USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 270 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 3 ASN : amide:sc= 0.779 K(o=0.78,f=-6.9!) USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.397 X(o=-0.4,f=-0.4) USER MOD Single : A 10 THR OG1 : rot 74:sc= 1.25 USER MOD Single : A 12 GLN :FLIP amide:sc= 0 F(o=-1.2!,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.143 X(o=-0.14,f=0) USER MOD Single : A 15 HIS :FLIP no HD1:sc= -0.157 F(o=-0.81,f=-0.16) USER MOD Single : A 16 SER OG : rot -21:sc= 1.21 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -166:sc= 0.912 (180deg=0.453) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.871 0.016 3.416 1.00 0.00 N ATOM 2 CA ALA A 1 15.417 -1.335 3.025 1.00 0.00 C ATOM 3 C ALA A 1 13.904 -1.363 2.865 1.00 0.00 C ATOM 4 O ALA A 1 13.165 -1.032 3.791 1.00 0.00 O ATOM 5 CB ALA A 1 15.859 -2.361 4.059 1.00 0.00 C ATOM 0 H1 ALA A 1 16.906 0.018 3.521 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.596 0.700 2.683 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.431 0.282 4.320 1.00 0.00 H new ATOM 0 HA ALA A 1 15.870 -1.588 2.067 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.518 -3.351 3.758 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.947 -2.359 4.132 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.430 -2.109 5.029 1.00 0.00 H new ATOM 13 N CYS A 2 13.448 -1.758 1.687 1.00 0.00 N ATOM 14 CA CYS A 2 12.024 -1.835 1.403 1.00 0.00 C ATOM 15 C CYS A 2 11.762 -2.892 0.339 1.00 0.00 C ATOM 16 O CYS A 2 12.551 -3.054 -0.595 1.00 0.00 O ATOM 17 CB CYS A 2 11.491 -0.473 0.955 1.00 0.00 C ATOM 18 SG CYS A 2 12.197 0.125 -0.609 1.00 0.00 S ATOM 0 H CYS A 2 14.047 -2.032 0.908 1.00 0.00 H new ATOM 0 HA CYS A 2 11.499 -2.120 2.315 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.408 -0.535 0.851 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.695 0.259 1.736 1.00 0.00 H new ATOM 23 N ASN A 3 10.666 -3.613 0.479 1.00 0.00 N ATOM 24 CA ASN A 3 10.316 -4.652 -0.478 1.00 0.00 C ATOM 25 C ASN A 3 8.929 -4.394 -1.048 1.00 0.00 C ATOM 26 O ASN A 3 7.971 -4.213 -0.302 1.00 0.00 O ATOM 27 CB ASN A 3 10.384 -6.030 0.185 1.00 0.00 C ATOM 28 CG ASN A 3 10.161 -7.171 -0.792 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.073 -7.341 -1.339 1.00 0.00 O ATOM 30 ND2 ASN A 3 11.191 -7.969 -1.010 1.00 0.00 N ATOM 0 H ASN A 3 10.001 -3.501 1.245 1.00 0.00 H new ATOM 0 HA ASN A 3 11.034 -4.633 -1.298 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.358 -6.151 0.660 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.635 -6.084 0.975 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.099 -8.757 -1.650 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.079 -7.797 -0.538 1.00 0.00 H new ATOM 37 N PHE A 4 8.841 -4.360 -2.371 1.00 0.00 N ATOM 38 CA PHE A 4 7.586 -4.101 -3.069 1.00 0.00 C ATOM 39 C PHE A 4 6.512 -5.128 -2.717 1.00 0.00 C ATOM 40 O PHE A 4 5.405 -4.766 -2.320 1.00 0.00 O ATOM 41 CB PHE A 4 7.834 -4.093 -4.584 1.00 0.00 C ATOM 42 CG PHE A 4 6.582 -4.054 -5.419 1.00 0.00 C ATOM 43 CD1 PHE A 4 5.613 -3.087 -5.206 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.377 -4.994 -6.416 1.00 0.00 C ATOM 45 CE1 PHE A 4 4.465 -3.060 -5.973 1.00 0.00 C ATOM 46 CE2 PHE A 4 5.230 -4.970 -7.186 1.00 0.00 C ATOM 47 CZ PHE A 4 4.273 -4.002 -6.963 1.00 0.00 C ATOM 0 H PHE A 4 9.636 -4.511 -2.991 1.00 0.00 H new ATOM 0 HA PHE A 4 7.219 -3.126 -2.748 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.450 -3.229 -4.834 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.407 -4.981 -4.851 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.757 -2.347 -4.433 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.123 -5.755 -6.593 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.717 -2.301 -5.798 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.083 -5.708 -7.961 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.375 -3.981 -7.562 1.00 0.00 H new ATOM 57 N GLN A 5 6.836 -6.400 -2.874 1.00 0.00 N ATOM 58 CA GLN A 5 5.887 -7.468 -2.591 1.00 0.00 C ATOM 59 C GLN A 5 5.506 -7.485 -1.113 1.00 0.00 C ATOM 60 O GLN A 5 4.332 -7.628 -0.770 1.00 0.00 O ATOM 61 CB GLN A 5 6.460 -8.820 -3.010 1.00 0.00 C ATOM 62 CG GLN A 5 5.390 -9.865 -3.270 1.00 0.00 C ATOM 63 CD GLN A 5 4.417 -9.429 -4.348 1.00 0.00 