USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 249 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 GLU N :NH3+ -175:sc= -0.124 (180deg=-0.181) USER MOD Single : A 3 SER OG : rot 78:sc= -0.204 USER MOD Single : A 8 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00966) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -12.7! C(o=-13!,f=-18!) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.183 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -170:sc= -4.99! USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.394 K(o=-0.39,f=-3.2!) USER MOD Single : A 36 GLN : amide:sc= -3.5! C(o=-3.5!,f=-8.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 19.097 9.379 7.736 1.00 0.00 N ATOM 2 CA GLU A 1 19.966 9.896 6.639 1.00 0.00 C ATOM 3 C GLU A 1 20.117 8.840 5.541 1.00 0.00 C ATOM 4 O GLU A 1 20.598 9.119 4.461 1.00 0.00 O ATOM 5 CB GLU A 1 21.315 10.178 7.303 1.00 0.00 C ATOM 6 CG GLU A 1 21.297 11.575 7.927 1.00 0.00 C ATOM 7 CD GLU A 1 21.864 12.587 6.929 1.00 0.00 C ATOM 8 OE1 GLU A 1 21.137 12.971 6.028 1.00 0.00 O ATOM 9 OE2 GLU A 1 23.015 12.959 7.083 1.00 0.00 O ATOM 0 H1 GLU A 1 18.933 10.133 8.433 1.00 0.00 H new ATOM 0 H2 GLU A 1 18.186 9.069 7.341 1.00 0.00 H new ATOM 0 H3 GLU A 1 19.565 8.574 8.200 1.00 0.00 H new ATOM 0 HA GLU A 1 19.550 10.786 6.167 1.00 0.00 H new ATOM 0 HB2 GLU A 1 21.519 9.429 8.068 1.00 0.00 H new ATOM 0 HB3 GLU A 1 22.116 10.108 6.567 1.00 0.00 H new ATOM 0 HG2 GLU A 1 20.278 11.850 8.201 1.00 0.00 H new ATOM 0 HG3 GLU A 1 21.886 11.583 8.844 1.00 0.00 H new ATOM 18 N ILE A 2 19.711 7.629 5.809 1.00 0.00 N ATOM 19 CA ILE A 2 19.834 6.558 4.778 1.00 0.00 C ATOM 20 C ILE A 2 18.499 5.857 4.569 1.00 0.00 C ATOM 21 O ILE A 2 17.570 6.002 5.338 1.00 0.00 O ATOM 22 CB ILE A 2 20.831 5.555 5.350 1.00 0.00 C ATOM 23 CG1 ILE A 2 22.252 6.112 5.244 1.00 0.00 C ATOM 24 CG2 ILE A 2 20.733 4.232 4.583 1.00 0.00 C ATOM 25 CD1 ILE A 2 23.256 5.044 5.684 1.00 0.00 C ATOM 0 H ILE A 2 19.300 7.335 6.695 1.00 0.00 H new ATOM 0 HA ILE A 2 20.150 6.971 3.820 1.00 0.00 H new ATOM 0 HB ILE A 2 20.596 5.379 6.400 1.00 0.00 H new ATOM 0 HG12 ILE A 2 22.458 6.418 4.218 1.00 0.00 H new ATOM 0 HG13 ILE A 2 22.353 7.000 5.868 1.00 0.00 H new ATOM 0 HG21 ILE A 2 21.447 3.519 4.995 1.00 0.00 H new ATOM 0 HG22 ILE A 2 19.724 3.831 4.677 1.00 0.00 H new ATOM 0 HG23 ILE A 2 20.958 4.404 3.531 1.00 0.00 H new ATOM 0 HD11 ILE A 2 24.268 5.442 5.608 1.00 0.00 H new ATOM 0 HD12 ILE A 2 23.055 4.759 6.717 1.00 0.00 H new ATOM 0 HD13 ILE A 2 23.161 4.169 5.041 1.00 0.00 H new ATOM 37 N SER A 3 18.424 5.066 3.545 1.00 0.00 N ATOM 38 CA SER A 3 17.181 4.302 3.282 1.00 0.00 C ATOM 39 C SER A 3 17.351 3.406 2.053 1.00 0.00 C ATOM 40 O SER A 3 18.091 3.715 1.140 1.00 0.00 O ATOM 41 CB SER A 3 16.096 5.351 3.045 1.00 0.00 C ATOM 42 OG SER A 3 15.506 5.704 4.289 1.00 0.00 O ATOM 0 H SER A 3 19.176 4.914 2.873 1.00 0.00 H new ATOM 0 HA SER A 3 16.926 3.645 4.114 1.00 0.00 H new ATOM 0 HB2 SER A 3 16.524 6.233 2.569 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.337 4.960 2.367 1.00 0.00 H new ATOM 0 HG SER A 3 16.099 6.319 4.769 1.00 0.00 H new ATOM 48 N CYS A 4 16.661 2.301 2.026 1.00 0.00 N ATOM 49 CA CYS A 4 16.761 1.374 0.860 1.00 0.00 C ATOM 50 C CYS A 4 16.112 0.039 1.200 1.00 0.00 C ATOM 51 O CYS A 4 15.874 -0.271 2.348 1.00 0.00 O ATOM 52 CB CYS A 4 18.254 1.174 0.585 1.00 0.00 C ATOM 53 SG CYS A 4 19.182 1.076 2.140 1.00 0.00 S ATOM 0 H CYS A 4 16.028 1.996 2.765 1.00 0.00 H new ATOM 0 HA CYS A 4 16.251 1.783 -0.012 1.00 0.00 H new ATOM 0 HB2 CYS A 4 18.404 0.262 0.008 