USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 GLY N :NH3+ 154:sc= -0.289 (180deg=-1.14) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 171:sc= 0.00104 USER MOD Single : A 16 SER OG : rot 100:sc= -0.449! USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0546) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.0272 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.845 7.434 0.879 1.00 0.00 N ATOM 2 CA GLY A 1 5.970 8.520 0.467 1.00 0.00 C ATOM 3 C GLY A 1 5.529 8.400 -0.981 1.00 0.00 C ATOM 4 O GLY A 1 5.183 9.394 -1.616 1.00 0.00 O ATOM 0 H1 GLY A 1 7.452 7.754 1.661 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.271 6.626 1.195 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.439 7.143 0.076 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.090 8.536 1.110 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.486 9.470 0.608 1.00 0.00 H new ATOM 8 N ILE A 2 5.539 7.179 -1.501 1.00 0.00 N ATOM 9 CA ILE A 2 5.140 6.924 -2.879 1.00 0.00 C ATOM 10 C ILE A 2 4.122 5.790 -2.920 1.00 0.00 C ATOM 11 O ILE A 2 4.329 4.748 -2.299 1.00 0.00 O ATOM 12 CB ILE A 2 6.364 6.548 -3.753 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.412 7.667 -3.718 1.00 0.00 C ATOM 14 CG2 ILE A 2 5.940 6.263 -5.189 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.699 7.320 -4.434 1.00 0.00 C ATOM 0 H ILE A 2 5.821 6.345 -0.985 1.00 0.00 H new ATOM 0 HA ILE A 2 4.695 7.836 -3.278 1.00 0.00 H new ATOM 0 HB ILE A 2 6.808 5.641 -3.342 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.987 8.564 -4.168 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.638 7.908 -2.679 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.816 6.002 -5.782 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.233 5.434 -5.202 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.467 7.150 -5.612 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.391 8.160 -4.366 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.148 6.442 -3.970 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.487 7.108 -5.482 1.00 0.00 H new ATOM 27 N PRO A 3 3.001 5.975 -3.635 1.00 0.00 N ATOM 28 CA PRO A 3 1.958 4.953 -3.740 1.00 0.00 C ATOM 29 C PRO A 3 2.465 3.690 -4.426 1.00 0.00 C ATOM 30 O PRO A 3 3.031 3.752 -5.518 1.00 0.00 O ATOM 31 CB PRO A 3 0.867 5.618 -4.591 1.00 0.00 C ATOM 32 CG PRO A 3 1.176 7.077 -4.565 1.00 0.00 C ATOM 33 CD PRO A 3 2.662 7.188 -4.393 1.00 0.00 C ATOM 0 HA PRO A 3 1.606 4.635 -2.759 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.875 5.233 -5.611 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.124 5.419 -4.184 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.854 7.559 -5.488 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.652 7.571 -3.747 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.178 7.221 -5.353 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.939 8.092 -3.851 1.00 0.00 H new ATOM 41 N CYS A 4 2.268 2.550 -3.779 1.00 0.00 N ATOM 42 CA CYS A 4 2.712 1.279 -4.331 1.00 0.00 C ATOM 43 C CYS A 4 1.734 0.771 -5.384 1.00 0.00 C ATOM 44 O CYS A 4 2.136 0.423 -6.494 1.00 0.00 O ATOM 45 CB CYS A 4 2.895 0.253 -3.213 1.00 0.00 C ATOM 46 SG CYS A 4 4.053 0.808 -1.919 1.00 0.00 S ATOM 0 H CYS A 4 1.805 2.480 -2.873 1.00 0.00 H new ATOM 0 HA CYS A 4 3.674 1.432 -4.820 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.927 0.041 -2.760 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.258 -0.682 -3.641 1.00 0.00 H new ATOM 51 N GLY A 5 0.448 0.750 -5.047 1.00 0.00 N ATOM 52 CA GLY A 5 -0.542 0.299 -6.001 1.00 0.00 C ATOM 53 C GLY A 5 -1.829 -0.169 -5.359 1.00 0.00 C ATOM 54 O GLY A 5 -2.915 0.270 -5.739 1.00 0.00 O ATOM 0 H GLY A 5 0.079 1.034 -4.140 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.765 1.111 -6.693 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.122 -0.516 -6.591 1.00 0.00 H new ATOM 58 N GLU A 6 -1.715 -1.074 -4.402 1.00 0.00 N ATOM 59 CA GLU A 6 -2.887 -1.620 -3.729 1.00 0.00 C ATOM 60 C GLU A 6 -3.486 -0.628 -2.737 1.00 0.00 C ATOM 61 O GLU A 6 -2.859 0.368 -2.359 1.00 0.00 O ATOM 62 CB GLU A 6 -2.556 -2.915 -2.979 1.00 0.00 C ATOM 63 CG GLU A 6 -1.469 -3.764 -3.614 1.00 0.00 C ATOM 64 CD GLU A 6 -0.102 -3.467 -3.033 1.00 0.00 C ATOM 65 OE1 GLU A 6 0.435 -2.368 -3.289 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.432 -4.328 -2.302 1.00 0.00 O ATOM 0 H GLU A 6 -0.825 -1.448 -4.072 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.614 -1.828 -4.514 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.251 -2.661 -1.964 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.464 -3.513 -2.900 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.703 -4.819 -3.469 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.452 -3.586 -4.689 1.00 0.00 H new ATOM 73 N SER A 7 -4.691 -0.939 -2.292 1.00 0.00 N ATOM 74 CA SER A 7 -5.392 -0.133 -1.313 1.00 0.00 C ATOM 75 C SER A 7 -5.823 -1.043 -0.175 1.00 0.00 C ATOM 76 O SER A 7 -6.255 -2.171 -0.412 1.00 0.00 O ATOM 77 CB SER A 7 -6.610 0.541 -1.930 1.00 0.00 C ATOM 78 OG SER A 7 -6.365 0.898 -3.280 1.00 0.00 O ATOM 0 H SER A 7 -5.211 -1.760 -2.602 1.00 0.00 H new ATOM 0 HA SER A 7 -4.731 0.652 -0.947 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.467 -0.131 -1.878 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.867 1.431 -1.356 1.00 0.00 H new ATOM 0 HG SER A 7 -7.162 1.327 -3.655 1.00 0.00 H new ATOM 84 N CYS A 8 -5.689 -0.559 1.047 1.00 0.00 N ATOM 85 CA CYS A 8 -6.037 -1.337 2.235 1.00 0.00 C ATOM 86 C CYS A 8 -7.522 -1.652 2.282 1.00 0.00 C ATOM 87 O CYS A 8 -7.951 -2.616 2.910 1.00 0.00 O ATOM 88 CB CYS A 8 -5.614 -0.585 3.496 1.00 0.00 C ATOM 89 SG CYS A 8 -4.021 0.284 3.327 1.00 0.00 S ATOM 0 H CYS A 8 -5.339 0.377 1.249 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.500 -2.284 2.184 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.387 0.138 3.754 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.548 -1.290 4.325 1.00 0.00 H new ATOM 94 N VAL A 9 -8.289 -0.827 1.603 1.00 0.00 N ATOM 95 CA VAL A 9 -9.735 -0.989 1.537 1.00 0.00 C ATOM 96 C VAL A 9 -10.101 -2.196 0.677 1.00 0.00 C ATOM 97 O VAL A 9 -11.096 -2.874 0.923 1.00 0.00 O ATOM 98 CB VAL A 9 -10.413 0.274 0.958 1.00 0.00 C ATOM 99 CG1 VAL A 9 -11.930 0.147 0.996 1.00 0.00 C ATOM 100 CG2 VAL A 9 -9.964 1.516 1.710 1.00 0.00 C ATOM 0 H VAL A 9 -7.935 -0.026 1.081 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.093 -1.146 2.554 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.108 0.371 -0.084 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -12.381 1.049 0.583 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -12.238 -0.716 0.405 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -12.258 0.017 2.027 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.452 2.394 1.287 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.234 1.422 2.762 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.883 1.624 1.621 1.00 0.00 H new ATOM 110 N TRP A 10 -9.288 -2.447 -0.344 1.00 0.00 N ATOM 111 CA TRP A 10 -9.528 -3.558 -1.253 1.00 0.00 C ATOM 112 C TRP A 10 -8.928 -4.859 -0.727 1.00 0.00 C ATOM 113 O TRP A 10 -9.631 -5.857 -0.587 1.00 0.00 O