USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 236 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 7 ASN : amide:sc= -1.79 K(o=-1.8,f=-3.2) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.0717 X(o=-0.072,f=-0.073) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN :FLIP amide:sc= 0.122 F(o=-0.58,f=0.12) USER MOD Single : A 28 LYS NZ :NH3+ -129:sc= -0.0404 (180deg=-0.26) USER MOD Single : A 31 GLN : amide:sc= -0.382 X(o=-0.38,f=-0.29) USER MOD Single : A 32 THR OG1 : rot -130:sc= 0 USER MOD Single : A 34 HIS : no HE2:sc= -0.0319 X(o=-0.032,f=-0.025) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 3.829 3.357 -3.706 1.00 20.20 N ATOM 29 CA GLY A 3 5.062 3.863 -4.281 1.00 34.10 C ATOM 30 C GLY A 3 6.076 2.766 -4.535 1.00 61.22 C ATOM 31 O GLY A 3 6.192 1.823 -3.751 1.00 44.40 O ATOM 0 HA2 GLY A 3 4.840 4.372 -5.219 1.00 34.10 H new ATOM 0 HA3 GLY A 3 5.495 4.605 -3.610 1.00 34.10 H new ATOM 35 N CYS A 4 6.812 2.886 -5.635 1.00 61.10 N ATOM 36 CA CYS A 4 7.821 1.896 -5.993 1.00 33.13 C ATOM 37 C CYS A 4 8.506 2.267 -7.305 1.00 33.21 C ATOM 38 O CYS A 4 9.717 2.481 -7.363 1.00 72.31 O ATOM 39 CB CYS A 4 7.185 0.509 -6.111 1.00 1.24 C ATOM 40 SG CYS A 4 7.778 -0.688 -4.872 1.00 73.11 S ATOM 0 H CYS A 4 6.728 3.660 -6.294 1.00 61.10 H new ATOM 0 HA CYS A 4 8.573 1.878 -5.204 1.00 33.13 H new ATOM 0 HB2 CYS A 4 6.104 0.608 -6.017 1.00 1.24 H new ATOM 0 HB3 CYS A 4 7.384 0.113 -7.107 1.00 1.24 H new ATOM 45 N PRO A 5 7.713 2.345 -8.384 1.00 43.42 N ATOM 46 CA PRO A 5 8.221 2.691 -9.715 1.00 52.33 C ATOM 47 C PRO A 5 8.657 4.149 -9.808 1.00 44.34 C ATOM 48 O PRO A 5 9.722 4.455 -10.346 1.00 32.10 O ATOM 49 CB PRO A 5 7.021 2.433 -10.630 1.00 62.14 C ATOM 50 CG PRO A 5 5.831 2.584 -9.747 1.00 23.32 C ATOM 51 CD PRO A 5 6.261 2.103 -8.388 1.00 52.32 C ATOM 0 HA PRO A 5 9.107 2.112 -9.976 1.00 52.33 H new ATOM 0 HB2 PRO A 5 6.993 3.143 -11.456 1.00 62.14 H new ATOM 0 HB3 PRO A 5 7.065 1.436 -11.068 1.00 62.14 H new ATOM 0 HG2 PRO A 5 5.503 3.623 -9.708 1.00 23.32 H new ATOM 0 HG3 PRO A 5 4.991 1.999 -10.121 1.00 23.32 H new ATOM 0 HD2 PRO A 5 5.760 2.652 -7.591 1.00 52.32 H new ATOM 0 HD3 PRO A 5 6.029 1.048 -8.243 1.00 52.32 H new ATOM 59 N TRP A 6 7.830 5.044 -9.282 1.00 11.44 N ATOM 60 CA TRP A 6 8.132 6.471 -9.305 1.00 52.23 C ATOM 61 C TRP A 6 8.165 7.044 -7.893 1.00 4.03 C ATOM 62 O TRP A 6 8.957 7.937 -7.594 1.00 41.02 O ATOM 63 CB TRP A 6 7.097 7.219 -10.148 1.00 34.55 C ATOM 64 CG TRP A 6 5.786 6.500 -10.252 1.00 75.15 C ATOM 65 CD1 TRP A 6 5.377 5.685 -11.269 1.00 55.35 C ATOM 66 CD2 TRP A 6 4.712 6.533 -9.306 1.00 11.21 C ATOM 67 NE1 TRP A 6 4.113 5.210 -11.012 1.00 41.21 N ATOM 68 CE2 TRP A 6 3.684 5.715 -9.813 1.00 74.13 C ATOM 69 CE3 TRP A 6 4.520 7.173 -8.078 1.00 73.34 C ATOM 70 CZ2 TRP A 6 2.483 5.522 -9.135 1.00 51.53 C ATOM 71 CZ3 TRP A 6 3.327 6.981 -7.407 1.00 23.11 C ATOM 72 CH2 TRP A 6 2.322 6.161 -7.936 1.00 33.13 C ATOM 0 H TRP A 6 6.945 4.808 -8.834 1.00 11.44 H new ATOM 0 HA TRP A 6 9.117 6.601 -9.752 1.00 52.23 H new ATOM 0 HB2 TRP A 6 6.929 8.205 -9.714 1.00 34.55 H new ATOM 0 HB3 TRP A 6 7.498 7.375 -11.149 1.00 34.55 H new ATOM 0 HD1 TRP A 6 5.961 5.449 -12.146 1.00 55.35 H new ATOM 0 HE1 TRP A 6 3.581 4.583 -11.616 1.00 41.21 H new ATOM 0 HE3 TRP A 6 5.290 7.806 -7.661 1.00 73.34 H new ATOM 0 HZ2 TRP A 6 1.707 4.891 -9.541 1.00 51.53 H new ATOM 0 HZ3 TRP A 6 3.167 7.472 -6.458 1.00 23.11 H new ATOM 0 HH2 TRP A 6 1.402 6.031 -7.386 1.00 33.13 H new ATOM 83 N ASN A 7 7.301 6.524 -7.027 