USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 186 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 9 CYS SG : rot 170:sc= 0.0812 USER MOD Set 1.2: A 12 CYS SG : rot -51:sc= -1.33 USER MOD Set 1.3: A 16 ASN : amide:sc= -4.07 K(o=-5.1,f=-16!) USER MOD Set 1.4: A 20 THR OG1 : rot 96:sc= -0.358 USER MOD Set 1.5: A 23 CYS SG : rot 79:sc= 0.988 USER MOD Set 1.6: A 26 CYS SG : rot 180:sc= -0.388 USER MOD Set 2.1: A 6 MET CE :methyl -134:sc= -1.62 (180deg=-4.82!) USER MOD Set 2.2: A 15 MET CE :methyl 140:sc= -0.438 (180deg=-0.477) USER MOD Set 2.3: A 17 GLN : amide:sc= -2.18! C(o=-4.2!,f=-5.5!) USER MOD Single : A 10 GLN : amide:sc= -0.589 X(o=-0.59,f=-0.72) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -55:sc= 0.0385 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N ALA A 5 -11.787 1.891 2.656 1.00 0.00 N ATOM 47 CA ALA A 5 -10.767 2.850 3.059 1.00 0.00 C ATOM 48 C ALA A 5 -9.404 2.476 2.490 1.00 0.00 C ATOM 49 O ALA A 5 -8.883 1.392 2.759 1.00 0.00 O ATOM 50 CB ALA A 5 -10.697 2.941 4.576 1.00 0.00 C ATOM 0 HA ALA A 5 -11.045 3.825 2.658 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.931 3.661 4.862 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.662 3.264 4.966 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.448 1.963 4.988 1.00 0.00 H new ATOM 56 N MET A 6 -8.827 3.379 1.706 1.00 0.00 N ATOM 57 CA MET A 6 -7.525 3.146 1.102 1.00 0.00 C ATOM 58 C MET A 6 -6.420 3.256 2.145 1.00 0.00 C ATOM 59 O MET A 6 -6.683 3.547 3.312 1.00 0.00 O ATOM 60 CB MET A 6 -7.280 4.158 -0.015 1.00 0.00 C ATOM 61 CG MET A 6 -8.064 3.871 -1.284 1.00 0.00 C ATOM 62 SD MET A 6 -8.636 5.373 -2.102 1.00 0.00 S ATOM 63 CE MET A 6 -7.533 5.431 -3.512 1.00 0.00 C ATOM 0 H MET A 6 -9.243 4.281 1.475 1.00 0.00 H new ATOM 0 HA MET A 6 -7.514 2.138 0.687 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.541 5.153 0.345 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.216 4.174 -0.252 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.438 3.303 -1.972 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.922 3.244 -1.042 1.00 0.00 H new ATOM 0 HE1 MET A 6 -7.141 6.442 -3.626 1.00 0.00 H new ATOM 0 HE2 MET A 6 -6.707 4.737 -3.356 1.00 0.00 H new ATOM 0 HE3 MET A 6 -8.079 5.149 -4.413 1.00 0.00 H new ATOM 73 N TRP A 7 -5.184 3.035 1.716 1.00 0.00 N ATOM 74 CA TRP A 7 -4.043 3.125 2.620 1.00 0.00 C ATOM 75 C TRP A 7 -2.858 3.810 1.957 1.00 0.00 C ATOM 76 O TRP A 7 -2.775 3.896 0.732 1.00 0.00 O ATOM 77 CB TRP A 7 -3.627 1.742 3.136 1.00 0.00 C ATOM 78 CG TRP A 7 -3.366 0.722 2.061 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.294 -0.022 1.387 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.086 0.318 1.557 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.668 -0.861 0.493 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.314 -0.671 0.580 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.768 0.698 1.832 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.277 -1.285 -0.117 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.262 0.088 1.136 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.003 -0.893 0.172 1.00 0.00 C ATOM 0 H TRP A 7 -4.946 2.794 0.754 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.359 3.731 3.469 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.727 1.851 3.741 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.410 1.364 3.794 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.362 0.039 1.534 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.136 -1.517 -0.132 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.558 1.454 2.