USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 173 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 18 SER OG : rot -141:sc= 1.03 USER MOD Set 1.2: A 23 THR OG1 : rot -98:sc= 1.17 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 79:sc= 1.26 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 3 1.483 -0.283 -3.650 1.00 0.00 N ATOM 19 CA GLU A 3 0.773 -1.040 -2.629 1.00 0.00 C ATOM 20 C GLU A 3 -0.528 -0.344 -2.243 1.00 0.00 C ATOM 21 O GLU A 3 -0.536 0.822 -1.822 1.00 0.00 O ATOM 22 CB GLU A 3 1.654 -1.228 -1.395 1.00 0.00 C ATOM 23 CG GLU A 3 1.078 -2.180 -0.362 1.00 0.00 C ATOM 24 CD GLU A 3 0.779 -3.554 -0.916 1.00 0.00 C ATOM 25 OE1 GLU A 3 -0.143 -3.683 -1.746 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.460 -4.512 -0.505 1.00 0.00 O ATOM 0 HA GLU A 3 0.531 -2.019 -3.042 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.629 -1.598 -1.711 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.818 -0.257 -0.927 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.780 -2.275 0.466 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.162 -1.753 0.045 1.00 0.00 H new ATOM 33 N THR A 4 -1.624 -1.073 -2.373 1.00 0.00 N ATOM 34 CA THR A 4 -2.931 -0.548 -2.034 1.00 0.00 C ATOM 35 C THR A 4 -3.516 -1.279 -0.839 1.00 0.00 C ATOM 36 O THR A 4 -3.194 -2.439 -0.588 1.00 0.00 O ATOM 37 CB THR A 4 -3.919 -0.639 -3.210 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.004 -1.988 -3.686 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.503 0.283 -4.347 1.00 0.00 C ATOM 0 H THR A 4 -1.631 -2.035 -2.713 1.00 0.00 H new ATOM 0 HA THR A 4 -2.785 0.504 -1.788 1.00 0.00 H new ATOM 0 HB THR A 4 -4.898 -0.323 -2.850 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.637 -2.032 -4.433 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.219 0.198 -5.165 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.480 1.313 -3.990 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.512 -0.001 -4.702 1.00 0.00 H new ATOM 47 N CYS A 5 -4.379 -0.601 -0.106 1.00 0.00 N ATOM 48 CA CYS A 5 -5.003 -1.196 1.066 1.00 0.00 C ATOM 49 C CYS A 5 -6.513 -1.190 0.920 1.00 0.00 C ATOM 50 O CYS A 5 -7.242 -0.958 1.875 1.00 0.00 O ATOM 51 CB CYS A 5 -4.592 -0.442 2.335 1.00 0.00 C ATOM 52 SG CYS A 5 -5.007 -1.304 3.886 1.00 0.00 S ATOM 0 H CYS A 5 -4.665 0.359 -0.298 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.663 -2.228 1.150 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.517 -0.266 2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.075 0.535 2.336 1.00 0.00 H new ATOM 57 N VAL A 6 -6.979 -1.454 -0.289 1.00 0.00 N ATOM 58 CA VAL A 6 -8.410 -1.479 -0.564 1.00 0.00 C ATOM 59 C VAL A 6 -9.089 -2.590 0.235 1.00 0.00 C ATOM 60 O VAL A 6 -10.200 -2.421 0.735 1.00 0.00 O ATOM 61 CB VAL A 6 -8.700 -1.674 -2.068 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.183 -1.502 -2.361 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.871 -0.711 -2.904 1.00 0.00 C ATOM 0 H VAL A 6 -6.390 -1.654 -1.097 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.814 -0.513 -0.261 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.418 -2.692 -2.338 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.362 -1.644 -3.427 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.753 -2.239 -1.796 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.497 -0.500 -2.071 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.090 -0.865 -3.961 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.116 0.315 -2.628 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.811 -0.892 -2.723 1.00 0.00 H new ATOM 73 N GLY A 7 -8.400 -3.720 0.358 1.00 0.00 N ATOM 74 CA GLY A 7 -8.933 -4.851 1.099 1.00 0.00 C ATOM 75 C GLY A 7 -8.717 -4.736 2.594 1.00 0.00 C ATOM 76 O GLY A 7 -8.912 -5.696 3.335 1.00 0.00 O ATOM 0 H GLY A 7 -7.476 -3.874 -0.045 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.001 -4.939 0.898 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.464 -5.767 0.739 1.00 0.00 H new ATOM 80 N GLY A 8 -8.310 -3.560 3.025 1.00 0.00 N ATOM 81 CA GLY A 8 -8.066 -3.313 4.436 1.00 0.00 C ATOM 82 C GLY A 8 -6.739 -3.875 4.912 1.00 0.00 C ATOM 83 O GLY A 8 -6.403 -3.770 6.091 1.00 0.00 O ATOM 0 H GLY A 8 -8.140 -2.757 2.419 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.087 -2.239 4.621 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.873 -3.754 5.022 1.00 0.00 H new ATOM 87 N THR A 9 -5.984 -4.460 3.994 1.00 0.00 N ATOM 88 CA THR A 9 -4.685 -5.034 4.309 1.00 0.00 C ATOM 89 C THR A 9 -3.762 -4.976 3.097 1.00 0.00 C ATOM 90 O THR A 9 -4.213 -5.115 1.958 1.00 0.00 O ATOM 91 CB THR A 9 -4.810 -6.499 4.774 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.911 -7.132 4.108 1.00 0.00 O ATOM 93 CG2 THR A 9 -4.997 -6.589 6.282 1.00 0.00 C ATOM 0 H THR A 9 -6.253 -4.550 3.014 1.00 0.00 H new ATOM 0 HA THR A 9 -4.263 -4.442 5.121 1.00 0.00 H new ATOM 0 HB THR A 9 -3.884 -7.013 4.517 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.983 -8.062 4.407 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.082 -7.635 6.576 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.139 -6.140 6.782 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.904 -6.057 6.569 1.00 0.00 H new ATOM 101 N CYS A 10 -2.474 -4.774 3.347 1.00 0.00 N ATOM 102 CA CYS A 10 -1.487 -4.713 2.277 1.00 0.00 C ATOM 103 C CYS A 10 -0.903 -6.094 2.034 1.00 0.00 C ATOM 104 O CYS A 10 -1.004 -6.984 2.881 1.00 0.00 O ATOM 105 CB CYS A 10 -0.348 -3.750 2.616 1.00 0.00 C ATOM 106 SG CYS A 10 -0.880 -2.174 3.366 1.00 0.00 S ATOM 0 H CYS A 10 -2.089 -4.650 4.283 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.995 -4.352 1.383 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.340 -4.248 3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.210 -3.533 1.705 1.00 0.00 H new ATOM 111 N ASN A 11 -0.267 -6.247 0.892 1.00 0.00 N ATOM 112 CA ASN A 11 0.377 -7.499 0.525 1.00 0.00 C ATOM 113 C ASN A 11 1.784 -7.521 1.107 1.00 0.00 C ATOM 114 O ASN A 11 2.291 -8.559 1.536 1.00 0.00 O ATOM 115 CB ASN A 11 0.427 -7.635 -1.000 1.00 0.00 C ATOM 116 CG ASN A 11 1.258 -8.818 -1.464 1.00 0.00 C ATOM 117 OD1 ASN A 11 0.927 -9.973 -1.201 1.00 0.00 O ATOM 118 ND2 ASN A 11 2.345 -8.533 -2.164 1.00 0.00 N ATOM 0 H ASN A 11 -0.180 -5.512 0.191 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.192 -8.338 0.925 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.588 -7.739 -1.383 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.837 -6.720 -1.427 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.943 -9.285 -2.507 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.585 -7.561 -2.361 1.00 0.00 H new ATOM 125 N THR A 12 2.400 -6.350 1.113 1.00 0.00 N ATOM 126 CA THR A 12 3.745 -6.176 1.628 1.00 0.00 C ATOM 127 C THR A 12 3.779 -6.353 3.146 1.00 0.00 C ATOM 128 O THR A 12 3.052 -5.677 3.878 1.00 0.00 O ATOM 129 CB THR A 12 4.280 -4.776 1.269 1.00 0.00 C ATOM 130 OG1 THR A 12 4.122 -4.540 -0.136 1.00 0.00 O ATOM 131 CG2 THR A 12 5.749 -4.634 1.643 1.00 0.00 C ATOM 0 H THR A 12 1.978 -5.491 0.759 1.00 0.00 H new ATOM 0 HA THR A 12 4.376 -6.937 1.170 1.00 0.00 H new ATOM 0 HB THR A 12 3.707 -4.042 1.835 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.192 -4.295 -0.324 