USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 315 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 SER OG : rot -86:sc= -0.0261 USER MOD Set 1.2: A 12 ASN : amide:sc= 0.534 K(o=0.12,f=-2.4) USER MOD Set 1.3: A 30 THR OG1 : rot -149:sc= -0.387! USER MOD Single : A 2 THR OG1 : rot -160:sc= -2.09! USER MOD Single : A 6 SER OG : rot -93:sc= 0.346 USER MOD Single : A 14 ASN : amide:sc= -0.46 K(o=-0.46,f=-3.4!) USER MOD Single : A 21 THR OG1 : rot 124:sc= 0.825 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -2.76! C(o=-2.8!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.205 -3.023 4.785 1.00 0.00 N ATOM 2 C THR A 1 -6.300 -3.722 3.363 1.00 0.00 C ATOM 3 O THR A 1 -6.843 -3.626 2.281 1.00 0.00 O ATOM 4 CB THR A 1 -7.795 -5.370 4.533 1.00 0.00 C ATOM 5 OG1 THR A 1 -8.215 -5.779 5.827 1.00 0.00 O ATOM 6 CG2 THR A 1 -6.830 -6.410 3.953 1.00 0.00 C ATOM 16 N THR A 2 -5.010 -3.588 3.488 1.00 0.00 N ATOM 17 CA THR A 2 -4.167 -3.311 2.292 1.00 0.00 C ATOM 18 C THR A 2 -3.036 -4.339 2.206 1.00 0.00 C ATOM 19 O THR A 2 -2.781 -5.070 3.143 1.00 0.00 O ATOM 20 CB THR A 2 -3.611 -1.906 2.515 1.00 0.00 C ATOM 21 OG1 THR A 2 -3.060 -1.417 1.299 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.528 -1.958 3.586 1.00 0.00 C ATOM 0 H THR A 2 -4.501 -3.659 4.369 1.00 0.00 H new ATOM 0 HA THR A 2 -4.728 -3.376 1.359 1.00 0.00 H new ATOM 0 HB THR A 2 -4.411 -1.241 2.840 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.438 -0.685 1.493 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.128 -0.957 3.748 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.954 -2.334 4.516 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.726 -2.620 3.261 1.00 0.00 H new ATOM 30 N CYS A 3 -2.359 -4.405 1.095 1.00 0.00 N ATOM 31 CA CYS A 3 -1.251 -5.395 0.965 1.00 0.00 C ATOM 32 C CYS A 3 -0.265 -4.962 -0.125 1.00 0.00 C ATOM 33 O CYS A 3 -0.583 -4.956 -1.297 1.00 0.00 O ATOM 34 CB CYS A 3 -1.944 -6.703 0.579 1.00 0.00 C ATOM 35 SG CYS A 3 -2.030 -7.786 2.028 1.00 0.00 S ATOM 0 H CYS A 3 -2.522 -3.821 0.275 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.672 -5.491 1.884 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.947 -6.499 0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.396 -7.195 -0.225 1.00 0.00 H new ATOM 40 N CYS A 4 0.935 -4.603 0.253 1.00 0.00 N ATOM 41 CA CYS A 4 1.942 -4.179 -0.761 1.00 0.00 C ATOM 42 C CYS A 4 2.820 -5.372 -1.154 1.00 0.00 C ATOM 43 O CYS A 4 2.842 -6.377 -0.475 1.00 0.00 O ATOM 44 CB CYS A 4 2.778 -3.101 -0.068 1.00 0.00 C ATOM 45 SG CYS A 4 1.683 -1.916 0.754 1.00 0.00 S ATOM 0 H CYS A 4 1.259 -4.586 1.220 1.00 0.00 H new ATOM 0 HA CYS A 4 1.480 -3.806 -1.675 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.447 -3.558 0.660 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.404 -2.587 -0.798 1.00 0.00 H new ATOM 50 N PRO A 5 3.511 -5.216 -2.249 1.00 0.00 N ATOM 51 CA PRO A 5 4.401 -6.293 -2.752 1.00 0.00 C ATOM 52 C PRO A 5 5.632 -6.461 -1.858 1.00 0.00 C ATOM 53 O PRO A 5 6.432 -7.355 -2.056 1.00 0.00 O ATOM 54 CB PRO A 5 4.798 -5.805 -4.142 1.00 0.00 C ATOM 55 CG PRO A 5 4.646 -4.320 -4.087 1.00 0.00 C ATOM 56 CD PRO A 5 3.531 -4.034 -3.116 1.00 0.00 C ATOM 0 HA PRO A 5 3.916 -7.269 -2.764 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.823 -6.088 -4.382 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.159 -6.239 -4.911 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.573 -3.848 -3.761 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.413 -3.918 -5.073 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.720 -3.124 -2.547 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.579 -3.898 -3.629 1.00 0.00 H new ATOM 64 N SER A 6 5.796 -5.619 -0.875 1.00 0.00 N ATOM 65 CA SER A 6 6.982 -5.750 0.021 1.00 0.00 C ATOM 66 C SER A 6 6.943 -4.686 1.123 1.00 0.00 C ATOM 67 O SER A 6 6.125 -3.787 1.103 1.00 0.00 O ATOM 68 CB SER A 6 8.191 -5.530 -0.888 1.00 0.00 C ATOM 69 OG SER A 6 8.416 -4.134 -1.040 1.00 0.00 O ATOM 0 H SER A 6 5.164 -4.849 -0.653 1.00 0.00 H new ATOM 0 HA SER A 6 7.013 -6.719 0.519 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.073 -6.008 -0.462 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.018 -5.990 -1.861 1.00 0.00 H new ATOM 0 HG SER A 6 7.952 -3.813 -1.841 1.00 0.00 H new ATOM 75 N ILE A 7 7.826 -4.780 2.080 1.00 0.00 N ATOM 76 CA ILE A 7 7.844 -3.771 3.177 1.00 0.00 C ATOM 77 C ILE A 7 8.186 -2.393 2.607 1.00 0.00 C ATOM 78 O ILE A 7 7.690 -1.381 3.061 1.00 0.00 O ATOM 79 CB ILE A 7 8.935 -4.248 4.136 1.00 0.00 C ATOM 80 CG1 ILE A 7 8.624 -5.679 4.583 1.00 0.00 C ATOM 81 CG2 ILE A 7 8.977 -3.331 5.361 1.00 0.00 C ATOM 82 CD1 ILE A 7 7.210 -5.737 5.162 1.00 0.00 C ATOM 0 H ILE A 7 8.534 -5.511 2.150 1.00 0.00 H new ATOM 0 HA ILE A 7 6.880 -3.679 3.678 1.00 