USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=10 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 Set 1.1: A 24 ASN :FLIP amide:sc= 0.791 F(o=-0.92,f=0.79) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 28 LYS NZ :NH3+ -172:sc= -1 (180deg=-1.19) USER MOD Set 2.2: A 34 HIS : no HD1:sc= -0.329 X(o=-1.3,f=-1.3) USER MOD Set 3.1: A 14 HIS : no HD1:sc= -0.888 X(o=-45,f=-45) USER MOD Set 3.2: A 15 CYS SG : rot -114:sc= -23.4! USER MOD Set 3.3: A 35 CYS SG : rot -85:sc= -20.9! USER MOD Single : A 7 ASN : amide:sc= -1.53 K(o=-1.5,f=-2.9) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 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 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot -1:sc= -0.555 USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 3.367 3.215 -4.116 1.00 42.22 N ATOM 29 CA GLY A 3 4.616 3.882 -4.436 1.00 53.04 C ATOM 30 C GLY A 3 5.766 2.909 -4.603 1.00 4.41 C ATOM 31 O GLY A 3 5.869 1.926 -3.869 1.00 4.34 O ATOM 0 HA2 GLY A 3 4.493 4.456 -5.355 1.00 53.04 H new ATOM 0 HA3 GLY A 3 4.857 4.593 -3.646 1.00 53.04 H new ATOM 35 N CYS A 4 6.634 3.182 -5.572 1.00 32.11 N ATOM 36 CA CYS A 4 7.782 2.323 -5.835 1.00 30.10 C ATOM 37 C CYS A 4 8.594 2.847 -7.016 1.00 71.31 C ATOM 38 O CYS A 4 9.773 3.177 -6.893 1.00 4.32 O ATOM 39 CB CYS A 4 7.321 0.891 -6.114 1.00 12.00 C ATOM 40 SG CYS A 4 7.790 -0.306 -4.824 1.00 24.13 S ATOM 0 H CYS A 4 6.564 3.992 -6.188 1.00 32.11 H new ATOM 0 HA CYS A 4 8.417 2.327 -4.949 1.00 30.10 H new ATOM 0 HB2 CYS A 4 6.237 0.885 -6.223 1.00 12.00 H new ATOM 0 HB3 CYS A 4 7.739 0.565 -7.066 1.00 12.00 H new ATOM 45 N PRO A 5 7.949 2.925 -8.189 1.00 74.34 N ATOM 46 CA PRO A 5 8.591 3.408 -9.415 1.00 53.23 C ATOM 47 C PRO A 5 8.884 4.904 -9.365 1.00 74.23 C ATOM 48 O PRO A 5 9.979 5.343 -9.715 1.00 1.14 O ATOM 49 CB PRO A 5 7.557 3.102 -10.502 1.00 31.32 C ATOM 50 CG PRO A 5 6.251 3.078 -9.786 1.00 14.22 C ATOM 51 CD PRO A 5 6.542 2.548 -8.409 1.00 63.54 C ATOM 0 HA PRO A 5 9.558 2.934 -9.582 1.00 53.23 H new ATOM 0 HB2 PRO A 5 7.567 3.862 -11.283 1.00 31.32 H new ATOM 0 HB3 PRO A 5 7.761 2.147 -10.985 1.00 31.32 H new ATOM 0 HG2 PRO A 5 5.815 4.076 -9.736 1.00 14.22 H new ATOM 0 HG3 PRO A 5 5.533 2.443 -10.305 1.00 14.22 H new ATOM 0 HD2 PRO A 5 5.885 2.992 -7.661 1.00 63.54 H new ATOM 0 HD3 PRO A 5 6.402 1.468 -8.356 1.00 63.54 H new ATOM 59 N TRP A 6 7.899 5.680 -8.929 1.00 15.21 N ATOM 60 CA TRP A 6 8.052 7.128 -8.833 1.00 33.50 C ATOM 61 C TRP A 6 7.845 7.603 -7.399 1.00 62.01 C ATOM 62 O TRP A 6 8.473 8.565 -6.958 1.00 73.22 O ATOM 63 CB TRP A 6 7.061 7.829 -9.764 1.00 32.34 C ATOM 64 CG TRP A 6 5.848 7.003 -10.071 1.00 24.10 C ATOM 65 CD1 TRP A 6 5.645 6.224 -11.174 1.00 42.45 C ATOM 66 CD2 TRP A 6 4.672 6.876 -9.266 1.00 35.34 C ATOM 67 NE1 TRP A 6 4.413 5.621 -11.104 1.00 32.24 N ATOM 68 CE2 TRP A 6 3.796 6.003 -9.942 1.00 2.42 C ATOM 69 CE3 TRP A 6 4.273 7.412 -8.038 1.00 72.22 C ATOM 70 CZ2 TRP A 6 2.548 5.658 -9.431 1.00 11.33 C ATOM 71 CZ3 TRP A 6 3.033 7.069 -7.533 1.00 24.55 C ATOM 72 CH2 TRP A 6 2.183 6.198 -8.227 1.00 62.03 C ATOM 0 H TRP A 6 6.986 5.332 -8.636 1.00 15.21 H new ATOM 0 HA TRP A 6 9.067 7.382 -9.137 1.00 33.50 H new ATOM 0 HB2 TRP A 6 6.747 8.768 -9.308 1.00 32.34 H new ATOM 0 HB3 TRP A 6 7.566 8.081 -10.697 1.00 32.34 H new ATOM 0 HD1 TRP A 6 6.350 6.100 -11.983 1.00 42.45 H new ATOM 0 HE1 TRP A 6 4.021 4.991 -11.804 1.00 32.24 H new ATOM 0 HE3 TRP A 6 4.922 8.082 -7.494 1.00 72.22 H new ATOM 0 HZ2 TRP A 6 1.891 4.988 -9.965 1.00 11.33 H new ATOM 0 HZ3 TRP A 6 2.714 7.480 -6.587 1.00 24.55 H new ATOM 0 HH2 TRP A 6 1.221 5.948 -7.804 1.00 62.03 H new ATOM 83 N ASN A 7 6.962 6.922 -6.676 1.00 13.50 N ATOM 84 CA ASN A 7 6.673 7.277 -5.291 1.00 73.40 C ATOM 85 C ASN A 7 7.569 6.499 -4.332 1.00 44.13 C ATOM 86 O ASN A 7 7.208 6.266 -3.179 1.00 51.23 O ATOM 87 CB ASN A 7 5.203 7.001 -4.969 1.00 14.55 C ATOM 88 CG ASN A 7 4.377 8.272 -4.907 1.00 33.11 C ATOM 89 OD1 ASN A 7 4.753 9.298 -5.472 1.00 44.44 O ATOM 90 ND2 ASN A 7 3.244 8.208 -4.217 1.00 74.24 N ATOM 0 H ASN A 7 6.435 6.122 -7.026 1.00 13.50 H new ATOM 0 HA ASN A 7 6.873 8.341 -5.165 1.00 73.40 H new ATOM 0 HB2 ASN A 7 4.786 6.337 -5.726 1.00 14.55 H new ATOM 0 HB3 ASN A 7 5.135 6.479 -4.014 1.00 14.55 H new ATOM 0 HD21 ASN A 7 2.647 9.031 -4.140 1.00 74.24 H new ATOM 0 HD22 ASN A 7 2.971 7.336 -3.764 1.00 74.24 H new ATOM 97 N ALA A 8 8.741 6.101 -4.818 1.00 33.21 N ATOM 98 CA ALA A 8 9.690 5.352 -4.004 1.00 2.10 C ATOM 99 C ALA A 8 9.923 6.038 -2.662 1.00 30.42 C ATOM 100 O ALA A 8 10.178 5.379 -1.653 1.00 64.14 O ATOM 101 CB ALA A 8 11.007 5.185 -4.749 1.00 35.35 C ATOM 0 H ALA A 8 9.055 6.285 -5.771 1.00 33.21 H new ATOM 0 HA ALA A 8 9.267 4.366 -3.810 1.00 2.10 H new ATOM 0 HB1 ALA A 8 11.707 4.624 -4.130 1.00 35.35 H new ATOM 0 HB2 ALA A 8 10.833 4.645 -5.680 1.00 35.35 H new ATOM 0 HB3 ALA A 8 11.426 6.166 -4.972 1.00 35.35 H new ATOM 107 N TYR A 9 9.834 7.363 -2.657 1.00 31.15 N ATOM 108 CA TYR A 9 10.038 8.138 -1.438 1.00 61.24 C ATOM 109 C TYR A 9 9.154 7.619 -0.308 1.00 40.23 C ATOM 110 O TYR A 9 9.505 7.725 0.866 1.00 32.24 O ATOM 111 CB TYR A 9 9.743 9.617 -1.694 1.00 71.32 C ATOM 112 CG TYR A 9 10.924 10.524 -1.434 1.00 23.33 C ATOM 113 CD1 TYR A 9 11.267 10.898 -0.140 1.00 75.42 C ATOM 114 CD2 TYR A 9 11.699 11.006 -2.482 1.00 11.13 C ATOM 115 CE1 TYR A 9 12.344 11.727 0.102 1.00 25.21 C ATOM 116 CE2 TYR A 9 12.780 11.835 -2.249 1.00 34.43 C ATOM 117 CZ TYR A 9 13.098 12.192 -0.955 1.00 40.42 C ATOM 118 OH TYR A 9 14.173 13.017 -0.718 1.00 5.41 O ATOM 0 H TYR A 9 9.622 7.923 -3.483 1.00 31.15 H new ATOM 0 HA TYR A 9 11.080 8.029 -1.138 1.00 61.24 H new ATOM 0 HB2 TYR A 9 9.421 9.741 -2.728 1.00 71.32 H new ATOM 0 HB3 TYR A 9 8.911 9.928 -1.062 1.00 71.32 H new ATOM 0 HD1 TYR A 9 10.681 10.534 0.691 1.00 75.42 H new ATOM 0 HD2 TYR A 9 11.452 10.728 -3.496 1.00 11.13 H new ATOM 0 HE1 TYR A 9 12.595 12.010 1.114 1.00 25.21 H new ATOM 0 HE2 TYR A 9 13.372 12.201 -3.075 1.00 34.43 H new ATOM 0 HH TYR A 9 14.598 13.254 -1.569 1.00 5.41 H new ATOM 128 N GLU A 10 8.006 7.058 -0.674 1.00 14.21 N ATOM 129 CA GLU A 10 7.071 6.523 0.309 1.00 54.02 C ATOM 130 C GLU A 10 7.621 5.250 0.946 1.00 15.21 C ATOM 131 O GLU A 10 7.694 5.137 2.170 1.00 30.21 O ATOM 132 CB GLU A 10 5.718 6.235 -0.345 1.00 53.55 C ATOM 133 CG GLU A 10 4.759 5.470 0.551 1.00 54.32 C ATOM 134 CD GLU A 10 4.730 6.008 1.968 1.00 24.35 C ATOM 135 OE1 GLU A 10 4.476 7.218 2.140 1.00 42.12 O ATOM 136 OE2 GLU A 10 4.962 5.217 2.907 1.00 64.32 O ATOM 0 H GLU A 10 7.701 6.962 -1.643 1.00 14.21 H new ATOM 0 HA GLU A 10 6.937 7.271 1.090 1.00 54.02 H new ATOM 0 HB2 GLU A 10 5.256 7.179 -0.635 1.00 53.55 H new ATOM 0 HB3 GLU A 10 5.880 5.665 -1.260 1.00 53.55 H new ATOM 0 HG2 GLU A 10 3.756 5.518 0.128 1.00 54.32 H new ATOM 0 HG3 GLU A 10 5.047 4.419 0.571 1.00 54.32 H new ATOM 143 N CYS A 11 8.005 4.294 0.107 1.00 3.23 N ATOM 144 CA CYS A 11 8.548 3.029 0.586 1.00 34.53 C ATOM 145 C CYS A 11 9.890 3.240 1.280 1.00 21.14 C ATOM 146 O CYS A 11 10.286 2.454 2.142 1.00 53.32 O ATOM 147 CB CYS A 11 8.711 2.047 -0.576 1.00 12.10 