USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 213 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 26 MET CE :methyl 180:sc= -0.0472 (180deg=0) USER MOD Set 1.2: A 28 TYR OH : rot -33:sc= 1.2 USER MOD Single : A 10 SER OG : rot 150:sc= -2.1! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 38:sc= -0.68 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -4.56! C(o=-4.6!,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 49 N CYS A 5 2.157 -3.902 -6.782 1.00 1.00 N ATOM 50 CA CYS A 5 2.595 -2.695 -6.092 1.00 1.00 C ATOM 51 C CYS A 5 1.418 -1.763 -5.824 1.00 1.00 C ATOM 52 O CYS A 5 0.268 -2.106 -6.096 1.00 1.00 O ATOM 53 CB CYS A 5 3.656 -1.966 -6.918 1.00 1.00 C ATOM 54 SG CYS A 5 5.127 -2.975 -7.294 1.00 1.00 S ATOM 0 HA CYS A 5 3.027 -2.991 -5.136 1.00 1.00 H new ATOM 0 HB2 CYS A 5 3.207 -1.633 -7.854 1.00 1.00 H new ATOM 0 HB3 CYS A 5 3.970 -1.072 -6.379 1.00 1.00 H new ATOM 59 N LEU A 6 1.715 -0.583 -5.290 1.00 1.00 N ATOM 60 CA LEU A 6 0.680 0.398 -4.986 1.00 1.00 C ATOM 61 C LEU A 6 1.271 1.805 -4.894 1.00 1.00 C ATOM 62 O LEU A 6 1.822 2.186 -3.862 1.00 1.00 O ATOM 63 CB LEU A 6 -0.019 0.040 -3.673 1.00 1.00 C ATOM 64 CG LEU A 6 -1.306 -0.771 -3.829 1.00 1.00 C ATOM 65 CD1 LEU A 6 -1.023 -2.258 -3.682 1.00 1.00 C ATOM 66 CD2 LEU A 6 -2.347 -0.323 -2.814 1.00 1.00 C ATOM 0 H LEU A 6 2.662 -0.283 -5.059 1.00 1.00 H new ATOM 0 HA LEU A 6 -0.049 0.383 -5.796 1.00 1.00 H new ATOM 0 HB2 LEU A 6 0.676 -0.524 -3.051 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -0.250 0.961 -3.138 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.703 -0.594 -4.829 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -1.951 -2.818 -3.796 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -0.314 -2.571 -4.448 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -0.601 -2.452 -2.696 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -3.256 -0.912 -2.941 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -1.958 -0.468 -1.806 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -2.574 0.732 -2.967 1.00 1.00 H new ATOM 78 N PRO A 7 1.163 2.600 -5.974 1.00 1.00 N ATOM 79 CA PRO A 7 1.689 3.969 -5.999 1.00 1.00 C ATOM 80 C PRO A 7 1.014 4.864 -4.971 1.00 1.00 C ATOM 81 O PRO A 7 0.049 4.465 -4.319 1.00 1.00 O ATOM 82 CB PRO A 7 1.381 4.458 -7.418 1.00 1.00 C ATOM 83 CG PRO A 7 0.296 3.564 -7.912 1.00 1.00 C ATOM 84 CD PRO A 7 0.520 2.235 -7.249 1.00 1.00 C ATOM 0 HA PRO A 7 2.750 3.996 -5.752 1.00 1.00 H new ATOM 0 HB2 PRO A 7 1.062 5.500 -7.415 1.00 1.00 H new ATOM 0 HB3 PRO A 7 2.263 4.397 -8.056 1.00 1.00 H new ATOM 0 HG2 PRO A 7 -0.685 3.965 -7.660 1.00 1.00 H new ATOM 0 HG3 PRO A 7 0.332 3.470 -8.997 1.00 1.00 H new ATOM 0 HD2 PRO A 7 -0.417 1.701 -7.089 1.00 1.00 H new ATOM 0 HD3 PRO A 7 1.157 1.587 -7.851 1.00 1.00 H new ATOM 92 N ARG A 8 1.539 6.071 -4.827 1.00 1.00 N ATOM 93 CA ARG A 8 1.011 7.024 -3.879 1.00 1.00 C ATOM 94 C ARG A 8 -0.370 7.512 -4.306 1.00 1.00 C ATOM 95 O ARG A 8 -0.514 8.611 -4.842 1.00 1.00 O ATOM 96 CB ARG A 8 1.963 8.213 -3.733 1.00 1.00 C ATOM 97 CG