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 Single : A 1 ALA N :NH3+ 133:sc= 0.0499 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0.794 K(o=0.79,f=-6.9!) USER MOD Single : A 5 GLN : amide:sc= -0.544 X(o=-0.54,f=-0.61) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 75:sc= 1.2 USER MOD Single : A 12 GLN :FLIP amide:sc= -0.516 F(o=-3.1!,f=-0.52) USER MOD Single : A 14 GLN : amide:sc= -0.178 K(o=-0.18,f=-0.98) USER MOD Single : A 15 HIS : no HE2:sc= -0.482 X(o=-0.48,f=-0.86) USER MOD Single : A 16 SER OG : rot 180:sc= 0.00474 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -50:sc= 0.155 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 13.688 -3.092 5.910 1.00 0.00 N ATOM 2 CA ALA A 1 14.032 -2.716 4.521 1.00 0.00 C ATOM 3 C ALA A 1 12.771 -2.466 3.707 1.00 0.00 C ATOM 4 O ALA A 1 11.726 -3.062 3.971 1.00 0.00 O ATOM 5 CB ALA A 1 14.870 -3.800 3.867 1.00 0.00 C ATOM 0 H1 ALA A 1 14.243 -3.925 6.192 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.904 -2.300 6.548 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.674 -3.316 5.968 1.00 0.00 H new ATOM 0 HA ALA A 1 14.615 -1.796 4.552 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.113 -3.506 2.846 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.791 -3.940 4.433 1.00 0.00 H new ATOM 0 HB3 ALA A 1 14.309 -4.734 3.851 1.00 0.00 H new ATOM 13 N CYS A 2 12.871 -1.588 2.721 1.00 0.00 N ATOM 14 CA CYS A 2 11.738 -1.271 1.871 1.00 0.00 C ATOM 15 C CYS A 2 11.703 -2.239 0.693 1.00 0.00 C ATOM 16 O CYS A 2 12.698 -2.409 -0.016 1.00 0.00 O ATOM 17 CB CYS A 2 11.834 0.179 1.388 1.00 0.00 C ATOM 18 SG CYS A 2 10.310 0.822 0.631 1.00 0.00 S ATOM 0 H CYS A 2 13.727 -1.083 2.491 1.00 0.00 H new ATOM 0 HA CYS A 2 10.813 -1.377 2.437 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.101 0.814 2.233 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.645 0.255 0.664 1.00 0.00 H new ATOM 23 N ASN A 3 10.566 -2.894 0.511 1.00 0.00 N ATOM 24 CA ASN A 3 10.403 -3.872 -0.556 1.00 0.00 C ATOM 25 C ASN A 3 9.017 -3.751 -1.173 1.00 0.00 C ATOM 26 O ASN A 3 8.038 -3.554 -0.461 1.00 0.00 O ATOM 27 CB ASN A 3 10.629 -5.279 0.005 1.00 0.00 C ATOM 28 CG ASN A 3 10.473 -6.376 -1.029 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.366 -6.693 -1.460 1.00 0.00 O ATOM 30 ND2 ASN A 3 11.583 -6.964 -1.429 1.00 0.00 N ATOM 0 H ASN A 3 9.738 -2.765 1.092 1.00 0.00 H new ATOM 0 HA ASN A 3 11.138 -3.683 -1.339 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.630 -5.334 0.433 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.925 -5.455 0.818 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.543 -7.712 -2.121 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.482 -6.671 -1.046 1.00 0.00 H new ATOM 37 N PHE A 4 8.944 -3.851 -2.495 1.00 0.00 N ATOM 38 CA PHE A 4 7.679 -3.735 -3.217 1.00 0.00 C ATOM 39 C PHE A 4 6.671 -4.800 -2.785 1.00 0.00 C ATOM 40 O PHE A 4 5.574 -4.473 -2.332 1.00 0.00 O ATOM 41 CB PHE A 4 7.934 -3.826 -4.726 1.00 0.00 C ATOM 42 CG PHE A 4 6.691 -3.787 -5.569 1.00 0.00 C ATOM 43 CD1 PHE A 4 5.667 -2.896 -5.290 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.549 -4.645 -6.647 1.00 0.00 C ATOM 45 CE1 PHE A 4 4.527 -2.864 -6.068 1.00 0.00 C ATOM 46 CE2 PHE A 4 5.412 -4.617 -7.429 1.00 0.00 C ATOM 47 CZ PHE A 4 4.399 -3.724 -7.139 1.00 0.00 C ATOM 0 H PHE A 4 9.753 -4.014 -3.095 1.00 0.00 H new ATOM 0 HA PHE A 4 7.246 -2.764 -2.976 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.585 -3.004 -5.022 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.472 -4.750 -4.936 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.762 -2.219 -4.454 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.338 -5.345 -6.879 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.736 -2.166 -5.838 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.315 -5.292 -8.266 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.508 -3.699 -7.750 1.00 0.00 H new ATOM 57 N GLN A 5 7.045 -6.063 -2.925 1.00 0.00 N ATOM 58 CA GLN A 5 6.169 -7.173 -2.551 1.00 0.00 C ATOM 59 C GLN A 5 5.842 -7.112 -1.062 1.00 0.00 C ATOM 60 O GLN A 5 4.687 -7.269 -0.662 1.00 0.00 O ATOM 61 CB GLN A 5 6.831 -8.508 -2.912 1.00 0.00 C ATOM 62 CG GLN A 5 5.889 -9.709 -2.895 1.00 0.00 C ATOM 63 CD GLN A 5 5.634 -10.250 -1.500 1.00 0.00 C