USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=7 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 Single : A 1 ALA N :NH3+ 134:sc= 0.0243 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0.664 K(o=0.66,f=-7.7!) USER MOD Single : A 5 GLN : amide:sc= -0.973 K(o=-0.97,f=-3.2!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 70:sc= 1.21 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.439 X(o=-0.44,f=-0.00046) USER MOD Single : A 15 HIS : no HE2:sc= -0.405 X(o=-0.4,f=-0.63) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -51:sc= 0.516 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.801 -0.585 6.207 1.00 0.00 N ATOM 2 CA ALA A 1 13.594 -1.596 5.150 1.00 0.00 C ATOM 3 C ALA A 1 12.429 -1.202 4.255 1.00 0.00 C ATOM 4 O ALA A 1 11.430 -0.661 4.725 1.00 0.00 O ATOM 5 CB ALA A 1 13.346 -2.966 5.761 1.00 0.00 C ATOM 0 H1 ALA A 1 13.928 -1.061 7.123 1.00 0.00 H new ATOM 0 H2 ALA A 1 14.648 -0.023 5.989 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.973 0.042 6.255 1.00 0.00 H new ATOM 0 HA ALA A 1 14.498 -1.645 4.544 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.196 -3.697 4.966 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.206 -3.257 6.364 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.458 -2.928 6.391 1.00 0.00 H new ATOM 13 N CYS A 2 12.563 -1.468 2.968 1.00 0.00 N ATOM 14 CA CYS A 2 11.525 -1.143 2.008 1.00 0.00 C ATOM 15 C CYS A 2 11.576 -2.137 0.853 1.00 0.00 C ATOM 16 O CYS A 2 12.583 -2.237 0.148 1.00 0.00 O ATOM 17 CB CYS A 2 11.706 0.290 1.502 1.00 0.00 C ATOM 18 SG CYS A 2 10.266 0.970 0.623 1.00 0.00 S ATOM 0 H CYS A 2 13.387 -1.911 2.562 1.00 0.00 H new ATOM 0 HA CYS A 2 10.549 -1.211 2.488 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.935 0.935 2.350 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.569 0.320 0.837 1.00 0.00 H new ATOM 23 N ASN A 3 10.498 -2.888 0.684 1.00 0.00 N ATOM 24 CA ASN A 3 10.415 -3.897 -0.361 1.00 0.00 C ATOM 25 C ASN A 3 9.018 -3.907 -0.970 1.00 0.00 C ATOM 26 O ASN A 3 8.028 -3.838 -0.250 1.00 0.00 O ATOM 27 CB ASN A 3 10.775 -5.266 0.229 1.00 0.00 C ATOM 28 CG ASN A 3 10.639 -6.411 -0.756 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.533 -6.837 -1.082 1.00 0.00 O ATOM 30 ND2 ASN A 3 11.762 -6.920 -1.233 1.00 0.00 N ATOM 0 H ASN A 3 9.661 -2.816 1.263 1.00 0.00 H new ATOM 0 HA ASN A 3 11.122 -3.664 -1.157 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.801 -5.235 0.596 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.134 -5.461 1.089 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.730 -7.694 -1.896 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.661 -6.538 -0.938 1.00 0.00 H new ATOM 37 N PHE A 4 8.950 -3.969 -2.294 1.00 0.00 N ATOM 38 CA PHE A 4 7.680 -3.959 -3.020 1.00 0.00 C ATOM 39 C PHE A 4 6.735 -5.071 -2.564 1.00 0.00 C ATOM 40 O PHE A 4 5.597 -4.806 -2.178 1.00 0.00 O ATOM 41 CB PHE A 4 7.947 -4.084 -4.525 1.00 0.00 C ATOM 42 CG PHE A 4 6.705 -4.178 -5.364 1.00 0.00 C ATOM 43 CD1 PHE A 4 5.677 -3.260 -5.219 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.568 -5.187 -6.303 1.00 0.00 C ATOM 45 CE1 PHE A 4 4.538 -3.348 -5.993 1.00 0.00 C ATOM 46 CE2 PHE A 4 5.430 -5.279 -7.080 1.00 0.00 C ATOM 47 CZ PHE A 4 4.414 -4.360 -6.924 1.00 0.00 C ATOM 0 H PHE A 4 9.771 -4.028 -2.897 1.00 0.00 H new ATOM 0 HA PHE A 4 7.187 -3.011 -2.803 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.529 -3.222 -4.852 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.559 -4.968 -4.702 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.768 -2.467 -4.492 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.360 -5.910 -6.429 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.744 -2.626 -5.871 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.336 -6.070 -7.809 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.522 -4.432 -7.529 1.00 0.00 H new ATOM 57 N GLN A 5 7.205 -6.307 -2.616 1.00 0.00 N ATOM 58 CA GLN A 5 6.392 -7.455 -2.221 1.00 0.00 C ATOM 59 C GLN A 5 5.989 -7.373 -0.753 1.00 0.00 C ATOM 60 O GLN A 5 4.832 -7.616 -0.402 1.00 0.00 O ATOM 61 CB GLN A 5 7.138 -8.760 -2.495 1.00 0.00 C ATOM 62 CG GLN A 5 7.373 -9.025 -3.974 1.00 0.00 C ATOM 63 CD GLN A 5 6.082 -9.219 -4.749 1.00 0.00 C ATOM 64 OE1 GLN A 5 5.257 -8.311 -4.850 1.00 