USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 231 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+ -143:sc= 0.022 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.701 K(o=0.7,f=-6!) USER MOD Single : A 13 SER OG : rot 79:sc= 0.762 USER MOD Single : A 16 SER OG : rot 180:sc= 0.00148 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -170:sc= 1.19 (180deg=1.11) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 32.704 15.273 6.384 1.00 0.00 N ATOM 2 CA GLY A 1 33.104 16.657 6.659 1.00 0.00 C ATOM 3 C GLY A 1 34.198 16.714 7.709 1.00 0.00 C ATOM 4 O GLY A 1 35.069 15.846 7.760 1.00 0.00 O ATOM 0 H1 GLY A 1 32.496 15.167 5.371 1.00 0.00 H new ATOM 0 H2 GLY A 1 33.477 14.629 6.648 1.00 0.00 H new ATOM 0 H3 GLY A 1 31.855 15.040 6.938 1.00 0.00 H new ATOM 0 HA2 GLY A 1 33.454 17.127 5.740 1.00 0.00 H new ATOM 0 HA3 GLY A 1 32.240 17.227 6.999 1.00 0.00 H new ATOM 10 N SER A 2 34.176 17.742 8.558 1.00 0.00 N ATOM 11 CA SER A 2 35.242 18.045 9.527 1.00 0.00 C ATOM 12 C SER A 2 34.998 17.531 10.949 1.00 0.00 C ATOM 13 O SER A 2 35.954 17.423 11.719 1.00 0.00 O ATOM 14 CB SER A 2 35.482 19.552 9.564 1.00 0.00 C ATOM 15 OG SER A 2 34.312 20.248 9.946 1.00 0.00 O ATOM 0 H SER A 2 33.402 18.405 8.596 1.00 0.00 H new ATOM 0 HA SER A 2 36.120 17.506 9.171 1.00 0.00 H new ATOM 0 HB2 SER A 2 36.287 19.777 10.264 1.00 0.00 H new ATOM 0 HB3 SER A 2 35.808 19.895 8.582 1.00 0.00 H new ATOM 0 HG SER A 2 34.495 21.211 9.963 1.00 0.00 H new ATOM 21 N ALA A 3 33.759 17.201 11.318 1.00 0.00 N ATOM 22 CA ALA A 3 33.394 16.707 12.646 1.00 0.00 C ATOM 23 C ALA A 3 32.550 15.425 12.575 1.00 0.00 C ATOM 24 O ALA A 3 31.611 15.310 11.781 1.00 0.00 O ATOM 25 CB ALA A 3 32.667 17.819 13.413 1.00 0.00 C ATOM 0 H ALA A 3 32.962 17.272 10.685 1.00 0.00 H new ATOM 0 HA ALA A 3 34.305 16.438 13.180 1.00 0.00 H new ATOM 0 HB1 ALA A 3 32.392 17.458 14.404 1.00 0.00 H new ATOM 0 HB2 ALA A 3 33.324 18.683 13.511 1.00 0.00 H new ATOM 0 HB3 ALA A 3 31.767 18.108 12.869 1.00 0.00 H new ATOM 31 N PHE A 4 32.812 14.490 13.487 1.00 0.00 N ATOM 32 CA PHE A 4 32.023 13.272 13.708 1.00 0.00 C ATOM 33 C PHE A 4 30.837 13.505 14.669 1.00 0.00 C ATOM 34 O PHE A 4 30.354 12.599 15.356 1.00 0.00 O ATOM 35 CB PHE A 4 32.972 12.145 14.143 1.00 0.00 C ATOM 36 CG PHE A 4 32.369 10.753 14.105 1.00 0.00 C ATOM 37 CD1 PHE A 4 32.015 10.171 12.876 1.00 0.00 C ATOM 38 CD2 PHE A 4 32.177 10.027 15.298 1.00 0.00 C ATOM 39 CE1 PHE A 4 31.460 8.878 12.837 1.00 0.00 C ATOM 40 CE2 PHE A 4 31.618 8.740 15.259 1.00 0.00 C ATOM 41 CZ PHE A 4 31.258 8.162 14.028 1.00 0.00 C ATOM 0 H PHE A 4 33.610 14.560 14.118 1.00 0.00 H new ATOM 0 HA PHE A 4 31.545 12.967 12.777 1.00 0.00 H new ATOM 0 HB2 PHE A 4 33.852 12.162 13.500 1.00 0.00 H new ATOM 0 HB3 PHE A 4 33.315 12.349 15.157 1.00 0.00 H new ATOM 0 HD1 PHE A 4 32.169 10.718 11.958 1.00 0.00 H new ATOM 0 HD2 PHE A 4 32.461 10.462 16.245 1.00 0.00 H new ATOM 0 HE1 PHE A 4 31.189 8.436 11.890 1.00 0.00 H new ATOM 0 HE2 PHE A 4 31.464 8.192 16.177 1.00 0.00 H new ATOM 0 HZ PHE A 4 30.828 7.172 13.999 1.00 0.00 H new ATOM 51 N CYS A 5 30.370 14.751 14.727 1.00 0.00 N ATOM 52 CA CYS A 5 29.226 15.196 15.513 1.00 0.00 C ATOM 53 C CYS A 5 28.537 16.401 14.852 1.00 0.00 C ATOM 54 O CYS A 5 29.170 17.431 14.589 1.00 0.00 O ATOM 55 CB CYS A 5 29.713 15.541 16.923 