1.00 41.11 N ATOM 84 CA ASN A 7 7.233 6.985 -5.645 1.00 55.12 C ATOM 85 C ASN A 7 8.165 6.171 -4.753 1.00 75.32 C ATOM 86 O ASN A 7 7.732 5.244 -4.069 1.00 21.22 O ATOM 87 CB ASN A 7 5.797 6.889 -5.124 1.00 41.24 C ATOM 88 CG ASN A 7 5.103 8.237 -5.090 1.00 41.25 C ATOM 89 OD1 ASN A 7 5.503 9.171 -5.785 1.00 50.44 O ATOM 90 ND2 ASN A 7 4.057 8.344 -4.279 1.00 62.31 N ATOM 0 H ASN A 7 6.639 5.784 -7.258 1.00 41.11 H new ATOM 0 HA ASN A 7 7.553 8.027 -5.619 1.00 55.12 H new ATOM 0 HB2 ASN A 7 5.229 6.207 -5.756 1.00 41.24 H new ATOM 0 HB3 ASN A 7 5.805 6.462 -4.121 1.00 41.24 H new ATOM 0 HD21 ASN A 7 3.550 9.227 -4.214 1.00 62.31 H new ATOM 0 HD22 ASN A 7 3.760 7.543 -3.721 1.00 62.31 H new ATOM 97 N ALA A 8 9.446 6.524 -4.766 1.00 54.21 N ATOM 98 CA ALA A 8 10.438 5.828 -3.957 1.00 3.42 C ATOM 99 C ALA A 8 10.455 6.364 -2.529 1.00 23.51 C ATOM 100 O ALA A 8 10.791 5.642 -1.589 1.00 51.13 O ATOM 101 CB ALA A 8 11.817 5.957 -4.587 1.00 61.21 C ATOM 0 H ALA A 8 9.821 7.288 -5.328 1.00 54.21 H new ATOM 0 HA ALA A 8 10.165 4.773 -3.919 1.00 3.42 H new ATOM 0 HB1 ALA A 8 12.548 5.432 -3.972 1.00 61.21 H new ATOM 0 HB2 ALA A 8 11.803 5.521 -5.586 1.00 61.21 H new ATOM 0 HB3 ALA A 8 12.089 7.010 -4.655 1.00 61.21 H new ATOM 107 N TYR A 9 10.092 7.632 -2.373 1.00 63.32 N ATOM 108 CA TYR A 9 10.069 8.264 -1.060 1.00 0.33 C ATOM 109 C TYR A 9 9.111 7.537 -0.122 1.00 34.04 C ATOM 110 O TYR A 9 9.298 7.534 1.094 1.00 5.24 O ATOM 111 CB TYR A 9 9.661 9.733 -1.185 1.00 2.20 C ATOM 112 CG TYR A 9 10.768 10.701 -0.834 1.00 4.13 C ATOM 113 CD1 TYR A 9 12.033 10.574 -1.395 1.00 0.32 C ATOM 114 CD2 TYR A 9 10.549 11.743 0.059 1.00 43.31 C ATOM 115 CE1 TYR A 9 13.048 11.456 -1.076 1.00 74.10 C ATOM 116 CE2 TYR A 9 11.558 12.631 0.382 1.00 34.54 C ATOM 117 CZ TYR A 9 12.805 12.482 -0.187 1.00 40.42 C ATOM 118 OH TYR A 9 13.813 13.364 0.132 1.00 73.52 O ATOM 0 H TYR A 9 9.810 8.242 -3.140 1.00 63.32 H new ATOM 0 HA TYR A 9 11.073 8.207 -0.640 1.00 0.33 H new ATOM 0 HB2 TYR A 9 9.333 9.924 -2.207 1.00 2.20 H new ATOM 0 HB3 TYR A 9 8.806 9.921 -0.535 1.00 2.20 H new ATOM 0 HD1 TYR A 9 12.226 9.772 -2.092 1.00 0.32 H new ATOM 0 HD2 TYR A 9 9.574 11.861 0.508 1.00 43.31 H new ATOM 0 HE1 TYR A 9 14.026 11.342 -1.520 1.00 74.10 H new ATOM 0 HE2 TYR A 9 11.371 13.437 1.076 1.00 34.54 H new ATOM 0 HH TYR A 9 13.477 14.027 0.771 1.00 73.52 H new ATOM 128 N GLU A 10 8.083 6.921 -0.698 1.00 20.45 N ATOM 129 CA GLU A 10 7.095 6.190 0.087 1.00 74.33 C ATOM 130 C GLU A 10 7.696 4.913 0.667 1.00 4.11 C ATOM 131 O GLU A 10 7.750 4.736 1.884 1.00 3.25 O ATOM 132 CB GLU A 10 5.879 5.847 -0.776 1.00 75.33 C ATOM 133 CG GLU A 10 4.555 5.971 -0.040 1.00 62.11 C ATOM 134 CD GLU A 10 4.284 7.384 0.438 1.00 52.12 C ATOM 135 OE1 GLU A 10 4.239 8.299 -0.412 1.00 33.43 O ATOM 136 OE2 GLU A 10 4.117 7.576 1.660 1.00 31.13 O ATOM 0 H GLU A 10 7.913 6.914 -1.704 1.00 20.45 H new ATOM 0 HA GLU A 10 6.779 6.829 0.912 1.00 74.33 H new ATOM 0 HB2 GLU A 10 5.864 6.504 -1.646 1.00 75.33 H new ATOM 0 HB3 GLU A 10 5.984 4.828 -1.148 1.00 75.33 H new ATOM 0 HG2 GLU A 10 3.746 5.653 -0.698 1.00 62.11 H new ATOM 0 HG3 GLU A 10 4.554 5.296 0.815 1.00 62.11 H new ATOM 143 N CYS A 11 8.147 4.026 -0.213 1.00 25.51 N ATOM 144 CA CYS A 11 8.745 2.764 0.210 1.00 54.54 C ATOM 145 C CYS A 11 10.026 3.008 1.002 1.00 60.23 C ATOM 146 O CYS A 11 10.384 2.222 1.879 1.00 2.34 O ATOM 147 CB CYS A 11 9.043 1.885 -1.006 1.00 72.40 C ATOM 148 SG CYS A 11 9.100 0.102 -0.637 1.00 70.43 S ATOM 0 H CYS A 11 8.110 4.157 -1.224 1.00 25.51 H new ATOM 0 HA CYS A 11 8.032 2.250 0.855 1.00 54.54 H new ATOM 0 HB2 CYS A 11 8.282 2.064 -1.766 1.00 72.40 H new ATOM 0 HB3 CYS A 11 9.999 2.187 -1.434 1.00 72.40 H new ATOM 153 N ASP A 12 10.712 4.101 0.686 1.00 74.24 N ATOM 154 CA ASP A 12 11.952 4.449 1.368 1.00 4.20 C ATOM 155 C ASP A 12 11.675 4.930 2.789 1.00 54.11 C ATOM 156 O ASP A 12 12.108 4.310 3.760 1.00 13.13 O ATOM 157 CB ASP A 12 12.702 5.530 0.588 1.00 43.20 C ATOM 158 CG ASP A 12 13.876 6.095 1.364 1.00 52.21 C ATOM 159 OD1 ASP A 12 14.931 5.429 1.412 1.00 3.15 O ATOM 160 OD2 ASP A 12 13.739 7.204 1.922 1.00 60.21 O ATOM 0 H ASP A 12 10.430 4.761 -0.039 1.00 74.24 H new ATOM 0 HA ASP A 12 12.572 3.554 1.421 1.00 4.20 H new ATOM 0 HB2 ASP A 12 13.060 5.113 -0.353 1.00 43.20 H new ATOM 0 HB3 ASP A 12 12.013 6.337 0.338 1.00 43.20 H new ATOM 165 N ARG A 13 10.951 6.039 2.902 1.00 73.11 N ATOM 166 CA ARG A 13 10.617 6.604 4.204 1.00 42.12 C ATOM 167 C ARG A 13 9.872 5.587 5.063 1.00 13.32 C ATOM 168 O ARG A 13 9.877 5.675 6.292 1.00 74.54 O ATOM 169 CB ARG A 13 9.767 7.865 4.034 1.00 63.33 C ATOM 170 CG ARG A 13 10.510 9.015 3.374 1.00 54.23 C ATOM 171 CD ARG A 13 10.607 10.219 4.298 1.00 22.43 C ATOM 172 NE ARG A 13 9.435 11.084 4.196 1.00 20.32 N ATOM 173 CZ ARG A 13 9.234 12.143 4.972 1.00 52.11 C ATOM 174 NH1 ARG A 13 10.122 12.467 5.901 1.00 22.23 N ATOM 175 NH2 ARG A 13 8.142 12.882 4.818 1.00 21.43 N ATOM 0 H ARG A 13 10.585 6.564 2.108 1.00 73.11 H new ATOM 0 HA ARG A 13 11.547 6.867 4.708 1.00 42.12 H new ATOM 0 HB2 ARG A 13 8.887 7.622 3.438 1.00 63.33 H new ATOM 0 HB3 ARG A 13 9.411 8.187 5.012 1.00 63.33 H new ATOM 0 HG2 ARG A 13 11.511 8.689 3.093 1.00 54.23 H new ATOM 0 HG3 ARG A 13 9.998 9.301 2.455 1.00 54.23 H new ATOM 0 HD2 ARG A 13 10.717 9.878 5.327 1.00 22.43 H new ATOM 0 HD3 ARG A 13 11.502 10.791 4.055 1.00 22.43 H new ATOM 0 HE ARG A 13 8.732 10.863 3.490 1.00 20.32 H new ATOM 0 HH11 ARG A 13 10.963 11.902 6.022 1.00 22.23 H new ATOM 0 HH12 ARG A 13 9.965 13.281 6.495 1.00 22.23 H new ATOM 0 HH21 ARG A 13 7.457 12.637 4.103 1.00 21.43 H new ATOM 0 HH22 ARG A 13 7.988 13.695 5.414 1.00 21.43 H new ATOM 189 N HIS A 14 9.231 4.624 4.409 1.00 62.40 N ATOM 190 CA HIS A 14 8.481 3.590 5.113 1.00 31.31 C ATOM 191 C HIS A 14 9.382 2.827 6.079 1.00 4.24 C ATOM 192 O HIS A 14 8.995 2.544 7.214 1.00 64.25 O ATOM 193 CB HIS A 14 7.848 2.620 4.115 1.00 51.02 C ATOM 194 CG HIS A 14 7.153 1.462 4.763 1.00 50.22 C ATOM 195 ND1 HIS A 14 5.819 1.484 5.111 1.00 52.13 N ATOM 196 CD2 HIS A 14 7.615 0.242 5.124 1.00 14.34 C ATOM 197 CE1 HIS A 14 5.490 0.328 5.660 1.00 43.41 C ATOM 198 NE2 HIS A 14 6.562 -0.443 5.680 1.00 62.24 N ATOM 0 H HIS A 14 9.216 4.538 3.393 1.00 62.40 H new ATOM 0 HA HIS A 14 7.692 4.076 5.687 1.00 31.31 H new ATOM 0 HB2 HIS A 14 7.133 3.163 3.497 1.00 51.02 H new ATOM 0 HB3 HIS A 14 8.622 2.241 3.448 1.00 51.02 H new ATOM 0 HD2 HIS A 14 8.623 -0.124 4.998 1.00 14.34 H new ATOM 0 HE1 HIS A 14 4.511 0.059 6.029 1.00 43.41 H new ATOM 0 HE2 HIS A 14 6.602 -1.393 6.049 1.00 62.24 H new ATOM 206 N CYS A 15 10.586 2.497 5.623 1.00 72.03 N ATOM 207 CA CYS A 15 11.542 1.766 6.445 1.00 3.22 C ATOM 208 C CYS A 15 12.432 2.727 7.229 1.00 51.24 C ATOM 209 O CYS A 15 12.810 2.452 8.367 1.00 11.14 O ATOM 210 CB CYS A 15 12.405 0.853 5.572 1.00 74.23 C ATOM 211 SG CYS A 15 11.454 -0.359 4.598 1.00 3.31 S ATOM 0 H CYS A 15 10.923 2.725 4.687 1.00 72.03 H new ATOM 0 HA CYS A 15 10.982 1.156 7.154 1.00 3.22 H new ATOM 0 HB2 CYS A 15 12.994 