0.00 H new ATOM 0 HB ILE A 7 9.901 -4.222 3.631 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.711 -6.362 3.738 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.348 -6.003 5.331 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.755 -3.672 6.044 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.193 -2.311 5.044 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.012 -3.357 5.868 1.00 0.00 H new ATOM 0 HD11 ILE A 7 6.989 -6.756 5.480 1.00 0.00 H new ATOM 0 HD12 ILE A 7 7.140 -5.066 6.018 1.00 0.00 H new ATOM 0 HD13 ILE A 7 6.492 -5.431 4.401 1.00 0.00 H new ATOM 94 N VAL A 8 9.023 -2.348 1.606 1.00 0.00 N ATOM 95 CA VAL A 8 9.387 -1.035 0.998 1.00 0.00 C ATOM 96 C VAL A 8 8.169 -0.447 0.279 1.00 0.00 C ATOM 97 O VAL A 8 7.796 0.689 0.497 1.00 0.00 O ATOM 98 CB VAL A 8 10.502 -1.355 0.000 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.939 -0.072 -0.710 1.00 0.00 C ATOM 100 CG2 VAL A 8 11.696 -1.954 0.747 1.00 0.00 C ATOM 0 H VAL A 8 9.470 -3.162 1.183 1.00 0.00 H new ATOM 0 HA VAL A 8 9.709 -0.303 1.739 1.00 0.00 H new ATOM 0 HB VAL A 8 10.135 -2.070 -0.737 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.733 -0.302 -1.420 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.090 0.357 -1.242 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.306 0.644 0.025 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.491 -2.183 0.038 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.061 -1.238 1.483 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.387 -2.869 1.253 1.00 0.00 H new ATOM 110 N ALA A 9 7.537 -1.217 -0.566 1.00 0.00 N ATOM 111 CA ALA A 9 6.334 -0.705 -1.286 1.00 0.00 C ATOM 112 C ALA A 9 5.342 -0.134 -0.277 1.00 0.00 C ATOM 113 O ALA A 9 4.651 0.832 -0.539 1.00 0.00 O ATOM 114 CB ALA A 9 5.739 -1.928 -1.982 1.00 0.00 C ATOM 0 H ALA A 9 7.801 -2.177 -0.789 1.00 0.00 H new ATOM 0 HA ALA A 9 6.575 0.087 -1.995 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.847 -1.634 -2.535 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.472 -2.347 -2.671 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.473 -2.677 -1.236 1.00 0.00 H new ATOM 120 N ARG A 10 5.277 -0.725 0.882 1.00 0.00 N ATOM 121 CA ARG A 10 4.349 -0.235 1.930 1.00 0.00 C ATOM 122 C ARG A 10 4.982 0.973 2.619 1.00 0.00 C ATOM 123 O ARG A 10 4.305 1.886 3.049 1.00 0.00 O ATOM 124 CB ARG A 10 4.219 -1.437 2.869 1.00 0.00 C ATOM 125 CG ARG A 10 3.855 -1.006 4.290 1.00 0.00 C ATOM 126 CD ARG A 10 4.806 -1.703 5.260 1.00 0.00 C ATOM 127 NE ARG A 10 4.069 -2.913 5.719 1.00 0.00 N ATOM 128 CZ ARG A 10 3.395 -2.881 6.834 1.00 0.00 C ATOM 129 NH1 ARG A 10 2.992 -1.740 7.320 1.00 0.00 N ATOM 130 NH2 ARG A 10 3.125 -3.992 7.466 1.00 0.00 N ATOM 0 H ARG A 10 5.835 -1.536 1.148 1.00 0.00 H new ATOM 0 HA ARG A 10 3.376 0.096 1.566 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.456 -2.116 2.488 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.158 -1.990 2.885 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.935 0.076 4.391 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.822 -1.271 4.514 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.742 -1.973 4.770 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.061 -1.054 6.098 1.00 0.00 H new ATOM 0 HE ARG A 10 4.092 -3.766 5.161 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.204 -0.872 6.827 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.464 -1.715 8.193 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.442 -4.884 7.087 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.598 -3.967 8.339 1.00 0.00 H new ATOM 144 N SER A 11 6.281 0.985 2.711 1.00 0.00 N ATOM 145 CA SER A 11 6.974 2.136 3.354 1.00 0.00 C ATOM 146 C SER A 11 6.633 3.427 2.605 1.00 0.00 C ATOM 147 O SER A 11 6.303 4.433 3.201 1.00 0.00 O ATOM 148 CB SER A 11 8.466 1.818 3.238 1.00 0.00 C ATOM 149 OG SER A 11 9.097 2.793 2.416 1.00 0.00 O ATOM 0 H SER A 11 6.895 0.246 2.368 1.00 0.00 H new ATOM 0 HA SER A 11 6.675 2.279 4.392 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.925 1.809 4.227 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.605 0.824 2.813 1.00 0.00 H new ATOM 0 HG SER A 11 9.022 2.527 1.476 1.00 0.00 H new ATOM 155 N ASN A 12 6.697 3.401 1.300 1.00 0.00 N ATOM 156 CA ASN A 12 6.359 4.629 0.517 1.00 0.00 C ATOM 157 C ASN A 12 4.853 4.873 0.596 1.00 0.00 C ATOM 158 O ASN A 12 4.398 5.968 0.860 1.00 0.00 O ATOM 159 CB ASN A 12 6.768 4.335 -0.931 1.00 0.00 C ATOM 160 CG ASN A 12 8.062 3.519 -0.964 1.00 0.00 C ATOM 161 OD1 ASN A 12 9.022 3.847 -0.294 1.00 0.00 O ATOM 162 ND2 ASN A 12 8.128 2.461 -1.724 1.00 0.00 N ATOM 0 H ASN A 12 6.967 2.589 0.744 1.00 0.00 H new ATOM 0 HA ASN A 12 6.870 5.513 0.899 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.972 3.788 -1.436 