USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 182 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 HIS : no HE2:sc= -2.62 K(o=-2.6,f=-10!) USER MOD Set 1.2: A 28 TYR OH : rot 8:sc=-0.00342 USER MOD Set 2.1: A 6 CYS SG : rot 121:sc= -21.4! USER MOD Set 2.2: A 20 CYS SG : rot -2:sc= 0.26 USER MOD Set 2.3: A 25 CYS SG : rot -87:sc= -20.2! USER MOD Single : A 5 ASN : amide:sc= -0.0381 X(o=-0.038,f=-0.34) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN :FLIP amide:sc= -0.411 F(o=-2,f=-0.41) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.889 X(o=-0.89,f=-0.4) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.1 X(o=-1.1,f=-1.3) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N ASN A 5 7.202 6.388 -4.912 1.00 54.31 N ATOM 53 CA ASN A 5 8.283 6.399 -3.934 1.00 2.42 C ATOM 54 C ASN A 5 7.953 7.328 -2.769 1.00 24.53 C ATOM 55 O ASN A 5 7.809 8.538 -2.946 1.00 30.50 O ATOM 56 CB ASN A 5 9.592 6.837 -4.595 1.00 11.34 C ATOM 57 CG ASN A 5 9.715 6.337 -6.021 1.00 22.12 C ATOM 58 OD1 ASN A 5 9.349 5.202 -6.326 1.00 24.20 O ATOM 59 ND2 ASN A 5 10.233 7.184 -6.902 1.00 41.53 N ATOM 0 HA ASN A 5 8.400 5.387 -3.547 1.00 2.42 H new ATOM 0 HB2 ASN A 5 9.653 7.925 -4.588 1.00 11.34 H new ATOM 0 HB3 ASN A 5 10.433 6.467 -4.009 1.00 11.34 H new ATOM 0 HD21 ASN A 5 10.341 6.903 -7.877 1.00 41.53 H new ATOM 0 HD22 ASN A 5 10.523 8.116 -6.604 1.00 41.53 H new ATOM 66 N CYS A 6 7.836 6.753 -1.576 1.00 70.45 N ATOM 67 CA CYS A 6 7.524 7.527 -0.381 1.00 75.42 C ATOM 68 C CYS A 6 8.476 8.709 -0.234 1.00 45.45 C ATOM 69 O CYS A 6 8.116 9.744 0.328 1.00 65.41 O ATOM 70 CB CYS A 6 7.601 6.638 0.862 1.00 71.01 C ATOM 71 SG CYS A 6 5.978 6.187 1.555 1.00 20.44 S ATOM 0 H CYS A 6 7.953 5.753 -1.412 1.00 70.45 H new ATOM 0 HA CYS A 6 6.509 7.912 -0.482 1.00 75.42 H new ATOM 0 HB2 CYS A 6 8.143 5.726 0.611 1.00 71.01 H new ATOM 0 HB3 CYS A 6 8.181 7.152 1.628 1.00 71.01 H new ATOM 0 HG CYS A 6 5.851 4.893 1.556 1.00 20.44 H new ATOM 76 N ARG A 7 9.693 8.549 -0.745 1.00 21.45 N ATOM 77 CA ARG A 7 10.698 9.602 -0.670 1.00 2.03 C ATOM 78 C ARG A 7 10.181 10.893 -1.298 1.00 71.43 C ATOM 79 O ARG A 7 9.892 11.864 -0.600 1.00 2.45 O ATOM 80 CB ARG A 7 11.984 9.160 -1.371 1.00 50.31 C ATOM 81 CG ARG A 7 13.179 9.049 -0.439 1.00 1.04 C ATOM 82 CD ARG A 7 14.490 9.222 -1.190 1.00 12.12 C ATOM 83 NE ARG A 7 15.316 8.019 -1.133 1.00 3.40 N ATOM 84 CZ ARG A 7 16.440 7.867 -1.824 1.00 63.32 C ATOM 85 NH1 ARG A 7 16.870 8.836 -2.620 1.00 51.11 N ATOM 86 NH2 ARG A 7 17.138 6.743 -1.719 1.00 75.44 N ATOM 0 H ARG A 7 10.006 7.700 -1.215 1.00 21.45 H new ATOM 0 HA ARG A 7 10.912 9.791 0.382 1.00 2.03 H new ATOM 0 HB2 ARG A 7 11.815 8.194 -1.847 1.00 50.31 H new