USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 16 THR OG1 : rot 67:sc= 0.835 USER MOD Set 1.2: A 18 SER OG : rot -142:sc= 0.99 USER MOD Set 1.3: A 23 THR OG1 : rot -112:sc= 1.88 USER MOD Single : A 1 CYS N :NH3+ 153:sc= 0.374 (180deg=0.217) 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= -1.74! K(o=-1.7!,f=-0.002) USER MOD Single : A 12 THR OG1 : rot 89:sc= 1.19 USER MOD Single : A 25 ASN : amide:sc= -1.26 K(o=-1.3,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.051 2.077 -5.556 1.00 0.00 N ATOM 2 CA CYS A 1 4.365 0.657 -5.532 1.00 0.00 C ATOM 3 C CYS A 1 3.851 -0.024 -6.790 1.00 0.00 C ATOM 4 O CYS A 1 4.385 -1.044 -7.216 1.00 0.00 O ATOM 5 CB CYS A 1 3.739 0.015 -4.286 1.00 0.00 C ATOM 6 SG CYS A 1 3.887 1.062 -2.801 1.00 0.00 S ATOM 0 H3 CYS A 1 3.975 2.432 -4.582 1.00 0.00 H new ATOM 0 HA CYS A 1 5.447 0.533 -5.495 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.685 -0.188 -4.478 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.219 -0.945 -4.097 1.00 0.00 H new ATOM 11 N GLY A 2 2.791 0.541 -7.368 1.00 0.00 N ATOM 12 CA GLY A 2 2.197 -0.041 -8.556 1.00 0.00 C ATOM 13 C GLY A 2 1.601 -1.390 -8.230 1.00 0.00 C ATOM 14 O GLY A 2 1.449 -2.257 -9.087 1.00 0.00 O ATOM 0 H GLY A 2 2.336 1.390 -7.033 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.425 0.621 -8.948 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.952 -0.147 -9.335 1.00 0.00 H new ATOM 18 N GLU A 3 1.284 -1.544 -6.958 1.00 0.00 N ATOM 19 CA GLU A 3 0.724 -2.761 -6.421 1.00 0.00 C ATOM 20 C GLU A 3 -0.664 -2.486 -5.869 1.00 0.00 C ATOM 21 O GLU A 3 -0.959 -1.366 -5.444 1.00 0.00 O ATOM 22 CB GLU A 3 1.652 -3.279 -5.321 1.00 0.00 C ATOM 23 CG GLU A 3 1.148 -4.505 -4.592 1.00 0.00 C ATOM 24 CD GLU A 3 2.121 -4.987 -3.538 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.564 -4.167 -2.702 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.438 -6.186 -3.530 1.00 0.00 O ATOM 0 H GLU A 3 1.412 -0.811 -6.260 1.00 0.00 H new ATOM 0 HA GLU A 3 0.635 -3.515 -7.203 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.622 -3.509 -5.762 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.812 -2.482 -4.595 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.191 -4.278 -4.123 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.969 -5.305 -5.311 1.00 0.00 H new ATOM 33 N THR A 4 -1.508 -3.497 -5.871 1.00 0.00 N ATOM 34 CA THR A 4 -2.855 -3.353 -5.358 1.00 0.00 C ATOM 35 C THR A 4 -3.045 -4.177 -4.099 1.00 0.00 C ATOM 36 O THR A 4 -2.532 -5.288 -3.991 1.00 0.00 O ATOM 37 CB THR A 4 -3.922 -3.776 -6.382 1.00 0.00 C ATOM 38 OG1 THR A 4 -3.583 -5.044 -6.958 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.079 -2.736 -7.482 1.00 0.00 C ATOM 0 H THR A 4 -1.285 -4.428 -6.222 1.00 0.00 H new ATOM 0 HA THR A 4 -2.983 -2.293 -5.139 1.00 0.00 H new ATOM 0 HB THR A 4 -4.872 -3.861 -5.855 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.270 -5.303 -7.607 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.840 -3.066 -8.189 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.379 -1.785 -7.043 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.130 -2.612 -8.003 1.00 0.00 H new ATOM 47 N CYS A 5 -3.810 -3.650 -3.164 1.00 0.00 N ATOM 48 CA CYS A 5 -4.083 -4.375 -1.937 1.00 0.00 C ATOM 49 