USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 180 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 SER OG : rot 180:sc= -0.027 USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ 154:sc= 0.761 (180deg=0.284) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -150:sc= -0.842 USER MOD Single : A 11 ASN : amide:sc= -0.15 K(o=-0.15,f=-0.95) USER MOD Single : A 12 THR OG1 : rot 98:sc= -1.08 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -164:sc= -0.26! (180deg=-0.655!) USER MOD Single : A 25 ASN : amide:sc=-0.00154 K(o=-0.0015,f=0.87) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.668 1.561 -3.089 1.00 0.00 N ATOM 2 CA CYS A 1 4.417 0.164 -3.405 1.00 0.00 C ATOM 3 C CYS A 1 3.592 0.029 -4.677 1.00 0.00 C ATOM 4 O CYS A 1 3.880 -0.807 -5.525 1.00 0.00 O ATOM 5 CB CYS A 1 3.698 -0.499 -2.235 1.00 0.00 C ATOM 6 SG CYS A 1 4.402 -0.047 -0.618 1.00 0.00 S ATOM 0 H3 CYS A 1 4.820 1.663 -2.065 1.00 0.00 H new ATOM 0 HA CYS A 1 5.372 -0.333 -3.574 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.645 -0.219 -2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.743 -1.581 -2.355 1.00 0.00 H new ATOM 11 N GLY A 2 2.560 0.858 -4.800 1.00 0.00 N ATOM 12 CA GLY A 2 1.708 0.811 -5.974 1.00 0.00 C ATOM 13 C GLY A 2 0.624 -0.247 -5.870 1.00 0.00 C ATOM 14 O GLY A 2 -0.489 -0.049 -6.360 1.00 0.00 O ATOM 0 H GLY A 2 2.299 1.561 -4.108 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.245 1.787 -6.121 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.320 0.613 -6.854 1.00 0.00 H new ATOM 18 N GLU A 3 0.962 -1.370 -5.240 1.00 0.00 N ATOM 19 CA GLU A 3 0.038 -2.486 -5.069 1.00 0.00 C ATOM 20 C GLU A 3 -1.237 -2.061 -4.356 1.00 0.00 C ATOM 21 O GLU A 3 -1.320 -0.985 -3.752 1.00 0.00 O ATOM 22 CB GLU A 3 0.686 -3.611 -4.266 1.00 0.00 C ATOM 23 CG GLU A 3 2.092 -3.969 -4.716 1.00 0.00 C ATOM 24 CD GLU A 3 2.118 -4.691 -6.048 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.034 -4.919 -6.625 1.00 0.00 O ATOM 26 OE2 GLU A 3 3.225 -5.041 -6.508 1.00 0.00 O ATOM 0 H GLU A 3 1.884 -1.531 -4.834 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.213 -2.837 -6.070 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.716 -3.322 -3.216 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.058 -4.499 -4.334 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.687 -3.059 -4.790 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.562 -4.597 -3.959 1.00 0.00 H new ATOM 33 N THR A 4 -2.217 -2.931 -4.421 1.00 0.00 N ATOM 34 CA THR A 4 -3.501 -2.694 -3.792 1.00 0.00 C ATOM 35 C THR A 4 -3.780 -3.721 -2.705 1.00 0.00 C ATOM 36 O THR A 4 -3.312 -4.859 -2.773 1.00 0.00 O ATOM 37 CB THR A 4 -4.647 -2.731 -4.818 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.606 -3.958 -5.558 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.560 -1.555 -5.778 1.00 0.00 C ATOM 0 H THR A 4 -2.150 -3.823 -4.910 1.00 0.00 H new ATOM 0 HA THR A 4 -3.452 -1.700 -3.347 1.00 0.00 H new ATOM 0 HB THR A 4 -5.589 -2.665 -4.273 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.340 -3.973 -6.207 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.382 -1.607 -6.492 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.624 -0.622 -5.218 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.611 -1.592 -6.314 1.00 0.00 H new ATOM 47 N CYS A 