0.00 O ATOM 65 NE2 GLN A 5 5.896 -10.409 -5.299 1.00 0.00 N ATOM 0 H GLN A 5 8.146 -6.545 -2.928 1.00 0.00 H new ATOM 0 HA GLN A 5 5.481 -7.438 -2.820 1.00 0.00 H new ATOM 0 HB2 GLN A 5 8.099 -8.735 -1.981 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.572 -9.589 -2.071 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.928 -8.191 -4.404 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.995 -9.913 -4.085 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.603 -11.136 -5.193 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.045 -10.599 -5.829 1.00 0.00 H new ATOM 74 N SER A 6 6.948 -7.022 0.096 1.00 0.00 N ATOM 75 CA SER A 6 6.706 -6.897 1.527 1.00 0.00 C ATOM 76 C SER A 6 5.685 -5.792 1.798 1.00 0.00 C ATOM 77 O SER A 6 4.764 -5.957 2.604 1.00 0.00 O ATOM 78 CB SER A 6 8.023 -6.601 2.254 1.00 0.00 C ATOM 79 OG SER A 6 7.867 -6.636 3.663 1.00 0.00 O ATOM 0 H SER A 6 7.907 -6.818 -0.186 1.00 0.00 H new ATOM 0 HA SER A 6 6.301 -7.837 1.902 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.776 -7.330 1.954 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.391 -5.620 1.953 1.00 0.00 H new ATOM 0 HG SER A 6 8.727 -6.444 4.092 1.00 0.00 H new ATOM 85 N CYS A 7 5.850 -4.670 1.112 1.00 0.00 N ATOM 86 CA CYS A 7 4.954 -3.534 1.260 1.00 0.00 C ATOM 87 C CYS A 7 3.546 -3.899 0.799 1.00 0.00 C ATOM 88 O CYS A 7 2.565 -3.600 1.481 1.00 0.00 O ATOM 89 CB CYS A 7 5.480 -2.337 0.465 1.00 0.00 C ATOM 90 SG CYS A 7 4.565 -0.789 0.748 1.00 0.00 S ATOM 0 H CYS A 7 6.604 -4.523 0.441 1.00 0.00 H new ATOM 0 HA CYS A 7 4.912 -3.262 2.315 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.528 -2.178 0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.444 -2.577 -0.598 1.00 0.00 H new ATOM 95 N TRP A 8 3.456 -4.565 -0.352 1.00 0.00 N ATOM 96 CA TRP A 8 2.176 -4.985 -0.901 1.00 0.00 C ATOM 97 C TRP A 8 1.431 -5.858 0.102 1.00 0.00 C ATOM 98 O TRP A 8 0.245 -5.655 0.354 1.00 0.00 O ATOM 99 CB TRP A 8 2.398 -5.754 -2.206 1.00 0.00 C ATOM 100 CG TRP A 8 1.129 -6.094 -2.932 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.366 -7.216 -2.777 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.488 -5.314 -3.949 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.717 -7.171 -3.616 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.664 -6.016 -4.349 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.774 -4.088 -4.553 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.529 -5.531 -5.327 1.00 0.00 C ATOM 107 CZ3 TRP A 8 -0.084 -3.609 -5.525 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.224 -4.327 -5.902 1.00 0.00 C ATOM 0 H TRP A 8 4.261 -4.824 -0.922 1.00 0.00 H new ATOM 0 HA TRP A 8 1.573 -4.101 -1.107 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.034 -5.160 -2.863 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.938 -6.675 -1.987 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.584 -8.022 -2.092 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.445 -7.883 -3.683 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.649 -3.524 -4.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.408 -6.085 -5.621 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.129 -2.664 -6.002 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.876 -3.923 -6.662 1.00 0.00 H new ATOM 119 N ALA A 9 2.146 -6.817 0.680 1.00 0.00 N ATOM 120 CA ALA A 9 1.569 -7.720 1.664 1.00 0.00 C ATOM 121 C ALA A 9 1.083 -6.952 2.887 1.00 0.00 C ATOM 122 O ALA A 9 -0.019 -7.184 3.380 1.00 0.00 O ATOM 123 CB ALA A 9 2.589 -8.772 2.074 1.00 0.00 C ATOM 0 H ALA A 9 3.132 -6.988 0.481 1.00 0.00 H new ATOM 0 HA ALA A 9 0.711 -8.217 1.210 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.145 -9.442 2.811 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.892 -9.346 1.198 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.462 -8.283 2.507 1.00 0.00 H new ATOM 129 N THR A 10 1.915 -6.037 3.362 1.00 0.00 N ATOM 130 CA THR A 10 1.591 -5.224 4.525 1.00 0.00 C ATOM 131 C THR A 10 0.348 -4.364 4.281 1.00 0.00 C ATOM 132 O THR A 10 -0.600 -4.377 5.073 1.00 0.00 O ATOM 133 CB THR A 10 2.781 -4.314 4.886 1.00 0.00 C ATOM 134 OG1 THR A 10 3.955 -5.113 5.101 1.00 0.00 O ATOM 135 CG2 THR A 10 2.490 -3.488 6.132 1.00 0.00 C ATOM 0 H THR A 10 2.829 -5.838 2.955 1.00 0.00 H new ATOM 0 