C CYS A 5 -5.564 -4.658 -1.844 1.00 0.00 C ATOM 50 O CYS A 5 -6.197 -4.455 -0.812 1.00 0.00 O ATOM 51 CB CYS A 5 -3.579 -3.641 -0.690 1.00 0.00 C ATOM 52 SG CYS A 5 -4.398 -2.059 -0.311 1.00 0.00 S ATOM 0 H CYS A 5 -4.250 -2.732 -3.227 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.533 -5.315 -1.972 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.695 -4.302 0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.511 -3.456 -0.808 1.00 0.00 H new ATOM 57 N VAL A 6 -6.102 -5.141 -2.952 1.00 0.00 N ATOM 58 CA VAL A 6 -7.511 -5.485 -3.040 1.00 0.00 C ATOM 59 C VAL A 6 -7.859 -6.503 -1.957 1.00 0.00 C ATOM 60 O VAL A 6 -8.959 -6.497 -1.407 1.00 0.00 O ATOM 61 CB VAL A 6 -7.873 -6.055 -4.429 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.380 -6.134 -4.601 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.251 -5.214 -5.534 1.00 0.00 C ATOM 0 H VAL A 6 -5.577 -5.305 -3.811 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.090 -4.573 -2.892 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.468 -7.065 -4.499 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.613 -6.538 -5.586 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.800 -6.784 -3.833 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.810 -5.137 -4.507 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.518 -5.633 -6.504 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.622 -4.191 -5.465 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.166 -5.215 -5.425 1.00 0.00 H new ATOM 73 N GLY A 7 -6.889 -7.355 -1.637 1.00 0.00 N ATOM 74 CA GLY A 7 -7.078 -8.346 -0.600 1.00 0.00 C ATOM 75 C GLY A 7 -6.497 -7.892 0.728 1.00 0.00 C ATOM 76 O GLY A 7 -6.202 -8.714 1.596 1.00 0.00 O ATOM 0 H GLY A 7 -5.971 -7.374 -2.082 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.142 -8.549 -0.481 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.607 -9.282 -0.902 1.00 0.00 H new ATOM 80 N GLY A 8 -6.328 -6.576 0.880 1.00 0.00 N ATOM 81 CA GLY A 8 -5.784 -6.017 2.107 1.00 0.00 C ATOM 82 C GLY A 8 -4.377 -6.493 2.395 1.00 0.00 C ATOM 83 O GLY A 8 -4.032 -6.767 3.542 1.00 0.00 O ATOM 0 H GLY A 8 -6.561 -5.884 0.167 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.788 -4.929 2.038 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.432 -6.286 2.942 1.00 0.00 H new ATOM 87 N THR A 9 -3.566 -6.601 1.354 1.00 0.00 N ATOM 88 CA THR A 9 -2.198 -7.063 1.507 1.00 0.00 C ATOM 89 C THR A 9 -1.279 -6.455 0.452 1.00 0.00 C ATOM 90 O THR A 9 -1.683 -6.257 -0.692 1.00 0.00 O ATOM 91 CB THR A 9 -2.130 -8.601 1.418 1.00 0.00 C ATOM 92 OG1 THR A 9 -3.308 -9.103 0.766 1.00 0.00 O ATOM 93 CG2 THR A 9 -2.002 -9.224 2.800 1.00 0.00 C ATOM 0 H THR A 9 -3.832 -6.375 0.396 1.00 0.00 H new ATOM 0 HA THR A 9 -1.858 -6.740 2.491 1.00 0.00 H new ATOM 0 HB THR A 9 -1.247 -8.871 0.838 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.260 -10.080 0.710 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.956 -10.309 2.707 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.092 -8.862 3.279 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.866 -8.948 3.405 1.00 0.00 H new ATOM 101 N CYS A 10 -0.046 -6.168 0.851 1.00 0.00 N ATOM 102 CA CYS A 10 0.950 -5.593 -0.045 1.00 0.00 C ATOM 103 C CYS A 10 2.269 -6.333 0.128 1.00 