C ATOM 148 SG CYS A 11 8.381 0.311 -0.135 1.00 34.31 S ATOM 0 H CYS A 11 7.950 4.372 -0.909 1.00 3.23 H new ATOM 0 HA CYS A 11 7.847 2.613 1.309 1.00 34.53 H new ATOM 0 HB2 CYS A 11 8.038 2.340 -1.382 1.00 12.10 H new ATOM 0 HB3 CYS A 11 9.727 2.125 -0.964 1.00 12.10 H new ATOM 153 N ASP A 12 10.585 4.306 0.899 1.00 23.32 N ATOM 154 CA ASP A 12 11.883 4.622 1.485 1.00 33.02 C ATOM 155 C ASP A 12 11.726 5.108 2.923 1.00 72.51 C ATOM 156 O ASP A 12 12.252 4.499 3.855 1.00 74.21 O ATOM 157 CB ASP A 12 12.598 5.685 0.650 1.00 50.00 C ATOM 158 CG ASP A 12 13.721 6.361 1.412 1.00 63.44 C ATOM 159 OD1 ASP A 12 13.436 7.312 2.169 1.00 60.42 O ATOM 160 OD2 ASP A 12 14.886 5.939 1.250 1.00 72.11 O ATOM 0 H ASP A 12 10.272 4.966 0.187 1.00 23.32 H new ATOM 0 HA ASP A 12 12.483 3.712 1.491 1.00 33.02 H new ATOM 0 HB2 ASP A 12 13.001 5.224 -0.252 1.00 50.00 H new ATOM 0 HB3 ASP A 12 11.877 6.437 0.329 1.00 50.00 H new ATOM 165 N ARG A 13 11.000 6.208 3.095 1.00 62.44 N ATOM 166 CA ARG A 13 10.776 6.776 4.418 1.00 2.23 C ATOM 167 C ARG A 13 10.061 5.778 5.325 1.00 43.33 C ATOM 168 O ARG A 13 10.095 5.901 6.550 1.00 43.24 O ATOM 169 CB ARG A 13 9.956 8.063 4.312 1.00 41.22 C ATOM 170 CG ARG A 13 10.732 9.234 3.731 1.00 24.21 C ATOM 171 CD ARG A 13 10.997 10.302 4.780 1.00 25.04 C ATOM 172 NE ARG A 13 11.201 11.618 4.182 1.00 44.40 N ATOM 173 CZ ARG A 13 11.114 12.756 4.862 1.00 53.32 C ATOM 174 NH1 ARG A 13 10.828 12.739 6.156 1.00 31.43 N ATOM 175 NH2 ARG A 13 11.313 13.915 4.247 1.00 53.13 N ATOM 0 H ARG A 13 10.557 6.723 2.334 1.00 62.44 H new ATOM 0 HA ARG A 13 11.747 7.007 4.855 1.00 2.23 H new ATOM 0 HB2 ARG A 13 9.080 7.875 3.692 1.00 41.22 H new ATOM 0 HB3 ARG A 13 9.593 8.335 5.303 1.00 41.22 H new ATOM 0 HG2 ARG A 13 11.679 8.879 3.325 1.00 24.21 H new ATOM 0 HG3 ARG A 13 10.172 9.667 2.902 1.00 24.21 H new ATOM 0 HD2 ARG A 13 10.157 10.345 5.473 1.00 25.04 H new ATOM 0 HD3 ARG A 13 11.877 10.028 5.362 1.00 25.04 H new ATOM 0 HE ARG A 13 11.422 11.666 3.188 1.00 44.40 H new ATOM 0 HH11 ARG A 13 10.674 11.850 6.633 1.00 31.43 H new ATOM 0 HH12 ARG A 13 10.762 13.614 6.675 1.00 31.43 H new ATOM 0 HH21 ARG A 13 11.533 13.933 3.251 1.00 53.13 H new ATOM 0 HH22 ARG A 13 11.246 14.788 4.770 1.00 53.13 H new ATOM 189 N HIS A 14 9.414 4.791 4.714 1.00 31.35 N ATOM 190 CA HIS A 14 8.691 3.771 5.466 1.00 14.33 C ATOM 191 C HIS A 14 9.629 3.024 6.410 1.00 55.32 C ATOM 192 O HIS A 14 9.290 2.771 7.567 1.00 43.35 O ATOM 193 CB HIS A 14 8.017 2.785 4.512 1.00 41.14 C ATOM 194 CG HIS A 14 7.256 1.701 5.210 1.00 75.23 C ATOM 195 ND1 HIS A 14 5.892 1.747 5.408 1.00 33.12 N ATOM 196 CD2 HIS A 14 7.674 0.535 5.756 1.00 44.23 C ATOM 197 CE1 HIS A 14 5.505 0.658 6.048 1.00 70.44 C ATOM 198 NE2 HIS A 14 6.568 -0.094 6.270 1.00 72.50 N ATOM 0 H HIS A 14 9.375 4.676 3.701 1.00 31.35 H new ATOM 0 HA HIS A 14 7.926 4.269 6.062 1.00 14.33 H new ATOM 0 HB2 HIS A 14 7.337 3.332 3.858 1.00 41.14 H new ATOM 0 HB3 HIS A 14 8.776 2.332 3.875 1.00 41.14 H new ATOM 0 HD2 HIS A 14 8.689 0.168 5.782 1.00 44.23 H new ATOM 0 HE1 HIS A 14 4.492 0.423 6.340 1.00 70.44 H new ATOM 0 HE2 HIS A 14 6.567 -0.996 6.746 1.00 72.50 H new ATOM 206 N CYS A 15 10.808 2.673 5.908 1.00 11.24 N ATOM 207 CA CYS A 15 11.795 1.954 6.705 1.00 14.10 C ATOM 208 C CYS A 15 12.725 2.926 7.425 1.00 32.15 C ATOM 209 O CYS A 15 13.193 2.651 8.530 1.00 33.15 O ATOM 210 CB CYS A 15 12.611 1.014 5.816 1.00 30.54 C ATOM 211 SG CYS A 15 11.612 -0.224 4.928 1.00 32.14 S ATOM 0 H CYS A 15 11.103 2.875 4.953 1.00 11.24 H new ATOM 0 HA CYS A 15 