HA THR A 10 1.382 -5.902 5.352 1.00 0.00 H new ATOM 0 HB THR A 10 2.946 -3.629 4.055 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.260 -5.483 4.246 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.349 -2.857 6.359 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.616 -2.861 5.957 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.296 -4.154 6.973 1.00 0.00 H new ATOM 143 N CYS A 11 0.359 -3.617 3.188 1.00 0.00 N ATOM 144 CA CYS A 11 -0.753 -2.744 2.841 1.00 0.00 C ATOM 145 C CYS A 11 -2.036 -3.533 2.585 1.00 0.00 C ATOM 146 O CYS A 11 -3.117 -3.115 3.001 1.00 0.00 O ATOM 147 CB CYS A 11 -0.395 -1.907 1.615 1.00 0.00 C ATOM 148 SG CYS A 11 1.074 -0.854 1.836 1.00 0.00 S ATOM 0 H CYS A 11 1.131 -3.598 2.522 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.937 -2.085 3.690 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.227 -2.574 0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.246 -1.276 1.358 1.00 0.00 H new ATOM 153 N GLN A 12 -1.914 -4.661 1.895 1.00 0.00 N ATOM 154 CA GLN A 12 -3.064 -5.498 1.571 1.00 0.00 C ATOM 155 C GLN A 12 -3.667 -6.131 2.820 1.00 0.00 C ATOM 156 O GLN A 12 -4.886 -6.188 2.971 1.00 0.00 O ATOM 157 CB GLN A 12 -2.654 -6.586 0.581 1.00 0.00 C ATOM 158 CG GLN A 12 -3.804 -7.459 0.113 1.00 0.00 C ATOM 159 CD GLN A 12 -3.364 -8.476 -0.916 1.00 0.00 C ATOM 160 OE1 GLN A 12 -2.514 -9.324 -0.644 1.00 0.00 O ATOM 161 NE2 GLN A 12 -3.939 -8.401 -2.102 1.00 0.00 N ATOM 0 H GLN A 12 -1.025 -5.019 1.547 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.824 -4.861 1.119 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.190 -6.117 -0.287 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.897 -7.218 1.044 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.239 -7.975 0.969 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.587 -6.830 -0.311 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.639 -7.682 -2.285 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.683 -9.062 -2.836 1.00 0.00 H new ATOM 170 N ALA A 13 -2.808 -6.615 3.703 1.00 0.00 N ATOM 171 CA ALA A 13 -3.259 -7.256 4.931 1.00 0.00 C ATOM 172 C ALA A 13 -3.871 -6.246 5.895 1.00 0.00 C ATOM 173 O ALA A 13 -4.829 -6.554 6.606 1.00 0.00 O ATOM 174 CB ALA A 13 -2.111 -7.992 5.601 1.00 0.00 C ATOM 0 H ALA A 13 -1.795 -6.577 3.594 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.032 -7.976 4.663 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.467 -8.464 6.517 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.724 -8.755 4.925 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.317 -7.285 5.842 1.00 0.00 H new ATOM 180 N GLN A 14 -3.307 -5.047 5.929 1.00 0.00 N ATOM 181 CA GLN A 14 -3.790 -4.002 6.824 1.00 0.00 C ATOM 182 C GLN A 14 -5.062 -3.330 6.299 1.00 0.00 C ATOM 183 O GLN A 14 -6.051 -3.208 7.024 1.00 0.00 O ATOM 184 CB GLN A 14 -2.697 -2.960 7.060 1.00 0.00 C ATOM 185 CG GLN A 14 -2.153 -2.969 8.481 1.00 0.00 C ATOM 186 CD GLN A 14 -1.355 -4.218 8.827 1.00 0.00 C ATOM 187 OE1 GLN A 14 -1.143 -4.520 10.004 1.00 0.00 O ATOM 188 NE2 GLN A 14 -0.872 -4.928 7.821 1.00 0.00 N ATOM 0 H GLN A 14 -2.515 -4.773 5.348 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.045 -4.479 7.771 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.878 -3.139 6.364 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.094 -1.970 6.837 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.519 -2.094 8.623 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.985 -2.876 9.179 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.067 -4.649 6.860 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.304 -5.755 8.007 1.00 0.00 H new ATOM 197 N HIS A 15 -5.039 -2.893 5.044 1.00 0.00 N ATOM 198 CA HIS A 15 -6.196 -2.237 4.443 1.00 0.00 C ATOM 199 C HIS A 15 -7.193 -3.274 3.942 1.00 0.00 C ATOM 200 O HIS A 15 -6.800 -4.301 3.396 1.00 0.00 O ATOM 201 CB HIS A 15 -5.759 -1.300 3.308 1.00 0.00 C ATOM 202 CG HIS A 15 -4.896 -0.170 3.786 1.00 0.00 C ATOM 203 ND1 HIS A 15 -5.323 0.756 4.707 1.00 0.00 N ATOM 204 CD2 HIS A 15 -3.607 0.145 3.512 1.00 0.00 C ATOM 205 CE1 HIS A 15 -4.341 1.583 4.988 1.00 0.00 C ATOM 206 NE2 HIS A 15 -3.280 1.237 4.281 1.00 0.00 N ATOM 0 H HIS A 15 -4.234 -2.981 4.424 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.687 -1.633 5.206 