USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 233 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 Set 1.1: A 29 GLN : amide:sc= 0.705 K(o=1.5,f=-4.6!) USER MOD Set 1.2: A 34 LYS NZ :NH3+ -137:sc= 0.832 (180deg=0) USER MOD Set 2.1: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 25 MET CE :methyl -162:sc=-0.00934 (180deg=-0.813) USER MOD Set 3.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot -53:sc= 0.453 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 7 THR OG1 : rot -16:sc= 0.958 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -4:sc= 1.18 USER MOD Single : A 27 SER OG : rot 119:sc= 1.31 USER MOD Single : A 32 THR OG1 : rot -9:sc= 0.878 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.343 7.615 1.689 1.00 0.00 N ATOM 2 CA GLY A 1 -12.766 8.488 0.569 1.00 0.00 C ATOM 3 C GLY A 1 -12.471 7.882 -0.801 1.00 0.00 C ATOM 4 O GLY A 1 -13.235 7.043 -1.283 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.568 8.077 2.593 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.846 6.706 1.630 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.318 7.448 1.631 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.835 8.684 0.651 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.259 9.449 0.652 1.00 0.00 H new ATOM 9 N SER A 2 -11.355 8.286 -1.419 1.00 0.00 N ATOM 10 CA SER A 2 -10.938 7.757 -2.749 1.00 0.00 C ATOM 11 C SER A 2 -10.192 6.384 -2.684 1.00 0.00 C ATOM 12 O SER A 2 -9.026 6.275 -3.083 1.00 0.00 O ATOM 13 CB SER A 2 -10.083 8.874 -3.405 1.00 0.00 C ATOM 14 OG SER A 2 -9.550 8.449 -4.662 1.00 0.00 O ATOM 0 H SER A 2 -10.715 8.978 -1.029 1.00 0.00 H new ATOM 0 HA SER A 2 -11.818 7.526 -3.350 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.694 9.765 -3.549 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.268 9.151 -2.737 1.00 0.00 H new ATOM 0 HG SER A 2 -9.078 7.598 -4.546 1.00 0.00 H new ATOM 20 N THR A 3 -10.883 5.337 -2.218 1.00 0.00 N ATOM 21 CA THR A 3 -10.231 4.055 -1.843 1.00 0.00 C ATOM 22 C THR A 3 -10.296 3.023 -3.002 1.00 0.00 C ATOM 23 O THR A 3 -11.378 2.621 -3.439 1.00 0.00 O ATOM 24 CB THR A 3 -10.864 3.528 -0.521 1.00 0.00 C ATOM 25 OG1 THR A 3 -10.812 4.523 0.499 1.00 0.00 O ATOM 26 CG2 THR A 3 -10.127 2.330 0.066 1.00 0.00 C ATOM 0 H THR A 3 -11.895 5.342 -2.088 1.00 0.00 H new ATOM 0 HA THR A 3 -9.169 4.223 -1.664 1.00 0.00 H new ATOM 0 HB THR A 3 -11.882 3.253 -0.798 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.216 4.172 1.320 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.620 2.014 0.985 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.137 1.510 -0.652 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.096 2.608 0.285 1.00 0.00 H new ATOM 34 N GLY A 4 -9.116 2.583 -3.458 1.00 0.00 N ATOM 35 CA GLY A 4 -8.988 1.550 -4.506 1.00 0.00 C ATOM 36 C GLY A 4 -8.676 0.142 -3.957 1.00 0.00 C ATOM 37 O GLY A 4 -7.504 -0.079 -3.638 1.00 0.00 O ATOM 0 H GLY A 4 -8.221 2.930 -3.114 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.915 1.510 -5.078 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.198 1.843 -5.198 1.00 0.00 H new ATOM 41 N PRO A 5 -9.625 -0.829 -3.850 1.00 0.00 N ATOM 42 CA PRO A 5 -9.323 -2.202 -3.331 1.00 0.00 C ATOM 43 C PRO A 5 -8.690 -3.159 -4.378 1.00 0.00 C ATOM 44 O PRO A 5 -9.300 -3.479 -5.402 1.00 0.00 O ATOM 45 CB PRO A 5 -10.727 -2.679 -2.857 1.00 0.00 C ATOM 46 CG PRO A 5 -11.719 -1.969 -3.805 1.00 0.00 C ATOM 47 CD PRO A 5 -11.077 -0.590 -4.027 1.00 0.00 C ATOM 0 HA PRO A 5 -8.563 -2.195 -2.549 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.821 -3.763 -2.924 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -10.908 -2.407 -1.817 