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 -136:sc= 1.07 USER MOD Set 1.2: A 23 THR OG1 : rot -81:sc= 1.2 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= -1.47! K(o=-1.5!,f=0) USER MOD Single : A 12 THR OG1 : rot 95:sc= 1.22 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.134 X(o=-0.13,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 3 1.107 -0.513 -3.675 1.00 0.00 N ATOM 19 CA GLU A 3 0.477 -1.145 -2.528 1.00 0.00 C ATOM 20 C GLU A 3 -0.778 -0.386 -2.116 1.00 0.00 C ATOM 21 O GLU A 3 -0.713 0.762 -1.648 1.00 0.00 O ATOM 22 CB GLU A 3 1.454 -1.211 -1.358 1.00 0.00 C ATOM 23 CG GLU A 3 1.008 -2.136 -0.246 1.00 0.00 C ATOM 24 CD GLU A 3 0.914 -3.580 -0.680 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.963 -4.192 -0.945 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.210 -4.112 -0.730 1.00 0.00 O ATOM 0 HA GLU A 3 0.192 -2.158 -2.810 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.426 -1.541 -1.725 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.590 -0.208 -0.952 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.707 -2.058 0.586 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.036 -1.809 0.123 1.00 0.00 H new ATOM 33 N THR A 4 -1.917 -1.035 -2.277 1.00 0.00 N ATOM 34 CA THR A 4 -3.181 -0.437 -1.917 1.00 0.00 C ATOM 35 C THR A 4 -3.806 -1.168 -0.741 1.00 0.00 C ATOM 36 O THR A 4 -3.564 -2.355 -0.534 1.00 0.00 O ATOM 37 CB THR A 4 -4.169 -0.409 -3.093 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.250 -1.703 -3.705 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.755 0.624 -4.130 1.00 0.00 C ATOM 0 H THR A 4 -1.988 -1.979 -2.656 1.00 0.00 H new ATOM 0 HA THR A 4 -2.970 0.594 -1.634 1.00 0.00 H new ATOM 0 HB THR A 4 -5.148 -0.133 -2.702 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.884 -1.673 -4.452 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.472 0.623 -4.951 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.732 1.612 -3.670 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.764 0.379 -4.513 1.00 0.00 H new ATOM 47 N CYS A 5 -4.610 -0.458 0.027 1.00 0.00 N ATOM 48 CA CYS A 5 -5.258 -1.054 1.183 1.00 0.00 C ATOM 49 C CYS A 5 -6.764 -1.048 1.001 1.00 0.00 C ATOM 50 O CYS A 5 -7.519 -0.868 1.948 1.00 0.00 O ATOM 51 CB CYS A 5 -4.867 -0.309 2.467 1.00 0.00 C ATOM 52 SG CYS A 5 -5.385 -1.140 4.007 1.00 0.00 S ATOM 0 H CYS A 5 -4.830 0.526 -0.126 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.922 -2.087 1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.785 -0.182 2.483 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.305 0.689 2.442 1.00 0.00 H new ATOM 57 N VAL A 6 -7.195 -1.266 -0.228 1.00 0.00 N ATOM 58 CA VAL A 6 -8.618 -1.298 -0.537 1.00 0.00 C ATOM 59 C VAL A 6 -9.276 -2.478 0.168 1.00 0.00 C ATOM 60 O VAL A 6 -10.398 -2.376 0.663 1.00 0.00 O ATOM 61 CB VAL A 6 -8.873 -1.390 -2.056 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.355 -1.240 -2.366 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.060 -0.341 -2.801 1.00 0.00 C ATOM 0 H VAL A 6 -6.584 -1.424 -1.029 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.055 -0.365 -0.181 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.554 -2.376 -2.395 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.510 -1.308 -3.443 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.913 -2.033 -1.868 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.705 -0.271 -2.010 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.254 -0.422 -3.871 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.344 0.653 -2.455 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.999 -0.501 -2.611 1.00 0.00 H new ATOM 73 N GLY A 7 -8.554 -3.593 0.222 1.00 0.00 N ATOM 74 CA GLY A 7 -9.058 -4.786 0.876 1.00 0.00 C ATOM 75 C GLY A 7 -8.823 -4.778 2.371 1.00 0.00 C ATOM 76 O GLY A 7 -9.138 -5.740 3.065 1.00 0.00 O ATOM 0 H GLY A 7 -7.621 -3.691 -0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.126 -4.878 0.681 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.578 -5.663 0.442 1.00 0.00 H new ATOM 80 N GLY A 8 -8.272 -3.682 2.853 1.00 0.00 N ATOM 81 CA GLY A 8 -7.998 -3.535 4.272 1.00 0.00 C ATOM 82 C GLY A 8 -6.686 -4.171 4.700 1.00 0.00 C ATOM 83 O GLY A 8 -6.337 -4.145 5.879 1.00 0.00 O ATOM 0 H GLY A 8 -8.004 -2.879 2.284 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.979 -2.475 4.523 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.813 -3.982 4.841 1.00 0.00 H new ATOM 87 N THR A 9 -5.956 -4.734 3.744 1.00 0.00 N ATOM 88 CA THR A 9 -4.675 -5.372 4.030 1.00 0.00 C ATOM 89 C THR A 9 -3.713 -5.215 2.859 1.00 0.00 C ATOM 90 O THR A 9 -4.122 -5.300 1.700 1.00 0.00 O ATOM 91 CB THR A 9 -4.837 -6.879 4.329 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.690 -7.485 3.348 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.401 -7.121 5.722 1.00 0.00 C ATOM 0 H THR A 9 -6.230 -4.762 2.762 1.00 0.00 H new ATOM 0 HA THR A 9 -4.273 -4.874 4.912 1.00 0.00 H new ATOM 0 HB THR A 9 -3.847 -7.332 4.286 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.786 -8.440 3.544 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.500 -8.193 5.893 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.728 -6.695 6.466 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.380 -6.649 5.805 1.00 0.00 H new ATOM 101 N CYS A 10 -2.442 -4.998 3.171 1.00 0.00 N ATOM 102 CA CYS A 10 -1.412 -4.842 2.149 1.00 0.00 C ATOM 103 C CYS A 10 -0.659 -6.150 1.953 1.00 0.00 C ATOM 104 O CYS A 10 -0.672 -7.025 2.821 1.00 0.00 O ATOM 105 CB CYS A 10 -0.405 -3.759 2.531 1.00 0.00 C ATOM 106 SG CYS A 10 -1.116 -2.320 3.397 1.00 0.00 S ATOM 0 H CYS A 10 -2.097 -4.926 4.128 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.915 -4.553 1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.362 -4.204 3.165 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.093 -3.411 1.626 1.00 0.00 H new ATOM 111 N ASN A 11 0.013 -6.259 0.823 1.00 0.00 N ATOM 112 CA ASN A 11 0.808 -7.439 0.508 1.00 0.00 C ATOM 113 C ASN A 11 2.213 -7.268 1.064 1.00 0.00 C ATOM 114 O ASN A 11 2.838 -8.225 1.522 1.00 0.00 O ATOM 115 CB ASN A 11 0.868 -7.681 -1.007 1.00 0.00 C ATOM 116 CG ASN A 11 -0.439 -8.199 -1.588 1.00 0.00 C ATOM 117 OD1 ASN A 11 -0.513 -8.538 -2.768 1.00 0.00 O ATOM 118 ND2 ASN A 11 -1.480 -8.266 -0.771 1.00 0.00 N ATOM 0 H ASN A 11 0.026 -5.540 0.100 1.00 0.00 H new ATOM 0 HA ASN A 11 0.334 -8.307 0.967 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.135 -6.749 -1.506 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.662 -8.397 -1.222 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.378 -8.607 -1.115 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.384 -7.977 0.202 1.00 0.00 H new ATOM 125 N THR A 12 2.699 -6.032 1.019 1.00 0.00 N ATOM 126 CA THR A 12 4.027 -5.703 1.514 1.00 0.00 C ATOM 127 C THR A 12 4.122 -5.921 3.025 1.00 0.00 C ATOM 128 O THR A 12 3.313 -5.397 3.794 1.00 0.00 O ATOM 129 CB THR A 12 4.394 -4.240 1.178 1.00 0.00 C ATOM 130 OG1 THR A 12 4.437 -4.058 -0.241 1.00 0.00 O ATOM 131 CG2 THR A 12 5.741 -3.853 1.772 1.00 0.00 C ATOM 0 H THR A 12 2.186 -5.236 0.641 1.00 0.00 H new ATOM 0 HA THR A 12 4.733 -6.369 1.018 1.00 0.00 H new ATOM 0 HB THR A 12 3.627 -3.600 1.613 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.573 -3.718 -0.554 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.968 -2.818 1.516 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.705 -3.959 2.856 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.517 -4.504 1.370 1.00 0.00 H new ATOM 139 N PRO A 13 5.113 -6.710 3.467 1.00 0.00 N ATOM 140 CA PRO A 13 5.317 -7.006 4.884 1.00 0.00 C ATOM 141 C PRO A 13 5.631 -5.756 5.701 1.00 0.00 C ATOM 142 O PRO A 13 6.481 -4.940 5.322 1.00 0.00 O ATOM 143 CB PRO A 13 6.516 -7.959 4.900 1.00 0.00 C ATOM 144 CG PRO A 13 6.631 -8.471 3.507 1.00 0.00 C ATOM 145 CD PRO A 13 6.103 -7.384 2.616 1.00 0.00 C ATOM 0 HA PRO A 13 4.418 -7.429 5.332 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.426 -7.441 5.205 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.361 -8.774 5.607 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.667 -8.705 3.263 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.058 -9.390 3.381 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.893 -6.703 2.299 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.649 -7.789 1.712 1.00 0.00 H new ATOM 153 N GLY A 14 4.942 -5.626 6.822 1.00 0.00 N ATOM 154 CA GLY A 14 5.137 -4.493 7.708 1.00 0.00 C ATOM 155 C GLY A 14 4.633 -3.188 7.121 1.00 0.00 C ATOM 156 O GLY A 14 5.161 -2.119 7.427 1.00 0.00 O ATOM 0 H GLY A 14 4.240 -6.294 7.140 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.624 -4.683 8.651 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.198 -4.396 7.937 1.00 0.00 H new ATOM 160 N ALA A 15 3.605 -3.269 6.289 1.00 0.00 N ATOM 161 CA ALA A 15 3.031 -2.081 5.679 1.00 0.00 C ATOM 162 C ALA A 15 1.789 -1.636 6.440 1.00 0.00 C ATOM 163 O ALA A 15 0.934 -2.452 6.786 1.00 0.00 O ATOM 164 CB ALA A 15 2.700 -2.331 4.216 1.00 0.00 C ATOM 0 H ALA A 15 3.153 -4.143 6.022 1.00 0.00 H new ATOM 0 HA ALA A 15 3.771 -1.282 5.729 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.272 -1.428 3.780 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.610 -2.597 3.678 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.981 -3.147 4.140 1.00 0.00 H new ATOM 170 N THR A 16 1.696 -0.344 6.688 1.00 0.00 N ATOM 171 CA THR A 16 0.565 0.228 7.389 1.00 0.00 C ATOM 172 C THR A 16 -0.521 0.613 6.391 1.00 0.00 C ATOM 173 O THR A 16 -0.231 0.965 5.245 1.00 0.00 O ATOM 174 CB THR A 16 0.982 1.469 8.192 1.00 0.00 C ATOM 175 OG1 THR A 16 2.321 1.296 8.679 1.00 0.00 O ATOM 176 CG2 THR A 16 0.042 1.699 9.367 1.00 0.00 C ATOM 0 H THR A 16 2.402 0.337 6.409 1.00 0.00 H new ATOM 0 HA THR A 16 0.182 -0.521 8.082 1.00 0.00 H new ATOM 0 HB THR A 16 0.933 2.337 7.535 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.588 2.088 9.190 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.359 2.584 9.919 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.973 1.847 8.998 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.065 0.832 10.027 1.00 0.00 H new ATOM 184 N CYS A 17 -1.763 0.536 6.823 1.00 0.00 N ATOM 185 CA CYS A 17 -2.888 0.864 5.964 1.00 0.00 C ATOM 186 C CYS A 17 -3.118 2.370 5.900 1.00 0.00 C ATOM 187 O CYS A 17 -3.089 3.065 6.916 1.00 0.00 O ATOM 188 CB CYS A 17 -4.154 0.161 6.452 1.00 0.00 C ATOM 189 SG CYS A 17 -5.591 0.369 5.349 1.00 0.00 S ATOM 0 H CYS A 17 -2.022 0.248 7.767 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.651 0.515 4.959 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.946 -0.903 6.564 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.410 0.541 7.441 1.00 0.00 H new ATOM 194 N SER A 18 -3.353 2.858 4.695 1.00 0.00 N ATOM 195 CA SER A 18 -3.608 4.263 4.445 1.00 0.00 C ATOM 196 C SER A 18 -4.628 4.368 3.332 1.00 0.00 C ATOM 