.00 0.00 N ATOM 38 CA ASP A 4 -1.603 -4.786 -11.908 1.00 0.00 C ATOM 39 C ASP A 4 -0.566 -4.168 -10.974 1.00 0.00 C ATOM 40 O ASP A 4 -0.573 -4.442 -9.772 1.00 0.00 O ATOM 41 CB ASP A 4 -2.349 -3.696 -12.700 1.00 0.00 C ATOM 42 CG ASP A 4 -1.554 -3.132 -13.869 1.00 0.00 C ATOM 43 OD1 ASP A 4 -0.359 -3.463 -14.013 1.00 0.00 O ATOM 44 OD2 ASP A 4 -2.124 -2.345 -14.650 1.00 0.00 O ATOM 0 H ASP A 4 -2.447 -5.398 -10.099 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.105 -5.435 -12.628 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.285 -4.109 -13.075 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.609 -2.882 -12.023 1.00 0.00 H new ATOM 49 N LEU A 5 0.306 -3.339 -11.516 1.00 0.00 N ATOM 50 CA LEU A 5 1.334 -2.681 -10.733 1.00 0.00 C ATOM 51 C LEU A 5 1.076 -1.188 -10.745 1.00 0.00 C ATOM 52 O LEU A 5 1.088 -0.530 -9.709 1.00 0.00 O ATOM 53 CB LEU A 5 2.735 -2.976 -11.293 1.00 0.00 C ATOM 54 CG LEU A 5 3.235 -4.425 -11.157 1.00 0.00 C ATOM 55 CD1 LEU A 5 3.024 -4.940 -9.742 1.00 0.00 C ATOM 56 CD2 LEU A 5 2.564 -5.339 -12.174 1.00 0.00 C ATOM 0 H LEU A 5 0.322 -3.103 -12.508 1.00 0.00 H new ATOM 0 HA LEU A 5 1.298 -3.061 -9.712 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.744 -2.709 -12.350 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.448 -2.320 -10.793 1.00 0.00 H new ATOM 0 HG LEU A 5 4.305 -4.428 -11.364 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.385 -5.966 -9.671 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.574 -4.312 -9.041 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.962 -4.911 -9.499 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.938 -6.355 -12.052 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.485 -5.328 -12.017 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.787 -4.988 -13.182 1.00 0.00 H new ATOM 68 N ALA A 6 0.813 -0.665 -11.934 1.00 0.00 N ATOM 69 CA ALA A 6 0.526 0.744 -12.089 1.00 0.00 C ATOM 70 C ALA A 6 -0.288 0.996 -13.347 1.00 0.00 C ATOM 71 O ALA A 6 0.057 0.523 -14.433 1.00 0.00 O ATOM 72 CB ALA A 6 1.812 1.556 -12.109 1.00 0.00 C ATOM 0 H ALA A 6 0.794 -1.200 -12.802 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.067 1.064 -11.232 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.573 2.613 -12.226 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.351 1.408 -11.173 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.435 1.230 -12.942 1.00 0.00 H new ATOM 78 N SER A 7 -1.366 1.743 -13.190 1.00 0.00 N ATOM 79 CA SER A 7 -2.251 2.074 -14.290 1.00 0.00 C ATOM 80 C SER A 7 -3.138 3.249 -13.876 1.00 0.00 C ATOM 81 O SER A 7 -2.691 4.136 -13.145 1.00 0.00 O ATOM 82 CB SER A 7 -3.099 0.846 -14.665 1.00 0.00 C ATOM 83 OG SER A 7 -3.872 1.078 -15.833 1.00 0.00 O ATOM 0 H SER A 7 -1.652 2.138 -12.294 1.00 0.00 H new ATOM 0 HA SER A 7 -1.670 2.362 -15.166 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.446 -0.012 -14.825 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.760 0.593 -13.836 1.00 0.00 H new ATOM 0 HG SER A 7 -4.396 0.277 -16.043 1.00 0.00 H new ATOM 89 N PHE A 8 -4.384 3.246 -14.319 1.00 0.00 N ATOM 90 CA PHE A 8 -5.319 4.304 -13.973 1.00 0.00 C ATOM 91 C PHE A 8 -6.561 3.705 -13.335 1.00 0.00 C ATOM 92 O PHE A 8 -7.006 4.149 -12.275 1.00 0.00 O ATOM 93 CB PHE A 8 -5.688 5.121 -15.214 1.00 0.00 C ATOM 94 CG PHE A 8 -6.598 6.282 -14.926 1.00 0.00 C ATOM 95 CD1 PHE A 8 -6.351 7.127 -13.856 1.00 0.00 C ATOM 96 CD2 PHE A 8 -7.701 6.525 -15.725 1.00 0.00 C ATOM 97 CE1 PHE A 8 -7.189 8.193 -13.590 1.00 0.00 C ATOM 98 CE2 PHE A 8 -8.542 7.589 -15.464 1.00 0.00 C ATOM 99 CZ PHE A 8 -8.286 8.423 -14.394 1.00 0.00 C ATOM 0 H PHE A 8 -4.773 2.520 -14.921 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.845 4.975 -13.256 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.774 5.493 -15.677 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.169 4.465 -15.940 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.494 6.950 -13.223 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -7.907 5.875 -16.563 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.985 8.845 -12.754 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.399 7.768 -16.096 1.00 0.00 H new ATOM 0 HZ PHE A 8 -8.944 9.254 -14.187 1.00 0.00 H new ATOM 109 N SER A 9 -7.090 2.688 -14.000 1.00 0.00 N ATOM 110 CA SER A 9 -8.284 1.949 -13.570 1.00 0.00 C ATOM 111 C SER A 9 -9.496 2.867 -13.372 1.00 0.00 C ATOM 112 O SER A 9 -9.426 4.073 -13.627 1.00 0.00 O ATOM 113 CB SER A 9 -8.003 1.124 -12.298 1.00 0.00 C ATOM 114 OG SER A 9 -7.685 1.942 -11.182 1.00 0.00 O ATOM 0 H SER A 9 -6.697 2.340 -14.875 1.00 0.00 H new ATOM 0 HA SER A 9 -8.533 1.258 -14.376 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.876 0.516 -12.062 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.178 0.437 -12.488 1.00 0.00 