C ATOM 64 OE1 GLN A 5 4.810 -9.167 -5.484 1.00 0.00 O ATOM 65 NE2 GLN A 5 3.144 -9.340 -3.998 1.00 0.00 N ATOM 0 H GLN A 5 7.749 -6.721 -3.196 1.00 0.00 H new ATOM 0 HA GLN A 5 4.984 -7.278 -3.171 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.060 -8.690 -3.911 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.131 -9.181 -2.230 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.863 -10.801 -3.566 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.844 -10.061 -2.347 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.860 -9.567 -3.045 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.447 -9.045 -4.681 1.00 0.00 H new ATOM 74 N SER A 6 6.497 -7.324 -0.244 1.00 0.00 N ATOM 75 CA SER A 6 6.251 -7.308 1.191 1.00 0.00 C ATOM 76 C SER A 6 5.356 -6.128 1.557 1.00 0.00 C ATOM 77 O SER A 6 4.436 -6.258 2.368 1.00 0.00 O ATOM 78 CB SER A 6 7.572 -7.246 1.955 1.00 0.00 C ATOM 79 OG SER A 6 8.380 -8.372 1.648 1.00 0.00 O ATOM 0 H SER A 6 7.475 -7.203 -0.508 1.00 0.00 H new ATOM 0 HA SER A 6 5.739 -8.228 1.472 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.104 -6.330 1.699 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.377 -7.213 3.027 1.00 0.00 H new ATOM 0 HG SER A 6 9.223 -8.315 2.145 1.00 0.00 H new ATOM 85 N CYS A 7 5.614 -4.987 0.931 1.00 0.00 N ATOM 86 CA CYS A 7 4.822 -3.791 1.161 1.00 0.00 C ATOM 87 C CYS A 7 3.394 -4.028 0.682 1.00 0.00 C ATOM 88 O CYS A 7 2.429 -3.680 1.366 1.00 0.00 O ATOM 89 CB CYS A 7 5.446 -2.597 0.429 1.00 0.00 C ATOM 90 SG CYS A 7 4.620 -1.002 0.734 1.00 0.00 S ATOM 0 H CYS A 7 6.370 -4.867 0.257 1.00 0.00 H new ATOM 0 HA CYS A 7 4.805 -3.567 2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.491 -2.512 0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.434 -2.798 -0.642 1.00 0.00 H new ATOM 95 N TRP A 8 3.273 -4.652 -0.489 1.00 0.00 N ATOM 96 CA TRP A 8 1.979 -4.970 -1.075 1.00 0.00 C ATOM 97 C TRP A 8 1.162 -5.831 -0.115 1.00 0.00 C ATOM 98 O TRP A 8 -0.003 -5.542 0.160 1.00 0.00 O ATOM 99 CB TRP A 8 2.187 -5.702 -2.403 1.00 0.00 C ATOM 100 CG TRP A 8 0.923 -5.956 -3.167 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.108 -7.047 -3.073 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.344 -5.109 -4.168 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.948 -6.922 -3.934 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.827 -5.744 -4.622 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.696 -3.875 -4.717 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.646 -5.186 -5.600 1.00 0.00 C ATOM 107 CZ3 TRP A 8 -0.117 -3.322 -5.689 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.276 -3.976 -6.122 1.00 0.00 C ATOM 0 H TRP A 8 4.069 -4.949 -1.054 1.00 0.00 H new ATOM 0 HA TRP A 8 1.430 -4.046 -1.259 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.864 -5.117 -3.026 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.678 -6.655 -2.207 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.273 -7.887 -2.415 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.704 -7.598 -4.046 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.587 -3.361 -4.388 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.541 -5.690 -5.935 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.147 -2.368 -6.122 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.890 -3.517 -6.883 1.00 0.00 H new ATOM 119 N ALA A 9 1.791 -6.880 0.402 1.00 0.00 N ATOM 120 CA ALA A 9 1.138 -7.783 1.339 1.00 0.00 C ATOM 121 C ALA A 9 0.748 -7.056 2.622 1.00 0.00 C ATOM 122 O ALA A 9 -0.353 -7.242 3.141 1.00 0.00 O ATOM 123 CB ALA A 9 2.044 -8.963 1.653 1.00 0.00 C ATOM 0 H ALA A 9 2.757 -7.126 0.186 1.00 0.00 H new ATOM 0 HA ALA A 9 0.226 -8.154 0.872 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.543 -9.630 2.355 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.267 -9.505 0.734 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.972 -8.601 2.096 1.00 0.00 H new ATOM 129 N THR A 10 1.658 -6.229 3.124 1.00 0.00 N ATOM 130 CA THR A 10 1.428 -5.468 4.345 1.00 0.00 C ATOM 131 C THR A 10 0.256 -4.496 4.184 1.00 0.00 C ATOM 132 O THR A 10 -0.657 -4.456 5.014 1.00 0.00 O ATOM 133 CB THR A 10 2.699 -4.687 4.737 1.00 0.00 C ATOM 134 OG1 THR A 10 3.794 -5.599 4.909 1.00 0.00 O ATOM 135 CG2 THR A 10 2.489 -3.896 6.019 1.00 0.00 C ATOM 0 H THR