USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 153 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 Single : A 1 ALA N :NH3+ -135:sc= -0.0581 (180deg=-1.15) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.324 K(o=-0.32,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 14.921 -0.611 -21.194 1.00 0.00 N ATOM 2 CA ALA A 1 14.421 0.035 -19.950 1.00 0.00 C ATOM 3 C ALA A 1 12.954 0.437 -20.090 1.00 0.00 C ATOM 4 O ALA A 1 12.638 1.619 -20.228 1.00 0.00 O ATOM 5 CB ALA A 1 15.266 1.254 -19.609 1.00 0.00 C ATOM 0 H1 ALA A 1 15.468 -1.461 -20.948 1.00 0.00 H new ATOM 0 H2 ALA A 1 14.115 -0.880 -21.794 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.530 0.055 -21.711 1.00 0.00 H new ATOM 0 HA ALA A 1 14.501 -0.690 -19.140 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.888 1.715 -18.697 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.301 0.948 -19.459 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.215 1.973 -20.427 1.00 0.00 H new ATOM 13 N PRO A 2 12.032 -0.543 -20.058 1.00 0.00 N ATOM 14 CA PRO A 2 10.597 -0.281 -20.182 1.00 0.00 C ATOM 15 C PRO A 2 10.143 0.914 -19.346 1.00 0.00 C ATOM 16 O PRO A 2 10.480 1.022 -18.168 1.00 0.00 O ATOM 17 CB PRO A 2 9.972 -1.567 -19.653 1.00 0.00 C ATOM 18 CG PRO A 2 10.952 -2.621 -20.025 1.00 0.00 C ATOM 19 CD PRO A 2 12.312 -1.985 -19.899 1.00 0.00 C ATOM 0 HA PRO A 2 10.312 -0.030 -21.204 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.822 -1.524 -18.574 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.997 -1.752 -20.103 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.863 -3.486 -19.368 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.779 -2.974 -21.042 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.769 -2.201 -18.933 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.998 -2.348 -20.665 1.00 0.00 H new ATOM 27 N MET A 3 9.363 1.800 -19.958 1.00 0.00 N ATOM 28 CA MET A 3 8.851 2.982 -19.239 1.00 0.00 C ATOM 29 C MET A 3 7.613 2.603 -18.427 1.00 0.00 C ATOM 30 O MET A 3 6.529 3.152 -18.628 1.00 0.00 O ATOM 31 CB MET A 3 8.547 4.179 -20.182 1.00 0.00 C ATOM 32 CG MET A 3 7.782 5.314 -19.514 1.00 0.00 C ATOM 33 SD MET A 3 8.169 6.923 -20.230 1.00 0.00 S ATOM 34 CE MET A 3 9.541 7.432 -19.196 1.00 0.00 C ATOM 0 H MET A 3 9.071 1.733 -20.933 1.00 0.00 H new ATOM 0 HA MET A 3 9.640 3.316 -18.565 1.00 0.00 H new ATOM 0 HB2 MET A 3 9.487 4.569 -20.573 1.00 0.00 H new ATOM 0 HB3 MET A 3 7.972 3.819 -21.035 1.00 0.00 H new ATOM 0 HG2 MET A 3 6.712 5.128 -19.603 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.015 5.328 -18.449 1.00 0.00 H new ATOM 0 HE1 MET A 3 9.893 8.413 -19.515 1.00 0.00 H new ATOM 0 HE2 MET A 3 9.214 7.484 -18.157 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.352 6.709 -19.285 1.00 0.00 H new ATOM 44 N GLN A 4 7.782 1.654 -17.509 1.00 0.00 N ATOM 45 CA GLN A 4 6.689 1.197 -16.669 1.00 0.00 C ATOM 46 C GLN A 4 6.536 2.098 -15.438 1.00 0.00 C ATOM 47 O GLN A 4 7.373 2.057 -14.536 1.00 0.00 O ATOM 48 CB GLN A 4 6.942 -0.244 -16.224 1.00 0.00 C ATOM 49 CG GLN A 4 5.762 -0.852 -15.504 1.00 0.00 C ATOM 