1.00 0.00 H new ATOM 0 HB3 CYS A 4 18.632 1.999 -0.019 1.00 0.00 H new ATOM 58 N GLU A 5 15.838 -0.756 0.210 1.00 0.00 N ATOM 59 CA GLU A 5 15.210 -2.081 0.475 1.00 0.00 C ATOM 60 C GLU A 5 15.972 -2.792 1.595 1.00 0.00 C ATOM 61 O GLU A 5 17.039 -3.328 1.372 1.00 0.00 O ATOM 62 CB GLU A 5 15.336 -2.855 -0.837 1.00 0.00 C ATOM 63 CG GLU A 5 13.968 -3.407 -1.238 1.00 0.00 C ATOM 64 CD GLU A 5 13.380 -2.550 -2.361 1.00 0.00 C ATOM 65 OE1 GLU A 5 14.152 -2.031 -3.149 1.00 0.00 O ATOM 66 OE2 GLU A 5 12.167 -2.427 -2.412 1.00 0.00 O ATOM 0 H GLU A 5 16.020 -0.549 -0.772 1.00 0.00 H new ATOM 0 HA GLU A 5 14.170 -1.996 0.791 1.00 0.00 H new ATOM 0 HB2 GLU A 5 15.720 -2.202 -1.621 1.00 0.00 H new ATOM 0 HB3 GLU A 5 16.050 -3.671 -0.723 1.00 0.00 H new ATOM 0 HG2 GLU A 5 14.064 -4.441 -1.568 1.00 0.00 H new ATOM 0 HG3 GLU A 5 13.298 -3.408 -0.378 1.00 0.00 H new ATOM 73 N PRO A 6 15.405 -2.764 2.771 1.00 0.00 N ATOM 74 CA PRO A 6 16.054 -3.404 3.939 1.00 0.00 C ATOM 75 C PRO A 6 16.176 -4.915 3.740 1.00 0.00 C ATOM 76 O PRO A 6 15.202 -5.607 3.519 1.00 0.00 O ATOM 77 CB PRO A 6 15.135 -3.053 5.104 1.00 0.00 C ATOM 78 CG PRO A 6 13.813 -2.774 4.473 1.00 0.00 C ATOM 79 CD PRO A 6 14.111 -2.167 3.127 1.00 0.00 C ATOM 0 HA PRO A 6 17.074 -3.058 4.103 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.068 -3.875 5.817 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.503 -2.185 5.651 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.231 -3.689 4.367 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.225 -2.091 5.086 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.340 -2.410 2.396 1.00 0.00 H new ATOM 0 HD3 PRO A 6 14.169 -1.080 3.179 1.00 0.00 H new ATOM 87 N GLY A 7 17.369 -5.425 3.819 1.00 0.00 N ATOM 88 CA GLY A 7 17.573 -6.890 3.641 1.00 0.00 C ATOM 89 C GLY A 7 18.304 -7.151 2.324 1.00 0.00 C ATOM 90 O GLY A 7 18.833 -8.221 2.101 1.00 0.00 O ATOM 0 H GLY A 7 18.218 -4.889 4.000 1.00 0.00 H new ATOM 0 HA2 GLY A 7 18.150 -7.291 4.474 1.00 0.00 H new ATOM 0 HA3 GLY A 7 16.612 -7.404 3.643 1.00 0.00 H new ATOM 94 N LYS A 8 18.338 -6.184 1.449 1.00 0.00 N ATOM 95 CA LYS A 8 19.036 -6.388 0.149 1.00 0.00 C ATOM 96 C LYS A 8 20.372 -5.642 0.128 1.00 0.00 C ATOM 97 O LYS A 8 20.706 -4.897 1.032 1.00 0.00 O ATOM 98 CB LYS A 8 18.096 -5.814 -0.912 1.00 0.00 C ATOM 99 CG LYS A 8 16.660 -6.257 -0.623 1.00 0.00 C ATOM 100 CD LYS A 8 16.534 -7.763 -0.856 1.00 0.00 C ATOM 101 CE LYS A 8 15.683 -8.019 -2.102 1.00 0.00 C ATOM 102 NZ LYS A 8 16.659 -8.112 -3.222 1.00 0.00 N ATOM 0 H LYS A 8 17.914 -5.265 1.577 1.00 0.00 H new ATOM 0 HA LYS A 8 19.257 -7.441 -0.025 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.157 -4.726 -0.916 1.00 0.00 H new ATOM 0 HB3 LYS A 8 18.399 -6.154 -1.902 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.393 -6.014 0.405 1.00 0.00 H new ATOM 0 HG3 LYS A 8 15.965 -5.719 -1.268 1.00 0.00 H new ATOM 0 HD2 LYS A 8 17.522 -8.206 -0.981 1.00 0.00 H new ATOM 0 HD3 LYS A 8 16.078 -8.239 0.012 1.00 0.00 H new ATOM 0 HE2 LYS A 8 15.106 -8.939 -2.004 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.970 -7.211 -2.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 16.155 -8.337 -4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 17.153 -7.203 -3.