A 10 2.571 -6.068 2.698 1.00 0.00 H new ATOM 0 HA THR A 10 1.180 -6.177 5.135 1.00 0.00 H new ATOM 0 HB THR A 10 2.924 -3.984 3.935 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.096 -5.917 4.032 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.403 -3.357 6.268 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.675 -3.185 5.878 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.238 -4.579 6.831 1.00 0.00 H new ATOM 143 N CYS A 11 0.285 -3.719 3.110 1.00 0.00 N ATOM 144 CA CYS A 11 -0.765 -2.750 2.834 1.00 0.00 C ATOM 145 C CYS A 11 -2.103 -3.435 2.591 1.00 0.00 C ATOM 146 O CYS A 11 -3.135 -2.969 3.070 1.00 0.00 O ATOM 147 CB CYS A 11 -0.382 -1.895 1.630 1.00 0.00 C ATOM 148 SG CYS A 11 1.080 -0.851 1.912 1.00 0.00 S ATOM 0 H CYS A 11 1.029 -3.742 2.413 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.873 -2.110 3.709 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.193 -2.547 0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.226 -1.259 1.364 1.00 0.00 H new ATOM 153 N GLN A 12 -2.079 -4.539 1.852 1.00 0.00 N ATOM 154 CA GLN A 12 -3.293 -5.284 1.544 1.00 0.00 C ATOM 155 C GLN A 12 -3.887 -5.906 2.805 1.00 0.00 C ATOM 156 O GLN A 12 -5.101 -5.999 2.945 1.00 0.00 O ATOM 157 CB GLN A 12 -3.006 -6.369 0.504 1.00 0.00 C ATOM 158 CG GLN A 12 -4.255 -7.072 -0.008 1.00 0.00 C ATOM 159 CD GLN A 12 -3.953 -8.142 -1.041 1.00 0.00 C ATOM 160 OE1 GLN A 12 -2.677 -8.403 -1.279 1.00 0.00 O flip ATOM 161 NE2 GLN A 12 -4.864 -8.739 -1.616 1.00 0.00 N flip ATOM 0 H GLN A 12 -1.229 -4.938 1.454 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.021 -4.586 1.131 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.480 -5.921 -0.339 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.336 -7.110 0.940 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.781 -7.525 0.833 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.928 -6.334 -0.444 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.836 -8.510 -1.406 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.647 -9.462 -2.302 1.00 0.00 H new ATOM 170 N ALA A 13 -3.026 -6.334 3.717 1.00 0.00 N ATOM 171 CA ALA A 13 -3.476 -6.951 4.959 1.00 0.00 C ATOM 172 C ALA A 13 -4.226 -5.952 5.838 1.00 0.00 C ATOM 173 O ALA A 13 -5.288 -6.258 6.376 1.00 0.00 O ATOM 174 CB ALA A 13 -2.294 -7.533 5.715 1.00 0.00 C ATOM 0 H ALA A 13 -2.013 -6.266 3.622 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.166 -7.755 4.703 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.644 -7.991 6.640 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.804 -8.288 5.099 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.585 -6.739 5.948 1.00 0.00 H new ATOM 180 N GLN A 14 -3.660 -4.762 5.988 1.00 0.00 N ATOM 181 CA GLN A 14 -4.271 -3.725 6.813 1.00 0.00 C ATOM 182 C GLN A 14 -5.435 -3.050 6.094 1.00 0.00 C ATOM 183 O GLN A 14 -6.515 -2.884 6.658 1.00 0.00 O ATOM 184 CB GLN A 14 -3.226 -2.684 7.211 1.00 0.00 C ATOM 185 CG GLN A 14 -2.101 -3.254 8.056 1.00 0.00 C ATOM 186 CD GLN A 14 -1.082 -2.208 8.459 1.00 0.00 C ATOM 187 OE1 GLN A 14 -1.404 -1.242 9.152 1.00 0.00 O ATOM 188 NE2 GLN A 14 0.153 -2.395 8.026 1.00 0.00 N ATOM 0 H GLN A 14 -2.780 -4.490 5.550 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.664 -4.203 7.710 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.804 -2.240 6.309 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.715 -1.881 7.763 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.521 -3.710 8.953 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.601 -4.047 7.500 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.375 -3.210 7.454 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.884 -1.724 8.264 1.00 0.00 H new ATOM 197 N HIS A 15 -5.209 -2.657 4.849 1.00 0.00 N ATOM 198 CA HIS A 15 -6.234 -1.996 4.052 1.00 0.00 C ATOM 199 C HIS A 15 -6.886 -2.995 3.107 1.00 0.00 C ATOM 200 O HIS A 15 -6.958 -2.755 1.920 1.00 0.00 O ATOM 201 CB HIS A 15 -5.621 -0.852 3.231 1.00 0.00 C ATOM 202 CG HIS A 15 -4.735 0.067 4.015 1.00 0.00 C ATOM 203 ND1 HIS A 15 -3.422 0.362 3.869 1.00 0.00 N flip ATOM 204 CD2 HIS A 15 -5.171 0.804 5.094 1.00 0.00 C flip ATOM 205 CE1 HIS A 15 -3.096 1.261 4.852 1.00 0.00 C flip ATOM 206 NE2 HIS A 15 -4.169 1.512 5.576 1.00 0.00 N flip ATOM 0 H HIS A 15 -4.320 -2.785 4.366 