USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 227 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 23 SER OG : rot -173:sc= 0.216 USER MOD Set 1.2: A 26 HIS : no HD1:sc= 0.439 K(o=0.91,f=-0.36) USER MOD Set 1.3: A 30 LYS NZ :NH3+ -134:sc= 0.254 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 40:sc= 0.0559 USER MOD Single : A 13 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0107) USER MOD Single : A 14 ASN : amide:sc=-0.00253 X(o=-0.0025,f=-0.0025) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 22.655 3.534 -2.647 1.00 0.00 N ATOM 19 CA CYS A 2 21.368 2.930 -2.962 1.00 0.00 C ATOM 20 C CYS A 2 21.416 1.403 -2.783 1.00 0.00 C ATOM 21 O CYS A 2 22.417 0.855 -2.318 1.00 0.00 O ATOM 22 CB CYS A 2 20.957 3.376 -4.373 1.00 0.00 C ATOM 23 SG CYS A 2 21.979 2.761 -5.739 1.00 0.00 S ATOM 0 HA CYS A 2 20.600 3.271 -2.267 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.928 3.060 -4.546 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.965 4.466 -4.403 1.00 0.00 H new ATOM 28 N LYS A 3 20.309 0.727 -3.123 1.00 0.00 N ATOM 29 CA LYS A 3 20.070 -0.685 -2.852 1.00 0.00 C ATOM 30 C LYS A 3 19.800 -1.405 -4.175 1.00 0.00 C ATOM 31 O LYS A 3 18.805 -1.129 -4.845 1.00 0.00 O ATOM 32 CB LYS A 3 18.916 -0.785 -1.839 1.00 0.00 C ATOM 33 CG LYS A 3 18.697 -2.164 -1.205 1.00 0.00 C ATOM 34 CD LYS A 3 19.938 -2.665 -0.453 1.00 0.00 C ATOM 35 CE LYS A 3 19.554 -3.768 0.532 1.00 0.00 C ATOM 36 NZ LYS A 3 20.740 -4.365 1.166 1.00 0.00 N ATOM 0 H LYS A 3 19.532 1.171 -3.612 1.00 0.00 H new ATOM 0 HA LYS A 3 20.935 -1.177 -2.407 1.00 0.00 H new ATOM 0 HB2 LYS A 3 19.096 -0.064 -1.041 1.00 0.00 H new ATOM 0 HB3 LYS A 3 17.994 -0.485 -2.337 1.00 0.00 H new ATOM 0 HG2 LYS A 3 17.853 -2.115 -0.517 1.00 0.00 H new ATOM 0 HG3 LYS A 3 18.432 -2.881 -1.982 1.00 0.00 H new ATOM 0 HD2 LYS A 3 20.674 -3.043 -1.163 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.406 -1.838 0.081 1.00 0.00 H new ATOM 0 HE2 LYS A 3 18.898 -3.359 1.300 1.00 0.00 H new ATOM 0 HE3 LYS A 3 18.991 -4.542 0.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 20.442 -5.110 1.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 21.354 -4.777 0.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 21.264 -3.631 1.684 1.00 0.00 H new ATOM 50 N GLY A 4 20.724 -2.294 -4.566 1.00 0.00 N ATOM 51 CA GLY A 4 20.751 -2.931 -5.875 1.00 0.00 C ATOM 52 C GLY A 4 19.626 -3.945 -6.084 1.00 0.00 C ATOM 53 O GLY A 4 18.856 -4.246 -5.173 1.00 0.00 O ATOM 0 H GLY A 4 21.489 -2.592 -3.960 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.684 -2.163 -6.645 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.710 -3.432 -6.007 1.00 0.00 H new ATOM 57 N PHE A 5 19.548 -4.457 -7.317 1.00 0.00 N ATOM 58 CA PHE A 5 18.549 -5.378 -7.802 1.00 0.00 C ATOM 59 C PHE A 5 18.581 -6.705 -7.034 1.00 0.00 C ATOM 60 O PHE A 5 19.616 -7.369 -6.957 1.00 0.00 O ATOM 61 CB PHE A 5 18.834 -5.571 -9.295 1.00 0.00 C ATOM 62 CG PHE A 5 17.923 -6.569 -9.958 1.00 0.00 C ATOM 63 CD1 PHE A 5 16.531 -6.387 -9.893 1.00 0.00 C ATOM 64 CD2 PHE A 5 18.466 -7.707 -10.582 1.00 0.00 C ATOM 65 CE1 PHE A 5 15.676 -7.351 -10.443 1.00 0.00 C ATOM 66 CE2 PHE A 5 17.611 -8.665 -11.143 1.00 0.00 C ATOM 67 CZ PHE A 5 16.222 -8.481 -11.066 1.00 0.00 C ATOM 0 H PHE A 5 20.229 -4.216 -8.037 1.00 0.00 H new ATOM 0 HA PHE A 5 17.544 -4.984 -7.648 1.00 0.00 H new ATOM 0 