1.469 4.892 1.00 74.23 H new ATOM 0 HB3 CYS A 15 13.110 0.319 6.209 1.00 74.23 H new ATOM 216 N VAL A 16 12.763 3.856 6.610 1.00 54.31 N ATOM 217 CA VAL A 16 13.606 4.859 7.249 1.00 43.32 C ATOM 218 C VAL A 16 13.075 5.225 8.630 1.00 1.11 C ATOM 219 O VAL A 16 13.840 5.582 9.526 1.00 11.21 O ATOM 220 CB VAL A 16 13.705 6.137 6.394 1.00 70.31 C ATOM 221 CG1 VAL A 16 14.573 7.177 7.086 1.00 73.21 C ATOM 222 CG2 VAL A 16 14.249 5.811 5.011 1.00 0.21 C ATOM 0 H VAL A 16 12.460 4.099 5.667 1.00 54.31 H new ATOM 0 HA VAL A 16 14.599 4.420 7.349 1.00 43.32 H new ATOM 0 HB VAL A 16 12.705 6.554 6.277 1.00 70.31 H new ATOM 0 HG11 VAL A 16 14.631 8.072 6.467 1.00 73.21 H new ATOM 0 HG12 VAL A 16 14.136 7.431 8.052 1.00 73.21 H new ATOM 0 HG13 VAL A 16 15.575 6.774 7.236 1.00 73.21 H new ATOM 0 HG21 VAL A 16 14.312 6.725 4.420 1.00 0.21 H new ATOM 0 HG22 VAL A 16 15.241 5.370 5.105 1.00 0.21 H new ATOM 0 HG23 VAL A 16 13.583 5.104 4.516 1.00 0.21 H new ATOM 232 N SER A 17 11.759 5.133 8.796 1.00 44.34 N ATOM 233 CA SER A 17 11.124 5.458 10.068 1.00 65.14 C ATOM 234 C SER A 17 11.366 4.354 11.092 1.00 33.25 C ATOM 235 O SER A 17 11.535 4.621 12.282 1.00 24.24 O ATOM 236 CB SER A 17 9.622 5.669 9.872 1.00 32.25 C ATOM 237 OG SER A 17 9.006 6.096 11.075 1.00 4.13 O ATOM 0 H SER A 17 11.112 4.836 8.065 1.00 44.34 H new ATOM 0 HA SER A 17 11.567 6.381 10.443 1.00 65.14 H new ATOM 0 HB2 SER A 17 9.455 6.411 9.091 1.00 32.25 H new ATOM 0 HB3 SER A 17 9.162 4.740 9.534 1.00 32.25 H new ATOM 0 HG SER A 17 8.047 6.225 10.923 1.00 4.13 H new ATOM 243 N LYS A 18 11.380 3.111 10.622 1.00 55.30 N ATOM 244 CA LYS A 18 11.601 1.965 11.495 1.00 70.52 C ATOM 245 C LYS A 18 13.052 1.909 11.962 1.00 32.32 C ATOM 246 O LYS A 18 13.334 1.529 13.098 1.00 41.11 O ATOM 247 CB LYS A 18 11.238 0.667 10.769 1.00 54.22 C ATOM 248 CG LYS A 18 9.760 0.323 10.840 1.00 11.55 C ATOM 249 CD LYS A 18 9.024 0.760 9.585 1.00 43.13 C ATOM 250 CE LYS A 18 8.254 -0.394 8.960 1.00 4.52 C ATOM 251 NZ LYS A 18 6.842 -0.437 9.430 1.00 0.33 N ATOM 0 H LYS A 18 11.241 2.872 9.640 1.00 55.30 H new ATOM 0 HA LYS A 18 10.960 2.077 12.369 1.00 70.52 H new ATOM 0 HB2 LYS A 18 11.533 0.751 9.723 1.00 54.22 H new ATOM 0 HB3 LYS A 18 11.814 -0.153 11.198 1.00 54.22 H new ATOM 0 HG2 LYS A 18 9.642 -0.752 10.976 1.00 11.55 H new ATOM 0 HG3 LYS A 18 9.315 0.805 11.710 1.00 11.55 H new ATOM 0 HD2 LYS A 18 8.335 1.569 9.829 1.00 43.13 H new ATOM 0 HD3 LYS A 18 9.738 1.156 8.863 1.00 43.13 H new ATOM 0 HE2 LYS A 18 8.273 -0.297 7.874 1.00 4.52 H new ATOM 0 HE3 LYS A 18 8.747 -1.335 9.205 1.00 4.52 H new ATOM 0 HZ1 LYS A 18 6.351 -1.237 8.982 1.00 0.33 H new ATOM 0 HZ2 LYS A 18 6.823 -0.555 10.463 1.00 0.33 H new ATOM 0 HZ3 LYS A 18 6.364 0.450 9.174 1.00 0.33 H new ATOM 265 N GLY A 19 13.969 2.291 11.079 1.00 71.04 N ATOM 266 CA GLY A 19 15.379 2.278 11.420 1.00 3.04 C ATOM 267 C GLY A 19 16.256 1.875 10.251 1.00 14.20 C ATOM 268 O GLY A 19 17.343 2.422 10.063 1.00 14.25 O ATOM 0 H GLY A 19 13.760 2.610 10.133 1.00 71.04 H new ATOM 0 HA2 GLY A 19 15.675 3.268 11.767 1.00 3.04 H new ATOM 0 HA3 GLY A 19 15.543 1.588 12.248 1.00 3.04 H new ATOM 272 N TYR A 20 15.784 0.915 9.463 1.00 13.25 N ATOM 273 CA TYR A 20 16.534 0.436 8.309 1.00 51.45 C ATOM 274 C TYR A 20 16.950 1.597 7.410 1.00 23.01 C ATOM 275 O TYR A 20 16.392 2.692 7.490 1.00 5.13 O ATOM 276 CB TYR A 20 15.698 -0.566 7.511 1.00 70.10 C ATOM 277 CG TYR A 20 15.181 -1.719 8.341 1.00 22.40 C ATOM 278 CD1 TYR A 20 16.041 -2.706 8.808 1.00 42.24 C