11.263 1.366 7.453 1.00 14.10 H new ATOM 0 HB2 CYS A 15 13.164 1.608 5.089 1.00 30.54 H new ATOM 0 HB3 CYS A 15 13.347 0.497 6.432 1.00 30.54 H new ATOM 0 HG CYS A 15 11.905 -1.413 5.366 1.00 32.14 H new ATOM 216 N VAL A 16 12.989 4.064 6.791 1.00 14.14 N ATOM 217 CA VAL A 16 13.861 5.078 7.372 1.00 63.25 C ATOM 218 C VAL A 16 13.433 5.424 8.793 1.00 74.10 C ATOM 219 O VAL A 16 14.257 5.795 9.628 1.00 23.52 O ATOM 220 CB VAL A 16 13.870 6.363 6.523 1.00 64.05 C ATOM 221 CG1 VAL A 16 14.745 7.425 7.171 1.00 15.42 C ATOM 222 CG2 VAL A 16 14.343 6.063 5.108 1.00 55.11 C ATOM 0 H VAL A 16 12.612 4.307 5.875 1.00 14.14 H new ATOM 0 HA VAL A 16 14.866 4.657 7.392 1.00 63.25 H new ATOM 0 HB VAL A 16 12.852 6.748 6.468 1.00 64.05 H new ATOM 0 HG11 VAL A 16 14.739 8.326 6.557 1.00 15.42 H new ATOM 0 HG12 VAL A 16 14.358 7.659 8.163 1.00 15.42 H new ATOM 0 HG13 VAL A 16 15.765 7.052 7.258 1.00 15.42 H new ATOM 0 HG21 VAL A 16 14.343 6.982 4.522 1.00 55.11 H new ATOM 0 HG22 VAL A 16 15.353 5.653 5.141 1.00 55.11 H new ATOM 0 HG23 VAL A 16 13.672 5.338 4.646 1.00 55.11 H new ATOM 232 N SER A 17 12.137 5.300 9.061 1.00 34.22 N ATOM 233 CA SER A 17 11.597 5.603 10.382 1.00 72.35 C ATOM 234 C SER A 17 11.882 4.466 11.359 1.00 44.52 C ATOM 235 O SER A 17 12.182 4.699 12.530 1.00 1.41 O ATOM 236 CB SER A 17 10.089 5.850 10.295 1.00 25.42 C ATOM 237 OG SER A 17 9.742 7.094 10.877 1.00 4.20 O ATOM 0 H SER A 17 11.441 4.992 8.381 1.00 34.22 H new ATOM 0 HA SER A 17 12.085 6.506 10.749 1.00 72.35 H new ATOM 0 HB2 SER A 17 9.774 5.833 9.252 1.00 25.42 H new ATOM 0 HB3 SER A 17 9.556 5.046 10.802 1.00 25.42 H new ATOM 0 HG SER A 17 8.774 7.229 10.807 1.00 4.20 H new ATOM 243 N LYS A 18 11.787 3.235 10.869 1.00 41.12 N ATOM 244 CA LYS A 18 12.036 2.061 11.696 1.00 32.50 C ATOM 245 C LYS A 18 13.501 1.989 12.113 1.00 2.11 C ATOM 246 O LYS A 18 13.818 1.608 13.239 1.00 64.41 O ATOM 247 CB LYS A 18 11.647 0.788 10.941 1.00 71.34 C ATOM 248 CG LYS A 18 10.170 0.447 11.042 1.00 2.14 C ATOM 249 CD LYS A 18 9.397 0.952 9.835 1.00 21.45 C ATOM 250 CE LYS A 18 8.448 -0.108 9.299 1.00 75.51 C ATOM 251 NZ LYS A 18 7.096 -0.006 9.916 1.00 40.12 N ATOM 0 H LYS A 18 11.539 3.024 9.902 1.00 41.12 H new ATOM 0 HA LYS A 18 11.425 2.145 12.595 1.00 32.50 H new ATOM 0 HB2 LYS A 18 11.913 0.903 9.890 1.00 71.34 H new ATOM 0 HB3 LYS A 18 12.231 -0.047 11.328 1.00 71.34 H new ATOM 0 HG2 LYS A 18 10.050 -0.633 11.126 1.00 2.14 H new ATOM 0 HG3 LYS A 18 9.756 0.885 11.950 1.00 2.14 H new ATOM 0 HD2 LYS A 18 8.832 1.843 10.110 1.00 21.45 H new ATOM 0 HD3 LYS A 18 10.095 1.247 9.052 1.00 21.45 H new ATOM 0 HE2 LYS A 18 8.362 -0.005 8.217 1.00 75.51 H new ATOM 0 HE3 LYS A 18 8.862 -1.097 9.493 1.00 75.51 H new ATOM 0 HZ1 LYS A 18 6.479 -0.746 9.524 1.00 40.12 H new ATOM 0 HZ2 LYS A 18 7.174 -0.130 10.946 1.00 40.12 H new ATOM 0 HZ3 LYS A 18 6.690 0.929 9.709 1.00 40.12 H new ATOM 265 N GLY A 19 14.391 2.360 11.198 1.00 44.42 N ATOM 266 CA GLY A 19 15.812 2.332 11.491 1.00 44.33 C ATOM 267 C GLY A 19 16.650 2.016 10.268 1.00 44.23 C ATOM 268 O GLY A 19 17.705 2.616 10.057 1.00 31.13 O ATOM 0 H GLY A 19 14.153 2.679 10.259 1.00 44.42 H new ATOM 0 HA2 GLY A 19 16.115 3.297 11.896 1.00 44.33 H new ATOM 0 HA3 GLY A 19 16.006 1.587 12.263 1.00 44.33 H new ATOM 272 N TYR A 20 16.182 1.071 9.460 1.00 2.21 N ATOM 273 CA TYR A 20 16.898 0.673 8.254 1.00 51.53 C ATOM 274 C TYR A 20 17.236 1.888 7.395 1.00 12.51 C ATOM 275 O TYR A 20 16.759 2.995 7.648 1.00 2.53 O ATOM 276 CB TYR A 20 16.063 -0.320 7.444 1.00 20.55 C ATOM 277 CG TYR