USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 215 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 4 ASN : amide:sc= -0.0106 X(o=-0.011,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -55:sc= 1.24 USER MOD Single : A 20 LYS NZ :NH3+ -138:sc= 1.1 (180deg=-0.00655) USER MOD Single : A 31 TYR OH : rot 180:sc=-0.00304 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 22.016 28.640 20.634 1.00 0.00 N ATOM 34 CA CYS A 3 21.819 28.512 22.079 1.00 0.00 C ATOM 35 C CYS A 3 20.361 28.216 22.474 1.00 0.00 C ATOM 36 O CYS A 3 19.407 28.739 21.888 1.00 0.00 O ATOM 37 CB CYS A 3 22.240 29.815 22.775 1.00 0.00 C ATOM 38 SG CYS A 3 23.992 30.016 23.163 1.00 0.00 S ATOM 0 HA CYS A 3 22.431 27.667 22.394 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.937 30.649 22.142 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.677 29.899 23.704 1.00 0.00 H new ATOM 43 N ASN A 4 20.195 27.449 23.552 1.00 0.00 N ATOM 44 CA ASN A 4 18.921 27.217 24.234 1.00 0.00 C ATOM 45 C ASN A 4 18.709 28.279 25.324 1.00 0.00 C ATOM 46 O ASN A 4 18.854 28.030 26.524 1.00 0.00 O ATOM 47 CB ASN A 4 18.914 25.771 24.736 1.00 0.00 C ATOM 48 CG ASN A 4 18.884 24.805 23.569 1.00 0.00 C ATOM 49 OD1 ASN A 4 19.851 24.121 23.255 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.782 24.770 22.860 1.00 0.00 N ATOM 0 H ASN A 4 20.972 26.954 23.990 1.00 0.00 H new ATOM 0 HA ASN A 4 18.068 27.328 23.565 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.799 25.587 25.346 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.047 25.606 25.375 1.00 0.00 H new ATOM 0 HD21 ASN A 4 17.723 24.169 22.038 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.983 25.344 23.131 1.00 0.00 H new ATOM 57 N LEU A 5 18.415 29.504 24.880 1.00 0.00 N ATOM 58 CA LEU A 5 18.409 30.702 25.715 1.00 0.00 C ATOM 59 C LEU A 5 17.435 30.645 26.901 1.00 0.00 C ATOM 60 O LEU A 5 17.770 31.162 27.965 1.00 0.00 O ATOM 61 CB LEU A 5 18.152 31.904 24.792 1.00 0.00 C ATOM 62 CG LEU A 5 18.229 33.275 25.485 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.569 33.525 26.183 1.00 0.00 C ATOM 64 CD2 LEU A 5 18.040 34.379 24.446 1.00 0.00 C ATOM 0 H LEU A 5 18.169 29.692 23.908 1.00 0.00 H new ATOM 0 HA LEU A 5 19.380 30.794 26.202 1.00 0.00 H new ATOM 0 HB2 LEU A 5 18.878 31.882 23.979 1.00 0.00 H new ATOM 0 HB3 LEU A 5 17.165 31.795 24.342 1.00 0.00 H new ATOM 0 HG LEU A 5 17.444 33.281 26.241 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.557 34.509 26.651 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.730 32.762 26.945 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.375 33.482 25.450 1.00 0.00 H new ATOM 0 HD21 LEU A 5 18.094 35.352 24.935 1.00 0.00 H new ATOM 0 HD22 LEU A 5 18.824 34.307 23.692 1.00 0.00 H new ATOM 0 HD23 LEU A 5 17.067 34.267 23.969 1.00 0.00 H new ATOM 76 N ARG A 6 16.278 29.979 26.774 1.00 0.00 N ATOM 77 CA ARG A 6 15.338 29.814 27.898 1.00 0.00 C ATOM 78 C ARG A 6 15.963 29.013 29.040 1.00 0.00 C ATOM 79 O ARG A 6 15.968 29.501 30.168 1.00 0.00 O ATOM 80 CB ARG A 6 14.005 29.192 27.436 1.00 0.00 C ATOM 81 CG ARG A 6 12.984 29.260 28.588 1.00 0.00 C ATOM 82 CD ARG A 6 11.619 28.648 28.260 1.00 0.00 C ATOM 83 NE ARG A 6 11.641 27.176 28.358 1.00 0.00 N ATOM 