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.985 -1.589 4.730 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.045 -1.279 2.410 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.427 -0.268 2.786 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -6.178 0.802 5.485 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.119 1.693 5.008 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -4.216 2.146 6.373 1.00 0.00 H new ATOM 215 N SER A 16 -7.321 -4.123 3.636 1.00 0.00 N ATOM 216 CA SER A 16 -7.923 -5.183 2.827 1.00 0.00 C ATOM 217 C SER A 16 -9.129 -4.743 1.992 1.00 0.00 C ATOM 218 O SER A 16 -9.135 -4.902 0.771 1.00 0.00 O ATOM 219 CB SER A 16 -8.340 -6.337 3.734 1.00 0.00 C ATOM 220 OG SER A 16 -7.214 -6.923 4.363 1.00 0.00 O ATOM 0 H SER A 16 -7.271 -4.336 4.632 1.00 0.00 H new ATOM 0 HA SER A 16 -7.155 -5.485 2.115 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.036 -5.976 4.491 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.867 -7.091 3.150 1.00 0.00 H new ATOM 0 HG SER A 16 -6.407 -6.715 3.848 1.00 0.00 H new ATOM 226 N ILE A 17 -10.167 -4.258 2.654 1.00 0.00 N ATOM 227 CA ILE A 17 -11.410 -3.883 1.973 1.00 0.00 C ATOM 228 C ILE A 17 -11.289 -2.747 0.961 1.00 0.00 C ATOM 229 O ILE A 17 -12.013 -2.732 -0.033 1.00 0.00 O ATOM 230 CB ILE A 17 -12.539 -3.558 2.972 1.00 0.00 C ATOM 231 CG1 ILE A 17 -12.070 -2.545 4.014 1.00 0.00 C ATOM 232 CG2 ILE A 17 -13.023 -4.832 3.647 1.00 0.00 C ATOM 233 CD1 ILE A 17 -13.187 -1.991 4.867 1.00 0.00 C ATOM 0 H ILE A 17 -10.180 -4.112 3.663 1.00 0.00 H new ATOM 0 HA ILE A 17 -11.659 -4.776 1.399 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.369 -3.115 2.421 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -11.331 -3.018 4.661 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -11.569 -1.721 3.507 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -13.820 -4.591 4.350 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -13.401 -5.522 2.893 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.195 -5.297 4.182 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -12.778 -1.279 5.584 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.916 -1.488 4.231 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -13.674 -2.806 5.403 1.00 0.00 H new ATOM 245 N TYR A 18 -10.408 -1.800 1.194 1.00 0.00 N ATOM 246 CA TYR A 18 -10.263 -0.682 0.264 1.00 0.00 C ATOM 247 C TYR A 18 -8.844 -0.568 -0.255 1.00 0.00 C ATOM 248 O TYR A 18 -8.347 0.533 -0.507 1.00 0.00 O ATOM 249 CB TYR A 18 -10.694 0.636 0.915 1.00 0.00 C ATOM 250 CG TYR A 18 -12.195 0.829 0.973 1.00 0.00 C ATOM 251 CD1 TYR A 18 -12.979 0.135 1.885 1.00 0.00 C ATOM 252 CD2 TYR A 18 -12.826 1.714 0.110 1.00 0.00 C ATOM 253 CE1 TYR A 18 -14.347 0.317 1.935 1.00 0.00 C ATOM 254 CE2 TYR A 18 -14.193 1.902 0.154 1.00 0.00 C ATOM 255 CZ TYR A 18 -14.948 1.201 1.067 1.00 0.00 C ATOM 256 OH TYR A 18 -16.311 1.386 1.110 1.00 0.00 O ATOM 0 H TYR A 18 -9.787 -1.772 2.003 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.918 -0.883 -0.583 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -10.293 0.678 1.928 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.252 1.465 0.362 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -12.511 -0.559 2.567 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -12.237 2.265 -0.608 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -14.942 -0.231 2.651 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -14.668 2.595 -0.524 1.00 0.00 H new ATOM 0 HH TYR A 18 -16.573 2.044 0.432 1.00 0.00 H new ATOM 266 N PHE A 19 -8.196 -1.705 -0.417 1.00 0.00 N ATOM 267 CA PHE A 19 -6.824 -1.735 -0.910 1.00 0.00 C ATOM 268 C PHE A 19 -6.745 -1.316 -2.370 1.00 0.00 C ATOM 269 O PHE A 19 -7.475 -1.834 -3.217 1.00 0.00 O ATOM 270 CB PHE A 19 -6.219 -3.133 -0.767 1.00 0.00 C ATOM 271 CG PHE A 19 -4.786 -3.203 -1.184 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.842 -2.401 -0.574 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.387 -4.062 -2.189 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.517 -2.453 -0.959 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.066 -4.122 -2.580 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.129 -3.316 -1.964 1.00 0.00 C ATOM 0 H PHE A 19 -8.593 -2.623 -0.216 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.258 -1.027 -0.304 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.304 -3.453 0.271 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.799 -3.835 -1.366 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.143 -1.726 0.213 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.117 -4.693 -2.674 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.787 -1.821 -0.476 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.765 -4.798 -3.367 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.094 -3.361 -2.268 1.00 0.00 H new ATOM 286 N ARG A 20 -5.827 -0.412 -2.667 1.00 0.00 N ATOM 287 CA ARG A 20 -5.624 0.024 -4.030 1.00 0.00 C ATOM 288 C ARG A 20 -4.319 -0.574 -4.539 1.00 0.00 C ATOM 289 O ARG A 20 -4.320 -1.608 -5.207 1.00 0.00 O ATOM 290 CB ARG A 20 -5.602 1.553 -4.130 1.00 0.00 C ATOM 291 CG ARG A 20 -5.525 2.079 -5.561 1.00 0.00 C ATOM 292 CD ARG A 20 -6.747 1.679 -6.382 1.00 0.00 C ATOM 293 NE ARG A 20 -6.738 0.258 -6.735 1.00 0.00 N ATOM 294 CZ ARG A 20 -7.744 -0.372 -7.340 1.00 0.00 C ATOM 295 NH1 ARG A 20 -8.845 0.287 -7.686 1.00 0.00 N ATOM 296 NH2 ARG A 20 -7.647 -1.668 -7.601 1.00 0.00 N ATOM 0 H ARG A 20 -5.214 0.031 -1.982 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.454 -0.321 -4.647 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.499 1.951 -3.655 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.748 1.932 -3.568 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.439 3.165 -5.544 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.624 1.696 -6.041 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.651 1.905 -5.817 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.782 2.277 -7.293 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.907 -0.285 -6.502 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.926 1.285 -7.489 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.609 -0.205 -8.149 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.804 -2.179 -7.339 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.415 -2.154 -8.064 1.00 0.00 H new ATOM 310 N ARG A 21 -3.210 0.056 -4.190 1.00 0.00 N ATOM 311 CA ARG A 21 -1.901 -0.437 -4.579 1.00 0.00 C ATOM 312 C ARG A 21 -0.897 -0.192 -3.460 1.00 0.00 C ATOM 313 O ARG A 21 -1.179 0.538 -2.513 1.00 0.00 O ATOM 314 CB ARG A 21 -1.427 0.203 -5.889 1.00 0.00 C ATOM 315 CG ARG A 21 -1.231 1.708 -5.822 1.00 0.00 C ATOM 316 CD ARG A 21 -0.633 2.235 -7.116 1.00 0.00 C ATOM 317 NE ARG A 21 -0.337 3.665 -7.051 1.00 0.00 N ATOM 318 CZ ARG A 21 0.280 4.343 -8.017 1.00 0.00 C ATOM 319 NH1 ARG A 21 0.678 3.723 -9.124 1.00 0.00 N ATOM 320 NH2 ARG A 21 0.506 5.641 -7.870 1.00 0.00 N ATOM 0 H ARG A 21 -3.191 0.912 -3.636 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.979 -1.510 -4.752 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.486 -0.260 -6.185 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.152 -0.021 -6.671 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.188 2.195 -5.634 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.577 1.957 -4.986 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.282 1.687 -7.340 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.326 2.047 -7.936 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.620 4.175 -6.214 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.511 2.723 -9.237 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.150 4.247 -9.861 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.208 6.117 -7.019 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.978 6.163 -8.608 1.00 0.00 H new ATOM 334 N ALA A 22 0.266 -0.801 -3.575 1.00 0.00 N ATOM 335 CA ALA A 22 1.320 -0.649 -2.587 1.00 0.00 C ATOM 336 C ALA A 22 2.660 -0.590 -3.291 1.00 0.00 C ATOM 337 O ALA A 22 2.826 -1.193 -4.350 1.00 0.00 O ATOM 338 CB ALA A 22 1.288 -1.788 -1.586 1.00 0.00 C ATOM 0 H ALA A 22 0.509 -1.414 -4.353 1.00 0.00 H new ATOM 0 HA ALA A 22 1.163 0.279 -2.036 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.086 -1.653 -0.856 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.326 -1.796 -1.074 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.429 -2.735 -2.107 1.00 0.00 H new ATOM 344 N PHE A 23 3.600 0.145 -2.726 1.00 0.00 N ATOM 345 CA PHE A 23 4.921 0.283 -3.328 1.00 0.00 C ATOM 346 C PHE A 23 5.907 0.872 -2.334 1.00 