USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 37:sc= 0.436 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.05 K(o=-0.05,f=-1.2) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot -160:sc= 0 USER MOD Single : A 25 SER OG : rot -30:sc= -0.139 USER MOD Single : A 28 LYS NZ :NH3+ -171:sc=-0.00139 (180deg=-0.133) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 4.025 -4.573 -3.906 1.00 61.14 N ATOM 29 CA CYS A 3 5.379 -5.092 -4.053 1.00 54.52 C ATOM 30 C CYS A 3 5.519 -5.887 -5.347 1.00 4.43 C ATOM 31 O CYS A 3 4.541 -6.419 -5.872 1.00 45.13 O ATOM 32 CB CYS A 3 5.741 -5.974 -2.857 1.00 25.33 C ATOM 33 SG CYS A 3 4.881 -7.580 -2.831 1.00 61.41 S ATOM 0 HA CYS A 3 6.064 -4.245 -4.092 1.00 54.52 H new ATOM 0 HB2 CYS A 3 6.817 -6.150 -2.861 1.00 25.33 H new ATOM 0 HB3 CYS A 3 5.510 -5.435 -1.938 1.00 25.33 H new ATOM 38 N LYS A 4 6.744 -5.965 -5.857 1.00 51.35 N ATOM 39 CA LYS A 4 7.015 -6.697 -7.090 1.00 63.21 C ATOM 40 C LYS A 4 6.507 -8.131 -6.993 1.00 14.51 C ATOM 41 O LYS A 4 6.054 -8.570 -5.937 1.00 75.33 O ATOM 42 CB LYS A 4 8.516 -6.695 -7.388 1.00 74.44 C ATOM 43 CG LYS A 4 8.918 -5.722 -8.483 1.00 52.44 C ATOM 44 CD LYS A 4 8.504 -4.299 -8.144 1.00 1.14 C ATOM 45 CE LYS A 4 9.068 -3.302 -9.145 1.00 12.25 C ATOM 46 NZ LYS A 4 8.815 -1.895 -8.729 1.00 43.31 N1+ ATOM 0 H LYS A 4 7.565 -5.530 -5.436 1.00 51.35 H new ATOM 0 HA LYS A 4 6.489 -6.198 -7.904 1.00 63.21 H new ATOM 0 HB2 LYS A 4 9.059 -6.447 -6.476 1.00 74.44 H new ATOM 0 HB3 LYS A 4 8.822 -7.701 -7.677 1.00 74.44 H new ATOM 0 HG2 LYS A 4 9.997 -5.763 -8.629 1.00 52.44 H new ATOM 0 HG3 LYS A 4 8.457 -6.022 -9.424 1.00 52.44 H new ATOM 0 HD2 LYS A 4 7.416 -4.228 -8.132 1.00 1.14 H new ATOM 0 HD3 LYS A 4 8.851 -4.047 -7.142 1.00 1.14 H new ATOM 0 HE2 LYS A 4 10.141 -3.462 -9.252 1.00 12.25 H new ATOM 0 HE3 LYS A 4 8.621 -3.477 -10.123 1.00 12.25 H new ATOM 0 HZ1 LYS A 4 9.215 -1.246 -9.437 1.00 43.31 H new ATOM 0 HZ2 LYS A 4 7.790 -1.735 -8.652 1.00 43.31 H new ATOM 0 HZ3 LYS A 4 9.263 -1.720 -7.807 1.00 43.31 H new ATOM 60 N GLY A 5 6.587 -8.858 -8.104 1.00 61.21 N ATOM 61 CA GLY A 5 6.132 -10.236 -8.123 1.00 24.52 C ATOM 62 C GLY A 5 7.260 -11.215 -8.379 1.00 12.03 C ATOM 63 O GLY A 5 8.275 -11.201 -7.683 1.00 44.11 O ATOM 0 H GLY A 5 6.959 -8.517 -8.991 1.00 61.21 H new ATOM 0 HA2 GLY A 5 5.659 -10.472 -7.170 1.00 24.52 H new ATOM 0 HA3 GLY A 5 5.371 -10.354 -8.894 1.00 24.52 H new ATOM 67 N PHE A 6 7.083 -12.071 -9.381 1.00 74.41 N ATOM 68 CA PHE A 6 8.093 -13.063 -9.727 1.00 14.12 C ATOM 69 C PHE A 6 8.634 -12.823 -11.133 1.00 20.32 C ATOM 70 O PHE A 6 9.809 -13.068 -11.408 1.00 30.10 O ATOM 71 CB PHE A 6 7.507 -14.474 -9.627 1.00 62.42 C ATOM 72 CG PHE A 6 8.414 -15.539 -10.174 1.00 64.14 C ATOM 73 CD1 PHE A 6 9.732 -15.627 -9.757 1.00 22.52 C ATOM 74 CD2 PHE A 6 7.948 -16.453 -11.106 1.00 43.12 C ATOM 75 CE1 PHE A 6 10.569 -16.606 -10.259 1.00 21.53 C ATOM 76 CE2 PHE A 6 8.780 -17.434 -11.611 1.00 4.40 C ATOM 77 CZ PHE A 6 10.092 -17.511 -11.186 1.00 31.41 C ATOM 0 H PHE A 6 6.249 -12.097 -9.967 1.00 74.41 H new ATOM 0 HA PHE A 6 8.917 -12.968 -9.020 1.00 14.12 H new ATOM 0 HB2 PHE A 6 7.289 -14.695 -8.582 1.00 62.42 H new ATOM 0 HB3 PHE A 6 6.559 -14.504 -10.164 1.00 62.42 H new ATOM 0 HD1 PHE A 6 10.110 -14.922 -9.031 1.00 22.52 H new ATOM 0 HD2 PHE A 6 6.923 -16.398 -11.441 1.00 43.12 H new ATOM 0 HE1 PHE A 6 11.595 -16.663 -9.926 1.00 21.53 H new ATOM 0 HE2 PHE A 6 8.405 -18.140 -12.337 1.00 4.40 H new ATOM 0 HZ PHE A 6 10.744 -18.278 -11.578 1.00 31.41 H new ATOM 87 N TRP A 7 7.769 -12.342 -12.018 1.00 11.32 N ATOM 88 CA TRP A 7 8.158 -12.069 -13.397 1.00 4.43 C ATOM 89 C TRP A 7 8.305 -10.569 -13.633 1.00 5.24 C ATOM 90 O TRP A 7 8.575 -10.131 -14.752 1.00 41.31 O ATOM 91 CB TRP A 7 7.127 -12.651 -14.365 1.00 72.42 C ATOM 92 CG TRP A 7 7.699 -12.985 -15.710 1.00 54.44 C ATOM 93 CD1 TRP A 7 8.491 -14.054 -16.022 1.00 11.44 C ATOM 94 CD2 TRP A 7 7.522 -12.246 -16.923 1.00 32.22 C ATOM 95 NE1 TRP A 7 8.818 -14.022 -17.356 1.00 40.53 N ATOM 96 CE2 TRP A 7 8.236 -12.923 -17.932 1.00 53.24 C ATOM 97 CE3 TRP A 7 6.831 -11.078 -17.256 1.00 11.41 C ATOM 98 CZ2 TRP A 7 8.276 -12.471 -19.247 1.00 5.53 C ATOM 99 CZ3 TRP A 7 6.872 -10.629 -18.563 1.00 41.22 C ATOM 100 CH2 TRP A 7 7.590 -11.324 -19.545 1.00 75.31 C ATOM 0 H TRP A 7 6.794 -12.133 -11.806 1.00 11.32 H new ATOM 0 HA TRP A 7 9.123 -12.544 -13.577 1.00 4.43 H new ATOM 0 HB2 TRP A 7 6.696 -13.551 -13.927 1.00 72.42 H new ATOM 0 HB3 TRP A 7 6.313 -11.937 -14.491 1.00 72.42 H new ATOM 0 HD1 TRP A 7 8.812 -14.812 -15.323 1.00 11.44 H new ATOM 0 HE1 TRP A 7 9.400 -14.706 -17.840 1.00 40.53 H new ATOM 0 HE3 TRP A 7 6.275 -10.536 -16.506 1.00 11.41 H new ATOM 0 HZ2 TRP A 7 8.828 -13.006 -20.006 1.00 5.53 H new ATOM 0 HZ3 TRP A 7 6.342 -9.727 -18.831 1.00 41.22 H new ATOM 0 HH2 TRP A 7 7.603 -10.948 -20.557 1.00 75.31 H new ATOM 111 N LYS A 8 8.128 -9.788 -12.574 1.00 51.55 N ATOM 112 CA LYS A 8 8.242 -8.337 -12.666 1.00 1.40 C ATOM 113 C LYS A 8 9.681 -7.922 -12.958 1.00 33.31 C ATOM 114 O LYS A 8 10.579 -8.762 -13.020 1.00 34.14 O ATOM 115 CB LYS A 8 7.767 -7.683 -11.366 1.00 74.13 C ATOM 116 CG LYS A 8 6.254 -7.626 -11.234 1.00 62.42 C ATOM 117 CD LYS A 8 5.635 -6.734 -12.295 1.00 54.31 C ATOM 118 CE LYS A 8 4.186 -6.404 -11.972 1.00 64.31 C ATOM 119 NZ LYS A 8 3.698 -5.229 -12.745 1.00 3.33 N1+ ATOM 0 H LYS A 8 7.905 -10.135 -11.641 1.00 51.55 H new ATOM 0 HA LYS A 8 7.610 -8.000 -13.488 1.00 1.40 H new ATOM 0 HB2 LYS A 8 8.177 -8.235 -10.520 1.00 74.13 H new ATOM 0 HB3 LYS A 8 8.167 -6.671 -11.311 1.00 74.13 H new ATOM 0 HG2 LYS A 8 5.843 -8.632 -11.318 1.00 62.42 H new ATOM 0 HG3 LYS A 8 5.988 -7.254 -10.244 1.00 62.42 H new ATOM 0 HD2 LYS A 8 6.210 -5.811 -12.376 1.00 54.31 H new ATOM 0 HD3 LYS A 8 5.689 -7.229 -13.264 1.00 54.31 H new ATOM 0 HE2 LYS A 8 3.559 -7.268 -12.191 1.00 64.31 H new ATOM 0 HE3 LYS A 8 4.089 -6.202 -10.905 1.00 64.31 H new ATOM 0 HZ1 LYS A 8 2.707 -5.037 -12.496 1.00 3.33 H new ATOM 0 HZ2 LYS A 8 4.280 -4.398 -12.517 1.00 3.33 H new ATOM 0 HZ3 LYS A 8 3.766 -5.430 -13.763 1.00 3.33 H new ATOM 133 N SER A 9 9.894 -6.621 -13.135 1.00 2.23 N ATOM 134 CA SER A 9 11.222 -6.097 -13.423 1.00 24.10 C ATOM 135 C SER A 9 11.774 -5.327 -12.226 1.00 72.15 C ATOM 136 O SER A 9 11.216 -4.308 -11.819 1.00 12.02 O ATOM 137 CB SER A 9 11.180 -5.187 -14.652 1.00 32.24 C ATOM 138 OG SER A 9 10.270 -4.118 -14.463 1.00 32.31 O ATOM 0 H SER A 9 9.163 -5.912 -13.084 1.00 2.23 H new ATOM 0 HA SER A 9 11.881 -6.941 -13.627 1.00 24.10 H new ATOM 0 HB2 SER A 9 12.176 -4.790 -14.849 1.00 32.24 H new ATOM 0 HB3 SER A 9 10.888 -5.767 -15.528 1.00 32.24 H