USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=7 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 -150:sc= 1.04 USER MOD Set 1.2: A 23 THR OG1 : rot -106:sc= -0.226! 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=-0.36) USER MOD Single : A 12 THR OG1 : rot 73:sc= 1.23 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.0401 F(o=-1.8!,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 3 0.962 -0.126 -4.114 1.00 0.00 N ATOM 19 CA GLU A 3 0.400 -0.916 -3.030 1.00 0.00 C ATOM 20 C GLU A 3 -0.852 -0.246 -2.482 1.00 0.00 C ATOM 21 O GLU A 3 -0.786 0.822 -1.866 1.00 0.00 O ATOM 22 CB GLU A 3 1.430 -1.116 -1.915 1.00 0.00 C ATOM 23 CG GLU A 3 1.048 -2.199 -0.920 1.00 0.00 C ATOM 24 CD GLU A 3 2.197 -2.602 -0.018 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.848 -1.709 0.572 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.444 -3.818 0.120 1.00 0.00 O ATOM 0 HA GLU A 3 0.128 -1.895 -3.424 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.392 -1.368 -2.362 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.563 -0.175 -1.382 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.218 -1.846 -0.308 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.694 -3.075 -1.463 1.00 0.00 H new ATOM 33 N THR A 4 -1.990 -0.873 -2.716 1.00 0.00 N ATOM 34 CA THR A 4 -3.255 -0.341 -2.251 1.00 0.00 C ATOM 35 C THR A 4 -3.740 -1.094 -1.025 1.00 0.00 C ATOM 36 O THR A 4 -3.441 -2.273 -0.853 1.00 0.00 O ATOM 37 CB THR A 4 -4.341 -0.411 -3.333 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.480 -1.759 -3.801 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.010 0.510 -4.499 1.00 0.00 C ATOM 0 H THR A 4 -2.063 -1.753 -3.227 1.00 0.00 H new ATOM 0 HA THR A 4 -3.078 0.705 -2.000 1.00 0.00 H new ATOM 0 HB THR A 4 -5.282 -0.082 -2.893 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.176 -1.796 -4.490 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.796 0.441 -5.251 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.938 1.537 -4.142 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.059 0.212 -4.939 1.00 0.00 H new ATOM 47 N CYS A 5 -4.504 -0.416 -0.190 1.00 0.00 N ATOM 48 CA CYS A 5 -5.041 -1.030 1.013 1.00 0.00 C ATOM 49 C CYS A 5 -6.559 -1.036 0.956 1.00 0.00 C ATOM 50 O CYS A 5 -7.232 -0.793 1.949 1.00 0.00 O ATOM 51 CB CYS A 5 -4.562 -0.286 2.266 1.00 0.00 C ATOM 52 SG CYS A 5 -4.829 -1.200 3.823 1.00 0.00 S ATOM 0 H CYS A 5 -4.768 0.561 -0.321 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.680 -2.057 1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.499 -0.069 2.162 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.079 0.672 2.326 1.00 0.00 H new ATOM 57 N VAL A 6 -7.092 -1.317 -0.224 1.00 0.00 N ATOM 58 CA VAL A 6 -8.537 -1.352 -0.422 1.00 0.00 C ATOM 59 C VAL A 6 -9.170 -2.439 0.443 1.00 0.00 C ATOM 60 O VAL A 6 -10.224 -2.235 1.044 1.00 0.00 O ATOM 61 CB VAL A 6 -8.905 -1.592 -1.901 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.409 -1.477 -2.112 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.161 -0.619 -2.803 1.00 0.00 C ATOM 0 H VAL A 6 -6.547 -1.525 -1.061 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.926 -0.378 -0.126 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.603 -2.605 -2.165 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.643 -1.650 -3.162 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.920 -2.219 -1.499 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.741 -0.479 -1.826 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.434 -0.804 -3.842 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.428 0.403 -2.534 