1.00 0.00 C ATOM 56 SG CYS A 5 28.386 15.896 18.095 1.00 0.00 S ATOM 0 H CYS A 5 30.801 15.512 14.202 1.00 0.00 H new ATOM 0 HA CYS A 5 28.484 14.399 15.568 1.00 0.00 H new ATOM 0 HB2 CYS A 5 30.307 14.710 17.304 1.00 0.00 H new ATOM 0 HB3 CYS A 5 30.374 16.406 16.866 1.00 0.00 H new ATOM 61 N ASN A 6 27.230 16.281 14.607 1.00 0.00 N ATOM 62 CA ASN A 6 26.400 17.345 14.043 1.00 0.00 C ATOM 63 C ASN A 6 25.820 18.224 15.163 1.00 0.00 C ATOM 64 O ASN A 6 25.220 17.700 16.105 1.00 0.00 O ATOM 65 CB ASN A 6 25.320 16.699 13.165 1.00 0.00 C ATOM 66 CG ASN A 6 24.460 17.747 12.492 1.00 0.00 C ATOM 67 OD1 ASN A 6 23.389 18.095 12.967 1.00 0.00 O ATOM 68 ND2 ASN A 6 24.918 18.303 11.402 1.00 0.00 N ATOM 0 H ASN A 6 26.710 15.425 14.799 1.00 0.00 H new ATOM 0 HA ASN A 6 26.993 18.011 13.417 1.00 0.00 H new ATOM 0 HB2 ASN A 6 25.791 16.071 12.409 1.00 0.00 H new ATOM 0 HB3 ASN A 6 24.694 16.048 13.775 1.00 0.00 H new ATOM 0 HD21 ASN A 6 24.380 19.036 10.938 1.00 0.00 H new ATOM 0 HD22 ASN A 6 25.813 18.005 11.015 1.00 0.00 H new ATOM 75 N LEU A 7 25.988 19.549 15.076 1.00 0.00 N ATOM 76 CA LEU A 7 25.584 20.459 16.155 1.00 0.00 C ATOM 77 C LEU A 7 24.073 20.729 16.147 1.00 0.00 C ATOM 78 O LEU A 7 23.460 20.800 17.212 1.00 0.00 O ATOM 79 CB LEU A 7 26.420 21.750 16.081 1.00 0.00 C ATOM 80 CG LEU A 7 26.291 22.663 17.319 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.842 22.008 18.592 1.00 0.00 C ATOM 82 CD2 LEU A 7 27.074 23.954 17.085 1.00 0.00 C ATOM 0 H LEU A 7 26.401 20.015 14.269 1.00 0.00 H new ATOM 0 HA LEU A 7 25.786 19.980 17.113 1.00 0.00 H new ATOM 0 HB2 LEU A 7 27.468 21.483 15.949 1.00 0.00 H new ATOM 0 HB3 LEU A 7 26.121 22.312 15.197 1.00 0.00 H new ATOM 0 HG LEU A 7 25.227 22.856 17.459 1.00 0.00 H new ATOM 0 HD11 LEU A 7 26.727 22.692 19.432 1.00 0.00 H new ATOM 0 HD12 LEU A 7 26.293 21.088 18.795 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.898 21.777 18.454 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.983 24.598 17.959 1.00 0.00 H new ATOM 0 HD22 LEU A 7 28.125 23.717 16.917 1.00 0.00 H new ATOM 0 HD23 LEU A 7 26.674 24.469 16.211 1.00 0.00 H new ATOM 94 N ALA A 8 23.439 20.774 14.971 1.00 0.00 N ATOM 95 CA ALA A 8 21.986 20.917 14.869 1.00 0.00 C ATOM 96 C ALA A 8 21.256 19.729 15.529 1.00 0.00 C ATOM 97 O ALA A 8 20.386 19.933 16.372 1.00 0.00 O ATOM 98 CB ALA A 8 21.600 21.109 13.399 1.00 0.00 C ATOM 0 H ALA A 8 23.915 20.713 14.071 1.00 0.00 H new ATOM 0 HA ALA A 8 21.667 21.802 15.420 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.518 21.216 13.318 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.083 22.005 13.010 1.00 0.00 H new ATOM 0 HB3 ALA A 8 21.923 20.243 12.822 1.00 0.00 H new ATOM 104 N ALA A 9 21.691 18.489 15.282 1.00 0.00 N ATOM 105 CA ALA A 9 21.179 17.288 15.958 1.00 0.00 C ATOM 106 C ALA A 9 21.419 17.277 17.489 1.00 0.00 C ATOM 107 O ALA A 9 20.797 16.490 18.216 1.00 0.00 O ATOM 108 CB ALA A 9 21.804 16.061 15.284 1.00 0.00 C ATOM 0 H ALA A 9 22.419 18.286 14.597 1.00 0.00 H new ATOM 0 HA ALA A 9 20.094 17.277 15.853 1.00 0.00 H new ATOM 0 HB1 ALA A 9 21.440 15.155 15.768 1.00 0.00 H new ATOM 0 HB2 ALA A 9 21.528 16.045 14.230 1.00 0.00 H new ATOM 0 HB3 ALA A 9 22.889 16.109 15.375 1.00 0.00 H new ATOM 114 N CYS A 10 22.289 18.158 17.993 1.00 0.00 N ATOM 115 CA CYS A 10 22.570 18.357 19.418 