50 CD GLN A 4 5.608 -2.335 -15.775 1.00 0.00 C ATOM 51 OE1 GLN A 4 6.481 -3.135 -15.434 1.00 0.00 O ATOM 52 NE2 GLN A 4 4.495 -2.712 -16.393 1.00 0.00 N ATOM 0 H GLN A 4 8.672 1.188 -17.331 1.00 0.00 H new ATOM 0 HA GLN A 4 5.768 1.242 -17.250 1.00 0.00 H new ATOM 0 HB2 GLN A 4 7.181 -0.852 -17.097 1.00 0.00 H new ATOM 0 HB3 GLN A 4 7.813 -0.269 -15.569 1.00 0.00 H new ATOM 0 HG2 GLN A 4 5.876 -0.693 -14.432 1.00 0.00 H new ATOM 0 HG3 GLN A 4 4.852 -0.335 -15.808 1.00 0.00 H new ATOM 0 HE21 GLN A 4 3.798 -2.016 -16.658 1.00 0.00 H new ATOM 0 HE22 GLN A 4 4.337 -3.698 -16.603 1.00 0.00 H new ATOM 61 N ALA A 5 5.472 2.906 -15.393 1.00 0.00 N ATOM 62 CA ALA A 5 5.238 3.795 -14.265 1.00 0.00 C ATOM 63 C ALA A 5 5.017 3.001 -12.980 1.00 0.00 C ATOM 64 O ALA A 5 3.984 2.351 -12.813 1.00 0.00 O ATOM 65 CB ALA A 5 4.041 4.691 -14.545 1.00 0.00 C ATOM 0 H ALA A 5 4.764 2.958 -16.126 1.00 0.00 H new ATOM 0 HA ALA A 5 6.123 4.417 -14.130 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.875 5.352 -13.695 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.234 5.288 -15.436 1.00 0.00 H new ATOM 0 HB3 ALA A 5 3.156 4.076 -14.705 1.00 0.00 H new ATOM 71 N PRO A 6 5.990 3.046 -12.052 1.00 0.00 N ATOM 72 CA PRO A 6 5.925 2.344 -10.771 1.00 0.00 C ATOM 73 C PRO A 6 4.534 2.209 -10.211 1.00 0.00 C ATOM 74 O PRO A 6 3.722 3.133 -10.269 1.00 0.00 O ATOM 75 CB PRO A 6 6.787 3.226 -9.885 1.00 0.00 C ATOM 76 CG PRO A 6 7.875 3.663 -10.797 1.00 0.00 C ATOM 77 CD PRO A 6 7.253 3.796 -12.172 1.00 0.00 C ATOM 0 HA PRO A 6 6.257 1.309 -10.856 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.226 4.074 -9.493 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.176 2.677 -9.027 1.00 0.00 H new ATOM 0 HG2 PRO A 6 8.299 4.612 -10.469 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.688 2.937 -10.807 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.077 4.839 -12.434 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.896 3.377 -12.946 1.00 0.00 H new ATOM 85 N VAL A 7 4.269 1.029 -9.678 1.00 0.00 N ATOM 86 CA VAL A 7 2.975 0.743 -9.113 1.00 0.00 C ATOM 87 C VAL A 7 2.650 1.699 -8.022 1.00 0.00 C ATOM 88 O VAL A 7 3.324 1.765 -6.993 1.00 0.00 O ATOM 89 CB VAL A 7 2.767 -0.683 -8.529 1.00 0.00 C ATOM 90 CG1 VAL A 7 1.731 -1.414 -9.342 1.00 0.00 C ATOM 91 CG2 VAL A 7 4.047 -1.501 -8.401 1.00 0.00 C ATOM 0 H VAL A 7 4.936 0.259 -9.628 1.00 0.00 H new ATOM 0 HA VAL A 7 2.317 0.834 -9.977 1.00 0.00 H new ATOM 0 HB VAL A 7 2.415 -0.554 -7.505 1.00 0.00 H new ATOM 0 HG11 VAL A 7 1.586 -2.414 -8.932 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.789 -0.867 -9.307 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.068 -1.491 -10.376 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.812 -2.481 -7.986 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.501 -1.623 -9.384 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.744 -0.985 -7.741 1.00 0.00 H new ATOM 101 N GLN A 8 1.560 2.370 -8.221 1.00 0.00 N ATOM 102 CA GLN A 8 1.062 3.258 -7.217 1.00 0.00 C ATOM 103 C GLN A 8 0.537 2.402 -6.097 1.00 0.00 C ATOM 104 O GLN A 8 -0.509 