HB2 PHE A 5 18.738 -4.611 -9.802 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.867 -5.895 -9.420 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.121 -5.506 -9.420 1.00 0.00 H new ATOM 0 HD2 PHE A 5 19.537 -7.842 -10.628 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.605 -7.224 -10.387 1.00 0.00 H new ATOM 0 HE2 PHE A 5 18.018 -9.538 -11.631 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.563 -9.222 -11.494 1.00 0.00 H new ATOM 77 N GLY A 6 17.421 -7.067 -6.472 1.00 0.00 N ATOM 78 CA GLY A 6 17.187 -8.293 -5.720 1.00 0.00 C ATOM 79 C GLY A 6 17.455 -8.152 -4.217 1.00 0.00 C ATOM 80 O GLY A 6 17.183 -9.096 -3.475 1.00 0.00 O ATOM 0 H GLY A 6 16.587 -6.483 -6.535 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.154 -8.609 -5.868 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.822 -9.082 -6.121 1.00 0.00 H new ATOM 84 N LYS A 7 17.995 -7.006 -3.773 1.00 0.00 N ATOM 85 CA LYS A 7 18.403 -6.766 -2.395 1.00 0.00 C ATOM 86 C LYS A 7 17.234 -6.166 -1.606 1.00 0.00 C ATOM 87 O LYS A 7 16.566 -5.248 -2.086 1.00 0.00 O ATOM 88 CB LYS A 7 19.635 -5.846 -2.357 1.00 0.00 C ATOM 89 CG LYS A 7 20.826 -6.287 -3.227 1.00 0.00 C ATOM 90 CD LYS A 7 21.378 -7.664 -2.835 1.00 0.00 C ATOM 91 CE LYS A 7 22.609 -7.986 -3.683 1.00 0.00 C ATOM 92 NZ LYS A 7 23.181 -9.294 -3.324 1.00 0.00 N ATOM 0 H LYS A 7 18.161 -6.206 -4.384 1.00 0.00 H new ATOM 0 HA LYS A 7 18.680 -7.712 -1.929 1.00 0.00 H new ATOM 0 HB2 LYS A 7 19.330 -4.848 -2.671 1.00 0.00 H new ATOM 0 HB3 LYS A 7 19.974 -5.766 -1.324 1.00 0.00 H new ATOM 0 HG2 LYS A 7 20.517 -6.310 -4.272 1.00 0.00 H new ATOM 0 HG3 LYS A 7 21.622 -5.546 -3.146 1.00 0.00 H new ATOM 0 HD2 LYS A 7 21.641 -7.674 -1.777 1.00 0.00 H new ATOM 0 HD3 LYS A 7 20.614 -8.428 -2.981 1.00 0.00 H new ATOM 0 HE2 LYS A 7 22.336 -7.984 -4.738 1.00 0.00 H new ATOM 0 HE3 LYS A 7 23.361 -7.209 -3.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 24.014 -9.483 -3.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 23.463 -9.287 -2.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 22.471 -10.038 -3.478 1.00 0.00 H new ATOM 106 N SER A 8 16.991 -6.712 -0.405 1.00 0.00 N ATOM 107 CA SER A 8 15.846 -6.405 0.446 1.00 0.00 C ATOM 108 C SER A 8 15.822 -4.927 0.852 1.00 0.00 C ATOM 109 O SER A 8 16.729 -4.452 1.535 1.00 0.00 O ATOM 110 CB SER A 8 15.870 -7.325 1.672 1.00 0.00 C ATOM 111 OG SER A 8 14.726 -7.115 2.472 1.00 0.00 O ATOM 0 H SER A 8 17.614 -7.405 0.010 1.00 0.00 H new ATOM 0 HA SER A 8 14.930 -6.584 -0.116 1.00 0.00 H new ATOM 0 HB2 SER A 8 15.911 -8.366 1.352 1.00 0.00 H new ATOM 0 HB3 SER A 8 16.770 -7.136 2.258 1.00 0.00 H new ATOM 0 HG SER A 8 13.943 -6.987 1.896 1.00 0.00 H new ATOM 117 N CYS A 9 14.778 -4.212 0.411 1.00 0.00 N ATOM 118 CA CYS A 9 14.645 -2.767 0.571 1.00 0.00 C ATOM 119 C CYS A 9 14.251 -2.354 1.993 1.00 0.00 C ATOM 120 O CYS A 9 13.796 -3.164 2.803 1.00 0.00 O ATOM 121 CB CYS A 9 13.597 -2.229 -0.414 1.00 0.00 C ATOM 122 SG CYS A 9 11.871 -2.614 0.008 1.00 0.00 S ATOM 0 H CYS A 9 13.989 -4.636 -0.076 1.00 0.00 H new ATOM 0 HA CYS A 9 15.626 -2.339 0.366 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.706 -1.146 -0.480 1.00 0.00 H new ATOM 0 HB3 CYS A 9 13.811 -2.632 -1.404 1.00 0.00 H new ATOM 127 N VAL A 10 14.350 -1.040 2.228 1.00 0.00 N ATOM 128 CA VAL A 10 13.551 -0.327 3.218 1.00 0.00 C ATOM 129 C VAL A 10 12.107 -0.301 2.691 1.00 0.00 C ATOM 130 O VAL A 10 11.918 0.154 1.560 1.00 0.00 O ATOM 131 CB VAL A 10 14.095 1.108 3.397 1.00 0.00 C ATOM 132 CG1 VAL A 10 13.118 2.008 4.176 1.00 0.00 C ATOM 133 CG2 VAL A 10 15.438 1.073 4.137 1.00 0.00 C ATOM 0 H VAL A 10 15.000 -0.437 1.724 1.00 0.00 H new ATOM 0 HA VAL A 10 13.593 -0.817 4.191 1.00 0.00 H new ATOM 0 HB VAL A 10 14.222 1.528 2.399 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.544 3.006 4.276 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.172 2.070 3.638 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.945 1.586 5.166 1.00 0.00 H new ATOM 0 HG21 VAL A 10 15.813 2.089 4.258 1.00 0.00 H new ATOM 0 HG22 VAL A 10 15.301 0.617 5.118 1.00 0.00 H new ATOM 0 HG23 VAL A 10 16.155 0.488 3.562 1.00 0.00 H new ATOM 143 N PRO A 11 11.100 -0.763 3.465 1.00 0.00 N ATOM 144 CA PRO A 11 9.700 -0.787 3.051 1.00 0.00 C ATOM 145 C PRO A 11 9.126 0.637 2.993 1.00 0.00 C ATOM 146 O PRO A 11 8.566 1.154 3.960 1.00 0.00 O ATOM 147 CB PRO A 11 8.988 -1.698 4.056 1.00 0.00 C ATOM 148 CG PRO A 11 9.816 -1.536 5.329 1.00 0.00 C ATOM 149 CD PRO A 11 11.235 -1.341 4.795 1.00 0.00 C ATOM 0 HA PRO A 11 9.565 -1.177 2.042 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.952 -1.395 4.209 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.970 -2.734 3.717 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.486 -0.681 5.919 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.744 -2.413 5.972 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.808 -0.683 5.448 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.768 -2.291 4.753 1.00 0.00 H new ATOM 157 N GLY A 12 9.298 1.253 1.820 1.00 0.00 N ATOM 158 CA GLY A 12 8.902 2.615 1.497 1.00 0.00 C ATOM 159 C GLY A 12 9.612 3.174 0.255 1.00 0.00 C ATOM 160 O GLY A 12 9.470 4.369 -0.007 1.00 0.00 O ATOM 0 H GLY A 12 9.742 0.784 1.031 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.824 2.644 1.335 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.114 3.260 2.350 1.00 0.00 H new ATOM 164 N LYS A 13 10.351 2.339 -0.504 1.00 0.00 N ATOM 165 CA LYS A 13 11.115 2.691 -1.701 1.00 0.00 C ATOM 166 C LYS A 13 12.136 3.806 -1.423 1.00 0.00 C ATOM 167 O LYS A 13 12.440 4.614 -2.302 1.00 0.00 O ATOM 168 CB LYS A 13 10.161 3.014 -2.872 1.00 0.00 C ATOM 169 CG LYS A 13 9.174 1.880 -3.193 1.00 0.00 C ATOM 170 CD LYS A 13 8.174 2.321 -4.271 1.00 0.00 C ATOM 171 CE LYS A 13 7.250 1.176 -4.699 1.00 0.00 C ATOM 172 NZ LYS A 13 6.372 0.724 -3.606 1.00 0.00 N ATOM 0 H LYS A 13 10.430 1.347 -0.279 1.00 0.00 H new ATOM 0 HA LYS A 13 11.707 1.827 -2.001 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.599 3.917 -2.633 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.752 3.232 -3.761 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.721 1.001 -3.535 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.638 1.591 -2.289 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.574 3.149 -3.892 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.718 2.692 -5.140 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.639 1.501 -5.541 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.853 0.337 -5.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.743 -0.028 -3.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.952 0.356 -2.