ARG A 8 3.240 7.879 -2.979 1.00 1.00 C ATOM 98 CD ARG A 8 3.719 9.057 -2.146 1.00 1.00 C ATOM 99 NE ARG A 8 5.090 8.874 -1.676 1.00 1.00 N ATOM 100 CZ ARG A 8 6.166 9.077 -2.433 1.00 1.00 C ATOM 101 NH1 ARG A 8 6.035 9.468 -3.694 1.00 1.00 N ATOM 102 NH2 ARG A 8 7.377 8.887 -1.927 1.00 1.00 N ATOM 0 H ARG A 8 2.338 6.410 -5.363 1.00 1.00 H new ATOM 0 HA ARG A 8 0.916 6.523 -2.915 1.00 1.00 H new ATOM 0 HB2 ARG A 8 2.223 8.584 -4.724 1.00 1.00 H new ATOM 0 HB3 ARG A 8 1.446 9.021 -3.215 1.00 1.00 H new ATOM 0 HG2 ARG A 8 3.067 7.020 -2.331 1.00 1.00 H new ATOM 0 HG3 ARG A 8 4.018 7.593 -3.687 1.00 1.00 H new ATOM 0 HD2 ARG A 8 3.658 9.969 -2.740 1.00 1.00 H new ATOM 0 HD3 ARG A 8 3.057 9.189 -1.290 1.00 1.00 H new ATOM 0 HE ARG A 8 5.231 8.573 -0.712 1.00 1.00 H new ATOM 0 HH11 ARG A 8 5.106 9.615 -4.089 1.00 1.00 H new ATOM 0 HH12 ARG A 8 6.863 9.622 -4.269 1.00 1.00 H new ATOM 0 HH21 ARG A 8 7.483 8.586 -0.958 1.00 1.00 H new ATOM 0 HH22 ARG A 8 8.202 9.042 -2.506 1.00 1.00 H new ATOM 116 N GLY A 9 -1.381 6.684 -4.065 1.00 1.00 N ATOM 117 CA GLY A 9 -2.739 7.043 -4.429 1.00 1.00 C ATOM 118 C GLY A 9 -3.744 5.971 -4.058 1.00 1.00 C ATOM 119 O GLY A 9 -4.875 6.275 -3.679 1.00 1.00 O ATOM 0 H GLY A 9 -1.284 5.770 -3.624 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -3.009 7.976 -3.935 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -2.787 7.225 -5.503 1.00 1.00 H new ATOM 123 N SER A 10 -3.329 4.714 -4.166 1.00 1.00 N ATOM 124 CA SER A 10 -4.199 3.591 -3.838 1.00 1.00 C ATOM 125 C SER A 10 -4.377 3.464 -2.328 1.00 1.00 C ATOM 126 O SER A 10 -3.414 3.571 -1.569 1.00 1.00 O ATOM 127 CB SER A 10 -3.627 2.292 -4.408 1.00 1.00 C ATOM 128 OG SER A 10 -4.356 1.167 -3.946 1.00 1.00 O ATOM 0 H SER A 10 -2.395 4.447 -4.478 1.00 1.00 H new ATOM 0 HA SER A 10 -5.175 3.776 -4.286 1.00 1.00 H new ATOM 0 HB2 SER A 10 -3.656 2.325 -5.497 1.00 1.00 H new ATOM 0 HB3 SER A 10 -2.580 2.194 -4.120 1.00 1.00 H new ATOM 0 HG SER A 10 -4.329 0.459 -4.623 1.00 1.00 H new ATOM 134 N LYS A 11 -5.614 3.239 -1.900 1.00 1.00 N ATOM 135 CA LYS A 11 -5.920 3.102 -0.485 1.00 1.00 C ATOM 136 C LYS A 11 -5.351 1.804 0.077 1.00 1.00 C ATOM 137 O LYS A 11 -4.845 0.962 -0.666 1.00 1.00 O ATOM 138 CB LYS A 11 -7.433 3.149 -0.261 1.00 1.00 C ATOM 139 CG LYS A 11 -8.202 2.133 -1.090 1.00 1.00 C ATOM 140 CD LYS A 11 -8.802 2.768 -2.334 1.00 1.00 C ATOM 141 CE LYS A 11 -10.275 3.090 -2.139 1.00 1.00 C ATOM 142 NZ LYS A 11 -10.471 4.393 -1.446 1.00 1.00 N ATOM 0 H LYS A 11 -6.422 3.148 -2.516 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.455 3.936 0.041 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.641 2.976 0.795 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -7.796 4.149 -0.498 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -7.536 1.320 -1.380 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -8.996 1.694 -0.485 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -8.258 3.681 -2.577 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -8.685 2.092 -3.181 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -10.772 