0.00 C ATOM 104 O CYS A 10 2.683 -6.614 1.254 1.00 0.00 O ATOM 105 CB CYS A 10 1.163 -4.102 0.246 1.00 0.00 C ATOM 106 SG CYS A 10 -0.335 -3.072 0.093 1.00 0.00 S ATOM 0 H CYS A 10 0.291 -6.326 1.801 1.00 0.00 H new ATOM 0 HA CYS A 10 0.591 -5.695 -1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.558 -3.996 1.256 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.922 -3.718 -0.435 1.00 0.00 H new ATOM 111 N ASN A 11 2.918 -6.654 -0.977 1.00 0.00 N ATOM 112 CA ASN A 11 4.190 -7.359 -0.943 1.00 0.00 C ATOM 113 C ASN A 11 5.341 -6.368 -0.913 1.00 0.00 C ATOM 114 O ASN A 11 6.393 -6.646 -0.335 1.00 0.00 O ATOM 115 CB ASN A 11 4.341 -8.301 -2.146 1.00 0.00 C ATOM 116 CG ASN A 11 3.446 -9.529 -2.065 1.00 0.00 C ATOM 117 OD1 ASN A 11 3.521 -10.420 -2.910 1.00 0.00 O ATOM 118 ND2 ASN A 11 2.593 -9.590 -1.052 1.00 0.00 N ATOM 0 H ASN A 11 2.583 -6.437 -1.916 1.00 0.00 H new ATOM 0 HA ASN A 11 4.211 -7.962 -0.036 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.111 -7.752 -3.059 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.380 -8.622 -2.219 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.972 -10.394 -0.955 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.557 -8.833 -0.369 1.00 0.00 H new ATOM 125 N THR A 12 5.141 -5.213 -1.542 1.00 0.00 N ATOM 126 CA THR A 12 6.170 -4.183 -1.589 1.00 0.00 C ATOM 127 C THR A 12 6.485 -3.671 -0.186 1.00 0.00 C ATOM 128 O THR A 12 5.619 -3.111 0.497 1.00 0.00 O ATOM 129 CB THR A 12 5.741 -2.990 -2.451 1.00 0.00 C ATOM 130 OG1 THR A 12 4.932 -3.434 -3.548 1.00 0.00 O ATOM 131 CG2 THR A 12 6.960 -2.257 -2.993 1.00 0.00 C ATOM 0 H THR A 12 4.276 -4.969 -2.025 1.00 0.00 H new ATOM 0 HA THR A 12 7.054 -4.644 -2.030 1.00 0.00 H new ATOM 0 HB THR A 12 5.163 -2.311 -1.825 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.991 -3.447 -3.276 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.636 -1.413 -3.602 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.565 -1.894 -2.162 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.553 -2.939 -3.603 1.00 0.00 H new ATOM 139 N PRO A 13 7.729 -3.855 0.270 1.00 0.00 N ATOM 140 CA PRO A 13 8.145 -3.417 1.597 1.00 0.00 C ATOM 141 C PRO A 13 8.082 -1.906 1.759 1.00 0.00 C ATOM 142 O PRO A 13 8.779 -1.157 1.067 1.00 0.00 O ATOM 143 CB PRO A 13 9.592 -3.896 1.710 1.00 0.00 C ATOM 144 CG PRO A 13 9.756 -4.921 0.640 1.00 0.00 C ATOM 145 CD PRO A 13 8.820 -4.514 -0.460 1.00 0.00 C ATOM 0 HA PRO A 13 7.489 -3.819 2.369 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.291 -3.071 1.573 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.789 -4.321 2.694 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.786 -4.955 0.285 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.514 -5.917 1.011 1.00 0.00 H new ATOM 0 HD2 PRO A 13 9.298 -3.838 -1.169 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.465 -5.374 -1.028 1.00 0.00 H new ATOM 153 N GLY A 14 7.241 -1.469 2.678 1.00 0.00 N ATOM 154 CA GLY A 14 7.085 -0.055 2.942 1.00 0.00 C ATOM 155 C GLY A 14 5.819 0.498 2.336 1.00 0.00 C ATOM 156 O GLY A 14 5.540 1.692 2.440 1.00 0.00 O ATOM 0 H GLY A 14 6.656 -2.075 3.253 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.075 0.114 4.019 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.944 