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.800 1.524 -3.267 1.00 0.00 H new ATOM 186 N ASN A 14 12.662 3.837 -0.189 1.00 0.00 N ATOM 187 CA ASN A 14 13.570 4.867 0.294 1.00 0.00 C ATOM 188 C ASN A 14 15.000 4.685 -0.240 1.00 0.00 C ATOM 189 O ASN A 14 15.755 5.658 -0.254 1.00 0.00 O ATOM 190 CB ASN A 14 13.532 4.890 1.834 1.00 0.00 C ATOM 191 CG ASN A 14 14.311 6.063 2.434 1.00 0.00 C ATOM 192 OD1 ASN A 14 14.054 7.219 2.104 1.00 0.00 O ATOM 193 ND2 ASN A 14 15.260 5.768 3.327 1.00 0.00 N ATOM 0 H ASN A 14 12.457 3.125 0.512 1.00 0.00 H new ATOM 0 HA ASN A 14 13.235 5.832 -0.087 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.495 4.942 2.166 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.942 3.955 2.216 1.00 0.00 H new ATOM 0 HD21 ASN A 14 15.801 6.515 3.762 1.00 0.00 H new ATOM 0 HD22 ASN A 14 15.443 4.795 3.574 1.00 0.00 H new ATOM 200 N GLU A 15 15.373 3.462 -0.659 1.00 0.00 N ATOM 201 CA GLU A 15 16.762 3.082 -0.910 1.00 0.00 C ATOM 202 C GLU A 15 17.020 2.567 -2.328 1.00 0.00 C ATOM 203 O GLU A 15 18.135 2.770 -2.801 1.00 0.00 O ATOM 204 CB GLU A 15 17.225 2.055 0.136 1.00 0.00 C ATOM 205 CG GLU A 15 17.329 2.625 1.558 1.00 0.00 C ATOM 206 CD GLU A 15 18.375 3.737 1.665 1.00 0.00 C ATOM 207 OE1 GLU A 15 17.959 4.904 1.831 1.00 0.00 O ATOM 208 OE2 GLU A 15 19.577 3.401 1.579 1.00 0.00 O ATOM 0 H GLU A 15 14.708 2.708 -0.832 1.00 0.00 H new ATOM 0 HA GLU A 15 17.351 3.995 -0.819 1.00 0.00 H new ATOM 0 HB2 GLU A 15 16.529 1.216 0.141 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.197 1.661 -0.160 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.357 3.013 1.863 1.00 0.00 H new ATOM 0 HG3 GLU A 15 17.583 1.823 2.251 1.00 0.00 H new ATOM 215 N CYS A 16 16.059 1.903 -2.996 1.00 0.00 N ATOM 216 CA CYS A 16 16.293 1.245 -4.285 1.00 0.00 C ATOM 217 C CYS A 16 16.833 2.222 -5.341 1.00 0.00 C ATOM 218 O CYS A 16 16.332 3.341 -5.467 1.00 0.00 O ATOM 219 CB CYS A 16 15.021 0.549 -4.783 1.00 0.00 C ATOM 220 SG CYS A 16 14.394 -0.794 -3.738 1.00 0.00 S ATOM 0 H CYS A 16 15.102 1.810 -2.655 1.00 0.00 H new ATOM 0 HA CYS A 16 17.060 0.487 -4.125 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.237 1.299 -4.888 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.214 0.149 -5.778 1.00 0.00 H new ATOM 225 N CYS A 17 17.876 1.785 -6.067 1.00 0.00 N ATOM 226 CA CYS A 17 18.639 2.574 -7.038 1.00 0.00 C ATOM 227 C CYS A 17 17.783 3.109 -8.196 1.00 0.00 C ATOM 228 O CYS A 17 16.632 2.713 -8.377 1.00 0.00 O ATOM 229 CB CYS A 17 19.797 1.732 -7.598 1.00 0.00 C ATOM 230 SG CYS A 17 21.001 1.097 -6.399 1.00 0.00 S ATOM 0 H CYS A 17 18.222 0.829 -5.986 1.00 0.00 H new ATOM 0 HA CYS A 17 19.021 3.443 -6.502 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.372 0.884 -8.134 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.333 2.336 -8.330 1.00 0.00 H new ATOM 235 N SER A 18 18.379 4.020 -8.980 1.00 0.00 N ATOM 236 CA SER A 18 17.781 4.622 -10.166 1.00 0.00 C ATOM 237 C SER A 18 17.622 3.566 -11.266 1.00 0.00 C ATOM 238 O SER A 18 18.602 3.147 -11.882 1.00 0.00 O ATOM 239 CB SER A 18 18.645 5.795 -10.649 1.00 0.00 C ATOM 240 OG SER A 18 18.679 6.824 -9.682 1.00 0.00 O ATOM 0 H SER A 18 19.321 4.364 -8.794 1.00 0.00 H new ATOM 0 HA SER A 18 16.792 5.006 -9.917 1.00 0.00 H new ATOM 0 HB2 SER A 18 19.658 5.447 -10.852 1.00 0.00 H new ATOM 0 HB3 SER A 18 18.247 6.184 -11.586 1.00 0.00 H new ATOM 0 HG SER A 18 19.236 7.561 -10.008 1.00 0.00 H new ATOM 246 