H new ATOM 0 HG SER A 9 -7.780 2.885 -11.430 1.00 0.00 H new ATOM 120 N SER A 10 -10.609 2.273 -12.929 1.00 0.00 N ATOM 121 CA SER A 10 -11.857 3.003 -12.693 1.00 0.00 C ATOM 122 C SER A 10 -12.433 3.574 -13.992 1.00 0.00 C ATOM 123 O SER A 10 -11.796 3.509 -15.044 1.00 0.00 O ATOM 124 CB SER A 10 -11.635 4.111 -11.661 1.00 0.00 C ATOM 125 OG SER A 10 -11.175 3.561 -10.437 1.00 0.00 O ATOM 0 H SER A 10 -10.669 1.275 -12.725 1.00 0.00 H new ATOM 0 HA SER A 10 -12.588 2.298 -12.298 1.00 0.00 H new ATOM 0 HB2 SER A 10 -10.908 4.830 -12.040 1.00 0.00 H new ATOM 0 HB3 SER A 10 -12.565 4.655 -11.496 1.00 0.00 H new ATOM 0 HG SER A 10 -11.936 3.207 -9.931 1.00 0.00 H new ATOM 131 N GLN A 11 -13.657 4.107 -13.914 1.00 0.00 N ATOM 132 CA GLN A 11 -14.341 4.672 -15.082 1.00 0.00 C ATOM 133 C GLN A 11 -14.449 3.620 -16.184 1.00 0.00 C ATOM 134 O GLN A 11 -14.394 3.914 -17.380 1.00 0.00 O ATOM 135 CB GLN A 11 -13.618 5.931 -15.568 1.00 0.00 C ATOM 136 CG GLN A 11 -13.649 7.054 -14.542 1.00 0.00 C ATOM 137 CD GLN A 11 -12.804 8.255 -14.922 1.00 0.00 C ATOM 138 OE1 GLN A 11 -12.091 8.171 -16.033 1.00 0.00 O flip ATOM 139 NE2 GLN A 11 -12.792 9.260 -14.208 1.00 0.00 N flip ATOM 0 H GLN A 11 -14.196 4.159 -13.050 1.00 0.00 H new ATOM 0 HA GLN A 11 -15.352 4.965 -14.799 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.582 5.684 -15.800 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -14.079 6.276 -16.494 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.681 7.377 -14.402 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -13.303 6.667 -13.583 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -13.355 9.289 -13.358 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -12.219 10.063 -14.467 1.00 0.00 H new ATOM 148 N TRP A 12 -14.609 2.392 -15.727 1.00 0.00 N ATOM 149 CA TRP A 12 -14.740 1.214 -16.563 1.00 0.00 C ATOM 150 C TRP A 12 -15.264 0.114 -15.657 1.00 0.00 C ATOM 151 O TRP A 12 -14.508 -0.750 -15.207 1.00 0.00 O ATOM 152 CB TRP A 12 -13.389 0.818 -17.170 1.00 0.00 C ATOM 153 CG TRP A 12 -13.491 -0.271 -18.192 1.00 0.00 C ATOM 154 CD1 TRP A 12 -13.069 -1.562 -18.058 1.00 0.00 C ATOM 155 CD2 TRP A 12 -14.039 -0.161 -19.511 1.00 0.00 C ATOM 156 NE1 TRP A 12 -13.333 -2.266 -19.207 1.00 0.00 N ATOM 157 CE2 TRP A 12 -13.926 -1.427 -20.115 1.00 0.00 C ATOM 158 CE3 TRP A 12 -14.619 0.884 -20.237 1.00 0.00 C ATOM 159 CZ2 TRP A 12 -14.369 -1.674 -21.411 1.00 0.00 C ATOM 160 CZ3 TRP A 12 -15.057 0.636 -21.524 1.00 0.00 C ATOM 161 CH2 TRP A 12 -14.932 -0.634 -22.099 1.00 0.00 C ATOM 0 H TRP A 12 -14.653 2.181 -14.730 1.00 0.00 H new ATOM 0 HA TRP A 12 -15.414 1.398 -17.400 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -12.935 1.696 -17.630 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -12.721 0.495 -16.371 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -12.596 -1.970 -17.177 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -13.122 -3.252 -19.360 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -14.723 1.866 -19.800 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -14.272 -2.652 -21.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -15.503 1.436 -22.096 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -15.287 -0.796 -23.106 1.00 0.00 H new ATOM 172 N VAL A 13 -16.546 0.239 -15.320 1.00 0.00 N ATOM 173 CA VAL A 13 -17.221 -0.647 -14.380 1.00 0.00 C ATOM 174 C VAL A 13 -16.901 -0.145 -12.978 1.00 0.00 C ATOM 175 O VAL A 13 -15.732 0.057 -12.645 1.00 0.00 O ATOM 176 CB VAL A 13 -16.817 -2.132 -14.536 1.00 0.00 C ATOM 177 CG1 VAL A 13 -17.424 -2.984 -13.430 1.00 0.00 C ATOM 178 CG2 VAL A 13 -17.237 -2.659 -15.900 1.00 0.00 C ATOM 0 H VAL A 13 -17.151 0.968 -15.698 1.00 0.00 H new ATOM 0 HA VAL A 13 -18.292 -0.621 -14.580 1.00 0.00 H new ATOM 0 HB VAL A 13 -15.732 -2.195 -14.456 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -17.123 -4.023 -13.565 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -17.073 -2.627 -12.462 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -18.511 -2.913 -13.471 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -16.945 -3.705 -15.992 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -18.319 -2.574 -16.006 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -16.749 -2.076 -16.681 1.00 0.00 H new ATOM 188 N THR A 14 -17.947 0.118 -12.193 1.00 0.00 N ATOM 189 CA THR A 14 -17.812 0.673 -10.843 1.00 0.00 C ATOM 190 C THR A 14 -17.011 1.980 -10.889 1.00 0.00 C ATOM 191 O THR A 14 -15.793 1.996 -10.712 1.00 0.00 O ATOM 192 CB THR A 14 -17.194 -0.323 -9.826 1.00 0.00 C ATOM 193 OG1 THR A 14 -15.897 -0.771 -10.244 1.00 0.00 O ATOM 194 CG2 THR A 14 -18.105 -1.526 -9.636 1.00 0.00 C ATOM 0 H THR A 14 -18.913 -0.048 -12.475 1.00 0.00 H new ATOM 0 HA THR A 14 -18.820 0.878 -10.483 1.00 0.00 H new ATOM 0 HB THR A 14 -17.087 