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.837 -2.512 -4.742 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.710 -1.884 -3.359 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.298 -0.204 -5.022 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.450 0.142 -3.311 1.00 0.00 H new ATOM 55 N GLN A 6 -7.472 -3.640 -4.088 1.00 0.00 N ATOM 56 CA GLN A 6 -6.744 -4.584 -4.990 1.00 0.00 C ATOM 57 C GLN A 6 -7.039 -6.083 -4.601 1.00 0.00 C ATOM 58 O GLN A 6 -8.170 -6.423 -4.240 1.00 0.00 O ATOM 59 CB GLN A 6 -5.244 -4.191 -4.990 1.00 0.00 C ATOM 60 CG GLN A 6 -4.924 -2.762 -5.485 1.00 0.00 C ATOM 61 CD GLN A 6 -3.436 -2.416 -5.481 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.558 -3.163 -5.056 1.00 0.00 O ATOM 63 NE2 GLN A 6 -3.097 -1.243 -5.954 1.00 0.00 N ATOM 0 H GLN A 6 -6.959 -3.399 -3.240 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.098 -4.504 -6.018 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.859 -4.299 -3.976 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.701 -4.901 -5.614 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.310 -2.646 -6.498 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.454 -2.045 -4.858 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.813 -0.611 -6.311 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.117 -0.962 -5.966 1.00 0.00 H new ATOM 72 N THR A 7 -6.083 -7.020 -4.720 1.00 0.00 N ATOM 73 CA THR A 7 -6.257 -8.426 -4.227 1.00 0.00 C ATOM 74 C THR A 7 -4.874 -8.981 -3.757 1.00 0.00 C ATOM 75 O THR A 7 -4.287 -9.864 -4.388 1.00 0.00 O ATOM 76 CB THR A 7 -6.965 -9.288 -5.308 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.201 -8.686 -5.692 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.338 -10.687 -4.833 1.00 0.00 C ATOM 0 H THR A 7 -5.176 -6.844 -5.152 1.00 0.00 H new ATOM 0 HA THR A 7 -6.913 -8.459 -3.357 1.00 0.00 H new ATOM 0 HB THR A 7 -6.243 -9.353 -6.122 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.460 -8.016 -5.025 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.828 -11.228 -5.643 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.437 -11.222 -4.533 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.016 -10.614 -3.983 1.00 0.00 H new ATOM 86 N THR A 8 -4.337 -8.416 -2.659 1.00 0.00 N ATOM 87 CA THR A 8 -2.926 -8.664 -2.239 1.00 0.00 C ATOM 88 C THR A 8 -2.694 -8.309 -0.734 1.00 0.00 C ATOM 89 O THR A 8 -2.989 -7.198 -0.280 1.00 0.00 O ATOM 90 CB THR A 8 -1.909 -7.992 -3.212 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.576 -8.214 -2.762 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.068 -6.500 -3.469 1.00 0.00 C ATOM 0 H THR A 8 -4.849 -7.785 -2.042 1.00 0.00 H new ATOM 0 HA THR A 8 -2.738 -9.735 -2.314 1.00 0.00 H new ATOM 0 HB THR A 8 -2.130 -8.477 -4.163 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.053 -7.789 -3.381 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.296 -6.166 -4.162 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.051 -6.308 -3.900 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.971 -5.957 -2.529 1.00 0.00 H new ATOM 100 N CYS A 9 -2.138 -9.268 0.029 1.00 0.00 N ATOM 101 CA CYS A 9 -1.780 -9.086 1.453 1.00 0.00 C ATOM 102 C CYS A 9 -0.481 -8.277 1.728 1.00 0.00 C ATOM 103 O CYS A 9 -0.562 -7.177 2.288 1.00 0.00 O ATOM 104 CB CYS A 9 -1.793 -10.479 2.128 1.00 0.00 C ATOM 105 SG CYS A 9 -3.470 -10.829 2.687 1.00 0.00 S ATOM 0 H CYS A 9 -1.922 -10.200 -0.326 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.533 -8.439 1.903 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.461 -11.243 1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.101 -10.498 2.970 1.00 0.00 H new ATOM 110 N GLN A 10 0.698 -8.806 1.359 1.00 0.00 