USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 306 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 7 LYS NZ :NH3+ -169:sc=-0.00446 (180deg=-0.105) USER MOD Set 1.2: A 10 GLN : amide:sc= -3.53! C(o=-3.5!,f=-8.2!) USER MOD Single : A 1 THR N :NH3+ 151:sc= 0.0446 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0375 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0327 USER MOD Single : A 6 LYS NZ :NH3+ 154:sc= -1.28 (180deg=-2.65!) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 4:sc= 0.69 USER MOD Single : A 33 LYS NZ :NH3+ -152:sc= -1.81! (180deg=-3.35!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -20.622 -7.978 7.231 1.00 0.00 N ATOM 2 CA THR A 1 -20.517 -8.771 5.992 1.00 0.00 C ATOM 3 C THR A 1 -21.236 -8.067 4.842 1.00 0.00 C ATOM 4 O THR A 1 -22.469 -8.018 4.808 1.00 0.00 O ATOM 5 CB THR A 1 -21.114 -10.176 6.201 1.00 0.00 C ATOM 6 OG1 THR A 1 -20.537 -10.782 7.367 1.00 0.00 O ATOM 7 CG2 THR A 1 -20.867 -11.062 4.991 1.00 0.00 C ATOM 0 H1 THR A 1 -20.595 -8.614 8.054 1.00 0.00 H new ATOM 0 H2 THR A 1 -19.827 -7.310 7.284 1.00 0.00 H new ATOM 0 H3 THR A 1 -21.518 -7.451 7.231 1.00 0.00 H new ATOM 0 HA THR A 1 -19.461 -8.869 5.738 1.00 0.00 H new ATOM 0 HB THR A 1 -22.190 -10.070 6.336 1.00 0.00 H new ATOM 0 HG1 THR A 1 -20.921 -11.674 7.496 1.00 0.00 H new ATOM 0 HG21 THR A 1 -21.299 -12.047 5.167 1.00 0.00 H new ATOM 0 HG22 THR A 1 -21.330 -10.614 4.112 1.00 0.00 H new ATOM 0 HG23 THR A 1 -19.794 -11.161 4.825 1.00 0.00 H new ATOM 17 N TRP A 2 -20.450 -7.516 3.915 1.00 0.00 N ATOM 18 CA TRP A 2 -20.971 -6.791 2.757 1.00 0.00 C ATOM 19 C TRP A 2 -21.933 -5.681 3.175 1.00 0.00 C ATOM 20 O TRP A 2 -23.105 -5.674 2.791 1.00 0.00 O ATOM 21 CB TRP A 2 -21.651 -7.741 1.769 1.00 0.00 C ATOM 22 CG TRP A 2 -20.692 -8.658 1.072 1.00 0.00 C ATOM 23 CD1 TRP A 2 -20.303 -9.895 1.483 1.00 0.00 C ATOM 24 CD2 TRP A 2 -19.999 -8.406 -0.157 1.00 0.00 C ATOM 25 NE1 TRP A 2 -19.417 -10.436 0.585 1.00 0.00 N ATOM 26 CE2 TRP A 2 -19.213 -9.540 -0.432 1.00 0.00 C ATOM 27 CE3 TRP A 2 -19.970 -7.335 -1.053 1.00 0.00 C ATOM 28 CZ2 TRP A 2 -18.407 -9.632 -1.563 1.00 0.00 C ATOM 29 CZ3 TRP A 2 -19.168 -7.426 -2.175 1.00 0.00 C ATOM 30 CH2 TRP A 2 -18.397 -8.567 -2.422 1.00 0.00 C ATOM 0 H TRP A 2 -19.431 -7.561 3.947 1.00 0.00 H new ATOM 0 HA TRP A 2 -20.119 -6.328 2.259 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -22.392 -8.338 2.301 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -22.189 -7.155 1.024 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -20.642 -10.381 2.386 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -18.981 -11.355 0.662 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -20.564 -6.451 -0.872 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -17.811 -10.512 -1.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -19.136 -6.602 -2.873 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -17.782 -8.608 -3.309 1.00 0.00 H new ATOM 41 N SER A 3 -21.439 -4.756 3.979 1.00 0.00 N ATOM 42 CA SER A 3 -22.233 -3.620 4.416 1.00 0.00 C ATOM 43 C SER A 3 -21.373 -2.365 4.479 1.00 0.00 C ATOM 44 O SER A 3 -20.501 -2.239 5.340 1.00 0.00 O ATOM 45 CB SER A 3 -22.862 -3.903 5.781 1.00 0.00 C ATOM 46 OG SER A 3 -23.644 -5.084 5.739 1.00 0.00 O ATOM 0 H SER A 3 -20.487 -4.769 4.344 1.00 0.00 H new ATOM 0 HA SER A 3 -23.032 -3.457 3.693 1.00 0.00 H new ATOM 0 HB2 SER A 3 -22.080 -4.006 6.533 1.00 0.00 H new ATOM 0 HB3 SER A 3 -23.484 -3.060 6.082 1.00 0.00 H new ATOM 0 HG SER A 3 -24.036 -5.248 6.622 1.00 0.00 H new ATOM 52 N GLY A 4 -21.614 -1.449 3.556 1.00 0.00 N ATOM 53 CA GLY A 4 -20.841 -0.229 3.509 1.00 0.00 C ATOM 54 C GLY A 4 -20.196 -0.026 2.157 1.00 0.00 C ATOM 55 O GLY A 4 -19.337 -0.807 1.747 1.00 0.00 O ATOM 0 H GLY A 4 -22.333 -1.529 2.837 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -21.487 0.620 3.735 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.070 -0.257 4.279 1.00 0.00 H new ATOM 59 N THR A 5 -20.617 1.010 1.456 1.00 0.00 N ATOM 60 CA THR A 5 -20.077 1.317 0.143 1.00 0.00 C ATOM 61 C THR A 5 -18.603 1.695 0.231 1.00 0.00 C ATOM 62 O THR A 5 -17.766 1.190 -0.521 1.00 0.00 O ATOM 63 CB THR A 5 -20.858 2.471 -0.505 1.00 0.00 C ATOM 64 OG1 THR A 5 -21.127 3.484 0.477 1.00 0.00 O ATOM 65 CG2 THR A 5 -22.163 1.977 -1.110 1.00 0.00 C ATOM 0 H THR A 5 -21.337 1.658 1.776 1.00 0.00 H new ATOM 0 HA THR A 5 -20.176 0.422 -0.471 1.00 0.00 H new ATOM 0 HB THR A 5 -20.250 2.891 -1.306 1.00 0.00 H new ATOM 0 HG1 THR A 5 -21.623 4.219 0.061 1.00 0.00 H new ATOM 0 HG21 THR A 5 -22.695 2.815 -1.561 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.950 