USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 209 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 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 170:sc=-0.00927 (180deg=-0.131) USER MOD Single : A 10 HIS : no HD1:sc= -0.417 X(o=-0.42,f=-0.0024) USER MOD Single : A 12 LYS NZ :NH3+ 158:sc= -1.04! (180deg=-2.68!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0209 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= -1.5 USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 5 3.471 3.080 0.308 1.00 0.00 N ATOM 59 CA TYR A 5 3.725 1.888 1.114 1.00 0.00 C ATOM 60 C TYR A 5 3.144 0.646 0.455 1.00 0.00 C ATOM 61 O TYR A 5 2.200 0.732 -0.332 1.00 0.00 O ATOM 62 CB TYR A 5 3.110 2.023 2.513 1.00 0.00 C ATOM 63 CG TYR A 5 3.853 2.938 3.461 1.00 0.00 C ATOM 64 CD1 TYR A 5 3.856 4.315 3.284 1.00 0.00 C ATOM 65 CD2 TYR A 5 4.541 2.415 4.547 1.00 0.00 C ATOM 66 CE1 TYR A 5 4.527 5.145 4.160 1.00 0.00 C ATOM 67 CE2 TYR A 5 5.213 3.238 5.430 1.00 0.00 C ATOM 68 CZ TYR A 5 5.203 4.602 5.232 1.00 0.00 C ATOM 69 OH TYR A 5 5.872 5.425 6.108 1.00 0.00 O ATOM 0 HA TYR A 5 4.807 1.789 1.196 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.088 2.388 2.409 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.051 1.032 2.963 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.325 4.744 2.447 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.551 1.347 4.704 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.522 6.214 4.006 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.743 2.815 6.271 1.00 0.00 H new ATOM 0 HH TYR A 5 6.295 4.884 6.807 1.00 0.00 H new ATOM 79 N CYS A 6 3.686 -0.508 0.810 1.00 0.00 N ATOM 80 CA CYS A 6 3.196 -1.776 0.296 1.00 0.00 C ATOM 81 C CYS A 6 2.325 -2.442 1.344 1.00 0.00 C ATOM 82 O CYS A 6 2.671 -2.476 2.524 1.00 0.00 O ATOM 83 CB CYS A 6 4.343 -2.713 -0.081 1.00 0.00 C ATOM 84 SG CYS A 6 5.251 -2.230 -1.580 1.00 0.00 S ATOM 0 H CYS A 6 4.471 -0.592 1.456 1.00 0.00 H new ATOM 0 HA CYS A 6 2.617 -1.573 -0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.044 -2.762 0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.943 -3.717 -0.222 1.00 0.00 H new ATOM 89 N ARG A 7 1.199 -2.973 0.914 1.00 0.00 N ATOM 90 CA ARG A 7 0.279 -3.648 1.827 1.00 0.00 C ATOM 91 C ARG A 7 -0.159 -4.980 1.258 1.00 0.00 C ATOM 92 O ARG A 7 -0.119 -5.192 0.050 1.00 0.00 O ATOM 93 CB ARG A 7 -0.945 -2.787 2.127 1.00 0.00 C ATOM 94 CG ARG A 7 -0.658 -1.601 3.028 1.00 0.00 C ATOM 95 CD ARG A 7 -1.741 -0.544 2.896 1.00 0.00 C ATOM 96 NE ARG A 7 -1.202 0.745 2.460 1.00 0.00 N ATOM 97 CZ ARG A 7 -0.474 0.929 1.355 1.00 0.00 C ATOM 98 NH1 ARG A 7 -0.275 -0.070 0.503 1.00 0.00 N ATOM 99 NH2 ARG A 7 0.027 2.127 1.092 1.00 0.00 N ATOM 0 H ARG A 7 0.893 -2.954 -0.059 1.00 0.00 H new ATOM 0 HA ARG A 7 0.815 -3.817 2.761 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.361 -2.424 1.187 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.709 -3.409 2.594 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.594 -1.934 4.064 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.310 -1.170 2.771 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.492 -0.882 2.182 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.245 -0.420 3.855 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.396 1.561 3.041 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.679 -0.988 0.690 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.282 0.080 -0.338 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.144 2.903 1.732 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.584 2.273 0.250 1.00 0.00 H new ATOM 113 N LYS A 8 -0.563 -5.875 2.141 1.00 0.00 N ATOM 114 CA