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.087 -0.757 -2.680 1.00 0.00 H new ATOM 73 N GLY A 7 -8.504 -3.585 0.511 1.00 0.00 N ATOM 74 CA GLY A 7 -8.996 -4.692 1.311 1.00 0.00 C ATOM 75 C GLY A 7 -8.526 -4.624 2.747 1.00 0.00 C ATOM 76 O GLY A 7 -8.634 -5.594 3.495 1.00 0.00 O ATOM 0 H GLY A 7 -7.627 -3.769 0.024 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.086 -4.696 1.289 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.665 -5.631 0.868 1.00 0.00 H new ATOM 80 N GLY A 8 -7.997 -3.473 3.117 1.00 0.00 N ATOM 81 CA GLY A 8 -7.501 -3.264 4.467 1.00 0.00 C ATOM 82 C GLY A 8 -6.272 -4.094 4.769 1.00 0.00 C ATOM 83 O GLY A 8 -5.973 -4.383 5.926 1.00 0.00 O ATOM 0 H GLY A 8 -7.899 -2.666 2.501 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.265 -2.209 4.604 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.286 -3.511 5.181 1.00 0.00 H new ATOM 87 N THR A 9 -5.566 -4.472 3.719 1.00 0.00 N ATOM 88 CA THR A 9 -4.361 -5.275 3.840 1.00 0.00 C ATOM 89 C THR A 9 -3.393 -4.987 2.696 1.00 0.00 C ATOM 90 O THR A 9 -3.815 -4.703 1.573 1.00 0.00 O ATOM 91 CB THR A 9 -4.694 -6.780 3.854 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.891 -7.024 3.102 1.00 0.00 O ATOM 93 CG2 THR A 9 -4.862 -7.297 5.276 1.00 0.00 C ATOM 0 H THR A 9 -5.811 -4.232 2.758 1.00 0.00 H new ATOM 0 HA THR A 9 -3.890 -5.005 4.785 1.00 0.00 H new ATOM 0 HB THR A 9 -3.861 -7.313 3.396 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.095 -7.982 3.114 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.096 -8.361 5.251 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.937 -7.142 5.831 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.673 -6.758 5.765 1.00 0.00 H new ATOM 101 N CYS A 10 -2.104 -5.069 2.990 1.00 0.00 N ATOM 102 CA CYS A 10 -1.065 -4.835 1.993 1.00 0.00 C ATOM 103 C CYS A 10 -0.342 -6.133 1.689 1.00 0.00 C ATOM 104 O CYS A 10 -0.492 -7.125 2.406 1.00 0.00 O ATOM 105 CB CYS A 10 -0.062 -3.789 2.471 1.00 0.00 C ATOM 106 SG CYS A 10 -0.824 -2.265 3.124 1.00 0.00 S ATOM 0 H CYS A 10 -1.749 -5.298 3.918 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.544 -4.459 1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.564 -4.230 3.247 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.595 -3.527 1.642 1.00 0.00 H new ATOM 111 N ASN A 11 0.440 -6.116 0.630 1.00 0.00 N ATOM 112 CA ASN A 11 1.197 -7.286 0.217 1.00 0.00 C ATOM 113 C ASN A 11 2.496 -7.369 0.997 1.00 0.00 C ATOM 114 O ASN A 11 2.986 -8.455 1.304 1.00 0.00 O ATOM 115 CB ASN A 11 1.497 -7.246 -1.286 1.00 0.00 C ATOM 116 CG ASN A 11 0.247 -7.329 -2.141 1.00 0.00 C ATOM 117 OD1 ASN A 11 -0.595 -6.435 -2.126 1.00 0.00 O ATOM 118 ND2 ASN A 11 0.116 -8.410 -2.896 1.00 0.00 N ATOM 0 H ASN A 11 0.571 -5.299 0.033 1.00 0.00 H new ATOM 0 HA ASN A 11 0.593 -8.169 0.424 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.031 -6.325 -1.520 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.161 -8.072 -1.541 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.705 -8.520 -3.491 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.836 -9.132 -2.882 1.00 0.00 H new ATOM 125 N THR A 12 3.053 -6.209 1.301 1.00 0.00 N ATOM 126 CA THR A 12 4.304 -6.140 2.035 1.00 0.00 C ATOM 127 C THR A 12 4.073 -6.297 3.536 1.00 0.00 C ATOM 128 O THR A 12 3.249 -5.598 4.128 1.00 0.00 O ATOM 129 CB THR A 12 5.026 -4.805 1.773 1.00 0.00 C ATOM 130 OG1 THR A 12 4.967 -4.482 0.377 1.00 0.00 O ATOM 131 CG2 THR A 12 6.483 -4.881 2.211 1.00 0.00 C ATOM 0 H THR A 12 2.658 -5.302 1.051 1.00 0.00 H new ATOM 0 HA THR A 12 4.928 -6.961 1.682 1.00 0.00 H new ATOM 0 HB THR A 12 4.525 -4.029 2.352 