197 O SER A 18 -4.343 4.918 2.273 1.00 0.00 O ATOM 198 CB SER A 18 -2.307 4.977 4.068 1.00 0.00 C ATOM 199 OG SER A 18 -1.346 4.848 5.103 1.00 0.00 O ATOM 0 H SER A 18 -3.372 2.282 3.854 1.00 0.00 H new ATOM 0 HA SER A 18 -3.998 4.744 5.342 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.911 4.558 3.143 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.507 6.032 3.880 1.00 0.00 H new ATOM 0 HG SER A 18 -0.908 5.712 5.252 1.00 0.00 H new ATOM 205 N TRP A 19 -5.797 3.768 3.587 1.00 0.00 N ATOM 206 CA TRP A 19 -6.898 3.699 2.627 1.00 0.00 C ATOM 207 C TRP A 19 -6.974 4.928 1.727 1.00 0.00 C ATOM 208 O TRP A 19 -6.963 6.065 2.195 1.00 0.00 O ATOM 209 CB TRP A 19 -8.237 3.508 3.345 1.00 0.00 C ATOM 210 CG TRP A 19 -9.197 2.667 2.559 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.320 1.311 2.610 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.139 3.116 1.576 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.279 0.886 1.726 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.800 1.975 1.081 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.492 4.370 1.070 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.788 2.050 0.106 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.476 4.445 0.101 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.114 3.290 -0.372 1.00 0.00 C ATOM 0 H TRP A 19 -6.004 3.313 4.476 1.00 0.00 H new ATOM 0 HA TRP A 19 -6.695 2.836 1.993 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.062 3.043 4.315 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.685 4.483 3.535 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.744 0.663 3.255 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.558 -0.083 1.574 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.005 5.265 1.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.281 1.162 -0.261 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.757 5.409 -0.297 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.879 3.381 -1.129 1.00 0.00 H new ATOM 229 N PRO A 20 -7.036 4.696 0.409 1.00 0.00 N ATOM 230 CA PRO A 20 -7.052 3.352 -0.164 1.00 0.00 C ATOM 231 C PRO A 20 -5.670 2.813 -0.538 1.00 0.00 C ATOM 232 O PRO A 20 -5.555 1.941 -1.399 1.00 0.00 O ATOM 233 CB PRO A 20 -7.882 3.571 -1.416 1.00 0.00 C ATOM 234 CG PRO A 20 -7.513 4.947 -1.875 1.00 0.00 C ATOM 235 CD PRO A 20 -7.119 5.726 -0.638 1.00 0.00 C ATOM 0 HA PRO A 20 -7.434 2.612 0.540 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.656 2.825 -2.178 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.948 3.496 -1.203 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.689 4.909 -2.588 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.352 5.424 -2.382 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.166 6.238 -0.773 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.858 6.489 -0.392 1.00 0.00 H new ATOM 243 N VAL A 21 -4.623 3.307 0.104 1.00 0.00 N ATOM 244 CA VAL A 21 -3.271 2.837 -0.203 1.00 0.00 C ATOM 245 C VAL A 21 -2.544 2.333 1.034 1.00 0.00 C ATOM 246 O VAL A 21 -3.135 2.199 2.099 1.00 0.00 O ATOM 247 CB VAL A 21 -2.410 3.926 -0.881 1.00 0.00 C ATOM 248 CG1 VAL A 21 -2.896 4.197 -2.296 1.00 0.00 C ATOM 249 CG2 VAL A 21 -2.400 5.211 -0.066 1.00 0.00 C ATOM 0 H VAL A 21 -4.675 4.022 0.830 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.404 2.009 -0.899 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.387 3.553 -0.932 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.275 4.967 -2.753 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.831 3.282 -2.885 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.931 4.537 -2.266 