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 17.351 -8.861 -3.018 1.00 0.00 H new ATOM 116 N THR A 9 21.135 -5.834 -0.911 1.00 0.00 N ATOM 117 CA THR A 9 22.447 -5.140 -1.010 1.00 0.00 C ATOM 118 C THR A 9 22.358 -4.011 -2.035 1.00 0.00 C ATOM 119 O THR A 9 21.474 -3.987 -2.868 1.00 0.00 O ATOM 120 CB THR A 9 23.434 -6.213 -1.471 1.00 0.00 C ATOM 121 OG1 THR A 9 23.113 -7.449 -0.848 1.00 0.00 O ATOM 122 CG2 THR A 9 24.856 -5.800 -1.085 1.00 0.00 C ATOM 0 H THR A 9 20.906 -6.443 -1.697 1.00 0.00 H new ATOM 0 HA THR A 9 22.754 -4.692 -0.065 1.00 0.00 H new ATOM 0 HB THR A 9 23.371 -6.324 -2.553 1.00 0.00 H new ATOM 0 HG1 THR A 9 23.744 -8.138 -1.144 1.00 0.00 H new ATOM 0 HG21 THR A 9 25.559 -6.565 -1.414 1.00 0.00 H new ATOM 0 HG22 THR A 9 25.102 -4.852 -1.563 1.00 0.00 H new ATOM 0 HG23 THR A 9 24.921 -5.688 -0.003 1.00 0.00 H new ATOM 130 N PHE A 10 23.264 -3.075 -1.987 1.00 0.00 N ATOM 131 CA PHE A 10 23.217 -1.962 -2.962 1.00 0.00 C ATOM 132 C PHE A 10 24.576 -1.281 -3.045 1.00 0.00 C ATOM 133 O PHE A 10 25.567 -1.796 -2.570 1.00 0.00 O ATOM 134 CB PHE A 10 22.109 -1.006 -2.477 1.00 0.00 C ATOM 135 CG PHE A 10 22.372 -0.435 -1.088 1.00 0.00 C ATOM 136 CD1 PHE A 10 22.761 -1.251 -0.006 1.00 0.00 C ATOM 137 CD2 PHE A 10 22.187 0.939 -0.879 1.00 0.00 C ATOM 138 CE1 PHE A 10 22.969 -0.686 1.257 1.00 0.00 C ATOM 139 CE2 PHE A 10 22.393 1.494 0.389 1.00 0.00 C ATOM 140 CZ PHE A 10 22.787 0.684 1.455 1.00 0.00 C ATOM 0 H PHE A 10 24.031 -3.036 -1.315 1.00 0.00 H new ATOM 0 HA PHE A 10 22.991 -2.308 -3.970 1.00 0.00 H new ATOM 0 HB2 PHE A 10 22.010 -0.185 -3.187 1.00 0.00 H new ATOM 0 HB3 PHE A 10 21.157 -1.537 -2.470 1.00 0.00 H new ATOM 0 HD1 PHE A 10 22.898 -2.312 -0.152 1.00 0.00 H new ATOM 0 HD2 PHE A 10 21.884 1.572 -1.700 1.00 0.00 H new ATOM 0 HE1 PHE A 10 23.272 -1.313 2.083 1.00 0.00 H new ATOM 0 HE2 PHE A 10 22.247 2.553 0.543 1.00 0.00 H new ATOM 0 HZ PHE A 10 22.951 1.116 2.431 1.00 0.00 H new ATOM 150 N LYS A 11 24.643 -0.147 -3.672 1.00 0.00 N ATOM 151 CA LYS A 11 25.958 0.542 -3.810 1.00 0.00 C ATOM 152 C LYS A 11 26.108 1.650 -2.763 1.00 0.00 C ATOM 153 O LYS A 11 26.810 1.498 -1.784 1.00 0.00 O ATOM 154 CB LYS A 11 25.946 1.135 -5.219 1.00 0.00 C ATOM 155 CG LYS A 11 27.271 1.855 -5.482 1.00 0.00 C ATOM 156 CD LYS A 11 27.784 1.489 -6.875 1.00 0.00 C ATOM 157 CE LYS A 11 29.061 0.656 -6.746 1.00 0.00 C ATOM 158 NZ LYS A 11 28.598 -0.760 -6.740 1.00 0.00 N ATOM 0 H LYS A 11 23.850 0.335 -4.095 1.00 0.00 H new ATOM 0 HA LYS A 11 26.793 -0.142 -3.657 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.796 0.346 -5.956 1.00 0.00 H new ATOM 0 HB3 LYS A 11 25.114 1.832 -5.325 1.00 0.00 H new ATOM 0 HG2 LYS A 11 27.132 2.933 -5.406 1.00 0.00 H new ATOM 0 HG3 LYS A 11 28.006 1.574 -4.727 1.00 0.00 H new ATOM 0 HD2 LYS A 11 27.024 0.927 -7.418 1.00 0.00 H new ATOM 0 HD3 LYS A 11 27.984 2.393 -7.450 1.00 0.00 H new ATOM 0 HE2 LYS A 11 29.741 0.845 -7.576 1.00 0.00 H new ATOM 0 HE3 LYS A 11 29.600 0.899 -5.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 29.419 -1.393 -6.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 27.957 -0.912 -5.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 28.094 -0.964 -7.627 1.00 0.00 H new ATOM 172 N ASP A 12 25.467 2.768 -2.969 1.00 0.00 N ATOM 173 CA ASP A 12 25.592 3.884 -1.988 1.00 0.00 C ATOM 174 C ASP A 12 27.067 4.264 -1.835 1.00 0.00 C ATOM 175 O ASP A 12 27.947 3.535 -2.249 1.00 0.00 O ATOM 176 CB ASP A 12 25.037 3.328 -0.678 1.00 0.00 C ATOM 177 CG ASP A 12 24.421 4.465 0.139 1.00 0.00 C ATOM 178 OD1 ASP A 12 24.556 5.605 -0.275 1.00 0.00 O ATOM 179 OD2 ASP A 12 23.826 4.177 1.164 1.00 0.00 O ATOM 0 H ASP A 12 24.865 2.957 -3.770 1.00 0.00 H new ATOM 0 HA ASP A 12 25.056 4.781 -2.299 1.00 0.00 H new ATOM 0 HB2 ASP A 12 24.286 2.565 -0.884 1.00 0.00 H new ATOM 0 HB3 ASP A 12 25.832 2.847 -0.109 1.00 0.00 H new ATOM 184 N LYS A 13 27.351 5.396 -1.252 1.00 0.00 N