USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 289 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 21:sc= 0.00132 USER MOD Single : A 3 SER OG : rot -51:sc= 0.473 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl -157:sc=-0.000305 (180deg=-0.501) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.273 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0476 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 31:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.701 -5.363 -0.268 1.00 0.00 N ATOM 2 CA GLY A 1 -9.617 -6.107 -0.877 1.00 0.00 C ATOM 3 C GLY A 1 -9.227 -7.329 -0.071 1.00 0.00 C ATOM 4 O GLY A 1 -9.096 -7.260 1.151 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.930 -4.537 -0.858 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.539 -5.974 -0.187 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.413 -5.043 0.679 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.911 -6.416 -1.880 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.750 -5.456 -0.986 1.00 0.00 H new ATOM 8 N SER A 2 -9.042 -8.454 -0.755 1.00 0.00 N ATOM 9 CA SER A 2 -8.671 -9.699 -0.093 1.00 0.00 C ATOM 10 C SER A 2 -7.656 -10.477 -0.926 1.00 0.00 C ATOM 11 O SER A 2 -7.942 -10.880 -2.054 1.00 0.00 O ATOM 12 CB SER A 2 -9.911 -10.560 0.154 1.00 0.00 C ATOM 13 OG SER A 2 -10.561 -10.186 1.356 1.00 0.00 O ATOM 0 H SER A 2 -9.143 -8.529 -1.767 1.00 0.00 H new ATOM 0 HA SER A 2 -8.214 -9.449 0.865 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.601 -10.457 -0.683 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.624 -11.610 0.204 1.00 0.00 H new ATOM 0 HG SER A 2 -10.294 -9.276 1.603 1.00 0.00 H new ATOM 19 N SER A 3 -6.471 -10.683 -0.362 1.00 0.00 N ATOM 20 CA SER A 3 -5.411 -11.407 -1.054 1.00 0.00 C ATOM 21 C SER A 3 -5.054 -10.723 -2.370 1.00 0.00 C ATOM 22 O SER A 3 -4.835 -11.381 -3.386 1.00 0.00 O ATOM 23 CB SER A 3 -5.840 -12.852 -1.318 1.00 0.00 C ATOM 24 OG SER A 3 -4.760 -13.622 -1.816 1.00 0.00 O ATOM 0 H SER A 3 -6.220 -10.359 0.572 1.00 0.00 H new ATOM 0 HA SER A 3 -4.529 -11.408 -0.414 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.214 -13.298 -0.396 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.661 -12.866 -2.035 1.00 0.00 H new ATOM 0 HG SER A 3 -4.345 -13.154 -2.570 1.00 0.00 H new ATOM 30 N GLY A 4 -4.996 -9.395 -2.343 1.00 0.00 N ATOM 31 CA GLY A 4 -4.666 -8.641 -3.538 1.00 0.00 C ATOM 32 C GLY A 4 -3.713 -7.496 -3.257 1.00 0.00 C ATOM 33 O GLY A 4 -4.141 -6.381 -2.958 1.00 0.00 O ATOM 0 H GLY A 4 -5.172 -8.828 -1.514 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.219 -9.310 -4.274 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.581 -8.247 -3.980 1.00 0.00 H new ATOM 37 N SER A 5 -2.416 -7.772 -3.352 1.00 0.00 N ATOM 38 CA SER A 5 -1.399 -6.757 -3.100 1.00 0.00 C ATOM 39 C SER A 5 -0.876 -6.175 -4.409 1.00 0.00 C ATOM 40 O SER A 5 -0.317 -6.891 -5.240 1.00 0.00 O ATOM 41 CB SER A 5 -0.242 -7.353 -2.295 1.00 0.00 C ATOM 42 OG SER A 5 0.590 -6.335 -1.766 1.00 0.00 O ATOM 0 H SER A 5 -2.045 -8.689 -3.601 1.00 0.00 H new ATOM 0 HA SER A 5 -1.858 -5.954 -2.523 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.637 -7.963 -1.482 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.346 -8.013 -2.932 1.00 0.00 H new ATOM 0 HG SER A 5 1.320 -6.742 -1.255 1.00 0.00 H new ATOM 48 N SER A 6 -1.063 -4.871 -4.586 1.00 0.00 N ATOM 49 CA SER A 6 -0.614 -4.192 -5.795 1.00 0.00 C ATOM 50 C SER A 6 0.864 -4.469 -6.059 1.00 0.00 C ATOM 51 O SER A 6 1.245 -4.878 -7.154 1.00 0.00 O ATOM 52 CB SER A 6 -0.849 -2.685 -5.677 1.00 0.00 C ATOM 53 OG SER A 6 -2.232 -2.380 -5.716 1.00 0.00 O ATOM 0 H SER A 6 -1.522 -4.264 -3.907 1.00 0.00 H new ATOM 0 HA SER A 6 -1.193 -4.578 -6.634 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.419 -2.319 -4.745 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.337 -2.169 -6.489 1.00 0.00 H new ATOM 0 HG SER A 6 -2.356 -1.411 -5.637 1.00 0.00 H new ATOM 59 N GLY A 7 1.691 -4.243 -5.042 1.00 0.00 N ATOM 60 CA GLY A 7 3.118 -4.472 -5.182 1.00 0.00 C ATOM 61 C GLY A 7 3.923 -3.193 -5.081 1.00 0.00 C ATOM 62 O GLY A 7 4.616 -2.810 -6.026 1.00 0.00 O ATOM 0 H GLY A 7 1.399 -3.906 -4.125 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.449 -5.167 -4.411 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.314 -4.946 -6.144 1.00 0.00 H new ATOM 66 N LEU A 8 3.833 -2.527 -3.935 1.00 0.00 N ATOM 67 CA LEU A 8 4.559 -1.281 -3.715 1.00 0.00 C ATOM 68 C LEU A 8 6.006 -1.557 -3.316 1.00 0.00 C ATOM 69 O LEU A 8 6.340 -2.622 -2.797 1.00 0.00 O ATOM 70 CB LEU A 8 3.869 -0.451 -2.631 1.00 0.00 C ATOM 71 CG LEU A 8 2.581 0.259 -3.048 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.697 0.516 -1.838 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.900 1.564 -3.764 1.00 0.00 C ATOM 0 H LEU A 8 3.264 -2.829 -3.144 1.00 0.00 H new ATOM 0 HA LEU A 8 4.560 -0.719 -4.649 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.643 -1.105 -1.789 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.574 0.299 -2.272 1.00 0.00 H new ATOM 0 HG LEU A 8 2.039 -0.388 -3.737 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.785 1.022 -2.155 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.441 -0.433 -1.367 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.231 1.143 -1.124 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.972 2.056 -4.054 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.464 2.216 -3.097 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.493 1.355 -4.654 1.00 0.00 H new ATOM 85 N PRO A 9 6.884 -0.574 -3.563 1.00 0.00 N ATOM 86 CA PRO A 9 8.309 -0.686 -3.235 1.00 0.00 C ATOM 87 C PRO A 9 8.561 -0.668 -1.731 1.00 0.00 C ATOM 88 O PRO A 9 7.653 -0.403 -0.945 1.00 0.00 O ATOM 89 CB PRO A 9 8.922 0.552 -3.895 1.00 0.00 C ATOM 90 CG PRO A 9 7.805 1.533 -3.973 1.00 0.00 C ATOM 91 CD PRO A 9 6.555 0.722 -4.179 1.00 0.00 C ATOM 0 HA PRO A 9 8.735 -1.627 -3.583 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.752 0.944 -3.307 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.314 0.319 -4.885 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.740 2.124 -3.060 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.956 2.232 -4.795 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.692 1.186 -3.702 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.315 0.615 -5.237 1.00 0.00 H new ATOM 99 N GLU A 10 9.800 -0.951 -1.340 1.00 0.00 N ATOM 100 CA GLU A 10 10.170 -0.966 0.070 1.00 0.00 C ATOM 101 C GLU A 10 10.159 0.444 0.652 1.00 0.00 C ATOM 102 O GLU A 10 10.815 1.346 0.134 1.00 0.00 O ATOM 103 CB GLU A 10 11.553 -1.593 0.251 1.00 0.00 C ATOM 104 CG GLU A 10 11.922 -1.848 1.702 1.00 0.00 C ATOM 105 CD GLU A 10 13.117 -2.772 1.847 1.00 0.00 C ATOM 106 OE1 GLU A 10 12.949 -3.993 1.651 1.00 0.00 O ATOM 107 OE2 GLU A 10 14.218 -2.272 2.158 1.00 0.00 O ATOM 0 H GLU A 10 10.563 -1.173 -1.979 1.00 0.00 H new ATOM 0 HA GLU A 10 9.434 -1.566 0.605 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.589 -2.536 -0.295 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.301 -0.937 -0.195 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.141 -0.898 2.190 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.067 -2.282 2.220 1.00 0.00 H new ATOM 114 N GLY A 11 9.406 0.626 1.733 1.00 0.00 N ATOM 115 CA GLY A 11 9.322 1.929 2.368 1.00 0.00 C ATOM 116 C GLY A 11 8.001 2.621 2.097 1.00 0.00 C ATOM 117 O GLY A 11 7.424 3.241 2.990 1.00 0.00 O ATOM 0 H GLY A 11 8.853 -0.105 2.180 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.455 1.815 3.444 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.138 2.557 2.011 1.00 0.00 H new ATOM 121 N TRP A 12 7.523 2.518 0.862 1.00 0.00 N ATOM 122 CA TRP A 12 6.262 3.142 0.476 1.00 0.00 C ATOM 123 C TRP A 12 5.085 2.463 1.168 1.00 0.00 C ATOM 124 O TRP A 12 4.941 1.243 1.112 1.00 0.00 O ATOM 125 CB TRP A 12 6.083 3.079 -1.041 1.00 0.00 C ATOM 126 CG TRP A 12 6.841 4.145 -1.773 1.00 0.00 C ATOM 127 CD1 TRP A 12 8.181 4.164 -2.036 1.00 0.00 C ATOM 128 CD2 TRP A 12 6.304 5.348 -2.335 1.00 0.00 C ATOM 129 NE1 TRP A 12 8.509 5.305 -2.726 1.00 0.00 N ATOM 130 CE2 TRP A 12 7.375 6.048 -2.923 1.00 0.00 C ATOM 131 CE3 TRP A 12 5.022 5.900 -2.399 1.00 0.00 C ATOM 132 CZ2 TRP A 12 7.201 7.271 -3.565 1.00 0.00 C ATOM 133 CZ3 TRP A 12 4.851 7.114 -3.037 1.00 0.00 C ATOM 134 CH2 TRP A 12 5.936 7.789 -3.614 1.00 0.00 C ATOM 0 H TRP A 12 7.989 2.009 0.111 1.00 0.00 H new ATOM 0 HA TRP A 12 6.290 4.186 0.789 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.408 2.102 -1.398 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.023 3.169 -1.279 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.880 3.394 -1.744 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.445 5.558 -3.041 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.180 5.387 -1.958 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.036 7.793 -4.009 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.865 7.550 -3.092 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.770 8.736 -4.106 1.00 0.00 H new ATOM 