LYS A 8 -1.002 -7.200 1.742 1.00 0.00 C ATOM 115 C LYS A 8 -2.447 -7.188 1.261 1.00 0.00 C ATOM 116 O LYS A 8 -3.343 -6.697 1.953 1.00 0.00 O ATOM 117 CB LYS A 8 -0.873 -8.184 2.911 1.00 0.00 C ATOM 118 CG LYS A 8 0.530 -8.307 3.475 1.00 0.00 C ATOM 119 CD LYS A 8 0.564 -9.257 4.664 1.00 0.00 C ATOM 120 CE LYS A 8 1.975 -9.442 5.201 1.00 0.00 C ATOM 121 NZ LYS A 8 2.571 -8.158 5.667 1.00 0.00 N ATOM 0 H LYS A 8 -0.596 -5.706 3.146 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.361 -7.518 0.920 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.546 -7.871 3.709 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.206 -9.168 2.580 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.206 -8.667 2.699 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.889 -7.324 3.781 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.078 -8.871 5.456 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.158 -10.224 4.368 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.958 -10.154 6.026 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.605 -9.872 4.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.457 -8.351 6.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.769 -7.549 4.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.904 -7.676 6.303 1.00 0.00 H new ATOM 135 N GLY A 9 -2.667 -7.764 0.090 1.00 0.00 N ATOM 136 CA GLY A 9 -4.002 -7.867 -0.472 1.00 0.00 C ATOM 137 C GLY A 9 -4.572 -6.578 -1.035 1.00 0.00 C ATOM 138 O GLY A 9 -5.117 -6.578 -2.136 1.00 0.00 O ATOM 0 H GLY A 9 -1.933 -8.169 -0.491 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.987 -8.615 -1.265 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.676 -8.235 0.301 1.00 0.00 H new ATOM 142 N HIS A 10 -4.484 -5.491 -0.284 1.00 0.00 N ATOM 143 CA HIS A 10 -5.040 -4.215 -0.738 1.00 0.00 C ATOM 144 C HIS A 10 -4.575 -3.040 0.115 1.00 0.00 C ATOM 145 O HIS A 10 -4.029 -3.221 1.204 1.00 0.00 O ATOM 146 CB HIS A 10 -6.580 -4.266 -0.746 1.00 0.00 C ATOM 147 CG HIS A 10 -7.214 -4.614 0.576 1.00 0.00 C ATOM 148 ND1 HIS A 10 -8.577 -4.754 0.739 1.00 0.00 N ATOM 149 CD2 HIS A 10 -6.670 -4.855 1.797 1.00 0.00 C ATOM 150 CE1 HIS A 10 -8.842 -5.064 1.996 1.00 0.00 C ATOM 151 NE2 HIS A 10 -7.703 -5.130 2.658 1.00 0.00 N ATOM 0 H HIS A 10 -4.039 -5.461 0.633 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.671 -4.058 -1.752 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.959 -3.296 -1.069 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.900 -4.997 -1.489 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.619 -4.834 2.045 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.824 -5.234 2.411 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.606 -5.350 3.649 1.00 0.00 H new ATOM 160 N CYS A 11 -4.807 -1.841 -0.400 1.00 0.00 N ATOM 161 CA CYS A 11 -4.438 -0.605 0.278 1.00 0.00 C ATOM 162 C CYS A 11 -5.399 -0.294 1.417 1.00 0.00 C ATOM 163 O CYS A 11 -6.532 -0.785 1.447 1.00 0.00 O ATOM 164 CB CYS A 11 -4.475 0.567 -0.704 1.00 0.00 C ATOM 165 SG CYS A 11 -3.906 0.152 -2.382 1.00 0.00 S ATOM 0 H CYS A 11 -5.258 -1.697 -1.303 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.432 -0.740 0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.495 0.946 -0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.857 1.375 -0.312 1.00 0.00 H new ATOM 170 N LYS A 12 -4.956 0.566 2.317 1.00 0.00 N ATOM 171 CA LYS A 12 -5.780 1.011 3.424 1.00 0.00 C ATOM 172 C LYS A 12 -6.629 2.173 2.922 1.00 0.00 C ATOM 173 O LYS A 12 -6.194 2.903 2.027 1.00 0.00 O ATOM 174 CB LYS A 12 -4.892 1.412 4.617 1.00 0.00 C ATOM 175 CG LYS A 12 -5.630 2.074 5.775 1.00 0.00 C ATOM 176 CD LYS A 12 -5.545 3.598 5.715 1.00 