5 -4.552 -3.313 -1.718 1.00 0.00 N ATOM 48 CA CYS A 5 -4.919 -4.186 -0.617 1.00 0.00 C ATOM 49 C CYS A 5 -6.261 -4.847 -0.862 1.00 0.00 C ATOM 50 O CYS A 5 -7.196 -4.218 -1.355 1.00 0.00 O ATOM 51 CB CYS A 5 -4.946 -3.412 0.697 1.00 0.00 C ATOM 52 SG CYS A 5 -5.318 -1.637 0.517 1.00 0.00 S ATOM 0 H CYS A 5 -4.942 -2.373 -1.655 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.163 -4.968 -0.549 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.690 -3.862 1.355 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.979 -3.520 1.188 1.00 0.00 H new ATOM 57 N VAL A 6 -6.353 -6.115 -0.500 1.00 0.00 N ATOM 58 CA VAL A 6 -7.582 -6.873 -0.661 1.00 0.00 C ATOM 59 C VAL A 6 -8.499 -6.602 0.521 1.00 0.00 C ATOM 60 O VAL A 6 -8.773 -7.474 1.345 1.00 0.00 O ATOM 61 CB VAL A 6 -7.317 -8.389 -0.790 1.00 0.00 C ATOM 62 CG1 VAL A 6 -8.568 -9.123 -1.251 1.00 0.00 C ATOM 63 CG2 VAL A 6 -6.157 -8.654 -1.739 1.00 0.00 C ATOM 0 H VAL A 6 -5.584 -6.645 -0.089 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.058 -6.549 -1.586 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.047 -8.769 0.195 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.355 -10.189 -1.334 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.368 -8.968 -0.527 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.878 -8.738 -2.223 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.987 -9.728 -1.815 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.394 -8.253 -2.724 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.257 -8.171 -1.358 1.00 0.00 H new ATOM 73 N GLY A 7 -8.934 -5.362 0.606 1.00 0.00 N ATOM 74 CA GLY A 7 -9.791 -4.939 1.688 1.00 0.00 C ATOM 75 C GLY A 7 -8.993 -4.602 2.927 1.00 0.00 C ATOM 76 O GLY A 7 -9.493 -4.688 4.045 1.00 0.00 O ATOM 0 H GLY A 7 -8.706 -4.629 -0.065 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.368 -4.068 1.377 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.506 -5.729 1.918 1.00 0.00 H new ATOM 80 N GLY A 8 -7.742 -4.205 2.721 1.00 0.00 N ATOM 81 CA GLY A 8 -6.893 -3.843 3.841 1.00 0.00 C ATOM 82 C GLY A 8 -5.623 -4.664 3.918 1.00 0.00 C ATOM 83 O GLY A 8 -4.688 -4.310 4.635 1.00 0.00 O ATOM 0 H GLY A 8 -7.302 -4.128 1.804 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.631 -2.788 3.764 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.454 -3.965 4.768 1.00 0.00 H new ATOM 87 N THR A 9 -5.590 -5.768 3.194 1.00 0.00 N ATOM 88 CA THR A 9 -4.433 -6.649 3.201 1.00 0.00 C ATOM 89 C THR A 9 -3.406 -6.275 2.137 1.00 0.00 C ATOM 90 O THR A 9 -3.686 -6.334 0.941 1.00 0.00 O ATOM 91 CB THR A 9 -4.871 -8.101 2.976 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.979 -8.132 2.066 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.257 -8.769 4.287 1.00 0.00 C ATOM 0 H THR A 9 -6.353 -6.078 2.592 1.00 0.00 H new ATOM 0 HA THR A 9 -3.963 -6.538 4.178 1.00 0.00 H new ATOM 0 HB THR A 9 -4.032 -8.652 2.552 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.547 -8.904 2.268 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.563 -9.797 4.095 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.402 -8.765 4.963 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.083 -8.224 4.744 1.00 0.00 H new ATOM 101 N CYS A 10 -2.209 -5.920 2.579 1.00 0.00 N ATOM 102 CA CYS A 10 -1.131 -5.568 1.667 1.00 0.00 C ATOM 