ATOM 64 OE1 GLN A 5 6.570 -10.551 -0.758 1.00 0.00 O ATOM 65 NE2 GLN A 5 4.370 -10.387 -1.136 1.00 0.00 N ATOM 0 H GLN A 5 7.951 -6.349 -3.296 1.00 0.00 H new ATOM 0 HA GLN A 5 5.234 -7.091 -3.106 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.272 -8.423 -3.905 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.648 -8.694 -2.215 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.939 -9.423 -3.346 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.310 -10.502 -3.514 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.623 -10.126 -1.780 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.142 -10.753 -0.212 1.00 0.00 H new ATOM 74 N SER A 6 6.861 -6.865 -0.248 1.00 0.00 N ATOM 75 CA SER A 6 6.682 -6.762 1.193 1.00 0.00 C ATOM 76 C SER A 6 5.718 -5.627 1.533 1.00 0.00 C ATOM 77 O SER A 6 4.852 -5.770 2.400 1.00 0.00 O ATOM 78 CB SER A 6 8.033 -6.552 1.877 1.00 0.00 C ATOM 79 OG SER A 6 8.874 -7.683 1.703 1.00 0.00 O ATOM 0 H SER A 6 7.822 -6.732 -0.563 1.00 0.00 H new ATOM 0 HA SER A 6 6.250 -7.693 1.561 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.519 -5.667 1.466 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.881 -6.368 2.941 1.00 0.00 H new ATOM 0 HG SER A 6 9.733 -7.524 2.148 1.00 0.00 H new ATOM 85 N CYS A 7 5.856 -4.507 0.832 1.00 0.00 N ATOM 86 CA CYS A 7 4.988 -3.359 1.040 1.00 0.00 C ATOM 87 C CYS A 7 3.567 -3.711 0.619 1.00 0.00 C ATOM 88 O CYS A 7 2.608 -3.436 1.342 1.00 0.00 O ATOM 89 CB CYS A 7 5.495 -2.152 0.247 1.00 0.00 C ATOM 90 SG CYS A 7 4.583 -0.608 0.561 1.00 0.00 S ATOM 0 H CYS A 7 6.565 -4.372 0.112 1.00 0.00 H new ATOM 0 HA CYS A 7 4.993 -3.097 2.098 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.547 -1.993 0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.439 -2.382 -0.817 1.00 0.00 H new ATOM 95 N TRP A 8 3.447 -4.349 -0.546 1.00 0.00 N ATOM 96 CA TRP A 8 2.159 -4.773 -1.073 1.00 0.00 C ATOM 97 C TRP A 8 1.434 -5.639 -0.054 1.00 0.00 C ATOM 98 O TRP A 8 0.270 -5.398 0.261 1.00 0.00 O ATOM 99 CB TRP A 8 2.364 -5.555 -2.373 1.00 0.00 C ATOM 100 CG TRP A 8 1.085 -5.978 -3.028 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.429 -7.162 -2.862 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.322 -5.225 -3.971 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.706 -7.183 -3.628 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.794 -6.005 -4.323 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.473 -3.964 -4.545 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.756 -5.562 -5.227 1.00 0.00 C ATOM 107 CZ3 TRP A 8 -0.479 -3.525 -5.442 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.581 -4.320 -5.776 1.00 0.00 C ATOM 0 H TRP A 8 4.239 -4.583 -1.145 1.00 0.00 H new ATOM 0 HA TRP A 8 1.552 -3.891 -1.278 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.933 -4.941 -3.070 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.965 -6.440 -2.164 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.757 -7.966 -2.220 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.377 -7.950 -3.674 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.319 -3.342 -4.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.607 -6.174 -5.485 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.372 -2.550 -5.894 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -2.308 -3.946 -6.481 1.00 0.00 H new ATOM 119 N ALA A 9 2.139 -6.637 0.467 1.00 0.00 N ATOM 120 CA ALA A 9 1.578 -7.540 1.460 1.00 0.00 C ATOM 121 C ALA A 9 1.143 -6.776 2.706 1.00 0.00 C ATOM 122 O ALA A 9 0.047 -6.990 3.220 1.00 0.00 O ATOM 123 CB ALA A 9 2.590 -8.614 1.825 1.00 0.00 C ATOM 0 H ALA A 9 3.106 -6.840 0.215 1.00 0.00 H new ATOM 0 HA ALA A 9 0.698 -8.017 1.030 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.158 -9.283 2.569 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.853 -9.184 0.934 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.485 -8.146 2.234 1.00 0.00 H new ATOM 129 N THR A 10 2.006 -5.880 3.172 1.00 0.00 N ATOM 130 CA THR A 10 1.727 -5.073 4.351 1.00 0.00 C ATOM 131 C THR A 10 0.472 -4.214 4.155 1.00 0.00 C ATOM 132 O THR A 10 -0.444 -4.235 4.979 1.00 0.00 O ATOM 133 CB THR A 10 2.929 -4.163 4.673 1.00 0.00 C ATOM 134 OG1 THR A 10 4.111 -4.960 4.859 1.00 0.00 O ATOM 135 CG2 THR A 10 2.675 -3.332 5.918 1.00 0.00 C ATOM 0 