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.906 5.270 -1.474 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.985 1.909 -1.756 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.323 2.186 -2.286 1.00 0.00 H new ATOM 169 N PHE A 13 4.079 3.847 0.377 1.00 0.00 N ATOM 170 CA PHE A 13 2.598 3.988 0.445 1.00 0.00 C ATOM 171 C PHE A 13 2.208 4.651 1.768 1.00 0.00 C ATOM 172 O PHE A 13 1.227 5.361 1.862 1.00 0.00 O ATOM 173 CB PHE A 13 2.088 2.541 0.369 1.00 0.00 C ATOM 174 CG PHE A 13 0.851 2.361 1.223 1.00 0.00 C ATOM 175 CD1 PHE A 13 -0.345 2.990 0.865 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.908 1.569 2.378 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.485 2.829 1.659 1.00 0.00 C ATOM 178 CE2 PHE A 13 -0.233 1.407 3.171 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.430 2.037 2.813 1.00 0.00 C ATOM 0 H PHE A 13 4.412 2.909 0.152 1.00 0.00 H new ATOM 0 HA PHE A 13 2.179 4.609 -0.347 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.861 2.285 -0.666 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.869 1.858 0.703 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.389 3.600 -0.025 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.832 1.084 2.656 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.408 3.316 1.382 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.190 0.795 4.060 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.311 1.913 3.426 1.00 0.00 H new ATOM 189 N ASN A 14 2.974 4.407 2.789 1.00 0.00 N ATOM 190 CA ASN A 14 2.666 5.000 4.123 1.00 0.00 C ATOM 191 C ASN A 14 3.183 6.437 4.197 1.00 0.00 C ATOM 192 O ASN A 14 2.724 7.233 4.992 1.00 0.00 O ATOM 193 CB ASN A 14 3.405 4.115 5.126 1.00 0.00 C ATOM 194 CG ASN A 14 2.528 2.917 5.495 1.00 0.00 C ATOM 195 OD1 ASN A 14 1.335 2.930 5.268 1.00 0.00 O ATOM 196 ND2 ASN A 14 3.074 1.874 6.056 1.00 0.00 N ATOM 0 H ASN A 14 3.807 3.819 2.761 1.00 0.00 H new ATOM 0 HA ASN A 14 1.595 5.038 4.320 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.347 3.771 4.698 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.651 4.688 6.020 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.499 1.069 6.304 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.076 1.863 6.247 1.00 0.00 H new ATOM 203 N VAL A 15 4.139 6.771 3.378 1.00 0.00 N ATOM 204 CA VAL A 15 4.690 8.152 3.399 1.00 0.00 C ATOM 205 C VAL A 15 3.728 9.108 2.675 1.00 0.00 C ATOM 206 O VAL A 15 3.607 10.266 3.022 1.00 0.00 O ATOM 207 CB VAL A 15 6.047 8.024 2.683 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.133 8.965 1.476 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.168 8.361 3.668 1.00 0.00 C ATOM 0 H VAL A 15 4.563 6.145 2.693 1.00 0.00 H new ATOM 0 HA VAL A 15 4.811 8.563 4.401 1.00 0.00 H new ATOM 0 HB VAL A 15 6.150 7.000 2.324 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.103 8.850 0.993 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.343 8.719 0.766 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.014 9.996 1.809 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.132 8.272 3.167 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.040 9.381 4.030 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.132 7.670 4.510 1.00 0.00 H new ATOM 219 N CYS A 16 3.046 8.624 1.673 1.00 0.00 N ATOM 220 CA CYS A 16 2.093 9.492 0.923 1.00 0.00 C ATOM 221 C CYS A 16 0.747 9.539 1.661 1.00 0.00 C ATOM 222 O CYS A 16 0.012 10.502 1.579 1.00 0.00 O ATOM 223 CB CYS A 16 1.973 8.813 -0.451 1.00 0.00 C ATOM 224 SG CYS A 16 0.325 9.071 -1.157 1.00 0.00 S ATOM 0 H CYS A 16 3.108 7.662 1.340 1.00 0.00 H new ATOM 0 HA CYS A 16 2.422 10.527 0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.729 9.213 -1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.168 7.745 -0.352 1.00 0.00 H new ATOM 229 N ARG A 17 0.431 8.505 2.382 1.00 0.00 N ATOM 230 CA ARG A 17 -0.847 8.464 3.138 1.00 0.00 C ATOM 231 C ARG A 17 -0.642 9.089 4.519 1.00 0.00 C ATOM 232 O ARG A 17 -1.523 9.085 5.356 1.00 0.00 O ATOM 233 CB ARG A 17 -1.167 6.974 3.264 1.00 0.00 C ATOM 234 CG ARG A 17 -2.664 6.750 3.055 1.00 0.00 C ATOM 235 CD ARG A 17 -3.441 7.735 3.925 1.00 0.00 C ATOM 236 NE ARG A 17 -4.872 7.533 3.570 1.00 0.00 N ATOM 237 CZ ARG A 17 -5.803 8.120 4.272 1.00 0.00 C ATOM 238 NH1 ARG A 17 -5.831 7.974 5.569 1.00 0.00 N ATOM 239 NH2 ARG A 17 -6.702 8.855 3.678 1.00 0.00 N ATOM 0 H ARG A 17 1.013 7.673 2.481 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.651 9.015 2.650 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.598 6.406 2.528 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.869 6.610 4.247 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.923 6.890 2.005 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.931 5.726 3.315 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.268 7.544 