N ATOM 111 CA GLN A 10 2.002 -8.117 1.584 1.00 0.00 C ATOM 112 C GLN A 10 2.348 -7.069 0.483 1.00 0.00 C ATOM 113 O GLN A 10 3.282 -7.222 -0.308 1.00 0.00 O ATOM 114 CB GLN A 10 3.100 -9.175 1.861 1.00 0.00 C ATOM 115 CG GLN A 10 3.413 -10.200 0.753 1.00 0.00 C ATOM 116 CD GLN A 10 4.570 -11.125 1.110 1.00 0.00 C ATOM 117 OE1 GLN A 10 5.736 -10.825 0.880 1.00 0.00 O ATOM 118 NE2 GLN A 10 4.304 -12.279 1.675 1.00 0.00 N ATOM 0 H GLN A 10 0.786 -9.713 0.900 1.00 0.00 H new ATOM 0 HA GLN A 10 1.928 -7.496 2.476 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.023 -8.645 2.096 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.813 -9.728 2.756 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.523 -10.798 0.557 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.650 -9.669 -0.169 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.338 -12.540 1.871 1.00 0.00 H new ATOM 0 HE22 GLN A 10 5.064 -12.915 1.918 1.00 0.00 H new ATOM 127 N ALA A 11 1.568 -5.979 0.449 1.00 0.00 N ATOM 128 CA ALA A 11 1.560 -5.046 -0.701 1.00 0.00 C ATOM 129 C ALA A 11 2.392 -3.765 -0.454 1.00 0.00 C ATOM 130 O ALA A 11 1.862 -2.664 -0.266 1.00 0.00 O ATOM 131 CB ALA A 11 0.077 -4.790 -0.995 1.00 0.00 C ATOM 0 H ALA A 11 0.932 -5.717 1.202 1.00 0.00 H new ATOM 0 HA ALA A 11 2.056 -5.473 -1.572 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.014 -4.105 -1.838 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.414 -5.732 -1.239 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.397 -4.350 -0.118 1.00 0.00 H new ATOM 137 N ALA A 12 3.724 -3.918 -0.526 1.00 0.00 N ATOM 138 CA ALA A 12 4.675 -2.802 -0.315 1.00 0.00 C ATOM 139 C ALA A 12 4.629 -1.656 -1.366 1.00 0.00 C ATOM 140 O ALA A 12 4.649 -0.491 -0.974 1.00 0.00 O ATOM 141 CB ALA A 12 6.076 -3.422 -0.199 1.00 0.00 C ATOM 0 H ALA A 12 4.175 -4.810 -0.730 1.00 0.00 H new ATOM 0 HA ALA A 12 4.380 -2.285 0.598 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.811 -2.633 -0.042 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.100 -4.113 0.644 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.312 -3.961 -1.116 1.00 0.00 H new ATOM 147 N MET A 13 4.517 -1.972 -2.664 1.00 0.00 N ATOM 148 CA MET A 13 4.340 -0.958 -3.737 1.00 0.00 C ATOM 149 C MET A 13 2.972 -0.182 -3.697 1.00 0.00 C ATOM 150 O MET A 13 2.964 1.039 -3.865 1.00 0.00 O ATOM 151 CB MET A 13 4.526 -1.619 -5.128 1.00 0.00 C ATOM 152 CG MET A 13 5.894 -2.267 -5.386 1.00 0.00 C ATOM 153 SD MET A 13 5.988 -3.899 -4.629 1.00 0.00 S ATOM 154 CE MET A 13 7.698 -4.313 -5.011 1.00 0.00 C ATOM 0 H MET A 13 4.545 -2.932 -3.009 1.00 0.00 H new ATOM 0 HA MET A 13 5.109 -0.208 -3.554 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.756 -2.380 -5.253 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.354 -0.863 -5.894 1.00 0.00 H new ATOM 0 HG2 MET A 13 6.065 -2.350 -6.459 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.683 -1.631 -4.986 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.931 -5.301 -4.613 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.839 -4.315 -6.092 1.00 0.00 H new ATOM 0 HE3 MET A 13 8.361 -3.574 -4.560 1.00 0.00 H new ATOM 164 N CYS A 14 1.859 -0.890 -3.428 1.00 0.00 N ATOM 165 CA CYS A 14 0.547 -0.271 -3.110 1.00 0.00 C ATOM 166 C CYS A 14 0.562 0.713 -1.902 1.00 0.00 C ATOM 167 O CYS A 14 0.187 1.875 -2.061 1.00 0.00 O ATOM 168 CB CYS A 14 -0.401 -1.462 -2.868 1.00 0.00 C ATOM 169 SG CYS A 14 -2.072 -0.939 -2.471 1.00 0.00 S ATOM 0 H CYS A 14 1.838 -1.910 -3.424 1.00 0.00 H new ATOM 0 HA CYS A 14 0.228 0.369 -3.933 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.422 -2.092 -3.757 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.012 -2.073 -2.054 1.00 0.00 H new ATOM 174 N GLU A 15 1.035 0.254 -0.734 1.00 0.00 N ATOM 175 CA GLU A 15 1.162 1.093 0.482 1.00 0.00 C ATOM 176 C GLU A 15 2.248 2.219 0.422 1.00 0.00 C ATOM 177 O GLU A 15 1.991 3.303 0.947 1.00 0.00 O ATOM 178 CB GLU A 15 1.385 0.160 1.700 1.00 0.00 C ATOM 179 CG GLU A 15 0.147 -0.694 2.065 1.00 0.00 C ATOM 180 CD GLU A 15 0.399 -1.673 3.204 1.00 0.00 C ATOM 181 OE1 GLU A 15 1.405 -2.368 3.309 1.00 0.00 O ATOM 182 OE2 GLU A 15 -0.640 -1.721 4.085 1.00 0.00 O ATOM 0 H GLU A 15 1.342 -0.709 -0.599 1.00 0.00 H new ATOM 0 HA GLU A 15 0.229 1.649 0.572 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.224 -0.504 1.489 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.666 0.764 2.563 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.673 -0.031 2.341 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.174 -1.249 1.184 1.00 0.00 H new ATOM 190 N ALA A 16 3.406 2.007 -0.231 1.00 0.00 N ATOM 191 CA ALA A 16 4.390 3.090 -0.495 1.00 0.00 C ATOM 192 C ALA A 16 3.906 4.232 -1.440 1.00 0.00 C ATOM 193 O ALA A 16 4.111 5.400 -1.105 1.00 0.00 O ATOM 194 CB ALA A 16 5.680 2.442 -1.016 1.00 0.00 C ATOM 0 H ALA A 16 3.690 1.095 -0.589 1.00 0.00 H new ATOM 0 HA ALA A 16 4.552 3.605 0.452 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.420 3.216 -1.218 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.070 1.754 -0.266 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.467 1.895 -1.934 1.00 0.00 H new ATOM 200 N GLY A 17 3.222 3.916 -2.558 1.00 0.00 N ATOM 201 CA GLY A 17 2.446 4.926 -3.324 1.00 0.00 C ATOM 202 C GLY A 17 1.317 5.664 -2.572 1.00 0.00 C ATOM 203 O GLY A 17 1.215 6.889 -2.678 1.00 0.00 O ATOM 0 H GLY A 17 3.188 2.976 -2.953 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.144 5.672 -3.703 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.008 4.430 -4.190 1.00 0.00 H new ATOM 207 N CYS A 18 0.509 4.936 -1.787 1.00 0.00 N ATOM 208 CA CYS A 18 -0.462 5.539 -0.849 1.00 0.00 C ATOM 209 C CYS A 18 0.113 6.458 0.274 1.00 0.00 C ATOM 210 O CYS A 18 -0.480 7.504 0.540 1.00 0.00 O ATOM 211 CB CYS A 18 -1.322 4.398 -0.275 1.00 0.00 C ATOM 212 SG CYS A 18 -3.039 4.774 -0.615 1.00 0.00 S ATOM 0 H CYS A 18 0.507 3.916 -1.781 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.053 6.248 -1.429 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.044 3.446 -0.728 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.159 4.301 0.798 1.00 0.00 H new ATOM 217 N LYS A 19 1.248 6.102 0.897 1.00 0.00 N ATOM 218 CA LYS A 19 2.007 7.004 1.801 1.00 0.00 C ATOM 219 C LYS A 19 2.783 8.173 1.119 1.00 0.00 C ATOM 220 O LYS A 19 2.876 9.241 1.726 1.00 0.00 O ATOM 221 CB LYS A 19 2.924 6.084 2.638 1.00 0.00 C ATOM 222 CG LYS A 19 3.650 6.724 3.835 1.00 0.00 C ATOM 223 CD LYS A 19 2.678 7.227 4.912 1.00 0.00 C ATOM 224 CE LYS A 19 3.352 7.788 6.171 1.00 0.00 C ATOM 225 NZ LYS A 19 3.922 6.723 7.023 1.00 0.00 N ATOM 0 H LYS A 19 1.672 5.180 0.793 1.00 0.00 H new ATOM 0 HA LYS A 19 1.298 7.558 2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.323 5.254 3.010 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.676 5.659 1.973 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.330 5.995 4.276 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.260 7.556 3.483 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.046 8.002 4.479 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.022 6.406 5.202 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.143 8.480 5.880 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.624 8.360 6.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.366 7.149 7.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.165 6.077 7.