H THR A 10 2.913 -5.694 2.745 1.00 0.00 H new ATOM 0 HA THR A 10 1.552 -5.754 5.184 1.00 0.00 H new ATOM 0 HB THR A 10 3.071 -3.484 3.832 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.435 -5.272 3.989 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.541 -2.701 6.118 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.797 -2.704 5.764 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.504 -3.993 6.768 1.00 0.00 H new ATOM 143 N CYS A 11 0.435 -3.472 3.058 1.00 0.00 N ATOM 144 CA CYS A 11 -0.700 -2.613 2.749 1.00 0.00 C ATOM 145 C CYS A 11 -1.966 -3.434 2.533 1.00 0.00 C ATOM 146 O CYS A 11 -3.044 -3.048 2.980 1.00 0.00 O ATOM 147 CB CYS A 11 -0.398 -1.767 1.515 1.00 0.00 C ATOM 148 SG CYS A 11 1.024 -0.648 1.715 1.00 0.00 S ATOM 0 H CYS A 11 1.182 -3.447 2.363 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.869 -1.952 3.599 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.210 -2.429 0.670 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.280 -1.176 1.267 1.00 0.00 H new ATOM 153 N GLN A 12 -1.827 -4.564 1.850 1.00 0.00 N ATOM 154 CA GLN A 12 -2.954 -5.443 1.573 1.00 0.00 C ATOM 155 C GLN A 12 -3.506 -6.042 2.865 1.00 0.00 C ATOM 156 O GLN A 12 -4.715 -6.196 3.019 1.00 0.00 O ATOM 157 CB GLN A 12 -2.525 -6.547 0.596 1.00 0.00 C ATOM 158 CG GLN A 12 -3.638 -7.511 0.212 1.00 0.00 C ATOM 159 CD GLN A 12 -3.680 -8.749 1.090 1.00 0.00 C ATOM 160 OE1 GLN A 12 -2.588 -9.023 1.789 1.00 0.00 O flip ATOM 161 NE2 GLN A 12 -4.680 -9.465 1.121 1.00 0.00 N flip ATOM 0 H GLN A 12 -0.937 -4.894 1.476 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.751 -4.859 1.113 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.134 -6.083 -0.309 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.708 -7.113 1.042 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.596 -6.995 0.275 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.507 -7.813 -0.827 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.501 -9.219 0.568 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.688 -10.305 1.700 1.00 0.00 H new ATOM 170 N ALA A 13 -2.612 -6.382 3.784 1.00 0.00 N ATOM 171 CA ALA A 13 -3.008 -6.964 5.060 1.00 0.00 C ATOM 172 C ALA A 13 -3.672 -5.925 5.957 1.00 0.00 C ATOM 173 O ALA A 13 -4.684 -6.205 6.603 1.00 0.00 O ATOM 174 CB ALA A 13 -1.805 -7.574 5.761 1.00 0.00 C ATOM 0 H ALA A 13 -1.605 -6.265 3.669 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.735 -7.751 4.859 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.118 -8.004 6.712 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.375 -8.355 5.133 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.058 -6.801 5.941 1.00 0.00 H new ATOM 180 N GLN A 14 -3.094 -4.733 5.999 1.00 0.00 N ATOM 181 CA GLN A 14 -3.622 -3.653 6.823 1.00 0.00 C ATOM 182 C GLN A 14 -4.927 -3.096 6.263 1.00 0.00 C ATOM 183 O GLN A 14 -5.890 -2.888 7.000 1.00 0.00 O ATOM 184 CB GLN A 14 -2.597 -2.527 6.951 1.00 0.00 C ATOM 185 CG GLN A 14 -1.774 -2.581 8.230 1.00 0.00 C ATOM 186 CD GLN A 14 -0.844 -3.776 8.302 1.00 0.00 C ATOM 187 OE1 GLN A 14 -1.284 -4.923 8.371 1.00 0.00 O ATOM 188 NE2 GLN A 14 0.453 -3.514 8.287 1.00 0.00 N ATOM 0 H GLN A 14 -2.257 -4.488 5.471 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.828 -4.072 7.808 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.923 -2.565 6.095 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.117 -1.570 6.906 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.185 -1.667 8.312 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.449 -2.604 9.086 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.778 -2.549 8.229 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.128 -4.277 8.334 1.00 0.00 H new ATOM 197 N HIS A 15 -4.951 -2.836 4.964 1.00 0.00 N ATOM 198 CA HIS A 15 -6.131 -2.280 4.322 1.00 0.00 C ATOM 199 C HIS A 15 -7.132 -3.357 3.936 1.00 0.00 C ATOM 200 O HIS A 15 -6.757 -4.453 3.520 1.00 0.00 O ATOM 201 CB HIS A 15 -5.726 -1.427 3.120 1.00 0.00 C ATOM 202 CG HIS A 15 -4.972 -0.207 3.542 1.00 0.00 C ATOM 203 ND1 HIS A 15 -5.507 0.727 4.393 1.00 0.00 N ATOM 204 CD2 HIS A 15 -3.700 0.194 3.296 1.00 0.00 C ATOM 205 CE1 HIS A 15 -4.606 1.646 4.661 1.00 0.00 C ATOM 206 NE2 HIS A 15 -3.493 1.351 4.012 1.00 0.00 N ATOM 0 H HIS A 15 -4.166 -3.002 4.334 