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.475 -2.044 -0.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.283 0.374 1.341 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.828 -1.350 -0.354 1.00 0.00 H new ATOM 97 N ALA A 8 -1.940 4.288 2.786 1.00 0.00 N ATOM 98 CA ALA A 8 -0.742 4.965 2.303 1.00 0.00 C ATOM 99 C ALA A 8 0.483 4.083 2.504 1.00 0.00 C ATOM 100 O ALA A 8 0.852 3.764 3.634 1.00 0.00 O ATOM 101 CB ALA A 8 -0.563 6.298 3.013 1.00 0.00 C ATOM 0 H ALA A 8 -2.002 4.219 3.802 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.857 5.156 1.236 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.335 6.791 2.641 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.429 6.931 2.822 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.467 6.129 4.085 1.00 0.00 H new ATOM 107 N CYS A 9 1.103 3.682 1.403 1.00 0.00 N ATOM 108 CA CYS A 9 2.277 2.827 1.454 1.00 0.00 C ATOM 109 C CYS A 9 3.460 3.543 2.086 1.00 0.00 C ATOM 110 O CYS A 9 3.497 4.772 2.146 1.00 0.00 O ATOM 111 CB CYS A 9 2.645 2.356 0.050 1.00 0.00 C ATOM 112 SG CYS A 9 3.838 0.995 0.017 1.00 0.00 S ATOM 0 H CYS A 9 0.810 3.937 0.460 1.00 0.00 H new ATOM 0 HA CYS A 9 2.034 1.964 2.074 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.738 2.042 -0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.055 3.198 -0.508 1.00 0.00 H new ATOM 0 HG CYS A 9 3.927 0.525 -1.192 1.00 0.00 H new ATOM 117 N GLN A 10 4.431 2.765 2.548 1.00 0.00 N ATOM 118 CA GLN A 10 5.622 3.323 3.167 1.00 0.00 C ATOM 119 C GLN A 10 6.871 2.940 2.376 1.00 0.00 C ATOM 120 O GLN A 10 7.938 2.719 2.948 1.00 0.00 O ATOM 121 CB GLN A 10 5.749 2.842 4.614 1.00 0.00 C ATOM 122 CG GLN A 10 4.802 3.546 5.573 1.00 0.00 C ATOM 123 CD GLN A 10 4.923 5.056 5.509 1.00 0.00 C ATOM 124 OE1 GLN A 10 5.666 5.665 6.278 1.00 0.00 O ATOM 125 NE2 GLN A 10 4.189 5.669 4.586 1.00 0.00 N ATOM 0 H GLN A 10 4.415 1.746 2.505 1.00 0.00 H new ATOM 0 HA GLN A 10 5.529 4.409 3.165 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.559 1.769 4.650 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.774 2.995 4.951 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.777 3.257 5.342 1.00 0.00 H new ATOM 0 HG3 GLN A 10 5.006 3.212 6.590 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.586 5.124 3.969 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.228 6.684 4.495 1.00 0.00 H new ATOM 134 N HIS A 11 6.729 2.875 1.055 1.00 0.00 N ATOM 135 CA HIS A 11 7.839 2.531 0.177 1.00 0.00 C ATOM 136 C HIS A 11 7.816 3.436 -1.044 1.00 0.00 C ATOM 137 O HIS A 11 8.775 4.156 -1.320 1.00 0.00 O ATOM 138 CB HIS A 11 7.754 1.064 -0.250 1.00 0.00 C ATOM 139 CG HIS A 11 9.089 0.397 -0.367 1.00 0.00 C ATOM 140 ND1 HIS A 11 10.041 0.787 -1.282 1.00 0.00 N ATOM 141 CD2 HIS A 11 9.619 -0.637 0.319 1.00 0.00 C ATOM 142 CE1 HIS A 11 11.108 0.018 -1.151 1.00 0.00 C ATOM 143 NE2 HIS A 11 10.880 -0.853 -0.187 1.00 0.00 N ATOM 0 H HIS A 11 5.851 3.057 0.569 1.00 0.00 H new ATOM 0 HA HIS A 11 8.775 2.674 0.716 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.146 0.518 0.472 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.241 1.002 -1.210 1.00 0.00 H new ATOM 0 HD2 HIS A 11 9.143 -1.191 1.115 1.00 0.00 H new ATOM 0 HE1 HIS A 11 12.014 0.091 -1.735 1.00 0.00 H new ATOM 0 HE2 HIS A 11 11.532 -1.570 0.131 1.00 