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.785 5.957 -0.570 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.418 5.587 0.033 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.989 5.011 0.924 1.00 0.00 H new ATOM 259 N CYS A 22 -1.263 2.036 0.879 1.00 0.00 N ATOM 260 CA CYS A 22 -0.457 1.537 1.984 1.00 0.00 C ATOM 261 C CYS A 22 0.815 2.357 2.148 1.00 0.00 C ATOM 262 O CYS A 22 1.374 2.853 1.171 1.00 0.00 O ATOM 263 CB CYS A 22 -0.118 0.068 1.759 1.00 0.00 C ATOM 264 SG CYS A 22 -1.566 -1.036 1.890 1.00 0.00 S ATOM 0 H CYS A 22 -0.758 2.132 -0.002 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.037 1.632 2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.330 -0.047 0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.632 -0.240 2.487 1.00 0.00 H new ATOM 269 N THR A 23 1.264 2.502 3.389 1.00 0.00 N ATOM 270 CA THR A 23 2.469 3.261 3.689 1.00 0.00 C ATOM 271 C THR A 23 3.352 2.494 4.663 1.00 0.00 C ATOM 272 O THR A 23 2.895 1.574 5.333 1.00 0.00 O ATOM 273 CB THR A 23 2.145 4.638 4.309 1.00 0.00 C ATOM 274 OG1 THR A 23 1.289 4.472 5.447 1.00 0.00 O ATOM 275 CG2 THR A 23 1.474 5.558 3.300 1.00 0.00 C ATOM 0 H THR A 23 0.807 2.100 4.208 1.00 0.00 H new ATOM 0 HA THR A 23 2.988 3.413 2.742 1.00 0.00 H new ATOM 0 HB THR A 23 3.086 5.095 4.617 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.362 4.368 5.147 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.260 6.518 3.769 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.138 5.710 2.449 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.543 5.106 2.958 1.00 0.00 H new ATOM 283 N ARG A 24 4.608 2.879 4.750 1.00 0.00 N ATOM 284 CA ARG A 24 5.541 2.243 5.656 1.00 0.00 C ATOM 285 C ARG A 24 6.583 3.261 6.090 1.00 0.00 C ATOM 286 O ARG A 24 7.208 3.909 5.253 1.00 0.00 O ATOM 287 CB ARG A 24 6.205 1.029 4.998 1.00 0.00 C ATOM 288 CG ARG A 24 7.068 0.219 5.954 1.00 0.00 C ATOM 289 CD ARG A 24 7.449 -1.130 5.365 1.00 0.00 C ATOM 290 NE ARG A 24 8.278 -1.005 4.167 1.00 0.00 N ATOM 291 CZ ARG A 24 8.718 -2.045 3.456 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.386 -3.285 3.810 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.483 -1.846 2.387 1.00 0.00 N ATOM 0 H ARG A 24 5.009 3.637 4.198 1.00 0.00 H new ATOM 0 HA ARG A 24 5.001 1.883 6.532 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.432 0.383 4.582 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.820 1.368 4.164 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.972 0.780 6.192 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.530 0.068 6.890 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.985 -1.712 6.115 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.543 -1.684 5.120 1.00 0.00 H new ATOM 0 HE ARG A 24 8.535 -0.068 3.857 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.794 -3.441 4.626 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.723 -4.079 3.265 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.734 -0.897 2.109 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.819 -2.642 1.845 1.00 0.00 H new ATOM 307 N ASN A 25 6.734 3.413 7.401 1.00 0.00 N ATOM 308 CA ASN A 25 7.678 4.369 7.984 1.00 0.00 C ATOM 309 C ASN A 25 7.341 5.795 7.542 1.00 0.00 C ATOM 310 O ASN A 25 8.218 6.636 7.372 1.00 0.00 O ATOM 311 CB ASN A 25 9.122 4.011 7.601 1.00 0.00 C ATOM 312 CG ASN A 25 10.152 4.709 8.472 1.00 0.00 C ATOM 313 OD1 ASN A 25 10.191 4.507 9.683 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.988 5.535 7.862 1.00 0.00 N ATOM 0 H ASN A 25 6.207 2.879 8.092 1.00 0.00 H new ATOM 0 HA ASN A 25 7.591 4.316 9.069 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.257 