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.058 -4.197 0.145 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.972 -3.926 2.016 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.531 -5.102 3.277 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.990 -5.669 1.654 1.00 0.00 H new ATOM 139 N PRO A 13 4.804 -7.224 4.173 1.00 0.00 N ATOM 140 CA PRO A 13 4.689 -7.471 5.609 1.00 0.00 C ATOM 141 C PRO A 13 5.104 -6.251 6.430 1.00 0.00 C ATOM 142 O PRO A 13 6.098 -5.591 6.125 1.00 0.00 O ATOM 143 CB PRO A 13 5.652 -8.634 5.870 1.00 0.00 C ATOM 144 CG PRO A 13 5.941 -9.220 4.531 1.00 0.00 C ATOM 145 CD PRO A 13 5.798 -8.100 3.541 1.00 0.00 C ATOM 0 HA PRO A 13 3.661 -7.690 5.898 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.566 -8.286 6.352 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.204 -9.373 6.533 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.946 -9.641 4.499 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.249 -10.031 4.304 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.744 -7.584 3.376 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.459 -8.461 2.570 1.00 0.00 H new ATOM 153 N GLY A 14 4.333 -5.964 7.470 1.00 0.00 N ATOM 154 CA GLY A 14 4.624 -4.829 8.329 1.00 0.00 C ATOM 155 C GLY A 14 4.335 -3.499 7.660 1.00 0.00 C ATOM 156 O GLY A 14 4.973 -2.488 7.961 1.00 0.00 O ATOM 0 H GLY A 14 3.507 -6.499 7.737 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.033 -4.908 9.241 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.673 -4.862 8.625 1.00 0.00 H new ATOM 160 N ALA A 15 3.369 -3.496 6.756 1.00 0.00 N ATOM 161 CA ALA A 15 2.985 -2.285 6.051 1.00 0.00 C ATOM 162 C ALA A 15 1.827 -1.598 6.757 1.00 0.00 C ATOM 163 O ALA A 15 0.941 -2.256 7.304 1.00 0.00 O ATOM 164 CB ALA A 15 2.613 -2.598 4.613 1.00 0.00 C ATOM 0 H ALA A 15 2.834 -4.324 6.492 1.00 0.00 H new ATOM 0 HA ALA A 15 3.840 -1.608 6.048 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.328 -1.678 4.102 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.467 -3.046 4.105 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.776 -3.296 4.597 1.00 0.00 H new ATOM 170 N THR A 16 1.829 -0.278 6.729 1.00 0.00 N ATOM 171 CA THR A 16 0.776 0.502 7.343 1.00 0.00 C ATOM 172 C THR A 16 -0.335 0.739 6.328 1.00 0.00 C ATOM 173 O THR A 16 -0.081 0.832 5.125 1.00 0.00 O ATOM 174 CB THR A 16 1.309 1.851 7.844 1.00 0.00 C ATOM 175 OG1 THR A 16 2.672 1.699 8.271 1.00 0.00 O ATOM 176 CG2 THR A 16 0.471 2.371 9.004 1.00 0.00 C ATOM 0 H THR A 16 2.557 0.279 6.282 1.00 0.00 H new ATOM 0 HA THR A 16 0.389 -0.053 8.198 1.00 0.00 H new ATOM 0 HB THR A 16 1.252 2.569 7.026 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.013 2.561 8.589 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.870 3.328 9.341 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.561 2.502 8.677 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.503 1.655 9.826 1.00 0.00 H new ATOM 184 N CYS A 17 -1.560 0.819 6.801 1.00 0.00 N ATOM 185 CA CYS A 17 -2.691 1.029 5.915 1.00 0.00 C ATOM 186 C CYS A 17 -3.081 2.499 5.859 1.00 0.00 C ATOM 187 O CYS A 17 -3.141 3.184 6.880 1.00 0.00 O ATOM 188 CB CYS A 17 -3.887 0.184 6.354 1.00 0.00 C ATOM 189 SG CYS A 17 -5.291 0.230 5.190 1.00 0.00 S ATOM 0 H CYS A 17 -1.801 0.743 7.789 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.389 0.717 4.915 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.564 -0.850 6.477 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.226 0.531 7.330 1.00 0.00 H new ATOM 194 N SER A 18 -3.346 2.968 4.654 1.00 0.00 N ATOM 195 CA SER A 18 -3.743 4.341 4.413 1.00 0.00 C ATOM 