84 CZ ARG A 6 10.651 26.359 28.051 1.00 0.00 C ATOM 85 NH1 ARG A 6 9.517 26.768 27.568 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 10.788 25.085 28.241 1.00 0.00 N ATOM 0 H ARG A 6 15.968 29.545 25.904 1.00 0.00 H new ATOM 0 HA ARG A 6 15.116 30.810 28.282 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.624 29.726 26.565 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.160 28.157 27.133 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.399 28.748 29.456 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.842 30.303 28.871 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.868 29.047 28.943 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.322 28.941 27.253 1.00 0.00 H new ATOM 0 HE ARG A 6 12.504 26.749 28.695 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.360 27.763 27.409 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.784 26.094 27.347 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.658 24.717 28.626 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.026 24.449 28.005 1.00 0.00 H new ATOM 100 N ARG A 7 16.534 27.829 28.772 1.00 0.00 N ATOM 101 CA ARG A 7 17.199 27.012 29.806 1.00 0.00 C ATOM 102 C ARG A 7 18.316 27.794 30.484 1.00 0.00 C ATOM 103 O ARG A 7 18.398 27.764 31.711 1.00 0.00 O ATOM 104 CB ARG A 7 17.736 25.701 29.209 1.00 0.00 C ATOM 105 CG ARG A 7 16.617 24.660 29.036 1.00 0.00 C ATOM 106 CD ARG A 7 17.097 23.432 28.255 1.00 0.00 C ATOM 107 NE ARG A 7 18.103 22.635 28.983 1.00 0.00 N ATOM 108 CZ ARG A 7 18.542 21.435 28.651 1.00 0.00 C ATOM 109 NH1 ARG A 7 18.095 20.750 27.641 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.489 20.874 29.330 1.00 0.00 N ATOM 0 H ARG A 7 16.550 27.411 27.842 1.00 0.00 H new ATOM 0 HA ARG A 7 16.456 26.760 30.562 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.199 25.903 28.243 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.514 25.297 29.857 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.256 24.349 30.016 1.00 0.00 H new ATOM 0 HG3 ARG A 7 15.775 25.115 28.515 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.240 22.799 28.024 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.519 23.757 27.304 1.00 0.00 H new ATOM 0 HE ARG A 7 18.498 23.052 29.826 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.360 21.136 27.049 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.480 19.827 27.441 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.901 21.359 30.127 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.824 19.947 29.068 1.00 0.00 H new ATOM 124 N CYS A 8 19.107 28.546 29.719 1.00 0.00 N ATOM 125 CA CYS A 8 20.172 29.385 30.209 1.00 0.00 C ATOM 126 C CYS A 8 19.686 30.552 31.091 1.00 0.00 C ATOM 127 O CYS A 8 20.238 30.760 32.168 1.00 0.00 O ATOM 128 CB CYS A 8 20.897 29.875 28.960 1.00 0.00 C ATOM 129 SG CYS A 8 21.649 28.566 27.957 1.00 0.00 S ATOM 0 H CYS A 8 19.010 28.581 28.704 1.00 0.00 H new ATOM 0 HA CYS A 8 20.828 28.823 30.874 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.191 30.428 28.340 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.676 30.576 29.260 1.00 0.00 H new ATOM 134 N GLU A 9 18.648 31.290 30.680 1.00 0.00 N ATOM 135 CA GLU A 9 18.060 32.363 31.492 1.00 0.00 C ATOM 136 C GLU