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.215 -1.874 2.558 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.644 -0.893 2.818 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -6.259 0.795 5.111 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.957 -0.367 2.818 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.393 2.409 5.682 1.00 0.00 H new ATOM 215 N SER A 16 -8.476 -3.020 4.158 1.00 0.00 N ATOM 216 CA SER A 16 -9.524 -3.952 3.753 1.00 0.00 C ATOM 217 C SER A 16 -9.785 -3.906 2.244 1.00 0.00 C ATOM 218 O SER A 16 -8.855 -3.892 1.437 1.00 0.00 O ATOM 219 CB SER A 16 -10.808 -3.645 4.522 1.00 0.00 C ATOM 220 OG SER A 16 -11.210 -2.302 4.320 1.00 0.00 O ATOM 0 H SER A 16 -8.819 -2.174 4.613 1.00 0.00 H new ATOM 0 HA SER A 16 -9.184 -4.960 3.990 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.601 -4.319 4.197 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.652 -3.826 5.585 1.00 0.00 H new ATOM 0 HG SER A 16 -12.035 -2.129 4.820 1.00 0.00 H new ATOM 226 N ILE A 17 -11.064 -3.883 1.875 1.00 0.00 N ATOM 227 CA ILE A 17 -11.479 -3.845 0.474 1.00 0.00 C ATOM 228 C ILE A 17 -11.244 -2.474 -0.147 1.00 0.00 C ATOM 229 O ILE A 17 -11.567 -2.240 -1.312 1.00 0.00 O ATOM 230 CB ILE A 17 -12.967 -4.212 0.323 1.00 0.00 C ATOM 231 CG1 ILE A 17 -13.846 -3.190 1.046 1.00 0.00 C ATOM 232 CG2 ILE A 17 -13.216 -5.606 0.870 1.00 0.00 C ATOM 233 CD1 ILE A 17 -15.330 -3.442 0.894 1.00 0.00 C ATOM 0 H ILE A 17 -11.840 -3.890 2.537 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.868 -4.580 -0.050 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.226 -4.199 -0.736 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.593 -3.194 2.106 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.616 -2.194 0.667 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.271 -5.857 0.759 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.611 -6.326 0.319 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.945 -5.637 1.925 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.886 -2.676 1.434 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -15.598 -3.409 -0.162 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.576 -4.423 1.300 1.00 0.00 H new ATOM 245 N TYR A 18 -10.677 -1.573 0.636 1.00 0.00 N ATOM 246 CA TYR A 18 -10.396 -0.227 0.169 1.00 0.00 C ATOM 247 C TYR A 18 -8.948 -0.129 -0.290 1.00 0.00 C ATOM 248 O TYR A 18 -8.506 0.915 -0.768 1.00 0.00 O ATOM 249 CB TYR A 18 -10.667 0.796 1.276 1.00 0.00 C ATOM 250 CG TYR A 18 -12.135 0.993 1.603 1.00 0.00 C ATOM 251 CD1 TYR A 18 -12.945 -0.074 1.982 1.00 0.00 C ATOM 252 CD2 TYR A 18 -12.707 2.258 1.544 1.00 0.00 C ATOM 253 CE1 TYR A 18 -14.279 0.119 2.286 1.00 0.00 C ATOM 254 CE2 TYR A 18 -14.039 2.456 1.850 1.00 0.00 C ATOM 255 CZ TYR A 18 -14.821 1.383 2.220 1.00 0.00 C ATOM 256 OH TYR A 18 -16.152 1.575 2.527 1.00 0.00 O ATOM 0 H TYR A 18 -10.401 -1.750 1.602 1.00 0.00 H new ATOM 0 HA TYR A 18 -11.054 -0.007 -0.672 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -10.145 0.482 2.180 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.242 1.755 0.980 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -12.525 -1.067 2.039 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -12.099 3.102 1.254 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -14.895 -0.720 2.575 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -14.466 3.447 1.800 1.00 0.00 H new ATOM 0 HH TYR A 18 -16.376 2.524 2.432 1.00 0.00 H new ATOM 266 N PHE A 19 -8.225 -1.235 -0.156 1.00 0.00 N ATOM 267 CA PHE A 19 -6.833 -1.304 -0.570 1.00 0.00 C ATOM 268 C PHE A 19 -6.724 -1.169 -2.084 1.00 0.00 C ATOM 269 O PHE A 19 -7.379 -1.900 -2.829 1.00 0.00 O ATOM 270 CB PHE A 19 -6.223 -2.637 -0.117 1.00 0.00 C ATOM 271 CG PHE A 19 -4.870 -2.931 -0.699 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.764 -2.181 -0.341 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.711 -3.963 -1.606 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.520 -2.457 -0.882 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.472 -4.244 -2.151 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.375 -3.490 -1.788 1.00 0.00 C ATOM 0 H PHE A 19 -8.586 -2.103 0.240 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.286 -0.483 -0.107 