196 C SER A 18 -4.778 4.352 3.309 1.00 0.00 C ATOM 197 O SER A 18 -4.548 4.912 2.243 1.00 0.00 O ATOM 198 CB SER A 18 -2.521 5.182 4.037 1.00 0.00 C ATOM 199 OG SER A 18 -1.553 5.147 5.074 1.00 0.00 O ATOM 0 H SER A 18 -3.291 2.401 3.808 1.00 0.00 H new ATOM 0 HA SER A 18 -4.176 4.776 5.314 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.085 4.806 3.112 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.825 6.212 3.850 1.00 0.00 H new ATOM 0 HG SER A 18 -1.046 5.986 5.077 1.00 0.00 H new ATOM 205 N TRP A 19 -5.894 3.667 3.581 1.00 0.00 N ATOM 206 CA TRP A 19 -6.998 3.506 2.635 1.00 0.00 C ATOM 207 C TRP A 19 -7.168 4.721 1.723 1.00 0.00 C ATOM 208 O TRP A 19 -7.250 5.858 2.188 1.00 0.00 O ATOM 209 CB TRP A 19 -8.307 3.239 3.384 1.00 0.00 C ATOM 210 CG TRP A 19 -9.268 2.397 2.599 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.373 1.038 2.628 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.239 2.852 1.650 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.348 0.619 1.757 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.896 1.714 1.146 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.616 4.110 1.179 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.909 1.797 0.195 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.622 4.194 0.235 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.259 3.043 -0.249 1.00 0.00 C ATOM 0 H TRP A 19 -6.056 3.204 4.475 1.00 0.00 H new ATOM 0 HA TRP A 19 -6.751 2.652 2.005 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.084 2.742 4.328 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.781 4.190 3.628 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.775 0.385 3.247 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.620 -0.350 1.592 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.130 5.002 1.546 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.400 0.911 -0.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.922 5.163 -0.136 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -13.041 3.142 -0.987 1.00 0.00 H new ATOM 229 N PRO A 20 -7.204 4.484 0.403 1.00 0.00 N ATOM 230 CA PRO A 20 -7.111 3.148 -0.175 1.00 0.00 C ATOM 231 C PRO A 20 -5.697 2.749 -0.607 1.00 0.00 C ATOM 232 O PRO A 20 -5.532 1.959 -1.535 1.00 0.00 O ATOM 233 CB PRO A 20 -8.004 3.292 -1.391 1.00 0.00 C ATOM 234 CG PRO A 20 -7.784 4.699 -1.857 1.00 0.00 C ATOM 235 CD PRO A 20 -7.363 5.503 -0.644 1.00 0.00 C ATOM 0 HA PRO A 20 -7.391 2.372 0.537 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.739 2.572 -2.165 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.050 3.117 -1.138 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.016 4.734 -2.629 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.695 5.108 -2.294 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.433 6.043 -0.823 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.115 6.244 -0.372 1.00 0.00 H new ATOM 243 N VAL A 21 -4.683 3.273 0.061 1.00 0.00 N ATOM 244 CA VAL A 21 -3.301 2.939 -0.289 1.00 0.00 C ATOM 245 C VAL A 21 -2.521 2.414 0.907 1.00 0.00 C ATOM 246 O VAL A 21 -3.029 2.374 2.023 1.00 0.00 O ATOM 247 CB VAL A 21 -2.536 4.134 -0.902 1.00 0.00 C ATOM 248 CG1 VAL A 21 -3.043 4.437 -2.303 1.00 0.00 C ATOM 249 CG2 VAL A 21 -2.636 5.370 -0.020 1.00 0.00 C ATOM 0 H VAL A 21 -4.782 3.924 0.840 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.377 2.154 -1.041 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.485 3.854 -0.966 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.491 5.281 -2.715 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.899 3.564 -2.939 