1.00 0.00 C ATOM 116 C CYS A 10 21.662 19.449 20.012 1.00 0.00 C ATOM 117 O CYS A 10 21.069 19.228 21.065 1.00 0.00 O ATOM 118 CB CYS A 10 24.072 18.624 19.612 1.00 0.00 C ATOM 119 SG CYS A 10 24.651 18.703 21.332 1.00 0.00 S ATOM 0 H CYS A 10 22.838 18.776 17.396 1.00 0.00 H new ATOM 0 HA CYS A 10 22.333 17.451 19.976 1.00 0.00 H new ATOM 0 HB2 CYS A 10 24.629 17.841 19.097 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.320 19.566 19.123 1.00 0.00 H new ATOM 124 N GLU A 11 21.399 20.553 19.302 1.00 0.00 N ATOM 125 CA GLU A 11 20.298 21.474 19.650 1.00 0.00 C ATOM 126 C GLU A 11 18.944 20.739 19.675 1.00 0.00 C ATOM 127 O GLU A 11 18.176 20.874 20.627 1.00 0.00 O ATOM 128 CB GLU A 11 20.210 22.645 18.659 1.00 0.00 C ATOM 129 CG GLU A 11 21.398 23.608 18.690 1.00 0.00 C ATOM 130 CD GLU A 11 21.331 24.511 19.924 1.00 0.00 C ATOM 131 OE1 GLU A 11 20.640 25.556 19.888 1.00 0.00 O ATOM 132 OE2 GLU A 11 21.992 24.208 20.938 1.00 0.00 O ATOM 0 H GLU A 11 21.933 20.835 18.480 1.00 0.00 H new ATOM 0 HA GLU A 11 20.517 21.863 20.644 1.00 0.00 H new ATOM 0 HB2 GLU A 11 20.114 22.242 17.651 1.00 0.00 H new ATOM 0 HB3 GLU A 11 19.300 23.208 18.865 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.330 23.043 18.697 1.00 0.00 H new ATOM 0 HG3 GLU A 11 21.402 24.218 17.787 1.00 0.00 H new ATOM 139 N LEU A 12 18.682 19.854 18.708 1.00 0.00 N ATOM 140 CA LEU A 12 17.492 18.993 18.695 1.00 0.00 C ATOM 141 C LEU A 12 17.417 18.022 19.894 1.00 0.00 C ATOM 142 O LEU A 12 16.328 17.554 20.230 1.00 0.00 O ATOM 143 CB LEU A 12 17.433 18.236 17.358 1.00 0.00 C ATOM 144 CG LEU A 12 17.195 19.116 16.116 1.00 0.00 C ATOM 145 CD1 LEU A 12 17.166 18.246 14.859 1.00 0.00 C ATOM 146 CD2 LEU A 12 15.868 19.870 16.193 1.00 0.00 C ATOM 0 H LEU A 12 19.294 19.713 17.905 1.00 0.00 H new ATOM 0 HA LEU A 12 16.619 19.638 18.797 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.369 17.693 17.225 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.638 17.492 17.415 1.00 0.00 H new ATOM 0 HG LEU A 12 18.012 19.837 16.078 1.00 0.00 H new ATOM 0 HD11 LEU A 12 16.997 18.875 13.985 1.00 0.00 H new ATOM 0 HD12 LEU A 12 18.119 17.727 14.754 1.00 0.00 H new ATOM 0 HD13 LEU A 12 16.361 17.515 14.941 1.00 0.00 H new ATOM 0 HD21 LEU A 12 15.742 20.477 15.297 1.00 0.00 H new ATOM 0 HD22 LEU A 12 15.048 19.156 16.266 1.00 0.00 H new ATOM 0 HD23 LEU A 12 15.867 20.515 17.072 1.00 0.00 H new ATOM 158 N SER A 13 18.525 17.803 20.612 1.00 0.00 N ATOM 159 CA SER A 13 18.575 17.029 21.865 1.00 0.00 C ATOM 160 C SER A 13 18.538 17.902 23.138 1.00 0.00 C ATOM 161 O SER A 13 18.058 17.443 24.172 1.00 0.00 O ATOM 162 CB SER A 13 19.824 16.138 21.872 1.00 0.00 C ATOM 163 OG SER A 13 19.888 15.351 20.690 1.00 0.00 O ATOM 0 H SER A 13 19.436 18.167 20.333 1.00 0.00 H new ATOM 0 HA SER A 13 17.672 16.420 21.890 1.00 0.00 H new ATOM 0 HB2 SER A 13 20.718 16.757 21.951 1.00 0.00 H new ATOM 0 HB3 SER A 13 19.808 15.488 22.747 1.00 0.00 H new ATOM 0 HG SER A 13 20.217 15.901 19.948 1.00 0.00 H new ATOM 169 N CYS A 14 19.009 19.153 23.068 1.00 0.00 N ATOM 170 CA CYS A 14 19.209 20.049 24.219 1.00 0.00 C ATOM 171 C CYS A 14 18.207 21.223 24.304 1.00 0.00 C ATOM 172 O CYS A 14 17.703 21.538 25.381 1.00 0.00 O ATOM 173 CB CYS A 14 20.649 20.585 24.140 1.00 0.00 C ATOM 174 SG CYS A 14 21.981 19.370 24.371 1.00 