2.932 7.680 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.293 4.278 6.558 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.698 6.031 8.400 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.922 5.675 6.854 1.00 0.00 H new ATOM 321 N GLY A 26 6.048 6.054 7.366 1.00 0.00 N ATOM 322 CA GLY A 26 5.595 7.373 6.956 1.00 0.00 C ATOM 323 C GLY A 26 5.797 7.644 5.474 1.00 0.00 C ATOM 324 O GLY A 26 5.600 8.766 5.013 1.00 0.00 O ATOM 0 H GLY A 26 5.303 5.371 7.501 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.537 7.477 7.196 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.129 8.128 7.533 1.00 0.00 H new ATOM 328 N LEU A 27 6.171 6.616 4.723 1.00 0.00 N ATOM 329 CA LEU A 27 6.377 6.757 3.288 1.00 0.00 C ATOM 330 C LEU A 27 5.415 5.850 2.542 1.00 0.00 C ATOM 331 O LEU A 27 5.308 4.665 2.853 1.00 0.00 O ATOM 332 CB LEU A 27 7.823 6.420 2.894 1.00 0.00 C ATOM 333 CG LEU A 27 8.844 7.555 3.056 1.00 0.00 C ATOM 334 CD1 LEU A 27 9.144 7.822 4.522 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.123 7.225 2.303 1.00 0.00 C ATOM 0 H LEU A 27 6.338 5.677 5.084 1.00 0.00 H new ATOM 0 HA LEU A 27 6.188 7.796 3.018 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.154 5.571 3.493 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.830 6.097 1.853 1.00 0.00 H new ATOM 0 HG LEU A 27 8.410 8.461 2.634 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.870 8.631 4.603 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.225 8.106 5.035 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.552 6.921 4.980 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.838 8.038 2.426 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.550 6.303 2.698 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.899 7.097 1.244 1.00 0.00 H new ATOM 347 N PRO A 28 4.692 6.388 1.555 1.00 0.00 N ATOM 348 CA PRO A 28 3.733 5.610 0.780 1.00 0.00 C ATOM 349 C PRO A 28 4.402 4.521 -0.040 1.00 0.00 C ATOM 350 O PRO A 28 5.471 4.720 -0.620 1.00 0.00 O ATOM 351 CB PRO A 28 3.066 6.623 -0.145 1.00 0.00 C ATOM 352 CG PRO A 28 3.455 7.970 0.373 1.00 0.00 C ATOM 353 CD PRO A 28 4.745 7.790 1.124 1.00 0.00 C ATOM 0 HA PRO A 28 3.028 5.098 1.435 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.398 6.490 -1.175 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.983 6.501 -0.141 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.580 8.678 -0.446 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.680 8.372 1.026 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.610 7.983 0.490 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.814 8.470 1.973 1.00 0.00 H new ATOM 361 N VAL A 29 3.752 3.378 -0.095 1.00 0.00 N ATOM 362 CA VAL A 29 4.255 2.251 -0.853 1.00 0.00 C ATOM 363 C VAL A 29 3.617 2.256 -2.237 1.00 0.00 C ATOM 364 O VAL A 29 2.396 2.171 -2.369 1.00 0.00 O ATOM 365 CB VAL A 29 3.982 0.908 -0.131 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.624 -0.245 -0.890 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.505 0.955 1.298 1.00 0.00 C ATOM 0 H VAL A 29 2.867 3.204 0.380 1.00 0.00 H new ATOM 0 HA VAL A 29 5.337 2.349 -0.946 1.00 0.00 H new ATOM 0 HB VAL A 29 2.904 0.747 -0.101 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.422 -1.181 -0.369 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.209 -0.294 -1.897 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.701 -0.087 -0.949 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.305 0.003 1.790 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.579 1.138 1.286 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.006 1.757 1.842 1.00 0.00 H new