A 20 15.540 -1.479 8.263 1.00 71.21 C ATOM 278 CD1 TYR A 20 16.358 -2.556 8.580 1.00 25.35 C ATOM 279 CD2 TYR A 20 14.227 -1.498 8.718 1.00 43.32 C ATOM 280 CE1 TYR A 20 15.885 -3.618 9.327 1.00 12.44 C ATOM 281 CE2 TYR A 20 13.746 -2.554 9.466 1.00 34.04 C ATOM 282 CZ TYR A 20 14.578 -3.612 9.768 1.00 10.44 C ATOM 283 OH TYR A 20 14.101 -4.666 10.513 1.00 65.32 O ATOM 0 H TYR A 20 15.310 0.566 9.619 1.00 2.21 H new ATOM 0 HA TYR A 20 17.829 0.194 8.557 1.00 51.53 H new ATOM 0 HB2 TYR A 20 15.221 0.207 6.996 1.00 20.55 H new ATOM 0 HB3 TYR A 20 16.668 -0.708 6.625 1.00 20.55 H new ATOM 0 HD1 TYR A 20 17.382 -2.563 8.237 1.00 25.35 H new ATOM 0 HD2 TYR A 20 13.572 -0.673 8.482 1.00 43.32 H new ATOM 0 HE1 TYR A 20 16.535 -4.448 9.564 1.00 12.44 H new ATOM 0 HE2 TYR A 20 12.723 -2.552 9.813 1.00 34.04 H new ATOM 0 HH TYR A 20 13.162 -4.505 10.744 1.00 65.32 H new ATOM 293 N THR A 21 18.062 1.674 6.376 1.00 23.51 N ATOM 294 CA THR A 21 18.466 2.749 5.479 1.00 14.12 C ATOM 295 C THR A 21 17.275 3.284 4.692 1.00 12.53 C ATOM 296 O THR A 21 17.248 4.452 4.307 1.00 53.43 O ATOM 297 CB THR A 21 19.550 2.280 4.491 1.00 21.31 C ATOM 298 OG1 THR A 21 20.086 3.403 3.782 1.00 22.54 O ATOM 299 CG2 THR A 21 18.982 1.273 3.502 1.00 51.41 C ATOM 0 H THR A 21 18.465 0.764 6.151 1.00 23.51 H new ATOM 0 HA THR A 21 18.874 3.544 6.103 1.00 14.12 H new ATOM 0 HB THR A 21 20.345 1.798 5.060 1.00 21.31 H new ATOM 0 HG1 THR A 21 20.776 3.096 3.157 1.00 22.54 H new ATOM 0 HG21 THR A 21 19.766 0.956 2.814 1.00 51.41 H new ATOM 0 HG22 THR A 21 18.602 0.406 4.043 1.00 51.41 H new ATOM 0 HG23 THR A 21 18.170 1.734 2.939 1.00 51.41 H new ATOM 307 N GLY A 22 16.290 2.422 4.458 1.00 42.24 N ATOM 308 CA GLY A 22 15.109 2.828 3.718 1.00 64.10 C ATOM 309 C GLY A 22 14.564 1.717 2.843 1.00 54.34 C ATOM 310 O GLY A 22 15.316 0.873 2.358 1.00 34.21 O ATOM 0 H GLY A 22 16.289 1.450 4.768 1.00 42.24 H new ATOM 0 HA2 GLY A 22 14.337 3.147 4.418 1.00 64.10 H new ATOM 0 HA3 GLY A 22 15.352 3.690 3.097 1.00 64.10 H new ATOM 314 N GLY A 23 13.249 1.717 2.640 1.00 23.34 N ATOM 315 CA GLY A 23 12.626 0.696 1.819 1.00 34.53 C ATOM 316 C GLY A 23 12.637 1.050 0.346 1.00 75.05 C ATOM 317 O GLY A 23 12.022 2.033 -0.068 1.00 25.42 O ATOM 0 H GLY A 23 12.605 2.406 3.030 1.00 23.34 H new ATOM 0 HA2 GLY A 23 13.146 -0.251 1.966 1.00 34.53 H new ATOM 0 HA3 GLY A 23 11.597 0.549 2.146 1.00 34.53 H new ATOM 321 N ASN A 24 13.338 0.248 -0.449 1.00 42.32 N ATOM 322 CA ASN A 24 13.429 0.484 -1.886 1.00 15.15 C ATOM 323 C ASN A 24 12.870 -0.701 -2.668 1.00 14.35 C ATOM 324 O ASN A 24 12.904 -1.839 -2.200 1.00 22.31 O ATOM 325 CB ASN A 24 14.882 0.738 -2.291 1.00 72.54 C ATOM 326 CG ASN A 24 15.668 1.453 -1.210 1.00 30.45 C ATOM 327 OD1 ASN A 24 15.096 2.525 -0.673 1.00 30.50 O flip ATOM 328 ND2 ASN A 24 16.776 1.046 -0.860 1.00 62.44 N flip ATOM 0 H ASN A 24 13.851 -0.571 -0.123 1.00 42.32 H new ATOM 0 HA ASN A 24 12.834 1.366 -2.123 1.00 15.15 H new ATOM 0 HB2 ASN A 24 15.364 -0.213 -2.518 1.00 72.54 H new ATOM 0 HB3 ASN A 24 14.903 1.332 -3.205 1.00 72.54 H new ATOM 0 HD21 ASN A 24 17.177 0.218 -1.300 1.00 62.44 H new ATOM 0 HD22 ASN A 24 17.292 1.537 -0.130 1.00 62.44 H new ATOM 335 N CYS A 25 12.355 -0.425 -3.861 1.00 41.13 N ATOM 336 CA CYS A 25 11.789 -1.466 -4.710 1.00 33.55 C ATOM 337 C CYS A 25 12.743 -1.821 -5.846 1.00 61.31 C ATOM 338 O CYS A 25 13.498 -0.974 -6.324 1.00 32.11 O ATOM 339 CB CYS A 25 10.444 -1.013 -5.281 1.00 50.31 C ATOM 340 SG CYS A 25 9.329 -0.262 -4.052 1.00 11.33 S ATOM 0 H CYS A 25 12.318 0.512 -4.262 