0.208 -8.880 1.00 0.00 H new ATOM 0 HG1 THR A 14 -15.584 -0.217 -10.989 1.00 0.00 H new ATOM 0 HG21 THR A 14 -17.655 -2.213 -8.920 1.00 0.00 H new ATOM 0 HG22 THR A 14 -19.073 -1.194 -9.261 1.00 0.00 H new ATOM 0 HG23 THR A 14 -18.240 -2.034 -10.591 1.00 0.00 H new ATOM 202 N PRO A 15 -17.702 3.094 -11.181 1.00 0.00 N ATOM 203 CA PRO A 15 -17.093 4.428 -11.309 1.00 0.00 C ATOM 204 C PRO A 15 -16.567 5.009 -9.994 1.00 0.00 C ATOM 205 O PRO A 15 -17.006 6.075 -9.559 1.00 0.00 O ATOM 206 CB PRO A 15 -18.233 5.303 -11.853 1.00 0.00 C ATOM 207 CG PRO A 15 -19.284 4.351 -12.310 1.00 0.00 C ATOM 208 CD PRO A 15 -19.143 3.135 -11.446 1.00 0.00 C ATOM 0 HA PRO A 15 -16.213 4.382 -11.951 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -18.617 5.971 -11.082 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -17.888 5.930 -12.675 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -20.277 4.788 -12.209 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -19.152 4.100 -13.362 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -19.722 3.222 -10.526 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -19.487 2.235 -11.955 1.00 0.00 H new ATOM 216 N ASN A 16 -15.615 4.325 -9.377 1.00 0.00 N ATOM 217 CA ASN A 16 -15.017 4.789 -8.137 1.00 0.00 C ATOM 218 C ASN A 16 -13.906 5.794 -8.453 1.00 0.00 C ATOM 219 O ASN A 16 -13.994 6.522 -9.445 1.00 0.00 O ATOM 220 CB ASN A 16 -14.486 3.596 -7.332 1.00 0.00 C ATOM 221 CG ASN A 16 -13.343 2.870 -8.020 1.00 0.00 C ATOM 222 OD1 ASN A 16 -13.385 2.603 -9.219 1.00 0.00 O ATOM 223 ND2 ASN A 16 -12.315 2.538 -7.259 1.00 0.00 N ATOM 0 H ASN A 16 -15.239 3.441 -9.719 1.00 0.00 H new ATOM 0 HA ASN A 16 -15.769 5.291 -7.528 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -14.150 3.946 -6.356 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -15.301 2.893 -7.156 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -11.520 2.043 -7.663 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -12.316 2.777 -6.267 1.00 0.00 H new ATOM 230 N ASP A 17 -12.862 5.842 -7.636 1.00 0.00 N ATOM 231 CA ASP A 17 -11.770 6.779 -7.887 1.00 0.00 C ATOM 232 C ASP A 17 -10.472 6.065 -8.263 1.00 0.00 C ATOM 233 O ASP A 17 -9.643 6.628 -8.977 1.00 0.00 O ATOM 234 CB ASP A 17 -11.548 7.740 -6.703 1.00 0.00 C ATOM 235 CG ASP A 17 -11.160 7.061 -5.403 1.00 0.00 C ATOM 236 OD1 ASP A 17 -10.086 6.429 -5.340 1.00 0.00 O ATOM 237 OD2 ASP A 17 -11.922 7.186 -4.417 1.00 0.00 O ATOM 0 H ASP A 17 -12.746 5.256 -6.809 1.00 0.00 H new ATOM 0 HA ASP A 17 -12.074 7.379 -8.745 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -10.769 8.453 -6.972 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -12.461 8.312 -6.540 1.00 0.00 H new ATOM 242 N SER A 18 -10.290 4.832 -7.800 1.00 0.00 N ATOM 243 CA SER A 18 -9.084 4.084 -8.119 1.00 0.00 C ATOM 244 C SER A 18 -9.210 2.616 -7.740 1.00 0.00 C ATOM 245 O SER A 18 -9.048 2.243 -6.578 1.00 0.00 O ATOM 246 CB SER A 18 -7.883 4.695 -7.407 1.00 0.00 C ATOM 247 OG SER A 18 -8.111 4.826 -6.014 1.00 0.00 O ATOM 0 H SER A 18 -10.956 4.336 -7.209 1.00 0.00 H new ATOM 0 HA SER A 18 -8.941 4.141 -9.198 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.004 4.072 -7.575 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.666 5.674 -7.834 1.00 0.00 H new ATOM 0 HG SER A 18 -8.602 5.656 -5.840 1.00 0.00 H new ATOM 253 N LEU A 19 -9.476 1.784 -8.729 1.00 0.00 N ATOM 254 CA LEU A 19 -9.592 0.352 -8.502 1.00 0.00 C ATOM 255 C LEU A 19 -8.222 -0.235 -8.195 1.00 0.00 C ATOM 256 O LEU A 19 -8.060 -1.010 -7.253 1.00 0.00 O ATOM 257 CB LEU A 19 -10.194 -0.345 -9.726 1.00 0.00 C ATOM 258 CG LEU A 19 -11.656 -0.014 -10.008 1.00 0.00 C ATOM 259 CD1 LEU A 19 -12.089 -0.589 -11.347 1.00 0.00 C ATOM 260 CD2 LEU A 19 -12.543 -0.547 -8.892 1.00 0.00 C ATOM 0 H LEU A 19 -9.616 2.073 -9.697 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.254 0.190 -7.652 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.603 -0.080 -10.602 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -10.101 -1.423 -9.593 1.00 0.00 H new ATOM 0 HG LEU A 19 -11.760 1.070 -10.051 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -13.135 -0.341 -11.528 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.473 -0.166 -12.141 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.970 -1.672 -11.333 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -13.584 -0.303 -9.107 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -12.430 -1.629 -8.823 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -12.251 -0.091 -7.946 1.00 0.00 H new ATOM 272 N CYS A 20 -7.236 0.147 -8.999 1.00 0.00 N ATOM 273 CA CYS A 20 -5.873 -0.340 -8.831 1.00 0.00 C ATOM 274 C CYS A 20 -4.865 0.690 -9.334 1.00 0.00 C ATOM 275 O CYS A 20 -4.091 0.405 -10.250 1.00 0.00 O ATOM 276 CB CYS A 20 -5.674 -1.652 -9.606 1.00 