0.485 2.543 1.00 0.00 H new ATOM 160 N CYS A 15 5.055 -0.365 1.692 1.00 0.00 N ATOM 161 CA CYS A 15 3.815 0.058 1.068 1.00 0.00 C ATOM 162 C CYS A 15 2.620 -0.220 1.970 1.00 0.00 C ATOM 163 O CYS A 15 2.371 -1.358 2.369 1.00 0.00 O ATOM 164 CB CYS A 15 3.649 -0.613 -0.290 1.00 0.00 C ATOM 165 SG CYS A 15 4.915 -0.083 -1.487 1.00 0.00 S ATOM 0 H CYS A 15 5.269 -1.357 1.588 1.00 0.00 H new ATOM 0 HA CYS A 15 3.861 1.136 0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.700 -1.695 -0.166 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.660 -0.384 -0.687 1.00 0.00 H new ATOM 170 N THR A 16 1.891 0.838 2.279 1.00 0.00 N ATOM 171 CA THR A 16 0.715 0.757 3.119 1.00 0.00 C ATOM 172 C THR A 16 -0.523 0.503 2.273 1.00 0.00 C ATOM 173 O THR A 16 -0.651 1.048 1.178 1.00 0.00 O ATOM 174 CB THR A 16 0.536 2.059 3.918 1.00 0.00 C ATOM 175 OG1 THR A 16 0.921 3.182 3.110 1.00 0.00 O ATOM 176 CG2 THR A 16 1.369 2.034 5.190 1.00 0.00 C ATOM 0 H THR A 16 2.101 1.781 1.951 1.00 0.00 H new ATOM 0 HA THR A 16 0.848 -0.072 3.814 1.00 0.00 H new ATOM 0 HB THR A 16 -0.514 2.150 4.195 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.291 3.280 2.365 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.225 2.966 5.737 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.057 1.195 5.813 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.422 1.923 4.933 1.00 0.00 H new ATOM 184 N CYS A 17 -1.431 -0.321 2.766 1.00 0.00 N ATOM 185 CA CYS A 17 -2.638 -0.611 2.017 1.00 0.00 C ATOM 186 C CYS A 17 -3.576 0.586 2.022 1.00 0.00 C ATOM 187 O CYS A 17 -3.827 1.207 3.056 1.00 0.00 O ATOM 188 CB CYS A 17 -3.361 -1.842 2.562 1.00 0.00 C ATOM 189 SG CYS A 17 -4.894 -2.259 1.655 1.00 0.00 S ATOM 0 H CYS A 17 -1.357 -0.794 3.667 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.337 -0.823 0.991 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.684 -2.696 2.525 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.605 -1.674 3.611 1.00 0.00 H new ATOM 194 N SER A 18 -4.087 0.887 0.853 1.00 0.00 N ATOM 195 CA SER A 18 -5.014 1.976 0.641 1.00 0.00 C ATOM 196 C SER A 18 -5.947 1.538 -0.469 1.00 0.00 C ATOM 197 O SER A 18 -5.875 2.034 -1.593 1.00 0.00 O ATOM 198 CB SER A 18 -4.260 3.255 0.269 1.00 0.00 C ATOM 199 OG SER A 18 -3.258 3.546 1.234 1.00 0.00 O ATOM 0 H SER A 18 -3.866 0.371 0.002 1.00 0.00 H new ATOM 0 HA SER A 18 -5.579 2.202 1.546 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.803 3.141 -0.714 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.959 4.088 0.201 1.00 0.00 H new ATOM 0 HG SER A 18 -3.212 4.515 1.376 1.00 0.00 H new ATOM 205 N TRP A 19 -6.755 0.524 -0.131 1.00 0.00 N ATOM 206 CA TRP A 19 -7.684 -0.128 -1.052 1.00 0.00 C ATOM 207 C TRP A 19 -8.171 0.785 -2.174 1.00 0.00 C ATOM 208 O TRP A 19 -8.623 1.906 -1.937 1.00 0.00 O ATOM 209 CB TRP A 19 -8.892 -0.700 -0.297 1.00 0.00 C ATOM 210 CG TRP A 19 -9.541 -1.814 -1.056 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.316 -3.148 -0.901 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.473 -1.684 -2.134 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.053 -3.859 -1.816 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.773 -2.982 -2.584 1.00 0.00 C ATOM 215 CE3 TRP A 19 -11.083 -0.595 -2.760 