145 N GLU A 13 4.246 3.262 1.820 1.00 0.00 N ATOM 146 CA GLU A 13 3.082 2.736 2.523 1.00 0.00 C ATOM 147 C GLU A 13 1.791 3.152 1.823 1.00 0.00 C ATOM 148 O GLU A 13 1.811 3.937 0.876 1.00 0.00 O ATOM 149 CB GLU A 13 3.070 3.225 3.973 1.00 0.00 C ATOM 150 CG GLU A 13 2.399 2.260 4.935 1.00 0.00 C ATOM 151 CD GLU A 13 2.789 0.817 4.681 1.00 0.00 C ATOM 152 OE1 GLU A 13 3.842 0.387 5.200 1.00 0.00 O ATOM 153 OE2 GLU A 13 2.045 0.117 3.963 1.00 0.00 O ATOM 0 H GLU A 13 4.351 4.275 1.876 1.00 0.00 H new ATOM 0 HA GLU A 13 3.145 1.648 2.515 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.096 3.395 4.299 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.558 4.186 4.019 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.664 2.529 5.957 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.317 2.361 4.849 1.00 0.00 H new ATOM 160 N MET A 14 0.670 2.617 2.297 1.00 0.00 N ATOM 161 CA MET A 14 -0.630 2.932 1.718 1.00 0.00 C ATOM 162 C MET A 14 -1.659 3.207 2.809 1.00 0.00 C ATOM 163 O MET A 14 -1.942 2.343 3.641 1.00 0.00 O ATOM 164 CB MET A 14 -1.109 1.784 0.827 1.00 0.00 C ATOM 165 CG MET A 14 -2.554 1.924 0.378 1.00 0.00 C ATOM 166 SD MET A 14 -3.017 0.700 -0.862 1.00 0.00 S ATOM 167 CE MET A 14 -3.797 1.743 -2.092 1.00 0.00 C ATOM 0 H MET A 14 0.636 1.964 3.080 1.00 0.00 H new ATOM 0 HA MET A 14 -0.520 3.831 1.111 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.468 1.726 -0.053 1.00 0.00 H new ATOM 0 HB3 MET A 14 -0.995 0.844 1.367 1.00 0.00 H new ATOM 0 HG2 MET A 14 -3.210 1.826 1.243 1.00 0.00 H new ATOM 0 HG3 MET A 14 -2.709 2.924 -0.028 1.00 0.00 H new ATOM 0 HE1 MET A 14 -4.478 1.145 -2.697 1.00 0.00 H new ATOM 0 HE2 MET A 14 -4.355 2.537 -1.595 1.00 0.00 H new ATOM 0 HE3 MET A 14 -3.033 2.183 -2.733 1.00 0.00 H new ATOM 177 N ARG A 15 -2.216 4.414 2.802 1.00 0.00 N ATOM 178 CA ARG A 15 -3.212 4.801 3.794 1.00 0.00 C ATOM 179 C ARG A 15 -4.273 5.704 3.172 1.00 0.00 C ATOM 180 O ARG A 15 -4.181 6.074 2.001 1.00 0.00 O ATOM 181 CB ARG A 15 -2.543 5.517 4.968 1.00 0.00 C ATOM 182 CG ARG A 15 -1.408 4.725 5.597 1.00 0.00 C ATOM 183 CD ARG A 15 -0.530 5.607 6.470 1.00 0.00 C ATOM 184 NE ARG A 15 0.068 4.862 7.575 1.00 0.00 N ATOM 185 CZ ARG A 15 1.052 5.333 8.332 1.00 0.00 C ATOM 186 NH1 ARG A 15 1.546 6.542 8.106 1.00 0.00 N ATOM 187 NH2 ARG A 15 1.543 4.595 9.320 1.00 0.00 N ATOM 0 H ARG A 15 -1.995 5.140 2.121 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.697 3.895 4.159 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.158 6.478 4.625 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.294 5.728 5.730 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.818 3.912 6.196 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.803 4.269 4.813 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.259 6.048 5.861 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.124 6.430 6.867 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.290 3.928 7.776 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.170 7.113 7.349 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.302 6.901 8.689 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.164 3.665 9.498 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.299 4.958 9.901 1.00 0.00 H new ATOM 201 N PHE A 16 -5.282 6.056 3.964 1.00 0.00 N ATOM 202 CA PHE A 16 -6.362 6.914 3.492 1.00 0.00 C ATOM 203 C PHE A 16 -6.534 8.123 4.406 1.00 0.00 C ATOM 204 O PHE A 16 -6.490 8.002 5.631 1.00 0.00 O ATOM 205 CB PHE A 16 -7.671 6.127 3.416 1.00 0.00 C ATOM 206 CG PHE A 16 -7.623 4.972 2.457 1.00 0.00 C ATOM 207 CD1 PHE A 16 -6.913 3.824 2.770 1.00 0.00 C ATOM 208 CD2 PHE A 16 -8.287 5.034 1.243 1.00 0.00 C ATOM 209 CE1 PHE A 16 -6.865 2.760 1.889 1.00 0.00 C ATOM 210 CE2 PHE A 16 -8.243 3.973 0.357 1.00 0.00 C ATOM 211 CZ PHE A 16 -7.532 2.834 0.682 1.00 0.00 C ATOM 0 H PHE A 16 -5.373 5.760 4.936 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.102 7.269 2.495 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.919 5.753 4.410 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.474 6.802 3.119 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -6.391 3.760 3.713 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.846 5.922 0.985 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -6.306 1.872 2.144 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.764 4.035 -0.587 1.00 0.00 H new ATOM 0 HZ PHE A 16 -7.498 2.003 -0.007 1.00 0.00 H new ATOM 221 N THR A 17 -6.731 9.291 3.802 1.00 0.00 N ATOM 222 CA THR A 17 -6.908 10.524 4.559 