N GLY A 19 16.370 3.139 -11.479 1.00 0.00 N ATOM 247 CA GLY A 19 15.971 2.087 -12.409 1.00 0.00 C ATOM 248 C GLY A 19 15.259 0.923 -11.708 1.00 0.00 C ATOM 249 O GLY A 19 14.896 -0.040 -12.380 1.00 0.00 O ATOM 0 H GLY A 19 15.575 3.540 -10.982 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.312 2.508 -13.168 1.00 0.00 H new ATOM 0 HA3 GLY A 19 16.853 1.710 -12.927 1.00 0.00 H new ATOM 253 N LEU A 20 15.067 1.017 -10.382 1.00 0.00 N ATOM 254 CA LEU A 20 14.480 0.006 -9.511 1.00 0.00 C ATOM 255 C LEU A 20 13.327 0.617 -8.703 1.00 0.00 C ATOM 256 O LEU A 20 13.194 1.838 -8.592 1.00 0.00 O ATOM 257 CB LEU A 20 15.540 -0.554 -8.543 1.00 0.00 C ATOM 258 CG LEU A 20 16.837 -1.088 -9.179 1.00 0.00 C ATOM 259 CD1 LEU A 20 17.824 -1.477 -8.074 1.00 0.00 C ATOM 260 CD2 LEU A 20 16.601 -2.298 -10.089 1.00 0.00 C ATOM 0 H LEU A 20 15.336 1.855 -9.866 1.00 0.00 H new ATOM 0 HA LEU A 20 14.102 -0.806 -10.132 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.805 0.232 -7.836 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.085 -1.360 -7.968 1.00 0.00 H new ATOM 0 HG LEU A 20 17.241 -0.288 -9.799 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.742 -1.855 -8.523 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.051 -0.602 -7.465 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.381 -2.251 -7.447 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.551 -2.629 -10.508 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.158 -3.108 -9.510 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.926 -2.019 -10.898 1.00 0.00 H new ATOM 272 N THR A 21 12.505 -0.267 -8.128 1.00 0.00 N ATOM 273 CA THR A 21 11.367 0.055 -7.274 1.00 0.00 C ATOM 274 C THR A 21 11.050 -1.167 -6.408 1.00 0.00 C ATOM 275 O THR A 21 11.028 -2.292 -6.913 1.00 0.00 O ATOM 276 CB THR A 21 10.162 0.498 -8.132 1.00 0.00 C ATOM 277 OG1 THR A 21 9.155 1.010 -7.289 1.00 0.00 O ATOM 278 CG2 THR A 21 9.542 -0.599 -9.013 1.00 0.00 C ATOM 0 H THR A 21 12.624 -1.272 -8.254 1.00 0.00 H new ATOM 0 HA THR A 21 11.604 0.891 -6.617 1.00 0.00 H new ATOM 0 HB THR A 21 10.559 1.248 -8.816 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.389 1.294 -7.830 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.704 -0.185 -9.574 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.293 -0.976 -9.707 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.188 -1.415 -8.383 1.00 0.00 H new ATOM 286 N CYS A 22 10.825 -0.958 -5.103 1.00 0.00 N ATOM 287 CA CYS A 22 10.598 -2.065 -4.188 1.00 0.00 C ATOM 288 C CYS A 22 9.202 -2.672 -4.358 1.00 0.00 C ATOM 289 O CYS A 22 8.193 -1.975 -4.253 1.00 0.00 O ATOM 290 CB CYS A 22 10.854 -1.681 -2.731 1.00 0.00 C ATOM 291 SG CYS A 22 11.037 -3.187 -1.742 1.00 0.00 S ATOM 0 H CYS A 22 10.797 -0.036 -4.668 1.00 0.00 H new ATOM 0 HA CYS A 22 11.328 -2.830 -4.453 1.00 0.00 H new ATOM 0 HB2 CYS A 22 11.754 -1.071 -2.656 1.00 0.00 H new ATOM 0 HB3 CYS A 22 10.028 -1.080 -2.350 1.00 0.00 H new ATOM 296 N SER A 23 9.177 -3.993 -4.580 1.00 0.00 N ATOM 297 CA SER A 23 7.993 -4.838 -4.560 1.00 0.00 C ATOM 298 C SER A 23 7.299 -4.762 -3.200 1.00 0.00 C ATOM 299 O SER A 23 7.963 -4.821 -2.166 1.00 0.00 O ATOM 300 CB SER A 23 8.434 -6.280 -4.824 1.00 0.00 C ATOM 301 OG SER A 23 7.318 -7.130 -4.982 1.00 0.00 O ATOM 0 H SER A 23 10.026 -4.519 -4.788 1.00 0.00 H new ATOM 0 HA SER A 23 7.291 -4.501 -5.322 