0.00 S ATOM 0 H CYS A 14 19.270 19.585 22.182 1.00 0.00 H new ATOM 0 HA CYS A 14 19.032 19.468 25.124 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.784 21.058 23.167 1.00 0.00 H new ATOM 0 HB3 CYS A 14 20.764 21.365 24.893 1.00 0.00 H new ATOM 179 N ARG A 15 17.894 21.893 23.187 1.00 0.00 N ATOM 180 CA ARG A 15 17.203 23.199 23.138 1.00 0.00 C ATOM 181 C ARG A 15 15.801 23.194 23.760 1.00 0.00 C ATOM 182 O ARG A 15 15.404 24.188 24.371 1.00 0.00 O ATOM 183 CB ARG A 15 17.182 23.667 21.669 1.00 0.00 C ATOM 184 CG ARG A 15 16.619 25.076 21.425 1.00 0.00 C ATOM 185 CD ARG A 15 17.292 26.180 22.251 1.00 0.00 C ATOM 186 NE ARG A 15 18.737 26.282 21.995 1.00 0.00 N ATOM 187 CZ ARG A 15 19.574 27.128 22.555 1.00 0.00 C ATOM 188 NH1 ARG A 15 19.242 27.979 23.479 1.00 0.00 N ATOM 189 NH2 ARG A 15 20.806 27.141 22.165 1.00 0.00 N ATOM 0 H ARG A 15 18.120 21.534 22.260 1.00 0.00 H new ATOM 0 HA ARG A 15 17.758 23.903 23.758 1.00 0.00 H new ATOM 0 HB2 ARG A 15 18.200 23.631 21.281 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.594 22.956 21.089 1.00 0.00 H new ATOM 0 HG2 ARG A 15 16.722 25.317 20.367 1.00 0.00 H new ATOM 0 HG3 ARG A 15 15.552 25.071 21.648 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.819 27.136 22.025 1.00 0.00 H new ATOM 0 HD3 ARG A 15 17.128 25.986 23.311 1.00 0.00 H new ATOM 0 HE ARG A 15 19.129 25.631 21.315 1.00 0.00 H new ATOM 0 HH11 ARG A 15 18.279 28.019 23.813 1.00 0.00 H new ATOM 0 HH12 ARG A 15 19.944 28.607 23.870 1.00 0.00 H new ATOM 0 HH21 ARG A 15 21.116 26.501 21.433 1.00 0.00 H new ATOM 0 HH22 ARG A 15 21.468 27.791 22.589 1.00 0.00 H new ATOM 203 N SER A 16 15.091 22.070 23.691 1.00 0.00 N ATOM 204 CA SER A 16 13.788 21.839 24.345 1.00 0.00 C ATOM 205 C SER A 16 13.828 21.926 25.883 1.00 0.00 C ATOM 206 O SER A 16 12.794 22.171 26.517 1.00 0.00 O ATOM 207 CB SER A 16 13.239 20.470 23.918 1.00 0.00 C ATOM 208 OG SER A 16 14.219 19.458 24.084 1.00 0.00 O ATOM 0 H SER A 16 15.412 21.260 23.160 1.00 0.00 H new ATOM 0 HA SER A 16 13.133 22.646 24.016 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.356 20.227 24.509 1.00 0.00 H new ATOM 0 HB3 SER A 16 12.924 20.509 22.875 1.00 0.00 H new ATOM 0 HG SER A 16 13.847 18.594 23.808 1.00 0.00 H new ATOM 214 N LEU A 17 15.013 21.788 26.492 1.00 0.00 N ATOM 215 CA LEU A 17 15.260 21.922 27.936 1.00 0.00 C ATOM 216 C LEU A 17 15.625 23.364 28.348 1.00 0.00 C ATOM 217 O LEU A 17 15.778 23.645 29.538 1.00 0.00 O ATOM 218 CB LEU A 17 16.381 20.952 28.375 1.00 0.00 C ATOM 219 CG LEU A 17 16.352 19.533 27.783 1.00 0.00 C ATOM 220 CD1 LEU A 17 17.515 18.710 28.338 1.00 0.00 C ATOM 221 CD2 LEU A 17 15.049 18.792 28.087 1.00 0.00 C ATOM 0 H LEU A 17 15.863 21.571 25.971 1.00 0.00 H new ATOM 0 HA LEU A 17 14.328 21.669 28.442 1.00 0.00 H new ATOM 0 HB2 LEU A 17 17.339 21.405 28.120 1.00 0.00 H new ATOM 0 HB3 LEU A 17 16.348 20.866 29.461 1.00 0.00 H new ATOM 0 HG LEU A 17 16.435 19.647 26.702 1.00 0.00 H new ATOM 0 HD11 LEU A 17 17.486 17.707 27.913 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.458 19.189 28.074 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.431 18.647 29.423 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.085 17.796 27.645 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.923 18.705 29.166 1.00 0.00 H new ATOM 0 HD23 LEU A 17 14.209 