1.229 -1.873 1.00 0.00 H new ATOM 0 HG23 THR A 5 -22.781 1.533 -0.329 1.00 0.00 H new ATOM 73 N LYS A 6 -18.296 2.573 1.175 1.00 0.00 N ATOM 74 CA LYS A 6 -16.941 3.077 1.351 1.00 0.00 C ATOM 75 C LYS A 6 -15.989 2.003 1.874 1.00 0.00 C ATOM 76 O LYS A 6 -14.777 2.187 1.830 1.00 0.00 O ATOM 77 CB LYS A 6 -16.941 4.289 2.283 1.00 0.00 C ATOM 78 CG LYS A 6 -17.668 5.495 1.707 1.00 0.00 C ATOM 79 CD LYS A 6 -17.654 6.686 2.657 1.00 0.00 C ATOM 80 CE LYS A 6 -18.760 6.607 3.705 1.00 0.00 C ATOM 81 NZ LYS A 6 -18.598 5.459 4.637 1.00 0.00 N ATOM 0 H LYS A 6 -18.973 2.954 1.836 1.00 0.00 H new ATOM 0 HA LYS A 6 -16.578 3.380 0.369 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -17.407 4.011 3.228 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -15.911 4.567 2.505 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -17.203 5.780 0.763 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -18.700 5.223 1.485 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -16.687 6.737 3.157 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -17.766 7.606 2.083 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -18.776 7.534 4.279 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -19.724 6.526 3.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -19.063 5.678 5.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -19.032 4.610 4.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -17.586 5.285 4.801 1.00 0.00 H new ATOM 95 N LYS A 7 -16.532 0.887 2.357 1.00 0.00 N ATOM 96 CA LYS A 7 -15.708 -0.243 2.793 1.00 0.00 C ATOM 97 C LYS A 7 -14.778 -0.692 1.669 1.00 0.00 C ATOM 98 O LYS A 7 -13.614 -1.021 1.896 1.00 0.00 O ATOM 99 CB LYS A 7 -16.587 -1.419 3.234 1.00 0.00 C ATOM 100 CG LYS A 7 -17.322 -1.191 4.546 1.00 0.00 C ATOM 101 CD LYS A 7 -16.379 -1.253 5.736 1.00 0.00 C ATOM 102 CE LYS A 7 -17.101 -0.958 7.042 1.00 0.00 C ATOM 103 NZ LYS A 7 -17.559 0.454 7.122 1.00 0.00 N ATOM 0 H LYS A 7 -17.536 0.739 2.457 1.00 0.00 H new ATOM 0 HA LYS A 7 -15.109 0.087 3.642 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -17.318 -1.625 2.452 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -15.964 -2.308 3.330 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -17.815 -0.219 4.523 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -18.103 -1.942 4.661 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -15.923 -2.242 5.788 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -15.570 -0.536 5.597 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -17.959 -1.623 7.139 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -16.436 -1.171 7.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -17.876 0.662 8.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -16.774 1.088 6.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -18.348 0.601 6.461 1.00 0.00 H new ATOM 117 N ARG A 8 -15.300 -0.675 0.450 1.00 0.00 N ATOM 118 CA ARG A 8 -14.535 -1.069 -0.722 1.00 0.00 C ATOM 119 C ARG A 8 -13.461 -0.026 -1.019 1.00 0.00 C ATOM 120 O ARG A 8 -12.328 -0.364 -1.347 1.00 0.00 O ATOM 121 CB ARG A 8 -15.488 -1.243 -1.918 1.00 0.00 C ATOM 122 CG ARG A 8 -14.873 -1.898 -3.156 1.00 0.00 C ATOM 123 CD ARG A 8 -13.946 -0.961 -3.918 1.00 0.00 C ATOM 124 NE ARG A 8 -14.591 0.311 -4.239 1.00 0.00 N ATOM 125 CZ ARG A 8 -13.944 1.388 -4.682 1.00 0.00 C ATOM 126 NH1 ARG A 8 -12.640 1.336 -4.928 1.00 0.00 N ATOM 127 NH2 ARG A 8 -14.611 2.514 -4.892 1.00 0.00 N ATOM 0 H ARG A 8 -16.258 -0.390 0.248 1.00 0.00 H new ATOM 0 HA ARG A 8 -14.036 -2.020 -0.535 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -16.341 -1.841 -1.597 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -15.873 -0.263 -2.200 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -14.317 -2.786 -2.854 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -15.671 -2.232 -3.819 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -13.052 -0.774 -3.323 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -13.620 -1.444 -4.839 1.00 0.00 H new ATOM 0 HE ARG A 8 -15.601 0.378 -4.116 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.127 0.467 -4.778 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.152 2.165 -5.267 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -15.615 2.553 -4.714 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.121 3.342 -5.231 1.00 0.00 H new ATOM 141 N ALA A 9 -13.822 1.242 -0.887 1.00 0.00 N ATOM 142 CA ALA A 9 -12.912 2.330 -1.211 1.00 0.00 C ATOM 143 C ALA A 9 -11.806 2.467 -0.173 1.00 0.00 C ATOM 144 O ALA A 9 -10.647 2.696 -0.518 1.00 0.00 O ATOM 145 CB ALA A 9 -13.680 3.634 -1.340 1.00 0.00 C