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.145 -2.636 0.970 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.904 -3.444 -0.387 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.872 -1.373 0.367 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.566 -4.557 -1.892 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.663 -1.865 -0.596 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.363 -5.052 -2.859 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.405 -3.707 -2.211 1.00 0.00 H new ATOM 286 N ARG A 20 -5.892 -0.247 -2.538 1.00 0.00 N ATOM 287 CA ARG A 20 -5.702 -0.044 -3.961 1.00 0.00 C ATOM 288 C ARG A 20 -4.432 -0.752 -4.414 1.00 0.00 C ATOM 289 O ARG A 20 -4.487 -1.845 -4.979 1.00 0.00 O ATOM 290 CB ARG A 20 -5.629 1.451 -4.288 1.00 0.00 C ATOM 291 CG ARG A 20 -5.447 1.743 -5.771 1.00 0.00 C ATOM 292 CD ARG A 20 -6.628 1.246 -6.589 1.00 0.00 C ATOM 293 NE ARG A 20 -7.790 2.126 -6.477 1.00 0.00 N ATOM 294 CZ ARG A 20 -8.990 1.834 -6.980 1.00 0.00 C ATOM 295 NH1 ARG A 20 -9.195 0.668 -7.583 1.00 0.00 N ATOM 296 NH2 ARG A 20 -9.985 2.711 -6.888 1.00 0.00 N ATOM 0 H ARG A 20 -5.340 0.370 -1.943 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.554 -0.465 -4.495 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.542 1.935 -3.940 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.802 1.895 -3.735 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.327 2.816 -5.919 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.532 1.268 -6.126 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.334 1.167 -7.636 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.901 0.244 -6.258 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.677 3.013 -5.987 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.434 -0.006 -7.662 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.114 0.447 -7.967 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.832 3.610 -6.432 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.902 2.485 -7.274 1.00 0.00 H new ATOM 310 N ARG A 21 -3.292 -0.134 -4.144 1.00 0.00 N ATOM 311 CA ARG A 21 -2.007 -0.707 -4.500 1.00 0.00 C ATOM 312 C ARG A 21 -0.979 -0.403 -3.418 1.00 0.00 C ATOM 313 O ARG A 21 -1.255 0.344 -2.480 1.00 0.00 O ATOM 314 CB ARG A 21 -1.518 -0.174 -5.853 1.00 0.00 C ATOM 315 CG ARG A 21 -1.281 1.329 -5.876 1.00 0.00 C ATOM 316 CD ARG A 21 -0.516 1.751 -7.118 1.00 0.00 C ATOM 317 NE ARG A 21 -0.211 3.181 -7.121 1.00 0.00 N ATOM 318 CZ ARG A 21 0.557 3.780 -8.032 1.00 0.00 C ATOM 319 NH1 ARG A 21 1.147 3.070 -8.987 1.00 0.00 N ATOM 320 NH2 ARG A 21 0.749 5.089 -7.971 1.00 0.00 N ATOM 0 H ARG A 21 -3.233 0.770 -3.676 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.131 -1.787 -4.585 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.591 -0.682 -6.119 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.251 -0.428 -6.619 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.238 1.850 -5.842 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.725 1.625 -4.986 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.412 1.183 -7.181 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.101 1.504 -8.004 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.611 3.757 -6.380 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.014 2.059 -9.027 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.733 3.535 -9.680 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.310 5.635 -7.229 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.336 5.551 -8.666 1.00 0.00 H new ATOM 334 N ALA A 22 0.199 -0.974 -3.565 1.00 0.00 N ATOM 335 CA ALA A 22 1.287 -0.761 -2.628 1.00 0.00 C ATOM 336 C ALA A 22 2.596 -0.699 -3.390 1.00 0.00 C ATOM 337 O ALA A 22 2.732 -1.329 -4.440 1.00 0.00 O ATOM 338 CB ALA A 22 1.323 -1.860 -1.583 1.00 0.00 C ATOM 0 H ALA A 22 0.431 -1.599 -4.337 1.00 0.00 H new ATOM 0 HA ALA A 22 1.130 0.183 -2.106 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.147 -1.679 -0.892 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.383 -1.869 -1.032 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.466 -2.823 -2.073 1.00 0.00 H new ATOM 344 N PHE A 23 3.545 0.061 -2.876 1.00 0.00 N ATOM 345 CA PHE A 23 4.839 0.200 -3.528 1.00 0.00 C ATOM 346 C PHE A 23 5.863 0.794 -2.573 1.00 0.00 C ATOM 347 O PHE A 23 5.513 1.295 -1.502 