1.00 41.13 H new ATOM 0 HA CYS A 25 11.635 -2.355 -4.098 1.00 33.55 H new ATOM 0 HB2 CYS A 25 10.624 -0.293 -6.080 1.00 50.31 H new ATOM 0 HB3 CYS A 25 9.945 -1.871 -5.732 1.00 50.31 H new ATOM 345 N ARG A 26 12.703 -3.079 -6.274 1.00 3.01 N ATOM 346 CA ARG A 26 13.565 -3.546 -7.353 1.00 73.52 C ATOM 347 C ARG A 26 12.859 -4.608 -8.191 1.00 75.14 C ATOM 348 O ARG A 26 11.711 -4.962 -7.925 1.00 31.14 O ATOM 349 CB ARG A 26 14.868 -4.113 -6.786 1.00 15.14 C ATOM 350 CG ARG A 26 15.661 -3.110 -5.964 1.00 33.12 C ATOM 351 CD ARG A 26 16.233 -2.003 -6.836 1.00 35.30 C ATOM 352 NE ARG A 26 17.683 -1.898 -6.705 1.00 43.04 N ATOM 353 CZ ARG A 26 18.443 -1.167 -7.514 1.00 32.11 C ATOM 354 NH1 ARG A 26 17.892 -0.481 -8.505 1.00 51.44 N ATOM 355 NH2 ARG A 26 19.756 -1.122 -7.331 1.00 2.41 N ATOM 0 H ARG A 26 12.083 -3.792 -5.890 1.00 3.01 H new ATOM 0 HA ARG A 26 13.796 -2.695 -7.994 1.00 73.52 H new ATOM 0 HB2 ARG A 26 14.638 -4.978 -6.165 1.00 15.14 H new ATOM 0 HB3 ARG A 26 15.489 -4.467 -7.609 1.00 15.14 H new ATOM 0 HG2 ARG A 26 15.018 -2.676 -5.198 1.00 33.12 H new ATOM 0 HG3 ARG A 26 16.472 -3.622 -5.446 1.00 33.12 H new ATOM 0 HD2 ARG A 26 15.976 -2.193 -7.878 1.00 35.30 H new ATOM 0 HD3 ARG A 26 15.774 -1.053 -6.563 1.00 35.30 H new ATOM 0 HE ARG A 26 18.138 -2.414 -5.952 1.00 43.04 H new ATOM 0 HH11 ARG A 26 16.883 -0.513 -8.648 1.00 51.44 H new ATOM 0 HH12 ARG A 26 18.477 0.079 -9.125 1.00 51.44 H new ATOM 0 HH21 ARG A 26 20.183 -1.649 -6.569 1.00 2.41 H new ATOM 0 HH22 ARG A 26 20.339 -0.561 -7.952 1.00 2.41 H new ATOM 369 N GLY A 27 13.553 -5.112 -9.207 1.00 43.10 N ATOM 370 CA GLY A 27 12.977 -6.127 -10.069 1.00 73.01 C ATOM 371 C GLY A 27 13.295 -7.533 -9.602 1.00 24.40 C ATOM 372 O GLY A 27 13.504 -8.434 -10.415 1.00 54.03 O ATOM 0 H GLY A 27 14.505 -4.835 -9.448 1.00 43.10 H new ATOM 0 HA2 GLY A 27 11.896 -5.996 -10.107 1.00 73.01 H new ATOM 0 HA3 GLY A 27 13.350 -5.992 -11.084 1.00 73.01 H new ATOM 376 N LYS A 28 13.335 -7.724 -8.288 1.00 4.24 N ATOM 377 CA LYS A 28 13.632 -9.030 -7.712 1.00 35.21 C ATOM 378 C LYS A 28 12.590 -10.061 -8.137 1.00 3.32 C ATOM 379 O LYS A 28 12.920 -11.219 -8.396 1.00 55.54 O ATOM 380 CB LYS A 28 13.680 -8.938 -6.185 1.00 61.40 C ATOM 381 CG LYS A 28 12.495 -8.205 -5.582 1.00 12.02 C ATOM 382 CD LYS A 28 12.935 -6.971 -4.812 1.00 44.03 C ATOM 383 CE LYS A 28 13.263 -7.304 -3.365 1.00 33.12 C ATOM 384 NZ LYS A 28 12.076 -7.829 -2.635 1.00 31.35 N ATOM 0 H LYS A 28 13.165 -6.990 -7.601 1.00 4.24 H new ATOM 0 HA LYS A 28 14.606 -9.350 -8.081 1.00 35.21 H new ATOM 0 HB2 LYS A 28 13.723 -9.945 -5.770 1.00 61.40 H new ATOM 0 HB3 LYS A 28 14.599 -8.432 -5.889 1.00 61.40 H new ATOM 0 HG2 LYS A 28 11.805 -7.914 -6.374 1.00 12.02 H new ATOM 0 HG3 LYS A 28 11.952 -8.876 -4.916 1.00 12.02 H new ATOM 0 HD2 LYS A 28 13.810 -6.534 -5.293 1.00 44.03 H new ATOM 0 HD3 LYS A 28 12.145 -6.220 -4.844 1.00 44.03 H new ATOM 0 HE2 LYS A 28 14.064 -8.043 -3.335 1.00 33.12 H new ATOM 0 HE3 LYS A 28 13.633 -6.411 -2.862 1.00 33.12 H new ATOM 0 HZ1 LYS A 28 12.301 -7.916 -1.623 1.00 31.35 H new ATOM 0 HZ2 LYS A 28 11.276 -7.175 -2.757 1.00 31.35 H new ATOM 0 HZ3 LYS A 28 11.820 -8.763 -3.014 1.00 31.35 H new ATOM 398 N ILE A 29 11.335 -9.632 -8.207 1.00 34.00 N ATOM 399 CA ILE A 29 10.247 -10.517 -8.603 1.00 73.52 C ATOM 400 C ILE A 29 9.084 -9.729 -9.196 1.00 42.33 C ATOM 401 O ILE A 29 8.023 -9.612 -8.583 1.00 71.23 O ATOM 402 CB ILE A 29 9.734 -11.348 -7.412 1.00 1.44 C ATOM 403 CG1 ILE A 29 9.587 -10.463 -6.172 1.00 30.44 C ATOM 404 CG2 ILE A 29 10.675 -12.510 -7.132 1.00 4.54 C ATOM 405 CD1 ILE A 29 8.548 -10.964 -5.192 1.00 45.13 C ATOM 0 H ILE A 29 11.046 -8.677 -7.995 1.00 34.00 H new ATOM 0 HA ILE A 29 10.650 -11.191 -9.359 1.00 73.52 H new ATOM 0 HB ILE A 29 8.754 -11.753 -7.665 1.00 1.44 H new ATOM 0 HG12 ILE A 29 10.550 -10.397 -5.666 1.00 30.44 H new ATOM 0 HG13 ILE A 29 9.322 -9.453 -6.485 1.00 30.44 H new ATOM 0 HG21 ILE A 29 10.299 -13.088 -6.288 1.00 4.54 H new ATOM 0 HG22 ILE A 29 10.734 -13.150 -8.012 1.00 4.54 H new ATOM 0 HG23 ILE A 29 11.667 -12.126 -6.895 1.00 4.54 H new ATOM 0 HD11 ILE A 29 8.498 -10.288 -4.338 1.00 45.13 H new ATOM 0 HD12 ILE A 29 7.575 -11.003 -5.682 1.00 45.13 H new ATOM 0 HD13 ILE A 29 8.822 -11.962 -4.850 1.00 45.13 H new ATOM 417 N ARG A 30 9.291 -9.190 -10.393 1.00 64.15 N ATOM 418 CA ARG A 30 8.260 -8.413 -11.070 1.00 44.34 C ATOM 419 C ARG A 30 7.930 -7.147 -10.284 1.00 72.34 C ATOM 420 O ARG A 30 6.765 -6.866 -10.006 1.00 13.51 O ATOM 421 CB ARG A 30 6.997 -9.255 -11.257 1.00 51.30 C ATOM 422 CG ARG A 30 7.267 -10.642 -11.817 1.00 14.23 C ATOM 423 CD ARG A 30 6.083 -11.158 -12.620 1.00 31.45 C ATOM 424 NE ARG A 30 6.507 -11.948 -13.773 1.00 55.40 N ATOM 425 CZ ARG A 30 6.884 -13.219 -13.695 1.00 54.12 C ATOM 426 NH1 ARG A 30 6.889 -13.842 -12.525 1.00 3.33 N ATOM 427 NH2 ARG A 30 7.256 -13.870 -14.790 1.00 34.12 N ATOM 0 H ARG A 30 10.164 -9.277 -10.914 1.00 64.15 H new ATOM 0 HA ARG A 30 8.642 -8.123 -12.049 1.00 44.34 H new ATOM 0 HB2 ARG A 30 6.490 -9.352 -10.297 1.00 51.30 H new ATOM 0 HB3 ARG A 30 6.315 -8.729 -11.925 1.00 51.30 H new ATOM 0 HG2 ARG A 30 8.153 -10.614 -12.451 1.00 14.23 H new ATOM 0 HG3 ARG A 30 7.482 -11.330 -11.000 1.00 14.23 H new ATOM 0 HD2 ARG A 30 5.447 -11.767 -11.978 1.00 31.45 H new ATOM 0 HD3 ARG A 30 5.480 -10.316 -12.959 1.00 31.45 H new ATOM 0 HE ARG A 30 6.514 -11.499 -14.689 1.00 55.40 H new ATOM 0 HH11 ARG A 30 6.603 -13.345 -11.681 1.00 3.33 H new ATOM 0 HH12 ARG A 30 7.179 -14.818 -12.468 1.00 3.33 H new ATOM 0 HH21 ARG A 30 7.252 -13.394 -15.692 1.00 34.12 H new ATOM 0 HH22 ARG A 30 7.545 -14.846 -14.729 1.00 34.12 H new ATOM 441 N GLN A 31 8.963 -6.390 -9.930 1.00 60.01 N ATOM 442 CA GLN A 31 8.782 -5.156 -9.175 1.00 54.22 C ATOM 443 C GLN A 31 8.219 -5.444 -7.787 1.00 65.21 C ATOM 444 O GLN A 31 7.076 -5.879 -7.646 1.00 53.51 O ATOM 445 CB GLN A 31 7.850 -4.205 -9.928 1.00 53.23 C ATOM 446 CG GLN A 31 8.388 -2.787 -10.040 1.00 35.33 C ATOM 447 CD GLN A 31 8.265 -2.225 -11.442 1.00 64.34 C ATOM 448 OE1 GLN A 31 7.170 -2.145 -11.998 1.00 55.30 O ATOM 449 NE2 GLN A 31 9.393 -1.833 -12.023 1.00 40.43 N ATOM 0 H GLN A 31 9.934 -6.609 -10.154 1.00 60.01 H new ATOM 0 HA GLN A 31 9.758 -4.684 -9.061 1.00 54.22 H new ATOM 0 HB2 GLN A 31 7.675 -4.598 -10.929 1.00 53.23 H new ATOM 0 HB3 GLN A 31 6.885 -4.180 -9.422 1.00 53.23 H new ATOM 0 HG2 GLN A 31 7.849 -2.142 -9.346 1.00 35.33 H new ATOM 0 HG3 GLN A 31 9.435 -2.775 -9.739 1.00 35.33 H new ATOM 0 HE21 GLN A 31 10.279 -1.917 -11.525 1.00 40.43 H new ATOM 0 HE22 GLN A 31 9.373 -1.447 -12.967 1.00 40.43 H new ATOM 458 N THR A 32 9.031 -5.200 -6.763 1.00 22.42 N ATOM 459 CA THR A 32 8.616 -5.435 -5.386 1.00 32.32 C ATOM 460 C THR A 32 9.419 -4.577 -4.415 1.00 64.51 C ATOM 461 O THR A 32 10.607 -4.331 -4.626 1.00 3.34 O ATOM 462 CB THR A 32 8.775 -6.917 -4.996 1.00 75.11 C ATOM 463 OG1 THR A 32 7.950 -7.735 -5.834 1.00 1.01 O ATOM 464 CG2 THR A 32 8.400 -7.136 -3.538 1.00 70.31 C ATOM 0 H THR A 32 9.980 -4.840 -6.862 1.00 22.42 H new ATOM 0 HA THR A 32 7.563 -5.161 -5.323 1.00 32.32 H new ATOM 