new ATOM 0 HG SER A 9 10.311 -3.814 -13.532 1.00 32.31 H new ATOM 144 N CYS A 10 12.872 -5.823 -11.667 1.00 31.30 N ATOM 145 CA CYS A 10 13.500 -5.184 -10.517 1.00 0.04 C ATOM 146 C CYS A 10 15.005 -5.042 -10.728 1.00 71.24 C ATOM 147 O CYS A 10 15.584 -5.687 -11.602 1.00 63.40 O ATOM 148 CB CYS A 10 13.227 -5.991 -9.246 1.00 71.41 C ATOM 149 SG CYS A 10 14.140 -7.564 -9.153 1.00 71.51 S ATOM 0 H CYS A 10 13.346 -6.666 -11.992 1.00 31.30 H new ATOM 0 HA CYS A 10 13.070 -4.188 -10.407 1.00 0.04 H new ATOM 0 HB2 CYS A 10 13.485 -5.382 -8.380 1.00 71.41 H new ATOM 0 HB3 CYS A 10 12.159 -6.199 -9.183 1.00 71.41 H new ATOM 154 N VAL A 11 15.633 -4.193 -9.919 1.00 11.35 N ATOM 155 CA VAL A 11 17.070 -3.967 -10.016 1.00 21.30 C ATOM 156 C VAL A 11 17.790 -4.463 -8.767 1.00 12.42 C ATOM 157 O VAL A 11 17.208 -4.571 -7.687 1.00 64.05 O ATOM 158 CB VAL A 11 17.391 -2.475 -10.221 1.00 2.54 C ATOM 159 CG1 VAL A 11 17.135 -2.067 -11.664 1.00 1.43 C ATOM 160 CG2 VAL A 11 16.576 -1.619 -9.264 1.00 21.03 C ATOM 0 H VAL A 11 15.169 -3.651 -9.190 1.00 11.35 H new ATOM 0 HA VAL A 11 17.421 -4.529 -10.882 1.00 21.30 H new ATOM 0 HB VAL A 11 18.448 -2.315 -10.006 1.00 2.54 H new ATOM 0 HG11 VAL A 11 17.367 -1.010 -11.790 1.00 1.43 H new ATOM 0 HG12 VAL A 11 17.766 -2.659 -12.327 1.00 1.43 H new ATOM 0 HG13 VAL A 11 16.088 -2.240 -11.911 1.00 1.43 H new ATOM 0 HG21 VAL A 11 16.815 -0.567 -9.423 1.00 21.03 H new ATOM 0 HG22 VAL A 11 15.514 -1.781 -9.446 1.00 21.03 H new ATOM 0 HG23 VAL A 11 16.814 -1.894 -8.237 1.00 21.03 H new ATOM 170 N PRO A 12 19.086 -4.773 -8.914 1.00 12.43 N ATOM 171 CA PRO A 12 19.914 -5.262 -7.808 1.00 32.44 C ATOM 172 C PRO A 12 20.189 -4.181 -6.768 1.00 74.42 C ATOM 173 O PRO A 12 20.405 -3.018 -7.108 1.00 32.53 O ATOM 174 CB PRO A 12 21.214 -5.683 -8.497 1.00 14.43 C ATOM 175 CG PRO A 12 21.271 -4.859 -9.737 1.00 24.34 C ATOM 176 CD PRO A 12 19.844 -4.668 -10.173 1.00 32.14 C ATOM 0 HA PRO A 12 19.426 -6.067 -7.259 1.00 32.44 H new ATOM 0 HB2 PRO A 12 22.078 -5.498 -7.859 1.00 14.43 H new ATOM 0 HB3 PRO A 12 21.212 -6.748 -8.729 1.00 14.43 H new ATOM 0 HG2 PRO A 12 21.753 -3.900 -9.546 1.00 24.34 H new ATOM 0 HG3 PRO A 12 21.852 -5.359 -10.512 1.00 24.34 H new ATOM 0 HD2 PRO A 12 19.696 -3.700 -10.652 1.00 32.14 H new ATOM 0 HD3 PRO A 12 19.538 -5.429 -10.891 1.00 32.14 H new ATOM 184 N GLY A 13 20.180 -4.572 -5.497 1.00 4.33 N ATOM 185 CA GLY A 13 20.431 -3.624 -4.428 1.00 32.52 C ATOM 186 C GLY A 13 19.152 -3.034 -3.865 1.00 64.23 C ATOM 187 O GLY A 13 19.142 -2.500 -2.755 1.00 14.33 O ATOM 0 H GLY A 13 20.003 -5.528 -5.189 1.00 4.33 H new ATOM 0 HA2 GLY A 13 20.982 -4.120 -3.629 1.00 32.52 H new ATOM 0 HA3 GLY A 13 21.065 -2.820 -4.801 1.00 32.52 H new ATOM 191 N LYS A 14 18.072 -3.128 -4.632 1.00 0.04 N ATOM 192 CA LYS A 14 16.782 -2.598 -4.206 1.00 54.41 C ATOM 193 C LYS A 14 15.929 -3.691 -3.570 1.00 4.00 C ATOM 194 O LYS A 14 15.310 -3.482 -2.528 1.00 23.42 O ATOM 195 CB LYS A 14 16.041 -1.985 -5.396 1.00 54.03 C ATOM 196 CG LYS A 14 16.603 -0.645 -5.837 1.00 64.22 C ATOM 197 CD LYS A 14 15.546 0.202 -6.529 1.00 44.52 C ATOM 198 CE LYS A 14 16.160 1.427 -7.190 1.00 40.23 C ATOM 199 NZ LYS A 14 15.201 2.098 -8.112 1.00 23.42 N1+ ATOM 0 H LYS A 14 18.064 -3.567 -5.553 1.00 0.04 H new ATOM 0 HA LYS A 14 16.963 -1.823 -3.461 1.00 54.41 H