ATOM 114 CB TRP A 10 -8.948 -3.248 -2.638 1.00 0.00 C ATOM 115 CG TRP A 10 -9.671 -2.157 -3.375 1.00 0.00 C ATOM 116 CD1 TRP A 10 -10.028 -0.928 -2.895 1.00 0.00 C ATOM 117 CD2 TRP A 10 -10.124 -2.201 -4.734 1.00 0.00 C ATOM 118 NE1 TRP A 10 -10.674 -0.209 -3.869 1.00 0.00 N ATOM 119 CE2 TRP A 10 -10.744 -0.967 -5.008 1.00 0.00 C ATOM 120 CE3 TRP A 10 -10.063 -3.163 -5.746 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -11.301 -0.674 -6.250 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -10.615 -2.870 -6.978 1.00 0.00 C ATOM 123 CH2 TRP A 10 -11.226 -1.634 -7.221 1.00 0.00 C ATOM 0 H TRP A 10 -8.458 -1.895 -0.561 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.608 -3.688 -1.329 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -7.901 -2.965 -2.527 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -8.970 -4.156 -3.241 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.830 -0.574 -1.894 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.042 0.736 -3.762 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.593 -4.119 -5.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.775 0.278 -6.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -10.575 -3.607 -7.767 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -11.647 -1.435 -8.195 1.00 0.00 H new ATOM 134 N ILE A 11 -7.625 -4.842 -0.449 1.00 0.00 N ATOM 135 CA ILE A 11 -6.915 -6.024 0.044 1.00 0.00 C ATOM 136 C ILE A 11 -5.610 -5.624 0.728 1.00 0.00 C ATOM 137 O ILE A 11 -5.126 -4.509 0.537 1.00 0.00 O ATOM 138 CB ILE A 11 -6.594 -7.037 -1.098 1.00 0.00 C ATOM 139 CG1 ILE A 11 -6.340 -6.326 -2.437 1.00 0.00 C ATOM 140 CG2 ILE A 11 -7.702 -8.071 -1.244 1.00 0.00 C ATOM 141 CD1 ILE A 11 -4.998 -5.630 -2.528 1.00 0.00 C ATOM 0 H ILE A 11 -7.035 -4.017 -0.557 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.579 -6.508 0.760 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.676 -7.554 -0.817 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.413 -7.057 -3.243 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.129 -5.592 -2.601 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.450 -8.763 -2.047 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.810 -8.623 -0.310 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.640 -7.568 -1.479 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.900 -5.155 -3.504 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.927 -4.873 -1.747 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.200 -6.361 -2.399 1.00 0.00 H new ATOM 153 N PRO A 12 -5.016 -6.524 1.534 1.00 0.00 N ATOM 154 CA PRO A 12 -3.758 -6.241 2.222 1.00 0.00 C ATOM 155 C PRO A 12 -2.627 -5.990 1.233 1.00 0.00 C ATOM 156 O PRO A 12 -2.570 -6.606 0.167 1.00 0.00 O ATOM 157 CB PRO A 12 -3.476 -7.500 3.042 1.00 0.00 C ATOM 158 CG PRO A 12 -4.764 -8.255 3.073 1.00 0.00 C ATOM 159 CD PRO A 12 -5.507 -7.878 1.823 1.00 0.00 C ATOM 0 HA PRO A 12 -3.828 -5.343 2.837 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.684 -8.095 2.587 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.146 -7.246 4.049 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.584 -9.329 3.108 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.343 -8.000 3.961 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.294 -8.566 1.005 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.586 -7.890 1.977 1.00 0.00 H new ATOM 167 N CYS A 13 -1.748 -5.070 1.586 1.00 0.00 N ATOM 168 CA CYS A 13 -0.626 -4.703 0.732 1.00 0.00 C ATOM 169 C CYS A 13 0.358 -5.853 0.551 1.00 0.00 C ATOM 170 O CYS A 13 1.150 -6.155 1.448 1.00 