1.00 0.00 C ATOM 223 C THR A 17 -8.232 10.518 5.316 1.00 0.00 C ATOM 224 O THR A 17 -9.109 9.698 5.046 1.00 0.00 O ATOM 225 CB THR A 17 -6.860 11.759 3.641 1.00 0.00 C ATOM 226 OG1 THR A 17 -7.992 11.763 2.764 1.00 0.00 O ATOM 227 CG2 THR A 17 -5.578 11.775 2.823 1.00 0.00 C ATOM 0 H THR A 17 -6.772 9.409 2.790 1.00 0.00 H new ATOM 0 HA THR A 17 -6.085 10.579 5.271 1.00 0.00 H new ATOM 0 HB THR A 17 -6.884 12.651 4.267 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.954 12.553 2.185 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.566 12.657 2.182 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.719 11.802 3.493 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.529 10.877 2.207 1.00 0.00 H new ATOM 235 N VAL A 18 -8.371 11.440 6.263 1.00 0.00 N ATOM 236 CA VAL A 18 -9.589 11.543 7.058 1.00 0.00 C ATOM 237 C VAL A 18 -10.830 11.427 6.179 1.00 0.00 C ATOM 238 O VAL A 18 -11.763 10.693 6.499 1.00 0.00 O ATOM 239 CB VAL A 18 -9.644 12.873 7.832 1.00 0.00 C ATOM 240 CG1 VAL A 18 -9.601 14.052 6.872 1.00 0.00 C ATOM 241 CG2 VAL A 18 -10.888 12.930 8.705 1.00 0.00 C ATOM 0 H VAL A 18 -7.655 12.127 6.499 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.573 10.718 7.770 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.770 12.932 8.481 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.641 14.983 7.437 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.677 14.017 6.294 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -10.454 14.002 6.195 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.911 13.877 9.245 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -11.776 12.848 8.079 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.870 12.106 9.418 1.00 0.00 H new ATOM 251 N ASP A 19 -10.832 12.159 5.070 1.00 0.00 N ATOM 252 CA ASP A 19 -11.957 12.138 4.143 1.00 0.00 C ATOM 253 C ASP A 19 -12.111 10.762 3.505 1.00 0.00 C ATOM 254 O ASP A 19 -13.224 10.308 3.243 1.00 0.00 O ATOM 255 CB ASP A 19 -11.770 13.199 3.057 1.00 0.00 C ATOM 256 CG ASP A 19 -12.135 14.590 3.537 1.00 0.00 C ATOM 257 OD1 ASP A 19 -13.296 14.788 3.953 1.00 0.00 O ATOM 258 OD2 ASP A 19 -11.260 15.481 3.498 1.00 0.00 O ATOM 0 H ASP A 19 -10.067 12.774 4.792 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.863 12.360 4.706 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.732 13.194 2.723 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -12.384 12.943 2.194 1.00 0.00 H new ATOM 263 N GLY A 20 -10.984 10.101 3.257 1.00 0.00 N ATOM 264 CA GLY A 20 -11.015 8.783 2.651 1.00 0.00 C ATOM 265 C GLY A 20 -10.302 8.743 1.314 1.00 0.00 C ATOM 266 O GLY A 20 -10.688 7.988 0.420 1.00 0.00 O ATOM 0 H GLY A 20 -10.050 10.455 3.465 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.552 8.064 3.328 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -12.051 8.473 2.516 1.00 0.00 H new ATOM 270 N ILE A 21 -9.263 9.558 1.174 1.00 0.00 N ATOM 271 CA ILE A 21 -8.496 9.613 -0.064 1.00 0.00 C ATOM 272 C ILE A 21 -7.256 8.729 0.018 1.00 0.00 C ATOM 273 O ILE A 21 -6.468 8.808 0.960 1.00 0.00 O ATOM 274 CB ILE A 21 -8.065 11.054 -0.396 1.00 0.00 C ATOM 275 CG1 ILE A 21 -9.290 11.960 -0.521 1.00 0.00 C ATOM 276 CG2 ILE A 21 -7.248 11.080 -1.679 1.00 0.00 C ATOM 277 CD1 ILE A 21 -10.137 11.669 -1.741 1.00 0.00 C ATOM 0 H ILE A 21 -8.932 10.190 1.903 1.00 0.00 H new ATOM 0 HA ILE A 21 -9.149 9.246 -0.856 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.442 11.427 0.417 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.905 11.851 0.372 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -8.961 12.999 -0.557 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.951 12.105 -1.900 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.358 10.463 -1.556 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.849 10.691 -2.501 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -10.988 12.350 -1.764 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -9.538 11.806 -2.641 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -10.496 10.641 -1.698 1.00 0.00 H new ATOM 289 N PRO A 22 -7.077 7.867 -0.994 1.00 0.00 N ATOM 290 CA PRO A 22 -5.932 6.953 -1.062 1.00 0.00 C ATOM 291 C PRO A 22 -4.620 7.684 -1.323 1.00 0.00 C ATOM 292 O PRO A 22 -4.468 8.363 -2.339 1.00 0.00 O ATOM 293 CB PRO A 22 -6.278 6.037 -2.239 1.00 0.00 C ATOM 294 CG PRO A 22 -7.190 6.848 -3.093 1.00 0.00 C ATOM 295 CD PRO A 22 -7.976 7.718 -2.150 1.00 0.00 C ATOM 0 HA PRO A 22 -5.778 6.423 -0.122 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.383 