0.00 H new ATOM 152 N CYS A 12 6.696 3.411 -1.755 1.00 0.00 N ATOM 153 CA CYS A 12 6.513 4.241 -2.923 1.00 0.00 C ATOM 154 C CYS A 12 5.939 5.589 -2.503 1.00 0.00 C ATOM 155 O CYS A 12 6.255 6.621 -3.089 1.00 0.00 O ATOM 156 CB CYS A 12 5.576 3.554 -3.908 1.00 0.00 C ATOM 157 SG CYS A 12 4.050 2.920 -3.182 1.00 0.00 S ATOM 0 H CYS A 12 5.897 2.816 -1.534 1.00 0.00 H new ATOM 0 HA CYS A 12 7.476 4.398 -3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.320 4.260 -4.698 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.109 2.728 -4.379 1.00 0.00 H new ATOM 0 HG CYS A 12 4.334 2.190 -2.144 1.00 0.00 H new ATOM 162 N THR A 13 5.101 5.548 -1.466 1.00 0.00 N ATOM 163 CA THR A 13 4.458 6.741 -0.904 1.00 0.00 C ATOM 164 C THR A 13 3.220 7.147 -1.701 1.00 0.00 C ATOM 165 O THR A 13 2.930 8.333 -1.867 1.00 0.00 O ATOM 166 CB THR A 13 5.459 7.907 -0.790 1.00 0.00 C ATOM 167 OG1 THR A 13 5.169 8.697 0.348 1.00 0.00 O ATOM 168 CG2 THR A 13 5.494 8.840 -1.989 1.00 0.00 C ATOM 0 H THR A 13 4.847 4.683 -0.989 1.00 0.00 H new ATOM 0 HA THR A 13 4.122 6.488 0.102 1.00 0.00 H new ATOM 0 HB THR A 13 6.432 7.421 -0.721 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.814 9.433 0.408 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.227 9.628 -1.816 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.770 8.277 -2.880 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.510 9.286 -2.132 1.00 0.00 H new ATOM 176 N PHE A 14 2.479 6.154 -2.172 1.00 0.00 N ATOM 177 CA PHE A 14 1.266 6.398 -2.930 1.00 0.00 C ATOM 178 C PHE A 14 0.071 5.772 -2.228 1.00 0.00 C ATOM 179 O PHE A 14 0.224 4.949 -1.327 1.00 0.00 O ATOM 180 CB PHE A 14 1.403 5.829 -4.339 1.00 0.00 C ATOM 181 CG PHE A 14 0.221 6.101 -5.225 1.00 0.00 C ATOM 182 CD1 PHE A 14 -0.120 7.401 -5.567 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.547 5.058 -5.717 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.206 7.653 -6.382 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.635 5.306 -6.533 1.00 0.00 C ATOM 186 CZ PHE A 14 -1.965 6.605 -6.866 1.00 0.00 C ATOM 0 H PHE A 14 2.701 5.167 -2.040 1.00 0.00 H new ATOM 0 HA PHE A 14 1.108 7.474 -2.998 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.296 6.247 -4.803 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.553 4.752 -4.272 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.470 8.225 -5.192 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.293 4.040 -5.460 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.462 8.670 -6.641 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.226 4.485 -6.910 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.815 6.801 -7.503 1.00 0.00 H new ATOM 196 N MET A 15 -1.117 6.163 -2.656 1.00 0.00 N ATOM 197 CA MET A 15 -2.346 5.634 -2.077 1.00 0.00 C ATOM 198 C MET A 15 -2.721 4.333 -2.755 1.00 0.00 C ATOM 199 O MET A 15 -2.370 4.097 -3.911 1.00 0.00 O ATOM 200 CB MET A 15 -3.483 6.648 -2.202 1.00 0.00 C ATOM 201 CG MET A 15 -4.771 6.205 -1.526 1.00 0.00 C ATOM 202 SD MET A 15 -5.799 7.594 -1.009 1.00 0.00 S ATOM 203 CE MET A 15 -5.763 8.608 -2.484 1.00 0.00 C ATOM 0 H MET A 15 -1.260 6.844 -3.402 1.00 0.00 H new ATOM 0 HA MET A 15 -2.176 5.443 -1.017 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.163 7.596 -1.769 1.00 0.00 H new ATOM 0 HB3 MET A 15 -3.681 6.831 -3.258 1.00 0.00 H new ATOM 0 HG2 MET A 15 -5.338 5.574 -2.211 1.00 0.00 H new ATOM 0 HG3 MET A 15 -4.529 5.594 -0.656 