A 9 17.482 31.841 32.813 1.00 0.00 C ATOM 137 O GLU A 9 17.819 32.381 33.863 1.00 0.00 O ATOM 138 CB GLU A 9 16.973 33.129 30.711 1.00 0.00 C ATOM 139 CG GLU A 9 17.532 34.276 29.850 1.00 0.00 C ATOM 140 CD GLU A 9 16.462 35.272 29.366 1.00 0.00 C ATOM 141 OE1 GLU A 9 15.337 35.310 29.920 1.00 0.00 O ATOM 142 OE2 GLU A 9 16.717 36.061 28.425 1.00 0.00 O1- ATOM 0 H GLU A 9 18.192 31.161 29.777 1.00 0.00 H new ATOM 0 HA GLU A 9 18.874 33.049 31.728 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.437 32.430 30.068 1.00 0.00 H new ATOM 0 HB3 GLU A 9 16.247 33.534 31.416 1.00 0.00 H new ATOM 0 HG2 GLU A 9 18.283 34.816 30.426 1.00 0.00 H new ATOM 0 HG3 GLU A 9 18.039 33.853 28.983 1.00 0.00 H new ATOM 149 N LEU A 10 16.660 30.786 32.793 1.00 0.00 N ATOM 150 CA LEU A 10 16.054 30.220 34.011 1.00 0.00 C ATOM 151 C LEU A 10 17.114 29.628 34.952 1.00 0.00 C ATOM 152 O LEU A 10 17.043 29.796 36.169 1.00 0.00 O ATOM 153 CB LEU A 10 15.019 29.148 33.631 1.00 0.00 C ATOM 154 CG LEU A 10 13.879 29.666 32.739 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.008 28.496 32.285 1.00 0.00 C ATOM 156 CD2 LEU A 10 12.985 30.693 33.433 1.00 0.00 C ATOM 0 H LEU A 10 16.395 30.299 31.937 1.00 0.00 H new ATOM 0 HA LEU A 10 15.557 31.030 34.546 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.528 28.333 33.116 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.592 28.731 34.543 1.00 0.00 H new ATOM 0 HG LEU A 10 14.354 30.161 31.892 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.201 28.867 31.653 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.615 27.788 31.720 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.586 27.997 33.157 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.202 31.016 32.747 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.531 30.243 34.316 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.584 31.554 33.732 1.00 0.00 H new ATOM 168 N SER A 11 18.131 28.992 34.373 1.00 0.00 N ATOM 169 CA SER A 11 19.289 28.472 35.113 1.00 0.00 C ATOM 170 C SER A 11 20.033 29.587 35.854 1.00 0.00 C ATOM 171 O SER A 11 20.187 29.503 37.074 1.00 0.00 O ATOM 172 CB SER A 11 20.228 27.717 34.174 1.00 0.00 C ATOM 173 OG SER A 11 21.375 27.259 34.859 1.00 0.00 O ATOM 0 H SER A 11 18.179 28.820 33.369 1.00 0.00 H new ATOM 0 HA SER A 11 18.919 27.775 35.865 1.00 0.00 H new ATOM 0 HB2 SER A 11 19.702 26.870 33.733 1.00 0.00 H new ATOM 0 HB3 SER A 11 20.527 28.369 33.353 1.00 0.00 H new ATOM 0 HG SER A 11 21.958 26.778 34.235 1.00 0.00 H new ATOM 179 N CYS A 12 20.425 30.673 35.176 1.00 0.00 N ATOM 180 CA CYS A 12 21.048 31.817 35.847 1.00 0.00 C ATOM 181 C CYS A 12 20.083 32.491 36.853 1.00 0.00 C ATOM 182 O CYS A 12 20.500 32.886 37.945 1.00 0.00 O ATOM 183 CB CYS A 12 21.565 32.811 34.798 1.00 0.00 C ATOM 184 SG CYS A 12 22.739 32.172 33.562 1.00 0.00 S ATOM 0 H CYS A 12 20.322 30.782 34.167 1.00 0.00 H new ATOM 0 HA CYS A 12 21.895 31.457 36.432 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.706 33.222 34.268 1.00 0.00 H new ATOM 0 HB3 CYS A 12 22.042 33.639 35.322 1.00 0.00 H new ATOM 189 N ARG A 13 18.773 32.549 36.565 1.00 0.00 N ATOM 190 CA ARG A 13 17.753 33.097 37.483 1.00 0.00 C ATOM 191 C ARG A 13 17.599 32.276 38.768 1.00 