ATOM 0 H ALA A 9 -14.739 1.543 -0.558 1.00 0.00 H new ATOM 0 HA ALA A 9 -12.440 2.096 -2.165 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.989 4.441 -1.583 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -14.423 3.542 -2.132 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -14.181 3.856 -0.398 1.00 0.00 H new ATOM 151 N GLN A 10 -12.160 2.314 1.097 1.00 0.00 N ATOM 152 CA GLN A 10 -11.199 2.495 2.177 1.00 0.00 C ATOM 153 C GLN A 10 -10.251 1.308 2.277 1.00 0.00 C ATOM 154 O GLN A 10 -9.117 1.451 2.735 1.00 0.00 O ATOM 155 CB GLN A 10 -11.910 2.711 3.512 1.00 0.00 C ATOM 156 CG GLN A 10 -12.692 1.508 4.006 1.00 0.00 C ATOM 157 CD GLN A 10 -13.382 1.768 5.327 1.00 0.00 C ATOM 158 OE1 GLN A 10 -14.443 1.215 5.604 1.00 0.00 O ATOM 159 NE2 GLN A 10 -12.787 2.610 6.155 1.00 0.00 N ATOM 0 H GLN A 10 -13.101 2.066 1.403 1.00 0.00 H new ATOM 0 HA GLN A 10 -10.613 3.385 1.946 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -11.170 2.982 4.265 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -12.591 3.557 3.415 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.436 1.231 3.259 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.017 0.659 4.113 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -11.906 3.050 5.889 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -13.209 2.820 7.060 1.00 0.00 H new ATOM 168 N ARG A 11 -10.710 0.136 1.847 1.00 0.00 N ATOM 169 CA ARG A 11 -9.856 -1.047 1.845 1.00 0.00 C ATOM 170 C ARG A 11 -8.713 -0.842 0.860 1.00 0.00 C ATOM 171 O ARG A 11 -7.630 -1.394 1.025 1.00 0.00 O ATOM 172 CB ARG A 11 -10.639 -2.322 1.487 1.00 0.00 C ATOM 173 CG ARG A 11 -10.790 -2.555 -0.010 1.00 0.00 C ATOM 174 CD ARG A 11 -11.386 -3.917 -0.322 1.00 0.00 C ATOM 175 NE ARG A 11 -12.761 -4.041 0.156 1.00 0.00 N ATOM 176 CZ ARG A 11 -13.717 -4.705 -0.493 1.00 0.00 C ATOM 177 NH1 ARG A 11 -13.448 -5.315 -1.645 1.00 0.00 N ATOM 178 NH2 ARG A 11 -14.938 -4.772 0.020 1.00 0.00 N ATOM 0 H ARG A 11 -11.656 -0.019 1.500 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.462 -1.181 2.852 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.136 -3.182 1.929 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.630 -2.266 1.938 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.424 -1.777 -0.435 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.815 -2.469 -0.490 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.361 -4.084 -1.399 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.773 -4.693 0.136 1.00 0.00 H new ATOM 0 HE ARG A 11 -13.004 -3.593 1.039 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.506 -5.276 -2.035 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.183 -5.822 -2.138 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -15.143 -4.316 0.909 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -15.672 -5.279 -0.474 1.00 0.00 H new ATOM 192 N ILE A 12 -8.964 -0.015 -0.154 1.00 0.00 N ATOM 193 CA ILE A 12 -7.972 0.278 -1.177 1.00 0.00 C ATOM 194 C ILE A 12 -6.763 0.977 -0.563 1.00 0.00 C ATOM 195 O ILE A 12 -5.638 0.800 -1.022 1.00 0.00 O ATOM 196 CB ILE A 12 -8.574 1.143 -2.310 1.00 0.00 C ATOM 197 CG1 ILE A 12 -9.725 0.395 -2.994 1.00 0.00 C ATOM 198 CG2 ILE A 12 -7.515 1.533 -3.333 1.00 0.00 C ATOM 199 CD1 ILE A 12 -9.324 -0.942 -3.585 1.00 0.00 C ATOM 0 H ILE A 12 -9.854 0.465 -0.286 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.649 -0.669 -1.610 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.961 2.059 -1.864 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.523 0.236 -2.269 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.134 1.023 -3.786 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.971 2.140 -4.115 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.728 2.105 -2.842 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.087 0.633 -3.775 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -10.192 -1.409 -4.050 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -8.548 -0.790 -4.335 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.943 -1.590 -2.795 1.00 0.00 H new ATOM 211 N LEU A 13 -7.000 1.743 0.499 1.00 0.00 N ATOM 212 CA LEU A 13 -5.926 2.416 1.219 1.00 0.00 C ATOM 213 C LEU A 13 -4.911 1.400 1.738 1.00 0.00 C ATOM 214 O LEU A 13 -3.709 1.662 1.756 1.00 0.00 O ATOM 215 CB LEU A 13 -6.490 3.237 2.381 1.00 0.00 C ATOM 216 CG LEU A 13 -5.447 3.963 3.238 1.00 0.00 C ATOM 217 CD1 LEU A 13 -4.667 4.968 2.402 1.00 0.00 C ATOM 218 CD2 LEU A 13 -6.115 4.651 4.418 1.00 0.00 C ATOM 0 H LEU A 13 -7.931 1.913 0.880 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.422 3.091 0.527 