103 C CYS A 10 -0.056 -6.644 1.684 1.00 0.00 C ATOM 104 O CYS A 10 0.412 -7.048 2.747 1.00 0.00 O ATOM 105 CB CYS A 10 -0.535 -4.208 2.033 1.00 0.00 C ATOM 106 SG CYS A 10 -1.644 -2.814 1.663 1.00 0.00 S ATOM 0 H CYS A 10 -1.959 -5.868 3.567 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.540 -5.499 0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.293 -4.199 3.096 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.401 -4.072 1.492 1.00 0.00 H new ATOM 111 N ASN A 11 0.312 -7.116 0.500 1.00 0.00 N ATOM 112 CA ASN A 11 1.322 -8.162 0.370 1.00 0.00 C ATOM 113 C ASN A 11 2.722 -7.601 0.599 1.00 0.00 C ATOM 114 O ASN A 11 3.527 -8.192 1.317 1.00 0.00 O ATOM 115 CB ASN A 11 1.226 -8.814 -1.016 1.00 0.00 C ATOM 116 CG ASN A 11 2.230 -9.938 -1.226 1.00 0.00 C ATOM 117 OD1 ASN A 11 3.432 -9.709 -1.329 1.00 0.00 O ATOM 118 ND2 ASN A 11 1.737 -11.166 -1.293 1.00 0.00 N ATOM 0 H ASN A 11 -0.074 -6.791 -0.387 1.00 0.00 H new ATOM 0 HA ASN A 11 1.135 -8.919 1.132 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.219 -9.206 -1.156 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.380 -8.052 -1.780 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.362 -11.959 -1.434 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.732 -11.318 -1.203 1.00 0.00 H new ATOM 125 N THR A 12 3.007 -6.468 -0.029 1.00 0.00 N ATOM 126 CA THR A 12 4.309 -5.835 0.087 1.00 0.00 C ATOM 127 C THR A 12 4.583 -5.363 1.520 1.00 0.00 C ATOM 128 O THR A 12 3.844 -4.542 2.085 1.00 0.00 O ATOM 129 CB THR A 12 4.406 -4.648 -0.882 1.00 0.00 C ATOM 130 OG1 THR A 12 3.533 -4.872 -1.997 1.00 0.00 O ATOM 131 CG2 THR A 12 5.833 -4.467 -1.379 1.00 0.00 C ATOM 0 H THR A 12 2.348 -5.968 -0.626 1.00 0.00 H new ATOM 0 HA THR A 12 5.063 -6.578 -0.171 1.00 0.00 H new ATOM 0 HB THR A 12 4.109 -3.742 -0.353 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.691 -4.392 -1.855 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.875 -3.620 -2.064 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.493 -4.282 -0.531 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.155 -5.370 -1.898 1.00 0.00 H new ATOM 139 N PRO A 13 5.656 -5.889 2.128 1.00 0.00 N ATOM 140 CA PRO A 13 6.038 -5.547 3.495 1.00 0.00 C ATOM 141 C PRO A 13 6.304 -4.060 3.676 1.00 0.00 C ATOM 142 O PRO A 13 7.006 -3.429 2.879 1.00 0.00 O ATOM 143 CB PRO A 13 7.317 -6.359 3.742 1.00 0.00 C ATOM 144 CG PRO A 13 7.797 -6.763 2.389 1.00 0.00 C ATOM 145 CD PRO A 13 6.572 -6.869 1.527 1.00 0.00 C ATOM 0 HA PRO A 13 5.238 -5.777 4.199 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.066 -5.763 4.263 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.115 -7.231 4.364 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.494 -6.028 1.987 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.327 -7.714 2.432 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.790 -6.631 0.486 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.153 -7.875 1.543 1.00 0.00 H new ATOM 153 N GLY A 14 5.727 -3.509 4.732 1.00 0.00 N ATOM 154 CA GLY A 14 5.892 -2.105 5.023 1.00 0.00 C ATOM 155 C GLY A 14 4.864 -1.244 4.331 1.00 0.00 C ATOM 156 O GLY A 14 4.821 -0.032 4.540 1.00 0.00 O ATOM 0 H GLY A 14 5.143 -4.016 5.397 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.824 -1.951 6.100 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.890 -1.789 4.718 1.00 0.00 H new ATOM 160 N CYS A 15 4.033 -1.858 3.506 1.00 0.00 N ATOM 161 CA CYS A 15 3.012 -1.111 2.799 1.00 0.00 C ATOM 162 C CYS A 15 1.704 -1.116 3.579 1.00 0.00 C ATOM 163 O CYS A 15 1.146 -2.168 3.886 1.00 0.00 O ATOM 164 CB CYS A 15 2.814 -1.664 1.391 1.00 0.00 C ATOM 165 SG CYS A 15 4.361 -1.776 0.437 1.00 0.00 S ATOM 0 H CYS A 15 4.045 -2.859 3.312 1.00 0.00 H new ATOM 0 HA CYS A 15 3.345 -0.077 2.709 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.364 -2.654 1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.109 -1.029 0.854 1.00 0.00 H new ATOM 170 N THR A 16 1.233 0.076 3.894 1.00 0.00 N ATOM 171 CA THR A 16 -0.004 0.255 4.636 1.00 0.00 C ATOM 172 C THR A 16 -1.159 0.513 3.681 1.00 0.00 C ATOM 173 O THR A 16 -1.023 1.250 2.707 1.00 0.00 O ATOM 174 CB THR A 16 0.117 1.426 5.627 1.00 0.00 C ATOM 175 OG1 THR A 16 1.474 1.534 6.079 1.00 0.00 O ATOM 176 CG2 THR A 16 -0.799 1.216 6.825 1.00 0.00 C ATOM 0 H THR A 16 1.697 0.949 3.643 1.00 0.00 H new ATOM 0 HA THR A 16 -0.197 -0.660 5.196 1.00 0.00 H new ATOM 0 HB THR A 16 -0.179 2.343 5.117 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.551 2.281 6.709 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.697 2.056 7.512 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.833 1.148 6.485 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.524 0.293 7.336 1.00 0.00 H new ATOM 184 N CYS A 17 -2.284 -0.113 3.953 1.00 0.00 N ATOM 185 CA CYS A 17 -3.455 0.029 3.113 1.00 0.00 C ATOM 186 C CYS A 17 -4.159 1.363 3.343 1.00 0.00 C ATOM 187 O CYS A 17 -4.503 1.719 4.470 1.00 0.00 O ATOM 188 CB CYS A 17 -4.409 -1.129 3.373 1.00 0.00 C ATOM 189 SG CYS A 17 -5.932 -1.084 2.369 1.00 0.00 S ATOM 0 H CYS A 17 -2.413 -0.730 4.755 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.133 0.011 2.072 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.887 -2.066 3.179 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.683 -1.130 4.428 1.00 0.00 H new ATOM 194 N SER A 18 -4.368 2.091 2.257 1.00 0.00 N ATOM 195 CA SER A 18 -5.032 3.381 2.289 1.00 0.00 C ATOM 196 C SER A 18 -5.744 3.606 0.958 1.00 0.00 C ATOM 197 O SER A 18 -5.113 3.554 -0.096 1.00 0.00 O ATOM 198 CB SER A 18 -4.014 4.497 2.540 1.00 0.00 C ATOM 199 OG SER A 18 -3.266 4.251 3.720 1.00 0.00 O ATOM 0 H SER A 18 -4.079 1.800 1.323 1.00 0.00 H new ATOM 0 HA SER A 18 -5.760 3.395 3.100 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.339 4.576 1.688 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.531 5.453 2.626 1.00 0.00 H new ATOM 0 HG SER A 18 -2.622 4.977 3.857 1.00 0.00 H new ATOM 205 N TRP A 19 -7.057 3.832 1.010 1.00 0.00 N ATOM 206 CA TRP A 19 -7.862 4.045 -0.200 1.00 0.00 C ATOM 207 C TRP A 19 -7.695 2.871 -1.166 1.00 0.00 C ATOM 208 O TRP A 19 -7.601 3.055 -2.385 1.00 0.00 O ATOM 209 CB TRP A 19 -7.474 5.362 -0.892 1.00 0.00 C ATOM 210 CG TRP A 19 -7.825 6.594 -0.107 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.547 6.846 1.207 1.00 0.00 C ATOM 212 CD2 TRP A 19 -8.521 7.747 -0.597 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.029 8.082 1.563 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.630 8.655 0.474 1.00 0.00 C ATOM 215 CE3 TRP A 19 -9.062 8.100 -1.836 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.257 9.891 0.341 