0 HB THR A 32 9.820 -7.196 -5.132 1.00 75.11 H new ATOM 0 HG1 THR A 32 7.448 -7.166 -6.455 1.00 1.01 H new ATOM 0 HG21 THR A 32 8.520 -8.190 -3.286 1.00 70.31 H new ATOM 0 HG22 THR A 32 9.048 -6.534 -2.901 1.00 70.31 H new ATOM 0 HG23 THR A 32 7.362 -6.841 -3.381 1.00 70.31 H new ATOM 472 N CYS A 33 8.765 -4.126 -3.351 1.00 12.53 N ATOM 473 CA CYS A 33 9.418 -3.295 -2.346 1.00 41.04 C ATOM 474 C CYS A 33 10.168 -4.155 -1.333 1.00 62.14 C ATOM 475 O CYS A 33 9.776 -5.288 -1.053 1.00 74.22 O ATOM 476 CB CYS A 33 8.388 -2.422 -1.627 1.00 74.41 C ATOM 477 SG CYS A 33 8.829 -0.657 -1.555 1.00 5.43 S ATOM 0 H CYS A 33 7.782 -4.322 -3.162 1.00 12.53 H new ATOM 0 HA CYS A 33 10.137 -2.652 -2.854 1.00 41.04 H new ATOM 0 HB2 CYS A 33 7.426 -2.525 -2.130 1.00 74.41 H new ATOM 0 HB3 CYS A 33 8.258 -2.795 -0.611 1.00 74.41 H new ATOM 482 N HIS A 34 11.250 -3.609 -0.787 1.00 13.41 N ATOM 483 CA HIS A 34 12.055 -4.325 0.196 1.00 71.11 C ATOM 484 C HIS A 34 12.908 -3.356 1.010 1.00 75.42 C ATOM 485 O HIS A 34 13.355 -2.328 0.501 1.00 73.11 O ATOM 486 CB HIS A 34 12.950 -5.352 -0.498 1.00 44.21 C ATOM 487 CG HIS A 34 13.247 -6.554 0.344 1.00 72.40 C ATOM 488 ND1 HIS A 34 14.438 -7.245 0.277 1.00 64.14 N ATOM 489 CD2 HIS A 34 12.499 -7.188 1.278 1.00 51.54 C ATOM 490 CE1 HIS A 34 14.410 -8.252 1.131 1.00 32.21 C ATOM 491 NE2 HIS A 34 13.244 -8.239 1.752 1.00 71.24 N ATOM 0 H HIS A 34 11.589 -2.673 -1.009 1.00 13.41 H new ATOM 0 HA HIS A 34 11.378 -4.844 0.875 1.00 71.11 H new ATOM 0 HB2 HIS A 34 12.470 -5.675 -1.421 1.00 44.21 H new ATOM 0 HB3 HIS A 34 13.889 -4.874 -0.778 1.00 44.21 H new ATOM 0 HD2 HIS A 34 11.502 -6.917 1.592 1.00 51.54 H new ATOM 0 HE1 HIS A 34 15.205 -8.965 1.294 1.00 32.21 H new ATOM 0 HE2 HIS A 34 12.946 -8.902 2.467 1.00 71.24 H new ATOM 499 N CYS A 35 13.128 -3.691 2.277 1.00 64.03 N ATOM 500 CA CYS A 35 13.926 -2.851 3.162 1.00 20.20 C ATOM 501 C CYS A 35 15.328 -3.427 3.341 1.00 33.25 C ATOM 502 O CYS A 35 15.491 -4.612 3.636 1.00 15.40 O ATOM 503 CB CYS A 35 13.241 -2.714 4.523 1.00 30.12 C ATOM 504 SG CYS A 35 11.754 -1.662 4.504 1.00 34.55 S ATOM 0 H CYS A 35 12.765 -4.538 2.714 1.00 64.03 H new ATOM 0 HA CYS A 35 14.013 -1.865 2.706 1.00 20.20 H new ATOM 0 HB2 CYS A 35 12.967 -3.706 4.881 1.00 30.12 H new ATOM 0 HB3 CYS A 35 13.955 -2.303 5.237 1.00 30.12 H new ATOM 0 HG CYS A 35 12.101 -0.417 4.643 1.00 34.55 H new ATOM 509 N TYR A 36 16.336 -2.581 3.162 1.00 20.41 N ATOM 510 CA TYR A 36 17.724 -3.006 3.302 1.00 71.02 C ATOM 511 C TYR A 36 18.661 -1.802 3.341 1.00 74.40 C ATOM 512 O TYR A 36 19.313 -1.544 4.351 1.00 61.22 O ATOM 513 CB TYR A 36 18.114 -3.933 2.149 1.00 1.22 C ATOM 514 CG TYR A 36 18.313 -3.213 0.834 1.00 33.23 C ATOM 515 CD1 TYR A 36 17.267 -2.527 0.230 1.00 14.13 C ATOM 516 CD2 TYR A 36 19.547 -3.219 0.196 1.00 21.04 C ATOM 517 CE1 TYR A 36 17.443 -1.869 -0.971 1.00 45.23 C ATOM 518 CE2 TYR A 36 19.734 -2.562 -1.005 1.00 34.53 C ATOM 519 CZ TYR A 36 18.679 -1.889 -1.585 1.00 33.32 C ATOM 520 OH TYR A 36 18.859 -1.234 -2.781 1.00 43.22 O ATOM 0 H TYR A 36 16.218 -1.597 2.920 1.00 20.41 H new ATOM 0 HA TYR A 36 17.819 -3.548 4.243 1.00 71.02 H new ATOM 0 HB2 TYR A 36 19.034 -4.456 2.410 1.00 1.22 H new ATOM 0 HB3 TYR A 36 17.340 -4.691 2.025 1.00 1.22 H new ATOM 0 HD1 TYR A 36 16.299 -2.508 0.708 1.00 14.13 H new ATOM 0 HD2 TYR A 36 20.375 -3.746 0.647 1.00 21.04 H new ATOM 0 HE1 TYR A 36 16.618 -1.342 -1.427 1.00 45.23 H new ATOM 0 HE2 TYR A 36 20.701 -2.575 -1.487 1.00 34.53 H new ATOM 0 HH TYR A 36 19.786 -1.345 -3.078 1.00 43.22 H new