ATOM 279 CD2 TYR A 20 13.833 -1.822 8.659 1.00 15.05 C ATOM 280 CE1 TYR A 20 15.573 -3.762 9.565 1.00 0.55 C ATOM 281 CE2 TYR A 20 13.356 -2.874 9.418 1.00 13.51 C ATOM 282 CZ TYR A 20 14.230 -3.841 9.868 1.00 13.13 C ATOM 283 OH TYR A 20 13.760 -4.890 10.624 1.00 33.33 O ATOM 0 H TYR A 20 14.885 0.454 9.603 1.00 13.25 H new ATOM 0 HA TYR A 20 17.434 -0.060 8.673 1.00 51.45 H new ATOM 0 HB2 TYR A 20 14.853 -0.045 7.062 1.00 70.10 H new ATOM 0 HB3 TYR A 20 16.301 -0.960 6.693 1.00 70.10 H new ATOM 0 HD1 TYR A 20 17.094 -2.646 8.575 1.00 42.24 H new ATOM 0 HD2 TYR A 20 13.146 -1.067 8.307 1.00 15.05 H new ATOM 0 HE1 TYR A 20 16.255 -4.522 9.918 1.00 0.55 H new ATOM 0 HE2 TYR A 20 12.305 -2.938 9.657 1.00 13.51 H new ATOM 0 HH TYR A 20 12.792 -4.796 10.748 1.00 33.33 H new ATOM 293 N THR A 21 17.936 1.349 6.553 1.00 55.15 N ATOM 294 CA THR A 21 18.429 2.372 5.638 1.00 34.45 C ATOM 295 C THR A 21 17.299 2.939 4.787 1.00 74.10 C ATOM 296 O THR A 21 17.327 4.105 4.397 1.00 3.54 O ATOM 297 CB THR A 21 19.525 1.815 4.711 1.00 21.51 C ATOM 298 OG1 THR A 21 20.133 2.882 3.975 1.00 21.22 O ATOM 299 CG2 THR A 21 18.948 0.790 3.746 1.00 42.25 C ATOM 0 H THR A 21 18.409 0.449 6.473 1.00 55.15 H new ATOM 0 HA THR A 21 18.852 3.167 6.251 1.00 34.45 H new ATOM 0 HB THR A 21 20.278 1.325 5.328 1.00 21.51 H new ATOM 0 HG1 THR A 21 20.830 2.520 3.389 1.00 21.22 H new ATOM 0 HG21 THR A 21 19.741 0.411 3.101 1.00 42.25 H new ATOM 0 HG22 THR A 21 18.512 -0.035 4.309 1.00 42.25 H new ATOM 0 HG23 THR A 21 18.177 1.259 3.135 1.00 42.25 H new ATOM 307 N GLY A 22 16.303 2.105 4.502 1.00 53.34 N ATOM 308 CA GLY A 22 15.176 2.543 3.698 1.00 23.10 C ATOM 309 C GLY A 22 14.664 1.454 2.776 1.00 1.30 C ATOM 310 O GLY A 22 15.422 0.582 2.353 1.00 53.33 O ATOM 0 H GLY A 22 16.256 1.135 4.813 1.00 53.34 H new ATOM 0 HA2 GLY A 22 14.369 2.868 4.355 1.00 23.10 H new ATOM 0 HA3 GLY A 22 15.471 3.408 3.105 1.00 23.10 H new ATOM 314 N GLY A 23 13.372 1.503 2.465 1.00 42.41 N ATOM 315 CA GLY A 23 12.781 0.507 1.591 1.00 43.02 C ATOM 316 C GLY A 23 12.846 0.906 0.130 1.00 61.12 C ATOM 317 O GLY A 23 12.267 1.914 -0.271 1.00 51.43 O ATOM 0 H GLY A 23 12.724 2.215 2.803 1.00 42.41 H new ATOM 0 HA2 GLY A 23 13.296 -0.444 1.728 1.00 43.02 H new ATOM 0 HA3 GLY A 23 11.741 0.350 1.876 1.00 43.02 H new ATOM 321 N ASN A 24 13.555 0.113 -0.668 1.00 14.14 N ATOM 322 CA ASN A 24 13.695 0.390 -2.093 1.00 0.45 C ATOM 323 C ASN A 24 13.138 -0.758 -2.928 1.00 33.22 C ATOM 324 O ASN A 24 13.163 -1.915 -2.508 1.00 23.43 O ATOM 325 CB ASN A 24 15.165 0.626 -2.445 1.00 62.31 C ATOM 326 CG ASN A 24 15.928 1.301 -1.322 1.00 22.11 C ATOM 327 OD1 ASN A 24 15.361 2.374 -0.783 1.00 33.25 O flip ATOM 328 ND2 ASN A 24 17.015 0.863 -0.944 1.00 32.32 N flip ATOM 0 H ASN A 24 14.041 -0.726 -0.352 1.00 14.14 H new ATOM 0 HA ASN A 24 13.124 1.290 -2.321 1.00 0.45 H new ATOM 0 HB2 ASN A 24 15.637 -0.328 -2.679 1.00 62.31 H new ATOM 0 HB3 ASN A 24 15.226 1.241 -3.343 1.00 62.31 H new ATOM 0 HD21 ASN A 24 17.413 0.035 -1.387 1.00 32.32 H new ATOM 0 HD22 ASN A 24 17.517 1.328 -0.188 1.00 32.32 H new ATOM 335 N CYS A 25 12.635 -0.431 -4.113 1.00 54.53 N ATOM 336 CA CYS A 25 12.071 -1.433 -5.009 1.00 31.21 C ATOM 337 C CYS A 25 13.040 -1.757 -6.142 1.00 24.10 C ATOM 338 O CYS A 25 13.820 -0.905 -6.568 1.00 24.12 O ATOM 339 CB CYS A 25 10.741 -0.943 -5.585 1.00 42.32 C ATOM 340 SG CYS A 25 9.459 -0.624 -4.331 1.00 24.34 S ATOM 0 H CYS A 25 12.606 0.522 -4.476 1.00 54.53 H new ATOM 0 HA CYS A 25 11.896 -2.342 -4.433 