ATOM 0 HB3 ARG A 7 12.218 9.870 -2.164 1.00 50.31 H new ATOM 0 HG2 ARG A 7 13.104 9.805 0.342 1.00 1.04 H new ATOM 0 HG3 ARG A 7 13.167 8.078 0.055 1.00 1.04 H new ATOM 0 HD2 ARG A 7 14.282 9.470 -2.231 1.00 12.12 H new ATOM 0 HD3 ARG A 7 15.042 10.061 -0.767 1.00 12.12 H new ATOM 0 HE ARG A 7 15.013 7.254 -0.530 1.00 3.40 H new ATOM 0 HH11 ARG A 7 16.337 9.702 -2.703 1.00 51.11 H new ATOM 0 HH12 ARG A 7 17.734 8.716 -3.149 1.00 51.11 H new ATOM 0 HH21 ARG A 7 16.811 5.995 -1.107 1.00 75.44 H new ATOM 0 HH22 ARG A 7 18.001 6.627 -2.250 1.00 75.44 H new ATOM 100 N LYS A 8 10.067 10.895 -2.622 1.00 54.41 N ATOM 101 CA LYS A 8 9.584 12.065 -3.346 1.00 53.23 C ATOM 102 C LYS A 8 8.119 12.340 -3.022 1.00 31.24 C ATOM 103 O LYS A 8 7.685 13.492 -2.991 1.00 61.33 O ATOM 104 CB LYS A 8 9.754 11.863 -4.854 1.00 13.22 C ATOM 105 CG LYS A 8 10.156 13.127 -5.595 1.00 75.52 C ATOM 106 CD LYS A 8 11.666 13.256 -5.699 1.00 30.40 C ATOM 107 CE LYS A 8 12.121 13.332 -7.148 1.00 75.05 C ATOM 108 NZ LYS A 8 13.572 13.648 -7.259 1.00 34.22 N ATOM 0 H LYS A 8 10.303 10.099 -3.215 1.00 54.41 H new ATOM 0 HA LYS A 8 10.175 12.925 -3.031 1.00 53.23 H new ATOM 0 HB2 LYS A 8 10.508 11.095 -5.027 1.00 13.22 H new ATOM 0 HB3 LYS A 8 8.818 11.490 -5.270 1.00 13.22 H new ATOM 0 HG2 LYS A 8 9.721 13.118 -6.594 1.00 75.52 H new ATOM 0 HG3 LYS A 8 9.750 13.997 -5.079 1.00 75.52 H new ATOM 0 HD2 LYS A 8 11.993 14.149 -5.167 1.00 30.40 H new ATOM 0 HD3 LYS A 8 12.139 12.403 -5.212 1.00 30.40 H new ATOM 0 HE2 LYS A 8 11.918 12.382 -7.643 1.00 75.05 H new ATOM 0 HE3 LYS A 8 11.543 14.094 -7.671 1.00 75.05 H new ATOM 0 HZ1 LYS A 8 13.842 13.691 -8.262 1.00 34.22 H new ATOM 0 HZ2 LYS A 8 13.763 14.566 -6.810 1.00 34.22 H new ATOM 0 HZ3 LYS A 8 14.126 12.908 -6.783 1.00 34.22 H new ATOM 122 N TYR A 9 7.362 11.276 -2.778 1.00 62.51 N ATOM 123 CA TYR A 9 5.946 11.402 -2.456 1.00 53.33 C ATOM 124 C TYR A 9 5.745 12.251 -1.204 1.00 63.23 C ATOM 125 O TYR A 9 4.789 13.021 -1.108 1.00 23.10 O ATOM 126 CB TYR A 9 5.321 10.021 -2.255 1.00 23.52 C ATOM 127 CG TYR A 9 3.970 10.060 -1.579 1.00 35.34 C ATOM 128 CD1 TYR A 9 2.837 10.472 -2.269 1.00 52.13 C ATOM 129 CD2 TYR A 9 3.825 9.683 -0.249 1.00 1.11 C ATOM 130 CE1 TYR A 9 1.600 10.510 -1.655 1.00 40.11 C ATOM 131 CE2 TYR A 9 2.592 9.717 0.373 1.00 31.50 C ATOM 132 CZ TYR A 9 1.483 10.131 -0.334 1.00 53.21 C ATOM 133 OH TYR A 9 0.252 10.166 0.281 1.00 42.20 O ATOM 0 H TYR A 9 7.706 10.316 -2.797 1.00 62.51 H new ATOM 0 HA TYR A 9 5.453 11.898 -3.292 1.00 53.33 H new ATOM 0 HB2 TYR A 9 5.219 9.533 -3.224 1.00 23.52 H new ATOM 0 HB3 TYR A 9 5.998 9.408 -1.660 1.00 23.52 H new ATOM 0 HD1 TYR A 9 2.925 10.768 -3.304 1.00 52.13 H new ATOM 0 HD2 