0.00 O ATOM 171 CB CYS A 13 0.108 -3.507 1.331 1.00 0.00 C ATOM 172 SG CYS A 13 -0.972 -2.103 1.744 1.00 0.00 S ATOM 0 H CYS A 13 -1.788 -4.557 2.467 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.032 -4.450 -0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.629 -3.829 2.233 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.869 -3.171 0.626 1.00 0.00 H new ATOM 177 N ILE A 14 0.364 -6.444 -0.631 1.00 0.00 N ATOM 178 CA ILE A 14 1.308 -7.507 -0.933 1.00 0.00 C ATOM 179 C ILE A 14 2.694 -6.898 -0.992 1.00 0.00 C ATOM 180 O ILE A 14 3.694 -7.482 -0.551 1.00 0.00 O ATOM 181 CB ILE A 14 0.992 -8.220 -2.264 1.00 0.00 C ATOM 182 CG1 ILE A 14 0.571 -7.214 -3.343 1.00 0.00 C ATOM 183 CG2 ILE A 14 -0.084 -9.276 -2.059 1.00 0.00 C ATOM 184 CD1 ILE A 14 0.335 -7.835 -4.703 1.00 0.00 C ATOM 0 H ILE A 14 -0.270 -6.208 -1.394 1.00 0.00 H new ATOM 0 HA ILE A 14 1.240 -8.263 -0.151 1.00 0.00 H new ATOM 0 HB ILE A 14 1.900 -8.715 -2.608 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.341 -6.711 -3.021 1.00 0.00 H new ATOM 0 HG13 ILE A 14 1.342 -6.449 -3.433 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.295 -9.769 -3.008 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.263 -10.014 -1.336 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.992 -8.802 -1.686 1.00 0.00 H new ATOM 0 HD11 ILE A 14 0.041 -7.060 -5.411 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.252 -8.313 -5.049 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.458 -8.580 -4.630 1.00 0.00 H new ATOM 196 N SER A 15 2.715 -5.684 -1.517 1.00 0.00 N ATOM 197 CA SER A 15 3.921 -4.896 -1.649 1.00 0.00 C ATOM 198 C SER A 15 4.584 -4.638 -0.293 1.00 0.00 C ATOM 199 O SER A 15 5.699 -4.120 -0.237 1.00 0.00 O ATOM 200 CB SER A 15 3.595 -3.577 -2.334 1.00 0.00 C ATOM 201 OG SER A 15 2.992 -3.789 -3.597 1.00 0.00 O ATOM 0 H SER A 15 1.880 -5.215 -1.868 1.00 0.00 H new ATOM 0 HA SER A 15 4.629 -5.461 -2.255 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.926 -2.992 -1.703 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.507 -2.994 -2.457 1.00 0.00 H new ATOM 0 HG SER A 15 2.662 -2.936 -3.949 1.00 0.00 H new ATOM 207 N SER A 16 3.924 -5.013 0.806 1.00 0.00 N ATOM 208 CA SER A 16 4.522 -4.829 2.122 1.00 0.00 C ATOM 209 C SER A 16 5.848 -5.580 2.167 1.00 0.00 C ATOM 210 O SER A 16 6.805 -5.150 2.812 1.00 0.00 O ATOM 211 CB SER A 16 3.596 -5.330 3.232 1.00 0.00 C ATOM 212 OG SER A 16 2.346 -4.666 3.194 1.00 0.00 O ATOM 0 H SER A 16 2.996 -5.436 0.809 1.00 0.00 H new ATOM 0 HA SER A 16 4.686 -3.764 2.289 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.444 -6.404 3.125 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.067 -5.170 4.202 1.00 0.00 H new ATOM 0 HG SER A 16 1.684 -5.239 2.753 1.00 0.00 H new ATOM 218 N ALA A 17 5.893 -6.699 1.438 1.00 0.00 N ATOM 219 CA ALA A 17 7.093 -7.520 1.357 1.00 0.00 C ATOM 220 C ALA A 17 8.269 -6.736 0.785 1.00 0.00 C ATOM 221 O ALA A 17 9.421 -6.997 1.122 1.00 0.00 O ATOM 222 CB ALA A 17 6.827 -8.762 0.521 1.00 0.00 C ATOM 0 H ALA A 17 5.106 -7.054 0.895 1.00 0.00 H new ATOM 0 HA ALA A 17 7.358 -7.824 2.370 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.733 -9.366 0.469 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.028 -9.345 0.979 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.530 -8.467 -0.485 1.00 0.00 H new ATOM 228 N ILE A 18 7.976 -5.774 -0.078 1.00 0.00 N ATOM 229 CA ILE A 18 9.024 -4.964 -0.684 1.00 0.00 C ATOM 230 C ILE A 18 9.145 -3.588 -0.021 1.00 0.00 C ATOM 231 O ILE A 18 9.665 -2.644 -0.623 1.00 0.00 O ATOM 232 CB ILE