0.00 C ATOM 192 O ARG A 13 17.301 32.856 39.812 1.00 0.00 O ATOM 193 CB ARG A 13 16.418 33.272 36.744 1.00 0.00 C ATOM 194 CG ARG A 13 16.474 34.500 35.817 1.00 0.00 C ATOM 195 CD ARG A 13 15.283 34.598 34.855 1.00 0.00 C ATOM 196 NE ARG A 13 14.002 34.701 35.576 1.00 0.00 N ATOM 197 CZ ARG A 13 13.100 35.665 35.529 1.00 0.00 C ATOM 198 NH1 ARG A 13 13.131 36.644 34.672 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 12.114 35.637 36.372 1.00 0.00 N ATOM 0 H ARG A 13 18.386 32.215 35.682 1.00 0.00 H new ATOM 0 HA ARG A 13 18.099 34.078 37.810 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.198 32.378 36.161 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.609 33.389 37.465 1.00 0.00 H new ATOM 0 HG2 ARG A 13 16.514 35.403 36.426 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.397 34.466 35.238 1.00 0.00 H new ATOM 0 HD2 ARG A 13 15.408 35.468 34.210 1.00 0.00 H new ATOM 0 HD3 ARG A 13 15.266 33.721 34.208 1.00 0.00 H new ATOM 0 HE ARG A 13 13.782 33.922 36.196 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.883 36.697 33.985 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.403 37.359 34.688 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.047 34.881 37.053 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.406 36.371 36.354 1.00 0.00 H new ATOM 213 N SER A 14 17.915 30.976 38.754 1.00 0.00 N ATOM 214 CA SER A 14 18.021 30.165 39.983 1.00 0.00 C ATOM 215 C SER A 14 19.155 30.636 40.915 1.00 0.00 C ATOM 216 O SER A 14 19.120 30.357 42.117 1.00 0.00 O ATOM 217 CB SER A 14 18.171 28.670 39.652 1.00 0.00 C ATOM 218 OG SER A 14 19.496 28.317 39.292 1.00 0.00 O ATOM 0 H SER A 14 18.104 30.454 37.898 1.00 0.00 H new ATOM 0 HA SER A 14 17.087 30.308 40.527 1.00 0.00 H new ATOM 0 HB2 SER A 14 17.864 28.079 40.515 1.00 0.00 H new ATOM 0 HB3 SER A 14 17.497 28.414 38.835 1.00 0.00 H new ATOM 0 HG SER A 14 19.797 28.886 38.553 1.00 0.00 H new ATOM 224 N LEU A 15 20.118 31.403 40.378 1.00 0.00 N ATOM 225 CA LEU A 15 21.271 32.005 41.061 1.00 0.00 C ATOM 226 C LEU A 15 21.150 33.538 41.248 1.00 0.00 C ATOM 227 O LEU A 15 22.002 34.134 41.914 1.00 0.00 O ATOM 228 CB LEU A 15 22.561 31.665 40.283 1.00 0.00 C ATOM 229 CG LEU A 15 22.717 30.207 39.804 1.00 0.00 C ATOM 230 CD1 LEU A 15 24.046 30.052 39.064 1.00 0.00 C ATOM 231 CD2 LEU A 15 22.677 29.202 40.954 1.00 0.00 C ATOM 0 H LEU A 15 20.109 31.634 39.385 1.00 0.00 H new ATOM 0 HA LEU A 15 21.304 31.580 42.064 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.615 32.317 39.411 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.414 31.908 40.916 1.00 0.00 H new ATOM 0 HG LEU A 15 21.874 29.996 39.146 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.156 29.022 38.726 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.063 30.720 38.203 1.00 0.00 H new ATOM 0 HD13 LEU A 15 24.867 30.303 39.735 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.791 28.192 40.559 1.00 0.00 H new ATOM 0 HD22 LEU A 15 23.489 29.413 41.650 1.00 0.00 H new ATOM 0 HD23 LEU A 15 21.723 29.282 41.474 1.00 0.00 H new ATOM 243 N GLY A 16 20.112 34.179 40.690 1.00 0.00 N ATOM 244 CA GLY A 16 19.780 35.603 40.879 1.00 0.00 C ATOM 245 C GLY A 16 20.224 36.583 39.776 1.00 0.00 C ATOM 246 O GLY