TYR A 9 4.691 9.358 0.308 1.00 1.11 H new ATOM 0 HE1 TYR A 9 0.730 10.835 -2.206 1.00 40.11 H new ATOM 0 HE2 TYR A 9 2.497 9.421 1.407 1.00 31.50 H new ATOM 0 HH TYR A 9 0.342 9.867 1.210 1.00 42.20 H new ATOM 143 N CYS A 10 6.655 12.104 -0.247 1.00 13.35 N ATOM 144 CA CYS A 10 6.581 12.856 1.001 1.00 74.25 C ATOM 145 C CYS A 10 7.377 14.153 0.902 1.00 43.52 C ATOM 146 O CYS A 10 6.964 15.188 1.425 1.00 72.22 O ATOM 147 CB CYS A 10 7.105 12.010 2.162 1.00 21.52 C ATOM 148 SG CYS A 10 6.238 12.293 3.739 1.00 20.31 S ATOM 0 H CYS A 10 7.452 11.471 -0.311 1.00 13.35 H new ATOM 0 HA CYS A 10 5.536 13.105 1.185 1.00 74.25 H new ATOM 0 HB2 CYS A 10 7.020 10.956 1.897 1.00 21.52 H new ATOM 0 HB3 CYS A 10 8.166 12.219 2.300 1.00 21.52 H new ATOM 153 N GLN A 11 8.521 14.089 0.228 1.00 51.35 N ATOM 154 CA GLN A 11 9.375 15.259 0.061 1.00 64.02 C ATOM 155 C GLN A 11 8.611 16.402 -0.599 1.00 10.01 C ATOM 156 O GLN A 11 8.973 17.570 -0.454 1.00 25.44 O ATOM 157 CB GLN A 11 10.606 14.903 -0.776 1.00 33.15 C ATOM 158 CG GLN A 11 11.643 14.090 -0.017 1.00 13.41 C ATOM 159 CD GLN A 11 12.541 13.286 -0.936 1.00 53.31 C ATOM 160 OE1 GLN A 11 12.997 12.134 -0.459 1.00 13.02 O flip ATOM 161 NE2 GLN A 11 12.822 13.696 -2.063 1.00 50.12 N flip ATOM 0 H GLN A 11 8.878 13.240 -0.211 1.00 51.35 H new ATOM 0 HA GLN A 11 9.698 15.585 1.050 1.00 64.02 H new ATOM 0 HB2 GLN A 11 10.288 14.341 -1.654 1.00 33.15 H new ATOM 0 HB3 GLN A 11 11.069 15.822 -1.136 1.00 33.15 H new ATOM 0 HG2 GLN A 11 12.254 14.761 0.586 1.00 13.41 H new ATOM 0 HG3 GLN A 11 11.136 13.414 0.672 1.00 13.41 H new ATOM 0 HE21 GLN A 11 12.449 14.588 -2.389 1.00 50.12 H new ATOM 0 HE22 GLN A 11 13.428 13.144 -2.670 1.00 50.12 H new ATOM 170 N ASP A 12 7.552 16.058 -1.324 1.00 45.21 N ATOM 171 CA ASP A 12 6.736 17.056 -2.006 1.00 20.30 C ATOM 172 C ASP A 12 5.783 17.737 -1.029 1.00 52.54 C ATOM 173 O ASP A 12 5.342 18.864 -1.259 1.00 74.32 O ATOM 174 CB ASP A 12 5.944 16.407 -3.142 1.00 40.45 C ATOM 175 CG ASP A 12 5.410 17.426 -4.131 1.00 22.34 C ATOM 176 OD1 ASP A 12 6.227 18.162 -4.722 1.00 14.51 O ATOM 177 OD2 ASP A 12 4.176 17.487 -4.312 1.00 71.50 O ATOM 0 H ASP A 12 7.239 15.096 -1.454 1.00 45.21 H new ATOM 0 HA ASP A 12 7.402 17.812 -2.423 1.00 20.30 H new ATOM 0 HB2 ASP A 12 6.582 15.696 -3.666 1.00 40.45 H new ATOM 0 HB3 ASP A 12 5.112 15.840 -2.724 1.00 40.45 H new ATOM 182 N LYS A 13 5.468 17.047 0.061 1.00 13.02 N ATOM 183 CA LYS A 13 4.567 17.584 1.074 1.00 51.50 C ATOM 184 C LYS A 13 5.340 18.014 2.317 1.00 33.40 C ATOM 185 O LYS A 13 4.751 18.435 3.311 1.00 14.23 O ATOM 186 CB LYS A 13 3.511 16.543 1.451 1.00 30.02 C ATOM 187 CG LYS A 13 4.087 15.164 1.723 1.00 74.14 C ATOM 188 CD LYS A 