USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 180 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 Single : A 1 CYS N :NH3+ 155:sc= 0.267 (180deg=0.0828) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -163:sc= -0.572 USER MOD Single : A 11 ASN : amide:sc= -0.0218 K(o=-0.022,f=-1.5) USER MOD Single : A 12 THR OG1 : rot 118:sc= -1.01 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -161:sc= 0.846 (180deg=0.201) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0258 K(o=-0.026,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.734 1.753 -3.081 1.00 0.00 N ATOM 2 CA CYS A 1 4.470 0.331 -3.267 1.00 0.00 C ATOM 3 C CYS A 1 3.691 0.091 -4.553 1.00 0.00 C ATOM 4 O CYS A 1 3.969 -0.851 -5.288 1.00 0.00 O ATOM 5 CB CYS A 1 3.700 -0.230 -2.072 1.00 0.00 C ATOM 6 SG CYS A 1 4.508 0.065 -0.464 1.00 0.00 S ATOM 0 H3 CYS A 1 4.866 1.952 -2.069 1.00 0.00 H new ATOM 0 HA CYS A 1 5.427 -0.186 -3.341 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.705 0.214 -2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.568 -1.303 -2.209 1.00 0.00 H new ATOM 11 N GLY A 2 2.715 0.952 -4.818 1.00 0.00 N ATOM 12 CA GLY A 2 1.910 0.823 -6.022 1.00 0.00 C ATOM 13 C GLY A 2 0.801 -0.208 -5.891 1.00 0.00 C ATOM 14 O GLY A 2 -0.305 0.004 -6.390 1.00 0.00 O ATOM 0 H GLY A 2 2.465 1.740 -4.220 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.471 1.791 -6.264 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.556 0.549 -6.856 1.00 0.00 H new ATOM 18 N GLU A 3 1.109 -1.324 -5.233 1.00 0.00 N ATOM 19 CA GLU A 3 0.157 -2.413 -5.038 1.00 0.00 C ATOM 20 C GLU A 3 -1.108 -1.946 -4.334 1.00 0.00 C ATOM 21 O GLU A 3 -1.182 -0.841 -3.788 1.00 0.00 O ATOM 22 CB GLU A 3 0.781 -3.536 -4.215 1.00 0.00 C ATOM 23 CG GLU A 3 2.134 -3.997 -4.723 1.00 0.00 C ATOM 24 CD GLU A 3 2.030 -4.751 -6.030 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.358 -5.802 -6.051 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.617 -4.294 -7.030 1.00 0.00 O ATOM 0 H GLU A 3 2.026 -1.498 -4.821 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.106 -2.776 -6.032 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.887 -3.200 -3.183 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.099 -4.387 -4.205 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.784 -3.132 -4.856 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.603 -4.635 -3.974 1.00 0.00 H new ATOM 33 N THR A 4 -2.089 -2.818 -4.334 1.00 0.00 N ATOM 34 CA THR A 4 -3.365 -2.546 -3.701 1.00 0.00 C ATOM 35 C THR A 4 -3.680 -3.592 -2.644 1.00 0.00 C ATOM 36 O THR A 4 -3.244 -4.739 -2.742 1.00 0.00 O ATOM 37 CB THR A 4 -4.510 -2.509 -4.728 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.506 -3.710 -5.511 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.383 -1.300 -5.645 1.00 0.00 C ATOM 0 H THR A 4 -2.028 -3.737 -4.772 1.00 0.00 H new ATOM 0 HA THR A 4 -3.283 -1.566 -3.231 1.00 0.00 H new ATOM 0 HB THR A 4 -5.451 -2.432 -4.183 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.239 -3.679 -6.161 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.205 -1.298 -6.361 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.418 -0.387 -5.050 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.435 -1.348 -6.181 1.00 0.00 H new ATOM 47 N CYS A 5 -4.442 -3.193 -1.647 1.00 