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.184 3.976 1.979 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.068 2.574 3.025 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.744 3.224 3.622 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.932 5.472 3.030 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.156 4.448 1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.353 5.705 1.985 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.360 5.162 5.016 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.841 5.377 4.052 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.623 3.908 5.032 1.00 0.00 H new ATOM 230 N ILE A 14 -5.405 0.235 2.138 1.00 0.00 N ATOM 231 CA ILE A 14 -4.547 -0.842 2.610 1.00 0.00 C ATOM 232 C ILE A 14 -3.647 -1.324 1.475 1.00 0.00 C ATOM 233 O ILE A 14 -2.442 -1.512 1.655 1.00 0.00 O ATOM 234 CB ILE A 14 -5.382 -2.027 3.140 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.388 -1.540 4.189 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.473 -3.098 3.729 1.00 0.00 C ATOM 237 CD1 ILE A 14 -7.354 -2.611 4.649 1.00 0.00 C ATOM 0 H ILE A 14 -6.400 0.012 2.144 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.937 -0.455 3.426 1.00 0.00 H new ATOM 0 HB ILE A 14 -5.933 -2.464 2.307 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.843 -1.159 5.053 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -6.954 -0.705 3.776 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.078 -3.926 4.098 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.792 -3.461 2.959 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.897 -2.674 4.552 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.035 -2.193 5.390 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -7.926 -2.976 3.796 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.798 -3.437 5.092 1.00 0.00 H new ATOM 249 N PHE A 15 -4.246 -1.494 0.302 1.00 0.00 N ATOM 250 CA PHE A 15 -3.515 -1.924 -0.882 1.00 0.00 C ATOM 251 C PHE A 15 -2.513 -0.859 -1.313 1.00 0.00 C ATOM 252 O PHE A 15 -1.374 -1.178 -1.663 1.00 0.00 O ATOM 253 CB PHE A 15 -4.483 -2.238 -2.028 1.00 0.00 C ATOM 254 CG PHE A 15 -5.366 -3.423 -1.758 1.00 0.00 C ATOM 255 CD1 PHE A 15 -6.550 -3.276 -1.056 1.00 0.00 C ATOM 256 CD2 PHE A 15 -5.008 -4.686 -2.201 1.00 0.00 C ATOM 257 CE1 PHE A 15 -7.359 -4.364 -0.798 1.00 0.00 C ATOM 258 CE2 PHE A 15 -5.815 -5.778 -1.947 1.00 0.00 C ATOM 259 CZ PHE A 15 -6.992 -5.617 -1.243 1.00 0.00 C ATOM 0 H PHE A 15 -5.242 -1.339 0.146 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.967 -2.832 -0.632 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.108 -1.365 -2.215 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.910 -2.421 -2.937 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -6.844 -2.298 -0.706 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -4.088 -4.818 -2.751 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.279 -4.234 -0.248 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -5.526 -6.757 -2.299 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.623 -6.470 -1.041 1.00 0.00 H new ATOM 269 N LEU A 16 -2.938 0.402 -1.280 1.00 0.00 N ATOM 270 CA LEU A 16 -2.054 1.519 -1.602 1.00 0.00 C ATOM 271 C LEU A 16 -0.859 1.515 -0.670 1.00 0.00 C ATOM 272 O LEU A 16 0.284 1.605 -1.108 1.00 0.00 O ATOM 273 CB LEU A 16 -2.784 2.859 -1.469 1.00 0.00 C ATOM 274 CG LEU A 16 -4.063 2.996 -2.288 1.00 0.00 C ATOM 275 CD1 LEU A 16 -4.709 4.352 -2.046 1.00 0.00 C ATOM 276 CD2 LEU A 16 -3.779 2.798 -3.770 1.00 0.00 C ATOM 0 H LEU A 16 -3.889 0.676 -1.033 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.726 1.399 -2.634 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.028 3.017 -0.418 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.100 3.656 -1.761 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.758 2.220 -1.967 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.620 4.432 -2.639 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.953 4.455 -0.989 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.017 5.142 -2.337 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.706 2.900 -4.335 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.064 3.549 -4.107 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.364 1.803 -3.931 1.00 0.00 H new ATOM 288 N LEU A 17 -1.141 1.395 0.618 1.00 0.00 N ATOM 289 CA LEU A 17 -0.104 1.352 1.636 1.00 0.00 C ATOM 290 C LEU A 17 0.913 0.255 1.336 1.00 0.00 C ATOM 291 O LEU A 17 2.108 0.527 1.215 1.00 0.00 O ATOM 292 CB LEU A 17 -0.732 1.126 3.010 1.00 0.00 C ATOM 293 CG LEU A 17 0.257 0.973 4.161 1.00 0.00 C ATOM 294 CD1 LEU A 17 1.122 2.214 