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.053 -6.316 -5.720 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.050 -6.633 -3.997 1.00 0.00 H new ATOM 0 HG SER A 23 7.621 -8.060 -5.039 1.00 0.00 H new ATOM 307 N ASN A 24 5.964 -4.664 -3.209 1.00 0.00 N ATOM 308 CA ASN A 24 5.142 -4.758 -2.010 1.00 0.00 C ATOM 309 C ASN A 24 5.216 -6.169 -1.406 1.00 0.00 C ATOM 310 O ASN A 24 5.408 -6.299 -0.197 1.00 0.00 O ATOM 311 CB ASN A 24 3.697 -4.364 -2.350 1.00 0.00 C ATOM 312 CG ASN A 24 2.794 -4.405 -1.117 1.00 0.00 C ATOM 313 OD1 ASN A 24 1.970 -5.308 -0.978 1.00 0.00 O ATOM 314 ND2 ASN A 24 2.953 -3.432 -0.215 1.00 0.00 N ATOM 0 H ASN A 24 5.424 -4.516 -4.062 1.00 0.00 H new ATOM 0 HA ASN A 24 5.522 -4.068 -1.257 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.684 -3.361 -2.777 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.305 -5.039 -3.111 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.379 -3.419 0.628 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.648 -2.702 -0.370 1.00 0.00 H new ATOM 321 N LYS A 25 5.044 -7.210 -2.238 1.00 0.00 N ATOM 322 CA LYS A 25 4.995 -8.605 -1.818 1.00 0.00 C ATOM 323 C LYS A 25 6.366 -9.082 -1.320 1.00 0.00 C ATOM 324 O LYS A 25 6.489 -9.461 -0.155 1.00 0.00 O ATOM 325 CB LYS A 25 4.466 -9.468 -2.977 1.00 0.00 C ATOM 326 CG LYS A 25 4.189 -10.914 -2.536 1.00 0.00 C ATOM 327 CD LYS A 25 3.629 -11.746 -3.695 1.00 0.00 C ATOM 328 CE LYS A 25 3.345 -13.172 -3.219 1.00 0.00 C ATOM 329 NZ LYS A 25 2.779 -13.999 -4.297 1.00 0.00 N ATOM 0 H LYS A 25 4.933 -7.093 -3.245 1.00 0.00 H new ATOM 0 HA LYS A 25 4.310 -8.705 -0.976 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.550 -9.027 -3.369 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.193 -9.469 -3.789 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.109 -11.368 -2.169 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.481 -10.916 -1.707 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.714 -11.290 -4.073 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.341 -11.763 -4.520 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.267 -13.626 -2.857 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.652 -13.145 -2.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.599 -14.959 -3.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.886 -13.578 -4.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.452 -14.045 -5.089 1.00 0.00 H new ATOM 343 N HIS A 26 7.374 -9.089 -2.205 1.00 0.00 N ATOM 344 CA HIS A 26 8.698 -9.649 -1.945 1.00 0.00 C ATOM 345 C HIS A 26 9.523 -8.807 -0.963 1.00 0.00 C ATOM 346 O HIS A 26 10.397 -9.361 -0.294 1.00 0.00 O ATOM 347 CB HIS A 26 9.463 -9.805 -3.265 1.00 0.00 C ATOM 348 CG HIS A 26 8.784 -10.716 -4.256 1.00 0.00 C ATOM 349 ND1 HIS A 26 7.868 -10.344 -5.213 1.00 0.00 N ATOM 350 CD2 HIS A 26 8.957 -12.069 -4.369 1.00 0.00 C ATOM 351 CE1 HIS A 26 7.503 -11.451 -5.881 1.00 0.00 C ATOM 352 NE2 HIS A 26 8.140 -12.534 -5.404 1.00 0.00 N ATOM 0 H HIS A 26 7.284 -8.695 -3.141 1.00 0.00 H new ATOM 0 HA HIS A 26 8.545 -10.622 -1.478 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.592 -8.822 -3.718 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.460 -10.192 -3.053 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.613 -12.675 -3.762 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.792 -11.468 -6.694 1.00 0.00 H new ATOM 0 HE2 HIS A 