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -9.684 9.327 -1.967 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.778 10.210 -0.884 1.00 0.00 C ATOM 0 H TRP A 19 -7.590 3.873 1.879 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.909 4.109 0.097 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -6.400 5.358 -1.081 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -7.968 5.409 -1.862 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.024 6.172 1.869 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -7.952 8.504 2.488 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -8.995 7.425 -2.677 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.330 10.574 1.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.105 9.610 -2.921 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -10.271 11.161 -1.018 1.00 0.00 H new ATOM 229 N ASP A 20 -7.650 1.667 -0.596 1.00 0.00 N ATOM 230 CA ASP A 20 -7.487 0.423 -1.352 1.00 0.00 C ATOM 231 C ASP A 20 -6.167 0.404 -2.117 1.00 0.00 C ATOM 232 O ASP A 20 -6.044 -0.260 -3.147 1.00 0.00 O ATOM 233 CB ASP A 20 -8.652 0.199 -2.320 1.00 0.00 C ATOM 234 CG ASP A 20 -9.975 0.036 -1.607 1.00 0.00 C ATOM 235 OD1 ASP A 20 -10.082 -0.874 -0.760 1.00 0.00 O ATOM 236 OD2 ASP A 20 -10.901 0.822 -1.898 1.00 0.00 O ATOM 0 H ASP A 20 -7.726 1.525 0.411 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.479 -0.389 -0.625 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.715 1.042 -3.008 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.455 -0.689 -2.921 1.00 0.00 H new ATOM 241 N LYS A 21 -5.181 1.129 -1.603 1.00 0.00 N ATOM 242 CA LYS A 21 -3.857 1.196 -2.213 1.00 0.00 C ATOM 243 C LYS A 21 -2.824 1.073 -1.108 1.00 0.00 C ATOM 244 O LYS A 21 -3.014 1.616 -0.024 1.00 0.00 O ATOM 245 CB LYS A 21 -3.643 2.523 -2.955 1.00 0.00 C ATOM 246 CG LYS A 21 -4.798 2.936 -3.854 1.00 0.00 C ATOM 247 CD LYS A 21 -4.943 2.013 -5.054 1.00 0.00 C ATOM 248 CE LYS A 21 -6.312 2.156 -5.699 1.00 0.00 C ATOM 249 NZ LYS A 21 -7.403 1.740 -4.775 1.00 0.00 N ATOM 0 H LYS A 21 -5.275 1.686 -0.754 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.761 0.389 -2.939 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.470 3.311 -2.222 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.739 2.445 -3.559 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.724 2.932 -3.279 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.641 3.958 -4.199 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.168 2.241 -5.786 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.792 0.980 -4.741 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.466 3.192 -6.000 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.352 1.551 -6.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.278 1.590 -5.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.135 0.855 -4.