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.751 9.034 -2.657 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.039 9.412 -2.355 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.477 7.996 -3.339 1.00 0.00 H new ATOM 213 N ASN A 16 -3.400 3.477 -2.016 1.00 0.00 N ATOM 214 CA ASN A 16 -3.781 2.180 -2.529 1.00 0.00 C ATOM 215 C ASN A 16 -5.198 1.800 -2.098 1.00 0.00 C ATOM 216 O ASN A 16 -5.679 2.246 -1.059 1.00 0.00 O ATOM 217 CB ASN A 16 -2.781 1.161 -2.015 1.00 0.00 C ATOM 218 CG ASN A 16 -2.472 0.081 -3.027 1.00 0.00 C ATOM 219 OD1 ASN A 16 -2.933 -1.049 -2.907 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.676 0.429 -4.029 1.00 0.00 N ATOM 0 H ASN A 16 -3.698 3.659 -1.058 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.776 2.206 -3.619 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.857 1.671 -1.741 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.172 0.701 -1.107 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.423 -0.256 -4.741 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.316 1.382 -4.087 1.00 0.00 H new ATOM 227 N GLN A 17 -5.857 0.973 -2.904 1.00 0.00 N ATOM 228 CA GLN A 17 -7.217 0.537 -2.607 1.00 0.00 C ATOM 229 C GLN A 17 -7.264 -0.324 -1.345 1.00 0.00 C ATOM 230 O GLN A 17 -6.241 -0.846 -0.900 1.00 0.00 O ATOM 231 CB GLN A 17 -7.791 -0.235 -3.788 1.00 0.00 C ATOM 232 CG GLN A 17 -8.475 0.647 -4.820 1.00 0.00 C ATOM 233 CD GLN A 17 -9.840 1.128 -4.368 1.00 0.00 C ATOM 234 OE1 GLN A 17 -10.784 0.344 -4.262 1.00 0.00 O ATOM 235 NE2 GLN A 17 -9.951 2.423 -4.098 1.00 0.00 N ATOM 0 H GLN A 17 -5.471 0.591 -3.768 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.822 1.426 -2.430 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.988 -0.790 -4.273 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.507 -0.968 -3.418 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -7.842 1.509 -5.031 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.580 0.093 -5.753 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.142 3.036 -4.200 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -10.845 2.805 -3.789 1.00 0.00 H new ATOM 244 N PRO A 18 -8.460 -0.480 -0.746 1.00 0.00 N ATOM 245 CA PRO A 18 -8.641 -1.277 0.475 1.00 0.00 C ATOM 246 C PRO A 18 -8.521 -2.779 0.229 1.00 0.00 C ATOM 247 O PRO A 18 -8.477 -3.568 1.174 1.00 0.00 O ATOM 248 CB PRO A 18 -10.063 -0.927 0.916 1.00 0.00 C ATOM 249 CG PRO A 18 -10.764 -0.544 -0.339 1.00 0.00 C ATOM 250 CD PRO A 18 -9.728 0.114 -1.209 1.00 0.00 C ATOM 0 HA PRO A 18 -7.874 -1.053 1.216 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.548 -1.776 1.398 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -10.064 -0.109 1.636 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.188 -1.419 -0.831 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.590 0.137 -0.132 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.904 -0.089 -2.265 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.731 1.197 -1.088 1.00 0.00 H new ATOM 258 N GLY A 19 -8.463 -3.174 -1.039 1.00 0.00 N ATOM 259 CA GLY A 19 -8.344 -4.582 -1.373 1.00 0.00 C ATOM 260 C GLY A 19 -6.985 -4.920 -1.952 1.00 0.00 C ATOM 261 O GLY A 19 -6.633 -6.091 -2.090 1.00 0.00 O ATOM 0 H GLY A 19 -8.496 -2.545 -1.841 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.515 -5.181 -0.479 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.120 -4.850 -2.090 1.00 0.00 H new ATOM 265 N THR A 20 -6.222 -3.888 -2.290 1.00 0.00 N ATOM 266 