5.740 -2.786 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.763 5.122 -1.899 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.625 7.453 -3.803 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.852 6.207 -3.676 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.217 8.682 -2.599 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.921 7.253 -1.867 1.00 0.00 H new ATOM 303 N TYR A 23 -3.675 7.542 -0.400 1.00 0.00 N ATOM 304 CA TYR A 23 -2.376 8.192 -0.530 1.00 0.00 C ATOM 305 C TYR A 23 -1.267 7.308 0.033 1.00 0.00 C ATOM 306 O TYR A 23 -1.529 6.346 0.755 1.00 0.00 O ATOM 307 CB TYR A 23 -2.383 9.542 0.189 1.00 0.00 C ATOM 308 CG TYR A 23 -2.390 9.424 1.697 1.00 0.00 C ATOM 309 CD1 TYR A 23 -3.393 8.723 2.354 1.00 0.00 C ATOM 310 CD2 TYR A 23 -1.393 10.015 2.463 1.00 0.00 C ATOM 311 CE1 TYR A 23 -3.404 8.615 3.731 1.00 0.00 C ATOM 312 CE2 TYR A 23 -1.394 9.910 3.841 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.402 9.209 4.470 1.00 0.00 C ATOM 314 OH TYR A 23 -2.408 9.103 5.842 1.00 0.00 O ATOM 0 H TYR A 23 -3.784 6.983 0.446 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.183 8.355 -1.590 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.507 10.113 -0.119 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.259 10.108 -0.127 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.178 8.254 1.778 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.604 10.566 1.973 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.193 8.068 4.226 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.611 10.374 4.422 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.633 9.576 6.210 1.00 0.00 H new ATOM 324 N PHE A 24 -0.025 7.643 -0.303 1.00 0.00 N ATOM 325 CA PHE A 24 1.126 6.882 0.168 1.00 0.00 C ATOM 326 C PHE A 24 2.055 7.760 1.001 1.00 0.00 C ATOM 327 O PHE A 24 2.268 8.931 0.686 1.00 0.00 O ATOM 328 CB PHE A 24 1.891 6.289 -1.016 1.00 0.00 C ATOM 329 CG PHE A 24 0.999 5.700 -2.071 1.00 0.00 C ATOM 330 CD1 PHE A 24 -0.161 5.029 -1.721 1.00 0.00 C ATOM 331 CD2 PHE A 24 1.322 5.817 -3.414 1.00 0.00 C ATOM 332 CE1 PHE A 24 -0.984 4.485 -2.690 1.00 0.00 C ATOM 333 CE2 PHE A 24 0.502 5.276 -4.387 1.00 0.00 C ATOM 334 CZ PHE A 24 -0.651 4.608 -4.024 1.00 0.00 C ATOM 0 H PHE A 24 0.210 8.436 -0.900 1.00 0.00 H new ATOM 0 HA PHE A 24 0.761 6.071 0.798 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.508 7.067 -1.466 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.568 5.516 -0.651 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.426 4.929 -0.679 1.00 0.00 H new ATOM 0 HD2 PHE A 24 2.224 6.336 -3.703 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.886 3.965 -2.404 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.763 5.376 -5.430 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.291 4.183 -4.783 1.00 0.00 H new ATOM 344 N VAL A 25 2.607 7.186 2.065 1.00 0.00 N ATOM 345 CA VAL A 25 3.513 7.915 2.944 1.00 0.00 C ATOM 346 C VAL A 25 4.926 7.346 2.870 1.00 0.00 C ATOM 347 O VAL A 25 5.124 6.135 2.969 1.00 0.00 O ATOM 348 CB VAL A 25 3.032 7.876 4.406 1.00 0.00 C ATOM 349 CG1 VAL A 25 3.881 8.793 5.273 1.00 0.00 C ATOM 350 CG2 VAL A 25 1.562 8.257 4.493 1.00 0.00 C ATOM 0 H VAL A 25 2.442 6.217 2.339 1.00 0.00 H new ATOM 0 HA VAL A 25 3.522 8.950 2.601 1.00 0.00 H new ATOM 0 HB VAL A 25 3.143 6.858 4.779 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.526 8.752 6.303 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.921 8.470 5.235 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.805 9.816 4.904 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.239 8.224 5.533 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.424 9.265 4.102 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.969 7.555 3.906 1.00 0.00 H new ATOM 360 N ASP A 26 5.904 8.227 2.694 1.00 0.00 N ATOM 361 CA ASP A 26 7.300 7.813 2.609 1.00 0.00 C ATOM 362 C ASP A 26 7.997 7.968 3.956 1.00 0.00 C ATOM 363 O ASP A 26 8.067 9.067 4.508 1.00 0.00 O ATOM 364 CB ASP A 26 8.033 8.630 1.544 1.00 0.00 C ATOM 365 CG ASP A 26 7.533 8.337 0.143 1.00 0.00 C ATOM 366 OD1 ASP A 26 7.168 7.173 -0.126 1.00 0.00 O ATOM 367 OD2 ASP A 26 7.506 9.272 -0.685 1.00 0.00 O ATOM 0 H ASP A 26 5.756 9.233 2.607 1.00 0.00 H new ATOM 0 HA ASP A 26 7.324 6.760 2.328 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.909 9.692 1.756 1.00 0.00 H new ATOM 0 HB3 ASP A 26 9.101 8.417 1.598 1.00 0.00 H new ATOM 372 N HIS A 27 8.512 6.861 4.483 1.00 0.00 N ATOM 373 CA HIS A 27 9.203 6.874 5.767 1.00 0.00 C ATOM 374 C