0.00 C ATOM 347 O PHE A 23 5.521 1.316 -1.253 1.00 0.00 O ATOM 348 CB PHE A 23 4.846 1.173 -4.582 1.00 0.00 C ATOM 349 CG PHE A 23 4.316 2.568 -4.335 1.00 0.00 C ATOM 350 CD1 PHE A 23 5.083 3.522 -3.676 1.00 0.00 C ATOM 351 CD2 PHE A 23 3.046 2.922 -4.763 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.596 4.794 -3.451 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.553 4.194 -4.541 1.00 0.00 C ATOM 354 CZ PHE A 23 3.328 5.131 -3.884 1.00 0.00 C ATOM 0 H PHE A 23 3.477 0.657 -1.852 1.00 0.00 H new ATOM 0 HA PHE A 23 5.269 -0.709 -3.616 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.842 1.249 -5.017 1.00 0.00 H new ATOM 0 HB3 PHE A 23 4.212 0.683 -5.321 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.075 3.264 -3.335 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.434 2.195 -5.276 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.205 5.524 -2.938 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.562 4.456 -4.881 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.943 6.125 -3.709 1.00 0.00 H new ATOM 364 N CYS A 24 7.174 0.909 -2.712 1.00 0.00 N ATOM 365 CA CYS A 24 8.184 1.485 -1.850 1.00 0.00 C ATOM 366 C CYS A 24 8.452 2.917 -2.270 1.00 0.00 C ATOM 367 O CYS A 24 8.810 3.190 -3.416 1.00 0.00 O ATOM 368 CB CYS A 24 9.487 0.682 -1.880 1.00 0.00 C ATOM 369 SG CYS A 24 10.913 1.583 -1.175 1.00 0.00 S ATOM 0 H CYS A 24 7.522 0.550 -3.601 1.00 0.00 H new ATOM 0 HA CYS A 24 7.806 1.460 -0.828 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.345 -0.247 -1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.713 0.409 -2.911 1.00 0.00 H new ATOM 374 N ASP A 25 8.279 3.821 -1.330 1.00 0.00 N ATOM 375 CA ASP A 25 8.505 5.231 -1.564 1.00 0.00 C ATOM 376 C ASP A 25 9.765 5.640 -0.828 1.00 0.00 C ATOM 377 O ASP A 25 9.812 5.577 0.403 1.00 0.00 O ATOM 378 CB ASP A 25 7.293 6.032 -1.087 1.00 0.00 C ATOM 379 CG ASP A 25 7.497 7.529 -1.157 1.00 0.00 C ATOM 380 OD1 ASP A 25 7.789 8.047 -2.253 1.00 0.00 O ATOM 381 OD2 ASP A 25 7.326 8.199 -0.116 1.00 0.00 O ATOM 0 H ASP A 25 7.977 3.599 -0.381 1.00 0.00 H new ATOM 0 HA ASP A 25 8.635 5.431 -2.628 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.427 5.762 -1.692 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.063 5.752 -0.059 1.00 0.00 H new ATOM 386 N ARG A 26 10.794 6.013 -1.591 1.00 0.00 N ATOM 387 CA ARG A 26 12.089 6.389 -1.042 1.00 0.00 C ATOM 388 C ARG A 26 12.746 5.180 -0.377 1.00 0.00 C ATOM 389 O ARG A 26 13.532 4.466 -1.003 1.00 0.00 O ATOM 390 CB ARG A 26 11.938 7.540 -0.052 1.00 0.00 C ATOM 391 CG ARG A 26 11.557 8.852 -0.711 1.00 0.00 C ATOM 392 CD ARG A 26 11.042 9.848 0.312 1.00 0.00 C ATOM 393 NE ARG A 26 9.709 9.490 0.795 1.00 0.00 N ATOM 394 CZ ARG A 26 9.164 9.967 1.912 1.00 0.00 C ATOM 395 NH1 ARG A 26 9.855 10.773 2.711 1.00 0.00 N ATOM 396 NH2 ARG A 26 7.922 9.629 2.228 1.00 0.00 N ATOM 0 H ARG A 26 10.748 6.061 -2.609 1.00 0.00 H new ATOM 0 HA ARG A 26 12.731 6.728 -1.855 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.180 7.278 0.686 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.876 7.671 0.488 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.423 9.269 -1.225 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.792 8.674 -1.467 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.733 9.895 1.154 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.013 10.843 -0.132 1.00 0.00 H new ATOM 0 HE ARG A 26 9.161 8.832 0.240 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.812 11.032 2.471 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.428 11.133 3.565 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.391 9.008 1.617 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.497 9.990 3.082 1.00 0.00 H new ATOM 410 N SER A 27 12.392 4.941 0.875 1.00 0.00 N ATOM 411 CA SER A 27 12.905 3.808 1.632 1.00 0.00 C ATOM 412 C SER A 27 11.866 3.370 2.653 1.00 0.00 C ATOM 413 O SER A 27 12.202 2.844 3.715 1.00 0.00 O ATOM 414 CB SER A 27 14.205 4.184 2.347 1.00 0.00 C ATOM 415 OG SER A 27 15.205 4.593 1.429 1.00 0.00 O ATOM 0 H SER A 27 11.740 5.527 1.397 1.00 0.00 H new ATOM 0 HA SER A 27 13.112 2.989 0.943 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.011 4.988 3.057 1.00 0.00 H new ATOM 0 HB3 SER A 27 14.565 3.331 2.922 1.00 0.00 H new ATOM 0 HG SER A 27 