0.00 C ATOM 177 CE LYS A 12 -4.260 4.136 6.336 1.00 0.00 C ATOM 178 NZ LYS A 12 -3.036 3.726 5.591 1.00 0.00 N ATOM 0 H LYS A 12 -4.021 0.973 2.301 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.434 0.214 3.778 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.386 0.521 4.990 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.118 2.093 4.262 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.676 1.769 5.759 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.210 1.725 6.719 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.606 3.921 4.676 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.403 4.027 6.233 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.309 5.224 6.372 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.186 3.786 7.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.262 4.387 5.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.760 2.765 5.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.231 3.740 4.569 1.00 0.00 H new ATOM 192 N ARG A 13 -7.837 2.323 3.461 1.00 0.00 N ATOM 193 CA ARG A 13 -8.748 3.391 3.037 1.00 0.00 C ATOM 194 C ARG A 13 -8.035 4.738 2.952 1.00 0.00 C ATOM 195 O ARG A 13 -7.629 5.304 3.966 1.00 0.00 O ATOM 196 CB ARG A 13 -9.933 3.492 4.005 1.00 0.00 C ATOM 197 CG ARG A 13 -10.861 2.289 3.968 1.00 0.00 C ATOM 198 CD ARG A 13 -11.555 2.162 2.619 1.00 0.00 C ATOM 199 NE ARG A 13 -12.491 1.035 2.576 1.00 0.00 N ATOM 200 CZ ARG A 13 -13.636 0.974 3.264 1.00 0.00 C ATOM 201 NH1 ARG A 13 -14.024 1.997 4.023 1.00 0.00 N ATOM 202 NH2 ARG A 13 -14.403 -0.109 3.178 1.00 0.00 N ATOM 0 H ARG A 13 -8.211 1.719 4.193 1.00 0.00 H new ATOM 0 HA ARG A 13 -9.111 3.138 2.041 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.552 3.614 5.019 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.506 4.389 3.770 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.292 1.382 4.172 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.609 2.380 4.756 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -12.092 3.085 2.401 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.805 2.038 1.838 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.253 0.242 1.980 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.446 2.836 4.083 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.899 1.942 4.544 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -14.117 -0.891 2.588 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -15.277 -0.158 3.702 1.00 0.00 H new ATOM 216 N GLY A 14 -7.877 5.237 1.731 1.00 0.00 N ATOM 217 CA GLY A 14 -7.207 6.504 1.531 1.00 0.00 C ATOM 218 C GLY A 14 -6.026 6.399 0.587 1.00 0.00 C ATOM 219 O GLY A 14 -5.642 7.384 -0.050 1.00 0.00 O ATOM 0 H GLY A 14 -8.202 4.784 0.877 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.919 7.228 1.136 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.865 6.885 2.493 1.00 0.00 H new ATOM 223 N GLU A 15 -5.431 5.214 0.504 1.00 0.00 N ATOM 224 CA GLU A 15 -4.280 5.006 -0.353 1.00 0.00 C ATOM 225 C GLU A 15 -4.687 4.426 -1.703 1.00 0.00 C ATOM 226 O GLU A 15 -5.454 3.468 -1.786 1.00 0.00 O ATOM 227 CB GLU A 15 -3.276 4.109 0.365 1.00 0.00 C ATOM 228 CG GLU A 15 -2.715 4.767 1.614 1.00 0.00 C ATOM 229 CD GLU A 15 -2.099 3.785 2.579 1.00 0.00 C ATOM 230 OE1 GLU A 15 -2.826 2.923 3.108 1.00 0.00 O ATOM 231 OE2 GLU A 15 -0.882 3.867 2.822 1.00 0.00 O ATOM 0 H GLU A 15 -5.730 4.387 1.021 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.810 5.968 -0.558 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.758 3.170 0.636 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.459 3.864 -0.314 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.963 5.501 1.323 