CA THR A 20 -4.894 -4.062 -2.859 1.00 0.00 C ATOM 267 C THR A 20 -3.831 -4.021 -1.773 1.00 0.00 C ATOM 268 O THR A 20 -2.926 -3.191 -1.816 1.00 0.00 O ATOM 269 CB THR A 20 -4.625 -2.964 -3.882 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.161 -1.729 -3.443 1.00 0.00 O ATOM 271 CG2 THR A 20 -5.211 -3.257 -5.239 1.00 0.00 C ATOM 0 H THR A 20 -6.505 -2.914 -2.178 1.00 0.00 H new ATOM 0 HA THR A 20 -4.853 -5.036 -3.347 1.00 0.00 H new ATOM 0 HB THR A 20 -3.540 -2.915 -3.974 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.458 -1.204 -3.006 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.983 -2.436 -5.919 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.783 -4.180 -5.629 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.292 -3.367 -5.152 1.00 0.00 H new ATOM 279 N GLY A 21 -3.938 -4.919 -0.799 1.00 0.00 N ATOM 280 CA GLY A 21 -2.966 -4.959 0.278 1.00 0.00 C ATOM 281 C GLY A 21 -1.545 -4.814 -0.224 1.00 0.00 C ATOM 282 O GLY A 21 -0.686 -4.268 0.466 1.00 0.00 O ATOM 0 H GLY A 21 -4.678 -5.618 -0.736 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.181 -4.161 0.988 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.064 -5.901 0.818 1.00 0.00 H new ATOM 286 N HIS A 22 -1.301 -5.288 -1.440 1.00 0.00 N ATOM 287 CA HIS A 22 0.021 -5.186 -2.033 1.00 0.00 C ATOM 288 C HIS A 22 0.285 -3.734 -2.432 1.00 0.00 C ATOM 289 O HIS A 22 0.420 -2.878 -1.567 1.00 0.00 O ATOM 290 CB HIS A 22 0.150 -6.130 -3.232 1.00 0.00 C ATOM 291 CG HIS A 22 0.279 -7.572 -2.848 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.709 -8.265 -2.180 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.290 -8.453 -3.040 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.312 -9.509 -1.978 1.00 0.00 C ATOM 295 NE2 HIS A 22 0.896 -9.648 -2.492 1.00 0.00 N ATOM 0 H HIS A 22 -1.998 -5.743 -2.029 1.00 0.00 H new ATOM 0 HA HIS A 22 0.772 -5.488 -1.303 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.723 -6.010 -3.874 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.021 -5.840 -3.820 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.230 -8.253 -3.532 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.879 -10.280 -1.478 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.448 -10.506 -2.483 1.00 0.00 H new ATOM 304 N CYS A 23 0.343 -3.445 -3.729 1.00 0.00 N ATOM 305 CA CYS A 23 0.566 -2.082 -4.189 1.00 0.00 C ATOM 306 C CYS A 23 0.705 -2.024 -5.704 1.00 0.00 C ATOM 307 O CYS A 23 1.067 -3.009 -6.348 1.00 0.00 O ATOM 308 CB CYS A 23 1.809 -1.483 -3.534 1.00 0.00 C ATOM 309 SG CYS A 23 1.531 0.142 -2.794 1.00 0.00 S ATOM 0 H CYS A 23 0.239 -4.133 -4.475 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.306 -1.495 -3.899 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.168 -2.166 -2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.599 -1.402 -4.281 1.00 0.00 H new ATOM 0 HG CYS A 23 0.949 -0.000 -1.640 1.00 0.00 H new ATOM 314 N GLU A 24 0.425 -0.853 -6.263 1.00 0.00 N ATOM 315 CA GLU A 24 0.529 -0.644 -7.699 1.00 0.00 C ATOM 316 C GLU A 24 1.726 0.246 -8.018 1.00 0.00 C ATOM 317 O GLU A 24 1.768 0.902 -9.057 1.00 0.00 O ATOM 318 CB GLU A 24 -0.756 -0.013 -8.241 1.00 0.00 C ATOM 319 CG GLU A 24 -1.606 -0.972 -9.059 1.00 0.00 C ATOM 320 CD GLU A 24 -3.088 -0.818 -8.784 1.00 0.00 C ATOM 321 OE1 GLU A 24 -3.678 0.182 -9.242 1.00 0.00 O ATOM 322 OE2 GLU A 24 -3.661 -1.700 -8.108 1.00 0.00 O ATOM 0 H GLU A 24 0.123 -0.031 -5.740 1.00 0.00 H new ATOM 0 HA