USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 152 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 16 THR OG1 : rot 64:sc= 0.408 USER MOD Set 1.2: A 18 SER OG : rot -140:sc= 1.01 USER MOD Set 1.3: A 23 THR OG1 : rot -108:sc= 1.54 USER MOD Single : A 1 CYS N :NH3+ -167:sc= -0.033 (180deg=-0.203) 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 :FLIP amide:sc= -0.0149 F(o=-1.9!,f=-0.015) USER MOD Single : A 12 THR OG1 : rot 96:sc= 1.31 USER MOD Single : A 25 ASN : amide:sc= -0.591 X(o=-0.59,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.878 2.010 -5.704 1.00 0.00 N ATOM 2 CA CYS A 1 4.308 0.628 -5.558 1.00 0.00 C ATOM 3 C CYS A 1 3.938 -0.161 -6.799 1.00 0.00 C ATOM 4 O CYS A 1 4.527 -1.198 -7.085 1.00 0.00 O ATOM 5 CB CYS A 1 3.647 -0.006 -4.326 1.00 0.00 C ATOM 6 SG CYS A 1 3.738 1.044 -2.843 1.00 0.00 S ATOM 0 H1 CYS A 1 4.320 2.591 -4.963 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.163 2.365 -6.639 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.843 2.063 -5.614 1.00 0.00 H new ATOM 0 HA CYS A 1 5.390 0.609 -5.428 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.601 -0.216 -4.551 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.126 -0.962 -4.116 1.00 0.00 H new ATOM 11 N GLY A 2 2.927 0.329 -7.517 1.00 0.00 N ATOM 12 CA GLY A 2 2.455 -0.365 -8.699 1.00 0.00 C ATOM 13 C GLY A 2 1.837 -1.680 -8.294 1.00 0.00 C ATOM 14 O GLY A 2 1.882 -2.668 -9.022 1.00 0.00 O ATOM 0 H GLY A 2 2.430 1.192 -7.299 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.723 0.247 -9.225 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.282 -0.536 -9.388 1.00 0.00 H new ATOM 18 N GLU A 3 1.283 -1.670 -7.092 1.00 0.00 N ATOM 19 CA GLU A 3 0.672 -2.840 -6.505 1.00 0.00 C ATOM 20 C GLU A 3 -0.714 -2.510 -5.978 1.00 0.00 C ATOM 21 O GLU A 3 -0.988 -1.369 -5.590 1.00 0.00 O ATOM 22 CB GLU A 3 1.548 -3.341 -5.357 1.00 0.00 C ATOM 23 CG GLU A 3 1.076 -4.651 -4.768 1.00 0.00 C ATOM 24 CD GLU A 3 1.859 -5.081 -3.549 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.721 -4.310 -3.069 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.606 -6.192 -3.056 1.00 0.00 O ATOM 0 H GLU A 3 1.247 -0.842 -6.497 1.00 0.00 H new ATOM 0 HA GLU A 3 0.580 -3.612 -7.269 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.570 -3.460 -5.715 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.571 -2.586 -4.572 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.023 -4.562 -4.501 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.147 -5.429 -5.528 1.00 0.00 H new ATOM 33 N THR A 4 -1.573 -3.510 -5.939 1.00 0.00 N ATOM 34 CA THR A 4 -2.916 -3.340 -5.428 1.00 0.00 C ATOM 35 C THR A 4 -3.109 -4.170 -4.173 1.00 0.00 C ATOM 36 O THR A 4 -2.608 -5.287 -4.078 1.00 0.00 O ATOM 37 CB THR A 4 -3.993 -3.741 -6.451 1.00 0.00 C ATOM 38 OG1 THR A 4 -3.682 -5.019 -7.024 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.127 -2.701 -7.554 1.00 0.00 C ATOM 0 H THR A 4 -1.361 -4.455 -6.258 1.00 0.00 H new ATOM 0 HA THR A 4 -3.032 -2.278 -5.209 1.00 0.00 H new ATOM 0 HB THR A 4 -4.945 -3.802 -5.923 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.375 -5.264 -7.672 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.896 -3.016 -8.259 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.405 -1.742 -7.118 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.176 -2.600 -8.076 1.00 0.00 H new ATOM 47 N CYS A 5 -3.857 -3.642 -3.225 1.00 0.00 N ATOM 48 CA CYS A 5 -4.120 -4.377 -2.001 1.00 0.00 C ATOM 49 C CYS A 5 -5.595 -4.677 -1.905 1.00 0.00 C ATOM 50 O CYS A 5 -6.232 -4.479 -0.874 1.00 0.00 O ATOM 51 CB CYS A 5 -3.622 -3.644 -0.751 1.00 0.00 C ATOM 52 SG CYS A 5 -4.485 -2.093 -0.343 1.00 0.00 S ATOM 0 H CYS A 5 -4.289 -2.719 -3.275 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.559 -5.311 -2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.706 -4.319 0.101 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.562 -3.425 -0.880 1.00 0.00 H new ATOM 57 N VAL A 6 -6.128 -5.170 -3.009 1.00 0.00 N ATOM 58 CA VAL A 6 -7.532 -5.530 -3.096 1.00 0.00 C ATOM 59 C VAL A 6 -7.861 -6.560 -2.019 1.00 0.00 C ATOM 60 O VAL A 6 -8.960 -6.577 -1.469 1.00 0.00 O ATOM 61 CB VAL A 6 -7.889 -6.094 -4.487 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.396 -6.194 -4.655 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.285 -5.232 -5.586 1.00 0.00 C ATOM 0 H VAL A 6 -5.602 -5.332 -3.868 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.124 -4.628 -2.941 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.468 -7.096 -4.567 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.626 -6.594 -5.643 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.804 -6.856 -3.891 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.840 -5.204 -4.552 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.548 -5.646 -6.559 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.673 -4.217 -5.507 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.200 -5.215 -5.480 1.00 0.00 H new ATOM 73 N GLY A 7 -6.874 -7.395 -1.703 1.00 0.00 N ATOM 74 CA GLY A 7 -7.044 -8.395 -0.671 1.00 0.00 C ATOM 75 C GLY A 7 -6.497 -7.925 0.667 1.00 0.00 C ATOM 76 O GLY A 7 -6.214 -8.737 1.546 1.00 0.00 O ATOM 0 H GLY A 7 -5.956 -7.394 -2.148 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.102 -8.634 -0.567 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.538 -9.313 -0.968 1.00 0.00 H new ATOM 80 N GLY A 8 -6.344 -6.607 0.811 1.00 0.00 N ATOM 81 CA GLY A 8 -5.834 -6.032 2.043 1.00 0.00 C ATOM 82 C GLY A 8 -4.427 -6.488 2.363 1.00 0.00 C ATOM 83 O GLY A 8 -4.102 -6.758 3.517 1.00 0.00 O ATOM 0 H GLY A 8 -6.568 -5.924 0.087 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.850 -4.945 1.965 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.495 -6.303 2.866 1.00 0.00 H new ATOM 87 N THR A 9 -3.590 -6.586 1.342 1.00 0.00 N ATOM 88 CA THR A 9 -2.219 -7.029 1.529 1.00 0.00 C ATOM 89 C THR A 9 -1.285 -6.406 0.496 1.00 0.00 C ATOM 90 O THR A 9 -1.674 -6.197 -0.650 1.00 0.00 O ATOM 91 CB THR A 9 -2.127 -8.565 1.441 1.00 0.00 C ATOM 92 OG1 THR A 9 -3.298 -9.088 0.794 1.00 0.00 O ATOM 93 CG2 THR A 9 -1.983 -9.185 2.823 1.00 0.00 C ATOM 0 H THR A 9 -3.836 -6.365 0.377 1.00 0.00 H new ATOM 0 HA THR A 9 -1.907 -6.703 2.521 1.00 0.00 H new ATOM 0 HB THR A 9 -1.243 -8.820 0.857 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.233 -10.064 0.740 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.920 -10.269 2.731 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.077 -8.808 3.298 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.848 -8.922 3.432 1.00 0.00 H new ATOM 101 N CYS A 10 -0.058 -6.116 0.917 1.00 0.00 N ATOM 102 CA CYS A 10 0.943 -5.527 0.038 1.00 0.00 