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.635 -1.638 5.044 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.111 -2.020 2.443 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.617 -1.132 2.566 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -6.458 0.711 4.761 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.984 -0.302 2.658 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.751 2.501 5.305 1.00 0.00 H new ATOM 215 N SER A 16 -8.407 -3.041 4.112 1.00 0.00 N ATOM 216 CA SER A 16 -9.485 -3.972 3.818 1.00 0.00 C ATOM 217 C SER A 16 -9.800 -4.034 2.319 1.00 0.00 C ATOM 218 O SER A 16 -8.899 -4.122 1.485 1.00 0.00 O ATOM 219 CB SER A 16 -10.729 -3.570 4.612 1.00 0.00 C ATOM 220 OG SER A 16 -11.074 -2.216 4.366 1.00 0.00 O ATOM 0 H SER A 16 -8.722 -2.136 4.461 1.00 0.00 H new ATOM 0 HA SER A 16 -9.164 -4.970 4.115 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.563 -4.217 4.340 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.548 -3.715 5.677 1.00 0.00 H new ATOM 0 HG SER A 16 -11.873 -1.983 4.883 1.00 0.00 H new ATOM 226 N ILE A 17 -11.088 -4.001 1.992 1.00 0.00 N ATOM 227 CA ILE A 17 -11.544 -4.073 0.606 1.00 0.00 C ATOM 228 C ILE A 17 -11.312 -2.765 -0.146 1.00 0.00 C ATOM 229 O ILE A 17 -11.555 -2.681 -1.348 1.00 0.00 O ATOM 230 CB ILE A 17 -13.038 -4.451 0.525 1.00 0.00 C ATOM 231 CG1 ILE A 17 -13.916 -3.342 1.110 1.00 0.00 C ATOM 232 CG2 ILE A 17 -13.285 -5.754 1.264 1.00 0.00 C ATOM 233 CD1 ILE A 17 -15.400 -3.625 1.019 1.00 0.00 C ATOM 0 H ILE A 17 -11.842 -3.924 2.675 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.950 -4.853 0.130 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.302 -4.578 -0.525 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.648 -3.193 2.156 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.701 -2.409 0.589 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.342 -6.013 1.202 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.690 -6.547 0.812 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -13.001 -5.639 2.310 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.956 -2.794 1.454 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -15.684 -3.744 -0.027 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.630 -4.540 1.564 1.00 0.00 H new ATOM 245 N TYR A 18 -10.836 -1.746 0.556 1.00 0.00 N ATOM 246 CA TYR A 18 -10.575 -0.457 -0.074 1.00 0.00 C ATOM 247 C TYR A 18 -9.095 -0.312 -0.409 1.00 0.00 C ATOM 248 O TYR A 18 -8.614 0.786 -0.697 1.00 0.00 O ATOM 249 CB TYR A 18 -11.032 0.698 0.821 1.00 0.00 C ATOM 250 CG TYR A 18 -12.532 0.911 0.840 1.00 0.00 C ATOM 251 CD1 TYR A 18 -13.405 -0.104 1.216 1.00 0.00 C ATOM 252 CD2 TYR A 18 -13.073 2.138 0.480 1.00 0.00 C ATOM 253 CE1 TYR A 18 -14.772 0.101 1.229 1.00 0.00 C ATOM 254 CE2 TYR A 18 -14.437 2.350 0.494 1.00 0.00 C ATOM 255 CZ TYR A 18 -15.282 1.329 0.868 1.00 0.00 C ATOM 256 OH TYR A 18 -16.642 1.540 0.880 1.00 0.00 O ATOM 0 H TYR A 18 -10.624 -1.784 1.553 1.00 0.00 H new ATOM 0 HA TYR A 18 -11.148 -0.417 -1.000 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -10.690 0.512 1.839 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.550 1.616 0.485 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -13.009 -1.067 1.502 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -12.415 2.941 0.184 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -15.437 -0.698 1.521 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -14.839 3.312 0.213 1.00 0.00 H new ATOM 0 HH TYR A 18 -16.833 2.459 0.600 1.00 0.00 H new ATOM 266 N PHE A 19 -8.391 -1.435 -0.397 1.00 0.00 N ATOM 267 CA PHE A 19 -6.976 -1.457 -0.727 1.00 0.00 C ATOM 268 C PHE A 19 -6.802 -1.318 -2.230 1.00 0.00 C ATOM 269 O PHE A 19 -7.393 -2.074 -3.002 1.00 0.00 O ATOM 270 CB PHE A 19 -6.338 -2.766 -0.240 1.00 0.00 C ATOM 271 CG PHE A 19 -4.960 -3.022 -0.782 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.891 -2.221 -0.419 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.742 -4.067 -1.661 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.625 -2.462 -0.926 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.481 -4.314 -2.170 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.422 -3.509 -1.801 1.00 0.00 C ATOM 0 H PHE A 19 -8.781 -2.347 -0.161 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.480 -0.623 -0.230 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.290 -2.750 0.849 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.985 -3.598 -0.518 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.046 -1.400 0.266 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.568 -4.698 -1.954 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.798 -1.831 -0.637 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.325 -5.135 -2.855 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.435 -3.699 -2.197 1.00 0.00 H new ATOM 286 N ARG A 20 -5.993 -0.363 -2.650 1.00 0.00 N ATOM 287 CA ARG A 20 -5.760 -0.164 -4.067 1.00 0.00 C ATOM 288 C ARG A 20 -4.443 -0.811 -4.464 1.00 0.00 C ATOM 289 O ARG A 20 -4.422 -1.925 -4.981 1.00 0.00 O ATOM 290 CB ARG A 20 -5.763 1.327 -4.417 1.00 0.00 C ATOM 291 CG ARG A 20 -5.687 1.600 -5.914 1.00 0.00 C ATOM 292 CD ARG A 20 -6.743 0.814 -6.684 1.00 0.00 C ATOM 293 NE ARG A 20 -8.107 1.157 -6.276 1.00 0.00 N ATOM 294 CZ ARG A 20 -8.729 2.289 -6.608 1.00 0.00 C ATOM 295 NH1 ARG A 20 -8.138 3.171 -7.406 1.00 0.00 N ATOM 296 NH2 ARG A 20 -9.956 2.524 -6.161 1.00 0.00 N ATOM 0 H ARG A 20 -5.492 0.280 -2.037 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.568 -0.635 -4.627 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.669 1.784 -4.018 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.919 1.809 -3.924 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.821 2.666 -6.097 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.696 1.336 -6.282 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.628 1.006 -7.751 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.579 -0.253 -6.532 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.615 0.486 -5.700 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.203 2.984 -7.769 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.619 4.035 -7.656 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.421 1.840 -5.565 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.434 3.389 -6.414 1.00 0.00 H new ATOM 310 N ARG A 21 -3.345 -0.122 -4.204 1.00 0.00 N ATOM 311 CA ARG A 21 -2.032 -0.648 -4.526 1.00 0.00 C ATOM 312 C ARG A 21 -1.031 -0.285 -3.443 1.00 0.00 C ATOM 313 O ARG A 21 -1.336 0.483 -2.531 1.00 0.00 O ATOM 314 CB ARG A 21 -1.542 -0.123 -5.879 1.00 0.00 C ATOM 315 CG ARG A 21 -1.351 1.383 -5.917 1.00 0.00 C ATOM 316 CD ARG A 21 -0.494 1.804 -7.098 1.00 0.00 C ATOM 317 NE ARG A 21 -0.157 3.226 -7.048 1.00 0.00 N ATOM 318 CZ ARG A 21 0.708 3.814 -7.874 1.00 0.00 C ATOM 319 NH1 ARG A 21 1.354 3.100 -8.788 1.00 0.00 N ATOM 320 NH2 ARG A 21 0.947 5.114 -7.768 1.00 0.00 N ATOM 0 H ARG A 21 -3.338 0.802 -3.771 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.117 -1.733 -4.585 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.597 -0.606 -6.126 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.257 -0.409 -6.650 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.323 1.873 -5.978 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.884 1.715 -4.990 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.422 1.214 -7.110 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.024 1.589 -8.026 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.611 3.802 -6.339 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.189 2.096 -8.861 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.015 3.555 -9.417 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.469 5.664 -7.054 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.609 5.564 -8.400 1.00 0.00 H new ATOM 334 N ALA A 22 0.160 -0.832 -3.565 1.00 0.00 N ATOM 335 CA ALA A 22 1.236 -0.573 -2.631 1.00 0.00 C ATOM 336 C ALA A 22 2.542 -0.501 -3.392 1.00 0.00 C ATOM 337 O ALA A 22 2.694 -1.159 -4.420 1.00 0.00 O ATOM 338 CB ALA A 22 1.291 -1.651 -1.568 1.00 0.00 C ATOM 0 H ALA A 22 0.411 -1.472 -4.319 1.00 0.00 H new ATOM 0 HA ALA A 22 1.060 0.378 -2.128 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.106 -1.438 -0.876 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.348 -1.672 -1.022 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.459 -2.619 -2.040 1.00 0.00 H new ATOM 344 N PHE A 23 3.471 0.298 -2.906 1.00 0.00 N ATOM 345 CA PHE A 23 4.758 0.444 -3.567 1.00 0.00 C ATOM 346 C PHE A 23 5.802 0.974 -2.599 1.00 0.00 C ATOM 347 