new ATOM 0 HB2 LYS A 14 16.080 -2.680 -6.235 1.00 54.03 H new ATOM 0 HB3 LYS A 14 14.990 -1.861 -5.134 1.00 54.03 H new ATOM 0 HG2 LYS A 14 16.991 -0.109 -4.971 1.00 64.22 H new ATOM 0 HG3 LYS A 14 17.442 -0.806 -6.514 1.00 64.22 H new ATOM 0 HD2 LYS A 14 15.031 -0.398 -7.279 1.00 44.52 H new ATOM 0 HD3 LYS A 14 14.797 0.516 -5.802 1.00 44.52 H new ATOM 0 HE2 LYS A 14 16.480 2.132 -6.423 1.00 40.23 H new ATOM 0 HE3 LYS A 14 17.051 1.133 -7.744 1.00 40.23 H new ATOM 0 HZ1 LYS A 14 15.656 2.928 -8.543 1.00 23.42 H new ATOM 0 HZ2 LYS A 14 14.915 1.433 -8.859 1.00 23.42 H new ATOM 0 HZ3 LYS A 14 14.361 2.402 -7.579 1.00 23.42 H new ATOM 213 N ASN A 15 15.902 -4.858 -4.205 1.00 73.20 N ATOM 214 CA ASN A 15 15.124 -5.985 -3.700 1.00 14.34 C ATOM 215 C ASN A 15 13.672 -5.582 -3.466 1.00 64.14 C ATOM 216 O ASN A 15 13.132 -5.776 -2.378 1.00 51.44 O ATOM 217 CB ASN A 15 15.735 -6.511 -2.400 1.00 54.45 C ATOM 218 CG ASN A 15 15.279 -7.920 -2.075 1.00 41.41 C ATOM 219 OD1 ASN A 15 15.059 -8.735 -2.971 1.00 64.21 O ATOM 220 ND2 ASN A 15 15.135 -8.214 -0.788 1.00 32.42 N ATOM 0 H ASN A 15 16.409 -5.049 -5.069 1.00 73.20 H new ATOM 0 HA ASN A 15 15.147 -6.775 -4.450 1.00 14.34 H new ATOM 0 HB2 ASN A 15 16.822 -6.493 -2.479 1.00 54.45 H new ATOM 0 HB3 ASN A 15 15.464 -5.846 -1.580 1.00 54.45 H new ATOM 0 HD21 ASN A 15 14.831 -9.147 -0.509 1.00 32.42 H new ATOM 0 HD22 ASN A 15 15.329 -7.507 -0.079 1.00 32.42 H new ATOM 227 N GLU A 16 13.046 -5.022 -4.497 1.00 32.33 N ATOM 228 CA GLU A 16 11.655 -4.593 -4.403 1.00 13.41 C ATOM 229 C GLU A 16 10.724 -5.793 -4.252 1.00 64.50 C ATOM 230 O GLU A 16 9.629 -5.678 -3.702 1.00 74.33 O ATOM 231 CB GLU A 16 11.264 -3.781 -5.639 1.00 71.25 C ATOM 232 CG GLU A 16 11.958 -2.433 -5.727 1.00 14.43 C ATOM 233 CD GLU A 16 11.450 -1.447 -4.692 1.00 4.31 C ATOM 234 OE1 GLU A 16 11.935 -1.492 -3.542 1.00 72.13 O1- ATOM 235 OE2 GLU A 16 10.569 -0.631 -5.034 1.00 53.21 O ATOM 0 H GLU A 16 13.479 -4.855 -5.405 1.00 32.33 H new ATOM 0 HA GLU A 16 11.554 -3.964 -3.518 1.00 13.41 H new ATOM 0 HB2 GLU A 16 11.499 -4.360 -6.532 1.00 71.25 H new ATOM 0 HB3 GLU A 16 10.185 -3.625 -5.634 1.00 71.25 H new ATOM 0 HG2 GLU A 16 13.031 -2.572 -5.595 1.00 14.43 H new ATOM 0 HG3 GLU A 16 11.810 -2.017 -6.723 1.00 14.43 H new ATOM 242 N CYS A 17 11.167 -6.943 -4.747 1.00 11.40 N ATOM 243 CA CYS A 17 10.375 -8.165 -4.670 1.00 22.31 C ATOM 244 C CYS A 17 9.913 -8.425 -3.239 1.00 74.41 C ATOM 245 O CYS A 17 10.519 -7.942 -2.283 1.00 72.35 O ATOM 246 CB CYS A 17 11.187 -9.358 -5.181 1.00 4.44 C ATOM 247 SG CYS A 17 11.834 -9.148 -6.871 1.00 32.42 S ATOM 0 H CYS A 17 12.071 -7.055 -5.206 1.00 11.40 H new ATOM 0 HA CYS A 17 9.494 -8.037 -5.300 1.00 22.31 H new ATOM 0 HB2 CYS A 17 12.022 -9.533 -4.503 1.00 4.44 H new ATOM 0 HB3 CYS A 17 10.561 -10.250 -5.151 1.00 4.44 H new ATOM 252 N CYS A 18 8.837 -9.191 -3.102 1.00 55.14 N ATOM 253 CA CYS A 18 8.293 -9.516 -1.789 1.00 24.25 C ATOM 254 C CYS A 18 9.271 -10.374 -0.991 1.00 71.35 C ATOM 255 O CYS A 18 10.177 -10.987 -1.555 1.00 42.53 O ATOM 256 CB CYS A 18 6.957 -10.249 -1.934 1.00 74.34 C ATOM 257 SG CYS A 18 5.734 -9.369 -2.958 1.00 70.23 S ATOM 0 H CYS A 18 8.324 -9.599 -3.884 1.00 55.14 H new ATOM 0 HA CYS A 18 8.132 -8.582 -1.250 1.00 24.25 H new ATOM 0 HB2 CYS A 18 7.139 -11.232 -2.369 1.00 74.34 H new