0.00 N ATOM 48 CA CYS A 5 -4.830 -4.091 -0.572 1.00 0.00 C ATOM 49 C CYS A 5 -6.207 -4.679 -0.809 1.00 0.00 C ATOM 50 O CYS A 5 -7.112 -3.998 -1.285 1.00 0.00 O ATOM 51 CB CYS A 5 -4.794 -3.370 0.772 1.00 0.00 C ATOM 52 SG CYS A 5 -5.095 -1.579 0.671 1.00 0.00 S ATOM 0 H CYS A 5 -4.809 -2.246 -1.556 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.110 -4.909 -0.555 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.541 -3.815 1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.821 -3.537 1.235 1.00 0.00 H new ATOM 57 N VAL A 6 -6.360 -5.944 -0.455 1.00 0.00 N ATOM 58 CA VAL A 6 -7.629 -6.634 -0.605 1.00 0.00 C ATOM 59 C VAL A 6 -8.528 -6.302 0.575 1.00 0.00 C ATOM 60 O VAL A 6 -8.863 -7.158 1.395 1.00 0.00 O ATOM 61 CB VAL A 6 -7.447 -8.163 -0.721 1.00 0.00 C ATOM 62 CG1 VAL A 6 -8.737 -8.830 -1.180 1.00 0.00 C ATOM 63 CG2 VAL A 6 -6.300 -8.501 -1.664 1.00 0.00 C ATOM 0 H VAL A 6 -5.615 -6.517 -0.059 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.090 -6.292 -1.532 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.199 -8.549 0.268 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.584 -9.907 -1.254 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.529 -8.625 -0.460 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.023 -8.436 -2.155 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.190 -9.583 -1.730 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.511 -8.096 -2.654 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.376 -8.065 -1.284 1.00 0.00 H new ATOM 73 N GLY A 7 -8.880 -5.035 0.664 1.00 0.00 N ATOM 74 CA GLY A 7 -9.712 -4.559 1.746 1.00 0.00 C ATOM 75 C GLY A 7 -8.908 -4.315 3.003 1.00 0.00 C ATOM 76 O GLY A 7 -9.447 -4.327 4.109 1.00 0.00 O ATOM 0 H GLY A 7 -8.601 -4.316 -0.003 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.207 -3.636 1.445 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.496 -5.289 1.951 1.00 0.00 H new ATOM 80 N GLY A 8 -7.612 -4.078 2.835 1.00 0.00 N ATOM 81 CA GLY A 8 -6.762 -3.813 3.982 1.00 0.00 C ATOM 82 C GLY A 8 -5.502 -4.653 4.009 1.00 0.00 C ATOM 83 O GLY A 8 -4.546 -4.328 4.712 1.00 0.00 O ATOM 0 H GLY A 8 -7.137 -4.064 1.933 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.486 -2.759 3.983 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.330 -3.995 4.894 1.00 0.00 H new ATOM 87 N THR A 9 -5.502 -5.741 3.264 1.00 0.00 N ATOM 88 CA THR A 9 -4.359 -6.640 3.226 1.00 0.00 C ATOM 89 C THR A 9 -3.355 -6.261 2.144 1.00 0.00 C ATOM 90 O THR A 9 -3.676 -6.270 0.958 1.00 0.00 O ATOM 91 CB THR A 9 -4.828 -8.080 2.990 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.005 -8.070 2.171 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.117 -8.786 4.306 1.00 0.00 C ATOM 0 H THR A 9 -6.283 -6.027 2.674 1.00 0.00 H new ATOM 0 HA THR A 9 -3.860 -6.556 4.192 1.00 0.00 H new ATOM 0 HB THR A 9 -4.031 -8.625 2.484 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.458 -8.937 2.238 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.448 -9.805 4.107 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.212 -8.810 4.912 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.899 -8.249 4.843 1.00 0.00 H new ATOM 101 N CYS A 10 -2.137 -5.947 2.558 1.00 0.00 N ATOM 102 CA CYS A 10 -1.082 -5.585 1.621 1.00 0.00 C ATOM 103 C CYS A 10 -0.050 -6.694 1.512 1.00 0.00 C ATOM 104 O CYS A 10 0.497 -7.148 2.516 1.00 0.00 O ATOM 105 CB CYS A 10 -0.418 -4.272 2.038 1.00 0.00 C ATOM 106 SG CYS A 10 -1.452 -2.819 1.705 1.00 0.00 S ATOM 0 H CYS A 10 -1.853 -5.935 3.538 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.535 -5.445 0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.186 -4.310 3.102 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.529 -4.166 1.509 1.00 0.00 H new ATOM 111 N ASN A 11 0.198 -7.130 0.283 1.00 0.00 N ATOM 112 CA ASN A 11 1.156 -8.195 0.018 1.00 0.00 C ATOM 113 C ASN A 11 2.577 -7.727 0.302 1.00 0.00 C ATOM 114 O ASN A 11 3.377 -8.459 0.879 1.00 0.00 O ATOM 115 CB ASN A 11 1.047 -8.667 -1.435 1.00 0.00 C ATOM 116 CG ASN A 11 -0.293 -9.308 -1.748 1.00 0.00 C ATOM 117 OD1 ASN A 11 -1.343 -8.685 -1.609 1.00 0.00 O ATOM 118 ND2 ASN A 11 -0.264 -10.561 -2.177 1.00 0.00 N ATOM 0 H ASN A 11 -0.255 -6.759 -0.552 1.00 0.00 H new ATOM 0 HA ASN A 11 0.923 -9.029 0.680 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.202 -7.818 -2.100 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.843 -9.382 -1.640 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.134 -11.042 -2.405 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.628 -11.044 -2.279 1.00 0.00 H new ATOM 125 N THR A 12 2.884 -6.508 -0.122 1.00 0.00 N ATOM 126 CA THR A 12 4.207 -5.943 0.074 1.00 0.00 C ATOM 127 C THR A 12 4.426 -5.555 1.538 1.00 0.00 C ATOM 128 O THR A 12 3.751 -4.662 2.074 1.00 0.00 O ATOM 129 CB THR A 12 4.398 -4.709 -0.818 1.00 0.00 C ATOM 130 OG1 THR A 12 3.572 -4.830 -1.983 1.00 0.00 O ATOM 131 CG2 THR A 12 5.855 -4.561 -1.236 1.00 0.00 C ATOM 0 H THR A 12 2.230 -5.892 -0.605 1.00 0.00 H new ATOM 0 HA THR A 12 4.939 -6.703 -0.199 1.00 0.00 H new ATOM 0 HB THR A 12 4.112 -3.823 -0.251 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.920 -4.099 -1.999 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.965 -3.679 -1.868 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.479 -4.452 -0.349 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.166 -5.446 -1.791 1.00 0.00 H new ATOM 139 N PRO A 13 5.377 -6.222 2.207 1.00 0.00 N ATOM 140 CA PRO A 13 5.687 -5.954 3.609 1.00 0.00 C ATOM 141 C PRO A 13 6.101 -4.511 3.837 1.00 0.00 C ATOM 142 O PRO A 13 6.919 -3.957 3.100 1.00 0.00 O ATOM 143 CB PRO A 13 6.848 -6.905 3.921 1.00 0.00 C ATOM 144 CG PRO A 13 6.773 -7.962 2.875 1.00 0.00 C ATOM 145 CD PRO A 13 6.221 -7.291 1.651 1.00 0.00 C ATOM 0 HA PRO A 13 4.820 -6.109 4.251 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.805 -6.384 3.887 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.752 -7.331 4.920 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.757 -8.386 2.677 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.130 -8.782 3.194 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.014 -6.891 1.019 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.643 -7.983 1.038 1.00 0.00 H new ATOM 153 N GLY A 14 5.521 -3.905 4.859 1.00 0.00 N ATOM 154 CA GLY A 14 5.826 -2.531 5.175 1.00 0.00 C ATOM 155 C GLY A 14 4.918 -1.557 4.466 1.00 0.00 C ATOM 156 O GLY A 14 4.983 -0.353 4.707 1.00 0.00 O ATOM 0 H GLY A 14 4.840 -4.345 5.478 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.742 -2.382 6.252 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.861 -2.321 4.904 1.00 0.00 H new ATOM 160 N CYS A 15 4.064 -2.061 3.593 1.00 0.00 N ATOM 161 CA CYS A 15 3.147 -1.193 2.877 1.00 0.00 C ATOM 162 C CYS A 15 1.831 -1.075 3.630 1.00 0.00 C ATOM 163 O CYS A 15 1.168 -2.071 3.913 1.00 0.00 O ATOM 164 CB CYS A 15 2.918 -1.683 1.448 1.00 0.00 C ATOM 165 SG CYS A 15 4.444 -1.745 0.453 1.00 0.00 S ATOM 0 H CYS A 15 3.986 -3.052 3.365 1.00 0.00 H new ATOM 0 HA CYS A 15 3.598 -0.203 2.814 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.472 -2.677 1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.199 -1.027 0.957 1.00 0.00 H new ATOM 170 N THR A 16 1.475 0.151 3.958 1.00 0.00 N ATOM 171 CA THR A 16 0.250 0.435 4.685 1.00 0.00 C ATOM 172 C THR A 16 -0.906 0.642 3.722 1.00 0.00 C ATOM 173 O THR A 16 -0.776 1.335 2.711 1.00 0.00 O ATOM 174 CB THR A 16 0.414 1.684 5.567 1.00 0.00 C ATOM 175 OG1 THR A 16 1.779 1.797 5.996 1.00 0.00 O ATOM 176 CG2 THR A 16 -0.495 1.608 6.785 1.00 0.00 C ATOM 0 H THR A 16 2.025 0.979 3.729 1.00 0.00 H new ATOM 0 HA THR A 16 0.035 -0.422 5.323 1.00 0.00 H new ATOM 0 HB THR A 16 0.138 2.560 4.979 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.881 2.595 6.556 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.362 2.502 7.394 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.533 1.541 6.460 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.241 0.726 7.374 1.00 0.00 H new ATOM 184 N CYS A 17 -2.024 0.021 4.036 1.00 0.00 N ATOM 185 CA CYS A 17 -3.207 0.107 3.206 1.00 0.00 C ATOM 186 C CYS A 17 -3.960 1.414 3.425 1.00 0.00 C ATOM 187 O CYS A 17 -4.303 1.770 4.552 1.00 0.00 O ATOM 188 CB CYS A 17 -4.112 -1.085 3.495 1.00 0.00 C ATOM 189 SG CYS A 17 -5.670 -1.085 2.550 1.00 0.00 S ATOM 0 H CYS A 17 -2.138 -0.555 4.870 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.895 0.088 2.162 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.567 -2.003 3.275 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.346 -1.100 4.560 1.00 0.00 H new ATOM 194 N SER A 18 -4.217 2.114 2.331 1.00 0.00 N ATOM 195 CA SER A 18 -4.935 3.372 2.359 1.00 0.00 C ATOM 196 C SER A 18 -5.676 3.549 1.038 1.00 0.00 C ATOM 197 O SER A 18 -5.073 3.436 -0.031 1.00 0.00 O ATOM 198 CB SER A 18 -3.963 4.534 2.594 1.00 0.00 C ATOM 199 OG SER A 18 -4.653 5.764 2.732 1.00 0.00 O ATOM 0 H SER A 18 -3.931 1.822 1.397 1.00 0.00 H new ATOM 0 HA SER A 18 -5.655 3.366 3.178 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.374 4.342 3.491 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.263 4.599 1.761 1.00 0.00 H new ATOM 0 HG SER A 18 -4.008 6.486 2.882 1.00 0.00 H new ATOM 205 N TRP A 19 -6.982 3.801 1.118 1.00 0.00 N ATOM 206 CA TRP A 19 -7.820 3.974 -0.071 1.00 0.00 C ATOM 207 C TRP A 19 -7.692 2.769 -1.003 1.00 0.00 C ATOM 208 O TRP A 19 -7.656 2.916 -2.230 1.00 0.00 O ATOM 209 CB TRP A 19 -7.454 5.263 -0.822 1.00 0.00 C ATOM 210 CG TRP A 19 -7.802 6.521 -0.081 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.458 6.847 1.200 1.00 0.00 C ATOM 212 CD2 TRP A 19 -8.567 7.624 -0.581 1.00 0.00 C ATOM 213 NE1 TRP A 19 -7.962 8.082 1.526 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.646 8.580 0.450 1.00 0.00 C ATOM 215 CE3 TRP A 19 -9.193 7.897 -1.802 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.326 9.786 0.297 