1.762 -6.217 1.00 0.00 O ATOM 105 CB GLN A 8 -0.065 4.119 -7.735 1.00 0.00 C ATOM 106 CG GLN A 8 -0.265 5.368 -6.917 1.00 0.00 C ATOM 107 CD GLN A 8 -1.336 6.279 -7.483 1.00 0.00 C ATOM 108 OE1 GLN A 8 -2.437 5.836 -7.807 1.00 0.00 O ATOM 109 NE2 GLN A 8 -1.016 7.563 -7.605 1.00 0.00 N ATOM 0 H GLN A 8 0.997 2.320 -9.070 1.00 0.00 H new ATOM 0 HA GLN A 8 1.863 3.923 -6.895 1.00 0.00 H new ATOM 0 HB2 GLN A 8 0.140 4.396 -8.769 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -0.988 3.539 -7.737 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -0.533 5.090 -5.898 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.677 5.914 -6.861 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.091 7.887 -7.324 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -1.696 8.225 -7.980 1.00 0.00 H new ATOM 118 N ALA A 9 1.277 2.372 -5.030 1.00 0.00 N ATOM 119 CA ALA A 9 0.904 1.566 -3.891 1.00 0.00 C ATOM 120 C ALA A 9 -0.243 2.207 -3.135 1.00 0.00 C ATOM 121 O ALA A 9 -0.111 3.284 -2.554 1.00 0.00 O ATOM 122 CB ALA A 9 2.098 1.361 -2.973 1.00 0.00 C ATOM 0 H ALA A 9 2.146 2.895 -4.917 1.00 0.00 H new ATOM 0 HA ALA A 9 0.573 0.592 -4.252 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.800 0.752 -2.120 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.895 0.856 -3.519 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.456 2.328 -2.621 1.00 0.00 H new ATOM 128 N ALA A 10 -1.367 1.512 -3.146 1.00 0.00 N ATOM 129 CA ALA A 10 -2.562 1.959 -2.464 1.00 0.00 C ATOM 130 C ALA A 10 -2.407 1.766 -0.964 1.00 0.00 C ATOM 131 O ALA A 10 -1.926 0.728 -0.511 1.00 0.00 O ATOM 132 CB ALA A 10 -3.779 1.202 -2.977 1.00 0.00 C ATOM 0 H ALA A 10 -1.474 0.620 -3.630 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.708 3.020 -2.667 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.670 1.549 -2.454 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.893 1.379 -4.046 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.646 0.135 -2.798 1.00 0.00 H new ATOM 138 N PRO A 11 -2.807 2.763 -0.170 1.00 0.00 N ATOM 139 CA PRO A 11 -2.711 2.709 1.288 1.00 0.00 C ATOM 140 C PRO A 11 -3.939 2.064 1.907 1.00 0.00 C ATOM 141 O PRO A 11 -4.913 2.738 2.241 1.00 0.00 O ATOM 142 CB PRO A 11 -2.663 4.181 1.623 1.00 0.00 C ATOM 143 CG PRO A 11 -3.686 4.723 0.696 1.00 0.00 C ATOM 144 CD PRO A 11 -3.397 4.045 -0.612 1.00 0.00 C ATOM 0 HA PRO A 11 -1.869 2.122 1.656 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.911 4.373 2.667 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.678 4.611 1.445 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.695 4.502 1.044 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.609 5.807 0.608 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.301 3.896 -1.203 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.706 4.622 -1.227 1.00 0.00 H new ATOM 152 N ALA A 12 -3.892 0.756 2.043 1.00 0.00 N ATOM 153 CA ALA A 12 -5.026 0.018 2.613 1.00 0.00 C ATOM 154 C ALA A 12 -6.303 0.343 1.847 1.00 0.00 C ATOM 155 O ALA A 12 -7.342 0.634 2.438 1.00 0.00 O ATOM 156 CB ALA A 12 -5.194 0.375 4.075 1.00 0.00 C ATOM 