3.116 -3.109 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -10.747 2.296 -1.560 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -11.488 4.576 -1.332 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -10.018 4.360 -0.510 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -10.043 5.154 -2.011 1.00 1.00 H new ATOM 156 N CYS A 12 -5.437 1.649 1.394 1.00 1.00 N ATOM 157 CA CYS A 12 -4.931 0.453 2.058 1.00 1.00 C ATOM 158 C CYS A 12 -5.838 0.044 3.215 1.00 1.00 C ATOM 159 O CYS A 12 -5.388 -0.581 4.175 1.00 1.00 O ATOM 160 CB CYS A 12 -3.512 0.693 2.575 1.00 1.00 C ATOM 161 SG CYS A 12 -2.275 0.956 1.264 1.00 1.00 S ATOM 0 H CYS A 12 -5.852 2.337 2.023 1.00 1.00 H new ATOM 0 HA CYS A 12 -4.916 -0.355 1.327 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -3.519 1.562 3.232 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -3.208 -0.161 3.180 1.00 1.00 H new ATOM 166 N LEU A 13 -7.115 0.399 3.121 1.00 1.00 N ATOM 167 CA LEU A 13 -8.076 0.064 4.165 1.00 1.00 C ATOM 168 C LEU A 13 -8.353 -1.437 4.184 1.00 1.00 C ATOM 169 O LEU A 13 -7.765 -2.174 4.975 1.00 1.00 O ATOM 170 CB LEU A 13 -9.377 0.846 3.965 1.00 1.00 C ATOM 171 CG LEU A 13 -10.488 0.518 4.963 1.00 1.00 C ATOM 172 CD1 LEU A 13 -10.097 0.965 6.363 1.00 1.00 C ATOM 173 CD2 LEU A 13 -11.795 1.171 4.538 1.00 1.00 C ATOM 0 H LEU A 13 -7.508 0.917 2.335 1.00 1.00 H new ATOM 0 HA LEU A 13 -7.647 0.344 5.127 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -9.156 1.912 4.027 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -9.747 0.656 2.957 1.00 1.00 H new ATOM 0 HG LEU A 13 -10.632 -0.562 4.976 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -10.900 0.723 7.060 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -9.185 0.451 6.668 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -9.925 2.041 6.367 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -12.575 0.927 5.259 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -11.665 2.252 4.496 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -12.083 0.802 3.554 1.00 1.00 H new ATOM 185 N GLY A 14 -9.245 -1.887 3.306 1.00 1.00 N ATOM 186 CA GLY A 14 -9.572 -3.295 3.240 1.00 1.00 C ATOM 187 C GLY A 14 -8.676 -4.051 2.280 1.00 1.00 C ATOM 188 O GLY A 14 -8.590 -5.278 2.333 1.00 1.00 O ATOM 0 H GLY A 14 -9.746 -1.299 2.640 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -9.485 -3.732 4.235 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -10.611 -3.410 2.930 1.00 1.00 H new ATOM 192 N GLU A 15 -8.012 -3.313 1.396 1.00 1.00 N ATOM 193 CA GLU A 15 -7.120 -3.901 0.409 1.00 1.00 C ATOM 194 C GLU A 15 -6.204 -4.956 1.014 1.00 1.00 C ATOM 195 O GLU A 15 -5.519 -4.710 2.006 1.00 1.00 O ATOM 196 CB GLU A 15 -6.278 -2.807 -0.246 1.00 1.00 C ATOM 197 CG GLU A 15 -6.644 -2.571 -1.695 1.00 1.00 C ATOM 198 CD GLU A 15 -5.486 -2.818 -2.643 1.00 1.00 C ATOM 199 OE1 GLU A 15 -4.327 -2.589 -2.236 1.00 1.00 O ATOM 200 OE2 GLU A 15 -5.738 -3.240 -3.791 1.00 1.00 O ATOM 0 H GLU A 15 -8.078 -2.296 1.345 1.00 1.00 H new ATOM 0 HA GLU A 15 -7.742 -4.394 -0.338 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -6.402 -1.878 0.311 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -5.224 -3.079 -0.182 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -7.474 -3.223 -1.966 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -6.992 -1.545 -1.814 1.00 1.00 H new ATOM 207 N ASN A 16 -6.184 -6.125 0.388 1.00 1.00 N ATOM 208 CA ASN A 16 -5.338 -7.216 0.834 1.00 1.00 C ATOM 209 C ASN A 16 -4.052 -7.259 0.013 1.00 1.00 C ATOM 210 O ASN A 16 -3.151 -8.050 0.293 1.00 1.00 O ATOM 211 CB ASN A 16 -6.080 -8.549 0.721 1.00 1.00 C ATOM 212 CG ASN A 16 -7.389 -8.549 1.486 1.00 1.00 C ATOM 213 OD1 ASN A 16 -7.506 -7.921 2.538 1.00 1.00 O ATOM 214 ND2 ASN A 16 -8.382 -9.257 0.960 1.00 1.00 N ATOM 0 H ASN A 16 -6.748 -6.339 -0.434 1.00 1.00 H new ATOM 0 HA ASN A 16 -5.081 -7.048 1.880 1.00 1.00 H new ATOM 0 HB2 ASN A 16 -6.276 -8.764 -0.329 1.00 1.00 H new ATOM 0 HB3 ASN A 16 -5.443 -9.349 1.097 1.00 1.00 H new ATOM 0 HD21 ASN A 16 -9.286 -9.295 1.431 1.00 1.00 H new ATOM 0 HD22 ASN A 16 -8.240 -9.762 0.085 1.00 1.00 H new ATOM 221 N LYS A 17 -3.973 -6.399 -1.004 1.00 1.00 N ATOM 222 CA LYS A 17 -2.797 -6.338 -1.864 1.00 1.00 C ATOM 223 C LYS A 17 -1.604 -5.754 -1.116 1.00 1.00 C ATOM 224 O LYS A 17 -1.759 -5.143 -0.059 1.00 1.00 O ATOM 225 CB LYS A 17 -3.093 -5.499 -3.109 1.00 1.00 C ATOM 226 CG LYS A 17 -3.785 -6.277 -4.216 1.00 1.00 C ATOM 227 CD LYS A 17 -3.471 -5.695 -5.585 1.00 1.00 C ATOM 228 CE LYS A 17 -4.625 -5.897 -6.554 1.00 1.00 C ATOM 229 NZ LYS A 17 -4.323 -5.342 -7.902 1.00 1.00 N ATOM 0 H LYS A 17 -4.710 -5.738 -1.249 1.00 1.00 H new ATOM 0 HA LYS A 17 -2.549 -7.355 -2.169 1.00 1.00 H new ATOM 0 HB2 LYS A 17 -3.718 -4.652 -2.826 1.00 1.00 H new ATOM 0 HB3 LYS A 17 -2.158 -5.091 -3.493 1.00 1.00 H new ATOM 0 HG2 LYS A 17 -3.469 -7.320 -4.182 1.00 1.00 H new ATOM 0 HG3 LYS A 17 -4.863 -6.264 -4.052 1.00 1.00 H new ATOM 0 HD2 LYS A 17 -3.257 -4.630 -5.489 1.00 1.00 H new ATOM 0 HD3 LYS A 17 -2.573 -6.166 -5.984 1.00 1.00 H new ATOM 0 HE2 LYS A 17 -4.844 -6.961 -6.641 1.00 1.00 H new ATOM 0 HE3 LYS A 17 -5.520 -5.419 -6.157 1.00 1.00 H new ATOM 0 HZ1 LYS A 17 -5.135 -5.500 -8.532 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 -4.139 -4.321 -7.824 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 -3.484 -5.816 -8.293 1.00 1.00 H new ATOM 243 N GLN A 18 -0.414 -5.945 -1.674 1.00 1.00 N ATOM 244 CA GLN A 18 0.809 -5.436 -1.064 1.00 1.00 C ATOM 245 C GLN A 18 1.460 -4.383 -1.953 1.00 1.00 C ATOM 246 O GLN A 18 1.425 -4.484 -3.179 1.00 1.00 O ATOM 247 CB GLN A 18 1.791 -6.581 -0.806 1.00 1.00 C ATOM 248 CG GLN A 18 2.015 -7.474 -2.016 1.00 1.00 C ATOM 249 CD GLN A 18 2.933 -8.642 -1.716 1.00 1.00 C ATOM 250 OE1 GLN A 18 2.482 -9.774 -1.546 1.00 1.00 O ATOM 251 NE2 GLN A 18 4.232 -8.372 -1.648 1.00 1.00 N ATOM 0 H GLN A 18 -0.270 -6.449 -2.549 1.00 1.00 H new ATOM 0 HA GLN A 18 0.546 -4.972 -0.113 1.00 1.00 H new ATOM 0 HB2 GLN A 18 2.747 -6.164 -0.490 1.00 1.00 H new ATOM 0 HB3 GLN A 18 1.420 -7.188 0.020 1.00 1.00 H new ATOM 0 HG2 GLN A 18 