26 8.047 -13.496 -5.730 1.00 0.00 H new ATOM 360 N LYS A 27 9.267 -7.489 -0.899 1.00 0.00 N ATOM 361 CA LYS A 27 10.088 -6.498 -0.206 1.00 0.00 C ATOM 362 C LYS A 27 11.559 -6.601 -0.632 1.00 0.00 C ATOM 363 O LYS A 27 12.454 -6.701 0.206 1.00 0.00 O ATOM 364 CB LYS A 27 9.870 -6.546 1.322 1.00 0.00 C ATOM 365 CG LYS A 27 8.447 -6.187 1.787 1.00 0.00 C ATOM 366 CD LYS A 27 8.058 -4.740 1.447 1.00 0.00 C ATOM 367 CE LYS A 27 6.753 -4.353 2.144 1.00 0.00 C ATOM 368 NZ LYS A 27 6.332 -2.993 1.770 1.00 0.00 N ATOM 0 H LYS A 27 8.450 -7.075 -1.348 1.00 0.00 H new ATOM 0 HA LYS A 27 9.761 -5.504 -0.511 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.110 -7.548 1.677 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.574 -5.863 1.796 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.735 -6.869 1.322 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.373 -6.335 2.864 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.855 -4.062 1.754 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.946 -4.632 0.368 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.971 -5.064 1.878 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.884 -4.412 3.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.444 -2.758 2.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.069 -2.313 2.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.185 -2.946 0.742 1.00 0.00 H new ATOM 382 N TRP A 28 11.787 -6.535 -1.953 1.00 0.00 N ATOM 383 CA TRP A 28 13.095 -6.319 -2.556 1.00 0.00 C ATOM 384 C TRP A 28 12.998 -5.378 -3.752 1.00 0.00 C ATOM 385 O TRP A 28 11.925 -5.165 -4.315 1.00 0.00 O ATOM 386 CB TRP A 28 13.793 -7.638 -2.914 1.00 0.00 C ATOM 387 CG TRP A 28 13.169 -8.597 -3.892 1.00 0.00 C ATOM 388 CD1 TRP A 28 12.301 -8.347 -4.902 1.00 0.00 C ATOM 389 CD2 TRP A 28 13.432 -10.027 -3.970 1.00 0.00 C ATOM 390 NE1 TRP A 28 11.993 -9.514 -5.565 1.00 0.00 N ATOM 391 CE2 TRP A 28 12.657 -10.593 -5.023 1.00 0.00 C ATOM 392 CE3 TRP A 28 14.271 -10.893 -3.243 1.00 0.00 C ATOM 393 CZ2 TRP A 28 12.685 -11.965 -5.317 1.00 0.00 C ATOM 394 CZ3 TRP A 28 14.312 -12.271 -3.529 1.00 0.00 C ATOM 395 CH2 TRP A 28 13.517 -12.808 -4.559 1.00 0.00 C ATOM 0 H TRP A 28 11.042 -6.634 -2.642 1.00 0.00 H new ATOM 0 HA TRP A 28 13.723 -5.835 -1.808 1.00 0.00 H new ATOM 0 HB2 TRP A 28 14.780 -7.384 -3.300 1.00 0.00 H new ATOM 0 HB3 TRP A 28 13.945 -8.183 -1.983 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.907 -7.373 -5.151 1.00 0.00 H new ATOM 0 HE1 TRP A 28 11.354 -9.572 -6.358 1.00 0.00 H new ATOM 0 HE3 TRP A 28 14.892 -10.494 -2.454 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 12.077 -12.367 -6.114 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 14.957 -12.920 -2.955 1.00 0.00 H new ATOM 0 HH2 TRP A 28 13.546 -13.867 -4.767 1.00 0.00 H new ATOM 406 N CYS A 29 14.149 -4.819 -4.130 1.00 0.00 N ATOM 407 CA CYS A 29 14.283 -3.936 -5.277 1.00 0.00 C ATOM 408 C CYS A 29 14.157 -4.755 -6.564 1.00 0.00 C ATOM 409 O CYS A 29 14.799 -5.795 -6.702 1.00 0.00 O ATOM 410 CB CYS A 29 15.629 -3.216 -5.195 1.00 0.00 C ATOM 411 SG CYS A 29 15.878 -2.200 -3.710 1.00 0.00 S ATOM 0 H CYS A 29 15.027 -4.974 -3.635 1.00 0.00 H new ATOM 0 HA CYS A 29 13.493 -3.185 -5.279 1.00 0.00 H new ATOM 0 HB2 CYS A 29 16.424 -3.960 -5.243 1.00 0.00 H new ATOM 0 HB3 CYS A 29 15.735 -2.579 -6.073 1.00 0.00 H new ATOM 416 N LYS A 30 13.307 -4.299 -7.492 1.00 0.00 N ATOM 417 CA LYS A 30 13.101 -4.930 -8.793 1.00 0.00 C ATOM 418 C LYS A 30 12.900 -3.882 -9.888 1.00 0.00 C ATOM 419 O LYS A 30 12.375 -2.800 -9.633 1.00 0.00 O ATOM 420 CB LYS A 30 11.969 -5.967 -8.753 1.00 0.00 C ATOM 421 CG LYS A 30 10.623 -5.438 -8.235 1.00 0.00 C ATOM 422 CD LYS A 30 9.479 -6.437 -8.464 1.00 0.00 C ATOM 423 CE LYS A 30 9.762 -7.816 -7.857 1.00 0.00 C ATOM 424 NZ LYS A 30 8.607 -8.716 -8.007 1.00 0.00 N ATOM 0 H LYS A 30 12.735 -3.466 -7.353 1.00 0.00 H new ATOM 0 HA LYS A 30 14.008 -5.481 -9.043 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.824 -6.364 -9.758 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.282 -6.800 -8.123 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.706 -5.221 -7.170 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.388 -4.498 -8.734 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.562 -6.037 -8.032 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.307 -6.545 -9.535 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.634 -8.256 -8.341 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.005 -7.707 -6.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.426 -9.202 -7.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.769 -8.163 -8.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.809 -9.420 -8.745 1.00 0.00 H new ATOM 438 N VAL A 31 13.355 -4.220 -11.102 1.00 0.00 N ATOM 439 CA VAL A 31 13.517 -3.301 -12.224 1.00 0.00 C ATOM 440 C VAL A 31 12.181 -2.659 -12.622 1.00 0.00 C ATOM 441 O VAL A 31 11.299 -3.324 -13.166 1.00 0.00 O ATOM 442 CB VAL A 31 14.203 -4.012 -13.415 1.00 0.00 C ATOM 443 CG1 VAL A 31 14.433 -3.040 -14.584 1.00 0.00 C ATOM 444 CG2 VAL A 31 15.571 -4.602 -13.030 1.00 0.00 C ATOM 0 H VAL A 31 13.628 -5.175 -11.332 1.00 0.00 H new ATOM 0 HA VAL A 31 14.170 -2.487 -11.908 1.00 0.00 H new ATOM 0 HB VAL A 31 13.528 -4.815 -13.709 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.916 -3.568 -15.406 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.475 -2.643 -14.921 1.00 0.00 H new ATOM 0 HG13 VAL A 31 15.071 -2.219 -14.255 1.00 0.00 H new ATOM 0 HG21 VAL A 31 16.014 -5.091 -13.898 1.00 0.00 H new ATOM 0 HG22 VAL A 31 16.229 -3.803 -12.689 1.00 0.00 H new ATOM 0 HG23 VAL A 31 15.441 -5.331 -12.230 1.00 0.00 H new ATOM 454 N LEU A 32 12.076 -1.346 -12.367 1.00 0.00 N ATOM 455 CA LEU A 32 11.050 -0.474 -12.921 1.00 0.00 C ATOM 456 C LEU A 32 11.277 -0.320 -14.425 1.00 0.00 C ATOM 457 O LEU A 32 10.413 -0.665 -15.230 1.00 0.00 O ATOM 458 CB LEU A 32 11.078 0.882 -12.187 1.00 0.00 C ATOM 459 CG LEU A 32 10.085 1.936 -12.723 1.00 0.00 C ATOM 460 CD1 LEU A 32 8.624 1.458 -12.671 1.00 0.00 C ATOM 461 CD2 LEU A 32 10.230 3.228 -11.905 1.00 0.00 C ATOM 0 H LEU A 32 12.725 -0.856 -11.751 1.00 0.00 H new ATOM 0 HA LEU A 32 10.060 -0.907 -12.776 1.00 0.00 H new ATOM 0 HB2 LEU A 32 10.868 0.711 -11.131 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.087 1.291 -12.249 1.00 0.00 H new ATOM 0 HG LEU A 32 10.329 2.111 -13.771 1.00 0.00 H new ATOM 0 HD11 LEU A 32 7.971 2.240 -13.060 1.00 0.00 H new ATOM 0 HD12 LEU A 32 8.514 0.558 -13.277 1.00 0.00 H new ATOM 0 HD13 LEU A 32 8.350 1.237 -11.639 1.00 0.00 H new ATOM 0 HD21 LEU A 32 9.531 3.976 -12.279 1.00 0.00 H new ATOM 0 HD22 LEU A 32 10.014 3.021 -10.857 1.00 0.00 H new ATOM 0 HD23 LEU A 32 11.249 3.605 -11.998 1.00 0.00 H new