4.984 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.129 8.761 3.731 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.124 6.938 2.781 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.126 7.402 6.033 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.558 8.432 6.118 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.678 8.971 2.665 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.429 9.314 4.227 1.00 0.00 H new ATOM 253 N LEU A 18 0.523 9.625 4.759 1.00 0.00 N ATOM 254 CA LEU A 18 0.811 10.251 6.070 1.00 0.00 C ATOM 255 C LEU A 18 0.121 11.615 6.177 1.00 0.00 C ATOM 256 O LEU A 18 -0.524 11.902 7.166 1.00 0.00 O ATOM 257 CB LEU A 18 2.329 10.408 6.079 1.00 0.00 C ATOM 258 CG LEU A 18 2.917 9.626 7.251 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.431 9.839 7.300 1.00 0.00 C ATOM 260 CD2 LEU A 18 2.290 10.117 8.558 1.00 0.00 C ATOM 0 H LEU A 18 1.294 9.654 4.091 1.00 0.00 H new ATOM 0 HA LEU A 18 0.448 9.659 6.910 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.748 10.046 5.140 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.595 11.462 6.161 1.00 0.00 H new ATOM 0 HG LEU A 18 2.704 8.565 7.122 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.850 9.280 8.137 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.878 9.489 6.370 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.645 10.900 7.428 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.710 9.559 9.395 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.502 11.178 8.687 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.211 9.964 8.524 1.00 0.00 H new ATOM 272 N PRO A 19 0.280 12.417 5.155 1.00 0.00 N ATOM 273 CA PRO A 19 -0.342 13.760 5.153 1.00 0.00 C ATOM 274 C PRO A 19 -1.850 13.655 4.931 1.00 0.00 C ATOM 275 O PRO A 19 -2.623 13.655 5.869 1.00 0.00 O ATOM 276 CB PRO A 19 0.348 14.477 3.996 1.00 0.00 C ATOM 277 CG PRO A 19 0.814 13.391 3.082 1.00 0.00 C ATOM 278 CD PRO A 19 1.038 12.157 3.923 1.00 0.00 C ATOM 0 HA PRO A 19 -0.222 14.290 6.098 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.339 15.153 3.486 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.185 15.080 4.349 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.073 13.198 2.307 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.735 13.683 2.577 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.680 11.260 3.417 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.097 12.004 4.132 1.00 0.00 H new ATOM 286 N GLY A 20 -2.282 13.568 3.706 1.00 0.00 N ATOM 287 CA GLY A 20 -3.743 13.469 3.454 1.00 0.00 C ATOM 288 C GLY A 20 -3.997 12.789 2.112 1.00 0.00 C ATOM 289 O GLY A 20 -4.990 13.046 1.461 1.00 0.00 O ATOM 0 H GLY A 20 -1.691 13.561 2.874 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.221 12.903 4.254 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.189 14.464 3.457 1.00 0.00 H new ATOM 293 N THR A 21 -3.126 11.914 1.684 1.00 0.00 N ATOM 294 CA THR A 21 -3.358 11.239 0.399 1.00 0.00 C ATOM 295 C THR A 21 -4.122 9.949 0.624 1.00 0.00 C ATOM 296 O THR A 21 -3.877 9.226 1.569 1.00 0.00 O ATOM 297 CB THR A 21 -1.990 10.895 -0.167 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.073 11.943 0.120 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.115 10.706 -1.682 1.00 0.00 C ATOM 0 H THR A 21 -2.272 11.646 2.174 1.00 0.00 H new ATOM 0 HA THR A 21 -3.931 11.878 -0.273 1.00 0.00 H new ATOM 0 HB THR A 21 -1.621 9.975 0.287 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.302 11.580 0.604 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.139 10.459 -2.100 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.815 9.897 -1.891 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.480 11.628 -2.135 1.00 0.00 H new ATOM 307 N PRO A 22 -4.995 9.693 -0.281 1.00 0.00 N ATOM 308 CA PRO A 22 -5.788 8.464 -0.239 1.00 0.00 C ATOM 309 C PRO A 22 -4.888 7.293 -0.606 1.00 0.00 C ATOM 310 O PRO A 22 -4.231 7.296 -1.628 1.00 0.00 O ATOM 311 CB PRO A 22 -6.869 8.691 -1.288 1.00 0.00 C ATOM 312 CG PRO A 22 -6.287 9.700 -2.226 1.00 0.00 C ATOM 313 CD PRO A 22 -5.318 10.530 -1.423 1.00 0.00 C ATOM 0 HA PRO A 22 -6.219 8.241 0.737 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.117 7.765 -1.807 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.790 9.058 -0.834 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.780 9.209 -3.057 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.069 10.326 -2.655 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.428 10.775 -2.002 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.765 11.474 -1.111 1.00 0.00 H new ATOM 321 N GLU A 23 -4.847 6.313 0.243 1.00 0.00 N ATOM 322 CA GLU A 23 -3.995 5.107 0.007 1.00 0.00 C ATOM 323 C GLU A 23 -3.891 4.783 -1.491 1.00 0.00 C ATOM 324 O GLU A 23 -2.914 4.221 -1.947 1.00 