C ATOM 103 C CYS A 10 2.273 -6.247 0.215 1.00 0.00 C ATOM 104 O CYS A 10 2.707 -6.500 1.340 1.00 0.00 O ATOM 105 CB CYS A 10 1.130 -4.034 0.327 1.00 0.00 C ATOM 106 SG CYS A 10 -0.376 -3.025 0.123 1.00 0.00 S ATOM 0 H CYS A 10 0.268 -6.281 1.869 1.00 0.00 H new ATOM 0 HA CYS A 10 0.594 -5.637 -0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.493 -3.918 1.348 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.905 -3.644 -0.333 1.00 0.00 H new ATOM 111 N ASN A 11 2.898 -6.583 -0.895 1.00 0.00 N ATOM 112 CA ASN A 11 4.173 -7.281 -0.891 1.00 0.00 C ATOM 113 C ASN A 11 5.327 -6.291 -0.886 1.00 0.00 C ATOM 114 O ASN A 11 6.374 -6.556 -0.294 1.00 0.00 O ATOM 115 CB ASN A 11 4.298 -8.214 -2.104 1.00 0.00 C ATOM 116 CG ASN A 11 3.385 -9.430 -2.029 1.00 0.00 C ATOM 117 OD1 ASN A 11 2.502 -9.464 -1.041 1.00 0.00 O flip ATOM 118 ND2 ASN A 11 3.472 -10.334 -2.859 1.00 0.00 N flip ATOM 0 H ASN A 11 2.538 -6.381 -1.828 1.00 0.00 H new ATOM 0 HA ASN A 11 4.215 -7.883 0.017 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.069 -7.653 -3.010 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.331 -8.550 -2.190 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.163 -10.275 -3.607 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.853 -11.142 -2.800 1.00 0.00 H new ATOM 125 N THR A 12 5.137 -5.154 -1.553 1.00 0.00 N ATOM 126 CA THR A 12 6.176 -4.136 -1.622 1.00 0.00 C ATOM 127 C THR A 12 6.506 -3.608 -0.228 1.00 0.00 C ATOM 128 O THR A 12 5.633 -3.094 0.480 1.00 0.00 O ATOM 129 CB THR A 12 5.757 -2.951 -2.503 1.00 0.00 C ATOM 130 OG1 THR A 12 5.060 -3.417 -3.666 1.00 0.00 O ATOM 131 CG2 THR A 12 6.979 -2.154 -2.942 1.00 0.00 C ATOM 0 H THR A 12 4.278 -4.918 -2.050 1.00 0.00 H new ATOM 0 HA THR A 12 7.052 -4.612 -2.062 1.00 0.00 H new ATOM 0 HB THR A 12 5.099 -2.310 -1.916 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.094 -3.373 -3.508 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.663 -1.318 -3.566 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.501 -1.775 -2.063 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.649 -2.799 -3.511 1.00 0.00 H new ATOM 139 N PRO A 13 7.770 -3.735 0.194 1.00 0.00 N ATOM 140 CA PRO A 13 8.205 -3.279 1.508 1.00 0.00 C ATOM 141 C PRO A 13 8.097 -1.771 1.671 1.00 0.00 C ATOM 142 O PRO A 13 8.788 -1.005 0.997 1.00 0.00 O ATOM 143 CB PRO A 13 9.668 -3.711 1.589 1.00 0.00 C ATOM 144 CG PRO A 13 9.845 -4.721 0.506 1.00 0.00 C ATOM 145 CD PRO A 13 8.869 -4.343 -0.569 1.00 0.00 C ATOM 0 HA PRO A 13 7.580 -3.700 2.296 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.336 -2.862 1.447 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.898 -4.138 2.565 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.867 -4.713 0.127 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.650 -5.728 0.875 1.00 0.00 H new ATOM 0 HD2 PRO A 13 9.303 -3.642 -1.282 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.536 -5.211 -1.137 1.00 0.00 H new ATOM 153 N GLY A 14 7.225 -1.359 2.570 1.00 0.00 N ATOM 154 CA GLY A 14 7.029 0.050 2.826 1.00 0.00 C ATOM 155 C GLY A 14 5.731 0.545 2.247 1.00 0.00 C ATOM 156 O GLY A 14 5.405 1.729 2.345 1.00 0.00 O ATOM 0 H GLY A 14 6.643 -1.980 3.133 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.040 0.230 3.901 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.857 0.616 2.400 1.00 0.00 H new