O PHE A 23 5.467 1.481 -1.527 1.00 0.00 O ATOM 348 CB PHE A 23 4.642 1.365 -4.794 1.00 0.00 C ATOM 349 CG PHE A 23 4.186 2.770 -4.494 1.00 0.00 C ATOM 350 CD1 PHE A 23 5.053 3.695 -3.932 1.00 0.00 C ATOM 351 CD2 PHE A 23 2.888 3.163 -4.781 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.637 4.983 -3.664 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.466 4.452 -4.513 1.00 0.00 C ATOM 354 CZ PHE A 23 3.341 5.363 -3.954 1.00 0.00 C ATOM 0 H PHE A 23 3.362 0.855 -2.059 1.00 0.00 H new ATOM 0 HA PHE A 23 5.076 -0.541 -3.909 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.613 1.412 -5.288 1.00 0.00 H new ATOM 0 HB3 PHE A 23 3.945 0.916 -5.502 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.067 3.403 -3.701 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.199 2.455 -5.218 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.324 5.693 -3.228 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.452 4.747 -4.741 1.00 0.00 H new ATOM 0 HZ PHE A 23 3.013 6.370 -3.744 1.00 0.00 H new ATOM 364 N CYS A 24 7.061 0.868 -2.978 1.00 0.00 N ATOM 365 CA CYS A 24 8.133 1.351 -2.136 1.00 0.00 C ATOM 366 C CYS A 24 8.539 2.745 -2.571 1.00 0.00 C ATOM 367 O CYS A 24 8.993 2.956 -3.697 1.00 0.00 O ATOM 368 CB CYS A 24 9.336 0.409 -2.199 1.00 0.00 C ATOM 369 SG CYS A 24 10.803 1.036 -1.322 1.00 0.00 S ATOM 0 H CYS A 24 7.364 0.453 -3.859 1.00 0.00 H new ATOM 0 HA CYS A 24 7.779 1.385 -1.106 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.054 -0.555 -1.775 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.595 0.234 -3.243 1.00 0.00 H new ATOM 374 N ASP A 25 8.368 3.694 -1.673 1.00 0.00 N ATOM 375 CA ASP A 25 8.708 5.079 -1.939 1.00 0.00 C ATOM 376 C ASP A 25 9.987 5.428 -1.199 1.00 0.00 C ATOM 377 O ASP A 25 9.997 5.492 0.032 1.00 0.00 O ATOM 378 CB ASP A 25 7.550 5.983 -1.504 1.00 0.00 C ATOM 379 CG ASP A 25 7.797 7.458 -1.753 1.00 0.00 C ATOM 380 OD1 ASP A 25 8.828 7.815 -2.361 1.00 0.00 O ATOM 381 OD2 ASP A 25 6.951 8.277 -1.341 1.00 0.00 O ATOM 0 H ASP A 25 7.990 3.529 -0.740 1.00 0.00 H new ATOM 0 HA ASP A 25 8.873 5.230 -3.006 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.647 5.681 -2.034 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.362 5.830 -0.441 1.00 0.00 H new ATOM 386 N ARG A 26 11.065 5.629 -1.959 1.00 0.00 N ATOM 387 CA ARG A 26 12.377 5.949 -1.403 1.00 0.00 C ATOM 388 C ARG A 26 12.907 4.782 -0.571 1.00 0.00 C ATOM 389 O ARG A 26 13.630 3.921 -1.074 1.00 0.00 O ATOM 390 CB ARG A 26 12.310 7.223 -0.560 1.00 0.00 C ATOM 391 CG ARG A 26 12.078 8.483 -1.374 1.00 0.00 C ATOM 392 CD ARG A 26 11.446 9.573 -0.528 1.00 0.00 C ATOM 393 NE ARG A 26 10.008 9.366 -0.366 1.00 0.00 N ATOM 394 CZ ARG A 26 9.258 9.978 0.549 1.00 0.00 C ATOM 395 NH1 ARG A 26 9.818 10.738 1.482 1.00 0.00 N ATOM 396 NH2 ARG A 26 7.944 9.802 0.544 1.00 0.00 N ATOM 0 H ARG A 26 11.051 5.574 -2.977 1.00 0.00 H new ATOM 0 HA ARG A 26 13.066 6.122 -2.230 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.509 7.122 0.172 1.00 0.00 H new ATOM 0 HB3 ARG A 26 13.240 7.328 -0.002 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.026 8.837 -1.780 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.433 8.257 -2.223 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.923 9.596 0.452 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.624 10.543 -0.992 1.00 0.00 H new ATOM 0 HE ARG A 26 9.548 8.709 -0.996 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.831 10.857 1.502 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.236 11.203 2.179 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.513 9.201 -0.158 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.364 10.268 1.242 1.00 0.00 H new ATOM 410 N SER A 27 12.516 4.750 0.691 1.00 0.00 N ATOM 411 CA SER A 27 12.911 3.691 1.602 1.00 0.00 C ATOM 412 C SER A 27 11.809 3.516 2.640 1.00 0.00 C ATOM 413 O SER A 27 12.055 3.173 3.797 1.00 0.00 O ATOM 414 CB SER A 27 14.248 4.035 2.271 1.00 0.00 C ATOM 415 OG SER A 27 14.801 2.912 2.939 1.00 0.00 O ATOM 0 H SER A 27 11.915 5.458 1.113 1.00 0.00 H new ATOM 0 HA SER A 27 13.049 2.757 1.057 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.950 4.394 1.519 1.00 0.00 H new ATOM 0 HB3 SER A 27 14.101 4.847 2.983 1.00 0.00 H new ATOM 0 HG SER A 27 14.122 2.510 3.520 1.00 0.00 H new