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -9.867 9.094 -1.952 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.928 10.026 -0.907 1.00 0.00 C ATOM 0 H TRP A 19 -7.487 3.891 2.000 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.855 4.052 0.261 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -6.384 5.259 -1.029 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -7.965 5.268 -1.785 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.874 6.224 1.861 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -7.846 8.552 2.424 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -9.150 7.185 -2.613 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.376 10.506 1.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.355 9.315 -2.890 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -10.462 10.953 -1.056 1.00 0.00 H new ATOM 229 N ASP A 20 -7.618 1.584 -0.394 1.00 0.00 N ATOM 230 CA ASP A 20 -7.488 0.313 -1.115 1.00 0.00 C ATOM 231 C ASP A 20 -6.192 0.252 -1.917 1.00 0.00 C ATOM 232 O ASP A 20 -6.114 -0.419 -2.945 1.00 0.00 O ATOM 233 CB ASP A 20 -8.688 0.075 -2.037 1.00 0.00 C ATOM 234 CG ASP A 20 -9.975 -0.126 -1.265 1.00 0.00 C ATOM 235 OD1 ASP A 20 -10.034 -1.071 -0.448 1.00 0.00 O ATOM 236 OD2 ASP A 20 -10.917 0.668 -1.468 1.00 0.00 O ATOM 0 H ASP A 20 -7.647 1.477 0.620 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.462 -0.478 -0.365 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.800 0.925 -2.711 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.499 -0.801 -2.657 1.00 0.00 H new ATOM 241 N LYS A 21 -5.168 0.950 -1.439 1.00 0.00 N ATOM 242 CA LYS A 21 -3.868 0.971 -2.102 1.00 0.00 C ATOM 243 C LYS A 21 -2.774 0.954 -1.048 1.00 0.00 C ATOM 244 O LYS A 21 -2.913 1.570 0.005 1.00 0.00 O ATOM 245 CB LYS A 21 -3.732 2.215 -2.987 1.00 0.00 C ATOM 246 CG LYS A 21 -5.001 2.523 -3.756 1.00 0.00 C ATOM 247 CD LYS A 21 -4.870 3.733 -4.656 1.00 0.00 C ATOM 248 CE LYS A 21 -6.243 4.281 -5.015 1.00 0.00 C ATOM 249 NZ LYS A 21 -7.305 3.235 -4.910 1.00 0.00 N ATOM 0 H LYS A 21 -5.213 1.512 -0.589 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.776 0.092 -2.740 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.471 3.072 -2.366 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.912 2.069 -3.690 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.273 1.657 -4.359 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.815 2.689 -3.051 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.284 4.504 -4.156 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.331 3.462 -5.564 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.486 5.113 -4.354 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.222 4.676 -6.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.141 3.533 -5.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.946 2.337 -5.