13 2.998 14.166 2.080 1.00 61.45 C ATOM 189 CE LYS A 13 2.885 13.979 3.585 1.00 60.32 C ATOM 190 NZ LYS A 13 1.542 14.373 4.093 1.00 20.13 N ATOM 0 H LYS A 13 5.824 16.113 0.266 1.00 13.02 H new ATOM 0 HA LYS A 13 4.071 18.460 0.655 1.00 51.50 H new ATOM 0 HB2 LYS A 13 2.975 16.885 2.337 1.00 30.02 H new ATOM 0 HB3 LYS A 13 2.781 16.470 0.645 1.00 30.02 H new ATOM 0 HG2 LYS A 13 4.628 14.815 0.844 1.00 74.14 H new ATOM 0 HG3 LYS A 13 4.808 15.224 2.538 1.00 74.14 H new ATOM 0 HD2 LYS A 13 2.043 14.510 1.682 1.00 61.45 H new ATOM 0 HD3 LYS A 13 3.213 13.207 1.608 1.00 61.45 H new ATOM 0 HE2 LYS A 13 3.077 12.936 3.837 1.00 60.32 H new ATOM 0 HE3 LYS A 13 3.651 14.573 4.083 1.00 60.32 H new ATOM 0 HZ1 LYS A 13 1.505 14.231 5.123 1.00 20.13 H new ATOM 0 HZ2 LYS A 13 1.369 15.375 3.875 1.00 20.13 H new ATOM 0 HZ3 LYS A 13 0.813 13.788 3.636 1.00 20.13 H new ATOM 204 N GLY A 14 6.663 17.904 2.253 1.00 44.33 N ATOM 205 CA GLY A 14 7.495 18.286 3.379 1.00 12.32 C ATOM 206 C GLY A 14 8.091 17.089 4.092 1.00 64.22 C ATOM 207 O GLY A 14 7.452 16.492 4.958 1.00 64.45 O ATOM 0 H GLY A 14 7.174 17.557 1.441 1.00 44.33 H new ATOM 0 HA2 GLY A 14 8.299 18.934 3.029 1.00 12.32 H new ATOM 0 HA3 GLY A 14 6.901 18.867 4.085 1.00 12.32 H new ATOM 211 N ALA A 15 9.319 16.736 3.726 1.00 24.12 N ATOM 212 CA ALA A 15 10.002 15.602 4.337 1.00 41.11 C ATOM 213 C ALA A 15 11.416 15.452 3.787 1.00 25.20 C ATOM 214 O ALA A 15 11.648 15.620 2.590 1.00 62.13 O ATOM 215 CB ALA A 15 9.208 14.324 4.112 1.00 52.10 C ATOM 0 H ALA A 15 9.861 17.219 3.010 1.00 24.12 H new ATOM 0 HA ALA A 15 10.075 15.788 5.409 1.00 41.11 H new ATOM 0 HB1 ALA A 15 9.730 13.486 4.573 1.00 52.10 H new ATOM 0 HB2 ALA A 15 8.219 14.427 4.559 1.00 52.10 H new ATOM 0 HB3 ALA A 15 9.105 14.143 3.042 1.00 52.10 H new ATOM 221 N ARG A 16 12.359 15.135 4.669 1.00 12.21 N ATOM 222 CA ARG A 16 13.751 14.964 4.272 1.00 40.44 C ATOM 223 C ARG A 16 13.945 13.649 3.522 1.00 1.52 C ATOM 224 O ARG A 16 14.762 13.560 2.607 1.00 40.22 O ATOM 225 CB ARG A 16 14.663 15.003 5.500 1.00 53.35 C ATOM 226 CG ARG A 16 15.558 16.230 5.554 1.00 3.15 C ATOM 227 CD ARG A 16 15.286 17.063 6.797 1.00 50.51 C ATOM 228 NE ARG A 16 14.126 17.934 6.628 1.00 12.34 N ATOM 229 CZ ARG A 16 13.867 18.974 7.414 1.00 34.40 C ATOM 230 NH1 ARG A 16 14.682 19.270 8.417 1.00 54.21 N ATOM 231 NH2 ARG A 16 12.791 19.719 7.197 1.00 75.01 N ATOM 0 H ARG A 16 12.184 14.991 5.664 1.00 12.21 H new ATOM 0 HA ARG A 16 14.016 15.785 3.606 1.00 40.44 H new ATOM 0 HB2 ARG A 16 14.049 14.972 6.400 1.00 53.35 H new ATOM 0 HB3 ARG A 16 15.286 14.109 5.508 1.00 53.35 H new ATOM 0 HG2 ARG A 16 16.603 15.920 5.544 1.00 3.15 H new ATOM 0 HG3 ARG A 16 15.397 16.839 