ATOM 0 HB3 CYS A 18 6.535 -10.412 -0.942 1.00 74.34 H new ATOM 262 N SER A 19 9.080 -10.411 0.324 1.00 22.25 N ATOM 263 CA SER A 19 9.948 -11.190 1.201 1.00 43.45 C ATOM 264 C SER A 19 10.040 -12.638 0.727 1.00 70.33 C ATOM 265 O SER A 19 9.026 -13.280 0.457 1.00 11.24 O ATOM 266 CB SER A 19 9.428 -11.144 2.639 1.00 33.12 C ATOM 267 OG SER A 19 10.360 -11.723 3.536 1.00 24.23 O ATOM 0 H SER A 19 8.333 -9.911 0.806 1.00 22.25 H new ATOM 0 HA SER A 19 10.945 -10.751 1.169 1.00 43.45 H new ATOM 0 HB2 SER A 19 9.235 -10.110 2.927 1.00 33.12 H new ATOM 0 HB3 SER A 19 8.478 -11.675 2.703 1.00 33.12 H new ATOM 0 HG SER A 19 10.006 -11.680 4.449 1.00 24.23 H new ATOM 273 N GLY A 20 11.266 -13.144 0.628 1.00 54.32 N ATOM 274 CA GLY A 20 11.469 -14.511 0.187 1.00 63.31 C ATOM 275 C GLY A 20 11.944 -14.593 -1.250 1.00 44.33 C ATOM 276 O GLY A 20 12.522 -15.597 -1.665 1.00 41.02 O ATOM 0 H GLY A 20 12.121 -12.632 0.845 1.00 54.32 H new ATOM 0 HA2 GLY A 20 12.200 -14.994 0.836 1.00 63.31 H new ATOM 0 HA3 GLY A 20 10.536 -15.065 0.290 1.00 63.31 H new ATOM 280 N TYR A 21 11.698 -13.534 -2.013 1.00 22.43 N ATOM 281 CA TYR A 21 12.102 -13.490 -3.413 1.00 33.31 C ATOM 282 C TYR A 21 13.441 -12.777 -3.573 1.00 73.24 C ATOM 283 O TYR A 21 13.752 -11.843 -2.835 1.00 45.31 O ATOM 284 CB TYR A 21 11.033 -12.787 -4.253 1.00 52.44 C ATOM 285 CG TYR A 21 9.726 -13.542 -4.325 1.00 32.41 C ATOM 286 CD1 TYR A 21 8.901 -13.653 -3.214 1.00 11.45 C ATOM 287 CD2 TYR A 21 9.316 -14.146 -5.508 1.00 74.25 C ATOM 288 CE1 TYR A 21 7.707 -14.343 -3.276 1.00 3.33 C ATOM 289 CE2 TYR A 21 8.122 -14.838 -5.580 1.00 54.23 C ATOM 290 CZ TYR A 21 7.321 -14.934 -4.461 1.00 12.33 C ATOM 291 OH TYR A 21 6.131 -15.621 -4.528 1.00 53.32 O ATOM 0 H TYR A 21 11.221 -12.694 -1.685 1.00 22.43 H new ATOM 0 HA TYR A 21 12.214 -14.516 -3.764 1.00 33.31 H new ATOM 0 HB2 TYR A 21 10.848 -11.797 -3.836 1.00 52.44 H new ATOM 0 HB3 TYR A 21 11.415 -12.641 -5.263 1.00 52.44 H new ATOM 0 HD1 TYR A 21 9.199 -13.191 -2.284 1.00 11.45 H new ATOM 0 HD2 TYR A 21 9.941 -14.073 -6.386 1.00 74.25 H new ATOM 0 HE1 TYR A 21 7.078 -14.420 -2.401 1.00 3.33 H new ATOM 0 HE2 TYR A 21 7.818 -15.301 -6.507 1.00 54.23 H new ATOM 0 HH TYR A 21 6.008 -15.975 -5.434 1.00 53.32 H new ATOM 301 N ALA A 22 14.231 -13.226 -4.543 1.00 51.33 N ATOM 302 CA ALA A 22 15.536 -12.629 -4.803 1.00 3.12 C ATOM 303 C ALA A 22 15.535 -11.859 -6.119 1.00 1.44 C ATOM 304 O ALA A 22 14.616 -11.992 -6.929 1.00 35.51 O ATOM 305 CB ALA A 22 16.612 -13.704 -4.819 1.00 41.01 C ATOM 0 H ALA A 22 13.990 -14.001 -5.161 1.00 51.33 H new ATOM 0 HA ALA A 22 15.753 -11.924 -4.001 1.00 3.12 H new ATOM 0 HB1 ALA A 22 17.581 -13.246 -5.014 1.00 41.01 H new ATOM 0 HB2 ALA A 22 16.637 -14.208 -3.853 1.00 41.01 H new ATOM 0 HB3 ALA A 22 16.390 -14.430 -5.601 1.00 41.01 H new ATOM 311 N CYS A 23 16.569 -11.051 -6.327 1.00 21.01 N ATOM 312 CA CYS A 23 16.688 -10.258 -7.544 1.00 23.22 C ATOM 313 C CYS A 23 17.911 -10.684 -8.353 1.00 64.21 C ATOM 314 O CYS A 23 18.995 -10.876 -7.804 1.00 75.42 O ATOM 315 CB CYS A 23 16.783 -8.770 -7.200 1.00 63.31 C ATOM 316 SG CYS A 23 15.206 -7.871 -7.346 1.00 53.32 S ATOM 0 H CYS A 23 17.337 -10.928 -5.667 1.00 21.01 H new ATOM 0 HA CYS A 23 15.797 -10.428 -8.148 1.00 23.22 H new ATOM 0 HB2 CYS A 23 17.155 -8.667 -6.181 1.00 63.31 H