HIS A 27 10.621 7.417 5.614 1.00 0.00 C ATOM 375 O HIS A 27 10.998 8.388 6.269 1.00 0.00 O ATOM 376 CB HIS A 27 9.244 5.467 6.362 1.00 0.00 C ATOM 377 CG HIS A 27 7.921 5.001 6.887 1.00 0.00 C ATOM 378 ND1 HIS A 27 7.414 5.395 8.108 1.00 0.00 N ATOM 379 CD2 HIS A 27 6.999 4.169 6.349 1.00 0.00 C ATOM 380 CE1 HIS A 27 6.239 4.824 8.299 1.00 0.00 C ATOM 381 NE2 HIS A 27 5.962 4.076 7.246 1.00 0.00 N ATOM 0 H HIS A 27 8.463 5.944 4.040 1.00 0.00 H new ATOM 0 HA HIS A 27 8.653 7.529 6.442 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.590 4.769 5.600 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.975 5.444 7.170 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.066 3.671 5.393 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.611 4.948 9.169 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.116 3.520 7.119 1.00 0.00 H new ATOM 389 N ASN A 28 11.403 6.781 4.747 1.00 0.00 N ATOM 390 CA ASN A 28 12.779 7.199 4.511 1.00 0.00 C ATOM 391 C ASN A 28 12.847 8.686 4.176 1.00 0.00 C ATOM 392 O ASN A 28 13.656 9.423 4.740 1.00 0.00 O ATOM 393 CB ASN A 28 13.394 6.380 3.373 1.00 0.00 C ATOM 394 CG ASN A 28 13.526 4.912 3.725 1.00 0.00 C ATOM 395 OD1 ASN A 28 14.439 4.514 4.449 1.00 0.00 O ATOM 396 ND2 ASN A 28 12.612 4.096 3.211 1.00 0.00 N ATOM 0 H ASN A 28 11.107 5.975 4.197 1.00 0.00 H new ATOM 0 HA ASN A 28 13.347 7.025 5.425 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.777 6.483 2.480 1.00 0.00 H new ATOM 0 HB3 ASN A 28 14.377 6.782 3.129 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.650 3.097 3.412 1.00 0.00 H new ATOM 0 HD22 ASN A 28 11.872 4.469 2.616 1.00 0.00 H new ATOM 403 N ARG A 29 11.992 9.119 3.256 1.00 0.00 N ATOM 404 CA ARG A 29 11.954 10.517 2.846 1.00 0.00 C ATOM 405 C ARG A 29 11.115 11.346 3.815 1.00 0.00 C ATOM 406 O ARG A 29 11.263 12.566 3.892 1.00 0.00 O ATOM 407 CB ARG A 29 11.387 10.641 1.430 1.00 0.00 C ATOM 408 CG ARG A 29 12.447 10.576 0.342 1.00 0.00 C ATOM 409 CD ARG A 29 13.326 11.817 0.346 1.00 0.00 C ATOM 410 NE ARG A 29 14.633 11.564 -0.254 1.00 0.00 N ATOM 411 CZ ARG A 29 15.713 12.296 -0.001 1.00 0.00 C ATOM 412 NH1 ARG A 29 15.641 13.322 0.835 1.00 0.00 N ATOM 413 NH2 ARG A 29 16.867 12.003 -0.587 1.00 0.00 N ATOM 0 H ARG A 29 11.316 8.521 2.780 1.00 0.00 H new ATOM 0 HA ARG A 29 12.975 10.900 2.856 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.662 9.844 1.267 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.848 11.585 1.345 1.00 0.00 H new ATOM 0 HG2 ARG A 29 13.065 9.690 0.487 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.966 10.473 -0.631 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.826 12.617 -0.199 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.459 12.164 1.371 1.00 0.00 H new ATOM 0 HE ARG A 29 14.722 10.782 -0.903 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.755 13.551 1.286 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.471 13.882 1.028 1.00 0.00 H new ATOM 0 HH21 ARG A 29 16.926 11.215 -1.232 1.00 0.00 H new ATOM 0 HH22 ARG A 29 17.695 12.566 -0.392 1.00 0.00 H new ATOM 427 N ARG A 30 10.236 10.675 4.551 1.00 0.00 N ATOM 428 CA ARG A 30 9.372 11.349 5.513 1.00 0.00 C ATOM 429 C ARG A 30 8.458 12.352 4.814 1.00 0.00 C ATOM 430 O ARG A 30 8.127 13.399 5.370 1.00 0.00 O ATOM 431 CB ARG A 30 10.214 12.062 6.573 1.00 0.00 C ATOM 432 CG ARG A 30 10.872 11.117 7.565 1.00 0.00 C ATOM 433 CD ARG A 30 11.715 11.875 8.579 1.00 0.00 C ATOM 434 NE ARG A 30 12.866 12.526 7.958 1.00 0.00 N ATOM 435 CZ ARG A 30 12.812 13.727 7.392 1.00 0.00 C ATOM 436 NH1 ARG A 30 11.673 14.404 7.370 1.00 0.00 N ATOM 437 NH2 ARG A 30 13.902 14.254 6.847 1.00 0.00 N ATOM 0 H ARG A 30 10.103 9.665 4.500 1.00 0.00 H new ATOM 0 HA ARG A 30 8.751 10.595 5.998 1.00 0.00 H new ATOM 0 HB2 ARG A 30 10.986 12.649 6.077 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.581 12.763 7.117 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.106 10.541 8.084 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.498 10.404 7.030 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.098 12.625 9.075 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.061 11.186 9.350 1.00 0.00 H new ATOM 0 HE ARG A 30 13.759 12.032 7.959 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.833 14.003 7.789 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.636 15.326 6.935 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.781 13.737 6.863 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.860 15.176 6.413 1.00 0.00 H new ATOM 451 N