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.513 5.311 2.120 1.00 0.00 H new ATOM 238 N ARG A 16 -4.162 5.031 -2.756 1.00 0.00 N ATOM 239 CA ARG A 16 -4.446 4.608 -4.120 1.00 0.00 C ATOM 240 C ARG A 16 -3.356 3.666 -4.618 1.00 0.00 C ATOM 241 O ARG A 16 -2.173 3.918 -4.404 1.00 0.00 O ATOM 242 CB ARG A 16 -4.538 5.829 -5.038 1.00 0.00 C ATOM 243 CG ARG A 16 -4.939 5.511 -6.474 1.00 0.00 C ATOM 244 CD ARG A 16 -6.447 5.345 -6.622 1.00 0.00 C ATOM 245 NE ARG A 16 -6.963 4.127 -5.985 1.00 0.00 N ATOM 246 CZ ARG A 16 -6.795 2.893 -6.469 1.00 0.00 C ATOM 247 NH1 ARG A 16 -6.099 2.695 -7.585 1.00 0.00 N ATOM 248 NH2 ARG A 16 -7.320 1.855 -5.826 1.00 0.00 N ATOM 0 H ARG A 16 -3.528 5.828 -2.691 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.400 4.080 -4.131 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.261 6.529 -4.619 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.572 6.335 -5.047 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.596 6.310 -7.132 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.440 4.597 -6.796 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.945 6.212 -6.189 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.701 5.328 -7.682 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.485 4.230 -5.115 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.689 3.488 -8.078 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.975 1.750 -7.948 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.849 2.002 -4.966 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.194 0.911 -6.192 1.00 0.00 H new ATOM 262 N VAL A 17 -3.754 2.587 -5.280 1.00 0.00 N ATOM 263 CA VAL A 17 -2.796 1.623 -5.808 1.00 0.00 C ATOM 264 C VAL A 17 -1.919 2.267 -6.871 1.00 0.00 C ATOM 265 O VAL A 17 -2.420 2.793 -7.865 1.00 0.00 O ATOM 266 CB VAL A 17 -3.490 0.391 -6.437 1.00 0.00 C ATOM 267 CG1 VAL A 17 -2.472 -0.693 -6.759 1.00 0.00 C ATOM 268 CG2 VAL A 17 -4.583 -0.151 -5.533 1.00 0.00 C ATOM 0 H VAL A 17 -4.731 2.357 -5.464 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.193 1.294 -4.961 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.958 0.713 -7.367 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.981 -1.550 -7.200 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.737 -0.304 -7.464 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.968 -1.002 -5.843 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.050 -1.016 -6.005 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.151 -0.448 -4.578 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.334 0.621 -5.367 1.00 0.00 H new ATOM 278 N ARG A 18 -0.620 2.205 -6.652 1.00 0.00 N ATOM 279 CA ARG A 18 0.348 2.754 -7.581 1.00 0.00 C ATOM 280 C ARG A 18 0.851 1.636 -8.479 1.00 0.00 C ATOM 281 O ARG A 18 1.150 1.841 -9.653 1.00 0.00 O ATOM 282 CB ARG A 18 1.503 3.411 -6.808 1.00 0.00 C ATOM 283 CG ARG A 18 2.522 4.142 -7.677 1.00 0.00 C ATOM 284 CD ARG A 18 3.593 3.203 -8.206 1.00 0.00 C ATOM 285 NE ARG A 18 4.617 3.908 -8.978 1.00 0.00 N ATOM 286 CZ ARG A 18 5.638 3.303 -9.583 1.00 0.00 C ATOM 287 NH1 ARG A 18 5.763 1.981 -9.518 1.00 0.00 N ATOM 288 NH2 ARG A 18 6.534 4.020 -10.255 1.00 0.00 N ATOM 0 H ARG A 18 -0.206 1.773 -5.826 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.116 3.523 -8.199 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.086 4.117 -6.090 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.021 2.642 -6.234 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.011 4.618 -8.514 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.991 4.937 -7.096 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.064 2.685 -7.371 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.128 