19.345 27.667 1.00 0.00 H new ATOM 233 N GLY A 18 15.796 24.276 27.387 1.00 0.00 N ATOM 234 CA GLY A 18 16.175 25.671 27.635 1.00 0.00 C ATOM 235 C GLY A 18 17.680 25.917 27.833 1.00 0.00 C ATOM 236 O GLY A 18 18.049 27.027 28.213 1.00 0.00 O ATOM 0 H GLY A 18 15.673 24.062 26.397 1.00 0.00 H new ATOM 0 HA2 GLY A 18 15.831 26.278 26.798 1.00 0.00 H new ATOM 0 HA3 GLY A 18 15.646 26.022 28.521 1.00 0.00 H new ATOM 240 N LEU A 19 18.543 24.930 27.559 1.00 0.00 N ATOM 241 CA LEU A 19 20.008 25.101 27.510 1.00 0.00 C ATOM 242 C LEU A 19 20.589 24.871 26.097 1.00 0.00 C ATOM 243 O LEU A 19 19.901 24.415 25.182 1.00 0.00 O ATOM 244 CB LEU A 19 20.724 24.306 28.640 1.00 0.00 C ATOM 245 CG LEU A 19 20.497 22.786 28.803 1.00 0.00 C ATOM 246 CD1 LEU A 19 19.394 22.497 29.824 1.00 0.00 C ATOM 247 CD2 LEU A 19 20.164 22.074 27.500 1.00 0.00 C ATOM 0 H LEU A 19 18.243 23.975 27.362 1.00 0.00 H new ATOM 0 HA LEU A 19 20.220 26.149 27.720 1.00 0.00 H new ATOM 0 HB2 LEU A 19 21.795 24.458 28.509 1.00 0.00 H new ATOM 0 HB3 LEU A 19 20.449 24.774 29.585 1.00 0.00 H new ATOM 0 HG LEU A 19 21.450 22.393 29.157 1.00 0.00 H new ATOM 0 HD11 LEU A 19 19.257 21.420 29.917 1.00 0.00 H new ATOM 0 HD12 LEU A 19 19.676 22.912 30.792 1.00 0.00 H new ATOM 0 HD13 LEU A 19 18.462 22.954 29.492 1.00 0.00 H new ATOM 0 HD21 LEU A 19 20.018 21.011 27.693 1.00 0.00 H new ATOM 0 HD22 LEU A 19 19.251 22.495 27.078 1.00 0.00 H new ATOM 0 HD23 LEU A 19 20.984 22.205 26.794 1.00 0.00 H new ATOM 259 N LEU A 20 21.873 25.199 25.930 1.00 0.00 N ATOM 260 CA LEU A 20 22.628 25.132 24.676 1.00 0.00 C ATOM 261 C LEU A 20 23.232 23.732 24.484 1.00 0.00 C ATOM 262 O LEU A 20 23.834 23.183 25.415 1.00 0.00 O ATOM 263 CB LEU A 20 23.702 26.243 24.731 1.00 0.00 C ATOM 264 CG LEU A 20 24.733 26.276 23.590 1.00 0.00 C ATOM 265 CD1 LEU A 20 24.125 26.757 22.277 1.00 0.00 C ATOM 266 CD2 LEU A 20 25.884 27.221 23.936 1.00 0.00 C ATOM 0 H LEU A 20 22.443 25.536 26.706 1.00 0.00 H new ATOM 0 HA LEU A 20 21.983 25.297 23.813 1.00 0.00 H new ATOM 0 HB2 LEU A 20 23.192 27.206 24.754 1.00 0.00 H new ATOM 0 HB3 LEU A 20 24.242 26.145 25.673 1.00 0.00 H new ATOM 0 HG LEU A 20 25.088 25.252 23.470 1.00 0.00 H new ATOM 0 HD11 LEU A 20 24.891 26.763 21.502 1.00 0.00 H new ATOM 0 HD12 LEU A 20 23.317 26.087 21.983 1.00 0.00 H new ATOM 0 HD13 LEU A 20 23.731 27.765 22.406 1.00 0.00 H new ATOM 0 HD21 LEU A 20 26.604 27.232 23.118 1.00 0.00 H new ATOM 0 HD22 LEU A 20 25.495 28.227 24.090 1.00 0.00 H new ATOM 0 HD23 LEU A 20 26.375 26.878 24.847 1.00 0.00 H new ATOM 278 N GLY A 21 23.119 23.171 23.277 1.00 0.00 N ATOM 279 CA GLY A 21 23.862 21.974 22.878 1.00 0.00 C ATOM 280 C GLY A 21 25.331 22.273 22.558 1.00 0.00 C ATOM 281 O GLY A 21 25.640 23.205 21.819 1.00 0.00 O ATOM 0 H GLY A 21 22.507 23.536 22.547 1.00 0.00 H new ATOM 0 HA2 GLY A 21 23.811 21.235 23.678 1.00 0.00 H new ATOM 0 HA3 GLY A 21 23.386 21.530 22.004 1.00 0.00 H new ATOM 285 N LYS A 22 26.237 21.460 23.096 1.00 0.00 N ATOM 286 CA LYS A 22 27.689 21.490 22.822 1.00 0.00 C ATOM 287 C LYS A 22 28.184 20.060 22.585 1.00 0.00 C ATOM 288 O LYS A 22 27.604 19.133 23.150 1.00 0.00 O ATOM 289 CB LYS A 22 28.384 22.197 24.003 1.00 0.00 C ATOM 290 CG LYS A 22 29.832 22.625 23.733 1.00 0.00 C ATOM 291 CD LYS A 22 30.381 23.419 24.931 1.00 0.00 C ATOM 292 CE LYS A 22 31.814 