ATOM 160 N CYS A 15 4.989 -0.360 1.633 1.00 0.00 N ATOM 161 CA CYS A 15 3.718 0.003 1.032 1.00 0.00 C ATOM 162 C CYS A 15 2.546 -0.348 1.940 1.00 0.00 C ATOM 163 O CYS A 15 2.323 -1.511 2.282 1.00 0.00 O ATOM 164 CB CYS A 15 3.572 -0.658 -0.336 1.00 0.00 C ATOM 165 SG CYS A 15 4.810 -0.067 -1.533 1.00 0.00 S ATOM 0 H CYS A 15 5.242 -1.344 1.538 1.00 0.00 H new ATOM 0 HA CYS A 15 3.706 1.085 0.897 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.665 -1.738 -0.225 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.573 -0.463 -0.725 1.00 0.00 H new ATOM 170 N THR A 16 1.799 0.677 2.308 1.00 0.00 N ATOM 171 CA THR A 16 0.633 0.538 3.152 1.00 0.00 C ATOM 172 C THR A 16 -0.606 0.323 2.297 1.00 0.00 C ATOM 173 O THR A 16 -0.715 0.879 1.204 1.00 0.00 O ATOM 174 CB THR A 16 0.443 1.789 4.028 1.00 0.00 C ATOM 175 OG1 THR A 16 0.791 2.966 3.283 1.00 0.00 O ATOM 176 CG2 THR A 16 1.296 1.705 5.284 1.00 0.00 C ATOM 0 H THR A 16 1.989 1.638 2.025 1.00 0.00 H new ATOM 0 HA THR A 16 0.781 -0.325 3.801 1.00 0.00 H new ATOM 0 HB THR A 16 -0.605 1.844 4.324 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.171 3.072 2.531 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.145 2.600 5.887 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.009 0.826 5.861 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.347 1.628 5.006 1.00 0.00 H new ATOM 184 N CYS A 17 -1.537 -0.481 2.779 1.00 0.00 N ATOM 185 CA CYS A 17 -2.745 -0.737 2.023 1.00 0.00 C ATOM 186 C CYS A 17 -3.665 0.474 2.034 1.00 0.00 C ATOM 187 O CYS A 17 -3.914 1.088 3.072 1.00 0.00 O ATOM 188 CB CYS A 17 -3.491 -1.963 2.548 1.00 0.00 C ATOM 189 SG CYS A 17 -5.008 -2.359 1.608 1.00 0.00 S ATOM 0 H CYS A 17 -1.480 -0.961 3.677 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.441 -0.938 0.996 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.822 -2.823 2.521 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.754 -1.797 3.593 1.00 0.00 H new ATOM 194 N SER A 18 -4.167 0.787 0.865 1.00 0.00 N ATOM 195 CA SER A 18 -5.081 1.888 0.653 1.00 0.00 C ATOM 196 C SER A 18 -6.008 1.459 -0.467 1.00 0.00 C ATOM 197 O SER A 18 -5.928 1.966 -1.587 1.00 0.00 O ATOM 198 CB SER A 18 -4.315 3.162 0.291 1.00 0.00 C ATOM 199 OG SER A 18 -3.327 3.448 1.271 1.00 0.00 O ATOM 0 H SER A 18 -3.948 0.272 0.012 1.00 0.00 H new ATOM 0 HA SER A 18 -5.648 2.118 1.555 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.844 3.044 -0.685 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.008 3.999 0.211 1.00 0.00 H new ATOM 0 HG SER A 18 -3.300 4.414 1.436 1.00 0.00 H new ATOM 205 N TRP A 19 -6.817 0.445 -0.142 1.00 0.00 N ATOM 206 CA TRP A 19 -7.742 -0.200 -1.072 1.00 0.00 C ATOM 207 C TRP A 19 -8.228 0.726 -2.186 1.00 0.00 C ATOM 208 O TRP A 19 -8.682 1.844 -1.934 1.00 0.00 O ATOM 209 CB TRP A 19 -8.948 -0.783 -0.327 1.00 0.00 C ATOM 210 CG TRP A 19 -9.594 -1.890 -1.098 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.368 -3.227 -0.959 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.523 -1.750 -2.177 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.103 -3.928 -1.882 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.821 -3.043 -2.642 1.00 0.00 C ATOM 215 CE3 TRP A 19 -11.133 -0.653 -2.793 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.699 -3.266 -3.700 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.997 -0.877 -3.841 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.273 -2.171 -4.286 1.00 0.00 C ATOM 0 H TRP A 19 -6.845 0.043 0.795 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.175 -1.002 -1.545 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.629 -1.156 0.646 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.677 0.006 -0.143 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.707 -3.670 -0.229 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.113 -4.943 -1.985 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.930 0.352 -2.453 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.918 -4.266 -4.045 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.470 -0.037 -4.328 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.955 -2.311 -5.112 1.00 0.00 H new ATOM 229 N PRO A 20 -8.127 0.260 -3.443 1.00 0.00 N ATOM 230 CA PRO A 20 -7.596 -1.060 -3.777 1.00 0.00 C ATOM 231 C PRO A 20 -6.135 -1.030 -4.208 1.00 0.00 C ATOM 232 O PRO A 20 -5.689 -1.902 -4.944 1.00 0.00 O ATOM 233 CB PRO A 20 -8.469 -1.432 -4.972 1.00 0.00 C ATOM 234 CG PRO A 20 -8.727 -0.131 -5.675 1.00 0.00 C ATOM 235 CD PRO A 20 -8.537 0.977 -4.657 1.00 0.00 C ATOM 0 HA PRO A 20 -7.620 -1.746 -2.931 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.963 -2.142 -5.626 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.400 -1.901 -4.652 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.042 -0.005 -6.513 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.737 -0.109 -6.083 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.778 1.691 -4.977 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.457 1.540 -4.500 1.00 0.00 H new ATOM 243 N VAL A 21 -5.402 -0.018 -3.786 1.00 0.00 N ATOM 244 CA VAL A 21 -4.008 0.121 -4.196 1.00 0.00 C ATOM 245 C VAL A 21 -3.047 0.335 -3.029 1.00 0.00 C ATOM 246 O VAL A 21 -3.393 0.938 -2.020 1.00 0.00 O ATOM 247 CB VAL A 21 -3.870 1.283 -5.198 1.00 0.00 C ATOM 248 CG1 VAL A 21 -4.220 0.817 -6.603 1.00 0.00 C ATOM 249 CG2 VAL A 21 -4.777 2.431 -4.788 1.00 0.00 C ATOM 0 H VAL A 21 -5.740 0.717 -3.165 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.729 -0.824 -4.663 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.836 1.627 -5.194 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.117 1.650 -7.299 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.546 0.013 -6.898 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.248 0.454 -6.621 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.674 3.249 -5.501 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.812 2.090 -4.774 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.497 2.779 -3.794 1.00 0.00 H new ATOM 259 N CYS A 22 -1.831 -0.172 -3.185 1.00 0.00 N ATOM 260 CA CYS A 22 -0.806 -0.039 -2.158 1.00 0.00 C ATOM 261 C CYS A 22 -0.082 1.302 -2.286 1.00 0.00 C ATOM 262 O CYS A 22 0.476 1.624 -3.341 1.00 0.00 O ATOM 263 CB CYS A 22 0.191 -1.201 -2.253 1.00 0.00 C ATOM 264 SG CYS A 22 -0.550 -2.826 -1.891 1.00 0.00 S ATOM 0 H CYS A 22 -1.530 -0.681 -4.016 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.288 -0.071 -1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.619 -1.221 -3.255 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.012 -1.022 -1.559 1.00 0.00 H new ATOM 269 N THR A 23 -0.089 2.074 -1.208 1.00 0.00 N ATOM 270 CA THR A 23 0.569 3.370 -1.186 1.00 0.00 