4.664 1.00 3.15 H new ATOM 0 HD2 ARG A 16 15.122 16.402 7.648 1.00 50.51 H new ATOM 0 HD3 ARG A 16 16.163 17.668 7.027 1.00 50.51 H new ATOM 0 HE ARG A 16 13.479 17.733 5.865 1.00 12.34 H new ATOM 0 HH11 ARG A 16 15.510 18.699 8.587 1.00 54.21 H new ATOM 0 HH12 ARG A 16 14.481 20.069 9.019 1.00 54.21 H new ATOM 0 HH21 ARG A 16 12.162 19.494 6.426 1.00 75.01 H new ATOM 0 HH22 ARG A 16 12.593 20.517 7.801 1.00 75.01 H new ATOM 245 N ASN A 17 13.188 12.631 3.918 1.00 2.34 N ATOM 246 CA ASN A 17 13.278 11.321 3.285 1.00 33.41 C ATOM 247 C ASN A 17 11.995 10.523 3.501 1.00 1.33 C ATOM 248 O ASN A 17 11.055 11.000 4.135 1.00 54.21 O ATOM 249 CB ASN A 17 14.474 10.544 3.839 1.00 32.02 C ATOM 250 CG ASN A 17 15.080 9.606 2.813 1.00 42.51 C ATOM 251 OD1 ASN A 17 15.729 10.044 1.863 1.00 40.33 O ATOM 252 ND2 ASN A 17 14.870 8.309 3.001 1.00 65.35 N ATOM 0 H ASN A 17 12.506 12.688 4.674 1.00 2.34 H new ATOM 0 HA ASN A 17 13.416 11.472 2.214 1.00 33.41 H new ATOM 0 HB2 ASN A 17 15.235 11.247 4.178 1.00 32.02 H new ATOM 0 HB3 ASN A 17 14.159 9.970 4.710 1.00 32.02 H new ATOM 0 HD21 ASN A 17 15.253 7.630 2.343 1.00 65.35 H new ATOM 0 HD22 ASN A 17 14.326 7.991 3.803 1.00 65.35 H new ATOM 259 N GLY A 18 11.965 9.305 2.970 1.00 63.31 N ATOM 260 CA GLY A 18 10.794 8.460 3.116 1.00 42.22 C ATOM 261 C GLY A 18 10.938 7.139 2.387 1.00 54.14 C ATOM 262 O GLY A 18 11.792 6.993 1.513 1.00 63.05 O ATOM 0 H GLY A 18 12.731 8.888 2.441 1.00 63.31 H new ATOM 0 HA2 GLY A 18 10.617 8.270 4.175 1.00 42.22 H new ATOM 0 HA3 GLY A 18 9.919 8.988 2.736 1.00 42.22 H new ATOM 266 N LYS A 19 10.100 6.172 2.747 1.00 40.54 N ATOM 267 CA LYS A 19 10.136 4.856 2.121 1.00 24.24 C ATOM 268 C LYS A 19 8.886 4.054 2.469 1.00 61.05 C ATOM 269 O LYS A 19 8.012 4.530 3.193 1.00 11.43 O ATOM 270 CB LYS A 19 11.385 4.091 2.567 1.00 42.44 C ATOM 271 CG LYS A 19 11.964 4.585 3.881 1.00 30.03 C ATOM 272 CD LYS A 19 12.774 3.503 4.575 1.00 31.33 C ATOM 273 CE LYS A 19 13.676 4.086 5.652 1.00 31.23 C ATOM 274 NZ LYS A 19 15.095 3.673 5.470 1.00 2.41 N ATOM 0 H LYS A 19 9.387 6.276 3.469 1.00 40.54 H new ATOM 0 HA LYS A 19 10.168 4.996 1.040 1.00 24.24 H new ATOM 0 HB2 LYS A 19 11.138 3.034 2.663 1.00 42.44 H new ATOM 0 HB3 LYS A 19 12.146 4.171 1.791 1.00 42.44 H new ATOM 0 HG2 LYS A 19 12.597 5.453 3.697 1.00 30.03 H new ATOM 0 HG3 LYS A 19 11.156 4.912 4.535 1.00 30.03 H new ATOM 0 HD2 LYS A 19 12.100 2.772 5.020 1.00 31.33 H new ATOM 0 HD3 LYS A 19 13.379 2.972 3.840 1.00 31.33 H new ATOM 0 HE2 LYS A 19 13.609 5.174 5.632 1.00 31.23 H new ATOM 0 HE3 LYS A 19 13.327 3.763 6.633 1.00 31.23 H new ATOM 0 HZ1 LYS A 19 15.677 4.091 6.224 1.00 2.41 H new ATOM 0 HZ2 LYS A 19 15.163 2.636 5.514 1.00 