0.00 C ATOM 277 SG CYS A 20 -6.822 -2.995 -9.150 1.00 0.00 S ATOM 0 H CYS A 20 -7.357 0.796 -9.777 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.710 -0.514 -7.767 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.782 -1.448 -10.671 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.652 -1.998 -9.449 1.00 0.00 H new ATOM 282 N ALA A 21 -4.865 1.888 -8.748 1.00 0.00 N ATOM 283 CA ALA A 21 -3.929 2.917 -9.185 1.00 0.00 C ATOM 284 C ALA A 21 -3.794 4.078 -8.207 1.00 0.00 C ATOM 285 O ALA A 21 -2.868 4.093 -7.406 1.00 0.00 O ATOM 286 CB ALA A 21 -4.327 3.443 -10.553 1.00 0.00 C ATOM 0 H ALA A 21 -5.487 2.163 -7.988 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.953 2.435 -9.234 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.620 4.211 -10.867 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.319 2.625 -11.274 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.328 3.871 -10.501 1.00 0.00 H new ATOM 292 N ALA A 22 -4.683 5.069 -8.313 1.00 0.00 N ATOM 293 CA ALA A 22 -4.616 6.271 -7.470 1.00 0.00 C ATOM 294 C ALA A 22 -4.415 5.958 -5.988 1.00 0.00 C ATOM 295 O ALA A 22 -3.596 6.597 -5.338 1.00 0.00 O ATOM 296 CB ALA A 22 -5.843 7.145 -7.674 1.00 0.00 C ATOM 0 H ALA A 22 -5.459 5.065 -8.974 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.731 6.820 -7.792 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.770 8.028 -7.039 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.901 7.452 -8.718 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.739 6.582 -7.411 1.00 0.00 H new ATOM 302 N HIS A 23 -5.142 4.979 -5.455 1.00 0.00 N ATOM 303 CA HIS A 23 -5.004 4.611 -4.045 1.00 0.00 C ATOM 304 C HIS A 23 -3.545 4.291 -3.732 1.00 0.00 C ATOM 305 O HIS A 23 -3.010 4.689 -2.697 1.00 0.00 O ATOM 306 CB HIS A 23 -5.885 3.404 -3.711 1.00 0.00 C ATOM 307 CG HIS A 23 -6.205 3.268 -2.252 1.00 0.00 C ATOM 308 ND1 HIS A 23 -5.253 3.076 -1.273 1.00 0.00 N ATOM 309 CD2 HIS A 23 -7.392 3.315 -1.609 1.00 0.00 C ATOM 310 CE1 HIS A 23 -5.846 3.013 -0.096 1.00 0.00 C ATOM 311 NE2 HIS A 23 -7.145 3.158 -0.270 1.00 0.00 N ATOM 0 H HIS A 23 -5.828 4.429 -5.972 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.328 5.454 -3.435 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.817 3.481 -4.271 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -5.384 2.497 -4.049 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -8.360 3.452 -2.067 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.350 2.867 0.852 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -7.849 3.154 0.469 1.00 0.00 H new ATOM 320 N CYS A 24 -2.908 3.587 -4.652 1.00 0.00 N ATOM 321 CA CYS A 24 -1.510 3.221 -4.510 1.00 0.00 C ATOM 322 C CYS A 24 -0.601 4.418 -4.810 1.00 0.00 C ATOM 323 O CYS A 24 0.288 4.748 -4.027 1.00 0.00 O ATOM 324 CB CYS A 24 -1.171 2.064 -5.461 1.00 0.00 C ATOM 325 SG CYS A 24 -2.081 0.514 -5.140 1.00 0.00 S ATOM 0 H CYS A 24 -3.342 3.255 -5.513 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.342 2.906 -3.480 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.374 2.382 -6.484 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.102 1.861 -5.396 1.00 0.00 H new ATOM 330 N LEU A 25 -0.827 5.041 -5.962 1.00 0.00 N ATOM 331 CA LEU A 25 -0.034 6.182 -6.424 1.00 0.00 C ATOM 332 C LEU A 25 -0.011 7.346 -5.431 1.00 0.00 C ATOM 333 O LEU A 25 1.050 7.910 -5.165 1.00 0.00 O ATOM 334 CB LEU A 25 -0.560 6.672 -7.779 1.00 0.00 C ATOM 335 CG LEU A 25 0.020 5.974 -9.019 1.00 0.00 C ATOM 336 CD1 LEU A 25 -0.191 4.467 -8.966 1.00 0.00 C ATOM 337 CD2 LEU A 25 -0.607 6.547 -10.279 1.00 0.00 C ATOM 0 H LEU A 25 -1.569 4.769 -6.607 1.00 0.00 H new ATOM 0 HA LEU A 25 0.992 5.827 -6.520 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.643 6.550 -7.791 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.358 7.740 -7.860 1.00 0.00 H new ATOM 0 HG LEU A 25 1.094 6.157 -9.034 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.232 4.009 -9.860 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.301 4.062 -8.082 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.258 4.250 -8.918 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.190 6.046 -11.153 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.685 6.391 -10.252 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.396 7.615 -10.337 1.00 0.00 H new ATOM 349 N VAL A 26 -1.171 7.712 -4.897 1.00 0.00 N ATOM 350 CA VAL A 26 -1.262 8.823 -3.950 1.00 0.00 C ATOM 351 C VAL A 26 -0.439 8.551 -2.692 1.00 0.00 C ATOM 352 O VAL A 26 0.237 9.443 -2.179 1.00 0.00 O ATOM 353 CB VAL A 26 -2.732 9.118 -3.559 1.00 0.00 C ATOM 354 CG1 VAL A 26 -2.807 10.158 -2.450 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.523 9.587 -4.771 1.00 0.00 C ATOM 0 H VAL A 26 -2.061 7.258 -5.102 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.854 9.700 -4.453 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.171 8.192 -3.188 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.850 10.345 -2.196 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.280 9.790 -1.570 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.344 11.085 -2.789 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.553 9.789 -4.477 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.074 10.497 -5.169 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.510 8.811 -5.537 1.00 0.00 H new ATOM 365 N LYS A 27 -0.499 7.321 -2.200 1.00 0.00 N ATOM 366 CA LYS A 27 0.241 6.945 -1.000 1.00 0.00 C ATOM 367 C LYS A 27 1.717 6.669 -1.303 1.00 0.00 C ATOM 368 O LYS A 27 2.498 6.373 -0.397 1.00 0.00 O ATOM 369 CB LYS A 27 -0.410 5.732 -0.334 1.00 0.00 C ATOM 370 CG LYS A 27 -1.825 6.003 0.155 1.00 0.00 C ATOM 371 CD LYS A 27 -1.869 7.219 1.066 1.00 0.00 C ATOM 372 CE LYS A 27 -3.287 7.559 1.486 1.00 0.00 C ATOM 373 NZ LYS A 27 -3.344 8.829 2.256 1.00 0.00 N ATOM 0 H LYS A 27 -1.050 6.568 -2.611 1.00 0.00 H new ATOM 0 HA LYS A 27 0.205 7.789 -0.311 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.430 4.904 -1.043 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.204 5.415 0.509 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.484 6.161 -0.699 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.201 5.131 0.690 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.263 7.031 1.952 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.427 8.073 0.553 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.918 7.641 0.601 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.691 6.748 2.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.329 9.028 2.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.762 8.742 3.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.982 9.607 1.669 1.00 0.00 H new ATOM 387 N GLY A 28 2.093 6.785 -2.569 1.00 0.00 N ATOM 388 CA GLY A 28 3.473 6.565 -2.963 1.00 0.00 C ATOM 389 C GLY A 28 3.836 5.097 -3.094 1.00 0.00 C ATOM 390 O GLY A 28 4.914 4.679 -2.675 1.00 0.00 O ATOM 0 H GLY A 28 1.465 7.029 -3.335 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.655 7.063 -3.915 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.131 7.030 -2.229 1.00 0.00 H new ATOM 394 N TYR A 29 2.948 4.317 -3.692 1.00 0.00 N ATOM 395 CA TYR A 29 3.189 2.893 -3.896 1.00 0.00 C ATOM 396 C TYR A 29 2.828 2.497 -5.320 1.00 0.00 C ATOM 397 O TYR A 29 1.725 2.774 -5.780 1.00 0.00 O ATOM 398 CB TYR A 29 2.348 2.042 -2.934 1.00 0.00 C ATOM 399 CG TYR A 29 2.612 2.285 -1.463 1.00 0.00 C ATOM 400 CD1 TYR A 29 3.636 1.624 -0.800 1.00 0.00 C ATOM 401 CD2 TYR A 29 1.818 3.158 -0.734 1.00 0.00 C ATOM 402 CE1 TYR A 29 3.865 1.828 0.546 1.00 0.00 C ATOM 403 CE2 TYR A 29 2.042 3.370 0.611 1.00 0.00 C ATOM 404 CZ TYR A 29 3.066 2.704 1.245 1.00 0.00 C ATOM 405 OH TYR A 29 3.288 2.913 2.586 1.00 0.00 O ATOM 0 H TYR A 29 2.050 4.646 -4.046 1.00 0.00 H new ATOM 0 HA TYR A 29 4.247 2.713 -3.707 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.293 2.231 -3.134 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.530 0.989 -3.151 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.265 0.937 -1.347 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.011 3.680 -1.227 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.665 1.304 1.047 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.417 4.055 1.164 1.00 0.00 H new ATOM 0 HH TYR A 29 2.637 3.561 2.928 1.00 0.00 H new ATOM 415 N ARG A 30 3.728 1.818 -6.011 1.00 0.00 N ATOM 416 CA ARG A 30 3.438 1.366 -7.366 1.00 0.00 C ATOM 417 C ARG A 30 2.946 -0.079 -7.305 1.00 0.00 C ATOM 418 O ARG A 30 3.544 -1.000 -7.864 1.00 0.00 O ATOM 419 CB ARG A 30 4.638 1.536 -8.322 1.00 0.00 C ATOM 420 CG ARG A 30 5.886 0.731 -7.982 1.00 0.00 C ATOM 421 CD ARG A 30 6.687 1.350 -6.851 1.00 0.00 C ATOM 422 NE ARG A 30 7.951 0.647 -6.647 1.00 0.00 N ATOM 423 CZ ARG A 30 9.032 0.813 -7.407 1.00 0.00 C ATOM 424 NH1 ARG A 30 9.054 1.748 -8.350 1.00 0.00 N ATOM 425 NH2 ARG A 30 10.101 0.051 -7.214 1.00 0.00 N ATOM 0 H ARG A 30 4.654 1.569 -5.664 1.00 0.00 H new ATOM 0 HA ARG A 30 2.654 1.996 -7.786 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.317 1.263 -9.327 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.908 2.592 -8.349 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.596 -0.283 -7.705 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.516 0.652 -8.868 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.884 2.399 -7.074 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.102 1.324 -5.932 1.00 0.00 H new ATOM 0 HE ARG A 30 8.010 -0.014 -5.872 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.240 2.345 -8.496 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.885 1.870 -8.928 