A 18 8.841 -4.807 -2.214 1.00 0.00 C ATOM 233 CG1 ILE A 18 7.442 -4.284 -2.557 1.00 0.00 C ATOM 234 CG2 ILE A 18 9.101 -6.136 -2.910 1.00 0.00 C ATOM 235 CD1 ILE A 18 7.217 -4.061 -4.038 1.00 0.00 C ATOM 0 H ILE A 18 7.029 -5.536 -0.373 1.00 0.00 H new ATOM 0 HA ILE A 18 9.954 -5.507 -0.514 1.00 0.00 H new ATOM 0 HB ILE A 18 9.564 -4.073 -2.570 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.700 -4.992 -2.189 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.276 -3.345 -2.029 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.970 -6.015 -3.985 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.120 -6.462 -2.703 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.399 -6.884 -2.541 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.205 -3.691 -4.201 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.935 -3.329 -4.409 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.349 -5.002 -4.572 1.00 0.00 H new ATOM 247 N GLY A 19 8.712 -3.490 1.236 1.00 0.00 N ATOM 248 CA GLY A 19 8.838 -2.243 1.971 1.00 0.00 C ATOM 249 C GLY A 19 7.629 -1.323 1.906 1.00 0.00 C ATOM 250 O GLY A 19 7.718 -0.168 2.320 1.00 0.00 O ATOM 0 H GLY A 19 8.277 -4.252 1.757 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.040 -2.476 3.016 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.705 -1.703 1.591 1.00 0.00 H new ATOM 254 N CYS A 20 6.500 -1.808 1.417 1.00 0.00 N ATOM 255 CA CYS A 20 5.304 -0.972 1.363 1.00 0.00 C ATOM 256 C CYS A 20 4.530 -1.082 2.669 1.00 0.00 C ATOM 257 O CYS A 20 4.628 -2.086 3.371 1.00 0.00 O ATOM 258 CB CYS A 20 4.419 -1.339 0.177 1.00 0.00 C ATOM 259 SG CYS A 20 5.114 -0.853 -1.435 1.00 0.00 S ATOM 0 H CYS A 20 6.382 -2.755 1.058 1.00 0.00 H new ATOM 0 HA CYS A 20 5.619 0.062 1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.251 -2.416 0.180 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.446 -0.864 0.301 1.00 0.00 H new ATOM 264 N SER A 21 3.782 -0.046 3.008 1.00 0.00 N ATOM 265 CA SER A 21 3.022 -0.039 4.242 1.00 0.00 C ATOM 266 C SER A 21 1.702 0.697 4.048 1.00 0.00 C ATOM 267 O SER A 21 1.635 1.693 3.323 1.00 0.00 O ATOM 268 CB SER A 21 3.855 0.614 5.350 1.00 0.00 C ATOM 269 OG SER A 21 3.188 0.573 6.601 1.00 0.00 O ATOM 0 H SER A 21 3.686 0.799 2.445 1.00 0.00 H new ATOM 0 HA SER A 21 2.793 -1.065 4.532 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.815 0.104 5.432 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.066 1.650 5.084 1.00 0.00 H new ATOM 0 HG SER A 21 3.748 0.996 7.285 1.00 0.00 H new ATOM 275 N CYS A 22 0.657 0.193 4.692 1.00 0.00 N ATOM 276 CA CYS A 22 -0.666 0.792 4.594 1.00 0.00 C ATOM 277 C CYS A 22 -0.685 2.170 5.245 1.00 0.00 C ATOM 278 O CYS A 22 -0.211 2.348 6.371 1.00 0.00 O ATOM 279 CB CYS A 22 -1.714 -0.111 5.254 1.00 0.00 C ATOM 280 SG CYS A 22 -3.403 0.576 5.237 1.00 0.00 S ATOM 0 H CYS A 22 0.702 -0.632 5.290 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.909 0.902 3.537 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.720 -1.075 4.745 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.419 -0.297 6.287 1.00 0.00 H new ATOM 285 N LYS A 23 -1.226 3.142 4.530 1.00 0.00 N ATOM 286 CA LYS A 23 -1.311 4.503 5.023 1.00 0.00 C ATOM 287 C LYS A 23 -2.399 5.247 4.265 1.00 0.00 C ATOM 288 O LYS A 23 -2.432 5.218 3.040 1.00 0.00 O ATOM 289 CB LYS A 23 0.039 5.206 4.852 1.00 0.00 C ATOM 290 CG LYS A 23 0.203 6.456 5.705 1.00 0.00 C ATOM 291 CD LYS A 23 0.044 6.156 7.192 1.00 0.00 C ATOM 292 CE LYS A 23 0.950 5.018 7.649 1.00 0.00 C ATOM 293 NZ LYS A 23 2.385 5.284 7.358 1.00 0.00 N ATOM 0 H LYS A 23 -1.616 3.010 3.597 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.562 4.492 6.084 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.836 4.504 5.099 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.165 5.476 3.804 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.186 6.891 5.526 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.535 7.200 5.404 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.271 7.053 7.768 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.994 5.898 7.400 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.822 4.863 8.720 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.647 4.095 7.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.967 4.515 7.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.526 5.339 6.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.666 6.185 7.794 1.00 0.00 H new ATOM 307 N SER A 24 -3.297 5.892 4.998 1.00 0.00 N ATOM 308 CA SER A 24 -4.402 6.633 4.397 1.00 0.00 C ATOM 309 C SER A 24 -5.281 5.709 3.546 1.00 0.00 C ATOM 310 O SER A 24 -5.844 6.123 2.532 1.00 0.00 O ATOM 311 CB SER A 24 -3.864 7.798 3.557 1.00 0.00 C ATOM 312 OG SER A 24 -2.993 8.612 4.327 1.00 0.00 O ATOM 0 H SER A 24 -3.282 5.918 6.018 1.00 0.00 H new ATOM 0 HA SER A 24 -5.021 7.039 5.197 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.334 7.411 2.687 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.694 8.397 3.183 1.00 0.00 H new ATOM 0 HG SER A 24 -2.659 9.348 3.773 1.00 0.00 H new ATOM 318 N LYS A 25 -5.391 4.452 3.996 1.00 0.00 N ATOM 319 CA LYS A 25 -6.195 3.416 3.331 1.00 0.00 C ATOM 320 C LYS A 25 -5.571 2.939 2.017 1.00 0.00 C ATOM 321 O LYS A 25 -6.206 2.201 1.258 1.00 0.00 O ATOM 322 CB LYS A 25 -7.625 3.910 3.077 1.00 0.00 C ATOM 323 CG LYS A 25 -8.387 4.276 4.341 1.00 0.00 C ATOM 324 CD LYS A 25 -9.752 4.862 4.015 1.00 0.00 C ATOM 325 CE LYS A 25 -9.632 6.144 3.204 1.00 0.00 C ATOM 326 NZ LYS A 25 -10.963 6.707 2.848 1.00 0.00 N ATOM 0 H LYS A 25 -4.921 4.122 4.839 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.222 2.565 4.011 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.587 4.781 2.423 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.177 3.136 2.544 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.509 3.390 4.964 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.809 4.996 4.921 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.338 4.132 3.457 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.292 5.065 4.940 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.067 6.882 3.774 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.067 5.945 2.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.835 7.579 2.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.493 6.014 2.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.493 6.922 3.717 1.00 0.00 H new ATOM 340 N VAL A 26 -4.332 3.333 1.757 1.00 0.00 N ATOM 341 CA VAL A 26 -3.637 2.923 0.540 1.00 0.00 C ATOM 342 C VAL A 26 -2.201 2.516 0.852 1.00 0.00 C ATOM 343 O VAL A 26 -1.617 2.966 1.833 1.00 0.00 O ATOM 344 CB VAL A 26 -3.647 4.030 -0.539 1.00 0.00 C ATOM 345 CG1 VAL A 26 -4.954 4.006 -1.318 1.00 0.00 C ATOM 346 CG2 VAL A 26 -3.436 5.401 0.084 1.00 0.00 C ATOM 0 H VAL A 26 -3.785 3.936 2.372 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.177 2.065 0.140 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.824 3.834 -1.226 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.942 4.792 -2.073 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.070 3.038 -1.805 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.788 