23.895 24.668 1.00 0.00 C ATOM 293 NZ LYS A 22 32.340 24.689 25.803 1.00 0.00 N ATOM 0 H LYS A 22 25.980 20.731 23.761 1.00 0.00 H new ATOM 0 HA LYS A 22 27.926 22.052 21.918 1.00 0.00 H new ATOM 0 HB2 LYS A 22 27.803 23.079 24.273 1.00 0.00 H new ATOM 0 HB3 LYS A 22 28.371 21.531 24.866 1.00 0.00 H new ATOM 0 HG2 LYS A 22 30.452 21.746 23.554 1.00 0.00 H new ATOM 0 HG3 LYS A 22 29.877 23.235 22.831 1.00 0.00 H new ATOM 0 HD2 LYS A 22 29.739 24.278 25.127 1.00 0.00 H new ATOM 0 HD3 LYS A 22 30.360 22.795 25.825 1.00 0.00 H new ATOM 0 HE2 LYS A 22 32.459 23.033 24.496 1.00 0.00 H new ATOM 0 HE3 LYS A 22 31.837 24.497 23.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 33.311 24.995 25.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 31.738 25.524 25.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 32.340 24.106 26.664 1.00 0.00 H new ATOM 307 N CYS A 23 29.209 19.842 21.756 1.00 0.00 N ATOM 308 CA CYS A 23 29.695 18.488 21.453 1.00 0.00 C ATOM 309 C CYS A 23 31.197 18.317 21.725 1.00 0.00 C ATOM 310 O CYS A 23 32.039 19.004 21.135 1.00 0.00 O ATOM 311 CB CYS A 23 29.278 18.075 20.039 1.00 0.00 C ATOM 312 SG CYS A 23 29.413 16.287 19.797 1.00 0.00 S ATOM 0 H CYS A 23 29.721 20.586 21.281 1.00 0.00 H new ATOM 0 HA CYS A 23 29.215 17.796 22.145 1.00 0.00 H new ATOM 0 HB2 CYS A 23 28.251 18.391 19.856 1.00 0.00 H new ATOM 0 HB3 CYS A 23 29.904 18.589 19.310 1.00 0.00 H new ATOM 317 N ILE A 24 31.527 17.401 22.641 1.00 0.00 N ATOM 318 CA ILE A 24 32.856 17.240 23.249 1.00 0.00 C ATOM 319 C ILE A 24 33.205 15.752 23.324 1.00 0.00 C ATOM 320 O ILE A 24 32.400 14.942 23.781 1.00 0.00 O ATOM 321 CB ILE A 24 32.897 17.904 24.650 1.00 0.00 C ATOM 322 CG1 ILE A 24 32.604 19.423 24.555 1.00 0.00 C ATOM 323 CG2 ILE A 24 34.262 17.644 25.309 1.00 0.00 C ATOM 324 CD1 ILE A 24 32.599 20.166 25.897 1.00 0.00 C ATOM 0 H ILE A 24 30.851 16.724 22.994 1.00 0.00 H new ATOM 0 HA ILE A 24 33.602 17.739 22.630 1.00 0.00 H new ATOM 0 HB ILE A 24 32.119 17.461 25.271 1.00 0.00 H new ATOM 0 HG12 ILE A 24 33.349 19.882 23.905 1.00 0.00 H new ATOM 0 HG13 ILE A 24 31.635 19.562 24.076 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.286 18.112 26.293 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.417 16.570 25.414 1.00 0.00 H new ATOM 0 HG23 ILE A 24 35.052 18.065 24.687 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.385 21.221 25.728 1.00 0.00 H new ATOM 0 HD12 ILE A 24 31.834 19.740 26.546 1.00 0.00 H new ATOM 0 HD13 ILE A 24 33.575 20.065 26.372 1.00 0.00 H new ATOM 336 N GLY A 25 34.412 15.376 22.886 1.00 0.00 N ATOM 337 CA GLY A 25 34.816 13.970 22.805 1.00 0.00 C ATOM 338 C GLY A 25 33.942 13.165 21.838 1.00 0.00 C ATOM 339 O GLY A 25 33.676 11.990 22.092 1.00 0.00 O ATOM 0 H GLY A 25 35.130 16.033 22.580 1.00 0.00 H new ATOM 0 HA2 GLY A 25 35.856 13.912 22.484 1.00 0.00 H new ATOM 0 HA3 GLY A 25 34.763 13.522 23.797 1.00 0.00 H new ATOM 343 N GLU A 26 33.474 13.806 20.763 1.00 0.00 N ATOM 344 CA GLU A 26 32.524 13.281 19.765 1.00 0.00 C ATOM 345 C GLU A 26 31.110 12.946 20.299 1.00 0.00 C ATOM 346 O GLU A 26 30.331 12.288 19.605 1.00 0.00 O ATOM 347 CB GLU A 26 33.185 12.149 18.946 1.00 0.00 C ATOM 348 CG GLU A 26 34.378 12.661 18.124 1.00 0.00 C ATOM 349 CD GLU A 26 35.351 11.563 17.679 1.00 0.00 C ATOM 350 OE1 GLU A 26 34.942 10.424 17.358 