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.653 -3.216 -3.636 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.950 -0.828 -3.804 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.228 -2.127 -4.233 1.00 0.00 C ATOM 0 H TRP A 19 -6.778 0.129 0.809 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.118 -0.935 -1.517 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.572 -1.063 0.680 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.619 0.092 -0.120 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.655 -3.583 -0.166 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.063 -4.875 -1.909 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.878 0.413 -2.431 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.874 -4.219 -3.969 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.423 0.008 -4.299 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.913 -2.276 -5.055 1.00 0.00 H new ATOM 229 N PRO A 20 -8.076 0.302 -3.426 1.00 0.00 N ATOM 230 CA PRO A 20 -7.548 -1.023 -3.743 1.00 0.00 C ATOM 231 C PRO A 20 -6.084 -1.005 -4.165 1.00 0.00 C ATOM 232 O PRO A 20 -5.633 -1.895 -4.878 1.00 0.00 O ATOM 233 CB PRO A 20 -8.416 -1.406 -4.937 1.00 0.00 C ATOM 234 CG PRO A 20 -8.675 -0.113 -5.654 1.00 0.00 C ATOM 235 CD PRO A 20 -8.487 1.005 -4.648 1.00 0.00 C ATOM 0 HA PRO A 20 -7.579 -1.699 -2.889 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.907 -2.121 -5.583 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.347 -1.873 -4.616 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.989 0.005 -6.493 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.685 -0.096 -6.063 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.729 1.716 -4.976 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.408 1.568 -4.497 1.00 0.00 H new ATOM 243 N VAL A 21 -5.352 0.018 -3.761 1.00 0.00 N ATOM 244 CA VAL A 21 -3.957 0.146 -4.167 1.00 0.00 C ATOM 245 C VAL A 21 -3.000 0.397 -3.003 1.00 0.00 C ATOM 246 O VAL A 21 -3.337 1.059 -2.029 1.00 0.00 O ATOM 247 CB VAL A 21 -3.815 1.277 -5.203 1.00 0.00 C ATOM 248 CG1 VAL A 21 -4.163 0.771 -6.595 1.00 0.00 C ATOM 249 CG2 VAL A 21 -4.722 2.438 -4.830 1.00 0.00 C ATOM 0 H VAL A 21 -5.692 0.767 -3.158 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.676 -0.813 -4.602 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.780 1.619 -5.206 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.057 1.583 -7.314 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.490 -0.043 -6.865 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.191 0.410 -6.604 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.616 3.234 -5.567 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.758 2.098 -4.809 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.444 2.816 -3.846 1.00 0.00 H new ATOM 259 N CYS A 22 -1.795 -0.140 -3.129 1.00 0.00 N ATOM 260 CA CYS A 22 -0.767 0.018 -2.111 1.00 0.00 C ATOM 261 C CYS A 22 -0.049 1.353 -2.282 1.00 0.00 C ATOM 262 O CYS A 22 0.498 1.649 -3.351 1.00 0.00 O ATOM 263 CB CYS A 22 0.234 -1.138 -2.198 1.00 0.00 C ATOM 264 SG CYS A 22 -0.515 -2.774 -1.908 1.00 0.00 S ATOM 0 H CYS A 22 -1.504 -0.694 -3.934 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.240 0.005 -1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.700 -1.131 -3.183 