1.00 0.00 O ATOM 348 CB PHE A 23 4.724 1.060 -4.798 1.00 0.00 C ATOM 349 CG PHE A 23 4.178 2.449 -4.575 1.00 0.00 C ATOM 350 CD1 PHE A 23 4.953 3.431 -3.980 1.00 0.00 C ATOM 351 CD2 PHE A 23 2.893 2.771 -4.981 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.457 4.705 -3.787 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.391 4.044 -4.793 1.00 0.00 C ATOM 354 CZ PHE A 23 3.174 5.013 -4.195 1.00 0.00 C ATOM 0 H PHE A 23 3.447 0.592 -2.011 1.00 0.00 H new ATOM 0 HA PHE A 23 5.177 -0.794 -3.819 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.710 1.142 -5.255 1.00 0.00 H new ATOM 0 HB3 PHE A 23 4.083 0.543 -5.513 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.959 3.197 -3.663 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.277 2.018 -5.450 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.071 5.459 -3.318 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.387 4.282 -5.113 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.783 6.009 -4.047 1.00 0.00 H new ATOM 364 N CYS A 24 7.124 0.740 -2.963 1.00 0.00 N ATOM 365 CA CYS A 24 8.188 1.275 -2.143 1.00 0.00 C ATOM 366 C CYS A 24 8.557 2.674 -2.607 1.00 0.00 C ATOM 367 O CYS A 24 9.112 2.860 -3.693 1.00 0.00 O ATOM 368 CB CYS A 24 9.416 0.368 -2.206 1.00 0.00 C ATOM 369 SG CYS A 24 10.860 1.022 -1.312 1.00 0.00 S ATOM 0 H CYS A 24 7.433 0.330 -3.844 1.00 0.00 H new ATOM 0 HA CYS A 24 7.837 1.323 -1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.157 -0.607 -1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.687 0.212 -3.250 1.00 0.00 H new ATOM 374 N ASP A 25 8.256 3.650 -1.773 1.00 0.00 N ATOM 375 CA ASP A 25 8.560 5.039 -2.069 1.00 0.00 C ATOM 376 C ASP A 25 9.821 5.438 -1.322 1.00 0.00 C ATOM 377 O ASP A 25 9.811 5.536 -0.094 1.00 0.00 O ATOM 378 CB ASP A 25 7.378 5.933 -1.671 1.00 0.00 C ATOM 379 CG ASP A 25 7.609 7.411 -1.945 1.00 0.00 C ATOM 380 OD1 ASP A 25 8.634 7.767 -2.564 1.00 0.00 O ATOM 381 OD2 ASP A 25 6.752 8.229 -1.543 1.00 0.00 O ATOM 0 H ASP A 25 7.796 3.505 -0.874 1.00 0.00 H new ATOM 0 HA ASP A 25 8.727 5.163 -3.139 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.489 5.607 -2.212 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.173 5.797 -0.609 1.00 0.00 H new ATOM 386 N ARG A 26 10.902 5.645 -2.073 1.00 0.00 N ATOM 387 CA ARG A 26 12.197 6.014 -1.511 1.00 0.00 C ATOM 388 C ARG A 26 12.741 4.894 -0.624 1.00 0.00 C ATOM 389 O ARG A 26 13.477 4.026 -1.089 1.00 0.00 O ATOM 390 CB ARG A 26 12.091 7.322 -0.727 1.00 0.00 C ATOM 391 CG ARG A 26 11.846 8.538 -1.604 1.00 0.00 C ATOM 392 CD ARG A 26 11.181 9.649 -0.815 1.00 0.00 C ATOM 393 NE ARG A 26 9.777 9.349 -0.548 1.00 0.00 N ATOM 394 CZ ARG A 26 9.078 9.868 0.457 1.00 0.00 C ATOM 395 NH1 ARG A 26 9.669 10.661 1.344 1.00 0.00 N ATOM 396 NH2 ARG A 26 7.790 9.583 0.576 1.00 0.00 N ATOM 0 H ARG A 26 10.903 5.561 -3.090 1.00 0.00 H new ATOM 0 HA ARG A 26 12.896 6.165 -2.334 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.281 7.237 -0.003 1.00 0.00 H new ATOM 0 HB3 ARG A 26 13.010 7.472 -0.161 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.792 8.893 -2.013 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.217 8.261 -2.450 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.709 9.794 0.128 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.255 10.585 -1.369 1.00 0.00 H new ATOM 0 HE ARG A 26 9.301 8.699 -1.173 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.663 10.874 1.256 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.129 11.057 2.113 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.339 8.968 -0.101 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.249 9.978 1.345 1.00 0.00 H new ATOM 410 N SER A 27 12.352 4.906 0.639 1.00 0.00 N ATOM 411 CA SER A 27 12.771 3.891 1.589 1.00 0.00 C ATOM 412 C SER A 27 11.672 3.710 2.628 1.00 0.00 C ATOM 413 O SER A 27 11.930 3.444 3.804 1.00 0.00 O ATOM 414 CB SER A 27 14.092 4.298 2.256 1.00 0.00 C ATOM 415 OG SER A 27 14.585 3.269 3.101 1.00 0.00 O ATOM 0 H SER A 27 11.738 5.618 1.034 1.00 0.00 H new ATOM 0 HA SER A 27 12.938 2.946 1.072 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.832 4.527 1.490 1.00 0.00 H new ATOM 0 HB3 SER A 27 13.942 5.208 2.837 1.00 0.00 H new ATOM 0 HG SER A 27 13.876 2.980 3.712 1.00 0.00 H new ATOM 