2.41 H new ATOM 0 HZ3 LYS A 19 15.437 4.003 4.545 1.00 2.41 H new ATOM 288 N CYS A 20 8.808 2.834 1.948 1.00 33.21 N ATOM 289 CA CYS A 20 7.665 1.965 2.203 1.00 23.14 C ATOM 290 C CYS A 20 7.895 1.116 3.450 1.00 5.04 C ATOM 291 O CYS A 20 9.028 0.743 3.760 1.00 53.54 O ATOM 292 CB CYS A 20 7.407 1.060 0.997 1.00 30.44 C ATOM 293 SG CYS A 20 6.185 1.721 -0.180 1.00 74.24 S ATOM 0 H CYS A 20 9.523 2.425 1.347 1.00 33.21 H new ATOM 0 HA CYS A 20 6.791 2.595 2.370 1.00 23.14 H new ATOM 0 HB2 CYS A 20 8.348 0.894 0.473 1.00 30.44 H new ATOM 0 HB3 CYS A 20 7.065 0.088 1.352 1.00 30.44 H new ATOM 0 HG CYS A 20 5.713 2.845 0.270 1.00 74.24 H new ATOM 298 N ILE A 21 6.815 0.814 4.162 1.00 55.43 N ATOM 299 CA ILE A 21 6.898 0.009 5.374 1.00 64.25 C ATOM 300 C ILE A 21 5.813 -1.062 5.398 1.00 12.11 C ATOM 301 O ILE A 21 4.796 -0.945 4.716 1.00 51.31 O ATOM 302 CB ILE A 21 6.774 0.879 6.638 1.00 51.30 C ATOM 303 CG1 ILE A 21 7.199 0.085 7.874 1.00 21.35 C ATOM 304 CG2 ILE A 21 5.348 1.388 6.793 1.00 63.43 C ATOM 305 CD1 ILE A 21 7.923 0.918 8.908 1.00 24.05 C ATOM 0 H ILE A 21 5.871 1.115 3.920 1.00 55.43 H new ATOM 0 HA ILE A 21 7.877 -0.470 5.368 1.00 64.25 H new ATOM 0 HB ILE A 21 7.437 1.738 6.536 1.00 51.30 H new ATOM 0 HG12 ILE A 21 6.315 -0.360 8.332 1.00 21.35 H new ATOM 0 HG13 ILE A 21 7.845 -0.736 7.564 1.00 21.35 H new ATOM 0 HG21 ILE A 21 5.276 2.001 7.691 1.00 63.43 H new ATOM 0 HG22 ILE A 21 5.079 1.986 5.923 1.00 63.43 H new ATOM 0 HG23 ILE A 21 4.667 0.541 6.877 1.00 63.43 H new ATOM 0 HD11 ILE A 21 8.194 0.290 9.756 1.00 24.05 H new ATOM 0 HD12 ILE A 21 8.825 1.342 8.467 1.00 24.05 H new ATOM 0 HD13 ILE A 21 7.272 1.724 9.247 1.00 24.05 H new ATOM 317 N ASN A 22 6.036 -2.105 6.191 1.00 60.01 N ATOM 318 CA ASN A 22 5.076 -3.197 6.306 1.00 50.20 C ATOM 319 C ASN A 22 3.647 -2.664 6.338 1.00 11.50 C ATOM 320 O ASN A 22 2.838 -2.972 5.463 1.00 64.33 O ATOM 321 CB ASN A 22 5.354 -4.018 7.567 1.00 43.42 C ATOM 322 CG ASN A 22 4.308 -5.090 7.801 1.00 21.12 C ATOM 323 OD1 ASN A 22 4.272 -6.102 7.101 1.00 43.24 O ATOM 324 ND2 ASN A 22 3.449 -4.873 8.791 1.00 45.33 N ATOM 0 H ASN A 22 6.873 -2.217 6.763 1.00 60.01 H new ATOM 0 HA ASN A 22 5.187 -3.838 5.431 1.00 50.20 H new ATOM 0 HB2 ASN A 22 6.336 -4.484 7.485 1.00 43.42 H new ATOM 0 HB3 ASN A 22 5.388 -3.353 8.430 1.00 43.42 H new ATOM 0 HD21 ASN A 22 2.723 -5.560 8.996 1.00 45.33 H new ATOM 0 HD22 ASN A 22 3.516 -4.020 9.346 1.00 45.33 H new ATOM 331 N SER A 23 3.343 -1.861 7.353 1.00 44.41 N ATOM 332 CA SER A 23 2.011 -1.286 7.501 1.00 22.43 C ATOM 333 C SER A 23 1.552 -0.636 6.200 1.00 41.31 C ATOM 334 O SER A 23 0.400 -0.781 5.793 1.00 23.32 O ATOM 335 CB SER A 23 2.000 -0.256 8.632 1.00 