0 H ALA A 12 -3.096 0.177 1.774 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.828 -1.051 2.529 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.037 -0.177 4.490 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.287 0.114 4.620 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.379 1.445 4.169 1.00 0.00 H new ATOM 162 N CYS A 13 -6.204 0.301 0.528 1.00 0.00 N ATOM 163 CA CYS A 13 -7.314 0.606 -0.345 1.00 0.00 C ATOM 164 C CYS A 13 -7.954 -0.693 -0.862 1.00 0.00 C ATOM 165 O CYS A 13 -7.274 -1.555 -1.421 1.00 0.00 O ATOM 166 CB CYS A 13 -6.761 1.439 -1.509 1.00 0.00 C ATOM 167 SG CYS A 13 -8.009 2.086 -2.659 1.00 0.00 S ATOM 0 H CYS A 13 -5.346 0.053 0.036 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.086 1.162 0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.198 2.278 -1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.056 0.826 -2.070 1.00 0.00 H new ATOM 172 N MET A 14 -9.264 -0.821 -0.653 1.00 0.00 N ATOM 173 CA MET A 14 -10.040 -1.998 -1.059 1.00 0.00 C ATOM 174 C MET A 14 -11.300 -1.523 -1.781 1.00 0.00 C ATOM 175 O MET A 14 -11.990 -0.646 -1.270 1.00 0.00 O ATOM 176 CB MET A 14 -10.446 -2.789 0.193 1.00 0.00 C ATOM 177 CG MET A 14 -9.336 -3.586 0.854 1.00 0.00 C ATOM 178 SD MET A 14 -8.020 -4.109 -0.269 1.00 0.00 S ATOM 179 CE MET A 14 -6.702 -4.456 0.893 1.00 0.00 C ATOM 0 H MET A 14 -9.825 -0.104 -0.192 1.00 0.00 H new ATOM 0 HA MET A 14 -9.446 -2.633 -1.716 1.00 0.00 H new ATOM 0 HB2 MET A 14 -10.854 -2.092 0.925 1.00 0.00 H new ATOM 0 HB3 MET A 14 -11.250 -3.474 -0.077 1.00 0.00 H new ATOM 0 HG2 MET A 14 -8.899 -2.985 1.651 1.00 0.00 H new ATOM 0 HG3 MET A 14 -9.769 -4.470 1.323 1.00 0.00 H new ATOM 0 HE1 MET A 14 -5.818 -4.791 0.351 1.00 0.00 H new ATOM 0 HE2 MET A 14 -6.463 -3.552 1.453 1.00 0.00 H new ATOM 0 HE3 MET A 14 -7.022 -5.237 1.583 1.00 0.00 H new ATOM 189 N ALA A 15 -11.583 -2.029 -2.982 1.00 0.00 N ATOM 190 CA ALA A 15 -12.743 -1.535 -3.725 1.00 0.00 C ATOM 191 C ALA A 15 -14.036 -1.463 -2.891 1.00 0.00 C ATOM 192 O ALA A 15 -14.764 -0.470 -2.944 1.00 0.00 O ATOM 193 CB ALA A 15 -13.008 -2.364 -4.972 1.00 0.00 C ATOM 0 H ALA A 15 -11.044 -2.758 -3.450 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.474 -0.516 -4.004 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.877 -1.966 -5.496 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -12.138 -2.323 -5.628 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.199 -3.399 -4.687 1.00 0.00 H new ATOM 199 N SER A 16 -14.335 -2.546 -2.160 1.00 0.00 N ATOM 200 CA SER A 16 -15.560 -2.646 -1.356 1.00 0.00 C ATOM 201 C SER A 16 -15.668 -1.539 -0.318 1.00 0.00 C ATOM 202 O SER A 16 -16.753 -1.028 -0.040 1.00 0.00 O ATOM 203 CB SER A 16 -15.599 -4.003 -0.651 1.00 0.00 C ATOM 204 OG SER A 16 -14.492 -4.157 0.220 1.00 0.00 O ATOM 0 H SER A 16 -13.739 -3.372 -2.110 1.00 0.00 H new ATOM 0 HA SER A 16 -16.404 -2.541 -2.038 1.00 0.00 H new ATOM 0 HB2 SER A 16 -16.526 -4.096 -0.086 1.00 0.00 H new ATOM 0 HB3 SER A 16 -15.596 -4.802 -1.393 1.00 0.00 H new ATOM 0 HG SER A 16 -14.541 -5.031 0.660 1.00 0.00 H new ATOM 210 N CYS