421 N GLN A 28 10.439 3.864 2.167 1.00 0.00 N ATOM 422 CA GLN A 28 9.264 3.736 3.016 1.00 0.00 C ATOM 423 C GLN A 28 8.150 3.017 2.270 1.00 0.00 C ATOM 424 O GLN A 28 7.913 3.278 1.087 1.00 0.00 O ATOM 425 CB GLN A 28 8.755 5.116 3.437 1.00 0.00 C ATOM 426 CG GLN A 28 9.784 5.984 4.138 1.00 0.00 C ATOM 427 CD GLN A 28 9.301 7.407 4.313 1.00 0.00 C ATOM 428 OE1 GLN A 28 8.310 7.659 5.000 1.00 0.00 O ATOM 429 NE2 GLN A 28 9.988 8.348 3.688 1.00 0.00 N ATOM 0 H GLN A 28 10.225 4.081 1.194 1.00 0.00 H new ATOM 0 HA GLN A 28 9.549 3.164 3.899 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.398 5.642 2.552 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.898 4.986 4.098 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.014 5.557 5.114 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.710 5.984 3.563 1.00 0.00 H new ATOM 0 HE21 GLN A 28 10.803 8.098 3.129 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.703 9.324 3.765 1.00 0.00 H new ATOM 438 N CYS A 29 7.456 2.135 2.965 1.00 0.00 N ATOM 439 CA CYS A 29 6.347 1.404 2.374 1.00 0.00 C ATOM 440 C CYS A 29 5.154 2.340 2.221 1.00 0.00 C ATOM 441 O CYS A 29 4.645 2.871 3.209 1.00 0.00 O ATOM 442 CB CYS A 29 5.980 0.207 3.257 1.00 0.00 C ATOM 443 SG CYS A 29 4.450 -0.660 2.771 1.00 0.00 S ATOM 0 H CYS A 29 7.640 1.906 3.942 1.00 0.00 H new ATOM 0 HA CYS A 29 6.636 1.030 1.392 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.805 -0.505 3.241 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.875 0.551 4.286 1.00 0.00 H new ATOM 448 N LYS A 30 4.710 2.552 0.993 1.00 0.00 N ATOM 449 CA LYS A 30 3.580 3.431 0.749 1.00 0.00 C ATOM 450 C LYS A 30 2.329 2.613 0.468 1.00 0.00 C ATOM 451 O LYS A 30 2.294 1.811 -0.468 1.00 0.00 O ATOM 452 CB LYS A 30 3.870 4.372 -0.423 1.00 0.00 C ATOM 453 CG LYS A 30 2.802 5.438 -0.630 1.00 0.00 C ATOM 454 CD LYS A 30 2.860 6.514 0.444 1.00 0.00 C ATOM 455 CE LYS A 30 4.137 7.337 0.343 1.00 0.00 C ATOM 456 NZ LYS A 30 4.206 8.391 1.389 1.00 0.00 N ATOM 0 H LYS A 30 5.112 2.131 0.156 1.00 0.00 H new ATOM 0 HA LYS A 30 3.415 4.034 1.642 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.830 4.860 -0.257 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.965 3.783 -1.335 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.931 5.896 -1.611 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.817 4.971 -0.624 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.995 7.170 0.350 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.802 6.050 1.429 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.001 6.678 0.435 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.193 7.800 -0.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.091 8.927 1.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.396 9.035 1.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.179 7.949 2.330 1.00 0.00 H new ATOM 470 N CYS A 31 1.305 2.829 1.273 1.00 0.00 N ATOM 471 CA CYS A 31 0.053 2.123 1.108 1.00 0.00 C ATOM 472 C CYS A 31 -0.969 3.009 0.425 1.00 0.00 C ATOM 473 O CYS A 31 -1.193 4.148 0.832 1.00 0.00 O ATOM 474 CB CYS A 31 -0.495 1.662 2.451 1.00 0.00 C ATOM 475 SG CYS A 31 0.540 0.433 3.309 1.00 0.00 S ATOM 0 H CYS A 31 1.319 3.490 2.049 1.00 0.00 H new ATOM 0 HA CYS A 31 0.245 1.248 0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.615 2.531 3.097 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.488 1.239 2.298 1.00 0.00 H new ATOM 480 N VAL A 32 -1.593 2.480 -0.607 1.00 0.00 N ATOM 481 CA VAL A 32 -2.600 3.210 -1.347 1.00 0.00 C ATOM 482 C VAL A 32 -3.966 2.610 -1.066 1.00 0.00 C ATOM 483 O VAL A 32 -4.133 1.387 -1.090 1.00 0.00 O ATOM 484 CB VAL A 32 -2.307 3.184 -2.854 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.224 4.135 -3.603 1.00 0.00 C ATOM 486 CG2 VAL A 32 -0.847 3.523 -3.097 1.00 0.00 C ATOM 0 H VAL A 32 -1.418 1.537 -0.955 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.585 4.251 -1.023 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.500 2.181 -3.234 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.996 4.097 -4.668 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.261 3.841 -3.444 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.074 5.150 -3.235 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.642 3.504 -4.167 