16.021 4.828 1.918 1.00 0.00 H new ATOM 421 N GLN A 28 10.602 3.606 2.333 1.00 0.00 N ATOM 422 CA GLN A 28 9.510 3.258 3.225 1.00 0.00 C ATOM 423 C GLN A 28 8.338 2.682 2.448 1.00 0.00 C ATOM 424 O GLN A 28 8.060 3.095 1.322 1.00 0.00 O ATOM 425 CB GLN A 28 9.048 4.495 4.000 1.00 0.00 C ATOM 426 CG GLN A 28 10.129 5.109 4.873 1.00 0.00 C ATOM 427 CD GLN A 28 9.706 6.424 5.489 1.00 0.00 C ATOM 428 OE1 GLN A 28 8.726 6.489 6.234 1.00 0.00 O ATOM 429 NE2 GLN A 28 10.436 7.482 5.177 1.00 0.00 N ATOM 0 H GLN A 28 10.308 4.039 1.458 1.00 0.00 H new ATOM 0 HA GLN A 28 9.872 2.504 3.924 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.696 5.245 3.292 1.00 0.00 H new ATOM 0 HB3 GLN A 28 8.198 4.224 4.626 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.391 4.409 5.666 1.00 0.00 H new ATOM 0 HG3 GLN A 28 11.027 5.265 4.276 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.239 7.382 4.556 1.00 0.00 H new ATOM 0 HE22 GLN A 28 10.196 8.397 5.557 1.00 0.00 H new ATOM 438 N CYS A 29 7.646 1.740 3.066 1.00 0.00 N ATOM 439 CA CYS A 29 6.483 1.116 2.458 1.00 0.00 C ATOM 440 C CYS A 29 5.339 2.122 2.407 1.00 0.00 C ATOM 441 O CYS A 29 4.959 2.687 3.434 1.00 0.00 O ATOM 442 CB CYS A 29 6.077 -0.124 3.265 1.00 0.00 C ATOM 443 SG CYS A 29 4.500 -0.890 2.758 1.00 0.00 S ATOM 0 H CYS A 29 7.872 1.388 3.996 1.00 0.00 H new ATOM 0 HA CYS A 29 6.723 0.802 1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.869 -0.869 3.182 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.008 0.152 4.317 1.00 0.00 H new ATOM 448 N LYS A 30 4.798 2.355 1.224 1.00 0.00 N ATOM 449 CA LYS A 30 3.706 3.297 1.073 1.00 0.00 C ATOM 450 C LYS A 30 2.429 2.561 0.707 1.00 0.00 C ATOM 451 O LYS A 30 2.387 1.813 -0.273 1.00 0.00 O ATOM 452 CB LYS A 30 4.037 4.348 0.015 1.00 0.00 C ATOM 453 CG LYS A 30 3.039 5.496 -0.031 1.00 0.00 C ATOM 454 CD LYS A 30 3.041 6.294 1.266 1.00 0.00 C ATOM 455 CE LYS A 30 4.385 6.960 1.524 1.00 0.00 C ATOM 456 NZ LYS A 30 4.683 8.024 0.529 1.00 0.00 N ATOM 0 H LYS A 30 5.096 1.906 0.358 1.00 0.00 H new ATOM 0 HA LYS A 30 3.558 3.809 2.024 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.032 4.749 0.211 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.073 3.869 -0.963 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.280 6.155 -0.865 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.039 5.102 -0.215 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.261 7.055 1.225 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.798 5.634 2.098 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.390 7.390 2.526 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.173 6.208 1.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.688 8.285 0.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.474 7.673 -0.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.096 8.859 0.727 1.00 0.00 H new ATOM 470 N CYS A 31 1.401 2.770 1.504 1.00 0.00 N ATOM 471 CA CYS A 31 0.123 2.125 1.284 1.00 0.00 C ATOM 472 C CYS A 31 -0.861 3.049 0.591 1.00 0.00 C ATOM 473 O CYS A 31 -1.040 4.201 0.989 1.00 0.00 O ATOM 474 CB CYS A 31 -0.464 1.652 2.604 1.00 0.00 C ATOM 475 SG CYS A 31 0.513 0.360 3.435 1.00 0.00 S ATOM 0 H CYS A 31 1.427 3.387 2.316 1.00 0.00 H new ATOM 0 HA CYS A 31 0.299 1.268 0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.559 2.507 3.274 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.470 1.273 2.426 1.00 0.00 H new ATOM 480 N VAL A 32 -1.510 2.525 -0.433 1.00 0.00 N ATOM 481 CA VAL A 32 -2.495 3.272 -1.187 1.00 0.00 C ATOM 482 C VAL A 32 -3.854 2.614 -1.006 1.00 0.00 C ATOM 483 O VAL A 32 -3.982 1.391 -1.119 1.00 0.00 O ATOM 484 CB VAL A 32 -2.117 3.333 -2.676 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.050 4.253 -3.443 1.00 0.00 C ATOM 486 CG2 VAL A 32 -0.673 3.778 -2.817 1.00 0.00 C ATOM 0 H VAL A 32 -1.368 1.571 -0.763 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.532 4.296 -0.816 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.223 2.337 -3.105 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.757 4.275 -4.493 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.073 3.886 -3.359 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.991 5.259 -3.028 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.407 3.821 -3.873 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.552 