THR A 31 8.054 12.024 3.591 1.00 0.00 N ATOM 452 CA THR A 31 7.180 12.895 2.815 1.00 0.00 C ATOM 453 C THR A 31 6.047 12.105 2.170 1.00 0.00 C ATOM 454 O THR A 31 6.075 10.873 2.137 1.00 0.00 O ATOM 455 CB THR A 31 7.961 13.640 1.717 1.00 0.00 C ATOM 456 OG1 THR A 31 7.164 14.704 1.185 1.00 0.00 O ATOM 457 CG2 THR A 31 8.361 12.691 0.597 1.00 0.00 C ATOM 0 H THR A 31 8.318 11.161 3.116 1.00 0.00 H new ATOM 0 HA THR A 31 6.761 13.623 3.510 1.00 0.00 H new ATOM 0 HB THR A 31 8.866 14.052 2.163 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.669 15.174 0.489 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.911 13.241 -0.167 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.992 11.899 0.999 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.466 12.253 0.155 1.00 0.00 H new ATOM 465 N THR A 32 5.052 12.818 1.656 1.00 0.00 N ATOM 466 CA THR A 32 3.909 12.184 1.011 1.00 0.00 C ATOM 467 C THR A 32 3.608 12.830 -0.336 1.00 0.00 C ATOM 468 O THR A 32 3.780 14.038 -0.510 1.00 0.00 O ATOM 469 CB THR A 32 2.650 12.260 1.896 1.00 0.00 C ATOM 470 OG1 THR A 32 2.963 11.837 3.228 1.00 0.00 O ATOM 471 CG2 THR A 32 1.537 11.390 1.331 1.00 0.00 C ATOM 0 H THR A 32 5.014 13.837 1.673 1.00 0.00 H new ATOM 0 HA THR A 32 4.174 11.138 0.858 1.00 0.00 H new ATOM 0 HB THR A 32 2.307 13.294 1.914 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.159 11.889 3.785 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.659 11.460 1.973 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.282 11.732 0.328 1.00 0.00 H new ATOM 0 HG23 THR A 32 1.872 10.354 1.287 1.00 0.00 H new ATOM 479 N THR A 33 3.158 12.021 -1.289 1.00 0.00 N ATOM 480 CA THR A 33 2.833 12.515 -2.621 1.00 0.00 C ATOM 481 C THR A 33 1.576 11.845 -3.165 1.00 0.00 C ATOM 482 O THR A 33 1.288 10.691 -2.845 1.00 0.00 O ATOM 483 CB THR A 33 3.994 12.279 -3.607 1.00 0.00 C ATOM 484 OG1 THR A 33 3.659 12.811 -4.893 1.00 0.00 O ATOM 485 CG2 THR A 33 4.305 10.795 -3.730 1.00 0.00 C ATOM 0 H THR A 33 3.010 11.020 -1.163 1.00 0.00 H new ATOM 0 HA THR A 33 2.658 13.587 -2.526 1.00 0.00 H new ATOM 0 HB THR A 33 4.878 12.788 -3.223 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.402 12.659 -5.514 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.127 10.652 -4.431 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.588 10.400 -2.754 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.423 10.267 -4.093 1.00 0.00 H new ATOM 493 N TYR A 34 0.831 12.574 -3.989 1.00 0.00 N ATOM 494 CA TYR A 34 -0.396 12.050 -4.575 1.00 0.00 C ATOM 495 C TYR A 34 -0.087 11.096 -5.724 1.00 0.00 C ATOM 496 O TYR A 34 -0.761 10.081 -5.902 1.00 0.00 O ATOM 497 CB TYR A 34 -1.278 13.197 -5.073 1.00 0.00 C ATOM 498 CG TYR A 34 -2.091 13.853 -3.981 1.00 0.00 C ATOM 499 CD1 TYR A 34 -2.924 13.103 -3.160 1.00 0.00 C ATOM 500 CD2 TYR A 34 -2.026 15.225 -3.769 1.00 0.00 C ATOM 501 CE1 TYR A 34 -3.669 13.699 -2.161 1.00 0.00 C ATOM 502 CE2 TYR A 34 -2.766 15.830 -2.772 1.00 0.00 C ATOM 503 CZ TYR A 34 -3.586 15.063 -1.971 1.00 0.00 C ATOM 504 OH TYR A 34 -4.327 15.661 -0.977 1.00 0.00 O ATOM 0 H TYR A 34 1.056 13.530 -4.266 1.00 0.00 H new ATOM 0 HA TYR A 34 -0.931 11.498 -3.802 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -0.648 13.949 -5.547 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.954 12.818 -5.840 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.990 12.035 -3.305 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.386 15.829 -4.395 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.312 13.101 -1.533 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.703 16.897 -2.620 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.154 16.626 -0.975 1.00 0.00 H new ATOM 514 N ILE A 35 0.939 11.429 -6.501 1.00 0.00 N ATOM 515 CA ILE A 35 1.340 10.601 -7.632 1.00 0.00 C ATOM 516 C ILE A 35 1.717 9.194 -7.178 1.00 0.00 C ATOM 517 O ILE A 35 2.197 8.999 -6.062 1.00 0.00 O ATOM 518 CB ILE A 35 2.530 11.220 -8.389 1.00 0.00 C ATOM 519 CG1 ILE A 35 2.194 12.645 -8.834 1.00 0.00 C ATOM 520 CG2 ILE A 35 2.903 10.359 -9.586 1.00 0.00 C ATOM 521 CD1 ILE A 35 1.004 12.722 -9.766 1.00 0.00 C ATOM 0 H ILE A 35 1.507 12.266 -6.368 1.00 0.00 H new ATOM 0 HA ILE A 35 0.482 10.546 -8.302 1.00 0.00 H new ATOM 0 HB ILE A 35 3.387 11.262 -7.716 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.995 13.255 -7.953 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.063 13.076 -9.331 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.745 10.810 -10.110 