A 17 -14.533 -1.171 0.233 1.00 0.00 N ATOM 211 CA CYS A 17 -14.428 -0.141 1.210 1.00 0.00 C ATOM 212 C CYS A 17 -13.916 1.144 0.599 1.00 0.00 C ATOM 213 O CYS A 17 -13.868 2.173 1.271 1.00 0.00 O ATOM 214 CB CYS A 17 -13.535 -0.552 2.393 1.00 0.00 C ATOM 215 SG CYS A 17 -13.389 0.740 3.674 1.00 0.00 S ATOM 0 H CYS A 17 -13.638 -1.601 -0.002 1.00 0.00 H new ATOM 0 HA CYS A 17 -15.435 0.027 1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -13.938 -1.458 2.845 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -12.541 -0.797 2.020 1.00 0.00 H new ATOM 220 N ALA A 18 -13.554 1.116 -0.670 1.00 0.00 N ATOM 221 CA ALA A 18 -13.075 2.307 -1.298 1.00 0.00 C ATOM 222 C ALA A 18 -14.252 3.187 -1.651 1.00 0.00 C ATOM 223 O ALA A 18 -15.372 2.703 -1.821 1.00 0.00 O ATOM 224 CB ALA A 18 -12.203 2.004 -2.504 1.00 0.00 C ATOM 0 H ALA A 18 -13.586 0.290 -1.268 1.00 0.00 H new ATOM 0 HA ALA A 18 -12.433 2.843 -0.599 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.861 2.938 -2.950 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.341 1.415 -2.191 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -12.780 1.441 -3.238 1.00 0.00 H new ATOM 230 N PRO A 19 -14.031 4.497 -1.727 1.00 0.00 N ATOM 231 CA PRO A 19 -12.721 5.128 -1.534 1.00 0.00 C ATOM 232 C PRO A 19 -12.499 5.673 -0.127 1.00 0.00 C ATOM 233 O PRO A 19 -11.664 6.552 0.089 1.00 0.00 O ATOM 234 CB PRO A 19 -12.854 6.300 -2.474 1.00 0.00 C ATOM 235 CG PRO A 19 -14.245 6.753 -2.187 1.00 0.00 C ATOM 236 CD PRO A 19 -15.049 5.494 -2.055 1.00 0.00 C ATOM 0 HA PRO A 19 -11.897 4.434 -1.699 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -12.118 7.077 -2.267 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -12.724 6.007 -3.516 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -14.286 7.344 -1.272 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -14.628 7.382 -2.990 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -15.803 5.575 -1.273 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -15.573 5.249 -2.979 1.00 0.00 H new ATOM 244 N GLN A 20 -13.100 5.048 0.843 1.00 0.00 N ATOM 245 CA GLN A 20 -12.852 5.435 2.221 1.00 0.00 C ATOM 246 C GLN A 20 -11.625 4.731 2.782 1.00 0.00 C ATOM 247 O GLN A 20 -10.762 5.395 3.356 1.00 0.00 O ATOM 248 CB GLN A 20 -14.087 5.247 3.067 1.00 0.00 C ATOM 249 CG GLN A 20 -15.232 6.062 2.569 1.00 0.00 C ATOM 250 CD GLN A 20 -16.288 5.217 1.875 1.00 0.00 C ATOM 251 OE1 GLN A 20 -16.111 4.009 1.720 1.00 0.00 O ATOM 252 NE2 GLN A 20 -17.397 5.823 1.444 1.00 0.00 N ATOM 0 H GLN A 20 -13.758 4.278 0.720 1.00 0.00 H new ATOM 0 HA GLN A 20 -12.624 6.501 2.245 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -14.366 4.193 3.072 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -13.866 5.523 4.098 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -15.687 6.593 3.405 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -14.862 6.817 1.876 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -17.518 6.826 1.586 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -18.123 5.283 0.973 1.00 0.00 H new ATOM 261 N CYS A 21 -11.491 3.440 