A 16 20.251 37.792 40.031 1.00 0.00 O ATOM 0 H GLY A 16 19.455 33.704 40.071 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.699 35.686 40.989 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.222 35.931 41.820 1.00 0.00 H new ATOM 250 N LEU A 17 20.578 36.109 38.573 1.00 0.00 N ATOM 251 CA LEU A 17 21.006 36.946 37.432 1.00 0.00 C ATOM 252 C LEU A 17 20.538 36.388 36.069 1.00 0.00 C ATOM 253 O LEU A 17 20.012 35.281 36.002 1.00 0.00 O ATOM 254 CB LEU A 17 22.526 37.221 37.520 1.00 0.00 C ATOM 255 CG LEU A 17 23.498 36.130 37.025 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.934 36.656 37.095 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.444 34.856 37.867 1.00 0.00 C ATOM 0 H LEU A 17 20.576 35.112 38.357 1.00 0.00 H new ATOM 0 HA LEU A 17 20.504 37.911 37.501 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.732 38.130 36.956 1.00 0.00 H new ATOM 0 HB3 LEU A 17 22.766 37.431 38.562 1.00 0.00 H new ATOM 0 HG LEU A 17 23.195 35.889 36.006 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.621 35.885 36.745 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.029 37.540 36.464 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.176 36.918 38.125 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.150 34.127 37.469 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.707 35.090 38.899 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.437 34.441 37.835 1.00 0.00 H new ATOM 269 N LEU A 18 20.679 37.151 34.979 1.00 0.00 N ATOM 270 CA LEU A 18 20.278 36.733 33.629 1.00 0.00 C ATOM 271 C LEU A 18 21.270 35.757 32.979 1.00 0.00 C ATOM 272 O LEU A 18 22.416 35.627 33.402 1.00 0.00 O ATOM 273 CB LEU A 18 20.127 37.974 32.731 1.00 0.00 C ATOM 274 CG LEU A 18 18.958 38.890 33.114 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.134 40.221 32.390 1.00 0.00 C ATOM 276 CD2 LEU A 18 17.608 38.282 32.721 1.00 0.00 C ATOM 0 H LEU A 18 21.080 38.088 35.009 1.00 0.00 H new ATOM 0 HA LEU A 18 19.329 36.206 33.730 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.052 38.550 32.768 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.995 37.648 31.699 1.00 0.00 H new ATOM 0 HG LEU A 18 18.962 39.024 34.196 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.312 40.888 32.649 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.078 40.676 32.689 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.138 40.052 31.313 1.00 0.00 H new ATOM 0 HD21 LEU A 18 16.805 38.961 33.009 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.580 38.124 31.643 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.476 37.328 33.231 1.00 0.00 H new ATOM 288 N GLY A 19 20.827 35.119 31.894 1.00 0.00 N ATOM 289 CA GLY A 19 21.660 34.318 30.990 1.00 0.00 C ATOM 290 C GLY A 19 21.594 34.843 29.554 1.00 0.00 C ATOM 291 O GLY A 19 20.523 35.253 29.107 1.00 0.00 O ATOM 0 H GLY A 19 19.848 35.145 31.610 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.693 34.333 31.337 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.330 33.279 31.014 1.00 0.00 H new ATOM 295 N LYS A 20 22.726 34.843 28.840 1.00 0.00 N ATOM 296 CA LYS A 20 22.873 35.233 27.421 1.00 0.00 C ATOM 297 C LYS A 20 23.842 34.320 26.670 1.00 0.00 C ATOM 298 O LYS A 20 24.674 33.647 