ATOM 185 CA LYS A 13 28.776 5.805 -1.091 1.00 0.00 C ATOM 186 C LYS A 13 29.534 5.549 -2.397 1.00 0.00 C ATOM 187 O LYS A 13 28.980 5.654 -3.473 1.00 0.00 O ATOM 188 CB LYS A 13 29.320 4.919 0.031 1.00 0.00 C ATOM 189 CG LYS A 13 28.475 5.115 1.291 1.00 0.00 C ATOM 190 CD LYS A 13 29.089 6.222 2.150 1.00 0.00 C ATOM 191 CE LYS A 13 28.425 7.558 1.811 1.00 0.00 C ATOM 192 NZ LYS A 13 27.973 8.107 3.120 1.00 0.00 N ATOM 0 H LYS A 13 26.663 6.052 -0.882 1.00 0.00 H new ATOM 0 HA LYS A 13 28.885 6.864 -0.855 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.299 3.873 -0.275 1.00 0.00 H new ATOM 0 HB3 LYS A 13 30.361 5.171 0.235 1.00 0.00 H new ATOM 0 HG2 LYS A 13 27.452 5.376 1.019 1.00 0.00 H new ATOM 0 HG3 LYS A 13 28.427 4.185 1.858 1.00 0.00 H new ATOM 0 HD2 LYS A 13 28.953 5.994 3.207 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.163 6.282 1.972 1.00 0.00 H new ATOM 0 HE2 LYS A 13 29.126 8.234 1.320 1.00 0.00 H new ATOM 0 HE3 LYS A 13 27.585 7.420 1.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 27.507 9.024 2.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 27.302 7.446 3.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 28.794 8.235 3.745 1.00 0.00 H new ATOM 206 N CYS A 14 30.794 5.215 -2.318 1.00 0.00 N ATOM 207 CA CYS A 14 31.564 4.957 -3.566 1.00 0.00 C ATOM 208 C CYS A 14 32.037 3.500 -3.616 1.00 0.00 C ATOM 209 O CYS A 14 32.812 3.124 -4.473 1.00 0.00 O ATOM 210 CB CYS A 14 32.760 5.906 -3.504 1.00 0.00 C ATOM 211 SG CYS A 14 33.852 5.423 -2.145 1.00 0.00 S ATOM 0 H CYS A 14 31.319 5.111 -1.450 1.00 0.00 H new ATOM 0 HA CYS A 14 30.959 5.122 -4.458 1.00 0.00 H new ATOM 0 HB2 CYS A 14 33.305 5.882 -4.448 1.00 0.00 H new ATOM 0 HB3 CYS A 14 32.417 6.931 -3.361 1.00 0.00 H new ATOM 216 N ASN A 15 31.579 2.670 -2.713 1.00 0.00 N ATOM 217 CA ASN A 15 32.011 1.250 -2.737 1.00 0.00 C ATOM 218 C ASN A 15 30.785 0.337 -2.792 1.00 0.00 C ATOM 219 O ASN A 15 30.027 0.383 -3.741 1.00 0.00 O ATOM 220 CB ASN A 15 32.822 1.064 -1.455 1.00 0.00 C ATOM 221 CG ASN A 15 34.252 1.530 -1.727 1.00 0.00 C ATOM 222 OD1 ASN A 15 34.926 0.983 -2.577 1.00 0.00 O ATOM 223 ND2 ASN A 15 34.744 2.532 -1.054 1.00 0.00 N ATOM 0 H ASN A 15 30.929 2.917 -1.967 1.00 0.00 H new ATOM 0 HA ASN A 15 32.611 0.996 -3.611 1.00 0.00 H new ATOM 0 HB2 ASN A 15 32.383 1.639 -0.640 1.00 0.00 H new ATOM 0 HB3 ASN A 15 32.814 0.018 -1.148 1.00 0.00 H new ATOM 0 HD21 ASN A 15 35.693 2.855 -1.241 1.00 0.00 H new ATOM 0 HD22 ASN A 15 34.180 2.993 -0.340 1.00 0.00 H new ATOM 230 N THR A 16 30.560 -0.490 -1.809 1.00 0.00 N ATOM 231 CA THR A 16 29.352 -1.371 -1.887 1.00 0.00 C ATOM 232 C THR A 16 28.714 -1.566 -0.521 1.00 0.00 C ATOM 233 O THR A 16 29.370 -1.922 0.437 1.00 0.00 O ATOM 234 CB THR A 16 29.833 -2.701 -2.442 1.00 0.00 C ATOM 235 OG1 THR A 16 31.230 -2.639 -2.702 1.00 0.00 O ATOM 236 CG2 THR A 16 29.074 -2.999 -3.736 1.00 0.00 C ATOM 0 H THR A 16 31.139 -0.596 -0.976 1.00 0.00 H new ATOM 0 HA THR A 16 28.589 -0.921 -2.522 1.00 0.00 H new ATOM 0 HB THR A 16 29.648 -3.493 -1.716 1.00 0.00 H new ATOM 0 HG1 THR A 16 31.535 -3.500 -3.058 1.00 0.00 H new ATOM 0 HG21 THR A 16 29.411 -3.952 -4.144 1.00 0.00 H new ATOM 0 HG22 THR A 16 28.005 -3.051 -3.527 1.00 0.00 H new ATOM 0 HG23 THR A 16 29.264 -2.207 -4.460 1.00 0.00 H new ATOM 244 N CYS A 17 27.437 -1.339 -0.425 1.00 0.00 N ATOM 245 CA CYS A 17 26.750 -1.500 0.887 1.00 0.00 C ATOM 246 C CYS A 17 25.823 -2.717 0.917 1.00 0.00 C ATOM 247 O CYS A 17 25.655 -3.432 -0.051 1.00 0.00 O ATOM 248 CB CYS A 17 25.925 -0.237 1.081 1.00 0.00 C ATOM 249 SG CYS A 17 26.999 