4.294 1.00 0.00 C ATOM 295 CD2 LEU A 17 -0.490 0.699 5.452 1.00 0.00 C ATOM 0 H LEU A 17 -2.090 1.325 0.985 1.00 0.00 H new ATOM 0 HA LEU A 17 0.419 2.308 1.633 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.394 1.963 3.231 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.353 0.231 2.965 1.00 0.00 H new ATOM 0 HG LEU A 17 0.912 0.128 3.950 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.820 2.084 5.121 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.679 2.370 3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.489 3.080 4.487 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.223 0.591 6.269 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.164 1.529 5.666 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.067 -0.220 5.350 1.00 0.00 H new ATOM 307 N GLU A 18 0.431 -0.975 1.195 1.00 0.00 N ATOM 308 CA GLU A 18 1.302 -2.112 0.927 1.00 0.00 C ATOM 309 C GLU A 18 2.088 -1.920 -0.369 1.00 0.00 C ATOM 310 O GLU A 18 3.247 -2.323 -0.458 1.00 0.00 O ATOM 311 CB GLU A 18 0.497 -3.412 0.875 1.00 0.00 C ATOM 312 CG GLU A 18 -0.069 -3.823 2.224 1.00 0.00 C ATOM 313 CD GLU A 18 -0.795 -5.150 2.177 1.00 0.00 C ATOM 314 OE1 GLU A 18 -0.181 -6.156 1.769 1.00 0.00 O ATOM 315 OE2 GLU A 18 -1.977 -5.201 2.572 1.00 0.00 O ATOM 0 H GLU A 18 -0.559 -1.210 1.262 1.00 0.00 H new ATOM 0 HA GLU A 18 2.017 -2.178 1.747 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.322 -3.296 0.165 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.135 -4.211 0.498 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.742 -3.884 2.950 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.754 -3.052 2.575 1.00 0.00 H new ATOM 322 N PHE A 19 1.462 -1.291 -1.359 1.00 0.00 N ATOM 323 CA PHE A 19 2.124 -1.014 -2.629 1.00 0.00 C ATOM 324 C PHE A 19 3.214 0.038 -2.443 1.00 0.00 C ATOM 325 O PHE A 19 4.331 -0.120 -2.927 1.00 0.00 O ATOM 326 CB PHE A 19 1.107 -0.538 -3.673 1.00 0.00 C ATOM 327 CG PHE A 19 1.693 -0.333 -5.045 1.00 0.00 C ATOM 328 CD1 PHE A 19 1.804 -1.393 -5.930 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.133 0.919 -5.448 1.00 0.00 C ATOM 330 CE1 PHE A 19 2.344 -1.211 -7.189 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.675 1.106 -6.705 1.00 0.00 C ATOM 332 CZ PHE A 19 2.779 0.041 -7.576 1.00 0.00 C ATOM 0 H PHE A 19 0.497 -0.964 -1.306 1.00 0.00 H new ATOM 0 HA PHE A 19 2.583 -1.937 -2.984 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.300 -1.267 -3.739 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.664 0.398 -3.334 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.464 -2.374 -5.632 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.051 1.757 -4.772 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.426 -2.046 -7.869 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.017 2.085 -7.006 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.200 0.187 -8.560 1.00 0.00 H new ATOM 342 N LEU A 20 2.879 1.107 -1.731 1.00 0.00 N ATOM 343 CA LEU A 20 3.821 2.185 -1.461 1.00 0.00 C ATOM 344 C LEU A 20 5.038 1.678 -0.697 1.00 0.00 C ATOM 345 O LEU A 20 6.167 2.077 -0.982 1.00 0.00 O ATOM 346 CB LEU A 20 3.130 3.301 -0.671 1.00 0.00 C ATOM 347 CG LEU A 20 2.487 4.417 -1.505 1.00 0.00 C ATOM 348 CD1 LEU A 20 1.717 3.862 -2.694 1.00 0.00 C ATOM 349 CD2 LEU A 20 1.562 5.244 -0.632 1.00 0.00 C ATOM 0 H LEU A 20 1.953 1.250 -1.327 1.00 0.00 H new ATOM 0 HA LEU A 20 4.165 2.581 -2.417 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.359 2.852 -0.045 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.862 3.751 -0.001 1.00 0.00 H new ATOM 0 HG LEU A 20 3.288 5.046 -1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.277 4.684 -3.259 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.395 3.302 -3.338 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.926 3.202 -2.339 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.108 6.035 -1.229 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.780 4.605 -0.223 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.132 5.688 0.184 1.00 0.00 H new ATOM 361 N LEU A 21 4.806 0.801 0.272 1.00 0.00 N ATOM 362 CA LEU A 21 5.892 0.213 1.048 1.00 0.00 C ATOM 363 C LEU A 21 6.706 -0.731 0.180 1.00 0.00 C ATOM 364 O LEU A 21 7.936 -0.752 0.244 1.00 0.00 O ATOM 365 CB LEU A 21 5.337 -0.545 2.252 1.00 0.00 C ATOM 366 CG LEU A 21 4.386 0.259 3.134 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.856 -0.602 4.267 1.00 0.00 C ATOM 368 CD2 LEU A 21 5.073 1.500 3.681 1.00 0.00 C ATOM 0 H LEU A 21 3.875 0.481 0.540 1.00 0.00 H new ATOM 0 HA LEU A 21 6.536 1.018 1.403 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.815 -1.433 1.895 1.00 0.00 H new ATOM 0 HB3 LEU A 21 6.172 -0.890 2.862 1.00 0.00 H new ATOM 0 HG LEU A 21 3.544 0.581 2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.179 -0.013 4.886 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.319 -1.456 3.854 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.688 -0.956 4.875 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.375 2.056 4.306 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.937 1.205 4.276 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.400 2.130 2.853 1.00 0.00 H new ATOM 380 N ASP A 22 6.004 -1.500 -0.639 1.00 0.00 N ATOM 381 CA ASP A 22 6.646 -2.428 -1.563 1.00 0.00 C ATOM 382 C ASP A 22 7.530 -1.665 -2.539 1.00 0.00 C ATOM 383 O ASP A 22 8.668 -2.047 -2.786 1.00 0.00 O ATOM 384 CB ASP A 22 5.603 -3.232 -2.335 1.00 0.00 C ATOM 385 CG ASP A 22 6.221 -4.332 -3.172 1.00 0.00 C ATOM 386 OD1 ASP A 22 6.623 -4.061 -4.318 1.00 0.00 O ATOM 387 OD2 ASP A 22 6.293 -5.481 -2.684 1.00 0.00 O ATOM 0 H ASP A 22 4.985 -1.501 -0.684 1.00 0.00 H new ATOM 0 HA ASP A 22 7.259 -3.118 -0.983 1.00 0.00 H new ATOM 0 HB2 ASP A 22 4.894 -3.670 -1.633 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.038 -2.561 -2.982 1.00 0.00 H new ATOM 392 N PHE A 23 6.994 -0.579 -3.080 1.00 0.00 N ATOM 393 CA PHE A 23 7.747 0.295 -3.970 1.00 0.00 C ATOM 394 C PHE A 23 8.923 0.926 -3.232 1.00 0.00 C ATOM 395 O PHE A 23 10.022 1.015 -3.766 1.00 0.00 O ATOM 396 CB PHE A 23 6.829 1.386 -4.535 1.00 0.00 C ATOM 397 CG PHE A 23 7.535 2.389 -5.406 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.911 2.060 -6.697 1.00 0.00 C ATOM 399 CD2 PHE A 23 7.816 3.660 -4.933 1.00 0.00 C ATOM 400 CE1 PHE A 23 8.556 2.981 -7.501 1.00 0.00 C ATOM 401 CE2 PHE A 23 8.461 4.585 -5.731 1.00 0.00 C ATOM 402 CZ PHE A 23 8.832 4.245 -7.016 1.00 0.00 C ATOM 0 H PHE A 23 6.033 -0.281 -2.916 1.00 0.00 H new ATOM 0 HA PHE A 23 8.138 -0.301 -4.795 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.034 0.914 -5.113 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.353 1.911 -3.707 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.698 1.073 -7.080 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.527 3.931 -3.928 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.844 2.713 -8.507 1.00 0.00 H new ATOM 0 HE2 PHE A 23 8.675 5.573 -5.350 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.337 4.966 -7.642 1.00 0.00 H new ATOM 412 N CYS A 24 8.679 1.341 -1.993 1.00 0.00 N ATOM 413 CA CYS A 24 9.696 1.983 -1.167 1.00 0.00 C ATOM 414 C CYS A 24 10.966 1.135 -1.089 1.00 0.00 C ATOM 415 O CYS A 24 12.079 1.657 -1.180 1.00 0.00 O ATOM 416 CB CYS A 24 9.142 2.233 0.239 1.00 0.00 C ATOM 417 SG CYS A 24 10.296 3.039 1.374 1.00 0.00 S ATOM 0 H CYS A 24 7.773 1.242 -1.534 1.00 0.00 H new ATOM 0 HA CYS A 24 9.957 2.935 -1.628 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.245 2.847 0.157 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.837 1.279 0.669 1.00 0.00 H new ATOM 0 HG CYS A 24 9.724 3.203 2.530 1.00 0.00 H new ATOM 423 N THR A 25 10.798 -0.171 -0.945 1.00 0.00 N ATOM 424 CA THR A 25 11.937 -1.069 -0.848 1.00 0.00 C ATOM 425 C THR A 25 12.296 -1.667 -2.209 1.00 0.00 C ATOM 426 O THR A 25 13.470 -1.884 -2.515 1.00 0.00 O ATOM 427 CB THR A 25 11.675 -2.196 0.180 1.00 0.00 C ATOM 428 OG1 THR A 25 12.777 -3.114 0.213 1.00 0.00 O ATOM 429 CG2 THR A 25 10.391 -2.950 -0.134 1.00 0.00 C ATOM 0 H THR A 25 9.889 -0.630 -0.893 1.00 0.00 H new ATOM 0 HA THR A 25 12.785 -0.477 -0.503 1.00 0.00 H new ATOM 0 HB THR A 25 11.567 -1.726 1.158 1.00 0.00 H new ATOM 0 HG1 THR A 25 12.596 -3.819 0.869 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.239 -3.734 0.608 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.548 -2.259 -0.110 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.465 -3.398 -1.125 1.00 0.00 H new ATOM 437 N GLY A 26 11.288 -1.913 -3.027 1.00 0.00 N ATOM 438 CA GLY A 26 11.510 -2.535 -4.313 1.00 0.00 C ATOM 439 C GLY A 26 11.074 -1.667 -5.472 1.00 0.00 C ATOM 440 O GLY A 26 10.045 -1.925 -6.099 1.00 0.00 O ATOM 0 H GLY A 26 10.314 -1.692 -2.822 1.00 0.00 H new ATOM 0 HA2 GLY A 26 12.569 -2.769 -4.419 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.970 -3.481 -4.351 1.00 0.00 H new ATOM 444 N GLU A 27 11.855 -0.634 -5.756 1.00 0.00 N ATOM 445 CA GLU A 27 11.611 0.212 -6.916 1.00 0.00 C ATOM 446 C GLU A 27 12.072 -0.493 -8.183 1.00 0.00 C ATOM 447 O GLU A 27 11.624 -0.175 -9.284 1.00 0.00 O ATOM 448 CB GLU A 27 12.344 1.546 -6.772 1.00 0.00 C ATOM 449 CG GLU A 27 11.776 2.443 -5.689 1.00 0.00 C ATOM 450 CD GLU A 27 12.627 3.667 -5.438 1.00 0.00 C ATOM 451 OE1 GLU A 27 12.436 4.688 -6.131 1.00 0.00 O ATOM 452 OE2 GLU A 27 13.496 3.616 -4.541 1.00 0.00 O ATOM 0 H GLU A 27 12.664 -0.361 -5.198 1.00 0.00 H new ATOM 0 HA GLU A 27 10.540 0.406 -6.981 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.394 1.351 -6.555 1.00 0.00 H new ATOM 0 HB3 GLU A 27 12.308 2.075 -7.725 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.771 2.756 -5.973 1.00 0.00 H new ATOM 0 HG3 GLU A 27 11.683 1.874 -4.764 1.00 0.00 H new ATOM 459 N ASP A 28 12.967 -1.453 -8.014 1.00 0.00 N ATOM 460 CA ASP A 28 13.528 -2.187 -9.137 1.00 0.00 C ATOM 461 C ASP A 28 13.499 -3.687 -8.876 1.00 0.00 C ATOM 462 O ASP A 28 12.775 -4.430 -9.535 1.00 0.00 O ATOM 463 CB ASP A 28 14.966 -1.730 -9.399 1.00 0.00 C ATOM 464 CG ASP A 28 15.683 -2.604 -10.408 1.00 0.00 C ATOM 465 OD1 ASP A 28 15.568 -2.340 -11.623 1.00 0.00 O ATOM 466 OD2 ASP A 28 16.375 -3.556 -9.988 1.00 0.00 O ATOM 0 H ASP A 28 13.323 -1.744 -7.103 1.00 0.00 H new ATOM 0 HA ASP A 28 12.919 -1.980 -10.017 1.00 0.00 H new ATOM 0 HB2 ASP A 28 14.956 -0.701 -9.758 1.00 0.00 H new ATOM 0 HB3 ASP A 28 15.521 -1.735 -8.461 1.00 0.00 H new ATOM 471 N SER A 29 14.273 -4.122 -7.893 1.00 0.00 N ATOM 472 CA SER A 29 14.424 -5.539 -7.614 1.00 0.00 C ATOM 473 C SER A 29 13.301 -6.042 -6.711 1.00 0.00 C ATOM 474 O SER A 29 12.713 -5.266 -5.955 1.00 0.00 O ATOM 475 CB SER A 29 15.785 -5.790 -6.968 1.00 0.00 C ATOM 476 OG SER A 29 16.829 -5.266 -7.776 1.00 0.00 O ATOM 0 H SER A 29 14.807 -3.511 -7.275 1.00 0.00 H new ATOM 0 HA SER A 29 14.365 -6.089 -8.553 1.00 0.00 H new ATOM 0 HB2 SER A 29 15.815 -5.328 -5.981 1.00 0.00 H new ATOM 0 HB3 SER A 29 15.933 -6.860 -6.823 1.00 0.00 H new ATOM 0 HG SER A 29 16.443 -4.796 -8.545 1.00 0.00 H new ATOM 482 N VAL A 30 13.028 -7.346 -6.790 1.00 0.00 N ATOM 483 CA VAL A 30 11.953 -7.973 -6.029 1.00 0.00 C ATOM 484 C VAL A 30 10.612 -7.317 -6.363 1.00 0.00 C ATOM 485 O VAL A 30 10.038 -6.575 -5.559 1.00 0.00 O ATOM 486 CB VAL A 30 12.222 -7.910 -4.509 1.00 0.00 C ATOM 487 CG1 VAL A 30 11.163 -8.679 -3.730 1.00 0.00 C ATOM 488 CG2 VAL A 30 13.611 -8.445 -4.185 1.00 0.00 C ATOM 0 H VAL A 30 13.547 -7.994 -7.383 1.00 0.00 H new ATOM 0 HA VAL A 30 11.913 -9.024 -6.314 1.00 0.00 H new ATOM 0 HB VAL A 30 12.173 -6.864 -4.206 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.379 -8.617 -2.663 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.182 -8.248 -3.927 1.00 0.00 H new ATOM 0 HG13 VAL A 30 11.170 -9.724 -4.041 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.780 -8.392 -3.109 1.00 0.00 H new ATOM 0 HG22 VAL A 30 13.687 -9.482 -4.513 1.00 0.00 H new ATOM 0 HG23 VAL A 30 14.361 -7.845 -4.700 1.00 0.00 H new ATOM 498 N ASP A 31 10.126 -7.588 -7.565 1.00 0.00 N ATOM 499 CA ASP A 31 8.884 -6.999 -8.045 1.00 0.00 C ATOM 500 C ASP A 31 8.038 -8.048 -8.757 1.00 0.00 C ATOM 501 O ASP A 31 8.030 -8.134 -9.986 1.00 0.00 O ATOM 502 CB ASP A 31 9.176 -5.825 -8.986 1.00 0.00 C ATOM 503 CG ASP A 31 7.916 -5.137 -9.480 1.00 0.00 C ATOM 504 OD1 ASP A 31 7.250 -4.461 -8.675 1.00 0.00 O ATOM 505 OD2 ASP A 31 7.600 -5.247 -10.685 1.00 0.00 O ATOM 0 H ASP A 31 10.576 -8.217 -8.230 1.00 0.00 H new ATOM 0 HA ASP A 31 8.326 -6.626 -7.186 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.802 -5.098 -8.468 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.747 -6.185 -9.842 1.00 0.00 H new ATOM 510 N GLY A 32 7.361 -8.869 -7.976 1.00 0.00 N ATOM 511 CA GLY A 32 6.456 -9.851 -8.531 1.00 0.00 C ATOM 512 C GLY A 32 5.144 -9.878 -7.781 1.00 0.00 C ATOM 513 O GLY A 32 4.083 -9.656 -8.367 1.00 0.00 O ATOM 0 H GLY A 32 7.422 -8.874 -6.958 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.272 -9.626 -9.581 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.919 -10.837 -8.493 1.00 0.00 H new ATOM 517 N LYS A 33 5.234 -10.112 -6.474 1.00 0.00 N ATOM 518 CA LYS A 33 4.072 -10.137 -5.589 1.00 0.00 C ATOM 519 C LYS A 33 3.082 -11.204 -6.033 1.00 0.00 C ATOM 520 O LYS A 33 1.936 -10.901 -6.366 1.00 0.00 O ATOM 521 CB LYS A 33 3.368 -8.771 -5.531 1.00 0.00 C ATOM 522 CG LYS A 33 4.224 -7.629 -4.991 1.00 0.00 C ATOM 523 CD LYS A 33 5.180 -7.064 -6.037 1.00 0.00 C ATOM 524 CE LYS A 33 4.483 -6.156 -7.050 1.00 0.00 C ATOM 525 NZ LYS A 33 3.486 -6.868 -7.895 1.00 0.00 N ATOM 0 H LYS A 33 6.118 -10.290 -5.997 1.00 0.00 H new ATOM 0 HA LYS A 33 4.436 -10.374 -4.589 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.031 -8.510 -6.534 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.478 -8.864 -4.909 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.574 -6.832 -4.631 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.797 -7.984 -4.135 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.969 -6.503 -5.536 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.661 -7.887 -6.565 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.984 -5.346 -6.518 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.234 -5.699 -7.