C ATOM 271 C THR A 23 1.918 3.265 -0.499 1.00 0.00 C ATOM 272 O THR A 23 2.085 2.497 0.438 1.00 0.00 O ATOM 273 CB THR A 23 -0.274 4.432 -0.453 1.00 0.00 C ATOM 274 OG1 THR A 23 -0.653 3.950 0.844 1.00 0.00 O ATOM 275 CG2 THR A 23 -1.519 4.786 -1.250 1.00 0.00 C ATOM 0 H THR A 23 -0.547 1.821 -0.332 1.00 0.00 H new ATOM 0 HA THR A 23 0.695 3.679 -2.224 1.00 0.00 H new ATOM 0 HB THR A 23 0.334 5.330 -0.344 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.609 3.736 0.847 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.095 5.537 -0.710 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.228 5.182 -2.223 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.128 3.893 -1.390 1.00 0.00 H new ATOM 283 N ARG A 24 2.874 4.045 -0.947 1.00 0.00 N ATOM 284 CA ARG A 24 4.186 4.033 -0.340 1.00 0.00 C ATOM 285 C ARG A 24 4.473 5.401 0.249 1.00 0.00 C ATOM 286 O ARG A 24 4.424 6.406 -0.455 1.00 0.00 O ATOM 287 CB ARG A 24 5.249 3.632 -1.363 1.00 0.00 C ATOM 288 CG ARG A 24 6.628 3.403 -0.764 1.00 0.00 C ATOM 289 CD ARG A 24 7.376 2.298 -1.501 1.00 0.00 C ATOM 290 NE ARG A 24 7.456 2.536 -2.946 1.00 0.00 N ATOM 291 CZ ARG A 24 8.271 3.423 -3.521 1.00 0.00 C ATOM 292 NH1 ARG A 24 9.136 4.115 -2.786 1.00 0.00 N ATOM 293 NH2 ARG A 24 8.227 3.608 -4.837 1.00 0.00 N ATOM 0 H ARG A 24 2.769 4.694 -1.727 1.00 0.00 H new ATOM 0 HA ARG A 24 4.212 3.293 0.460 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.927 2.721 -1.868 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.319 4.410 -2.123 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.204 4.327 -0.809 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.530 3.139 0.289 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.384 2.213 -1.094 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.878 1.345 -1.321 1.00 0.00 H new ATOM 0 HE ARG A 24 6.848 1.986 -3.553 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.179 3.969 -1.777 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.756 4.792 -3.231 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.571 3.072 -5.406 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.849 4.285 -5.278 1.00 0.00 H new ATOM 307 N ASN A 25 4.739 5.409 1.552 1.00 0.00 N ATOM 308 CA ASN A 25 5.025 6.622 2.333 1.00 0.00 C ATOM 309 C ASN A 25 4.040 7.768 2.070 1.00 0.00 C ATOM 310 O ASN A 25 4.395 8.939 2.192 1.00 0.00 O ATOM 311 CB ASN A 25 6.490 7.090 2.160 1.00 0.00 C ATOM 312 CG ASN A 25 6.873 7.498 0.744 1.00 0.00 C ATOM 313 OD1 ASN A 25 6.363 8.468 0.195 1.00 0.00 O ATOM 314 ND2 ASN A 25 7.796 6.759 0.147 1.00 0.00 N ATOM 0 H ASN A 25 4.764 4.557 2.112 1.00 0.00 H new ATOM 0 HA ASN A 25 4.884 6.334 3.375 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.666 7.935 2.826 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.153 6.287 2.482 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.102 6.991 -0.798 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.200 5.958 0.632 1.00 0.00 H new ATOM 321 N GLY A 26 2.785 7.433 1.777 1.00 0.00 N ATOM 322 CA GLY A 26 1.786 8.469 1.578 1.00 0.00 C ATOM 323 C GLY A 26 1.186 8.535 0.181 1.00 0.00 C ATOM 324 O GLY A 26 0.138 9.152 -0.004 1.00 0.00 O ATOM 0 H GLY A 26 2.446 6.476 1.675 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.979 8.315 2.295 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.237 9.434 1.808 1.00 0.00 H new