1.209 1.344 1.00 0.00 S ATOM 0 H CYS A 17 26.837 -1.049 -1.197 1.00 0.00 H new ATOM 0 HA CYS A 17 27.488 -1.654 1.675 1.00 0.00 H new ATOM 0 HB2 CYS A 17 25.295 -0.072 0.207 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.260 -0.361 1.935 1.00 0.00 H new ATOM 254 N ARG A 18 25.206 -2.917 2.048 1.00 0.00 N ATOM 255 CA ARG A 18 24.247 -4.038 2.241 1.00 0.00 C ATOM 256 C ARG A 18 23.092 -3.490 3.075 1.00 0.00 C ATOM 257 O ARG A 18 23.147 -3.470 4.294 1.00 0.00 O ATOM 258 CB ARG A 18 25.017 -5.111 3.012 1.00 0.00 C ATOM 259 CG ARG A 18 24.068 -6.254 3.379 1.00 0.00 C ATOM 260 CD ARG A 18 24.317 -6.683 4.826 1.00 0.00 C ATOM 261 NE ARG A 18 23.174 -7.576 5.164 1.00 0.00 N ATOM 262 CZ ARG A 18 23.397 -8.803 5.551 1.00 0.00 C ATOM 263 NH1 ARG A 18 24.327 -9.510 4.971 1.00 0.00 N ATOM 264 NH2 ARG A 18 22.689 -9.321 6.517 1.00 0.00 N ATOM 0 H ARG A 18 25.332 -2.330 2.872 1.00 0.00 H new ATOM 0 HA ARG A 18 23.853 -4.452 1.313 1.00 0.00 H new ATOM 0 HB2 ARG A 18 25.841 -5.488 2.407 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.454 -4.683 3.914 1.00 0.00 H new ATOM 0 HG2 ARG A 18 23.033 -5.934 3.257 1.00 0.00 H new ATOM 0 HG3 ARG A 18 24.222 -7.098 2.707 1.00 0.00 H new ATOM 0 HD2 ARG A 18 25.269 -7.205 4.925 1.00 0.00 H new ATOM 0 HD3 ARG A 18 24.355 -5.821 5.492 1.00 0.00 H new ATOM 0 HE ARG A 18 22.217 -7.229 5.093 1.00 0.00 H new ATOM 0 HH11 ARG A 18 24.880 -9.104 4.216 1.00 0.00 H new ATOM 0 HH12 ARG A 18 24.502 -10.469 5.273 1.00 0.00 H new ATOM 0 HH21 ARG A 18 21.962 -8.767 6.970 1.00 0.00 H new ATOM 0 HH22 ARG A 18 22.863 -10.279 6.819 1.00 0.00 H new ATOM 278 N CYS A 19 22.076 -2.981 2.430 1.00 0.00 N ATOM 279 CA CYS A 19 20.947 -2.364 3.179 1.00 0.00 C ATOM 280 C CYS A 19 20.256 -3.388 4.056 1.00 0.00 C ATOM 281 O CYS A 19 20.107 -4.535 3.687 1.00 0.00 O ATOM 282 CB CYS A 19 20.006 -1.835 2.102 1.00 0.00 C ATOM 283 SG CYS A 19 18.758 -0.763 2.861 1.00 0.00 S ATOM 0 H CYS A 19 21.981 -2.967 1.415 1.00 0.00 H new ATOM 0 HA CYS A 19 21.282 -1.573 3.850 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.570 -1.280 1.352 1.00 0.00 H new ATOM 0 HB3 CYS A 19 19.523 -2.665 1.587 1.00 0.00 H new ATOM 288 N GLY A 20 19.843 -2.987 5.228 1.00 0.00 N ATOM 289 CA GLY A 20 19.163 -3.961 6.120 1.00 0.00 C ATOM 290 C GLY A 20 19.121 -3.457 7.562 1.00 0.00 C ATOM 291 O GLY A 20 18.271 -3.852 8.335 1.00 0.00 O ATOM 0 H GLY A 20 19.946 -2.043 5.599 1.00 0.00 H new ATOM 0 HA2 GLY A 20 18.148 -4.136 5.764 1.00 0.00 H new ATOM 0 HA3 GLY A 20 19.684 -4.918 6.082 1.00 0.00 H new ATOM 295 N ALA A 21 20.033 -2.605 7.940 1.00 0.00 N ATOM 296 CA ALA A 21 20.039 -2.098 9.345 1.00 0.00 C ATOM 297 C ALA A 21 18.608 -1.816 9.819 1.00 0.00 C ATOM 298 O ALA A 21 18.172 -2.321 10.834 1.00 0.00 O ATOM 299 CB ALA A 21 20.860 -0.811 9.296 1.00 0.00 C ATOM 0 H ALA A 21 20.773 -2.238 7.341 1.00 0.00 H new ATOM 0 HA ALA A 21 20.460 -2.821 10.044 1.00 0.00 H new ATOM 0 HB1 ALA A 21 20.912 -0.375 10.293 1.00 0.00 H new ATOM 0 HB2 ALA A 21 21.867 -1.035 8.945 1.00 0.00 H new ATOM 0 HB3 ALA A 21 20.387 -0.104 8.615 1.00 0.00 H new ATOM 305 N ASP A 22 17.871 -1.019 9.092 1.00 0.00 N ATOM 306 CA ASP A 22 16.467 -0.716 9.504 1.00 0.00 C ATOM 307 C ASP A 22 15.780 0.145 8.440 1.00 0.00 C ATOM 308 O ASP A 22 15.302 1.227 8.719 1.00 0.00 O ATOM 309 CB ASP A 22 16.597 0.056 10.817 1.00 0.00 C ATOM 310 CG ASP A 22 15.522 -0.416 11.797 1.00 0.00 C ATOM 311 OD1 ASP A 22 14.436 0.138 11.768 1.00 0.00 O ATOM 312 OD2 ASP A 22 15.804 -1.326 12.561 1.00 0.00 O ATOM 0 H ASP A 22 18.179 -0.565 8.232 1.00 0.00 H new ATOM 0 HA ASP A 22 15.866 -1.618 