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.028 -0.976 -1.468 1.00 0.00 H new ATOM 269 N THR A 23 -0.048 2.155 -1.230 1.00 0.00 N ATOM 270 CA THR A 23 0.602 3.448 -1.258 1.00 0.00 C ATOM 271 C THR A 23 2.007 3.366 -0.684 1.00 0.00 C ATOM 272 O THR A 23 2.263 2.637 0.272 1.00 0.00 O ATOM 273 CB THR A 23 -0.196 4.507 -0.477 1.00 0.00 C ATOM 274 OG1 THR A 23 -0.558 4.000 0.816 1.00 0.00 O ATOM 275 CG2 THR A 23 -1.448 4.914 -1.236 1.00 0.00 C ATOM 0 H THR A 23 -0.494 1.928 -0.341 1.00 0.00 H new ATOM 0 HA THR A 23 0.652 3.748 -2.305 1.00 0.00 H new ATOM 0 HB THR A 23 0.437 5.386 -0.356 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.529 3.877 0.859 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.994 5.663 -0.662 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.168 5.331 -2.203 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.082 4.040 -1.387 1.00 0.00 H new ATOM 283 N ARG A 24 2.907 4.139 -1.248 1.00 0.00 N ATOM 284 CA ARG A 24 4.271 4.185 -0.774 1.00 0.00 C ATOM 285 C ARG A 24 4.387 5.381 0.153 1.00 0.00 C ATOM 286 O ARG A 24 4.403 6.519 -0.308 1.00 0.00 O ATOM 287 CB ARG A 24 5.246 4.305 -1.952 1.00 0.00 C ATOM 288 CG ARG A 24 6.532 3.502 -1.791 1.00 0.00 C ATOM 289 CD ARG A 24 7.307 3.904 -0.545 1.00 0.00 C ATOM 290 NE ARG A 24 8.592 3.200 -0.428 1.00 0.00 N ATOM 291 CZ ARG A 24 8.722 1.881 -0.235 1.00 0.00 C ATOM 292 NH1 ARG A 24 7.654 1.097 -0.180 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.930 1.344 -0.105 1.00 0.00 N ATOM 0 H ARG A 24 2.716 4.749 -2.043 1.00 0.00 H new ATOM 0 HA ARG A 24 4.526 3.269 -0.241 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.740 3.979 -2.861 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.503 5.355 -2.089 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.292 2.440 -1.741 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.160 3.645 -2.670 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.486 4.979 -0.564 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.702 3.697 0.338 1.00 0.00 H new ATOM 0 HE ARG A 24 9.445 3.755 -0.499 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.722 1.497 -0.285 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.765 0.094 -0.033 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.759 1.936 -0.152 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.028 0.339 0.042 1.00 0.00 H new ATOM 307 N ASN A 25 4.417 5.099 1.454 1.00 0.00 N ATOM 308 CA ASN A 25 4.491 6.118 2.514 1.00 0.00 C ATOM 309 C ASN A 25 3.478 7.252 2.320 1.00 0.00 C ATOM 310 O ASN A 25 3.701 8.378 2.761 1.00 0.00 O ATOM 311 CB ASN A 25 5.926 6.672 2.694 1.00 0.00 C ATOM 312 CG ASN A 25 6.468 7.460 1.506 1.00 0.00 C ATOM 313 OD1 ASN A 25 5.950 8.510 1.140 1.00 0.00 O ATOM 314 ND2 ASN A 25 7.537 6.961 0.903 1.00 0.00 N ATOM 0 H ASN A 25 4.390 4.145 1.813 1.00 0.00 H new ATOM 0 HA ASN A 25 4.219 5.606 3.437 1.00 0.00 H new ATOM 0 HB2 ASN A 25 5.943 7.314 3.575 1.00 0.00 H new ATOM 0 HB3 ASN A 25 6.599 5.838 2.894 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.952 7.452 0.111 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.945 6.086 1.231 1.00 0.00 H new ATOM 321 N GLY A 26 2.342 6.939 1.703 1.00 0.00 N ATOM 322 CA GLY A 26 1.318 7.948 1.515 1.00 0.00 C ATOM 323 C GLY A 26 0.833 8.092 