new ATOM 0 HB3 CYS A 23 17.517 -8.303 -7.856 1.00 63.31 H new ATOM 321 N SER A 24 17.725 -10.827 -9.662 1.00 62.22 N ATOM 322 CA SER A 24 18.811 -11.233 -10.547 1.00 42.32 C ATOM 323 C SER A 24 19.188 -10.101 -11.497 1.00 4.53 C ATOM 324 O SER A 24 18.424 -9.748 -12.395 1.00 35.33 O ATOM 325 CB SER A 24 18.409 -12.474 -11.347 1.00 23.52 C ATOM 326 OG SER A 24 19.350 -13.520 -11.173 1.00 60.13 O ATOM 0 H SER A 24 16.834 -10.668 -10.132 1.00 62.22 H new ATOM 0 HA SER A 24 19.678 -11.472 -9.932 1.00 42.32 H new ATOM 0 HB2 SER A 24 17.422 -12.812 -11.029 1.00 23.52 H new ATOM 0 HB3 SER A 24 18.334 -12.220 -12.404 1.00 23.52 H new ATOM 0 HG SER A 24 19.264 -14.163 -11.907 1.00 60.13 H new ATOM 332 N SER A 25 20.374 -9.536 -11.294 1.00 53.21 N ATOM 333 CA SER A 25 20.853 -8.442 -12.130 1.00 62.51 C ATOM 334 C SER A 25 21.212 -8.942 -13.525 1.00 52.10 C ATOM 335 O SER A 25 21.461 -8.149 -14.435 1.00 0.11 O ATOM 336 CB SER A 25 22.070 -7.775 -11.486 1.00 3.21 C ATOM 337 OG SER A 25 22.541 -6.699 -12.278 1.00 24.10 O ATOM 0 H SER A 25 21.021 -9.818 -10.557 1.00 53.21 H new ATOM 0 HA SER A 25 20.051 -7.709 -12.221 1.00 62.51 H new ATOM 0 HB2 SER A 25 21.806 -7.411 -10.493 1.00 3.21 H new ATOM 0 HB3 SER A 25 22.865 -8.510 -11.356 1.00 3.21 H new ATOM 0 HG SER A 25 22.351 -6.880 -13.222 1.00 24.10 H new ATOM 343 N ARG A 26 21.239 -10.260 -13.686 1.00 62.31 N ATOM 344 CA ARG A 26 21.570 -10.867 -14.970 1.00 24.03 C ATOM 345 C ARG A 26 20.501 -10.549 -16.013 1.00 71.54 C ATOM 346 O ARG A 26 20.814 -10.145 -17.132 1.00 33.12 O ATOM 347 CB ARG A 26 21.717 -12.382 -14.820 1.00 32.33 C ATOM 348 CG ARG A 26 22.370 -13.053 -16.017 1.00 34.31 C ATOM 349 CD ARG A 26 23.715 -13.659 -15.650 1.00 74.15 C ATOM 350 NE ARG A 26 23.606 -14.601 -14.539 1.00 34.12 N ATOM 351 CZ ARG A 26 24.644 -15.008 -13.817 1.00 62.23 C ATOM 352 NH1 ARG A 26 25.862 -14.558 -14.088 1.00 4.20 N1+ ATOM 353 NH2 ARG A 26 24.464 -15.867 -12.821 1.00 25.53 N ATOM 0 H ARG A 26 21.036 -10.929 -12.943 1.00 62.31 H new ATOM 0 HA ARG A 26 22.519 -10.449 -15.307 1.00 24.03 H new ATOM 0 HB2 ARG A 26 22.307 -12.595 -13.929 1.00 32.33 H new ATOM 0 HB3 ARG A 26 20.732 -12.820 -14.662 1.00 32.33 H new ATOM 0 HG2 ARG A 26 21.712 -13.832 -16.403 1.00 34.31 H new ATOM 0 HG3 ARG A 26 22.504 -12.324 -16.816 1.00 34.31 H new ATOM 0 HD2 ARG A 26 24.132 -14.169 -16.518 1.00 74.15 H new ATOM 0 HD3 ARG A 26 24.411 -12.863 -15.384 1.00 74.15 H new ATOM 0 HE ARG A 26 22.683 -14.966 -14.305 1.00 34.12 H new ATOM 0 HH11 ARG A 26 26.003 -13.898 -14.852 1.00 4.20 H new ATOM 0 HH12 ARG A 26 26.657 -14.872 -13.532 1.00 4.20 H new ATOM 0 HH21 ARG A 26 23.529 -16.215 -12.610 1.00 25.53 H new ATOM 0 HH22 ARG A 26 25.261 -16.179 -12.267 1.00 25.53 H new ATOM 367 N ASP A 27 19.241 -10.735 -15.636 1.00 53.53 N ATOM 368 CA ASP A 27 18.126 -10.469 -16.537 1.00 64.32 C ATOM 369 C ASP A 27 17.261 -9.329 -16.009 1.00 51.53 C ATOM 370 O ASP A 27 16.285 -8.929 -16.644 1.00 70.30 O ATOM 371 CB ASP A 27 17.277 -11.728 -16.720 1.00 24.43 C ATOM 372 CG ASP A 27 17.396 -12.309 -18.115 1.00 71.42 C ATOM 373 OD1 ASP A 27 18.496 -12.224 -18.701 1.00 61.54 O ATOM 374 OD2 ASP A 27 16.390 -12.848 -18.621 1.00 34.43 O1- ATOM 0 H ASP A 27 18.966 -11.069 -14.712 1.00 53.53 H new ATOM 0 HA ASP A 27 18.535 -10.174 -17.503 1.00 64.32 H new ATOM 0 HB2 ASP A 