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.636 6.193 6.484 1.00 0.00 H new ATOM 238 N GLY A 20 3.283 8.008 -0.120 1.00 0.00 N ATOM 239 CA GLY A 20 3.714 9.149 -0.973 1.00 0.00 C ATOM 240 C GLY A 20 2.676 10.262 -1.244 1.00 0.00 C ATOM 241 O GLY A 20 2.996 11.441 -1.084 1.00 0.00 O ATOM 0 H GLY A 20 3.402 7.096 -0.560 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.587 9.607 -0.508 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.038 8.749 -1.934 1.00 0.00 H new ATOM 245 N LEU A 21 1.437 9.892 -1.592 1.00 0.00 N ATOM 246 CA LEU A 21 0.262 10.796 -1.465 1.00 0.00 C ATOM 247 C LEU A 21 -0.118 11.206 0.013 1.00 0.00 C ATOM 248 O LEU A 21 -0.436 12.373 0.251 1.00 0.00 O ATOM 249 CB LEU A 21 -0.947 10.100 -2.146 1.00 0.00 C ATOM 250 CG LEU A 21 -0.867 9.940 -3.683 1.00 0.00 C ATOM 251 CD1 LEU A 21 -1.998 9.012 -4.153 1.00 0.00 C ATOM 252 CD2 LEU A 21 -0.979 11.279 -4.420 1.00 0.00 C ATOM 0 H LEU A 21 1.211 8.971 -1.967 1.00 0.00 H new ATOM 0 HA LEU A 21 0.532 11.734 -1.950 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.066 9.111 -1.704 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.847 10.666 -1.907 1.00 0.00 H new ATOM 0 HG LEU A 21 0.110 9.517 -3.917 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.947 8.895 -5.236 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.890 8.037 -3.678 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.961 9.444 -3.880 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.917 11.109 -5.495 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.934 11.747 -4.181 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.166 11.935 -4.109 1.00 0.00 H new ATOM 264 N GLY A 22 -0.085 10.259 0.961 1.00 0.00 N ATOM 265 CA GLY A 22 -0.204 10.535 2.408 1.00 0.00 C ATOM 266 C GLY A 22 -1.578 10.330 3.060 1.00 0.00 C ATOM 267 O GLY A 22 -1.937 11.138 3.918 1.00 0.00 O ATOM 0 H GLY A 22 0.026 9.268 0.747 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.514 9.903 2.931 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.098 11.568 2.579 1.00 0.00 H new ATOM 271 N LYS A 23 -2.342 9.289 2.669 1.00 0.00 N ATOM 272 CA LYS A 23 -3.787 9.212 3.007 1.00 0.00 C ATOM 273 C LYS A 23 -4.124 8.003 3.947 1.00 0.00 C ATOM 274 O LYS A 23 -4.490 8.234 5.102 1.00 0.00 O ATOM 275 CB LYS A 23 -4.728 9.246 1.780 1.00 0.00 C ATOM 276 CG LYS A 23 -4.420 10.106 0.549 1.00 0.00 C ATOM 277 CD LYS A 23 -4.098 11.577 0.814 1.00 0.00 C ATOM 278 CE LYS A 23 -4.210 12.424 -0.458 1.00 0.00 C ATOM 279 NZ LYS A 23 -3.530 13.718 -0.259 1.00 0.00 N ATOM 0 H LYS A 23 -1.993 8.499 2.127 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.983 10.130 3.562 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.827 8.218 1.430 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.708 9.555 2.143 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.576 9.660 0.023 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.276 10.059 -0.124 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.778 11.967 1.571 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.089 11.661 1.218 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.763 11.894 -1.299 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.259 12.588 -0.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.609 14.289 -1.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.975 14.226 0.