0.080 1.00 0.00 C ATOM 324 O GLY A 26 -0.326 8.439 -0.146 1.00 0.00 O ATOM 0 H GLY A 26 2.115 6.016 1.334 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.466 7.707 2.151 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.706 8.909 1.853 1.00 0.00 H new ATOM 328 N LEU A 27 1.703 7.851 -0.894 1.00 0.00 N ATOM 329 CA LEU A 27 1.308 7.997 -2.296 1.00 0.00 C ATOM 330 C LEU A 27 1.616 6.737 -3.094 1.00 0.00 C ATOM 331 O LEU A 27 2.680 6.147 -2.948 1.00 0.00 O ATOM 332 CB LEU A 27 1.989 9.219 -2.942 1.00 0.00 C ATOM 333 CG LEU A 27 3.523 9.195 -3.006 1.00 0.00 C ATOM 334 CD1 LEU A 27 4.018 10.166 -4.066 1.00 0.00 C ATOM 335 CD2 LEU A 27 4.133 9.551 -1.658 1.00 0.00 C ATOM 0 H LEU A 27 2.669 7.559 -0.747 1.00 0.00 H new ATOM 0 HA LEU A 27 0.230 8.155 -2.313 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.607 9.325 -3.957 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.684 10.109 -2.392 1.00 0.00 H new ATOM 0 HG LEU A 27 3.833 8.184 -3.268 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.107 10.141 -4.103 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.616 9.880 -5.038 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.687 11.175 -3.819 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.220 9.526 -1.733 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.812 10.551 -1.366 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.804 8.831 -0.908 1.00 0.00 H new ATOM 347 N PRO A 28 0.671 6.296 -3.942 1.00 0.00 N ATOM 348 CA PRO A 28 0.833 5.085 -4.754 1.00 0.00 C ATOM 349 C PRO A 28 2.016 5.156 -5.713 1.00 0.00 C ATOM 350 O PRO A 28 1.962 5.819 -6.747 1.00 0.00 O ATOM 351 CB PRO A 28 -0.478 4.988 -5.540 1.00 0.00 C ATOM 352 CG PRO A 28 -1.448 5.834 -4.788 1.00 0.00 C ATOM 353 CD PRO A 28 -0.637 6.933 -4.164 1.00 0.00 C ATOM 0 HA PRO A 28 1.037 4.219 -4.124 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -0.352 5.347 -6.562 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.823 3.956 -5.605 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -2.210 6.240 -5.453 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -1.967 5.251 -4.027 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.558 7.799 -4.821 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.080 7.281 -3.231 1.00 0.00 H new ATOM 361 N VAL A 29 3.080 4.454 -5.353 1.00 0.00 N ATOM 362 CA VAL A 29 4.299 4.401 -6.160 1.00 0.00 C ATOM 363 C VAL A 29 4.768 2.947 -6.254 1.00 0.00 C ATOM 364 O VAL A 29 5.737 2.620 -6.932 1.00 0.00 O ATOM 365 CB VAL A 29 5.428 5.277 -5.548 1.00 0.00 C ATOM 366 CG1 VAL A 29 6.638 5.352 -6.468 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.925 6.678 -5.236 1.00 0.00 C ATOM 0 H VAL A 29 3.127 3.904 -4.495 1.00 0.00 H new ATOM 0 HA VAL A 29 4.075 4.794 -7.152 1.00 0.00 H new ATOM 0 HB VAL A 29 5.735 4.800 -4.618 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.407 5.972 -6.008 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.032 4.349 -6.634 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.343 5.788 -7.422 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.735 7.269 -4.809 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.575 7.152 -6.153 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.104 6.619 -4.522 1.00 0.00 H new TER 377 VAL A 29