ATOM 421 N GLN A 28 10.583 3.763 2.197 1.00 0.00 N ATOM 422 CA GLN A 28 9.409 3.657 3.049 1.00 0.00 C ATOM 423 C GLN A 28 8.248 3.044 2.277 1.00 0.00 C ATOM 424 O GLN A 28 8.014 3.384 1.116 1.00 0.00 O ATOM 425 CB GLN A 28 8.991 5.037 3.566 1.00 0.00 C ATOM 426 CG GLN A 28 10.045 5.740 4.404 1.00 0.00 C ATOM 427 CD GLN A 28 9.558 7.068 4.946 1.00 0.00 C ATOM 428 OE1 GLN A 28 8.550 7.130 5.649 1.00 0.00 O ATOM 429 NE2 GLN A 28 10.268 8.139 4.628 1.00 0.00 N ATOM 0 H GLN A 28 10.376 4.042 1.238 1.00 0.00 H new ATOM 0 HA GLN A 28 9.664 3.018 3.894 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.740 5.670 2.715 1.00 0.00 H new ATOM 0 HB3 GLN A 28 8.084 4.929 4.161 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.335 5.096 5.234 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.938 5.902 3.800 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.098 8.045 4.042 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.985 9.058 4.969 1.00 0.00 H new ATOM 438 N CYS A 29 7.518 2.154 2.925 1.00 0.00 N ATOM 439 CA CYS A 29 6.371 1.509 2.307 1.00 0.00 C ATOM 440 C CYS A 29 5.214 2.498 2.205 1.00 0.00 C ATOM 441 O CYS A 29 4.797 3.081 3.211 1.00 0.00 O ATOM 442 CB CYS A 29 5.961 0.283 3.129 1.00 0.00 C ATOM 443 SG CYS A 29 4.425 -0.535 2.582 1.00 0.00 S ATOM 0 H CYS A 29 7.700 1.859 3.884 1.00 0.00 H new ATOM 0 HA CYS A 29 6.637 1.181 1.302 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.773 -0.444 3.098 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.843 0.585 4.170 1.00 0.00 H new ATOM 448 N LYS A 30 4.700 2.689 0.999 1.00 0.00 N ATOM 449 CA LYS A 30 3.593 3.607 0.783 1.00 0.00 C ATOM 450 C LYS A 30 2.331 2.829 0.421 1.00 0.00 C ATOM 451 O LYS A 30 2.316 2.064 -0.546 1.00 0.00 O ATOM 452 CB LYS A 30 3.937 4.610 -0.321 1.00 0.00 C ATOM 453 CG LYS A 30 2.924 5.736 -0.463 1.00 0.00 C ATOM 454 CD LYS A 30 3.017 6.728 0.686 1.00 0.00 C ATOM 455 CE LYS A 30 4.332 7.496 0.658 1.00 0.00 C ATOM 456 NZ LYS A 30 4.443 8.452 1.793 1.00 0.00 N ATOM 0 H LYS A 30 5.032 2.221 0.156 1.00 0.00 H new ATOM 0 HA LYS A 30 3.412 4.160 1.705 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.918 5.039 -0.116 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.013 4.080 -1.270 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.089 6.256 -1.407 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.918 5.317 -0.501 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.184 7.429 0.631 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.925 6.198 1.634 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.164 6.792 0.694 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.415 8.039 -0.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.352 8.954 1.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.664 9.140 1.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.390 7.931 2.692 1.00 0.00 H new ATOM 470 N CYS A 31 1.284 3.022 1.208 1.00 0.00 N ATOM 471 CA CYS A 31 0.022 2.337 0.986 1.00 0.00 C ATOM 472 C CYS A 31 -0.990 3.232 0.283 1.00 0.00 C ATOM 473 O CYS A 31 -1.162 4.400 0.640 1.00 0.00 O ATOM 474 CB CYS A 31 -0.562 1.865 2.314 1.00 0.00 C ATOM 475 SG CYS A 31 0.445 0.621 3.186 1.00 0.00 S ATOM 0 H CYS A 31 1.285 3.651 2.011 1.00 0.00 H new ATOM 0 HA CYS A 31 0.226 1.480 0.344 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.693 2.729 2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.553 1.449 2.133 1.00 0.00 H new ATOM 480 N VAL A 32 -1.671 2.671 -0.705 1.00 0.00 N ATOM 481 CA VAL A 32 -2.683 3.394 -1.449 1.00 0.00 C ATOM 482 C VAL A 32 -4.043 2.775 -1.161 1.00 0.00 C ATOM 483 O VAL A 32 -4.216 1.556 -1.271 1.00 0.00 O ATOM 484 CB VAL A 32 -2.397 3.363 -2.959 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.315 4.316 -3.705 1.00 0.00 C ATOM 486 CG2 VAL A 32 -0.938 3.696 -3.210 1.00 0.00 C ATOM 0 H VAL A 32 -1.536 1.707 -1.010 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.672 4.437 -1.134 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.595 2.360 -3.336 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.093 4.275 -4.771 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.353 4.026 -3.539 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.159 5.331 -3.340 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.739 3.673 -4.281 