1.00 31.21 H new ATOM 0 HB2 CYS A 25 10.917 -0.027 -6.150 1.00 42.32 H new ATOM 0 HB3 CYS A 25 10.367 -1.685 -6.290 1.00 42.32 H new ATOM 345 N ARG A 26 12.985 -2.994 -6.626 1.00 13.25 N ATOM 346 CA ARG A 26 13.858 -3.431 -7.708 1.00 51.22 C ATOM 347 C ARG A 26 13.188 -4.519 -8.541 1.00 73.34 C ATOM 348 O ARG A 26 12.071 -4.942 -8.246 1.00 72.21 O ATOM 349 CB ARG A 26 15.183 -3.947 -7.146 1.00 24.52 C ATOM 350 CG ARG A 26 16.046 -2.861 -6.524 1.00 70.32 C ATOM 351 CD ARG A 26 16.549 -1.881 -7.572 1.00 61.35 C ATOM 352 NE ARG A 26 17.830 -1.289 -7.198 1.00 3.12 N ATOM 353 CZ ARG A 26 17.952 -0.285 -6.336 1.00 70.14 C ATOM 354 NH1 ARG A 26 16.876 0.235 -5.763 1.00 55.33 N ATOM 355 NH2 ARG A 26 19.153 0.200 -6.046 1.00 75.02 N ATOM 0 H ARG A 26 12.345 -3.711 -6.285 1.00 13.25 H new ATOM 0 HA ARG A 26 14.054 -2.574 -8.352 1.00 51.22 H new ATOM 0 HB2 ARG A 26 14.977 -4.710 -6.395 1.00 24.52 H new ATOM 0 HB3 ARG A 26 15.743 -4.431 -7.946 1.00 24.52 H new ATOM 0 HG2 ARG A 26 15.470 -2.325 -5.769 1.00 70.32 H new ATOM 0 HG3 ARG A 26 16.894 -3.317 -6.013 1.00 70.32 H new ATOM 0 HD2 ARG A 26 16.652 -2.394 -8.528 1.00 61.35 H new ATOM 0 HD3 ARG A 26 15.812 -1.091 -7.713 1.00 61.35 H new ATOM 0 HE ARG A 26 18.678 -1.667 -7.621 1.00 3.12 H new ATOM 0 HH11 ARG A 26 15.952 -0.135 -5.983 1.00 55.33 H new ATOM 0 HH12 ARG A 26 16.972 1.006 -5.102 1.00 55.33 H new ATOM 0 HH21 ARG A 26 19.983 -0.198 -6.485 1.00 75.02 H new ATOM 0 HH22 ARG A 26 19.246 0.971 -5.384 1.00 75.02 H new ATOM 369 N GLY A 27 13.878 -4.968 -9.585 1.00 65.41 N ATOM 370 CA GLY A 27 13.334 -6.003 -10.445 1.00 43.22 C ATOM 371 C GLY A 27 13.757 -7.394 -10.017 1.00 74.32 C ATOM 372 O GLY A 27 14.034 -8.253 -10.855 1.00 1.30 O ATOM 0 H GLY A 27 14.804 -4.633 -9.851 1.00 65.41 H new ATOM 0 HA2 GLY A 27 12.246 -5.940 -10.440 1.00 43.22 H new ATOM 0 HA3 GLY A 27 13.659 -5.827 -11.470 1.00 43.22 H new ATOM 376 N LYS A 28 13.807 -7.619 -8.709 1.00 23.04 N ATOM 377 CA LYS A 28 14.199 -8.916 -8.169 1.00 43.31 C ATOM 378 C LYS A 28 13.382 -10.038 -8.802 1.00 0.44 C ATOM 379 O LYS A 28 13.860 -11.164 -8.940 1.00 31.02 O ATOM 380 CB LYS A 28 14.020 -8.934 -6.649 1.00 61.14 C ATOM 381 CG LYS A 28 12.700 -8.344 -6.185 1.00 52.14 C ATOM 382 CD LYS A 28 12.879 -6.938 -5.638 1.00 3.12 C ATOM 383 CE LYS A 28 13.091 -6.949 -4.132 1.00 31.14 C ATOM 384 NZ LYS A 28 14.533 -6.846 -3.773 1.00 54.13 N ATOM 0 H LYS A 28 13.581 -6.919 -8.002 1.00 23.04 H new ATOM 0 HA LYS A 28 15.250 -9.078 -8.406 1.00 43.31 H new ATOM 0 HB2 LYS A 28 14.093 -9.962 -6.295 1.00 61.14 H new ATOM 0 HB3 LYS A 28 14.838 -8.380 -6.189 1.00 61.14 H new ATOM 0 HG2 LYS A 28 11.997 -8.325 -7.017 1.00 52.14 H new ATOM 0 HG3 LYS A 28 12.266 -8.982 -5.415 1.00 52.14 H new ATOM 0 HD2 LYS A 28 13.732 -6.464 -6.123 1.00 3.12 H new ATOM 0 HD3 LYS A 28 12.001 -6.338 -5.879 1.00 3.12 H new ATOM 0 HE2 LYS A 28 12.545 -6.120 -3.683 1.00 31.14 H new ATOM 0 HE3 LYS A 28 12.678 -7.867 -3.714 1.00 31.14 H new ATOM 0 HZ1 LYS A 28 14.779 -7.604 -3.104 1.00 54.13 H new ATOM 0 HZ2 LYS A 28 15.112 -6.940 -4.632 1.00 54.13 H new ATOM 0 HZ3 LYS A 28 14.716 -5.922 -3.332 1.00 54.13 H new ATOM 398 N ILE A 29 12.149 -9.722 -9.185 1.00 25.13 N ATOM 399 CA ILE A 29 11.268 -10.703 -9.805 1.00 30.43 C ATOM 400 C ILE A 29 10.243 -10.028 -10.709 1.00 51.31 C ATOM 401 O ILE A 29 9.946 -10.514 -11.800 1.00 62.53 O ATOM 402 CB ILE A 29 10.528 -11.543 -8.747 1.00 21.41 C ATOM 403 CG1 ILE A 29 9.964 -10.639 -7.649 1.00 54.14 C ATOM 404 CG2 ILE A 29 11.461 -12.588 -8.152 