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.104 4.683 -2.261 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.087 6.191 -0.481 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.683 5.652 0.094 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.210 5.153 0.960 1.00 0.00 H new ATOM 259 N CYS A 22 -1.293 1.997 0.663 1.00 0.00 N ATOM 260 CA CYS A 22 -0.443 1.465 1.715 1.00 0.00 C ATOM 261 C CYS A 22 0.745 2.376 1.975 1.00 0.00 C ATOM 262 O CYS A 22 1.250 3.037 1.066 1.00 0.00 O ATOM 263 CB CYS A 22 0.037 0.061 1.350 1.00 0.00 C ATOM 264 SG CYS A 22 -1.274 -1.203 1.452 1.00 0.00 S ATOM 0 H CYS A 22 -0.859 2.016 -0.260 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.034 1.411 2.630 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.440 0.075 0.337 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.854 -0.220 2.014 1.00 0.00 H new ATOM 269 N THR A 23 1.190 2.404 3.220 1.00 0.00 N ATOM 270 CA THR A 23 2.324 3.214 3.617 1.00 0.00 C ATOM 271 C THR A 23 3.330 2.359 4.369 1.00 0.00 C ATOM 272 O THR A 23 2.988 1.312 4.917 1.00 0.00 O ATOM 273 CB THR A 23 1.907 4.407 4.501 1.00 0.00 C ATOM 274 OG1 THR A 23 0.912 3.997 5.448 1.00 0.00 O ATOM 275 CG2 THR A 23 1.368 5.552 3.656 1.00 0.00 C ATOM 0 H THR A 23 0.775 1.866 3.981 1.00 0.00 H new ATOM 0 HA THR A 23 2.772 3.613 2.707 1.00 0.00 H new ATOM 0 HB THR A 23 2.792 4.756 5.033 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.038 4.347 5.176 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.082 6.380 4.305 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.139 5.886 2.961 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.497 5.212 3.096 1.00 0.00 H new ATOM 283 N ARG A 24 4.570 2.790 4.383 1.00 0.00 N ATOM 284 CA ARG A 24 5.613 2.056 5.060 1.00 0.00 C ATOM 285 C ARG A 24 6.666 3.033 5.553 1.00 0.00 C ATOM 286 O ARG A 24 7.137 3.873 4.792 1.00 0.00 O ATOM 287 CB ARG A 24 6.212 1.018 4.110 1.00 0.00 C ATOM 288 CG ARG A 24 7.125 0.010 4.783 1.00 0.00 C ATOM 289 CD ARG A 24 6.951 -1.389 4.200 1.00 0.00 C ATOM 290 NE ARG A 24 7.025 -1.414 2.733 1.00 0.00 N ATOM 291 CZ ARG A 24 5.957 -1.451 1.922 1.00 0.00 C ATOM 292 NH1 ARG A 24 4.729 -1.456 2.423 1.00 0.00 N ATOM 293 NH2 ARG A 24 6.118 -1.489 0.606 1.00 0.00 N ATOM 0 H ARG A 24 4.882 3.650 3.931 1.00 0.00 H new ATOM 0 HA ARG A 24 5.205 1.525 5.920 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.401 0.483 3.616 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.773 1.536 3.332 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.162 0.325 4.668 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.915 -0.013 5.852 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.720 -2.045 4.608 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.989 -1.791 4.516 1.00 0.00 H new ATOM 0 HE ARG A 24 7.950 -1.402 2.303 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.590 -1.432 3.433 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.923 -1.484 1.798 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.057 -1.490 0.207 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.303 -1.517 -0.007 1.00 0.00 H new ATOM 307 N ASN A 25 6.993 2.937 6.839 1.00 0.00 N ATOM 308 CA ASN A 25 7.973 3.828 7.470 1.00 0.00 C ATOM 309 C ASN A 25 7.540 5.287 7.343 1.00 0.00 C ATOM 310 O ASN A 25 8.369 6.187 7.239 1.00 0.00 O ATOM 311 CB ASN A 25 9.369 3.630 6.860 1.00 0.00 C ATOM 312 CG ASN A 25 10.016 2.314 7.259 1.00 0.00 C ATOM 313 OD1 ASN A 25 9.490 1.666 8.291 1.00 0.00 O flip ATOM 314 ND2 ASN A 25 10.997 1.887 6.655 1.00 0.00 N flip ATOM 0 H ASN A 25 6.592 2.246 7.473 1.00 0.00 H new ATOM 0 HA ASN A 25 8.023 3.573 8.529 