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.568 3.107 -3.912 1.00 0.00 H new ATOM 263 N CYS A 22 -1.707 0.233 -1.310 1.00 0.00 N ATOM 264 CA CYS A 22 -0.624 0.134 -0.351 1.00 0.00 C ATOM 265 C CYS A 22 0.413 1.224 -0.575 1.00 0.00 C ATOM 266 O CYS A 22 0.920 1.411 -1.683 1.00 0.00 O ATOM 267 CB CYS A 22 0.002 -1.253 -0.414 1.00 0.00 C ATOM 268 SG CYS A 22 -1.230 -2.582 -0.296 1.00 0.00 S ATOM 0 H CYS A 22 -1.564 -0.291 -2.173 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.031 0.282 0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.554 -1.356 -1.348 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.724 -1.359 0.396 1.00 0.00 H new ATOM 273 N THR A 23 0.709 1.951 0.488 1.00 0.00 N ATOM 274 CA THR A 23 1.662 3.038 0.436 1.00 0.00 C ATOM 275 C THR A 23 2.808 2.818 1.418 1.00 0.00 C ATOM 276 O THR A 23 2.707 2.012 2.343 1.00 0.00 O ATOM 277 CB THR A 23 0.971 4.381 0.749 1.00 0.00 C ATOM 278 OG1 THR A 23 0.236 4.279 1.975 1.00 0.00 O ATOM 279 CG2 THR A 23 0.031 4.787 -0.377 1.00 0.00 C ATOM 0 H THR A 23 0.295 1.802 1.408 1.00 0.00 H new ATOM 0 HA THR A 23 2.069 3.067 -0.575 1.00 0.00 H new ATOM 0 HB THR A 23 1.743 5.144 0.848 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.199 5.136 2.168 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.443 5.737 -0.131 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.597 4.893 -1.303 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.735 4.022 -0.505 1.00 0.00 H new ATOM 287 N ARG A 24 3.885 3.555 1.217 1.00 0.00 N ATOM 288 CA ARG A 24 5.047 3.480 2.078 1.00 0.00 C ATOM 289 C ARG A 24 5.325 4.870 2.621 1.00 0.00 C ATOM 290 O ARG A 24 5.594 5.790 1.851 1.00 0.00 O ATOM 291 CB ARG A 24 6.258 2.954 1.298 1.00 0.00 C ATOM 292 CG ARG A 24 7.532 2.849 2.125 1.00 0.00 C ATOM 293 CD ARG A 24 7.381 1.866 3.278 1.00 0.00 C ATOM 294 NE ARG A 24 7.062 0.510 2.821 1.00 0.00 N ATOM 295 CZ ARG A 24 7.901 -0.277 2.137 1.00 0.00 C ATOM 296 NH1 ARG A 24 9.138 0.132 1.867 1.00 0.00 N ATOM 297 NH2 ARG A 24 7.506 -1.480 1.739 1.00 0.00 N ATOM 0 H ARG A 24 3.977 4.222 0.451 1.00 0.00 H new ATOM 0 HA ARG A 24 4.859 2.791 2.901 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.017 1.970 0.894 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.442 3.611 0.448 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.356 2.534 1.484 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.792 3.832 2.518 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.305 1.843 3.855 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.595 2.215 3.948 1.00 0.00 H new ATOM 0 HE ARG A 24 6.137 0.141 3.039 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.452 1.050 2.182 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.773 -0.473 1.345 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.563 -1.804 1.954 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.145 -2.080 1.218 1.00 0.00 H new ATOM 311 N ASN A 25 5.222 5.018 3.938 1.00 0.00 N ATOM 312 CA ASN A 25 5.434 6.308 4.596 1.00 0.00 C ATOM 313 C ASN A 25 4.444 7.345 4.070 1.00 0.00 C ATOM 314 O ASN A 25 4.761 8.528 3.963 1.00 0.00 O ATOM 315 CB ASN A 25 6.876 6.804 4.399 1.00 0.00 C ATOM 316 CG ASN A 25 7.901 5.943 5.113 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.018 4.745 4.855 1.00 0.00 O ATOM 318 ND2 ASN A 25 8.660 6.550 6.014 1.00 0.00 N ATOM 0 H ASN A 25 4.992 4.257 4.576 1.00 0.00 H new ATOM 0 HA ASN A 25 5.266 6.169 5.664 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.105 6.824 3.334 1.00 0.00 H new ATOM 0 HB3 ASN A 25 6.955 7.829 4.761 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.371 6.022 6.521 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.533 7.545 6.201 1.00 0.00 H new ATOM 325 N GLY A 26 3.240 6.880 3.746 1.00 0.00 N ATOM 326 CA