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.097 -3.636 1.377 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.868 -4.786 2.716 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.335 -5.378 1.104 1.00 0.00 H new ATOM 139 N PRO A 13 4.628 -7.266 3.643 1.00 0.00 N ATOM 140 CA PRO A 13 4.753 -7.518 5.075 1.00 0.00 C ATOM 141 C PRO A 13 5.342 -6.324 5.815 1.00 0.00 C ATOM 142 O PRO A 13 6.353 -5.749 5.399 1.00 0.00 O ATOM 143 CB PRO A 13 5.698 -8.719 5.157 1.00 0.00 C ATOM 144 CG PRO A 13 6.459 -8.695 3.879 1.00 0.00 C ATOM 145 CD PRO A 13 5.529 -8.118 2.848 1.00 0.00 C ATOM 0 HA PRO A 13 3.784 -7.699 5.541 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.365 -8.639 6.015 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.144 -9.651 5.269 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.360 -8.089 3.974 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.778 -9.698 3.597 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.069 -7.541 2.097 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.982 -8.898 2.318 1.00 0.00 H new ATOM 153 N GLY A 14 4.702 -5.960 6.913 1.00 0.00 N ATOM 154 CA GLY A 14 5.158 -4.839 7.712 1.00 0.00 C ATOM 155 C GLY A 14 4.831 -3.498 7.082 1.00 0.00 C ATOM 156 O GLY A 14 5.596 -2.539 7.216 1.00 0.00 O ATOM 0 H GLY A 14 3.867 -6.424 7.270 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.701 -4.893 8.700 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.236 -4.915 7.855 1.00 0.00 H new ATOM 160 N ALA A 15 3.693 -3.426 6.405 1.00 0.00 N ATOM 161 CA ALA A 15 3.257 -2.195 5.766 1.00 0.00 C ATOM 162 C ALA A 15 2.036 -1.632 6.483 1.00 0.00 C ATOM 163 O ALA A 15 1.172 -2.383 6.937 1.00 0.00 O ATOM 164 CB ALA A 15 2.951 -2.434 4.295 1.00 0.00 C ATOM 0 H ALA A 15 3.053 -4.211 6.285 1.00 0.00 H new ATOM 0 HA ALA A 15 4.065 -1.466 5.831 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.626 -1.501 3.835 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.848 -2.795 3.791 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.160 -3.178 4.204 1.00 0.00 H new ATOM 170 N THR A 16 1.970 -0.315 6.580 1.00 0.00 N ATOM 171 CA THR A 16 0.859 0.354 7.232 1.00 0.00 C ATOM 172 C THR A 16 -0.249 0.635 6.223 1.00 0.00 C ATOM 173 O THR A 16 0.013 0.852 5.038 1.00 0.00 O ATOM 174 CB THR A 16 1.309 1.674 7.873 1.00 0.00 C ATOM 175 OG1 THR A 16 2.656 1.541 8.352 1.00 0.00 O ATOM 176 CG2 THR A 16 0.397 2.058 9.030 1.00 0.00 C ATOM 0 H THR A 16 2.681 0.317 6.211 1.00 0.00 H new ATOM 0 HA THR A 16 0.484 -0.305 8.015 1.00 0.00 H new ATOM 0 HB THR A 16 1.258 2.457 7.117 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.943 2.385 8.760 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.738 2.997 9.466 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.623 2.177 8.665 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.422 1.275 9.788 1.00 0.00 H new ATOM 184 N CYS A 17 -1.480 0.621 6.694 1.00 0.00 N ATOM 185 CA CYS A 17 -2.625 0.862 5.834 1.00 0.00 C ATOM 186 C CYS A 17 -2.973 2.345 5.769 1.00 0.00 C ATOM 187 O CYS A 17 -2.949 3.051 6.777 1.00 0.00 O ATOM 188 CB CYS A 17 -3.835 0.064 6.322 1.00 0.00 C ATOM 189 SG CYS A 17 -5.293 0.186 5.234 1.00 0.00 S ATOM 0 H CYS A 17 -1.715 0.445 7.671 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.358 0.533 4.830 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.552 -0.984 6.416 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.108 0.411 7.318 1.00 0.00 H new ATOM 194 N SER A 18 -3.298 2.801 4.572 1.00 0.00 N ATOM 195 CA SER A 18 -3.668 4.183 4.325 1.00 0.00 C ATOM 196 C SER A 18 -4.699 4.210 3.216 1.00 0.00 C ATOM 197 O SER A 18 -4.457 4.771 2.152 1.00 0.00 O ATOM 198 CB SER A 18 -2.431 5.004 3.953 1.00 0.00 C ATOM 199 OG SER A 18 -1.450 4.926 4.976 1.00 0.00 O ATOM 0 H SER A 18 -3.313 2.216 3.736 1.00 0.00 H new ATOM 0 HA SER A 18 -4.095 4.627 5.224 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.015 4.638 3.014 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.714 6.044 3.792 1.00 0.00 H new ATOM 0 HG SER A 18 -1.022 5.801 5.086 1.00 0.00 H new ATOM 205 N TRP A 19 -5.827 3.537 3.480 1.00 0.00 N ATOM 206 CA TRP A 19 -6.929 3.391 2.527 1.00 0.00 C ATOM 207 C TRP A 19 -7.078 4.604 1.611 1.00 0.00 C ATOM 208 O TRP A 19 -7.141 5.745 2.069 1.00 0.00 O ATOM 209 CB TRP A 19 -8.250 3.138 3.263 1.00 0.00 C ATOM 210 CG TRP A 19 -9.202 2.288 2.474 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.306 0.929 2.516 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.160 2.732 1.506 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.267 0.500 1.634 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.808 1.587 1.004 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.535 3.984 1.016 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.805 1.657 0.037 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.526 4.054 0.055 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.152 2.897 -0.425 1.00 0.00 C ATOM 0 H TRP A 19 -5.999 3.074 4.373 1.00 0.00 H new ATOM 0 HA TRP A 19 -6.686 2.532 1.901 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.042 2.653 4.217 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.724 4.093 3.488 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.718 0.283 3.151 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.534 -0.471 1.475 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.059 4.882 1.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.287 0.765 -0.335 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.823 5.018 -0.332 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.924 2.985 -1.175 1.00 0.00 H new ATOM 229 N PRO A 20 -7.122 4.360 0.294 1.00 0.00 N ATOM 230 CA PRO A 20 -7.051 3.016 -0.273 1.00 0.00 C ATOM 231 C PRO A 20 -5.639 2.583 -0.669 1.00 0.00 C ATOM 232 O PRO A 20 -5.470 1.731 -1.542 1.00 0.00 O ATOM 233 CB PRO A 20 -7.917 3.169 -1.509 1.00 0.00 C ATOM 234 CG PRO A 20 -7.669 4.569 -1.978 1.00 0.00 C ATOM 235 CD PRO A 20 -7.263 5.375 -0.761 1.00 0.00 C ATOM 0 HA PRO A 20 -7.366 2.251 0.437 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.646 2.442 -2.274 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.970 3.010 -1.277 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.884 4.590 -2.734 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.565 4.987 -2.437 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.329 5.912 -0.929 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.016 6.119 -0.503 1.00 0.00 H new ATOM 243 N VAL A 21 -4.626 3.147 -0.031 1.00 0.00 N ATOM 244 CA VAL A 21 -3.246 2.786 -0.351 1.00 0.00 C ATOM 245 C VAL A 21 -2.488 2.318 0.880 1.00 0.00 C ATOM 246 O VAL A 21 -3.064 2.170 1.951 1.00 0.00 O ATOM 247 CB VAL A 21 -2.470 3.950 -1.008 1.00 0.00 C ATOM 248 CG1 VAL A 21 -2.923 4.155 -2.445 1.00 0.00 C ATOM 249 CG2 VAL A 21 -2.627 5.237 -0.211 1.00 0.00 C ATOM 0 H VAL A 21 -4.726 3.848 0.703 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.313 1.966 -1.066 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.413 3.684 -1.012 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.364 4.979 -2.889 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.743 3.245 -3.017 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.988 4.388 -2.461 