0.00 O ATOM 325 CB GLU A 23 -4.721 3.974 0.735 1.00 0.00 C ATOM 326 CG GLU A 23 -4.983 4.380 2.186 1.00 0.00 C ATOM 327 CD GLU A 23 -4.536 3.254 3.121 1.00 0.00 C ATOM 328 OE1 GLU A 23 -4.320 3.533 4.289 1.00 0.00 O ATOM 329 OE2 GLU A 23 -4.419 2.134 2.653 1.00 0.00 O ATOM 0 H GLU A 23 -5.378 6.290 1.113 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.976 5.258 0.363 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.663 3.751 0.234 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.120 3.065 0.704 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.444 5.298 2.421 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.043 4.588 2.331 1.00 0.00 H new ATOM 336 N ALA A 24 -4.889 5.131 -2.260 1.00 0.00 N ATOM 337 CA ALA A 24 -4.847 4.845 -3.720 1.00 0.00 C ATOM 338 C ALA A 24 -3.663 5.567 -4.366 1.00 0.00 C ATOM 339 O ALA A 24 -2.869 4.970 -5.067 1.00 0.00 O ATOM 340 CB ALA A 24 -6.168 5.388 -4.267 1.00 0.00 C ATOM 0 H ALA A 24 -5.733 5.603 -1.936 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.724 3.782 -3.930 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.215 5.215 -5.342 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.000 4.878 -3.781 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.232 6.458 -4.068 1.00 0.00 H new ATOM 346 N LEU A 25 -3.530 6.846 -4.135 1.00 0.00 N ATOM 347 CA LEU A 25 -2.396 7.595 -4.740 1.00 0.00 C ATOM 348 C LEU A 25 -1.067 7.103 -4.154 1.00 0.00 C ATOM 349 O LEU A 25 -0.053 7.082 -4.825 1.00 0.00 O ATOM 350 CB LEU A 25 -2.653 9.053 -4.366 1.00 0.00 C ATOM 351 CG LEU A 25 -2.592 9.922 -5.625 1.00 0.00 C ATOM 352 CD1 LEU A 25 -3.970 10.533 -5.892 1.00 0.00 C ATOM 353 CD2 LEU A 25 -1.569 11.042 -5.422 1.00 0.00 C ATOM 0 H LEU A 25 -4.158 7.402 -3.554 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.329 7.459 -5.819 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.629 9.151 -3.891 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.911 9.390 -3.642 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.296 9.308 -6.476 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.926 11.152 -6.788 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.700 9.736 -6.036 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.267 11.147 -5.042 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.525 11.661 -6.318 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.865 11.655 -4.571 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.587 10.608 -5.232 1.00 0.00 H new ATOM 365 N CYS A 26 -1.064 6.701 -2.911 1.00 0.00 N ATOM 366 CA CYS A 26 0.202 6.207 -2.291 1.00 0.00 C ATOM 367 C CYS A 26 0.563 4.831 -2.852 1.00 0.00 C ATOM 368 O CYS A 26 1.720 4.519 -3.066 1.00 0.00 O ATOM 369 CB CYS A 26 -0.096 6.117 -0.794 1.00 0.00 C ATOM 370 SG CYS A 26 -0.811 7.679 -0.237 1.00 0.00 S ATOM 0 H CYS A 26 -1.880 6.693 -2.299 1.00 0.00 H new ATOM 0 HA CYS A 26 1.046 6.865 -2.497 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.786 5.296 -0.597 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.819 5.904 -0.241 1.00 0.00 H new ATOM 375 N ALA A 27 -0.416 4.007 -3.104 1.00 0.00 N ATOM 376 CA ALA A 27 -0.122 2.658 -3.663 1.00 0.00 C ATOM 377 C ALA A 27 -0.115 2.722 -5.185 1.00 0.00 C ATOM 378 O ALA A 27 0.038 1.728 -5.868 1.00 0.00 O ATOM 379 CB ALA A 27 -1.248 1.758 -3.155 1.00 0.00 C ATOM 0 H ALA A 27 -1.404 4.208 -2.948 1.00 0.00 H new ATOM 0 HA ALA A 27 0.854 2.281 -3.357 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.099 0.744 -3.527 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.243 1.749 -2.065 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.206 2.138 -3.510 1.00 0.00 H new ATOM 385 N THR A 28 -0.264 3.895 -5.712 1.00 0.00 N ATOM 386 CA THR A 28 -0.254 4.068 -7.187 1.00 0.00 C ATOM 387 C THR A 28 1.178 4.366 -7.642 1.00 0.00 C ATOM 388 O THR A 28 1.639 3.875 -8.653 1.00 0.00 O ATOM 389 CB THR A 28 -1.208 5.255 -7.433 1.00 0.00 C ATOM 390 OG1 THR A 28 -2.364 4.790 -8.114 1.00 0.00 O ATOM 391 CG2 THR A 28 -0.534 6.347 -8.271 1.00 0.00 C ATOM 0 H THR A 28 -0.394 4.755 -5.179 1.00 0.00 H new ATOM 0 HA THR A 28 -0.576 3.188 -7.744 1.00 0.00 H new ATOM 0 HB THR A 28 -1.480 5.683 -6.468 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.975 5.540 -8.271 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.232 7.169 -8.427 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.349 6.715 -7.748 1.00 0.00 H new ATOM 0 HG23 THR A 28 -0.238 5.935 -9.236 1.00 0.00 H new ATOM 399 N TYR A 29 1.883 5.166 -6.889 1.00 0.00 N ATOM 400 CA TYR A 29 3.286 5.496 -7.260 1.00 0.00 C ATOM 401 C TYR A 29 4.238 4.432 -6.709 1.00 0.00 C ATOM 402 O TYR A 29 5.288 4.179 -7.265 1.00 0.00 O ATOM 403 CB TYR A 29 3.559 6.853 -6.609 1.00 0.00 C ATOM 404 CG TYR A 29 4.904 7.370 -7.061 1.00 0.00 C ATOM 405 CD1 TYR A 29 5.316 7.189 -8.387 1.00 0.00 C ATOM 406 CD2 TYR A 29 5.740 8.030 -6.152 1.00 0.00 C ATOM 407 CE1 TYR A 29 6.563 7.668 -8.804 1.00 0.00 C ATOM 408 CE2 TYR A 29 6.987 8.509 -6.569 1.00 0.00 C ATOM 409 CZ TYR A 29 7.398 8.328 -7.895 1.00 0.00 C ATOM 410 OH TYR A 29 8.629 8.800 -8.306 1.00 0.00 O ATOM 0 H TYR A 29 1.546 5.605 -6.032 1.00 0.00 H new ATOM 0 HA TYR A 29 3.434 5.527 -8.339 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.776 7.562 -6.879 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.541 6.757 -5.523 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.671 6.680 -9.088 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.422 8.169 -5.129 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.881 7.528 -9.827 1.00 0.00 H new ATOM 0 HE2 TYR A 29 7.632 9.018 -5.868 1.00 0.00 H new ATOM 0 HH TYR A 29 9.081 9.234 -7.552 1.00 0.00 H new ATOM 420 N THR A 30 3.881 3.802 -5.620 1.00 0.00 N ATOM 421 CA THR A 30 4.773 2.755 -5.045 1.00 0.00 C ATOM 422 C THR A 30 4.379 1.371 -5.573 1.00 0.00 C ATOM 423 O THR A 30 5.169 0.448 -5.565 1.00 0.00 O ATOM 424 CB THR A 30 4.587 2.857 -3.529 1.00 0.00 C ATOM 425 OG1 THR A 30 5.722 2.300 -2.883 1.00 0.00 O ATOM 426 CG2 THR A 30 3.336 2.098 -3.103 1.00 0.00 C ATOM 0 H THR A 30 3.015 3.967 -5.107 1.00 0.00 H new ATOM 0 HA THR A 30 5.817 2.898 -5.323 1.00 0.00 H new ATOM 0 HB THR A 30 4.477 3.905 -3.249 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.451 1.908 -2.027 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.213 2.177 -2.023 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.465 2.525 -3.600 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.435 1.049 -3.381 1.00 0.00 H new ATOM 434 N GLY A 31 3.170 1.219 -6.044 1.00 0.00 N ATOM 435 CA GLY A 31 2.747 -0.105 -6.585 1.00 0.00 C ATOM 436 C GLY A 31 1.828 -0.813 -5.589 1.00 0.00 C ATOM 437 O GLY A 31 0.882 -1.472 -5.969 1.00 0.00 O ATOM 0 H GLY A 31 2.460 1.951 -6.078 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.230 0.030 -7.535 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.624 -0.722 -6.784 1.00 0.00 H new ATOM 441 N CYS A 32 2.102 -0.692 -4.317 1.00 0.00 N ATOM 442 CA CYS A 32 1.243 -1.369 -3.301 1.00 0.00 C ATOM 443 C CYS A 32 -0.236 -1.236 -3.676 1.00 0.00 C ATOM 444 O CYS A 32 -0.616 -0.374 -4.443 1.00 0.00 O ATOM 445 CB CYS A 32 1.528 -0.643 -1.987 1.00 0.00 C ATOM 446 SG CYS A 32 0.432 -1.289 -0.701 1.00 0.00 S ATOM 0 H CYS A 32 2.882 -0.155 -3.938 1.00 0.00 H new ATOM 0 HA CYS A 32 1.457 -2.436 -3.232 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.570 -0.784 -1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.373 0.429 -2.109 1.00 0.00 H new ATOM 451 N ILE A 33 -1.074 -2.086 -3.144 1.00 0.00 N ATOM 452 CA ILE A 33 -2.527 -2.008 -3.476 1.00 0.00 C ATOM 453 C ILE A 33 -3.373 -2.175 -2.211 1.00 0.00 C ATOM 454 O ILE A 33 -3.001 -2.872 -1.289 1.00 0.00 O ATOM 455 CB ILE A 33 -2.777 -3.168 -4.438 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.425 -4.488 -3.746 1.00 0.00 C ATOM 457 CG2 ILE A 33 -1.903 -2.999 -5.682 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.663 -5.385 -3.696 1.00 0.00 C ATOM 0 H ILE A 33 -0.816 -2.830 -2.495 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.796 -1.047 -3.914 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.827 -3.177 -4.730 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.621 -4.990 -4.284 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.061 -4.296 -2.737 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.082 -3.827 -6.368 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.150 -2.059 -6.176 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.853 -2.990 -5.390 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.412 -6.324 -3.203 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.454 -4.883 -3.139 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.007 -5.588 -4.710 1.00 0.00 H new ATOM 470 N ILE A 34 -4.513 -1.541 -2.163 1.00 0.00 N ATOM 471 CA ILE A 34 -5.386 -1.666 -0.962 1.00 0.00 C ATOM 472 C ILE A 34 -6.624 -2.503 -1.296 1.00 0.00 C ATOM 473 O ILE A 34 -6.972 -2.681 -2.447 1.00 0.00 O ATOM 474 CB ILE A 34 -5.787 -0.233 -0.612 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.528 0.615 -0.428 1.00 0.00 C ATOM 476 CG2 ILE A 34 -6.597 -0.233 0.685 1.00 0.00 C ATOM 477 CD1 ILE A 34 -4.191 1.324 -1.740 1.00 0.00 C ATOM 0 H ILE A 34 -4.877 -0.942 -2.904 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.880 -2.161 -0.133 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.392 0.184 -1.417 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.683 1.348 0.364 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.694 -0.016 -0.119 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.883 0.789 0.935 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.493 -0.839 0.554 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.993 -0.648 1.491 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.293 1.928 -1.607 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.017 0.583 -2.520 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.022 1.968 -2.030 1.00 0.00 H new ATOM 489 N ILE A 35 -7.289 -3.021 -0.301 1.00 0.00 N ATOM 490 CA ILE A 35 -8.501 -3.849 -0.566 1.00 0.00 C ATOM 491 C ILE A 35 -9.473 -3.744 0.612 1.00 0.00 C ATOM 492 O ILE A 35 -9.114 -3.260 1.667 1.00 0.00 O ATOM 493 CB ILE A 35 -7.970 -5.276 -0.700 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.079 -5.599 0.502 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.153 -5.400 -1.987 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.597 -7.047 0.407 1.00 0.00 C ATOM 0 H ILE A 35 -7.047 -2.908 0.683 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.044 -3.528 -1.455 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.807 -5.974 -0.734 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.225 -4.922 0.528 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.633 -5.449 1.429 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.775 -6.418 -2.081 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.786 -5.167 -2.843 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.315 -4.703 -1.955 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.963 -7.276 1.263 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.457 -7.717 0.403 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.028 -7.181 -0.513 1.00 0.00 H new ATOM 508 N PRO A 36 -10.675 -4.209 0.398 1.00 0.00 N ATOM 509 CA PRO A 36 -11.701 -4.170 1.468 1.00 0.00 C ATOM 510 C PRO A 36 -11.322 -5.144 2.584 1.00 0.00 C ATOM 511 O PRO A 36 -11.760 -5.019 3.709 1.00 0.00 O ATOM 512 CB PRO A 36 -12.982 -4.599 0.757 1.00 0.00 C ATOM 513 CG PRO A 36 -12.518 -5.394 -0.420 1.00 0.00 C ATOM 514 CD PRO A 36 -11.192 -4.811 -0.837 1.00 0.00 C ATOM 0 HA PRO A 36 -11.805 -3.193 1.941 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.617 -5.196 1.412 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.569 -3.735 0.444 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.414 -6.447 -0.159 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.240 -5.337 -1.235 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.520 -5.578 -1.221 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.311 -4.068 -1.626 1.00 0.00 H new ATOM 522 N GLY A 37 -10.490 -6.104 2.281 1.00 0.00 N ATOM 523 CA GLY A 37 -10.059 -7.075 3.322 1.00 0.00 C ATOM 524 C GLY A 37 -10.459 -8.491 2.934 1.00 0.00 C ATOM 525 O GLY A 37 -11.598 -8.773 2.622 1.00 0.00 O ATOM 0 H GLY A 37 -10.091 -6.256 1.355 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.978 -7.020 3.453 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.510 -6.814 4.279 1.00 0.00 H new ATOM 529 N ALA A 38 -9.517 -9.383 2.969 1.00 0.00 N ATOM 530 CA ALA A 38 -9.802 -10.797 2.628 1.00 0.00 C ATOM 531 C ALA A 38 -8.639 -11.674 3.090 1.00 0.00 C ATOM 532 O ALA A 38 -8.623 -12.165 4.201 1.00 0.00 O ATOM 533 CB ALA A 38 -9.939 -10.826 1.104 1.00 0.00 C ATOM 0 H ALA A 38 -8.548 -9.190 3.223 1.00 0.00 H new ATOM 0 HA ALA A 38 -10.703 -11.174 3.112 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -10.151 -11.844 0.777 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -10.754 -10.170 0.799 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.009 -10.485 0.649 1.00 0.00 H new ATOM 539 N THR A 39 -7.668 -11.865 2.249 1.00 0.00 N ATOM 540 CA THR A 39 -6.500 -12.710 2.650 1.00 0.00 C ATOM 541 C THR A 39 -5.241 -12.376 1.836 1.00 0.00 C ATOM 542 O THR A 39 -4.205 -12.987 2.005 1.00 0.00 O ATOM 543 CB THR A 39 -6.961 -14.152 2.409 1.00 0.00 C ATOM 544 OG1 THR A 39 -6.366 -15.004 3.377 1.00 0.00 O ATOM 545 CG2 THR A 39 -6.561 -14.613 1.007 1.00 0.00 C ATOM 0 H THR A 39 -7.626 -11.479 1.306 1.00 0.00 H new ATOM 0 HA THR A 39 -6.216 -12.538 3.688 1.00 0.00 H new ATOM 0 HB THR A 39 -8.047 -14.195 2.495 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.660 -15.926 3.226 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.896 -15.639 0.852 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.025 -13.964 0.264 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.477 -14.566 0.904 1.00 0.00 H new ATOM 553 N CYS A 40 -5.328 -11.410 0.976 1.00 0.00 N ATOM 554 CA CYS A 40 -4.149 -11.018 0.149 1.00 0.00 C ATOM 555 C CYS A 40 -3.563 -12.235 -0.581 1.00 0.00 C ATOM 556 O CYS A 40 -3.787 -13.364 -0.196 1.00 0.00 O ATOM 557 CB CYS A 40 -3.140 -10.456 1.149 1.00 0.00 C ATOM 558 SG CYS A 40 -3.723 -8.852 1.751 1.00 0.00 S ATOM 0 H CYS A 40 -6.173 -10.865 0.804 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.414 -10.295 -0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.014 -11.146 1.983 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.164 -10.347 0.676 1.00 0.00 H new ATOM 563 N PRO A 41 -2.817 -11.959 -1.616 1.00 0.00 N ATOM 564 CA PRO A 41 -2.182 -13.039 -2.400 1.00 0.00 C ATOM 565 C PRO A 41 -0.919 -13.523 -1.678 1.00 0.00 C ATOM 566 O PRO A 41 -0.778 -13.354 -0.483 1.00 0.00 O ATOM 567 CB PRO A 41 -1.829 -12.361 -3.719 1.00 0.00 C ATOM 568 CG PRO A 41 -1.694 -10.905 -3.393 1.00 0.00 C ATOM 569 CD PRO A 41 -2.507 -10.630 -2.150 1.00 0.00 C ATOM 0 HA PRO A 41 -2.818 -13.913 -2.538 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.901 -12.759 -4.130 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.605 -12.526 -4.466 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.648 -10.646 -3.230 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.048 -10.294 -4.223 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.945 -10.034 -1.431 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.415 -10.074 -2.384 1.00 0.00 H new ATOM 577 N GLY A 42 0.001 -14.116 -2.386 1.00 0.00 N ATOM 578 CA GLY A 42 1.246 -14.595 -1.724 1.00 0.00 C ATOM 579 C GLY A 42 2.414 -13.689 -2.115 1.00 0.00 C ATOM 580 O GLY A 42 3.487 -13.766 -1.551 1.00 0.00 O ATOM 0 H GLY A 42 -0.054 -14.289 -3.390 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.118 -14.594 -0.642 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.455 -15.623 -2.020 1.00 0.00 H new ATOM 584 N ASP A 43 2.215 -12.829 -3.076 1.00 0.00 N ATOM 585 CA ASP A 43 3.317 -11.919 -3.497 1.00 0.00 C ATOM 586 C ASP A 43 3.061 -10.508 -2.965 1.00 0.00 C ATOM 587 O ASP A 43 3.953 -9.686 -2.898 1.00 0.00 O ATOM 588 CB ASP A 43 3.294 -11.934 -5.026 1.00 0.00 C ATOM 589 CG ASP A 43 1.868 -11.687 -5.522 1.00 0.00 C ATOM 590 OD1 ASP A 43 1.040 -11.299 -4.715 1.00 0.00 O ATOM 591 OD2 ASP A 43 1.629 -11.889 -6.701 1.00 0.00 O ATOM 0 H ASP A 43 1.339 -12.717 -3.587 1.00 0.00 H new ATOM 0 HA ASP A 43 4.285 -12.236 -3.109 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.963 -11.168 -5.417 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.657 -12.893 -5.396 1.00 0.00 H new ATOM 596 N TYR A 44 1.847 -10.226 -2.577 1.00 0.00 N ATOM 597 CA TYR A 44 1.535 -8.872 -2.039 1.00 0.00 C ATOM 598 C TYR A 44 1.098 -8.982 -0.576 1.00 0.00 C ATOM 599 O TYR A 44 0.514 -8.072 -0.023 1.00 0.00 O ATOM 600 CB TYR A 44 0.388 -8.347 -2.905 1.00 0.00 C ATOM 601 CG TYR A 44 0.756 -8.474 -4.365 1.00 0.00 C ATOM 602 CD1 TYR A 44 -0.240 -8.685 -5.323 1.00 0.00 C ATOM 603 CD2 TYR A 44 2.095 -8.374 -4.760 1.00 0.00 C ATOM 604 CE1 TYR A 44 0.103 -8.797 -6.677 1.00 0.00 C ATOM 605 CE2 TYR A 44 2.439 -8.486 -6.111 1.00 0.00 C ATOM 606 CZ TYR A 44 1.442 -8.697 -7.072 1.00 0.00 C ATOM 607 OH TYR A 44 1.779 -8.808 -8.406 1.00 0.00 O ATOM 0 H TYR A 44 1.059 -10.873 -2.609 1.00 0.00 H new ATOM 0 HA TYR A 44 2.397 -8.206 -2.069 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.523 -8.909 -2.699 1.00 0.00 H new ATOM 0 HB3 TYR A 44 0.182 -7.305 -2.661 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.274 -8.762 -5.020 1.00 0.00 H new ATOM 0 HD2 TYR A 44 2.864 -8.210 -4.020 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.667 -8.961 -7.417 1.00 0.00 H new ATOM 0 HE2 TYR A 44 3.473 -8.410 -6.413 1.00 0.00 H new ATOM 0 HH TYR A 44 2.749 -8.714 -8.507 1.00 0.00 H new ATOM 617 N ALA A 45 1.378 -10.091 0.058 1.00 0.00 N ATOM 618 CA ALA A 45 0.976 -10.252 1.488 1.00 0.00 C ATOM 619 C ALA A 45 2.042 -9.657 2.416 1.00 0.00 C ATOM 620 O ALA A 45 2.237 -10.115 3.525 1.00 0.00 O ATOM 621 CB ALA A 45 0.863 -11.762 1.699 1.00 0.00 C ATOM 0 H ALA A 45 1.865 -10.889 -0.350 1.00 0.00 H new ATOM 0 HA ALA A 45 0.042 -9.736 1.712 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.570 -11.965 2.729 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.112 -12.169 1.022 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.826 -12.231 1.497 1.00 0.00 H new ATOM 627 N ASN A 46 2.731 -8.640 1.973 1.00 0.00 N ATOM 628 CA ASN A 46 3.781 -8.015 2.830 1.00 0.00 C ATOM 629 C ASN A 46 3.374 -6.586 3.207 1.00 0.00 C ATOM 630 O ASN A 46 3.978 -6.035 4.114 1.00 0.00 O ATOM 631 CB ASN A 46 5.038 -8.003 1.959 1.00 0.00 C ATOM 632 CG ASN A 46 6.274 -8.226 2.832 1.00 0.00 C ATOM 633 OD1 ASN A 46 7.237 -7.491 2.741 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.290 -9.219 3.679 1.00 0.00 N ATOM 635 OXT ASN A 46 2.463 -6.068 2.582 1.00 0.00 O ATOM 0 H ASN A 46 2.612 -8.214 1.054 1.00 0.00 H new ATOM 0 HA ASN A 46 3.934 -8.557 3.763 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.973 -8.782 1.199 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.119 -7.051 1.434 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.111 -9.377 4.264 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.482 -9.837 3.756 1.00 0.00 H new