27.276 1.00 0.00 O ATOM 299 CB LYS A 20 23.321 36.704 27.292 1.00 0.00 C ATOM 300 CG LYS A 20 22.363 37.722 27.927 1.00 0.00 C ATOM 301 CD LYS A 20 20.974 37.759 27.270 1.00 0.00 C ATOM 302 CE LYS A 20 19.952 38.210 28.309 1.00 0.00 C ATOM 303 NZ LYS A 20 18.571 37.994 27.827 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.614 34.557 29.252 1.00 0.00 H new ATOM 0 HA LYS A 20 21.890 35.123 26.963 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.303 36.813 27.752 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.436 36.944 26.235 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.248 37.488 28.985 1.00 0.00 H new ATOM 0 HG3 LYS A 20 22.810 38.714 27.867 1.00 0.00 H new ATOM 0 HD2 LYS A 20 20.976 38.442 26.421 1.00 0.00 H new ATOM 0 HD3 LYS A 20 20.712 36.773 26.885 1.00 0.00 H new ATOM 0 HE2 LYS A 20 20.106 37.660 29.238 1.00 0.00 H new ATOM 0 HE3 LYS A 20 20.100 39.266 28.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 17.984 38.816 28.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 18.579 37.873 26.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 18.177 37.141 28.273 1.00 0.00 H new ATOM 317 N CYS A 21 23.730 34.283 25.347 1.00 0.00 N ATOM 318 CA CYS A 21 24.562 33.460 24.473 1.00 0.00 C ATOM 319 C CYS A 21 25.832 34.190 23.994 1.00 0.00 C ATOM 320 O CYS A 21 25.751 35.308 23.475 1.00 0.00 O ATOM 321 CB CYS A 21 23.702 33.025 23.287 1.00 0.00 C ATOM 322 SG CYS A 21 24.476 31.769 22.251 1.00 0.00 S ATOM 0 H CYS A 21 23.041 34.838 24.839 1.00 0.00 H new ATOM 0 HA CYS A 21 24.916 32.595 25.034 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.753 32.641 23.660 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.474 33.898 22.675 1.00 0.00 H new ATOM 327 N ILE A 22 26.993 33.536 24.087 1.00 0.00 N ATOM 328 CA ILE A 22 28.281 33.995 23.544 1.00 0.00 C ATOM 329 C ILE A 22 28.800 32.930 22.567 1.00 0.00 C ATOM 330 O ILE A 22 29.291 31.879 22.982 1.00 0.00 O ATOM 331 CB ILE A 22 29.295 34.312 24.674 1.00 0.00 C ATOM 332 CG1 ILE A 22 28.748 35.400 25.630 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.644 34.752 24.067 1.00 0.00 C ATOM 334 CD1 ILE A 22 29.663 35.724 26.817 1.00 0.00 C ATOM 0 H ILE A 22 27.068 32.636 24.561 1.00 0.00 H new ATOM 0 HA ILE A 22 28.145 34.932 23.004 1.00 0.00 H new ATOM 0 HB ILE A 22 29.449 33.405 25.258 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.577 36.313 25.060 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.780 35.076 26.012 1.00 0.00 H new ATOM 0 HG21 ILE A 22 31.349 34.972 24.869 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.041 33.951 23.444 1.00 0.00 H new ATOM 0 HG23 ILE A 22 30.496 35.644 23.459 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.201 36.496 27.433 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.815 34.825 27.415 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.624 36.082 26.448 1.00 0.00 H new ATOM 346 N GLY A 23 28.671 33.188 21.263 1.00 0.00 N ATOM 347 CA GLY A 23 29.180 32.312 20.201 1.00 0.00 C ATOM 348 C GLY A 23 28.619 30.885 20.248 1.00 0.00 C ATOM 349 O GLY A 23 29.397 29.929 20.206 1.00 0.00 O ATOM 0 H GLY A 23 28.204 34.023 20.909 1.00 0.00 H new ATOM 0 HA2 GLY A 23 28.941 32.754 19.234 