4.766 -2.372 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.022 3.068 -2.307 1.00 0.00 H new ATOM 496 N PHE A 33 -4.852 3.416 -0.687 1.00 0.00 N ATOM 497 CA PHE A 33 -6.190 2.912 -0.439 1.00 0.00 C ATOM 498 C PHE A 33 -7.229 3.995 -0.686 1.00 0.00 C ATOM 499 O PHE A 33 -6.957 5.185 -0.514 1.00 0.00 O ATOM 500 CB PHE A 33 -6.284 2.402 1.003 1.00 0.00 C ATOM 501 CG PHE A 33 -5.882 3.429 2.028 1.00 0.00 C ATOM 502 CD1 PHE A 33 -4.554 3.575 2.400 1.00 0.00 C ATOM 503 CD2 PHE A 33 -6.830 4.261 2.604 1.00 0.00 C ATOM 504 CE1 PHE A 33 -4.181 4.526 3.329 1.00 0.00 C ATOM 505 CE2 PHE A 33 -6.463 5.214 3.533 1.00 0.00 C ATOM 506 CZ PHE A 33 -5.137 5.347 3.897 1.00 0.00 C ATOM 0 H PHE A 33 -4.760 4.427 -0.593 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.391 2.090 -1.126 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.307 2.083 1.202 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.649 1.523 1.112 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.803 2.937 1.958 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.868 4.162 2.322 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -3.144 4.628 3.611 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -7.212 5.855 3.975 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.848 6.091 4.624 1.00 0.00 H new ATOM 516 N VAL A 34 -8.413 3.574 -1.084 1.00 0.00 N ATOM 517 CA VAL A 34 -9.502 4.498 -1.356 1.00 0.00 C ATOM 518 C VAL A 34 -10.449 4.589 -0.169 1.00 0.00 C ATOM 519 O VAL A 34 -10.340 3.822 0.789 1.00 0.00 O ATOM 520 CB VAL A 34 -10.296 4.096 -2.612 1.00 0.00 C ATOM 521 CG1 VAL A 34 -9.492 4.392 -3.863 1.00 0.00 C ATOM 522 CG2 VAL A 34 -10.682 2.627 -2.559 1.00 0.00 C ATOM 0 H VAL A 34 -8.649 2.592 -1.228 1.00 0.00 H new ATOM 0 HA VAL A 34 -9.048 5.473 -1.533 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.212 4.686 -2.642 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.067 4.102 -4.742 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.271 5.458 -3.909 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -8.559 3.829 -3.838 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.242 2.365 -3.457 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -9.781 2.016 -2.502 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.300 2.445 -1.680 1.00 0.00 H new ATOM 532 N ARG A 35 -11.371 5.531 -0.234 1.00 0.00 N ATOM 533 CA ARG A 35 -12.339 5.724 0.835 1.00 0.00 C ATOM 534 C ARG A 35 -13.751 5.459 0.329 1.00 0.00 C ATOM 535 O ARG A 35 -14.586 4.895 1.043 1.00 0.00 O ATOM 536 CB ARG A 35 -12.245 7.139 1.408 1.00 0.00 C ATOM 537 CG ARG A 35 -10.930 7.435 2.112 1.00 0.00 C ATOM 538 CD ARG A 35 -10.976 8.783 2.810 1.00 0.00 C ATOM 539 NE ARG A 35 -12.027 8.831 3.827 1.00 0.00 N ATOM 540 CZ ARG A 35 -12.888 9.840 3.962 1.00 0.00 C ATOM 541 NH1 ARG A 35 -12.809 10.897 3.163 1.00 0.00 N ATOM 542 NH2 ARG A 35 -13.819 9.790 4.906 1.00 0.00 N ATOM 0 H ARG A 35 -11.472 6.177 -1.017 1.00 0.00 H new ATOM 0 HA ARG A 35 -12.109 5.014 1.630 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -12.382 7.857 0.600 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -13.064 7.290 2.111 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -10.719 6.652 2.840 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -10.116 7.424 1.388 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -10.011 8.985 3.274 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.146 9.568 2.074 1.00 0.00 H new ATOM 0 HE ARG A 35 -12.106 8.045 4.472 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -12.088 10.939 2.443 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -13.469 11.667 3.269 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -13.874 8.982 5.525 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -14.479 10.560 5.012 1.00 0.00 H new ATOM 556 N GLY A 36 -14.011 5.866 -0.901 1.00 0.00 N ATOM 557 CA GLY A 36 -15.316 5.670 -1.490 1.00 0.00 C ATOM 558 C GLY A 36 -15.338 6.103 -2.936 1.00 0.00 C ATOM 559 O GLY A 36 -16.438 6.263 -3.501 1.00 0.00 O ATOM 560 OXT GLY A 36 -14.246 6.292 -3.514 1.00 0.00 O ATOM 0 H GLY A 36 -13.336 6.332 -1.507 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -15.595 4.619 -1.419 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -16.059 6.235 -0.928 1.00 0.00 H new TER 564 GLY A 36