2.442 -8.833 1.00 0.00 H new ATOM 0 HE ARG A 18 4.545 4.922 -9.058 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.077 1.428 -9.004 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.545 1.519 -9.982 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.440 5.034 -10.308 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.315 3.556 -10.718 1.00 0.00 H new ATOM 302 N GLY A 19 0.939 0.448 -7.903 1.00 0.00 N ATOM 303 CA GLY A 19 1.399 -0.704 -8.641 1.00 0.00 C ATOM 304 C GLY A 19 1.562 -1.910 -7.746 1.00 0.00 C ATOM 305 O GLY A 19 1.372 -1.818 -6.539 1.00 0.00 O ATOM 0 H GLY A 19 0.697 0.262 -6.930 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.690 -0.934 -9.436 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.351 -0.474 -9.119 1.00 0.00 H new ATOM 309 N THR A 20 1.912 -3.036 -8.332 1.00 0.00 N ATOM 310 CA THR A 20 2.106 -4.262 -7.579 1.00 0.00 C ATOM 311 C THR A 20 3.443 -4.242 -6.841 1.00 0.00 C ATOM 312 O THR A 20 4.443 -3.765 -7.375 1.00 0.00 O ATOM 313 CB THR A 20 2.055 -5.487 -8.504 1.00 0.00 C ATOM 314 OG1 THR A 20 2.806 -5.222 -9.696 1.00 0.00 O ATOM 315 CG2 THR A 20 0.618 -5.836 -8.865 1.00 0.00 C ATOM 0 H THR A 20 2.069 -3.130 -9.335 1.00 0.00 H new ATOM 0 HA THR A 20 1.297 -4.330 -6.851 1.00 0.00 H new ATOM 0 HB THR A 20 2.491 -6.336 -7.978 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.774 -6.005 -10.284 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.609 -6.707 -9.521 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.059 -6.060 -7.957 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.156 -4.992 -9.377 1.00 0.00 H new ATOM 323 N CYS A 21 3.456 -4.766 -5.625 1.00 0.00 N ATOM 324 CA CYS A 21 4.678 -4.815 -4.832 1.00 0.00 C ATOM 325 C CYS A 21 5.320 -6.181 -4.983 1.00 0.00 C ATOM 326 O CYS A 21 6.530 -6.310 -5.160 1.00 0.00 O ATOM 327 CB CYS A 21 4.378 -4.550 -3.356 1.00 0.00 C ATOM 328 SG CYS A 21 5.823 -4.005 -2.383 1.00 0.00 S ATOM 0 H CYS A 21 2.637 -5.163 -5.165 1.00 0.00 H new ATOM 0 HA CYS A 21 5.359 -4.043 -5.190 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.600 -3.790 -3.286 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.976 -5.460 -2.910 1.00 0.00 H new ATOM 333 N GLY A 22 4.482 -7.196 -4.917 1.00 0.00 N ATOM 334 CA GLY A 22 4.941 -8.557 -5.049 1.00 0.00 C ATOM 335 C GLY A 22 3.810 -9.537 -4.849 1.00 0.00 C ATOM 336 O GLY A 22 2.638 -9.176 -5.002 1.00 0.00 O ATOM 0 H GLY A 22 3.477 -7.100 -4.772 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.380 -8.701 -6.036 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.727 -8.751 -4.319 1.00 0.00 H new ATOM 340 N ILE A 23 4.154 -10.768 -4.497 1.00 0.00 N ATOM 341 CA ILE A 23 3.159 -11.805 -4.273 1.00 0.00 C ATOM 342 C ILE A 23 2.237 -11.433 -3.115 1.00 0.00 C ATOM 343 O ILE A 23 2.619 -11.538 -1.954 1.00 0.00 O ATOM 344 CB ILE A 23 3.827 -13.171 -3.984 1.00 0.00 C ATOM 345 CG1 ILE A 23 4.779 -13.553 -5.124 1.00 0.00 C ATOM 346 CG2 ILE A 23 2.776 -14.255 -3.781 1.00 0.00 C ATOM 347 CD1 ILE A 23 4.105 -13.669 -6.477 1.00 0.00 C ATOM 0 H ILE A 23 5.118 -11.073 -4.360 1.00 0.00 H new ATOM 0 HA ILE A 23 2.569 -11.891 -5.186 1.00 0.00 H new ATOM 0 HB ILE A 23 4.405 -13.081 -3.064 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.572 -12.807 -5.187 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.254 -14.504 -4.884 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.269 -15.206 -3.579 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.139 -13.990 -2.937 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.168 -14.345 -4.681 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.845 -13.942 -7.230 