1.00 0.00 O ATOM 351 OE2 GLU A 26 36.576 11.827 17.635 1.00 0.00 O ATOM 0 H GLU A 26 33.762 14.761 20.549 1.00 0.00 H new ATOM 0 HA GLU A 26 32.304 14.103 19.083 1.00 0.00 H new ATOM 0 HB2 GLU A 26 33.520 11.361 19.620 1.00 0.00 H new ATOM 0 HB3 GLU A 26 32.447 11.705 18.278 1.00 0.00 H new ATOM 0 HG2 GLU A 26 34.002 13.177 17.241 1.00 0.00 H new ATOM 0 HG3 GLU A 26 34.923 13.397 18.715 1.00 0.00 H new ATOM 358 N GLU A 27 30.737 13.414 21.499 1.00 0.00 N ATOM 359 CA GLU A 27 29.409 13.213 22.108 1.00 0.00 C ATOM 360 C GLU A 27 28.732 14.539 22.515 1.00 0.00 C ATOM 361 O GLU A 27 29.359 15.437 23.085 1.00 0.00 O ATOM 362 CB GLU A 27 29.541 12.253 23.302 1.00 0.00 C ATOM 363 CG GLU A 27 28.193 11.891 23.944 1.00 0.00 C ATOM 364 CD GLU A 27 28.323 10.757 24.967 1.00 0.00 C ATOM 365 OE1 GLU A 27 28.381 9.570 24.570 1.00 0.00 O ATOM 366 OE2 GLU A 27 28.306 11.014 26.193 1.00 0.00 O ATOM 0 H GLU A 27 31.366 13.958 22.090 1.00 0.00 H new ATOM 0 HA GLU A 27 28.754 12.769 21.358 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.035 11.339 22.971 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.184 12.708 24.056 1.00 0.00 H new ATOM 0 HG2 GLU A 27 27.777 12.772 24.432 1.00 0.00 H new ATOM 0 HG3 GLU A 27 27.489 11.596 23.165 1.00 0.00 H new ATOM 373 N CYS A 28 27.435 14.662 22.221 1.00 0.00 N ATOM 374 CA CYS A 28 26.592 15.800 22.580 1.00 0.00 C ATOM 375 C CYS A 28 26.324 15.821 24.096 1.00 0.00 C ATOM 376 O CYS A 28 25.797 14.861 24.676 1.00 0.00 O ATOM 377 CB CYS A 28 25.296 15.725 21.765 1.00 0.00 C ATOM 378 SG CYS A 28 24.022 16.954 22.171 1.00 0.00 S ATOM 0 H CYS A 28 26.926 13.943 21.707 1.00 0.00 H new ATOM 0 HA CYS A 28 27.100 16.735 22.342 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.548 15.829 20.710 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.867 14.731 21.894 1.00 0.00 H new ATOM 383 N LYS A 29 26.722 16.930 24.720 1.00 0.00 N ATOM 384 CA LYS A 29 26.706 17.223 26.162 1.00 0.00 C ATOM 385 C LYS A 29 26.271 18.676 26.360 1.00 0.00 C ATOM 386 O LYS A 29 27.045 19.602 26.104 1.00 0.00 O ATOM 387 CB LYS A 29 28.130 17.026 26.716 1.00 0.00 C ATOM 388 CG LYS A 29 28.600 15.562 26.757 1.00 0.00 C ATOM 389 CD LYS A 29 30.115 15.424 26.582 1.00 0.00 C ATOM 390 CE LYS A 29 30.508 13.946 26.693 1.00 0.00 C ATOM 391 NZ LYS A 29 31.914 13.722 26.290 1.00 0.00 N ATOM 0 H LYS A 29 27.096 17.716 24.189 1.00 0.00 H new ATOM 0 HA LYS A 29 26.015 16.561 26.684 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.827 17.601 26.106 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.174 17.437 27.724 1.00 0.00 H new ATOM 0 HG2 LYS A 29 28.306 15.116 27.707 1.00 0.00 H new ATOM 0 HG3 LYS A 29 28.095 15.000 25.972 1.00 0.00 H new ATOM 0 HD2 LYS A 29 30.418 15.820 25.613 1.00 0.00 H new ATOM 0 HD3 LYS A 29 30.635 16.008 27.342 1.00 0.00 H new ATOM 0 HE2 LYS A 29 30.365 13.608 27.719 1.00 0.00 H new ATOM 0 HE3 LYS A 29 29.849 13.346 26.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 32.095 12.701 26.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 32.087 14.173 25.