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.094 -0.661 -6.484 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.929 0.178 -7.796 1.00 0.00 H new ATOM 439 N GLY A 31 1.854 -0.254 -6.572 1.00 0.00 N ATOM 440 CA GLY A 31 1.275 -1.563 -6.378 1.00 0.00 C ATOM 441 C GLY A 31 1.893 -2.250 -5.182 1.00 0.00 C ATOM 442 O GLY A 31 2.318 -1.583 -4.235 1.00 0.00 O ATOM 0 H GLY A 31 1.355 0.502 -6.103 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.198 -1.472 -6.235 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.428 -2.169 -7.271 1.00 0.00 H new ATOM 446 N GLY A 32 1.954 -3.568 -5.215 1.00 0.00 N ATOM 447 CA GLY A 32 2.541 -4.309 -4.118 1.00 0.00 C ATOM 448 C GLY A 32 2.423 -5.799 -4.315 1.00 0.00 C ATOM 449 O GLY A 32 3.423 -6.490 -4.514 1.00 0.00 O ATOM 0 H GLY A 32 1.607 -4.142 -5.983 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.592 -4.039 -4.019 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.051 -4.027 -3.186 1.00 0.00 H new ATOM 453 N TYR A 33 1.196 -6.293 -4.281 1.00 0.00 N ATOM 454 CA TYR A 33 0.931 -7.709 -4.472 1.00 0.00 C ATOM 455 C TYR A 33 -0.527 -7.913 -4.845 1.00 0.00 C ATOM 456 O TYR A 33 -1.403 -7.168 -4.397 1.00 0.00 O ATOM 457 CB TYR A 33 1.301 -8.520 -3.218 1.00 0.00 C ATOM 458 CG TYR A 33 0.493 -8.189 -1.979 1.00 0.00 C ATOM 459 CD1 TYR A 33 -0.786 -8.703 -1.798 1.00 0.00 C ATOM 460 CD2 TYR A 33 1.022 -7.386 -0.978 1.00 0.00 C ATOM 461 CE1 TYR A 33 -1.515 -8.419 -0.662 1.00 0.00 C ATOM 462 CE2 TYR A 33 0.298 -7.102 0.162 1.00 0.00 C ATOM 463 CZ TYR A 33 -0.967 -7.619 0.315 1.00 0.00 C ATOM 464 OH TYR A 33 -1.686 -7.343 1.454 1.00 0.00 O ATOM 0 H TYR A 33 0.362 -5.728 -4.121 1.00 0.00 H new ATOM 0 HA TYR A 33 1.556 -8.073 -5.287 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.179 -9.580 -3.440 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.357 -8.360 -2.999 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.216 -9.336 -2.560 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.015 -6.977 -1.093 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.510 -8.822 -0.540 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.724 -6.475 0.932 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.157 -6.766 2.043 1.00 0.00 H new ATOM 474 N CYS A 34 -0.785 -8.895 -5.684 1.00 0.00 N ATOM 475 CA CYS A 34 -2.137 -9.172 -6.129 1.00 0.00 C ATOM 476 C CYS A 34 -2.866 -10.070 -5.143 1.00 0.00 C ATOM 477 O CYS A 34 -2.313 -11.063 -4.661 1.00 0.00 O ATOM 478 CB CYS A 34 -2.124 -9.828 -7.507 1.00 0.00 C ATOM 479 SG CYS A 34 -3.774 -9.985 -8.257 1.00 0.00 S ATOM 0 H CYS A 34 -0.075 -9.516 -6.073 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.666 -8.221 -6.189 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.486 -9.245 -8.171 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.676 -10.818 -7.424 1.00 0.00 H new ATOM 484 N LYS A 35 -4.113 -9.734 -4.863 1.00 0.00 N ATOM 485 CA LYS A 35 -4.928 -10.519 -3.963 1.00 0.00 C ATOM 486 C LYS A 35 -6.208 -10.921 -4.678 1.00 0.00 C ATOM 487 O LYS A 35 -6.718 -10.164 -5.503 1.00 0.00 O ATOM 488 CB LYS A 35 -5.236 -9.735 -2.684 1.00 0.00 C ATOM 489 CG LYS A 35 -6.098 -10.499 -1.691 1.00 0.00 C ATOM 490 CD LYS A 35 -6.053 -9.878 -0.304 1.00 0.00 C ATOM 491 CE LYS A 35 -4.671 -9.998 0.320 1.00 0.00 C ATOM 492 NZ LYS A 35 -4.231 -11.415 0.439 1.00 0.00 N ATOM 0 H LYS A 35 -4.583 -8.916 -5.251 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.384 -11.417 -3.670 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.298 -9.461 -2.202 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.741 -8.806 -2.950 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.128 -10.520 -2.046 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.759 -11.533 -1.637 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.334 -8.827 -0.366 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.786 -10.367 0.338 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.952 -9.445 -0.284 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.679 -9.537 1.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.430 -11.475 1.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.018 -11.994 0.