41.42 C ATOM 336 OG SER A 23 1.727 -0.870 9.879 1.00 2.13 O ATOM 0 H SER A 23 4.001 -1.594 8.085 1.00 44.41 H new ATOM 0 HA SER A 23 1.319 -2.092 7.747 1.00 22.43 H new ATOM 0 HB2 SER A 23 2.964 0.250 8.676 1.00 41.42 H new ATOM 0 HB3 SER A 23 1.249 0.506 8.426 1.00 41.42 H new ATOM 0 HG SER A 23 1.727 -0.191 10.585 1.00 2.13 H new ATOM 342 N ASN A 24 2.463 0.083 5.552 1.00 51.04 N ATOM 343 CA ASN A 24 2.153 0.757 4.296 1.00 14.43 C ATOM 344 C ASN A 24 3.311 1.646 3.855 1.00 3.54 C ATOM 345 O ASN A 24 4.084 1.284 2.968 1.00 60.31 O ATOM 346 CB ASN A 24 0.880 1.594 4.444 1.00 43.41 C ATOM 347 CG ASN A 24 -0.308 0.970 3.738 1.00 44.14 C ATOM 348 OD1 ASN A 24 -1.328 0.675 4.359 1.00 35.31 O ATOM 349 ND2 ASN A 24 -0.179 0.766 2.432 1.00 51.13 N ATOM 0 H ASN A 24 3.421 0.214 5.876 1.00 51.04 H new ATOM 0 HA ASN A 24 1.993 -0.005 3.533 1.00 14.43 H new ATOM 0 HB2 ASN A 24 0.648 1.714 5.502 1.00 43.41 H new ATOM 0 HB3 ASN A 24 1.056 2.592 4.041 1.00 43.41 H new ATOM 0 HD21 ASN A 24 -0.945 0.349 1.903 1.00 51.13 H new ATOM 0 HD22 ASN A 24 0.686 1.027 1.958 1.00 51.13 H new ATOM 356 N CYS A 25 3.427 2.813 4.482 1.00 75.32 N ATOM 357 CA CYS A 25 4.490 3.755 4.156 1.00 63.34 C ATOM 358 C CYS A 25 4.896 4.563 5.384 1.00 4.53 C ATOM 359 O CYS A 25 4.184 4.587 6.389 1.00 65.22 O ATOM 360 CB CYS A 25 4.041 4.697 3.037 1.00 34.21 C ATOM 361 SG CYS A 25 5.257 4.892 1.695 1.00 31.31 S ATOM 0 H CYS A 25 2.797 3.128 5.219 1.00 75.32 H new ATOM 0 HA CYS A 25 5.355 3.185 3.816 1.00 63.34 H new ATOM 0 HB2 CYS A 25 3.108 4.324 2.615 1.00 34.21 H new ATOM 0 HB3 CYS A 25 3.828 5.677 3.465 1.00 34.21 H new ATOM 0 HG CYS A 25 6.085 5.848 1.995 1.00 31.31 H new ATOM 366 N HIS A 26 6.046 5.226 5.297 1.00 75.15 N ATOM 367 CA HIS A 26 6.547 6.037 6.400 1.00 34.05 C ATOM 368 C HIS A 26 7.637 6.991 5.922 1.00 11.14 C ATOM 369 O HIS A 26 8.582 6.582 5.247 1.00 11.20 O ATOM 370 CB HIS A 26 7.089 5.141 7.514 1.00 21.12 C ATOM 371 CG HIS A 26 8.308 4.366 7.119 1.00 61.41 C ATOM 372 ND1 HIS A 26 8.497 3.855 5.852 1.00 21.21 N ATOM 373 CD2 HIS A 26 9.405 4.016 7.831 1.00 13.33 C ATOM 374 CE1 HIS A 26 9.656 3.223 5.803 1.00 44.32 C ATOM 375 NE2 HIS A 26 10.227 3.307 6.991 1.00 43.00 N ATOM 0 H HIS A 26 6.648 5.217 4.473 1.00 75.15 H new ATOM 0 HA HIS A 26 5.718 6.628 6.790 1.00 34.05 H new ATOM 0 HB2 HIS A 26 7.325 5.757 8.382 1.00 21.12 H new ATOM 0 HB3 HIS A 26 6.309 4.444 7.821 1.00 21.12 H new ATOM 0 HD1 HIS A 26 7.844 3.950 5.074 1.00 21.21 H new ATOM 0 HD2 HIS A 26 9.598 4.251 8.867 1.00 13.33 H new ATOM 0 HE1 HIS A 26 10.067 2.723 4.939 1.00 44.32 H new ATOM 383 N CYS A 27 7.499 8.264 6.276 1.00 1.44 N ATOM 384 CA CYS A 27 8.471 9.278 5.883 1.00 32.51 C ATOM 385 C CYS A 27 