1.00 41.35 C ATOM 405 CD1 ILE A 29 9.238 -11.394 -6.558 1.00 23.12 C ATOM 0 H ILE A 29 11.738 -8.795 -9.077 1.00 25.13 H new ATOM 0 HA ILE A 29 11.899 -11.360 -10.403 1.00 30.43 H new ATOM 0 HB ILE A 29 9.698 -12.058 -9.230 1.00 21.41 H new ATOM 0 HG12 ILE A 29 10.780 -10.069 -7.204 1.00 54.14 H new ATOM 0 HG13 ILE A 29 9.280 -9.919 -8.098 1.00 54.14 H new ATOM 0 HG21 ILE A 29 10.923 -13.173 -7.406 1.00 41.35 H new ATOM 0 HG22 ILE A 29 11.819 -13.248 -8.942 1.00 41.35 H new ATOM 0 HG23 ILE A 29 12.310 -12.092 -7.681 1.00 41.35 H new ATOM 0 HD11 ILE A 29 8.865 -10.690 -5.814 1.00 23.12 H new ATOM 0 HD12 ILE A 29 8.401 -11.942 -6.990 1.00 23.12 H new ATOM 0 HD13 ILE A 29 9.924 -12.095 -6.082 1.00 23.12 H new ATOM 417 N ARG A 30 9.706 -8.902 -10.249 1.00 23.44 N ATOM 418 CA ARG A 30 8.715 -8.159 -11.016 1.00 54.22 C ATOM 419 C ARG A 30 8.324 -6.871 -10.296 1.00 73.45 C ATOM 420 O ARG A 30 7.152 -6.651 -9.993 1.00 54.21 O ATOM 421 CB ARG A 30 7.473 -9.020 -11.255 1.00 12.33 C ATOM 422 CG ARG A 30 6.950 -9.696 -9.998 1.00 13.32 C ATOM 423 CD ARG A 30 5.481 -10.067 -10.135 1.00 25.11 C ATOM 424 NE ARG A 30 5.048 -10.982 -9.082 1.00 52.03 N ATOM 425 CZ ARG A 30 4.833 -10.608 -7.826 1.00 51.10 C ATOM 426 NH1 ARG A 30 5.010 -9.344 -7.468 1.00 2.33 N ATOM 427 NH2 ARG A 30 4.439 -11.499 -6.925 1.00 62.12 N ATOM 0 H ARG A 30 9.941 -8.485 -9.348 1.00 23.44 H new ATOM 0 HA ARG A 30 9.158 -7.898 -11.977 1.00 54.22 H new ATOM 0 HB2 ARG A 30 6.685 -8.397 -11.677 1.00 12.33 H new ATOM 0 HB3 ARG A 30 7.708 -9.783 -11.997 1.00 12.33 H new ATOM 0 HG2 ARG A 30 7.536 -10.593 -9.795 1.00 13.32 H new ATOM 0 HG3 ARG A 30 7.080 -9.031 -9.145 1.00 13.32 H new ATOM 0 HD2 ARG A 30 4.874 -9.162 -10.102 1.00 25.11 H new ATOM 0 HD3 ARG A 30 5.313 -10.528 -11.108 1.00 25.11 H new ATOM 0 HE ARG A 30 4.903 -11.962 -9.325 1.00 52.03 H new ATOM 0 HH11 ARG A 30 5.312 -8.656 -8.158 1.00 2.33 H new ATOM 0 HH12 ARG A 30 4.844 -9.059 -6.503 1.00 2.33 H new ATOM 0 HH21 ARG A 30 4.301 -12.472 -7.197 1.00 62.12 H new ATOM 0 HH22 ARG A 30 4.274 -11.210 -5.961 1.00 62.12 H new ATOM 441 N GLN A 31 9.313 -6.026 -10.027 1.00 24.45 N ATOM 442 CA GLN A 31 9.072 -4.762 -9.341 1.00 64.05 C ATOM 443 C GLN A 31 8.542 -4.999 -7.931 1.00 63.43 C ATOM 444 O GLN A 31 7.345 -4.864 -7.675 1.00 24.22 O ATOM 445 CB GLN A 31 8.081 -3.909 -10.135 1.00 1.22 C ATOM 446 CG GLN A 31 8.395 -3.835 -11.620 1.00 73.14 C ATOM 447 CD GLN A 31 7.414 -4.625 -12.464 1.00 33.42 C ATOM 448 OE1 GLN A 31 7.808 -5.480 -13.258 1.00 52.22 O ATOM 449 NE2 GLN A 31 6.127 -4.344 -12.295 1.00 71.04 N ATOM 0 H GLN A 31 10.289 -6.193 -10.273 1.00 24.45 H new ATOM 0 HA GLN A 31 10.021 -4.231 -9.267 1.00 64.05 H new ATOM 0 HB2 GLN A 31 7.078 -4.316 -10.004 1.00 1.22 H new ATOM 0 HB3 GLN A 31 8.072 -2.900 -9.723 1.00 1.22 H new ATOM 0 HG2 GLN A 31 8.385 -2.793 -11.938 1.00 73.14 H new ATOM 0 HG3 GLN A 31 9.403 -4.211 -11.794 1.00 73.14 H new ATOM 0 HE21 GLN A 31 5.845 -3.628 -11.626 1.00 71.04 H new ATOM 0 HE22 GLN A 31 5.421 -4.845 -12.834 1.00 71.04 H new ATOM 458 N THR A 32 9.441 -5.355 -7.018 1.00 42.24 N ATOM 459 CA THR A 32 9.064 -5.613 -5.634 1.00 41.34 C ATOM 460 C THR A 32 9.866 -4.741 -4.675 1.00 32.14 C ATOM 461 O THR A 32 11.012 -4.387 -4.951 1.00 63.14 O ATOM 462 CB THR A 32 9.273 -7.093 -5.262 1.00 14.32 C ATOM 463 OG1 THR A 32 8.624 -7.935 -6.221 1.00 63.41 O ATOM 464 CG2 THR A 32 8.726 -7.383 -3.872 1.00 75.24 C ATOM 0 H THR A 32 10.435 -5.471 -7.213 1.00 42.24 H new ATOM 0 HA THR A 32 8.005 -5.369 -5.543 1.00 