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.938 -11.767 -0.495 1.00 0.00 H new ATOM 506 N ASN A 36 -6.705 -12.114 -4.374 1.00 0.00 N ATOM 507 CA ASN A 36 -7.922 -12.644 -4.991 1.00 0.00 C ATOM 508 C ASN A 36 -9.073 -11.645 -4.895 1.00 0.00 C ATOM 509 O ASN A 36 -9.903 -11.552 -5.799 1.00 0.00 O ATOM 510 CB ASN A 36 -8.325 -13.974 -4.337 1.00 0.00 C ATOM 511 CG ASN A 36 -8.655 -13.839 -2.859 1.00 0.00 C ATOM 512 OD1 ASN A 36 -7.836 -13.374 -2.067 1.00 0.00 O ATOM 513 ND2 ASN A 36 -9.854 -14.243 -2.475 1.00 0.00 N ATOM 0 H ASN A 36 -6.279 -12.743 -3.694 1.00 0.00 H new ATOM 0 HA ASN A 36 -7.708 -12.818 -6.046 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.190 -14.381 -4.860 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -7.513 -14.691 -4.457 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -10.125 -14.174 -1.494 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -10.507 -14.623 -3.160 1.00 0.00 H new ATOM 520 N LYS A 37 -9.120 -10.905 -3.796 1.00 0.00 N ATOM 521 CA LYS A 37 -10.168 -9.922 -3.583 1.00 0.00 C ATOM 522 C LYS A 37 -9.978 -8.704 -4.490 1.00 0.00 C ATOM 523 O LYS A 37 -10.913 -8.283 -5.177 1.00 0.00 O ATOM 524 CB LYS A 37 -10.189 -9.481 -2.119 1.00 0.00 C ATOM 525 CG LYS A 37 -11.356 -8.580 -1.773 1.00 0.00 C ATOM 526 CD LYS A 37 -11.292 -8.129 -0.325 1.00 0.00 C ATOM 527 CE LYS A 37 -12.477 -7.255 0.031 1.00 0.00 C ATOM 528 NZ LYS A 37 -13.765 -7.984 -0.115 1.00 0.00 N ATOM 0 H LYS A 37 -8.441 -10.969 -3.037 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.121 -10.389 -3.833 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.223 -10.365 -1.483 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -9.259 -8.960 -1.892 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.353 -7.709 -2.428 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.292 -9.109 -1.951 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.270 -9.001 0.329 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.367 -7.579 -0.154 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.373 -6.902 1.057 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.484 -6.373 -0.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -14.519 -7.457 0.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.000 -8.076 -1.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.678 -8.930 0.308 1.00 0.00 H new ATOM 542 N ILE A 38 -8.774 -8.133 -4.476 1.00 0.00 N ATOM 543 CA ILE A 38 -8.476 -6.957 -5.276 1.00 0.00 C ATOM 544 C ILE A 38 -6.998 -6.572 -5.144 1.00 0.00 C ATOM 545 O ILE A 38 -6.265 -7.168 -4.350 1.00 0.00 O ATOM 546 CB ILE A 38 -9.369 -5.785 -4.823 1.00 0.00 C ATOM 547 CG1 ILE A 38 -9.501 -4.731 -5.929 1.00 0.00 C ATOM 548 CG2 ILE A 38 -8.838 -5.162 -3.536 1.00 0.00 C ATOM 549 CD1 ILE A 38 -10.411 -3.577 -5.568 1.00 0.00 C ATOM 0 H ILE A 38 -7.991 -8.471 -3.916 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.678 -7.184 -6.323 1.00 0.00 H new ATOM 0 HB ILE A 38 -10.364 -6.182 -4.620 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.511 -4.341 -6.166 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.879 -5.211 -6.832 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -9.485 -4.337 -3.237 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -8.821 -5.914 -2.748 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -7.828 -4.788 -3.703 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -10.454 -2.873 -6.399 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -11.412 -3.954 -5.360 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -10.023 -3.071 -4.684 1.00 0.00 H new ATOM 561 N CYS A 39 -6.577 -5.573 -5.913 1.00 0.00 N ATOM 562 CA CYS A 39 -5.201 -5.087 -5.884 1.00 0.00 C ATOM 563 C CYS A 39 -4.868 -4.505 -4.512 1.00 0.00 C ATOM 564 O CYS A 39 -5.731 -3.923 -3.849 1.00 0.00 O ATOM 565 CB CYS A 39 -5.002 -4.019 -6.958 1.00 0.00 C ATOM 566 SG CYS A 39 -5.592 -4.513 -8.610 1.00 0.00 S ATOM 0 H CYS A 39 -7.178 -5.078 -6.572 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.534 -5.926 -6.081 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.522 -3.111 -6.654 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.942 -3.773 -7.020 1.00 0.00 H new ATOM 571 N HIS A 40 -3.625 -4.661 -4.084 1.00 0.00 N ATOM 572 CA HIS A 40 -3.200 -4.150 -2.789 1.00 0.00 C ATOM 573 C HIS A 40 -1.813 -3.531 -2.863 1.00 0.00 C ATOM 574 O HIS A 40 -0.840 -4.185 -3.249 1.00 0.00 O ATOM 575 CB HIS A 40 -3.238 -5.266 -1.744 1.00 0.00 C ATOM 576 CG HIS A 40 -4.584 -5.428 -1.110 1.00 0.00 C ATOM 577 ND1 HIS A 40 -5.588 -6.302 -1.359 1.00 0.00 N flip ATOM 578 CD2 HIS A 40 -5.039 -4.604 -0.109 1.00 0.00 C flip ATOM 579 CE1 HIS A 40 -6.622 -5.990 -0.509 1.00 0.00 C flip ATOM 580 NE2 HIS A 40 -6.261 -4.959 0.232 1.00 0.00 N flip ATOM 0 H HIS A 40 -2.894 -5.136 -4.613 1.00 0.00 H new ATOM 0 HA HIS A 40 -3.894 -3.364 -2.492 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.948 -6.206 -2.214 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.500 -5.056 -0.969 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.481 -3.791 0.331 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -7.571 -6.503 -0.456 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -6.833 -4.512 0.949 1.00 0.00 H new ATOM 589 N CYS A 41 -1.741 -2.259 -2.498 1.00 0.00 N ATOM 590 CA CYS A 41 -0.494 -1.512 -2.519 1.00 0.00 C ATOM 591 C CYS A 41 0.408 -1.917 -1.355 1.00 0.00 C ATOM 592 O CYS A 41 -0.041 -1.993 -0.208 1.00 0.00 O ATOM 593 CB CYS A 41 -0.777 -0.009 -2.432 1.00 0.00 C ATOM 594 