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.526 13.553 -0.044 1.00 0.00 H new ATOM 292 N SER A 24 -4.067 6.740 3.473 1.00 0.00 N ATOM 293 CA SER A 24 -4.356 5.547 4.316 1.00 0.00 C ATOM 294 C SER A 24 -3.887 4.237 3.602 1.00 0.00 C ATOM 295 O SER A 24 -4.168 4.007 2.419 1.00 0.00 O ATOM 296 CB SER A 24 -5.855 5.406 4.691 1.00 0.00 C ATOM 297 OG SER A 24 -6.288 6.477 5.529 1.00 0.00 O ATOM 0 H SER A 24 -3.823 6.514 2.509 1.00 0.00 H new ATOM 0 HA SER A 24 -3.798 5.698 5.240 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.458 5.387 3.783 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.016 4.456 5.201 1.00 0.00 H new ATOM 0 HG SER A 24 -5.525 7.053 5.745 1.00 0.00 H new ATOM 303 N MET A 25 -3.193 3.388 4.366 1.00 0.00 N ATOM 304 CA MET A 25 -2.565 2.146 3.864 1.00 0.00 C ATOM 305 C MET A 25 -3.253 0.911 4.537 1.00 0.00 C ATOM 306 O MET A 25 -3.045 0.640 5.725 1.00 0.00 O ATOM 307 CB MET A 25 -1.072 2.171 4.283 1.00 0.00 C ATOM 308 CG MET A 25 -0.185 3.222 3.618 1.00 0.00 C ATOM 309 SD MET A 25 1.521 3.021 4.181 1.00 0.00 S ATOM 310 CE MET A 25 1.442 3.632 5.877 1.00 0.00 C ATOM 0 H MET A 25 -3.045 3.539 5.364 1.00 0.00 H new ATOM 0 HA MET A 25 -2.668 2.076 2.781 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.025 2.321 5.362 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.646 1.189 4.079 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.235 3.121 2.534 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.544 4.222 3.862 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.448 3.864 6.227 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.829 4.532 5.911 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.002 2.869 6.519 1.00 0.00 H new ATOM 320 N GLU A 26 -4.071 0.182 3.774 1.00 0.00 N ATOM 321 CA GLU A 26 -4.875 -0.946 4.323 1.00 0.00 C ATOM 322 C GLU A 26 -4.711 -2.234 3.453 1.00 0.00 C ATOM 323 O GLU A 26 -5.624 -2.631 2.720 1.00 0.00 O ATOM 324 CB GLU A 26 -6.355 -0.492 4.429 1.00 0.00 C ATOM 325 CG GLU A 26 -6.670 0.442 5.611 1.00 0.00 C ATOM 326 CD GLU A 26 -8.148 0.820 5.655 1.00 0.00 C ATOM 327 OE1 GLU A 26 -9.057 0.016 5.849 1.00 0.00 O ATOM 328 OE2 GLU A 26 -8.351 2.151 5.448 1.00 0.00 O ATOM 0 H GLU A 26 -4.204 0.341 2.775 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.516 -1.208 5.318 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.631 0.014 3.504 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.985 -1.378 4.508 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.392 -0.047 6.545 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.066 1.346 5.532 1.00 0.00 H new ATOM 336 N SER A 27 -3.557 -2.915 3.579 1.00 0.00 N ATOM 337 CA SER A 27 -3.339 -4.243 2.949 1.00 0.00 C ATOM 338 C SER A 27 -3.642 -5.454 3.864 1.00 0.00 C ATOM 339 O SER A 27 -3.550 -5.393 5.092 1.00 0.00 O ATOM 340 CB SER A 27 -1.963 -4.326 2.249 1.00 0.00 C ATOM 341 OG SER A 27 -0.893 -4.699 3.117 1.00 0.00 O ATOM 0 H SER A 27 -2.757 -2.572 4.111 1.00 0.00 H new ATOM 0 HA SER A 27 -4.097 -4.323 2.170 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.024 -5.047 1.434 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.735 -3.358 1.802 1.00 0.00 H new ATOM 0 HG SER A 27 -0.498 -5.541 2.807 1.00 0.00 H new ATOM 347 N CYS A 28 -4.042 -6.560 3.213 1.00 0.00 N ATOM 348 CA CYS A 28 -4.557 -7.787 3.878 1.00 0.00 C ATOM 349 C CYS A 28 -5.903 -7.685 4.667 1.00 0.00 C ATOM 350 O CYS A 28 -6.224 -8.568 5.465 1.00 0.00 O ATOM 351 CB CYS A 28 -3.420 -8.468 4.652 1.00 0.00 C ATOM 352 SG CYS A 28 -3.591 -10.258 4.605 1.00 0.00 S ATOM 0 H CYS A 28 -4.019 -6.636 2.196 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.885 -8.434 3.064 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.460 -8.179 4.224 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.424 -8.126 5.687 1.00 0.00 H new ATOM 357 N GLN A 29 -6.723 -6.666 4.365 1.00 0.00 N ATOM 358 CA GLN A 29 -8.061 -6.457 4.993 1.00 0.00 C ATOM 359 C GLN A 29 -9.098 -7.591 4.717 1.00 0.00 C ATOM 360 O GLN A 29 -9.801 -8.010 5.637 