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.331 -14.436 -6.434 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.654 -12.713 -6.742 1.00 0.00 H new ATOM 359 N ARG A 24 1.025 -10.994 -3.466 1.00 0.00 N ATOM 360 CA ARG A 24 0.000 -10.587 -2.496 1.00 0.00 C ATOM 361 C ARG A 24 0.305 -9.233 -1.856 1.00 0.00 C ATOM 362 O ARG A 24 -0.204 -8.936 -0.775 1.00 0.00 O ATOM 363 CB ARG A 24 -0.191 -11.639 -1.391 1.00 0.00 C ATOM 364 CG ARG A 24 -1.206 -12.725 -1.725 1.00 0.00 C ATOM 365 CD ARG A 24 -0.734 -13.624 -2.856 1.00 0.00 C ATOM 366 NE ARG A 24 -1.727 -14.645 -3.196 1.00 0.00 N ATOM 367 CZ ARG A 24 -1.553 -15.579 -4.133 1.00 0.00 C ATOM 368 NH1 ARG A 24 -0.415 -15.633 -4.820 1.00 0.00 N ATOM 369 NH2 ARG A 24 -2.516 -16.463 -4.380 1.00 0.00 N ATOM 0 H ARG A 24 0.724 -10.910 -4.437 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.925 -10.497 -3.066 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.770 -12.109 -1.183 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.504 -11.135 -0.477 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.394 -13.329 -0.838 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.153 -12.262 -2.002 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.521 -13.018 -3.736 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.200 -14.108 -2.569 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.609 -14.642 -2.683 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.327 -14.959 -4.631 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.285 -16.348 -5.536 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.389 -16.427 -3.853 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.382 -17.176 -5.096 1.00 0.00 H new ATOM 383 N PHE A 25 1.105 -8.394 -2.512 1.00 0.00 N ATOM 384 CA PHE A 25 1.412 -7.086 -1.960 1.00 0.00 C ATOM 385 C PHE A 25 1.202 -6.016 -3.004 1.00 0.00 C ATOM 386 O PHE A 25 1.649 -6.145 -4.145 1.00 0.00 O ATOM 387 CB PHE A 25 2.847 -7.008 -1.429 1.00 0.00 C ATOM 388 CG PHE A 25 3.086 -7.821 -0.189 1.00 0.00 C ATOM 389 CD1 PHE A 25 3.009 -9.200 -0.220 1.00 0.00 C ATOM 390 CD2 PHE A 25 3.376 -7.200 1.014 1.00 0.00 C ATOM 391 CE1 PHE A 25 3.213 -9.948 0.918 1.00 0.00 C ATOM 392 CE2 PHE A 25 3.579 -7.942 2.159 1.00 0.00 C ATOM 393 CZ PHE A 25 3.496 -9.321 2.108 1.00 0.00 C ATOM 0 H PHE A 25 1.543 -8.596 -3.411 1.00 0.00 H new ATOM 0 HA PHE A 25 0.734 -6.923 -1.122 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.530 -7.344 -2.209 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.090 -5.966 -1.220 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.785 -9.699 -1.151 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.444 -6.123 1.056 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.151 -11.025 0.876 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.802 -7.447 3.093 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.653 -9.905 3.003 1.00 0.00 H new ATOM 403 N LEU A 26 0.528 -4.962 -2.603 1.00 0.00 N ATOM 404 CA LEU A 26 0.259 -3.848 -3.489 1.00 0.00 C ATOM 405 C LEU A 26 0.933 -2.593 -2.969 1.00 0.00 C ATOM 406 O LEU A 26 0.848 -2.266 -1.781 1.00 0.00 O ATOM 407 CB LEU A 26 -1.243 -3.599 -3.631 1.00 0.00 C ATOM 408 CG LEU A 26 -2.064 -4.782 -4.150 1.00 0.00 C ATOM 409 CD1 LEU A 26 -3.539 -4.415 -4.206 1.00 0.00 C ATOM 410 CD2 LEU A 26 -1.573 -5.214 -5.524 1.00 0.00 C ATOM 0 H LEU A 26 0.153 -4.851 -1.661 1.00 0.00 H new ATOM 0 HA LEU A 26 0.660 -4.100 -4.471 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.638 -3.305 -2.658 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.391 -2.754 -4.304 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.937 -5.618 -3.462 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.112 -5.265 -4.577 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.887 -4.151 -3.207 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.677 -3.565 -4.874 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.169 -6.056 -5.875 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.671 -4.383 -6.223 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.527 -5.512 -5.459 1.00 0.00 H new ATOM 422 N TYR A 27 1.576 -1.889 -3.870 1.00 0.00 N ATOM 423 CA TYR A 27 2.250 -0.652 -3.551 1.00 0.00 C ATOM 424 C TYR A 27 1.258 0.476 -3.769 1.00 0.00 C ATOM 425 O TYR A 27 0.830 0.729 -4.900 1.00 0.00 O ATOM 426 CB TYR A 27 3.473 -0.490 -4.455 1.00 0.00 C ATOM 427 CG TYR A 27 4.423 0.624 -4.068 1.00 0.00 C ATOM 428 CD1 TYR A 27 4.864 0.770 -2.761 1.00 0.00 C ATOM 429 CD2 TYR A 27 4.896 1.513 -5.023 1.00 0.00 C ATOM 430 CE1 TYR A 27 5.747 1.772 -2.413 1.00 0.00 C ATOM 431 CE2 TYR A 27 5.782 2.516 -4.686 1.00 0.00 C ATOM 432 CZ TYR A 27 6.205 2.642 -3.381 1.00 0.00 C ATOM 433 OH TYR A 27 7.082 3.642 -3.039 1.00 0.00 O ATOM 0 H TYR A 27 1.647 -2.159 -4.851 1.00 0.00 H new ATOM 0 HA TYR A 27 2.597 -0.644 -2.518 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.025 -1.430 -4.462 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.130 -0.314 -5.474 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.510 0.088 -2.002 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.565 1.418 -6.047 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.077 1.874 -1.390 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.142 3.199 -5.442 1.00 0.00 H new ATOM 0 HH TYR A 27 7.308 4.166 -3.836 1.00 0.00 H new ATOM 443 N CYS A 28 0.855 1.106 -2.689 1.00 0.00 N ATOM 444 CA CYS A 28 -0.138 2.169 -2.760 1.00 0.00 C ATOM 445 C CYS A 28 0.380 3.487 -2.214 1.00 0.00 C ATOM 446 O CYS A 28 1.137 3.519 -1.239 1.00 0.00 O ATOM 447 CB CYS A 28 -1.389 1.772 -1.982 1.00 0.00 C ATOM 448 SG CYS A 28 -1.892 0.038 -2.215 1.00 0.00 S ATOM 0 H CYS A 28 1.196 0.905 -1.749 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.372 2.309 -3.815 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.215 1.949 -0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.212 2.421 -2.282 1.00 0.00 H new ATOM 453 N CYS A 29 -0.065 4.567 -2.836 1.00 0.00 N ATOM 454 CA CYS A 29 0.302 5.912 -2.427 1.00 0.00 C ATOM 455 C CYS A 29 -0.931 6.633 -1.891 1.00 0.00 C ATOM 456 O CYS A 29 -1.969 6.669 -2.552 1.00 0.00 O ATOM 457 CB CYS A 29 0.879 6.689 -3.613 1.00 0.00 C ATOM 458 SG CYS A 29 2.214 5.818 -4.495 1.00 0.00 S ATOM 0 H CYS A 29 -0.692 4.535 -3.640 1.00 0.00 H new ATOM 0 HA CYS A 29 1.060 5.852 -1.646 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.075 6.907 -4.316 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.258 7.647 -3.256 1.00 0.00 H new ATOM 0 HG CYS A 29 2.634 6.553 -5.481 1.00 0.00 H new ATOM 463 N PRO A 30 -0.845 7.209 -0.682 1.00 0.00 N ATOM 464 CA PRO A 30 -1.968 7.923 -0.065 1.00 0.00 C ATOM 465 C PRO A 30 -2.396 9.130 -0.888 1.00 0.00 C ATOM 466 O PRO A 30 -1.556 9.821 -1.472 1.00 0.00 O ATOM 467 CB PRO A 30 -1.421 8.372 1.292 1.00 0.00 C ATOM 468 CG PRO A 30 -0.242 7.494 1.537 1.00 0.00 C ATOM 469 CD PRO A 30 0.339 7.206 0.185 1.00 0.00 C ATOM 0 HA PRO A 30 -2.854 7.292 0.013 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.134 9.423 1.275 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.169 8.258 2.077 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.487 7.988 2.179 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.538 6.573 2.040 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.062 7.964 -0.115 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.855 6.246 0.162 1.00 0.00 H new