GLU A 24 0.672 -1.611 -8.180 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.347 0.362 -7.406 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.496 0.847 -8.859 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.418 -0.804 -10.119 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.304 -1.996 -8.840 1.00 0.00 H new ATOM 329 N MET A 25 2.701 0.258 -7.111 1.00 0.00 N ATOM 330 CA MET A 25 3.900 1.058 -7.288 1.00 0.00 C ATOM 331 C MET A 25 5.134 0.222 -6.983 1.00 0.00 C ATOM 332 O MET A 25 5.992 0.031 -7.844 1.00 0.00 O ATOM 333 CB MET A 25 3.858 2.290 -6.384 1.00 0.00 C ATOM 334 CG MET A 25 3.377 3.547 -7.091 1.00 0.00 C ATOM 335 SD MET A 25 1.646 3.449 -7.582 1.00 0.00 S ATOM 336 CE MET A 25 1.702 4.243 -9.186 1.00 0.00 C ATOM 0 H MET A 25 2.679 -0.281 -6.245 1.00 0.00 H new ATOM 0 HA MET A 25 3.948 1.392 -8.324 1.00 0.00 H new ATOM 0 HB2 MET A 25 3.203 2.087 -5.537 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.855 2.469 -5.981 1.00 0.00 H new ATOM 0 HG2 MET A 25 3.516 4.405 -6.433 1.00 0.00 H new ATOM 0 HG3 MET A 25 3.992 3.720 -7.974 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.702 4.259 -9.619 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.066 5.264 -9.074 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.373 3.689 -9.843 1.00 0.00 H new ATOM 346 N CYS A 26 5.218 -0.285 -5.755 1.00 0.00 N ATOM 347 CA CYS A 26 6.344 -1.105 -5.362 1.00 0.00 C ATOM 348 C CYS A 26 6.126 -2.561 -5.765 1.00 0.00 C ATOM 349 O CYS A 26 7.005 -3.181 -6.363 1.00 0.00 O ATOM 350 CB CYS A 26 6.569 -1.008 -3.856 1.00 0.00 C ATOM 351 SG CYS A 26 5.073 -1.119 -2.852 1.00 0.00 S ATOM 0 H CYS A 26 4.521 -0.140 -5.025 1.00 0.00 H new ATOM 0 HA CYS A 26 7.229 -0.734 -5.879 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.251 -1.803 -3.554 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.065 -0.062 -3.638 1.00 0.00 H new ATOM 0 HG CYS A 26 5.387 -1.026 -1.594 1.00 0.00 H new ATOM 356 N SER A 27 4.954 -3.101 -5.411 1.00 0.00 N ATOM 357 CA SER A 27 4.596 -4.493 -5.702 1.00 0.00 C ATOM 358 C SER A 27 4.893 -5.342 -4.482 1.00 0.00 C ATOM 359 O SER A 27 5.325 -6.489 -4.583 1.00 0.00 O ATOM 360 CB SER A 27 5.346 -5.035 -6.919 1.00 0.00 C ATOM 361 OG SER A 27 4.706 -6.186 -7.442 1.00 0.00 O ATOM 0 H SER A 27 4.228 -2.585 -4.915 1.00 0.00 H new ATOM 0 HA SER A 27 3.533 -4.533 -5.939 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.402 -4.265 -7.688 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.370 -5.280 -6.639 1.00 0.00 H new ATOM 0 HG SER A 27 4.603 -6.854 -6.732 1.00 0.00 H new ATOM 367 N LEU A 28 4.673 -4.734 -3.327 1.00 0.00 N ATOM 368 CA LEU A 28 4.919 -5.364 -2.055 1.00 0.00 C ATOM 369 C LEU A 28 3.638 -5.419 -1.233 1.00 0.00 C ATOM 370 O LEU A 28 2.636 -4.813 -1.599 1.00 0.00 O ATOM 371 CB LEU A 28 5.980 -4.558 -1.324 1.00 0.00 C ATOM 372 CG LEU A 28 7.411 -5.061 -1.479 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.393 -4.091 -0.836 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.569 -6.451 -0.881 1.00 0.00 C ATOM 0 H LEU A 28 4.316 -3.781 -3.254 1.00 0.00 H new ATOM 0 HA LEU A 28 5.264 -6.387 -2.206 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.936 -3.528 -1.677 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.732 -4.542 -0.263 1.00 0.00 H new ATOM 0 HG LEU A 28 7.632 -5.123 -2.545 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.409 -4.468 -0.957 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.308 -3.116 -1.316 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.166 -3.994 0.226 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.599 -6.786 -1.005 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.323 -6.421 0.180 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.899 -7.144 -1.389 1.00 0.00 H new ATOM 386 N PRO A 29 3.662 -6.142 -0.105 1.00 0.00 N ATOM 387 CA PRO A 29 2.501 -6.276 0.776 1.00 0.00 C ATOM 388 C PRO A 29 2.297 -5.053 1.666 1.00 0.00 C ATOM 389 O PRO A 29 3.209 -4.246 1.847 1.00 0.00 O ATOM 390 CB PRO A 29 2.854 -7.499 1.620 1.00 0.00 C ATOM 391 CG PRO A 29 4.344 -7.493 1.688 1.00 0.00 C ATOM 392 CD PRO A 29 4.830 -6.881 0.398 1.00 0.00 C ATOM 0 HA PRO A 29 1.570 -6.372 0.218 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.412 -7.435 2.614 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.482 -8.416 1.164 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.691 -6.916 2.546 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.731 -8.505 1.807 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.680 -6.219 0.565 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.155 -7.644 -0.309 1.00 0.00 H new ATOM 400 N ARG A 30 1.095 -4.926 2.223 1.00 0.00 N ATOM 401 CA ARG A 30 0.770 -3.807 3.100 1.00 0.00 C ATOM 402 C ARG A 30 1.488 -3.926 4.434 1.00 0.00 C ATOM 403 O ARG A 30 1.476 -2.999 5.245 1.00 0.00 O ATOM 404 CB ARG A 30 -0.740 -3.737 3.319 1.00 0.00 C ATOM 405 CG ARG A 30 -1.307 -2.329 3.217 1.00 0.00 C ATOM 406 CD ARG A 30 -2.827 -2.336 3.260 1.00 0.00 C ATOM 407 NE ARG A 30 -3.343 -3.218 4.303 1.00 0.00 N ATOM 408 CZ ARG A 30 -3.314 -2.927 5.602 1.00 0.00 C ATOM 409 NH1 ARG A 30 -2.795 -1.778 6.019 1.00 0.00 N ATOM 410 NH2 ARG A 30 -3.806 -3.784 6.486 1.00 0.00 N ATOM 0 H ARG A 30 0.330 -5.586 2.082 1.00 0.00 H new ATOM 0 HA ARG A 30 1.107 -2.889 2.618 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.235 -4.373 2.585 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.975 -4.144 4.303 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.922 -1.720 4.035 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.970 -1.866 2.289 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.189 -1.322 3.431 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.215 -2.654 2.292 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.750 -4.110 4.020 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.417 -1.114 5.343 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.775 -1.559 7.015 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.207 -4.667 6.171 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.783 -3.560 7.481 1.00 0.00 H new ATOM 424 N THR A 31 2.105 -5.071 4.653 1.00 0.00 N ATOM 425 CA THR A 31 2.826 -5.326 5.887 1.00 0.00 C ATOM 426 C THR A 31 4.039 -6.218 5.632 1.00 0.00 C ATOM 427 O THR A 31 3.911 -7.316 5.090 1.00 0.00 O ATOM 428 CB THR A 31 1.890 -5.976 6.908 1.00 0.00 C ATOM 429 OG1 THR A 31 0.921 -5.046 7.358 1.00 0.00 O ATOM 430 CG2 THR A 31 2.602 -6.521 8.129 1.00 0.00 C ATOM 0 H THR A 31 2.122 -5.845 3.988 1.00 0.00 H new ATOM 0 HA THR A 31 3.184 -4.377 6.285 1.00 0.00 H new ATOM 0 HB THR A 31 1.430 -6.811 6.380 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.330 -5.479 8.009 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.873 -6.966 8.807 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.322 -7.279 7.822 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.123 -5.710 8.638 1.00 0.00 H new