GLY A 26 2.200 7.756 3.235 1.00 0.00 C ATOM 327 C GLY A 26 2.406 8.136 1.777 1.00 0.00 C ATOM 328 O GLY A 26 1.717 9.010 1.257 1.00 0.00 O ATOM 0 H GLY A 26 2.965 5.901 3.830 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.233 7.265 3.343 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.167 8.662 3.840 1.00 0.00 H new ATOM 332 N LEU A 27 3.348 7.477 1.115 1.00 0.00 N ATOM 333 CA LEU A 27 3.630 7.758 -0.286 1.00 0.00 C ATOM 334 C LEU A 27 3.340 6.530 -1.143 1.00 0.00 C ATOM 335 O LEU A 27 3.650 5.406 -0.746 1.00 0.00 O ATOM 336 CB LEU A 27 5.091 8.184 -0.460 1.00 0.00 C ATOM 337 CG LEU A 27 5.503 9.442 0.307 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.991 9.701 0.140 1.00 0.00 C ATOM 339 CD2 LEU A 27 4.697 10.643 -0.166 1.00 0.00 C ATOM 0 H LEU A 27 3.929 6.745 1.525 1.00 0.00 H new ATOM 0 HA LEU A 27 2.984 8.574 -0.611 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.732 7.361 -0.145 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.280 8.347 -1.521 1.00 0.00 H new ATOM 0 HG LEU A 27 5.296 9.284 1.365 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.268 10.599 0.692 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.554 8.851 0.525 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.220 9.839 -0.917 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.003 11.529 0.390 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.873 10.804 -1.230 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.636 10.458 0.002 1.00 0.00 H new ATOM 351 N PRO A 28 2.737 6.720 -2.327 1.00 0.00 N ATOM 352 CA PRO A 28 2.405 5.616 -3.239 1.00 0.00 C ATOM 353 C PRO A 28 3.639 5.021 -3.912 1.00 0.00 C ATOM 354 O PRO A 28 3.782 5.051 -5.132 1.00 0.00 O ATOM 355 CB PRO A 28 1.476 6.268 -4.264 1.00 0.00 C ATOM 356 CG PRO A 28 1.868 7.706 -4.271 1.00 0.00 C ATOM 357 CD PRO A 28 2.323 8.028 -2.873 1.00 0.00 C ATOM 0 HA PRO A 28 1.949 4.776 -2.715 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.598 5.820 -5.250 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.430 6.144 -3.985 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.666 7.888 -4.991 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.027 8.336 -4.561 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.148 8.740 -2.875 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.521 8.472 -2.283 1.00 0.00 H new ATOM 365 N VAL A 29 4.526 4.495 -3.091 1.00 0.00 N ATOM 366 CA VAL A 29 5.767 3.895 -3.560 1.00 0.00 C ATOM 367 C VAL A 29 5.575 2.412 -3.868 1.00 0.00 C ATOM 368 O VAL A 29 6.180 1.878 -4.794 1.00 0.00 O ATOM 369 CB VAL A 29 6.897 4.059 -2.516 1.00 0.00 C ATOM 370 CG1 VAL A 29 8.214 3.508 -3.041 1.00 0.00 C ATOM 371 CG2 VAL A 29 7.051 5.520 -2.119 1.00 0.00 C ATOM 0 H VAL A 29 4.410 4.470 -2.078 1.00 0.00 H new ATOM 0 HA VAL A 29 6.052 4.416 -4.474 1.00 0.00 H new ATOM 0 HB VAL A 29 6.621 3.486 -1.631 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.989 3.637 -2.286 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.101 2.448 -3.267 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.497 4.044 -3.947 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.850 5.615 -1.384 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.296 6.113 -3.000 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.117 5.880 -1.688 1.00 0.00 H new