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.070 6.037 -0.698 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.682 5.508 -0.161 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.242 5.089 0.798 1.00 0.00 H new ATOM 259 N CYS A 22 -1.200 2.067 0.721 1.00 0.00 N ATOM 260 CA CYS A 22 -0.380 1.607 1.830 1.00 0.00 C ATOM 261 C CYS A 22 0.836 2.500 2.025 1.00 0.00 C ATOM 262 O CYS A 22 1.308 3.141 1.087 1.00 0.00 O ATOM 263 CB CYS A 22 0.042 0.158 1.607 1.00 0.00 C ATOM 264 SG CYS A 22 -1.341 -1.021 1.760 1.00 0.00 S ATOM 0 H CYS A 22 -0.700 2.173 -0.162 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.977 1.661 2.740 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.485 0.063 0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.816 -0.104 2.328 1.00 0.00 H new ATOM 269 N THR A 23 1.328 2.546 3.253 1.00 0.00 N ATOM 270 CA THR A 23 2.484 3.354 3.600 1.00 0.00 C ATOM 271 C THR A 23 3.442 2.545 4.461 1.00 0.00 C ATOM 272 O THR A 23 3.063 1.526 5.029 1.00 0.00 O ATOM 273 CB THR A 23 2.081 4.630 4.372 1.00 0.00 C ATOM 274 OG1 THR A 23 1.185 4.291 5.439 1.00 0.00 O ATOM 275 CG2 THR A 23 1.416 5.646 3.457 1.00 0.00 C ATOM 0 H THR A 23 0.936 2.024 4.037 1.00 0.00 H new ATOM 0 HA THR A 23 2.965 3.650 2.668 1.00 0.00 H new ATOM 0 HB THR A 23 2.989 5.077 4.777 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.261 4.447 5.152 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.145 6.531 4.032 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.107 5.927 2.662 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.518 5.209 3.020 1.00 0.00 H new ATOM 283 N ARG A 24 4.677 2.991 4.562 1.00 0.00 N ATOM 284 CA ARG A 24 5.660 2.300 5.370 1.00 0.00 C ATOM 285 C ARG A 24 6.671 3.298 5.904 1.00 0.00 C ATOM 286 O ARG A 24 7.253 4.066 5.142 1.00 0.00 O ATOM 287 CB ARG A 24 6.355 1.204 4.557 1.00 0.00 C ATOM 288 CG ARG A 24 7.063 0.175 5.420 1.00 0.00 C ATOM 289 CD ARG A 24 7.548 -1.007 4.599 1.00 0.00 C ATOM 290 NE ARG A 24 8.048 -2.089 5.448 1.00 0.00 N ATOM 291 CZ ARG A 24 8.517 -3.248 4.989 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.554 -3.484 3.680 1.00 0.00 N ATOM 293 NH2 ARG A 24 8.944 -4.175 5.839 1.00 0.00 N ATOM 0 H ARG A 24 5.024 3.829 4.095 1.00 0.00 H new ATOM 0 HA ARG A 24 5.157 1.822 6.211 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.616 0.699 3.934 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.079 1.664 3.884 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.910 0.642 5.922 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.385 -0.176 6.198 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.732 -1.379 3.979 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.338 -0.680 3.923 1.00 0.00 H new ATOM 0 HE ARG A 24 8.037 -1.946 6.458 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.223 -2.776 3.025 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.914 -4.373 3.332 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.913 -3.999 6.843 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.303 -5.063 5.487 1.00 0.00 H new ATOM 307 N ASN A 25 6.847 3.293 7.223 1.00 0.00 N ATOM 308 CA ASN A 25 7.771 4.206 7.905 1.00 0.00 C ATOM 309 C ASN A 25 7.385 5.659 7.650 1.00 0.00 C ATOM 310 O ASN A 25 8.237 6.543 7.610 1.00 0.00 O ATOM 311 CB ASN A 25 9.222 3.968 7.462 1.00 0.00 C ATOM 312 CG ASN A 25 9.669 2.530 7.650 1.00 0.00 C ATOM 313 OD1 ASN A 25 9.541 1.960 8.730 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.207 1.938 6.594 1.00 0.00 N ATOM 0 H ASN A 25 6.355 2.658 7.852 1.00 0.00 H new ATOM 0 HA ASN A 25 7.699 4.002 8.973 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.325 