1.00 0.00 O ATOM 361 CB GLN A 29 -8.522 -5.042 4.561 1.00 0.00 C ATOM 362 CG GLN A 29 -9.652 -4.408 5.395 1.00 0.00 C ATOM 363 CD GLN A 29 -11.077 -4.669 4.936 1.00 0.00 C ATOM 364 OE1 GLN A 29 -11.636 -3.947 4.119 1.00 0.00 O ATOM 365 NE2 GLN A 29 -11.746 -5.670 5.454 1.00 0.00 N ATOM 0 H GLN A 29 -6.486 -5.953 3.675 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.980 -6.515 6.078 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.659 -4.377 4.592 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.849 -5.091 3.522 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.556 -4.763 6.421 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.494 -3.330 5.415 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.300 -6.283 6.136 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.713 -5.836 5.175 1.00 0.00 H new ATOM 374 N GLY A 30 -9.138 -8.097 3.478 1.00 0.00 N ATOM 375 CA GLY A 30 -9.650 -9.461 3.201 1.00 0.00 C ATOM 376 C GLY A 30 -8.985 -10.075 1.959 1.00 0.00 C ATOM 377 O GLY A 30 -9.659 -10.285 0.952 1.00 0.00 O ATOM 0 H GLY A 30 -8.825 -7.591 2.649 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.469 -10.100 4.065 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.729 -9.422 3.054 1.00 0.00 H new ATOM 381 N ASP A 31 -7.651 -10.287 2.014 1.00 0.00 N ATOM 382 CA ASP A 31 -6.790 -10.451 0.797 1.00 0.00 C ATOM 383 C ASP A 31 -6.990 -9.300 -0.251 1.00 0.00 C ATOM 384 O ASP A 31 -7.642 -9.477 -1.282 1.00 0.00 O ATOM 385 CB ASP A 31 -6.910 -11.861 0.175 1.00 0.00 C ATOM 386 CG ASP A 31 -6.335 -12.974 1.037 1.00 0.00 C ATOM 387 OD1 ASP A 31 -5.140 -13.089 1.290 1.00 0.00 O ATOM 388 OD2 ASP A 31 -7.292 -13.825 1.498 1.00 0.00 O ATOM 0 H ASP A 31 -7.134 -10.351 2.891 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.759 -10.359 1.139 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.962 -12.073 -0.018 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.402 -11.865 -0.790 1.00 0.00 H new ATOM 394 N THR A 32 -6.555 -8.081 0.096 1.00 0.00 N ATOM 395 CA THR A 32 -6.997 -6.829 -0.589 1.00 0.00 C ATOM 396 C THR A 32 -6.080 -5.672 -0.094 1.00 0.00 C ATOM 397 O THR A 32 -5.959 -5.454 1.115 1.00 0.00 O ATOM 398 CB THR A 32 -8.501 -6.521 -0.298 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.340 -7.549 -0.817 1.00 0.00 O ATOM 400 CG2 THR A 32 -9.028 -5.242 -0.935 1.00 0.00 C ATOM 0 H THR A 32 -5.891 -7.921 0.853 1.00 0.00 H new ATOM 0 HA THR A 32 -6.910 -6.944 -1.669 1.00 0.00 H new ATOM 0 HB THR A 32 -8.532 -6.433 0.788 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.808 -8.157 -1.372 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.079 -5.113 -0.677 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.457 -4.390 -0.566 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.926 -5.306 -2.018 1.00 0.00 H new ATOM 408 N CYS A 33 -5.498 -4.910 -1.036 1.00 0.00 N ATOM 409 CA CYS A 33 -4.860 -3.613 -0.715 1.00 0.00 C ATOM 410 C CYS A 33 -5.820 -2.448 -1.032 1.00 0.00 C ATOM 411 O CYS A 33 -5.962 -2.023 -2.180 1.00 0.00 O ATOM 412 CB CYS A 33 -3.494 -3.501 -1.400 1.00 0.00 C ATOM 413 SG CYS A 33 -2.691 -1.973 -0.870 1.00 0.00 S ATOM 0 H CYS A 33 -5.454 -5.165 -2.023 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.661 -3.554 0.355 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.874 -4.360 -1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.615 -3.506 -2.483 1.00 0.00 H new ATOM 418 N LYS A 34 -6.469 -1.946 0.021 1.00 0.00 N ATOM 419 CA LYS A 34 -7.234 -0.680 -0.021 1.00 0.00 C ATOM 420 C LYS A 34 -6.265 0.531 0.109 1.00 0.00 C ATOM 421 O LYS A 34 -5.837 0.905 1.207 1.00 0.00 O ATOM 422 CB LYS A 34 -8.263 -0.687 1.135 1.00 0.00 C ATOM 423 CG LYS A 34 -9.554 -1.456 0.817 1.00 0.00 C ATOM 424 CD LYS A 34 -10.362 -1.786 2.078 1.00 0.00 C ATOM 425 CE LYS A 34 -11.049 -0.590 2.738 1.00 0.00 C ATOM 426 NZ LYS A 34 -11.591 -0.995 4.049 1.00 0.00 N ATOM 0 H LYS A 34 -6.484 -2.401 0.934 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.759 -0.589 -0.972 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.799 -1.126 2.018 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.518 0.342 1.387 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.169 -0.864 0.139 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.304 -2.380 0.296 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -11.121 -2.525 1.822 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -9.697 -2.251 2.806 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -10.339 0.227 2.863 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.851 -0.220 2.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.544 -0.596 4.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -11.641 -2.033 4.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -10.971 -0.642 4.805 1.00 0.00 H new ATOM 439 N CYS A 35 -5.936 1.137 -1.035 1.00 0.00 N ATOM 440 CA CYS A 35 -5.206 2.418 -1.063 1.00 0.00 C ATOM 441 C CYS A 35 -6.199 3.599 -1.180 1.00 0.00 C ATOM 442 O CYS A 35 -6.848 3.775 -2.217 1.00 0.00 O ATOM 443 CB CYS A 35 -4.221 2.402 -2.249 1.00 0.00 C ATOM 444 SG CYS A 35 -3.477 4.040 -2.426 1.00 0.00 S ATOM 0 H CYS A 35 -6.162 0.765 -1.957 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.647 2.548 -0.136 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.446 1.653 -2.084 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.741 2.125 -3.166 1.00 0.00 H new ATOM 449 N LYS A 36 -6.256 4.457 -0.151 1.00 0.00 N ATOM 450 CA LYS A 36 -6.878 5.799 -0.292 1.00 0.00 C ATOM 451 C LYS A 36 -5.942 6.740 -1.107 1.00 0.00 C ATOM 452 O LYS A 36 -4.843 7.077 -0.662 1.00 0.00 O ATOM 453 CB LYS A 36 -7.232 6.286 1.125 1.00 0.00 C ATOM 454 CG LYS A 36 -8.036 7.598 1.129 1.00 0.00 C ATOM 455 CD LYS A 36 -8.372 8.066 2.551 1.00 0.00 C ATOM 456 CE LYS A 36 -9.131 9.404 2.604 1.00 0.00 C ATOM 457 NZ LYS A 36 -8.271 10.568 2.300 1.00 0.00 N ATOM 0 H LYS A 36 -5.887 4.258 0.779 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.803 5.779 -0.868 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.807 5.513 1.635 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.313 6.428 1.694 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.465 8.374 0.618 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.959 7.458 0.566 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.971 7.300 3.043 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.447 8.161 3.120 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.958 9.375 1.894 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.566 9.530 3.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.836 11.440 2.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.496 10.617 2.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -7.876 10.467 1.343 1.00 0.00 H new ATOM 470 N ALA A 37 -6.370 7.094 -2.325 1.00 0.00 N ATOM 471 CA ALA A 37 -5.529 7.846 -3.275 1.00 0.00 C ATOM 472 C ALA A 37 -6.125 9.233 -3.518 1.00 0.00 C ATOM 473 O ALA A 37 -5.605 10.267 -3.099 1.00 0.00 O ATOM 474 CB ALA A 37 -5.433 7.019 -4.560 1.00 0.00 C ATOM 0 H ALA A 37 -7.300 6.872 -2.681 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.526 8.006 -2.879 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.816 7.547 -5.287 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -4.983 6.051 -4.337 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.431 6.869 -4.972 1.00 0.00 H new TER 480 ALA A 37