1.055 -7.852 -2.367 1.00 1.00 H new ATOM 0 HG3 GLN A 18 2.440 -6.882 -2.827 1.00 1.00 H new ATOM 0 HE21 GLN A 18 4.563 -7.419 -1.796 1.00 1.00 H new ATOM 0 HE22 GLN A 18 4.898 -9.118 -1.448 1.00 1.00 H new ATOM 260 N CYS A 19 2.055 -3.371 -1.328 1.00 1.00 N ATOM 261 CA CYS A 19 2.713 -2.300 -2.066 1.00 1.00 C ATOM 262 C CYS A 19 3.985 -2.806 -2.739 1.00 1.00 C ATOM 263 O CYS A 19 4.346 -3.975 -2.607 1.00 1.00 O ATOM 264 CB CYS A 19 3.043 -1.134 -1.131 1.00 1.00 C ATOM 265 SG CYS A 19 1.586 -0.189 -0.577 1.00 1.00 S ATOM 0 H CYS A 19 2.094 -3.271 -0.314 1.00 1.00 H new ATOM 0 HA CYS A 19 2.029 -1.951 -2.839 1.00 1.00 H new ATOM 0 HB2 CYS A 19 3.566 -1.521 -0.256 1.00 1.00 H new ATOM 0 HB3 CYS A 19 3.730 -0.457 -1.640 1.00 1.00 H new ATOM 270 N CYS A 20 4.660 -1.918 -3.463 1.00 1.00 N ATOM 271 CA CYS A 20 5.891 -2.276 -4.158 1.00 1.00 C ATOM 272 C CYS A 20 7.024 -2.525 -3.167 1.00 1.00 C ATOM 273 O CYS A 20 6.838 -2.410 -1.955 1.00 1.00 O ATOM 274 CB CYS A 20 6.285 -1.169 -5.140 1.00 1.00 C ATOM 275 SG CYS A 20 6.686 -1.765 -6.815 1.00 1.00 S ATOM 0 H CYS A 20 4.375 -0.946 -3.583 1.00 1.00 H new ATOM 0 HA CYS A 20 5.713 -3.197 -4.713 1.00 1.00 H new ATOM 0 HB2 CYS A 20 5.468 -0.451 -5.208 1.00 1.00 H new ATOM 0 HB3 CYS A 20 7.147 -0.634 -4.741 1.00 1.00 H new ATOM 280 N LYS A 21 8.195 -2.871 -3.690 1.00 1.00 N ATOM 281 CA LYS A 21 9.355 -3.140 -2.855 1.00 1.00 C ATOM 282 C LYS A 21 9.872 -1.860 -2.208 1.00 1.00 C ATOM 283 O LYS A 21 10.354 -0.957 -2.891 1.00 1.00 O ATOM 284 CB LYS A 21 10.465 -3.792 -3.682 1.00 1.00 C ATOM 285 CG LYS A 21 11.481 -4.552 -2.844 1.00 1.00 C ATOM 286 CD LYS A 21 10.829 -5.691 -2.076 1.00 1.00 C ATOM 287 CE LYS A 21 10.512 -5.288 -0.645 1.00 1.00 C ATOM 288 NZ LYS A 21 11.556 -5.753 0.308 1.00 1.00 N ATOM 0 H LYS A 21 8.364 -2.971 -4.691 1.00 1.00 H new ATOM 0 HA LYS A 21 9.049 -3.825 -2.064 1.00 1.00 H new ATOM 0 HB2 LYS A 21 10.016 -4.476 -4.402 1.00 1.00 H new ATOM 0 HB3 LYS A 21 10.982 -3.021 -4.254 1.00 1.00 H new ATOM 0 HG2 LYS A 21 12.264 -4.949 -3.491 1.00 1.00 H new ATOM 0 HG3 LYS A 21 11.962 -3.868 -2.144 1.00 1.00 H new ATOM 0 HD2 LYS A 21 9.912 -5.994 -2.581 1.00 1.00 H new ATOM 0 HD3 LYS A 21 11.492 -6.556 -2.073 1.00 1.00 H new ATOM 0 HE2 LYS A 21 10.423 -4.203 -0.585 1.00 1.00 H new ATOM 0 HE3 LYS A 21 9.546 -5.703 -0.356 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 11.302 -5.458 1.272 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 11.624 -6.790 0.270 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 12.473 -5.336 0.049 1.00 1.00 H new ATOM 302 N GLY A 22 9.763 -1.788 -0.885 1.00 1.00 N ATOM 303 CA GLY A 22 10.220 -0.614 -0.166 1.00 1.00 C ATOM 304 C GLY A 22 9.072 0.228 0.357 1.00 1.00 C ATOM 305 O GLY A 22 9.257 1.057 1.248 1.00 1.00 O ATOM 0 H GLY A 22 9.366 -2.522 -0.298 1.00 1.00 H new ATOM 0 HA2 GLY A 22 10.849 -0.924 0.669 1.00 1.00 H new ATOM 0 HA3 GLY A 22 10.841 -0.007 -0.825 1.00 1.00 H new ATOM 309 N THR A 23 7.882 0.015 -0.199 1.00 1.00 N ATOM 310 CA THR A 23 6.702 0.760 0.215 1.00 1.00 C ATOM 311 C THR A 23 5.924 0.002 1.282 