4.241 6.412 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.882 4.625 8.028 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.533 0.974 6.661 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.295 2.446 5.714 1.00 0.00 H new ATOM 321 N GLY A 26 6.088 5.893 7.485 1.00 0.00 N ATOM 322 CA GLY A 26 5.593 7.235 7.238 1.00 0.00 C ATOM 323 C GLY A 26 5.785 7.679 5.798 1.00 0.00 C ATOM 324 O GLY A 26 5.625 8.857 5.479 1.00 0.00 O ATOM 0 H GLY A 26 5.367 5.173 7.518 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.533 7.278 7.488 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.105 7.933 7.900 1.00 0.00 H new ATOM 328 N LEU A 27 6.105 6.736 4.922 1.00 0.00 N ATOM 329 CA LEU A 27 6.297 7.036 3.510 1.00 0.00 C ATOM 330 C LEU A 27 5.272 6.276 2.686 1.00 0.00 C ATOM 331 O LEU A 27 5.092 5.074 2.871 1.00 0.00 O ATOM 332 CB LEU A 27 7.716 6.666 3.043 1.00 0.00 C ATOM 333 CG LEU A 27 8.813 7.703 3.326 1.00 0.00 C ATOM 334 CD1 LEU A 27 8.398 9.079 2.825 1.00 0.00 C ATOM 335 CD2 LEU A 27 9.158 7.750 4.806 1.00 0.00 C ATOM 0 H LEU A 27 6.237 5.754 5.166 1.00 0.00 H new ATOM 0 HA LEU A 27 6.166 8.109 3.370 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.000 5.728 3.519 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.687 6.482 1.969 1.00 0.00 H new ATOM 0 HG LEU A 27 9.708 7.397 2.784 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.190 9.797 3.036 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.223 9.037 1.750 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.483 9.389 3.330 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.937 8.493 4.975 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.270 8.019 5.378 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.514 6.771 5.128 1.00 0.00 H new ATOM 347 N PRO A 28 4.575 6.963 1.776 1.00 0.00 N ATOM 348 CA PRO A 28 3.561 6.336 0.937 1.00 0.00 C ATOM 349 C PRO A 28 4.148 5.319 -0.025 1.00 0.00 C ATOM 350 O PRO A 28 5.206 5.534 -0.619 1.00 0.00 O ATOM 351 CB PRO A 28 2.932 7.486 0.157 1.00 0.00 C ATOM 352 CG PRO A 28 3.423 8.741 0.804 1.00 0.00 C ATOM 353 CD PRO A 28 4.711 8.397 1.500 1.00 0.00 C ATOM 0 HA PRO A 28 2.844 5.786 1.547 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.222 7.449 -0.893 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.844 7.430 0.190 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.582 9.522 0.061 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.690 9.122 1.515 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.576 8.605 0.870 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.839 8.972 2.417 1.00 0.00 H new ATOM 361 N VAL A 29 3.440 4.222 -0.184 1.00 0.00 N ATOM 362 CA VAL A 29 3.857 3.162 -1.080 1.00 0.00 C ATOM 363 C VAL A 29 2.931 3.132 -2.288 1.00 0.00 C ATOM 364 O VAL A 29 1.793 2.678 -2.202 1.00 0.00 O ATOM 365 CB VAL A 29 3.862 1.781 -0.378 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.423 0.715 -1.307 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.672 1.839 0.909 1.00 0.00 C ATOM 0 H VAL A 29 2.562 4.039 0.302 1.00 0.00 H new ATOM 0 HA VAL A 29 4.879 3.368 -1.398 1.00 0.00 H new ATOM 0 HB VAL A 29 2.834 1.519 -0.128 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.420 -0.249 -0.799 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.808 0.654 -2.205 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.444 0.975 -1.584 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.664 0.860 1.388 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.699 2.123 0.680 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.234 2.576 1.582 1.00 0.00 H new