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.267 32.267 20.271 1.00 0.00 H new ATOM 353 N GLU A 24 27.294 30.748 20.370 1.00 0.00 N ATOM 354 CA GLU A 24 26.556 29.478 20.520 1.00 0.00 C ATOM 355 C GLU A 24 26.833 28.663 21.816 1.00 0.00 C ATOM 356 O GLU A 24 26.652 27.444 21.840 1.00 0.00 O ATOM 357 CB GLU A 24 26.591 28.647 19.222 1.00 0.00 C ATOM 358 CG GLU A 24 25.945 29.366 18.021 1.00 0.00 C ATOM 359 CD GLU A 24 25.817 28.458 16.789 1.00 0.00 C ATOM 360 OE1 GLU A 24 24.878 28.614 15.967 1.00 0.00 O ATOM 361 OE2 GLU A 24 26.673 27.566 16.583 1.00 0.00 O1- ATOM 0 H GLU A 24 26.672 31.556 20.367 1.00 0.00 H new ATOM 0 HA GLU A 24 25.521 29.778 20.683 1.00 0.00 H new ATOM 0 HB2 GLU A 24 27.626 28.408 18.980 1.00 0.00 H new ATOM 0 HB3 GLU A 24 26.076 27.701 19.390 1.00 0.00 H new ATOM 0 HG2 GLU A 24 24.957 29.726 18.307 1.00 0.00 H new ATOM 0 HG3 GLU A 24 26.541 30.241 17.763 1.00 0.00 H new ATOM 368 N GLU A 25 27.224 29.311 22.920 1.00 0.00 N ATOM 369 CA GLU A 25 27.252 28.727 24.280 1.00 0.00 C ATOM 370 C GLU A 25 26.926 29.801 25.346 1.00 0.00 C ATOM 371 O GLU A 25 27.303 30.966 25.209 1.00 0.00 O ATOM 372 CB GLU A 25 28.585 27.999 24.546 1.00 0.00 C ATOM 373 CG GLU A 25 28.725 27.343 25.933 1.00 0.00 C ATOM 374 CD GLU A 25 27.634 26.309 26.252 1.00 0.00 C ATOM 375 OE1 GLU A 25 27.868 25.089 26.086 1.00 0.00 O ATOM 376 OE2 GLU A 25 26.537 26.693 26.719 1.00 0.00 O1- ATOM 0 H GLU A 25 27.539 30.281 22.899 1.00 0.00 H new ATOM 0 HA GLU A 25 26.471 27.970 24.351 1.00 0.00 H new ATOM 0 HB2 GLU A 25 28.715 27.229 23.786 1.00 0.00 H new ATOM 0 HB3 GLU A 25 29.399 28.713 24.419 1.00 0.00 H new ATOM 0 HG2 GLU A 25 29.699 26.859 25.997 1.00 0.00 H new ATOM 0 HG3 GLU A 25 28.706 28.122 26.695 1.00 0.00 H new ATOM 383 N CYS A 26 26.201 29.440 26.405 1.00 0.00 N ATOM 384 CA CYS A 26 25.624 30.377 27.373 1.00 0.00 C ATOM 385 C CYS A 26 26.553 30.835 28.518 1.00 0.00 C ATOM 386 O CYS A 26 27.299 30.051 29.120 1.00 0.00 O ATOM 387 CB CYS A 26 24.355 29.758 27.959 1.00 0.00 C ATOM 388 SG CYS A 26 22.983 29.562 26.801 1.00 0.00 S ATOM 0 H CYS A 26 25.993 28.465 26.620 1.00 0.00 H new ATOM 0 HA CYS A 26 25.423 31.287 26.808 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.604 28.780 28.369 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.020 30.377 28.791 1.00 0.00 H new ATOM 393 N ALA A 27 26.373 32.094 28.920 1.00 0.00 N ATOM 394 CA ALA A 27 27.023 32.765 30.044 1.00 0.00 C ATOM 395 C ALA A 27 26.002 33.513 30.929 1.00 0.00 C ATOM 396 O ALA A 27 24.998 34.022 30.424 1.00 0.00 O ATOM 397 CB ALA A 27 28.094 33.700 29.471 1.00 0.00 C ATOM 0 H ALA A 27 25.724 32.713 28.434 1.00 0.00 H new ATOM 0 HA ALA A 27 27.492 32.033 30.701 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.599 34.218 30.286 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.821 33.117 28.905 1.00 0.00 H new ATOM 0 HB3 ALA A 27 27.624 34.431 28.813 1.00 0.00 H new ATOM 403 N CYS A 28 26.252 33.583 32.241 1.00 0.00 N ATOM 404 CA CYS A 28 25.426 34.345 33.183 1.00 0.00 C ATOM 405 C CYS A 28 25.961 35.778 33.361 1.00 0.00 C ATOM 406 O CYS A 28 27.178 35.989 33.452 1.00 0.00 O ATOM 407 CB CYS A 28 25.289 33.612 34.527 1.00 0.00 C ATOM 408 SG CYS A 28 24.544 31.951 34.492 1.00 0.00 S ATOM 0 H CYS A 28 27.040 