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 32.549 14.134 27.003 1.00 0.00 H new ATOM 405 N CYS A 30 25.041 18.901 26.810 1.00 0.00 N ATOM 406 CA CYS A 30 24.484 20.243 26.942 1.00 0.00 C ATOM 407 C CYS A 30 25.187 21.028 28.063 1.00 0.00 C ATOM 408 O CYS A 30 25.756 20.444 28.994 1.00 0.00 O ATOM 409 CB CYS A 30 22.972 20.196 27.181 1.00 0.00 C ATOM 410 SG CYS A 30 21.979 18.910 26.357 1.00 0.00 S ATOM 0 H CYS A 30 24.402 18.158 27.094 1.00 0.00 H new ATOM 0 HA CYS A 30 24.660 20.765 26.001 1.00 0.00 H new ATOM 0 HB2 CYS A 30 22.813 20.095 28.255 1.00 0.00 H new ATOM 0 HB3 CYS A 30 22.564 21.163 26.888 1.00 0.00 H new ATOM 415 N VAL A 31 25.155 22.357 28.000 1.00 0.00 N ATOM 416 CA VAL A 31 25.795 23.207 29.023 1.00 0.00 C ATOM 417 C VAL A 31 24.933 23.311 30.297 1.00 0.00 C ATOM 418 O VAL A 31 23.709 23.163 30.220 1.00 0.00 O ATOM 419 CB VAL A 31 26.181 24.590 28.465 1.00 0.00 C ATOM 420 CG1 VAL A 31 26.974 24.447 27.156 1.00 0.00 C ATOM 421 CG2 VAL A 31 24.963 25.488 28.245 1.00 0.00 C ATOM 0 H VAL A 31 24.694 22.877 27.253 1.00 0.00 H new ATOM 0 HA VAL A 31 26.726 22.719 29.310 1.00 0.00 H new ATOM 0 HB VAL A 31 26.810 25.068 29.215 1.00 0.00 H new ATOM 0 HG11 VAL A 31 27.236 25.436 26.780 1.00 0.00 H new ATOM 0 HG12 VAL A 31 27.884 23.877 27.342 1.00 0.00 H new ATOM 0 HG13 VAL A 31 26.365 23.927 26.417 1.00 0.00 H new ATOM 0 HG21 VAL A 31 25.287 26.451 27.851 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.286 25.015 27.534 1.00 0.00 H new ATOM 0 HG23 VAL A 31 24.446 25.639 29.193 1.00 0.00 H new ATOM 431 N PRO A 32 25.522 23.577 31.476 1.00 0.00 N ATOM 432 CA PRO A 32 24.773 23.892 32.688 1.00 0.00 C ATOM 433 C PRO A 32 24.408 25.389 32.696 1.00 0.00 C ATOM 434 O PRO A 32 25.304 26.240 32.733 1.00 0.00 O ATOM 435 CB PRO A 32 25.718 23.473 33.818 1.00 0.00 C ATOM 436 CG PRO A 32 27.117 23.739 33.258 1.00 0.00 C ATOM 437 CD PRO A 32 26.953 23.504 31.755 1.00 0.00 C ATOM 0 HA PRO A 32 23.817 23.376 32.782 1.00 0.00 H new ATOM 0 HB2 PRO A 32 25.536 24.051 34.724 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.586 22.423 34.078 1.00 0.00 H new ATOM 0 HG2 PRO A 32 27.448 24.756 33.471 1.00 0.00 H new ATOM 0 HG3 PRO A 32 27.857 23.066 33.691 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.498 24.255 31.183 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.355 22.532 31.469 1.00 0.00 H new ATOM 445 N TYR A 33 23.113 25.730 32.649 1.00 0.00 N ATOM 446 CA TYR A 33 22.617 27.099 32.399 1.00 0.00 C ATOM 447 C TYR A 33 21.755 27.677 33.526 1.00 0.00 C ATOM 448 O TYR A 33 22.245 28.613 34.194 1.00 0.00 O ATOM 449 CB TYR A 33 21.920 27.170 31.030 1.00 0.00 C ATOM 450 CG TYR A 33 21.600 28.586 30.586 1.00 0.00 C ATOM 451 CD1 TYR A 33 22.647 29.502 30.356 1.00 0.00 C ATOM 452 CD2 TYR A 33 20.264 29.001 30.422 1.00 0.00 C ATOM 453 CE1 TYR A 33 22.362 30.829 29.980 1.00 0.00 C ATOM 454 CE2 TYR A 33 19.976 30.327 30.042 1.00 0.00 C ATOM 455 CZ TYR A 33 21.023 31.246 29.825 1.00 0.00 C ATOM 456 OH TYR A 33 20.742 32.522 29.468 1.00 0.00 O ATOM 457 OXT TYR A 33 20.592 27.255 33.729 1.00 0.00 O ATOM 0 H TYR A 33 22.363 25.052 32.786 1.00 0.00 H new ATOM 0 HA TYR A 33 23.493 27.747 32.380 1.00 0.00 H new ATOM 0 HB2 TYR A 33 22.557 26.698 30.282 1.00 0.00 H new ATOM 0 HB3 TYR A 33 20.996 26.593 31.071 1.00 0.00 H new ATOM 0 HD1 TYR A 33 23.673 29.184 30.469 1.00 0.00 H new ATOM 0 HD2 TYR A 33 19.458 28.301 30.588 1.00 0.00 H new ATOM 0 HE1 TYR A 33 23.168 31.527 29.810 1.00 0.00 H new ATOM 0 HE2 TYR A 33 18.950 30.640 29.917 1.00 0.00 H new ATOM 0 HH TYR A 33 19.771 32.638 29.405 1.00 0.00 H new TER 467 TYR A 33