9.620 1.00 0.00 H new ATOM 0 HB2 ASP A 22 17.587 -0.099 11.245 1.00 0.00 H new ATOM 0 HB3 ASP A 22 16.492 1.125 10.634 1.00 0.00 H new ATOM 317 N GLY A 23 15.734 -0.319 7.220 1.00 0.00 N ATOM 318 CA GLY A 23 15.088 0.480 6.138 1.00 0.00 C ATOM 319 C GLY A 23 15.661 1.899 6.143 1.00 0.00 C ATOM 320 O GLY A 23 15.072 2.818 5.611 1.00 0.00 O ATOM 0 H GLY A 23 16.116 -1.218 6.925 1.00 0.00 H new ATOM 0 HA2 GLY A 23 15.261 0.009 5.170 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.009 0.511 6.289 1.00 0.00 H new ATOM 324 N LYS A 24 16.810 2.081 6.741 1.00 0.00 N ATOM 325 CA LYS A 24 17.435 3.434 6.794 1.00 0.00 C ATOM 326 C LYS A 24 18.910 3.305 7.128 1.00 0.00 C ATOM 327 O LYS A 24 19.505 4.198 7.696 1.00 0.00 O ATOM 328 CB LYS A 24 16.699 4.179 7.911 1.00 0.00 C ATOM 329 CG LYS A 24 15.311 4.600 7.426 1.00 0.00 C ATOM 330 CD LYS A 24 14.749 5.678 8.353 1.00 0.00 C ATOM 331 CE LYS A 24 13.226 5.551 8.415 1.00 0.00 C ATOM 332 NZ LYS A 24 12.865 5.937 9.807 1.00 0.00 N ATOM 0 H LYS A 24 17.345 1.343 7.198 1.00 0.00 H new ATOM 0 HA LYS A 24 17.360 3.960 5.842 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.609 3.540 8.789 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.270 5.057 8.213 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.371 4.979 6.406 1.00 0.00 H new ATOM 0 HG3 LYS A 24 14.644 3.738 7.408 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.175 5.573 9.351 1.00 0.00 H new ATOM 0 HD3 LYS A 24 15.028 6.667 7.990 1.00 0.00 H new ATOM 0 HE2 LYS A 24 12.745 6.204 7.687 1.00 0.00 H new ATOM 0 HE3 LYS A 24 12.905 4.534 8.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.834 5.875 9.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.332 5.294 10.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.177 6.912 9.989 1.00 0.00 H new ATOM 346 N SER A 25 19.518 2.209 6.775 1.00 0.00 N ATOM 347 CA SER A 25 20.956 2.068 7.070 1.00 0.00 C ATOM 348 C SER A 25 21.486 0.779 6.453 1.00 0.00 C ATOM 349 O SER A 25 20.742 0.004 5.885 1.00 0.00 O ATOM 350 CB SER A 25 21.058 2.051 8.594 1.00 0.00 C ATOM 351 OG SER A 25 19.857 1.520 9.138 1.00 0.00 O ATOM 0 H SER A 25 19.083 1.418 6.301 1.00 0.00 H new ATOM 0 HA SER A 25 21.553 2.878 6.652 1.00 0.00 H new ATOM 0 HB2 SER A 25 21.910 1.448 8.906 1.00 0.00 H new ATOM 0 HB3 SER A 25 21.227 3.060 8.970 1.00 0.00 H new ATOM 0 HG SER A 25 19.851 1.652 10.109 1.00 0.00 H new ATOM 357 N ALA A 26 22.763 0.547 6.530 1.00 0.00 N ATOM 358 CA ALA A 26 23.310 -0.687 5.911 1.00 0.00 C ATOM 359 C ALA A 26 24.800 -0.840 6.200 1.00 0.00 C ATOM 360 O ALA A 26 25.512 0.131 6.361 1.00 0.00 O ATOM 361 CB ALA A 26 23.110 -0.460 4.421 1.00 0.00 C ATOM 0 H ALA A 26 23.445 1.151 6.989 1.00 0.00 H new ATOM 0 HA ALA A 26 22.824 -1.585 6.292 1.00 0.00 H new ATOM 0 HB1 ALA A 26 23.484 -1.322 3.868 1.00 0.00 H new ATOM 0 HB2 ALA A 26 22.048 -0.328 4.212 1.00 0.00 H new ATOM 0 HB3 ALA A 26 23.654 0.433 4.113 1.00 0.00 H new ATOM 367 N ALA A 27 25.294 -2.047 6.209 1.00 0.00 N ATOM 368 CA ALA A 27 26.757 -2.227 6.421 1.00 0.00 C ATOM 369 C ALA A 27 27.415 -2.122 5.059 1.00 0.00 C ATOM 370 O ALA A 27 26.890 -2.605 4.080 1.00 0.00 O ATOM 371 CB ALA A 27 26.950 -3.621 6.999 1.00 0.00 C ATOM 0 H ALA A 27 24.757 -2.905 6.081 1.00 0.00 H new ATOM 0 HA ALA A 27 27.187 -1.486 7.095 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.011 -3.799 7.172 1.00 0.00 H new ATOM 0 HB2 ALA A 27 26.410 -3.702 7.942 1.00 0.00 H new ATOM 0 HB3 ALA A 27 26.567 -4.362 6.297 1.00 0.00 H new ATOM 377 N CYS A 28 28.522 -1.469 4.954 1.00 0.00 N ATOM 378 CA CYS A 28 29.117 -1.326 3.606 1.00 0.00 C ATOM 