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.558 2.483 -4.064 1.00 0.00 H new ATOM 263 N CYS A 22 -1.750 0.359 -1.354 1.00 0.00 N ATOM 264 CA CYS A 22 -0.735 0.194 -0.332 1.00 0.00 C ATOM 265 C CYS A 22 0.339 1.270 -0.444 1.00 0.00 C ATOM 266 O CYS A 22 1.103 1.320 -1.413 1.00 0.00 O ATOM 267 CB CYS A 22 -0.129 -1.205 -0.396 1.00 0.00 C ATOM 268 SG CYS A 22 -1.374 -2.531 -0.329 1.00 0.00 S ATOM 0 H CYS A 22 -1.555 -0.112 -2.238 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.212 0.309 0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.447 -1.303 -1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.569 -1.329 0.432 1.00 0.00 H new ATOM 273 N THR A 23 0.386 2.129 0.561 1.00 0.00 N ATOM 274 CA THR A 23 1.347 3.211 0.619 1.00 0.00 C ATOM 275 C THR A 23 2.512 2.836 1.524 1.00 0.00 C ATOM 276 O THR A 23 2.434 1.877 2.287 1.00 0.00 O ATOM 277 CB THR A 23 0.696 4.510 1.138 1.00 0.00 C ATOM 278 OG1 THR A 23 0.090 4.277 2.416 1.00 0.00 O ATOM 279 CG2 THR A 23 -0.351 5.022 0.161 1.00 0.00 C ATOM 0 H THR A 23 -0.245 2.093 1.361 1.00 0.00 H new ATOM 0 HA THR A 23 1.711 3.383 -0.394 1.00 0.00 H new ATOM 0 HB THR A 23 1.476 5.265 1.237 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.320 5.106 2.740 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.795 5.938 0.550 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.118 5.226 -0.801 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.128 4.269 0.033 1.00 0.00 H new ATOM 287 N ARG A 24 3.584 3.597 1.440 1.00 0.00 N ATOM 288 CA ARG A 24 4.756 3.353 2.254 1.00 0.00 C ATOM 289 C ARG A 24 5.458 4.676 2.510 1.00 0.00 C ATOM 290 O ARG A 24 5.610 5.483 1.598 1.00 0.00 O ATOM 291 CB ARG A 24 5.685 2.354 1.560 1.00 0.00 C ATOM 292 CG ARG A 24 6.830 1.863 2.431 1.00 0.00 C ATOM 293 CD ARG A 24 7.283 0.470 2.014 1.00 0.00 C ATOM 294 NE ARG A 24 7.669 0.408 0.603 1.00 0.00 N ATOM 295 CZ ARG A 24 7.973 -0.724 -0.037 1.00 0.00 C ATOM 296 NH1 ARG A 24 7.913 -1.891 0.600 1.00 0.00 N ATOM 297 NH2 ARG A 24 8.323 -0.689 -1.320 1.00 0.00 N ATOM 0 H ARG A 24 3.667 4.396 0.811 1.00 0.00 H new ATOM 0 HA ARG A 24 4.464 2.917 3.209 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.098 1.496 1.232 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.097 2.819 0.665 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.668 2.557 2.360 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.516 1.849 3.475 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.127 0.165 2.633 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.478 -0.242 2.199 1.00 0.00 H new ATOM 0 HE ARG A 24 7.708 1.281 0.078 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.634 -1.923 1.581 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.146 -2.753 0.108 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.359 0.202 -1.815 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.555 -1.553 -1.809 1.00 0.00 H new ATOM 311 N ASN A 25 5.838 4.903 3.764 1.00 0.00 N ATOM 312 CA ASN A 25 6.498 6.146 4.180 1.00 0.00 C ATOM 313 C ASN A 25 5.594 7.351 3.897 1.00 0.00 C ATOM 314 O ASN A 25 6.059 8.469 3.707 1.00 0.00 O ATOM 315 CB ASN A 25 7.853 6.311 3.474 1.00 0.00 C ATOM 316 CG ASN A 25 8.869 7.070 4.316 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.618 8.177 4.778 1.00 0.00 O ATOM 318 ND2 ASN A 25 10.035 6.473 4.515 1.00 0.00 N ATOM 0 H ASN A 25 5.700 4.235 4.522 1.00 0.00 H new ATOM 0 HA ASN A 25 6.681 6.092 5.253 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.253 5.327 3.231 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.704 6.837 2.531 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.757 6.935 5.068 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.211 5.551 4.116 1.00 0.00 H new ATOM 325 N GLY A 26 4.288 7.106 3.892 1.00 0.00 N ATOM 326 CA GLY