27 17.582 -12.478 -15.990 1.00 24.43 H new ATOM 0 HB3 ASP A 27 16.233 -11.491 -16.516 1.00 24.43 H new ATOM 379 N LYS A 28 17.624 -8.809 -14.841 1.00 24.22 N ATOM 380 CA LYS A 28 16.883 -7.716 -14.226 1.00 42.13 C ATOM 381 C LYS A 28 15.429 -8.112 -13.983 1.00 72.43 C ATOM 382 O LYS A 28 14.507 -7.412 -14.402 1.00 12.12 O ATOM 383 CB LYS A 28 16.941 -6.470 -15.112 1.00 42.20 C ATOM 384 CG LYS A 28 18.210 -5.655 -14.932 1.00 61.11 C ATOM 385 CD LYS A 28 19.388 -6.291 -15.650 1.00 63.24 C ATOM 386 CE LYS A 28 20.678 -5.528 -15.391 1.00 34.52 C ATOM 387 NZ LYS A 28 20.598 -4.123 -15.878 1.00 25.10 N1+ ATOM 0 H LYS A 28 18.428 -9.128 -14.301 1.00 24.22 H new ATOM 0 HA LYS A 28 17.346 -7.493 -13.265 1.00 42.13 H new ATOM 0 HB2 LYS A 28 16.858 -6.772 -16.156 1.00 42.20 H new ATOM 0 HB3 LYS A 28 16.080 -5.839 -14.894 1.00 42.20 H new ATOM 0 HG2 LYS A 28 18.052 -4.646 -15.313 1.00 61.11 H new ATOM 0 HG3 LYS A 28 18.437 -5.563 -13.870 1.00 61.11 H new ATOM 0 HD2 LYS A 28 19.502 -7.323 -15.320 1.00 63.24 H new ATOM 0 HD3 LYS A 28 19.190 -6.319 -16.721 1.00 63.24 H new ATOM 0 HE2 LYS A 28 20.893 -5.530 -14.322 1.00 34.52 H new ATOM 0 HE3 LYS A 28 21.506 -6.037 -15.884 1.00 34.52 H new ATOM 0 HZ1 LYS A 28 21.539 -3.683 -15.824 1.00 25.10 H new ATOM 0 HZ2 LYS A 28 20.269 -4.116 -16.864 1.00 25.10 H new ATOM 0 HZ3 LYS A 28 19.931 -3.588 -15.286 1.00 25.10 H new ATOM 401 N TRP A 29 15.234 -9.237 -13.305 1.00 31.41 N ATOM 402 CA TRP A 29 13.892 -9.725 -13.006 1.00 42.43 C ATOM 403 C TRP A 29 13.805 -10.234 -11.572 1.00 31.51 C ATOM 404 O TRP A 29 14.759 -10.115 -10.802 1.00 3.13 O ATOM 405 CB TRP A 29 13.503 -10.839 -13.980 1.00 32.13 C ATOM 406 CG TRP A 29 14.516 -11.941 -14.056 1.00 73.24 C ATOM 407 CD1 TRP A 29 15.504 -12.211 -13.153 1.00 40.14 C ATOM 408 CD2 TRP A 29 14.640 -12.920 -15.093 1.00 44.13 C ATOM 409 NE1 TRP A 29 16.235 -13.299 -13.566 1.00 31.43 N ATOM 410 CE2 TRP A 29 15.725 -13.753 -14.752 1.00 72.32 C ATOM 411 CE3 TRP A 29 13.940 -13.176 -16.275 1.00 30.31 C ATOM 412 CZ2 TRP A 29 16.123 -14.819 -15.553 1.00 63.02 C ATOM 413 CZ3 TRP A 29 14.337 -14.236 -17.069 1.00 21.22 C ATOM 414 CH2 TRP A 29 15.420 -15.048 -16.705 1.00 64.04 C ATOM 0 H TRP A 29 15.987 -9.828 -12.952 1.00 31.41 H new ATOM 0 HA TRP A 29 13.196 -8.893 -13.120 1.00 42.43 H new ATOM 0 HB2 TRP A 29 12.543 -11.258 -13.678 1.00 32.13 H new ATOM 0 HB3 TRP A 29 13.366 -10.412 -14.973 1.00 32.13 H new ATOM 0 HD1 TRP A 29 15.685 -11.652 -12.247 1.00 40.14 H new ATOM 0 HE1 TRP A 29 17.029 -13.703 -13.069 1.00 31.43 H new ATOM 0 HE3 TRP A 29 13.103 -12.557 -16.563 1.00 30.31 H new ATOM 0 HZ2 TRP A 29 16.958 -15.445 -15.275 1.00 63.02 H new ATOM 0 HZ3 TRP A 29 13.804 -14.442 -17.985 1.00 21.22 H new ATOM 0 HH2 TRP A 29 15.705 -15.870 -17.345 1.00 64.04 H new ATOM 425 N CYS A 30 12.656 -10.800 -11.218 1.00 44.54 N ATOM 426 CA CYS A 30 12.444 -11.328 -9.875 1.00 1.53 C ATOM 427 C CYS A 30 12.757 -12.821 -9.821 1.00 31.32 C ATOM 428 O CYS A 30 12.850 -13.485 -10.854 1.00 74.25 O ATOM 429 CB CYS A 30 11.002 -11.082 -9.430 1.00 64.32 C ATOM 430 SG CYS A 30 10.756 -9.510 -8.542 1.00 55.01 S ATOM 0 H CYS A 30 11.857 -10.905 -11.843 1.00 44.54 H new ATOM 0 HA CYS A 30 13.121 -10.808 -9.197 1.00 1.53 H new ATOM 0 HB2 CYS A 30 10.355 -11.097 -10.307 1.00 64.32 H new ATOM 0 HB3 CYS A 30 10.686 -11.904 -8.787 1.00 64.32 H new ATOM 435 N LYS A 31 12.918 -13.342 -8.610 1.00 1.34 N ATOM 436 CA LYS A 31 13.219 -14.756 -8.419 1.00 53.31 C ATOM 437 C LYS A 31 12.467 -15.315 -7.216 1.00 30.41 C ATOM 438 O LYS A 31 12.181 -14.593 -6.261 1.00 2.12 O ATOM 439 CB LYS A 31 14.725 -14.958 -8.231 1.00 64.22 C ATOM 440 CG LYS A 31 15.566 -14.309 -9.318 1.00 62.34 C ATOM 441 CD LYS A 31 15.346 -14.977 -10.665 1.00 21.52 C ATOM 442 CE LYS A 31 16.522 -15.864 -11.045 1.00 41.12 C ATOM 443 NZ LYS A 31 16.119 -16.944 -11.989 1.00 11.43 N1+ ATOM 0 H LYS A 31 12.845 -12.806 -7.745 1.00 1.34 H new ATOM 0 HA LYS A 31 12.895 -15.294 -9.310 1.00 53.31 H new ATOM 0 HB2 LYS A 31 15.020 -14.551 -7.264 1.00 64.22 H new ATOM 0 HB3 LYS A 31 14.940 -16.026 -8.206 1.00 64.22 H new ATOM 0 HG2 LYS A 31 15.315 -13.251 -9.390 1.00 62.34 H new ATOM 0 HG3 LYS A 31 16.620 -14.369 -9.049 1.00 62.34 H new ATOM 0 HD2 LYS A 31 14.434 -15.574 -10.632 1.00 21.52 H new ATOM 0 HD3 LYS A 31 15.201 -14.215 -11.431 1.00 21.52 H new ATOM 0 HE2 LYS A 31 17.303 -15.256 -11.501 1.00 41.12 H new ATOM 0 HE3 LYS A 31 16.948 -16.308 -10.145 1.00 41.12 H new ATOM 0 HZ1 LYS A 31 16.948 -17.527 -12.224 1.00 11.43 H new ATOM 0 HZ2 LYS A 31 15.391 -17.540 -11.545 1.00 11.43 H new ATOM 0 HZ3 LYS A 31 15.736 -16.520 -12.858 1.00 11.43 H new ATOM 457 N VAL A 32 12.150 -16.605 -7.268 1.00 34.04 N ATOM 458 CA VAL A 32 11.434 -17.261 -6.180 1.00 65.25 C ATOM 459 C VAL A 32 12.120 -18.560 -5.775 1.00 2.32 C ATOM 460 O VAL A 32 12.442 -19.395 -6.621 1.00 22.20 O ATOM 461 CB VAL A 32 9.976 -17.564 -6.573 1.00 73.43 C ATOM 462 CG1 VAL A 32 9.928 -18.507 -7.765 1.00 11.10 C ATOM 463 CG2 VAL A 32 9.218 -18.149 -5.390 1.00 60.31 C ATOM 0 H VAL A 32 12.378 -17.216 -8.052 1.00 34.04 H new ATOM 0 HA VAL A 32 11.440 -16.572 -5.335 1.00 65.25 H new ATOM 0 HB VAL A 32 9.494 -16.630 -6.861 1.00 73.43 H new ATOM 0 HG11 VAL A 32 8.890 -18.709 -8.027 1.00 11.10 H new ATOM 0 HG12 VAL A 32 10.434 -18.047 -8.614 1.00 11.10 H new ATOM 0 HG13 VAL A 32 10.426 -19.442 -7.509 1.00 11.10 H new ATOM 0 HG21 VAL A 32 8.189 -18.358 -5.684 1.00 60.31 H new ATOM 0 HG22 VAL A 32 9.699 -19.074 -5.071 1.00 60.31 H new ATOM 0 HG23 VAL A 32 9.222 -17.435 -4.566 1.00 60.31 H new ATOM 473 N LEU A 33 12.342 -18.725 -4.475 1.00 35.50 N ATOM 474 CA LEU A 33 12.991 -19.924 -3.956 1.00 75.13 C ATOM 475 C LEU A 33 12.044 -21.119 -4.003 1.00 13.13 C ATOM 476 O LEU A 33 10.841 -20.980 -3.782 1.00 43.41 O ATOM 477 CB LEU A 33 13.464 -19.690 -2.520 1.00 4.12 C ATOM 478 CG LEU A 33 14.416 -18.512 -2.310 1.00 42.40 C ATOM 479 CD1 LEU A 33 14.260 -17.942 -0.909 1.00 61.02 C ATOM 480 CD2 LEU A 33 15.855 -18.941 -2.556 1.00 62.44 C ATOM 0 H LEU A 33 12.082 -18.044 -3.762 1.00 35.50 H new ATOM 0 HA LEU A 33 13.854 -20.142 -4.586 1.00 75.13 H new ATOM 0 HB2 LEU A 33 12.587 -19.539 -1.890 1.00 4.12 H new ATOM 0 HB3 LEU A 33 13.957 -20.597 -2.169 1.00 4.12 H new ATOM 0 HG LEU A 33 14.162 -17.731 -3.027 1.00 42.40 H new ATOM 0 HD11 LEU A 33 14.946 -17.105 -0.778 1.00 61.02 H new ATOM 0 HD12 LEU A 33 13.235 -17.597 -0.768 1.00 61.02 H new ATOM 0 HD13 LEU A 33 14.487 -18.715 -0.174 1.00 61.02 H new ATOM 0 HD21 LEU A 33 16.519 -18.091 -2.402 1.00 62.44 H new ATOM 0 HD22 LEU A 33 16.120 -19.739 -1.863 1.00 62.44 H new ATOM 0 HD23 LEU A 33 15.957 -19.301 -3.580 1.00 62.44 H new