379 C CYS A 28 30.545 -1.853 3.533 1.00 0.00 C ATOM 380 O CYS A 28 31.050 -2.478 4.446 1.00 0.00 O ATOM 381 CB CYS A 28 29.073 0.175 3.337 1.00 0.00 C ATOM 382 SG CYS A 28 28.880 0.493 1.562 1.00 0.00 S ATOM 0 H CYS A 28 29.035 -1.035 5.721 1.00 0.00 H new ATOM 0 HA CYS A 28 28.571 -1.910 2.865 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.246 0.625 3.886 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.988 0.643 3.699 1.00 0.00 H new ATOM 387 N THR A 29 31.193 -1.595 2.432 1.00 0.00 N ATOM 388 CA THR A 29 32.586 -2.055 2.241 1.00 0.00 C ATOM 389 C THR A 29 33.334 -0.975 1.471 1.00 0.00 C ATOM 390 O THR A 29 32.730 -0.119 0.844 1.00 0.00 O ATOM 391 CB THR A 29 32.477 -3.373 1.453 1.00 0.00 C ATOM 392 OG1 THR A 29 33.376 -4.323 2.006 1.00 0.00 O ATOM 393 CG2 THR A 29 32.817 -3.156 -0.025 1.00 0.00 C ATOM 0 H THR A 29 30.804 -1.075 1.645 1.00 0.00 H new ATOM 0 HA THR A 29 33.131 -2.226 3.169 1.00 0.00 H new ATOM 0 HB THR A 29 31.452 -3.737 1.523 1.00 0.00 H new ATOM 0 HG1 THR A 29 33.309 -5.165 1.509 1.00 0.00 H new ATOM 0 HG21 THR A 29 32.733 -4.102 -0.560 1.00 0.00 H new ATOM 0 HG22 THR A 29 32.124 -2.433 -0.455 1.00 0.00 H new ATOM 0 HG23 THR A 29 33.836 -2.779 -0.112 1.00 0.00 H new ATOM 401 N LEU A 30 34.629 -0.998 1.535 1.00 0.00 N ATOM 402 CA LEU A 30 35.425 0.048 0.848 1.00 0.00 C ATOM 403 C LEU A 30 36.200 -0.522 -0.340 1.00 0.00 C ATOM 404 O LEU A 30 36.308 -1.718 -0.524 1.00 0.00 O ATOM 405 CB LEU A 30 36.382 0.565 1.925 1.00 0.00 C ATOM 406 CG LEU A 30 35.608 0.803 3.230 1.00 0.00 C ATOM 407 CD1 LEU A 30 36.586 0.867 4.400 1.00 0.00 C ATOM 408 CD2 LEU A 30 34.837 2.122 3.135 1.00 0.00 C ATOM 0 H LEU A 30 35.174 -1.699 2.036 1.00 0.00 H new ATOM 0 HA LEU A 30 34.793 0.834 0.434 1.00 0.00 H new ATOM 0 HB2 LEU A 30 37.182 -0.156 2.091 1.00 0.00 H new ATOM 0 HB3 LEU A 30 36.851 1.492 1.594 1.00 0.00 H new ATOM 0 HG LEU A 30 34.907 -0.016 3.389 1.00 0.00 H new ATOM 0 HD11 LEU A 30 36.036 1.036 5.326 1.00 0.00 H new ATOM 0 HD12 LEU A 30 37.132 -0.074 4.469 1.00 0.00 H new ATOM 0 HD13 LEU A 30 37.289 1.684 4.242 1.00 0.00 H new ATOM 0 HD21 LEU A 30 34.288 2.290 4.062 1.00 0.00 H new ATOM 0 HD22 LEU A 30 35.537 2.942 2.974 1.00 0.00 H new ATOM 0 HD23 LEU A 30 34.136 2.075 2.302 1.00 0.00 H new ATOM 420 N LYS A 31 36.724 0.351 -1.150 1.00 0.00 N ATOM 421 CA LYS A 31 37.492 -0.062 -2.356 1.00 0.00 C ATOM 422 C LYS A 31 37.631 1.155 -3.273 1.00 0.00 C ATOM 423 O LYS A 31 37.194 2.239 -2.937 1.00 0.00 O ATOM 424 CB LYS A 31 36.647 -1.145 -3.034 1.00 0.00 C ATOM 425 CG LYS A 31 37.422 -2.464 -3.049 1.00 0.00 C ATOM 426 CD LYS A 31 36.837 -3.384 -4.122 1.00 0.00 C ATOM 427 CE LYS A 31 37.546 -4.740 -4.078 1.00 0.00 C ATOM 428 NZ LYS A 31 38.006 -4.977 -5.475 1.00 0.00 N ATOM 0 H LYS A 31 36.650 1.360 -1.023 1.00 0.00 H new ATOM 0 HA LYS A 31 38.488 -0.435 -2.120 1.00 0.00 H new ATOM 0 HB2 LYS A 31 35.704 -1.271 -2.502 1.00 0.00 H new ATOM 0 HB3 LYS A 31 36.401 -0.844 -4.052 1.00 0.00 H new ATOM 0 HG2 LYS A 31 38.477 -2.277 -3.250 1.00 0.00 H new ATOM 0 HG3 LYS A 31 37.364 -2.944 -2.072 1.00 0.00 H new ATOM 0 HD2 LYS A 31 35.767 -3.516 -3.958 1.00 0.00 H new ATOM 0 HD3 LYS A 31 36.955 -2.932 -5.107 1.00 0.00 H new ATOM 0 HE2 LYS A 31 38.385 -4.725 -3.383 1.00 0.00 H new ATOM 0 HE3 LYS A 31 36.871 -5.528 -3.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 38.503 -5.889 -5.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 37.185 -4.993 -6.