1.00 1.00 C ATOM 312 O THR A 23 6.154 -1.185 1.513 1.00 1.00 O ATOM 313 CB THR A 23 5.800 1.036 -0.987 1.00 1.00 C ATOM 314 OG1 THR A 23 5.888 -0.015 -1.933 1.00 1.00 O ATOM 315 CG2 THR A 23 6.135 2.327 -1.703 1.00 1.00 C ATOM 0 H THR A 23 7.712 -0.668 -0.937 1.00 1.00 H new ATOM 0 HA THR A 23 7.034 1.708 0.638 1.00 1.00 H new ATOM 0 HB THR A 23 4.793 1.116 -0.579 1.00 1.00 H new ATOM 0 HG1 THR A 23 5.955 -0.873 -1.464 1.00 1.00 H new ATOM 0 HG21 THR A 23 5.457 2.462 -2.546 1.00 1.00 H new ATOM 0 HG22 THR A 23 6.028 3.164 -1.013 1.00 1.00 H new ATOM 0 HG23 THR A 23 7.162 2.286 -2.066 1.00 1.00 H new ATOM 323 N THR A 24 5.000 0.701 1.929 1.00 1.00 N ATOM 324 CA THR A 24 4.179 0.104 2.975 1.00 1.00 C ATOM 325 C THR A 24 2.795 0.737 3.011 1.00 1.00 C ATOM 326 O THR A 24 2.632 1.924 2.731 1.00 1.00 O ATOM 327 CB THR A 24 4.856 0.247 4.341 1.00 1.00 C ATOM 328 OG1 THR A 24 3.908 0.128 5.388 1.00 1.00 O ATOM 329 CG2 THR A 24 5.576 1.566 4.523 1.00 1.00 C ATOM 0 H THR A 24 4.800 1.685 1.747 1.00 1.00 H new ATOM 0 HA THR A 24 4.068 -0.956 2.746 1.00 1.00 H new ATOM 0 HB THR A 24 5.592 -0.557 4.379 1.00 1.00 H new ATOM 0 HG1 THR A 24 4.361 0.221 6.252 1.00 1.00 H new ATOM 0 HG21 THR A 24 6.032 1.598 5.513 1.00 1.00 H new ATOM 0 HG22 THR A 24 6.351 1.665 3.763 1.00 1.00 H new ATOM 0 HG23 THR A 24 4.864 2.386 4.425 1.00 1.00 H new ATOM 337 N CYS A 25 1.805 -0.072 3.358 1.00 1.00 N ATOM 338 CA CYS A 25 0.427 0.389 3.435 1.00 1.00 C ATOM 339 C CYS A 25 0.108 0.909 4.835 1.00 1.00 C ATOM 340 O CYS A 25 0.582 0.363 5.831 1.00 1.00 O ATOM 341 CB CYS A 25 -0.526 -0.750 3.070 1.00 1.00 C ATOM 342 SG CYS A 25 -1.117 -0.709 1.346 1.00 1.00 S ATOM 0 H CYS A 25 1.932 -1.057 3.592 1.00 1.00 H new ATOM 0 HA CYS A 25 0.297 1.207 2.726 1.00 1.00 H new ATOM 0 HB2 CYS A 25 -0.022 -1.700 3.247 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -1.387 -0.716 3.738 1.00 1.00 H new ATOM 347 N MET A 26 -0.694 1.967 4.904 1.00 1.00 N ATOM 348 CA MET A 26 -1.070 2.557 6.181 1.00 1.00 C ATOM 349 C MET A 26 -2.533 2.271 6.509 1.00 1.00 C ATOM 350 O MET A 26 -3.413 2.436 5.664 1.00 1.00 O ATOM 351 CB MET A 26 -0.832 4.065 6.151 1.00 1.00 C ATOM 352 CG MET A 26 -0.384 4.638 7.486 1.00 1.00 C ATOM 353 SD MET A 26 0.829 5.959 7.302 1.00 1.00 S ATOM 354 CE MET A 26 2.358 5.036 7.433 1.00 1.00 C ATOM 0 H MET A 26 -1.095 2.432 4.090 1.00 1.00 H new ATOM 0 HA MET A 26 -0.450 2.107 6.957 1.00 1.00 H new ATOM 0 HB2 MET A 26 -0.078 4.290 5.397 1.00 1.00 H new ATOM 0 HB3 MET A 26 -1.751 4.563 5.841 1.00 1.00 H new ATOM 0 HG2 MET A 26 -1.252 5.019 8.023 1.00 1.00 H new ATOM 0 HG3 MET A 26 0.042 3.841 8.095 1.00 1.00 H new ATOM 0 HE1 MET A 26 3.204 5.717 7.338 1.00 1.00 H new ATOM 0 HE2 MET A 26 2.400 4.538 8.401 1.00 1.00 H new ATOM 0 HE3 MET A 26 2.402 4.290 6.639 1.00 1.00 H new ATOM 364 N PHE A 27 -2.783 1.839 7.741 1.00 1.00 N ATOM 365 CA PHE A 27 -4.130 1.526 8.185 1.00 1.00 C ATOM 366 C PHE A 27 -4.948 2.793 8.396 1.00 1.00 C ATOM 367 O PHE A 27 -6.028 2.955 7.827 1.00 1.00 O ATOM 368 CB PHE A 27 -4.082 0.718 9.481 1.00 1.00 C ATOM 369 