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.634 4.517 -2.705 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.215 2.792 -2.593 1.00 0.00 H new ATOM 496 N PHE A 33 -4.926 3.462 -0.767 1.00 0.00 N ATOM 497 CA PHE A 33 -6.265 3.014 -0.441 1.00 0.00 C ATOM 498 C PHE A 33 -7.268 4.135 -0.629 1.00 0.00 C ATOM 499 O PHE A 33 -6.920 5.315 -0.577 1.00 0.00 O ATOM 500 CB PHE A 33 -6.301 2.501 1.006 1.00 0.00 C ATOM 501 CG PHE A 33 -5.822 3.504 2.020 1.00 0.00 C ATOM 502 CD1 PHE A 33 -4.467 3.657 2.277 1.00 0.00 C ATOM 503 CD2 PHE A 33 -6.722 4.301 2.710 1.00 0.00 C ATOM 504 CE1 PHE A 33 -4.023 4.580 3.201 1.00 0.00 C ATOM 505 CE2 PHE A 33 -6.281 5.227 3.635 1.00 0.00 C ATOM 506 CZ PHE A 33 -4.930 5.366 3.881 1.00 0.00 C ATOM 0 H PHE A 33 -4.802 4.474 -0.743 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.537 2.202 -1.115 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.322 2.209 1.252 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.686 1.604 1.079 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.751 3.046 1.747 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.780 4.197 2.522 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.965 4.687 3.392 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -6.993 5.842 4.166 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.584 6.089 4.605 1.00 0.00 H new ATOM 516 N VAL A 34 -8.510 3.754 -0.842 1.00 0.00 N ATOM 517 CA VAL A 34 -9.580 4.714 -1.032 1.00 0.00 C ATOM 518 C VAL A 34 -10.339 4.932 0.262 1.00 0.00 C ATOM 519 O VAL A 34 -10.264 4.120 1.184 1.00 0.00 O ATOM 520 CB VAL A 34 -10.571 4.275 -2.125 1.00 0.00 C ATOM 521 CG1 VAL A 34 -9.951 4.440 -3.498 1.00 0.00 C ATOM 522 CG2 VAL A 34 -11.020 2.843 -1.905 1.00 0.00 C ATOM 0 H VAL A 34 -8.806 2.779 -0.888 1.00 0.00 H new ATOM 0 HA VAL A 34 -9.109 5.644 -1.350 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.451 4.915 -2.066 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.664 4.125 -4.260 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.690 5.486 -3.656 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.052 3.827 -3.567 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.720 2.556 -2.690 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.154 2.182 -1.932 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.510 2.760 -0.935 1.00 0.00 H new ATOM 532 N ARG A 35 -11.064 6.031 0.327 1.00 0.00 N ATOM 533 CA ARG A 35 -11.843 6.358 1.514 1.00 0.00 C ATOM 534 C ARG A 35 -13.317 6.454 1.148 1.00 0.00 C ATOM 535 O ARG A 35 -14.063 7.272 1.692 1.00 0.00 O ATOM 536 CB ARG A 35 -11.355 7.669 2.145 1.00 0.00 C ATOM 537 CG ARG A 35 -9.870 7.675 2.481 1.00 0.00 C ATOM 538 CD ARG A 35 -9.488 6.506 3.379 1.00 0.00 C ATOM 539 NE ARG A 35 -9.965 6.665 4.753 1.00 0.00 N ATOM 540 CZ ARG A 35 -9.352 7.404 5.684 1.00 0.00 C ATOM 541 NH1 ARG A 35 -8.210 8.027 5.406 1.00 0.00 N ATOM 542 NH2 ARG A 35 -9.874 7.508 6.897 1.00 0.00 N ATOM 0 H ARG A 35 -11.133 6.715 -0.426 1.00 0.00 H new ATOM 0 HA ARG A 35 -11.710 5.566 2.251 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.566 8.491 1.461 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -11.924 7.857 3.055 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.289 7.631 1.560 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.613 8.612 2.975 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -9.896 5.585 2.962 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.403 6.399 3.386 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.822 6.180 5.019 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.796 7.943 4.478 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.748 8.589 6.121 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.744 7.024 7.121 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.406 8.072 7.607 1.00 0.00 H new ATOM 556 N GLY A 36 -13.726 5.605 0.218 1.00 0.00 N ATOM 557 CA GLY A 36 -15.099 5.582 -0.228 1.00 0.00 C ATOM 558 C GLY A 36 -15.299 4.556 -1.319 1.00 0.00 C ATOM 559 O GLY A 36 -16.456 4.198 -1.606 1.00 0.00 O ATOM 560 OXT GLY A 36 -14.288 4.102 -1.896 1.00 0.00 O ATOM 0 H GLY A 36 -13.121 4.924 -0.240 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -15.754 5.355 0.613 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -15.382 6.568 -0.596 1.00 0.00 H new TER 564 GLY A 36