33.108 32.682 1.00 0.00 H new ATOM 0 HA CYS A 28 24.425 34.425 32.759 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.282 33.529 34.970 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.694 34.236 35.194 1.00 0.00 H new ATOM 413 N VAL A 29 25.051 36.756 33.409 1.00 0.00 N ATOM 414 CA VAL A 29 25.310 38.211 33.353 1.00 0.00 C ATOM 415 C VAL A 29 24.277 38.999 34.191 1.00 0.00 C ATOM 416 O VAL A 29 23.157 38.520 34.378 1.00 0.00 O ATOM 417 CB VAL A 29 25.312 38.711 31.885 1.00 0.00 C ATOM 418 CG1 VAL A 29 26.415 38.063 31.038 1.00 0.00 C ATOM 419 CG2 VAL A 29 23.972 38.512 31.163 1.00 0.00 C ATOM 0 H VAL A 29 24.056 36.549 33.493 1.00 0.00 H new ATOM 0 HA VAL A 29 26.296 38.389 33.782 1.00 0.00 H new ATOM 0 HB VAL A 29 25.502 39.780 31.978 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.368 38.451 30.020 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.389 38.295 31.470 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.273 36.982 31.021 1.00 0.00 H new ATOM 0 HG21 VAL A 29 24.050 38.885 30.142 1.00 0.00 H new ATOM 0 HG22 VAL A 29 23.723 37.451 31.144 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.190 39.058 31.690 1.00 0.00 H new ATOM 429 N PRO A 30 24.598 40.198 34.715 1.00 0.00 N ATOM 430 CA PRO A 30 23.695 40.954 35.588 1.00 0.00 C ATOM 431 C PRO A 30 22.520 41.598 34.839 1.00 0.00 C ATOM 432 O PRO A 30 22.625 41.930 33.652 1.00 0.00 O ATOM 433 CB PRO A 30 24.565 42.029 36.244 1.00 0.00 C ATOM 434 CG PRO A 30 25.600 42.301 35.159 1.00 0.00 C ATOM 435 CD PRO A 30 25.861 40.912 34.585 1.00 0.00 C ATOM 0 HA PRO A 30 23.232 40.284 36.312 1.00 0.00 H new ATOM 0 HB2 PRO A 30 23.992 42.922 36.495 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.024 41.676 37.167 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.221 42.987 34.401 1.00 0.00 H new ATOM 0 HG3 PRO A 30 26.507 42.747 35.568 1.00 0.00 H new ATOM 0 HD2 PRO A 30 26.174 40.970 33.543 1.00 0.00 H new ATOM 0 HD3 PRO A 30 26.657 40.405 35.130 1.00 0.00 H new ATOM 443 N TYR A 31 21.433 41.849 35.579 1.00 0.00 N ATOM 444 CA TYR A 31 20.274 42.644 35.148 1.00 0.00 C ATOM 445 C TYR A 31 20.648 44.058 34.702 1.00 0.00 C ATOM 446 O TYR A 31 21.412 44.766 35.400 1.00 0.00 O ATOM 447 CB TYR A 31 19.216 42.687 36.268 1.00 0.00 C ATOM 448 CG TYR A 31 18.423 41.405 36.446 1.00 0.00 C ATOM 449 CD1 TYR A 31 17.335 41.143 35.590 1.00 0.00 C ATOM 450 CD2 TYR A 31 18.741 40.496 37.473 1.00 0.00 C ATOM 451 CE1 TYR A 31 16.584 39.961 35.744 1.00 0.00 C ATOM 452 CE2 TYR A 31 17.992 39.313 37.630 1.00 0.00 C ATOM 453 CZ TYR A 31 16.920 39.038 36.753 1.00 0.00 C ATOM 454 OH TYR A 31 16.200 37.898 36.883 1.00 0.00 O ATOM 455 OXT TYR A 31 20.094 44.498 33.672 1.00 0.00 O1- ATOM 0 H TYR A 31 21.332 41.492 36.529 1.00 0.00 H new ATOM 0 HA TYR A 31 19.857 42.148 34.271 1.00 0.00 H new ATOM 0 HB2 TYR A 31 19.713 42.923 37.209 1.00 0.00 H new ATOM 0 HB3 TYR A 31 18.521 43.501 36.061 1.00 0.00 H new ATOM 0 HD1 TYR A 31 17.076 41.849 34.815 1.00 0.00 H new ATOM 0 HD2 TYR A 31 19.562 40.706 38.143 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.750 39.763 35.087 1.00 0.00 H new ATOM 0 HE2 TYR A 31 18.237 38.618 38.419 1.00 0.00 H new ATOM 0 HH TYR A 31 16.559 37.367 37.624 1.00 0.00 H new