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 38.652 -4.214 -5.762 1.00 0.00 H new ATOM 442 N ALA A 32 38.222 0.996 -4.423 1.00 0.00 N ATOM 443 CA ALA A 32 38.366 2.162 -5.341 1.00 0.00 C ATOM 444 C ALA A 32 37.043 2.931 -5.412 1.00 0.00 C ATOM 445 O ALA A 32 35.979 2.370 -5.239 1.00 0.00 O ATOM 446 CB ALA A 32 38.714 1.564 -6.701 1.00 0.00 C ATOM 0 H ALA A 32 38.609 0.117 -4.767 1.00 0.00 H new ATOM 0 HA ALA A 32 39.130 2.863 -5.005 1.00 0.00 H new ATOM 0 HB1 ALA A 32 38.836 2.365 -7.430 1.00 0.00 H new ATOM 0 HB2 ALA A 32 39.643 1.000 -6.623 1.00 0.00 H new ATOM 0 HB3 ALA A 32 37.912 0.900 -7.022 1.00 0.00 H new ATOM 452 N CYS A 33 37.101 4.208 -5.665 1.00 0.00 N ATOM 453 CA CYS A 33 35.846 5.010 -5.746 1.00 0.00 C ATOM 454 C CYS A 33 35.897 5.951 -6.954 1.00 0.00 C ATOM 455 O CYS A 33 36.911 6.566 -7.221 1.00 0.00 O ATOM 456 CB CYS A 33 35.800 5.804 -4.438 1.00 0.00 C ATOM 457 SG CYS A 33 35.491 4.672 -3.060 1.00 0.00 S ATOM 0 H CYS A 33 37.962 4.732 -5.819 1.00 0.00 H new ATOM 0 HA CYS A 33 34.961 4.386 -5.872 1.00 0.00 H new ATOM 0 HB2 CYS A 33 36.742 6.331 -4.286 1.00 0.00 H new ATOM 0 HB3 CYS A 33 35.016 6.560 -4.486 1.00 0.00 H new ATOM 462 N PRO A 34 34.795 6.021 -7.649 1.00 0.00 N ATOM 463 CA PRO A 34 34.696 6.887 -8.856 1.00 0.00 C ATOM 464 C PRO A 34 34.883 8.361 -8.491 1.00 0.00 C ATOM 465 O PRO A 34 34.542 8.793 -7.408 1.00 0.00 O ATOM 466 CB PRO A 34 33.287 6.606 -9.381 1.00 0.00 C ATOM 467 CG PRO A 34 32.537 6.112 -8.188 1.00 0.00 C ATOM 468 CD PRO A 34 33.532 5.330 -7.375 1.00 0.00 C ATOM 0 HA PRO A 34 35.466 6.679 -9.599 1.00 0.00 H new ATOM 0 HB2 PRO A 34 32.830 7.506 -9.793 1.00 0.00 H new ATOM 0 HB3 PRO A 34 33.301 5.862 -10.178 1.00 0.00 H new ATOM 0 HG2 PRO A 34 32.127 6.942 -7.612 1.00 0.00 H new ATOM 0 HG3 PRO A 34 31.697 5.485 -8.486 1.00 0.00 H new ATOM 0 HD2 PRO A 34 33.286 5.344 -6.313 1.00 0.00 H new ATOM 0 HD3 PRO A 34 33.569 4.284 -7.680 1.00 0.00 H new ATOM 476 N ASN A 35 35.422 9.138 -9.392 1.00 0.00 N ATOM 477 CA ASN A 35 35.630 10.586 -9.103 1.00 0.00 C ATOM 478 C ASN A 35 34.389 11.173 -8.426 1.00 0.00 C ATOM 479 O ASN A 35 33.272 10.801 -8.727 1.00 0.00 O ATOM 480 CB ASN A 35 35.850 11.233 -10.471 1.00 0.00 C ATOM 481 CG ASN A 35 37.340 11.514 -10.672 1.00 0.00 C ATOM 482 OD1 ASN A 35 38.115 11.446 -9.738 1.00 0.00 O ATOM 483 ND2 ASN A 35 37.778 11.827 -11.862 1.00 0.00 N ATOM 0 H ASN A 35 35.727 8.832 -10.316 1.00 0.00 H new ATOM 0 HA ASN A 35 36.470 10.757 -8.430 1.00 0.00 H new ATOM 0 HB2 ASN A 35 35.484 10.575 -11.259 1.00 0.00 H new ATOM 0 HB3 ASN A 35 35.282 12.161 -10.541 1.00 0.00 H new ATOM 0 HD21 ASN A 35 38.770 12.014 -12.007 1.00 0.00 H new ATOM 0 HD22 ASN A 35 37.128 11.884 -12.646 1.00 0.00 H new ATOM 490 N GLN A 36 34.575 12.088 -7.514 1.00 0.00 N ATOM 491 CA GLN A 36 33.404 12.697 -6.820 1.00 0.00 C ATOM 492 C GLN A 36 32.592 13.547 -7.802 1.00 0.00 C ATOM 493 O GLN A 36 31.418 13.262 -7.972 1.00 0.00 O ATOM 494 CB GLN A 36 34.005 13.572 -5.721 1.00 0.00 C ATOM 495 CG GLN A 36 34.197 12.739 -4.452 1.00 0.00 C ATOM 496 CD GLN A 36 35.027 11.497 -4.779 1.00 0.00 C ATOM 497 OE1 GLN A 36 34.586 10.631 -5.509 1.00 0.00 O ATOM 498 NE2 GLN A 36 36.219 11.370 -4.264 1.00 0.00 N ATOM 499 OXT GLN A 36 33.159 14.469 -8.366 1.00 0.00 O ATOM 0 H GLN A 36 35.486 12.440 -7.220 1.00 0.00 H new ATOM 0 HA GLN A 36 32.726 11.945 -6.415 1.00 0.00 H new ATOM 0 HB2 GLN A 36 34.961 13.980 -6.049 1.00 0.00 H new ATOM 0 HB3 GLN A 36 33.350 14.419 -5.517 1.00 0.00 H new ATOM 0 HG2 GLN A 36 34.697 13.333 -3.687 1.00 0.00 H new ATOM 0 HG3 GLN A 36 33.229 12.446 -4.046 1.00 0.00 H new ATOM 0 HE21 GLN A 36 36.590 12.096 -3.651 1.00 0.00 H new ATOM 0 HE22 GLN A 36 36.780 10.544 -4.474 1.00 0.00 H new TER 508 GLN A 36