4.171 -0.635 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.447 6.161 -0.697 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.234 5.603 0.798 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.475 5.423 0.598 1.00 0.00 H new ATOM 356 N CYS A 27 -1.644 1.637 0.037 1.00 0.00 N ATOM 357 CA CYS A 27 -0.287 1.154 0.252 1.00 0.00 C ATOM 358 C CYS A 27 0.742 2.161 -0.255 1.00 0.00 C ATOM 359 O CYS A 27 0.739 2.524 -1.434 1.00 0.00 O ATOM 360 CB CYS A 27 -0.114 -0.191 -0.444 1.00 0.00 C ATOM 361 SG CYS A 27 -1.460 -1.362 -0.075 1.00 0.00 S ATOM 0 H CYS A 27 -2.109 1.242 -0.780 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.122 1.029 1.322 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.063 -0.032 -1.521 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.836 -0.631 -0.141 1.00 0.00 H new ATOM 366 N TYR A 28 1.624 2.605 0.637 1.00 0.00 N ATOM 367 CA TYR A 28 2.660 3.568 0.283 1.00 0.00 C ATOM 368 C TYR A 28 4.027 3.091 0.733 1.00 0.00 C ATOM 369 O TYR A 28 4.154 2.324 1.686 1.00 0.00 O ATOM 370 CB TYR A 28 2.404 4.940 0.920 1.00 0.00 C ATOM 371 CG TYR A 28 1.509 5.866 0.125 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.312 5.429 -0.421 1.00 0.00 C ATOM 373 CD2 TYR A 28 1.871 7.193 -0.070 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.498 6.285 -1.141 1.00 0.00 C ATOM 375 CE2 TYR A 28 1.065 8.056 -0.786 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.118 7.596 -1.319 1.00 0.00 C ATOM 377 OH TYR A 28 -0.925 8.451 -2.034 1.00 0.00 O ATOM 0 H TYR A 28 1.641 2.311 1.614 1.00 0.00 H new ATOM 0 HA TYR A 28 2.632 3.660 -0.803 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.960 4.788 1.904 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.363 5.434 1.076 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.008 4.402 -0.281 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.799 7.556 0.346 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.426 5.927 -1.563 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.361 9.085 -0.927 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.513 9.340 -2.066 1.00 0.00 H new ATOM 387 N ARG A 29 5.039 3.580 0.052 1.00 0.00 N ATOM 388 CA ARG A 29 6.421 3.257 0.355 1.00 0.00 C ATOM 389 C ARG A 29 7.287 4.465 0.042 1.00 0.00 C ATOM 390 O ARG A 29 7.272 4.962 -1.081 1.00 0.00 O ATOM 391 CB ARG A 29 6.881 2.047 -0.458 1.00 0.00 C ATOM 392 CG ARG A 29 8.359 1.726 -0.309 1.00 0.00 C ATOM 393 CD ARG A 29 8.737 0.491 -1.107 1.00 0.00 C ATOM 394 NE ARG A 29 8.302 0.585 -2.501 1.00 0.00 N ATOM 395 CZ ARG A 29 8.548 -0.344 -3.425 1.00 0.00 C ATOM 396 NH1 ARG A 29 9.241 -1.432 -3.109 1.00 0.00 N ATOM 397 NH2 ARG A 29 8.089 -0.186 -4.662 1.00 0.00 N ATOM 0 H ARG A 29 4.928 4.219 -0.735 1.00 0.00 H new ATOM 0 HA ARG A 29 6.512 3.004 1.411 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.299 1.177 -0.155 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.663 2.226 -1.511 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.954 2.575 -0.645 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.595 1.568 0.743 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.818 0.354 -1.073 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.289 -0.390 -0.646 1.00 0.00 H new ATOM 0 HE ARG A 29 7.778 1.413 -2.783 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.586 -1.558 -2.158 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.428 -2.141 -3.818 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.549 0.645 -4.903 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.276 -0.896 -5.370 1.00 0.00 H new