41.34 H new ATOM 0 HB THR A 32 10.343 -7.299 -5.264 1.00 14.32 H new ATOM 0 HG1 THR A 32 8.069 -8.595 -5.755 1.00 63.41 H new ATOM 0 HG21 THR A 32 8.885 -8.434 -3.631 1.00 75.24 H new ATOM 0 HG22 THR A 32 9.242 -6.761 -3.141 1.00 75.24 H new ATOM 0 HG23 THR A 32 7.659 -7.162 -3.848 1.00 75.24 H new ATOM 472 N CYS A 33 9.256 -4.398 -3.545 1.00 25.34 N ATOM 473 CA CYS A 33 9.913 -3.568 -2.543 1.00 3.25 C ATOM 474 C CYS A 33 10.771 -4.418 -1.610 1.00 4.55 C ATOM 475 O CYS A 33 10.511 -5.606 -1.420 1.00 23.15 O ATOM 476 CB CYS A 33 8.873 -2.792 -1.732 1.00 5.04 C ATOM 477 SG CYS A 33 9.074 -0.983 -1.802 1.00 44.23 S ATOM 0 H CYS A 33 8.307 -4.682 -3.301 1.00 25.34 H new ATOM 0 HA CYS A 33 10.561 -2.861 -3.061 1.00 3.25 H new ATOM 0 HB2 CYS A 33 7.878 -3.051 -2.095 1.00 5.04 H new ATOM 0 HB3 CYS A 33 8.926 -3.113 -0.692 1.00 5.04 H new ATOM 482 N HIS A 34 11.795 -3.799 -1.029 1.00 63.44 N ATOM 483 CA HIS A 34 12.692 -4.498 -0.115 1.00 73.22 C ATOM 484 C HIS A 34 13.444 -3.509 0.770 1.00 31.10 C ATOM 485 O HIS A 34 13.976 -2.509 0.288 1.00 44.10 O ATOM 486 CB HIS A 34 13.685 -5.357 -0.898 1.00 71.24 C ATOM 487 CG HIS A 34 14.418 -6.349 -0.049 1.00 64.34 C ATOM 488 ND1 HIS A 34 15.731 -6.707 -0.274 1.00 21.01 N ATOM 489 CD2 HIS A 34 14.016 -7.059 1.031 1.00 60.14 C ATOM 490 CE1 HIS A 34 16.104 -7.595 0.630 1.00 32.31 C ATOM 491 NE2 HIS A 34 15.081 -7.826 1.434 1.00 4.20 N ATOM 0 H HIS A 34 12.024 -2.816 -1.175 1.00 63.44 H new ATOM 0 HA HIS A 34 12.089 -5.144 0.523 1.00 73.22 H new ATOM 0 HB2 HIS A 34 13.151 -5.889 -1.685 1.00 71.24 H new ATOM 0 HB3 HIS A 34 14.409 -4.706 -1.388 1.00 71.24 H new ATOM 0 HD1 HIS A 34 16.322 -6.343 -1.022 1.00 21.01 H new ATOM 0 HD2 HIS A 34 13.039 -7.028 1.490 1.00 60.14 H new ATOM 0 HE1 HIS A 34 17.079 -8.054 0.700 1.00 32.31 H new ATOM 499 N CYS A 35 13.483 -3.795 2.067 1.00 2.32 N ATOM 500 CA CYS A 35 14.169 -2.931 3.021 1.00 54.44 C ATOM 501 C CYS A 35 15.557 -3.474 3.347 1.00 73.01 C ATOM 502 O CYS A 35 15.720 -4.662 3.627 1.00 51.15 O ATOM 503 CB CYS A 35 13.346 -2.798 4.304 1.00 60.32 C ATOM 504 SG CYS A 35 11.861 -1.758 4.131 1.00 11.41 S ATOM 0 H CYS A 35 13.047 -4.619 2.482 1.00 2.32 H new ATOM 0 HA CYS A 35 14.282 -1.947 2.566 1.00 54.44 H new ATOM 0 HB2 CYS A 35 13.044 -3.792 4.634 1.00 60.32 H new ATOM 0 HB3 CYS A 35 13.979 -2.381 5.087 1.00 60.32 H new ATOM 509 N TYR A 36 16.553 -2.596 3.309 1.00 21.43 N ATOM 510 CA TYR A 36 17.928 -2.988 3.599 1.00 54.34 C ATOM 511 C TYR A 36 18.404 -2.373 4.911 1.00 20.33 C ATOM 512 O TYR A 36 19.598 -2.366 5.207 1.00 33.12 O ATOM 513 CB TYR A 36 18.852 -2.561 2.458 1.00 45.05 C ATOM 514 CG TYR A 36 18.313 -2.893 1.085 1.00 50.45 C ATOM 515 CD1 TYR A 36 17.425 -2.040 0.441 1.00 41.24 C ATOM 516 CD2 TYR A 36 18.692 -4.059 0.431 1.00 42.42 C ATOM 517 CE1 TYR A 36 16.929 -2.339 -0.813 1.00 62.34 C ATOM 518 CE2 TYR A 36 18.202 -4.366 -0.824 1.00 44.50 C ATOM 519 CZ TYR A 36 17.321 -3.503 -1.442 1.00 31.13 C ATOM 520 OH TYR A 36 16.830 -3.804 -2.692 1.00 23.35 O ATOM 0 H TYR A 36 16.435 -1.609 3.081 1.00 21.43 H new ATOM 0 HA TYR A 36 17.958 -4.073 3.696 1.00 54.34 H new ATOM 0 HB2 TYR A 36 19.022 -1.486 2.522 1.00 45.05 H new ATOM 0 HB3 TYR A 36 19.820 -3.045 2.586 1.00 45.05 H new ATOM 0 HD1 TYR A 36 17.117 -1.127 0.929 1.00 41.24 H new ATOM 0 HD2 TYR A 36 19.381 -4.737 0.912 1.00 42.42 H new ATOM 0 HE1 TYR A 36 16.238 -1.666 -1.298 1.00 62.34 H new ATOM 0 HE2 TYR A 36 18.507 -5.277 -1.318 1.00 44.50 H new ATOM 0 HH TYR A 36 17.205 -4.657 -2.994 1.00 23.35 H new