CG PHE A 27 -5.174 -0.306 9.593 1.00 1.00 C ATOM 370 CD1 PHE A 27 -6.491 0.035 9.328 1.00 1.00 C ATOM 371 CD2 PHE A 27 -4.884 -1.610 9.963 1.00 1.00 C ATOM 372 CE1 PHE A 27 -7.499 -0.906 9.430 1.00 1.00 C ATOM 373 CE2 PHE A 27 -5.888 -2.554 10.067 1.00 1.00 C ATOM 374 CZ PHE A 27 -7.196 -2.202 9.800 1.00 1.00 C ATOM 0 H PHE A 27 -2.064 1.698 8.450 1.00 1.00 H new ATOM 0 HA PHE A 27 -4.612 0.934 7.407 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -3.117 0.216 9.551 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -4.148 1.401 10.328 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -6.733 1.047 9.039 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -3.862 -1.891 10.172 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -8.521 -0.628 9.221 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -5.649 -3.567 10.357 1.00 1.00 H new ATOM 0 HZ PHE A 27 -7.981 -2.939 9.880 1.00 1.00 H new ATOM 384 N TYR A 28 -4.422 3.681 9.223 1.00 1.00 N ATOM 385 CA TYR A 28 -5.093 4.941 9.529 1.00 1.00 C ATOM 386 C TYR A 28 -5.088 5.873 8.322 1.00 1.00 C ATOM 387 O TYR A 28 -6.099 6.501 8.008 1.00 1.00 O ATOM 388 CB TYR A 28 -4.418 5.625 10.719 1.00 1.00 C ATOM 389 CG TYR A 28 -2.917 5.741 10.581 1.00 1.00 C ATOM 390 CD1 TYR A 28 -2.344 6.793 9.877 1.00 1.00 C ATOM 391 CD2 TYR A 28 -2.073 4.799 11.155 1.00 1.00 C ATOM 392 CE1 TYR A 28 -0.972 6.902 9.749 1.00 1.00 C ATOM 393 CE2 TYR A 28 -0.700 4.901 11.032 1.00 1.00 C ATOM 394 CZ TYR A 28 -0.155 5.954 10.328 1.00 1.00 C ATOM 395 OH TYR A 28 1.211 6.059 10.203 1.00 1.00 O ATOM 0 H TYR A 28 -3.528 3.555 9.698 1.00 1.00 H new ATOM 0 HA TYR A 28 -6.129 4.717 9.785 1.00 1.00 H new ATOM 0 HB2 TYR A 28 -4.841 6.622 10.842 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -4.649 5.067 11.626 1.00 1.00 H new ATOM 0 HD1 TYR A 28 -2.981 7.537 9.423 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -2.497 3.973 11.707 1.00 1.00 H new ATOM 0 HE1 TYR A 28 -0.542 7.726 9.198 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -0.058 4.160 11.485 1.00 1.00 H new ATOM 0 HH TYR A 28 1.430 6.458 9.335 1.00 1.00 H new ATOM 405 N ALA A 29 -3.951 5.948 7.640 1.00 1.00 N ATOM 406 CA ALA A 29 -3.824 6.790 6.459 1.00 1.00 C ATOM 407 C ALA A 29 -4.618 6.200 5.304 1.00 1.00 C ATOM 408 O ALA A 29 -4.954 6.893 4.344 1.00 1.00 O ATOM 409 CB ALA A 29 -2.361 6.957 6.075 1.00 1.00 C ATOM 0 H ALA A 29 -3.104 5.435 7.886 1.00 1.00 H new ATOM 0 HA ALA A 29 -4.229 7.775 6.690 1.00 1.00 H new ATOM 0 HB1 ALA A 29 -2.287 7.589 5.190 1.00 1.00 H new ATOM 0 HB2 ALA A 29 -1.819 7.421 6.899 1.00 1.00 H new ATOM 0 HB3 ALA A 29 -1.927 5.980 5.860 1.00 1.00 H new ATOM 415 N ASN A 30 -4.911 4.906 5.413 1.00 1.00 N ATOM 416 CA ASN A 30 -5.668 4.192 4.392 1.00 1.00 C ATOM 417 C ASN A 30 -5.131 4.487 2.993 1.00 1.00 C ATOM 418 O ASN A 30 -5.891 4.748 2.062 1.00 1.00 O ATOM 419 CB ASN A 30 -7.153 4.540 4.497 1.00 1.00 C ATOM 420 CG ASN A 30 -7.462 5.947 4.040 1.00 1.00 C ATOM 421 OD1 ASN A 30 -7.376 6.900 4.815 1.00 1.00 O ATOM 422 ND2 ASN A 30 -7.829 6.084 2.776 1.00 1.00 N ATOM 0 H ASN A 30 -4.632 4.328 6.206 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.550 3.122 4.565 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -7.729 3.834 3.899 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -7.477 4.420 5.531 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -8.054 7.008 2.408 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -7.886 5.266 2.170 1.00 1.00 H new ATOM 429 N ARG A 31 -3.811 4.430 2.855 1.00 1.00 N ATOM 430 CA ARG A 31 -3.161 4.679 1.578 1.00 1.00 C ATOM 431 C ARG A 31 -1.694 4.265 1.633 1.00 1.00 C ATOM 432 O ARG A 31 -1.021 4.466 2.643 1.00 1.00 O ATOM 433 CB ARG A 31 -3.276 6.156 1.198 1.00 1.00 C ATOM 434 CG ARG A 31 -2.764 7.103 2.271 1.00 1.00 C ATOM 435 CD ARG A 31 -1.329 7.525 2.003 1.00 1.00 C ATOM 436 NE ARG A 31 -1.180 8.160 0.695 1.00 1.00 N ATOM 437 CZ ARG A 31 -1.620 9.383 0.411 1.00 1.00 C ATOM 438 NH1 ARG A 31 -2.235 10.107 1.338 1.00 1.00 N ATOM 439 NH2 ARG A 31 -1.443 9.885 -0.804 1.00 1.00 N ATOM 0 H ARG A 31 -3.169 4.212 3.617 1.00 1.00 H new ATOM 0 HA ARG A 31 -3.663 4.081 0.817 1.00 1.00 H new ATOM 0 HB2 ARG A 31 -2.720 6.330 0.277 1.00 1.00 H new ATOM 0 HB3 ARG A 31 -4.320 6.388 0.989 1.00 1.00 H new ATOM 0 HG2 ARG A 31 -3.402 7.986 2.313 1.00 1.00 H new ATOM 0 HG3 ARG A 31 -2.826 6.618 3.245 1.00 1.00 H new ATOM 0 HD2 ARG A 31 -1.003 8.216 2.781 1.00 1.00 H new ATOM 0 HD3 ARG A 31 -0.678 6.652 2.059 1.00 1.00 H new ATOM 0 HE ARG A 31 -0.711 7.635 -0.043 1.00 1.00 H new ATOM 0 HH11 ARG A 31 -2.373 9.726 2.274 1.00 1.00 H new ATOM 0 HH12 ARG A 31 -2.570 11.044 1.114 1.00 1.00 H new ATOM 0 HH21 ARG A 31 -0.970 9.333 -1.520 1.00 1.00 H new ATOM 0 HH22 ARG A 31 -1.780 10.823 -1.023 1.00 1.00 H new ATOM 453 N CYS A 32 -1.206 3.682 0.543 1.00 1.00 N ATOM 454 CA CYS A 32 0.182 3.235 0.475 1.00 1.00 C ATOM 455 C CYS A 32 1.141 4.388 0.746 1.00 1.00 C ATOM 456 O CYS A 32 0.821 5.550 0.495 1.00 1.00 O ATOM 457 CB CYS A 32 0.482 2.622 -0.894 1.00 1.00 C ATOM 458 SG CYS A 32 2.075 1.740 -0.980 1.00 1.00 S ATOM 0 H CYS A 32 -1.748 3.508 -0.303 1.00 1.00 H new ATOM 0 HA CYS A 32 0.326 2.476 1.244 1.00 1.00 H new ATOM 0 HB2 CYS A 32 -0.319 1.930 -1.154 1.00 1.00 H new ATOM 0 HB3 CYS A 32 0.476 3.413 -1.644 1.00 1.00 H new ATOM 463 N VAL A 33 2.321 4.054 1.255 1.00 1.00 N ATOM 464 CA VAL A 33 3.335 5.046 1.559 1.00 1.00 C ATOM 465 C VAL A 33 4.727 4.423 1.564 1.00 1.00 C ATOM 466 O VAL A 33 4.910 3.290 2.009 1.00 1.00 O ATOM 467 CB VAL A 33 3.083 5.727 2.920 1.00 1.00 C ATOM 468 CG1 VAL A 33 4.086 6.846 3.153 1.00 1.00 C ATOM 469 CG2 VAL A 33 1.659 6.256 3.003 1.00 1.00 C ATOM 0 H VAL A 33 2.597 3.095 1.466 1.00 1.00 H new ATOM 0 HA VAL A 33 3.276 5.801 0.775 1.00 1.00 H new ATOM 0 HB VAL A 33 3.214 4.981 3.704 1.00 1.00 H new ATOM 0 HG11 VAL A 33 3.892 7.314 4.118 1.00 1.00 H new ATOM 0 HG12 VAL A 33 5.096 6.437 3.145 1.00 1.00 H new ATOM 0 HG13 VAL A 33 3.990 7.591 2.363 1.00 1.00 H new ATOM 0 HG21 VAL A 33 1.504 6.732 3.971 1.00 1.00 H new ATOM 0 HG22 VAL A 33 1.495 6.985 2.210 1.00 1.00 H new ATOM 0 HG23 VAL A 33 0.957 5.430 2.888 1.00 1.00 H new