A 26 3.325 8.165 3.657 1.00 0.00 C ATOM 327 C GLY A 26 3.088 8.482 2.187 1.00 0.00 C ATOM 328 O GLY A 26 2.510 9.519 1.869 1.00 0.00 O ATOM 0 H GLY A 26 3.877 6.185 4.048 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.376 7.885 4.114 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.667 9.069 4.161 1.00 0.00 H new ATOM 332 N LEU A 27 3.499 7.596 1.281 1.00 0.00 N ATOM 333 CA LEU A 27 3.280 7.832 -0.146 1.00 0.00 C ATOM 334 C LEU A 27 3.200 6.510 -0.908 1.00 0.00 C ATOM 335 O LEU A 27 3.773 5.507 -0.488 1.00 0.00 O ATOM 336 CB LEU A 27 4.362 8.749 -0.751 1.00 0.00 C ATOM 337 CG LEU A 27 5.791 8.199 -0.782 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.580 8.856 -1.905 1.00 0.00 C ATOM 339 CD2 LEU A 27 6.493 8.438 0.544 1.00 0.00 C ATOM 0 H LEU A 27 3.977 6.723 1.503 1.00 0.00 H new ATOM 0 HA LEU A 27 2.325 8.348 -0.247 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.069 8.993 -1.772 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.369 9.683 -0.190 1.00 0.00 H new ATOM 0 HG LEU A 27 5.737 7.125 -0.958 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.595 8.458 -1.918 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.096 8.648 -2.859 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.615 9.933 -1.743 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.506 8.038 0.497 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.534 9.508 0.746 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.943 7.939 1.342 1.00 0.00 H new ATOM 351 N PRO A 28 2.449 6.481 -2.023 1.00 0.00 N ATOM 352 CA PRO A 28 2.258 5.272 -2.841 1.00 0.00 C ATOM 353 C PRO A 28 3.533 4.804 -3.544 1.00 0.00 C ATOM 354 O PRO A 28 3.679 4.955 -4.753 1.00 0.00 O ATOM 355 CB PRO A 28 1.198 5.686 -3.874 1.00 0.00 C ATOM 356 CG PRO A 28 0.606 6.950 -3.349 1.00 0.00 C ATOM 357 CD PRO A 28 1.696 7.619 -2.567 1.00 0.00 C ATOM 0 HA PRO A 28 1.963 4.426 -2.220 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.645 5.840 -4.856 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.437 4.914 -3.988 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.261 7.588 -4.163 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.258 6.744 -2.717 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.319 8.251 -3.200 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.296 8.255 -1.777 1.00 0.00 H new ATOM 365 N VAL A 29 4.444 4.231 -2.773 1.00 0.00 N ATOM 366 CA VAL A 29 5.704 3.730 -3.310 1.00 0.00 C ATOM 367 C VAL A 29 5.540 2.286 -3.774 1.00 0.00 C ATOM 368 O VAL A 29 6.193 1.838 -4.711 1.00 0.00 O ATOM 369 CB VAL A 29 6.835 3.787 -2.254 1.00 0.00 C ATOM 370 CG1 VAL A 29 8.160 3.323 -2.843 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.971 5.188 -1.685 1.00 0.00 C ATOM 0 H VAL A 29 4.335 4.100 -1.767 1.00 0.00 H new ATOM 0 HA VAL A 29 5.976 4.368 -4.151 1.00 0.00 H new ATOM 0 HB VAL A 29 6.567 3.109 -1.444 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.936 3.374 -2.079 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.062 2.295 -3.193 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.432 3.967 -3.679 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.771 5.204 -0.945 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.206 5.886 -2.489 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.034 5.481 -1.212 1.00 0.00 H new