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.293 3.675 5.774 1.00 0.00 H new ATOM 0 HB3 ASN A 25 10.014 4.453 7.169 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.377 2.409 5.866 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.431 1.010 6.943 1.00 0.00 H new ATOM 321 N GLY A 26 6.228 5.504 7.360 1.00 0.00 N ATOM 322 CA GLY A 26 5.685 6.846 7.251 1.00 0.00 C ATOM 323 C GLY A 26 5.791 7.412 5.848 1.00 0.00 C ATOM 324 O GLY A 26 5.725 8.623 5.653 1.00 0.00 O ATOM 0 H GLY A 26 5.527 4.768 7.448 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.638 6.835 7.555 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.211 7.503 7.943 1.00 0.00 H new ATOM 328 N LEU A 27 5.944 6.532 4.868 1.00 0.00 N ATOM 329 CA LEU A 27 6.051 6.947 3.476 1.00 0.00 C ATOM 330 C LEU A 27 5.071 6.151 2.629 1.00 0.00 C ATOM 331 O LEU A 27 4.981 4.932 2.761 1.00 0.00 O ATOM 332 CB LEU A 27 7.478 6.737 2.961 1.00 0.00 C ATOM 333 CG LEU A 27 8.559 7.556 3.671 1.00 0.00 C ATOM 334 CD1 LEU A 27 9.940 7.156 3.174 1.00 0.00 C ATOM 335 CD2 LEU A 27 8.330 9.045 3.455 1.00 0.00 C ATOM 0 H LEU A 27 5.997 5.524 5.012 1.00 0.00 H new ATOM 0 HA LEU A 27 5.811 8.008 3.406 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.728 5.680 3.053 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.502 6.979 1.898 1.00 0.00 H new ATOM 0 HG LEU A 27 8.500 7.349 4.740 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.697 7.747 3.689 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.107 6.098 3.376 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.007 7.336 2.101 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.108 9.611 3.967 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.362 9.267 2.388 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.355 9.325 3.855 1.00 0.00 H new ATOM 347 N PRO A 28 4.314 6.826 1.757 1.00 0.00 N ATOM 348 CA PRO A 28 3.337 6.163 0.897 1.00 0.00 C ATOM 349 C PRO A 28 3.998 5.220 -0.094 1.00 0.00 C ATOM 350 O PRO A 28 5.059 5.515 -0.645 1.00 0.00 O ATOM 351 CB PRO A 28 2.641 7.297 0.150 1.00 0.00 C ATOM 352 CG PRO A 28 3.040 8.557 0.851 1.00 0.00 C ATOM 353 CD PRO A 28 4.344 8.277 1.545 1.00 0.00 C ATOM 0 HA PRO A 28 2.650 5.552 1.483 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.945 7.319 -0.897 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.559 7.168 0.165 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.149 9.376 0.140 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.277 8.857 1.569 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.196 8.576 0.934 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.422 8.819 2.488 1.00 0.00 H new ATOM 361 N VAL A 29 3.360 4.091 -0.314 1.00 0.00 N ATOM 362 CA VAL A 29 3.869 3.094 -1.236 1.00 0.00 C ATOM 363 C VAL A 29 3.074 3.126 -2.533 1.00 0.00 C ATOM 364 O VAL A 29 1.873 2.856 -2.547 1.00 0.00 O ATOM 365 CB VAL A 29 3.817 1.677 -0.623 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.442 0.661 -1.568 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.521 1.657 0.725 1.00 0.00 C ATOM 0 H VAL A 29 2.481 3.838 0.136 1.00 0.00 H new ATOM 0 HA VAL A 29 4.912 3.334 -1.443 1.00 0.00 H new ATOM 0 HB VAL A 29 2.772 1.405 -0.472 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.396 -0.331 -1.118 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.896 0.657 -2.511 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.483 0.928 -1.752 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.476 0.652 1.144 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.563 1.950 0.596 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.029 2.355 1.403 1.00 0.00 H new