2.602 1.00 0.00 N ATOM 262 CA CYS A 21 -10.290 2.781 3.092 1.00 0.00 C ATOM 263 C CYS A 21 -9.051 3.252 2.292 1.00 0.00 C ATOM 264 O CYS A 21 -7.926 2.836 2.562 1.00 0.00 O ATOM 265 CB CYS A 21 -10.436 1.257 3.045 1.00 0.00 C ATOM 266 SG CYS A 21 -11.490 0.555 4.362 1.00 0.00 S ATOM 0 H CYS A 21 -12.169 2.836 2.137 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.148 3.062 4.136 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.849 0.974 2.077 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.445 0.808 3.112 1.00 0.00 H new ATOM 271 N CYS A 22 -9.284 4.141 1.312 1.00 0.00 N ATOM 272 CA CYS A 22 -8.257 4.715 0.447 1.00 0.00 C ATOM 273 C CYS A 22 -8.171 6.202 0.798 1.00 0.00 C ATOM 274 O CYS A 22 -7.648 7.020 0.042 1.00 0.00 O ATOM 275 CB CYS A 22 -8.637 4.579 -1.006 1.00 0.00 C ATOM 276 SG CYS A 22 -9.353 2.958 -1.425 1.00 0.00 S ATOM 0 H CYS A 22 -10.220 4.485 1.099 1.00 0.00 H new ATOM 0 HA CYS A 22 -7.308 4.200 0.597 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.354 5.360 -1.260 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -7.753 4.746 -1.621 1.00 0.00 H new ATOM 281 N GLY A 23 -8.685 6.503 1.986 1.00 0.00 N ATOM 282 CA GLY A 23 -8.688 7.854 2.527 1.00 0.00 C ATOM 283 C GLY A 23 -9.557 8.822 1.746 1.00 0.00 C ATOM 284 O GLY A 23 -10.370 9.543 2.325 1.00 0.00 O ATOM 0 H GLY A 23 -9.113 5.812 2.602 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.034 7.821 3.560 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.665 8.231 2.545 1.00 0.00 H new ATOM 288 N ARG A 24 -9.385 8.837 0.436 1.00 0.00 N ATOM 289 CA ARG A 24 -10.156 9.722 -0.434 1.00 0.00 C ATOM 290 C ARG A 24 -10.721 8.954 -1.626 1.00 0.00 C ATOM 291 O ARG A 24 -10.031 8.039 -2.120 1.00 0.00 O ATOM 292 CB ARG A 24 -9.290 10.906 -0.907 1.00 0.00 C ATOM 293 CG ARG A 24 -8.755 10.777 -2.332 1.00 0.00 C ATOM 294 CD ARG A 24 -7.947 12.000 -2.734 1.00 0.00 C ATOM 295 NE ARG A 24 -6.570 11.931 -2.249 1.00 0.00 N ATOM 296 CZ ARG A 24 -5.651 12.861 -2.492 1.00 0.00 C ATOM 297 NH1 ARG A 24 -5.957 13.934 -3.212 1.00 0.00 N ATOM 298 NH2 ARG A 24 -4.422 12.719 -2.015 1.00 0.00 N ATOM 299 OXT ARG A 24 -11.850 9.276 -2.054 1.00 0.00 O ATOM 0 H ARG A 24 -8.716 8.245 -0.055 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.994 10.119 0.139 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.879 11.820 -0.836 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.447 11.017 -0.225 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.132 9.886 -2.409 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.587 10.645 -3.024 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.944 12.092 -3.820 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.426 12.896 -2.340 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.298 11.122 -1.691 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.901 14.048 -3.582 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.248 14.644 -3.395 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.182 11.897 -1.462 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.717 13.432 -2.201 1.00 0.00 H new TER 313 ARG A 24