SG CYS A 41 -2.381 0.506 -3.134 1.00 0.00 S ATOM 0 H CYS A 41 -2.545 -1.717 -2.180 1.00 0.00 H new ATOM 0 HA CYS A 41 0.014 -1.739 -3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.739 0.294 -1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.019 0.527 -2.948 1.00 0.00 H new ATOM 599 N ARG A 42 1.678 -2.154 -1.655 1.00 0.00 N ATOM 600 CA ARG A 42 2.661 -2.524 -0.645 1.00 0.00 C ATOM 601 C ARG A 42 4.055 -2.547 -1.267 1.00 0.00 C ATOM 602 O ARG A 42 4.834 -3.485 -1.086 1.00 0.00 O ATOM 603 CB ARG A 42 2.334 -3.874 0.001 1.00 0.00 C ATOM 604 CG ARG A 42 3.159 -4.139 1.248 1.00 0.00 C ATOM 605 CD ARG A 42 2.770 -5.430 1.935 1.00 0.00 C ATOM 606 NE ARG A 42 3.725 -5.790 2.979 1.00 0.00 N ATOM 607 CZ ARG A 42 3.570 -6.819 3.806 1.00 0.00 C ATOM 608 NH1 ARG A 42 2.445 -7.519 3.800 1.00 0.00 N ATOM 609 NH2 ARG A 42 4.528 -7.133 4.667 1.00 0.00 N ATOM 0 H ARG A 42 2.055 -2.096 -2.601 1.00 0.00 H new ATOM 0 HA ARG A 42 2.632 -1.775 0.146 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.275 -3.903 0.257 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.509 -4.671 -0.722 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.215 -4.177 0.980 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.037 -3.309 1.944 1.00 0.00 H new ATOM 0 HD2 ARG A 42 1.776 -5.327 2.370 1.00 0.00 H new ATOM 0 HD3 ARG A 42 2.714 -6.232 1.199 1.00 0.00 H new ATOM 0 HE ARG A 42 4.563 -5.217 3.080 1.00 0.00 H new ATOM 0 HH11 ARG A 42 1.692 -7.269 3.159 1.00 0.00 H new ATOM 0 HH12 ARG A 42 2.332 -8.308 4.437 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.387 -6.584 4.696 1.00 0.00 H new ATOM 0 HH22 ARG A 42 4.406 -7.923 5.300 1.00 0.00 H new ATOM 623 N ASP A 43 4.352 -1.494 -2.007 1.00 0.00 N ATOM 624 CA ASP A 43 5.635 -1.343 -2.668 1.00 0.00 C ATOM 625 C ASP A 43 5.861 0.128 -2.976 1.00 0.00 C ATOM 626 O ASP A 43 5.399 0.646 -3.994 1.00 0.00 O ATOM 627 CB ASP A 43 5.694 -2.182 -3.947 1.00 0.00 C ATOM 628 CG ASP A 43 7.042 -2.100 -4.630 1.00 0.00 C ATOM 629 OD1 ASP A 43 8.073 -2.276 -3.953 1.00 0.00 O ATOM 630 OD2 ASP A 43 7.080 -1.887 -5.854 1.00 0.00 O ATOM 0 H ASP A 43 3.709 -0.718 -2.167 1.00 0.00 H new ATOM 0 HA ASP A 43 6.425 -1.701 -2.008 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.475 -3.222 -3.706 1.00 0.00 H new ATOM 0 HB3 ASP A 43 4.920 -1.844 -4.636 1.00 0.00 H new ATOM 635 N LYS A 44 6.534 0.798 -2.054 1.00 0.00 N ATOM 636 CA LYS A 44 6.808 2.227 -2.159 1.00 0.00 C ATOM 637 C LYS A 44 7.664 2.555 -3.379 1.00 0.00 C ATOM 638 O LYS A 44 8.400 1.705 -3.881 1.00 0.00 O ATOM 639 CB LYS A 44 7.486 2.716 -0.884 1.00 0.00 C ATOM 640 CG LYS A 44 7.524 4.227 -0.755 1.00 0.00 C ATOM 641 CD LYS A 44 8.139 4.639 0.562 1.00 0.00 C ATOM 642 CE LYS A 44 8.329 6.142 0.653 1.00 0.00 C ATOM 643 NZ LYS A 44 7.057 6.887 0.451 1.00 0.00 N ATOM 0 H LYS A 44 6.908 0.367 -1.208 1.00 0.00 H new ATOM 0 HA LYS A 44 5.856 2.743 -2.286 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.964 2.300 -0.023 1.00 0.00 H new ATOM 0 HB3 LYS A 44 8.506 2.332 -0.855 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.098 4.652 -1.578 1.00 0.00 H new ATOM 0 HG3 LYS A 44 6.513 4.628 -0.831 1.00 0.00 H new ATOM 0 HD2 LYS A 44 7.502 4.303 1.381 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.102 4.143 0.684 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.744 6.395 1.629 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.056 6.460 -0.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 7.213 7.898 0.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 6.734 6.763 -0.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 6.333 6.522 1.103 1.00 0.00 H new ATOM 657 N PHE A 45 7.555 3.795 -3.842 1.00 0.00 N ATOM 658 CA PHE A 45 8.309 4.267 -5.000 1.00 0.00 C ATOM 659 C PHE A 45 9.810 4.153 -4.754 1.00 0.00 C ATOM 660 O PHE A 45 10.519 3.623 -5.631 1.00 0.00 O ATOM 661 CB PHE A 45 7.947 5.725 -5.311 1.00 0.00 C ATOM 662 CG PHE A 45 6.647 5.908 -6.050 1.00 0.00 C ATOM 663 CD1 PHE A 45 5.706 4.893 -6.115 1.00 0.00 C ATOM 664 CD2 PHE A 45 6.372 7.107 -6.690 1.00 0.00 C ATOM 665 CE1 PHE A 45 4.519 5.070 -6.802 1.00 0.00 C ATOM 666 CE2 PHE A 45 5.188 7.289 -7.377 1.00 0.00 C ATOM 667 CZ PHE A 45 4.260 6.270 -7.433 1.00 0.00 C ATOM 668 OXT PHE A 45 10.274 4.602 -3.684 1.00 0.00 O ATOM 0 H PHE A 45 6.945 4.500 -3.428 1.00 0.00 H new ATOM 0 HA PHE A 45 8.046 3.641 -5.852 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.898 6.280 -4.374 1.00 0.00 H new ATOM 0 HB3 PHE A 45 8.750 6.166 -5.902 1.00 0.00 H new ATOM 0 HD1 PHE A 45 5.902 3.952 -5.623 1.00 0.00 H new ATOM 0 HD2 PHE A 45 7.094 7.909 -6.651 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.795 4.270 -6.845 1.00 0.00 H new ATOM 0 HE2 PHE A 45 4.989 8.229 -7.870 1.00 0.00 H new ATOM 0 HZ PHE A 45 3.333 6.411 -7.969 1.00 0.00 H new TER 678 PHE A 45