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.720 4.691 -2.821 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.306 2.964 -2.708 1.00 0.00 H new ATOM 496 N PHE A 33 -4.988 3.599 -0.751 1.00 0.00 N ATOM 497 CA PHE A 33 -6.313 3.122 -0.398 1.00 0.00 C ATOM 498 C PHE A 33 -7.356 4.211 -0.580 1.00 0.00 C ATOM 499 O PHE A 33 -7.067 5.398 -0.429 1.00 0.00 O ATOM 500 CB PHE A 33 -6.308 2.636 1.056 1.00 0.00 C ATOM 501 CG PHE A 33 -5.860 3.684 2.042 1.00 0.00 C ATOM 502 CD1 PHE A 33 -4.510 3.910 2.267 1.00 0.00 C ATOM 503 CD2 PHE A 33 -6.786 4.434 2.749 1.00 0.00 C ATOM 504 CE1 PHE A 33 -4.095 4.865 3.176 1.00 0.00 C ATOM 505 CE2 PHE A 33 -6.376 5.389 3.659 1.00 0.00 C ATOM 506 CZ PHE A 33 -5.029 5.605 3.873 1.00 0.00 C ATOM 0 H PHE A 33 -4.863 4.607 -0.654 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.573 2.297 -1.061 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.311 2.304 1.323 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.653 1.769 1.138 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.775 3.333 1.726 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.841 4.270 2.587 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -3.041 5.032 3.341 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -7.109 5.967 4.203 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.707 6.351 4.584 1.00 0.00 H new ATOM 516 N VAL A 34 -8.566 3.795 -0.899 1.00 0.00 N ATOM 517 CA VAL A 34 -9.669 4.721 -1.092 1.00 0.00 C ATOM 518 C VAL A 34 -10.565 4.766 0.135 1.00 0.00 C ATOM 519 O VAL A 34 -10.471 3.911 1.016 1.00 0.00 O ATOM 520 CB VAL A 34 -10.518 4.366 -2.324 1.00 0.00 C ATOM 521 CG1 VAL A 34 -9.779 4.733 -3.594 1.00 0.00 C ATOM 522 CG2 VAL A 34 -10.883 2.892 -2.321 1.00 0.00 C ATOM 0 H VAL A 34 -8.813 2.814 -1.031 1.00 0.00 H new ATOM 0 HA VAL A 34 -9.222 5.702 -1.254 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.443 4.941 -2.283 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.391 4.476 -4.458 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.574 5.804 -3.599 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -8.839 4.184 -3.640 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.483 2.664 -3.202 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -9.973 2.292 -2.337 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.455 2.661 -1.422 1.00 0.00 H new ATOM 532 N ARG A 35 -11.434 5.759 0.181 1.00 0.00 N ATOM 533 CA ARG A 35 -12.361 5.920 1.292 1.00 0.00 C ATOM 534 C ARG A 35 -13.749 6.256 0.763 1.00 0.00 C ATOM 535 O ARG A 35 -14.504 7.009 1.379 1.00 0.00 O ATOM 536 CB ARG A 35 -11.875 7.009 2.254 1.00 0.00 C ATOM 537 CG ARG A 35 -10.696 6.579 3.115 1.00 0.00 C ATOM 538 CD ARG A 35 -11.068 5.405 4.009 1.00 0.00 C ATOM 539 NE ARG A 35 -9.941 4.923 4.810 1.00 0.00 N ATOM 540 CZ ARG A 35 -9.422 5.573 5.858 1.00 0.00 C ATOM 541 NH1 ARG A 35 -9.898 6.760 6.222 1.00 0.00 N ATOM 542 NH2 ARG A 35 -8.420 5.037 6.542 1.00 0.00 N ATOM 0 H ARG A 35 -11.519 6.472 -0.543 1.00 0.00 H new ATOM 0 HA ARG A 35 -12.410 4.981 1.844 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.592 7.890 1.679 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -12.700 7.303 2.903 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.857 6.302 2.476 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -10.366 7.417 3.729 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -11.879 5.703 4.673 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.445 4.589 3.392 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.522 4.030 4.551 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -10.666 7.183 5.701 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.495 7.247 7.022 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.045 4.129 6.269 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.025 5.533 7.341 1.00 0.00 H new ATOM 556 N GLY A 36 -14.070 5.680 -0.384 1.00 0.00 N ATOM 557 CA GLY A 36 -15.352 5.897 -1.009 1.00 0.00 C ATOM 558 C GLY A 36 -15.447 5.137 -2.311 1.00 0.00 C ATOM 559 O GLY A 36 -14.441 4.502 -2.694 1.00 0.00 O ATOM 560 OXT GLY A 36 -16.513 5.168 -2.961 1.00 0.00 O ATOM 0 H GLY A 36 -13.451 5.055 -0.900 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -16.148 5.578 -0.337 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -15.497 6.962 -1.192 1.00 0.00 H new TER 564 GLY A 36