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.403 -6.387 -8.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.796 -7.849 -8.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.562 -6.866 -7.418 1.00 0.00 H new ATOM 539 N LYS A 34 3.530 -12.450 -6.054 1.00 0.00 N ATOM 540 CA LYS A 34 2.678 -13.554 -6.451 1.00 0.00 C ATOM 541 C LYS A 34 1.680 -13.873 -5.348 1.00 0.00 C ATOM 542 O LYS A 34 2.045 -14.417 -4.305 1.00 0.00 O ATOM 543 CB LYS A 34 3.526 -14.785 -6.768 1.00 0.00 C ATOM 544 CG LYS A 34 4.598 -14.542 -7.822 1.00 0.00 C ATOM 545 CD LYS A 34 4.007 -14.061 -9.142 1.00 0.00 C ATOM 546 CE LYS A 34 3.062 -15.086 -9.751 1.00 0.00 C ATOM 547 NZ LYS A 34 2.555 -14.649 -11.076 1.00 0.00 N ATOM 0 H LYS A 34 4.480 -12.719 -5.800 1.00 0.00 H new ATOM 0 HA LYS A 34 2.127 -13.267 -7.347 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.004 -15.131 -5.851 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.871 -15.587 -7.108 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.308 -13.802 -7.452 1.00 0.00 H new ATOM 0 HG3 LYS A 34 5.156 -15.463 -7.990 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.471 -13.126 -8.980 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.813 -13.849 -9.844 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.579 -16.040 -9.856 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.222 -15.252 -9.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.914 -15.373 -11.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.040 -13.752 -10.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.355 -14.515 -11.727 1.00 0.00 H new ATOM 561 N ARG A 35 0.425 -13.527 -5.577 1.00 0.00 N ATOM 562 CA ARG A 35 -0.619 -13.747 -4.593 1.00 0.00 C ATOM 563 C ARG A 35 -1.897 -14.222 -5.269 1.00 0.00 C ATOM 564 O ARG A 35 -2.490 -13.506 -6.074 1.00 0.00 O ATOM 565 CB ARG A 35 -0.882 -12.464 -3.795 1.00 0.00 C ATOM 566 CG ARG A 35 -2.002 -12.592 -2.768 1.00 0.00 C ATOM 567 CD ARG A 35 -1.715 -13.683 -1.748 1.00 0.00 C ATOM 568 NE ARG A 35 -0.491 -13.424 -0.995 1.00 0.00 N ATOM 569 CZ ARG A 35 0.317 -14.376 -0.531 1.00 0.00 C ATOM 570 NH1 ARG A 35 0.034 -15.656 -0.733 1.00 0.00 N ATOM 571 NH2 ARG A 35 1.409 -14.042 0.144 1.00 0.00 N ATOM 0 H ARG A 35 0.104 -13.090 -6.441 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.284 -14.522 -3.903 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.035 -12.172 -3.283 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.129 -11.661 -4.489 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.133 -11.640 -2.254 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.940 -12.810 -3.279 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.555 -13.763 -1.058 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.630 -14.642 -2.258 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.239 -12.453 -0.813 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.807 -15.917 -1.247 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.658 -16.379 -0.374 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.628 -13.059 0.306 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.030 -14.768 0.501 1.00 0.00 H new ATOM 585 N GLN A 36 -2.301 -15.438 -4.949 1.00 0.00 N ATOM 586 CA GLN A 36 -3.533 -16.002 -5.468 1.00 0.00 C ATOM 587 C GLN A 36 -4.373 -16.565 -4.326 1.00 0.00 C ATOM 588 O GLN A 36 -4.104 -17.699 -3.877 1.00 0.00 O ATOM 589 CB GLN A 36 -3.236 -17.080 -6.520 1.00 0.00 C ATOM 590 CG GLN A 36 -2.142 -18.057 -6.118 1.00 0.00 C ATOM 591 CD GLN A 36 -1.947 -19.167 -7.132 1.00 0.00 C ATOM 592 OE1 GLN A 36 -2.176 -18.984 -8.331 1.00 0.00 O ATOM 593 NE2 GLN A 36 -1.526 -20.327 -6.660 1.00 0.00 N ATOM 594 OXT GLN A 36 -5.283 -15.852 -3.857 1.00 0.00 O ATOM 0 H GLN A 36 -1.787 -16.060 -4.325 1.00 0.00 H new ATOM 0 HA GLN A 36 -4.103 -15.211 -5.956 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.151 -17.638 -6.721 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -2.949 -16.593 -7.452 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.204 -17.515 -5.994 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -2.388 -18.494 -5.150 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.348 -20.437 -5.662 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -1.379 -21.112 -7.294 1.00 0.00 H new TER 603 GLN A 36