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.180 9.362 -9.245 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.051 10.287 -10.262 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.823 13.761 -10.041 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.207 12.139 -10.665 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.123 12.321 -9.265 1.00 0.00 H new ATOM 533 N ASP A 36 1.496 8.219 -8.051 1.00 0.00 N ATOM 534 CA ASP A 36 1.816 6.829 -7.742 1.00 0.00 C ATOM 535 C ASP A 36 3.235 6.487 -8.184 1.00 0.00 C ATOM 536 O ASP A 36 3.688 6.879 -9.260 1.00 0.00 O ATOM 537 CB ASP A 36 0.816 5.892 -8.420 1.00 0.00 C ATOM 538 CG ASP A 36 0.903 4.473 -7.891 1.00 0.00 C ATOM 539 OD1 ASP A 36 1.827 3.741 -8.303 1.00 0.00 O ATOM 540 OD2 ASP A 36 0.045 4.097 -7.065 1.00 0.00 O ATOM 0 H ASP A 36 1.097 8.364 -8.978 1.00 0.00 H new ATOM 0 HA ASP A 36 1.751 6.697 -6.662 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.194 6.272 -8.268 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.997 5.888 -9.495 1.00 0.00 H new ATOM 545 N PRO A 37 3.955 5.738 -7.336 1.00 0.00 N ATOM 546 CA PRO A 37 5.333 5.326 -7.617 1.00 0.00 C ATOM 547 C PRO A 37 5.413 4.302 -8.744 1.00 0.00 C ATOM 548 O PRO A 37 6.401 4.248 -9.477 1.00 0.00 O ATOM 549 CB PRO A 37 5.795 4.706 -6.296 1.00 0.00 C ATOM 550 CG PRO A 37 4.541 4.250 -5.633 1.00 0.00 C ATOM 551 CD PRO A 37 3.478 5.235 -6.036 1.00 0.00 C ATOM 0 HA PRO A 37 5.949 6.162 -7.949 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.478 3.874 -6.467 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.326 5.433 -5.682 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.278 3.241 -5.949 1.00 0.00 H new ATOM 0 HG3 PRO A 37 4.659 4.225 -4.550 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.501 4.759 -6.123 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.377 6.039 -5.306 1.00 0.00 H new ATOM 559 N ARG A 38 4.369 3.490 -8.876 1.00 0.00 N ATOM 560 CA ARG A 38 4.322 2.468 -9.913 1.00 0.00 C ATOM 561 C ARG A 38 4.018 3.086 -11.275 1.00 0.00 C ATOM 562 O ARG A 38 4.512 2.624 -12.303 1.00 0.00 O ATOM 563 CB ARG A 38 3.267 1.414 -9.573 1.00 0.00 C ATOM 564 CG ARG A 38 3.281 0.987 -8.114 1.00 0.00 C ATOM 565 CD ARG A 38 1.969 0.328 -7.714 1.00 0.00 C ATOM 566 NE ARG A 38 0.852 1.270 -7.748 1.00 0.00 N ATOM 567 CZ ARG A 38 -0.414 0.901 -7.909 1.00 0.00 C ATOM 568 NH1 ARG A 38 -0.722 -0.381 -8.050 1.00 0.00 N ATOM 569 NH2 ARG A 38 -1.374 1.817 -7.929 1.00 0.00 N ATOM 0 H ARG A 38 3.544 3.521 -8.277 1.00 0.00 H new ATOM 0 HA ARG A 38 5.301 1.991 -9.961 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.280 1.807 -9.818 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.426 0.537 -10.201 1.00 0.00 H new ATOM 0 HG2 ARG A 38 4.104 0.293 -7.945 1.00 0.00 H new ATOM 0 HG3 ARG A 38 3.461 1.856 -7.481 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.762 -0.505 -8.386 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.063 -0.088 -6.711 1.00 0.00 H new ATOM 0 HE ARG A 38 1.055 2.264 -7.642 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.014 -1.087 -8.035 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.695 -0.661 -8.173 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -1.140 2.804 -7.821 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.346 1.534 -8.053 1.00 0.00 H new ATOM 583 N THR A 39 3.202 4.136 -11.272 1.00 0.00 N ATOM 584 CA THR A 39 2.831 4.818 -12.507 1.00 0.00 C ATOM 585 C THR A 39 2.555 6.296 -12.257 1.00 0.00 C ATOM 586 O THR A 39 1.491 6.663 -11.758 1.00 0.00 O ATOM 587 CB THR A 39 1.588 4.176 -13.150 1.00 0.00 C ATOM 588 OG1 THR A 39 0.440 4.394 -12.323 1.00 0.00 O ATOM 589 CG2 THR A 39 1.794 2.683 -13.356 1.00 0.00 C ATOM 0 H THR A 39 2.786 4.532 -10.429 1.00 0.00 H new ATOM 0 HA THR A 39 3.675 4.720 -13.189 1.00 0.00 H new ATOM 0 HB THR A 39 1.429 4.642 -14.122 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.539 5.243 -11.844 1.00 0.00 H new ATOM 0 HG21 THR A 39 0.902 2.252 -13.811 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.650 2.521 -14.011 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.977 2.205 -12.394 1.00 0.00 H new ATOM 597 N GLY A 40 3.519 7.141 -12.608 1.00 0.00 N ATOM 598 CA GLY A 40 3.360 8.570 -12.414 1.00 0.00 C ATOM 599 C GLY A 40 4.514 9.366 -12.990 1.00 0.00 C ATOM 600 O GLY A 40 4.427 9.878 -14.106 1.00 0.00 O ATOM 0 H GLY A 40 4.408 6.861 -13.023 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.430 8.895 -12.880 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.273 8.781 -11.348 1.00 0.00 H new TER 604 GLY A 40