9.522 9.475 6.972 1.00 73.02 C ATOM 386 O CYS A 27 9.487 8.814 8.010 1.00 12.21 O ATOM 387 CB CYS A 27 7.766 10.604 5.592 1.00 4.22 C ATOM 388 SG CYS A 27 6.274 10.443 4.560 1.00 31.12 S ATOM 0 H CYS A 27 6.723 8.619 6.835 1.00 1.44 H new ATOM 0 HA CYS A 27 8.972 8.935 4.978 1.00 32.51 H new ATOM 0 HB2 CYS A 27 7.492 11.072 6.537 1.00 4.22 H new ATOM 0 HB3 CYS A 27 8.467 11.275 5.096 1.00 4.22 H new ATOM 393 N TYR A 28 10.455 10.388 6.727 1.00 55.31 N ATOM 394 CA TYR A 28 11.517 10.672 7.685 1.00 72.24 C ATOM 395 C TYR A 28 11.856 12.159 7.698 1.00 50.24 C ATOM 396 O TYR A 28 12.209 12.736 6.669 1.00 64.02 O ATOM 397 CB TYR A 28 12.766 9.855 7.349 1.00 10.30 C ATOM 398 CG TYR A 28 12.633 8.385 7.674 1.00 63.55 C ATOM 399 CD1 TYR A 28 11.908 7.534 6.849 1.00 33.42 C ATOM 400 CD2 TYR A 28 13.235 7.846 8.804 1.00 33.34 C ATOM 401 CE1 TYR A 28 11.783 6.189 7.142 1.00 3.44 C ATOM 402 CE2 TYR A 28 13.117 6.502 9.105 1.00 51.43 C ATOM 403 CZ TYR A 28 12.390 5.679 8.271 1.00 72.50 C ATOM 404 OH TYR A 28 12.269 4.340 8.566 1.00 65.22 O ATOM 0 H TYR A 28 10.498 10.944 5.873 1.00 55.31 H new ATOM 0 HA TYR A 28 11.162 10.391 8.677 1.00 72.24 H new ATOM 0 HB2 TYR A 28 12.987 9.965 6.287 1.00 10.30 H new ATOM 0 HB3 TYR A 28 13.616 10.264 7.896 1.00 10.30 H new ATOM 0 HD1 TYR A 28 11.434 7.930 5.963 1.00 33.42 H new ATOM 0 HD2 TYR A 28 13.805 8.488 9.459 1.00 33.34 H new ATOM 0 HE1 TYR A 28 11.214 5.542 6.491 1.00 3.44 H new ATOM 0 HE2 TYR A 28 13.591 6.099 9.988 1.00 51.43 H new ATOM 0 HH TYR A 28 11.836 3.878 7.818 1.00 65.22 H new ATOM 414 N TYR A 29 11.746 12.774 8.870 1.00 62.20 N ATOM 415 CA TYR A 29 12.039 14.194 9.019 1.00 42.45 C ATOM 416 C TYR A 29 13.413 14.405 9.647 1.00 64.51 C ATOM 417 O TYR A 29 14.438 14.103 9.037 1.00 30.43 O ATOM 418 CB TYR A 29 10.966 14.871 9.873 1.00 3.24 C ATOM 419 CG TYR A 29 9.556 14.475 9.500 1.00 53.20 C ATOM 420 CD1 TYR A 29 9.172 14.371 8.168 1.00 10.15 C ATOM 421 CD2 TYR A 29 8.606 14.206 10.478 1.00 4.21 C ATOM 422 CE1 TYR A 29 7.884 14.010 7.822 1.00 1.44 C ATOM 423 CE2 TYR A 29 7.317 13.843 10.141 1.00 12.32 C ATOM 424 CZ TYR A 29 6.960 13.747 8.812 1.00 4.03 C ATOM 425 OH TYR A 29 5.676 13.387 8.473 1.00 43.34 O ATOM 0 H TYR A 29 11.456 12.311 9.731 1.00 62.20 H new ATOM 0 HA TYR A 29 12.041 14.644 8.026 1.00 42.45 H new ATOM 0 HB2 TYR A 29 11.138 14.624 10.921 1.00 3.24 H new ATOM 0 HB3 TYR A 29 11.068 15.952 9.779 1.00 3.24 H new ATOM 0 HD1 TYR A 29 9.893 14.576 7.390 1.00 10.15 H new ATOM 0 HD2 TYR A 29 8.881 14.282 11.520 1.00 4.21 H new ATOM 0 HE1 TYR A 29 7.602 13.934 6.782 1.00 1.44 H new ATOM 0 HE2 TYR A 29 6.592 13.635 10.914 1.00 12.32 H new ATOM 0 HH TYR A 29 5.153 13.236 9.288 1.00 43.34 H new