USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=8 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= 0.844 F(o=-0.76,f=0.84) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -1.81 K(o=-1.8,f=-3.4) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.853 X(o=-0.85,f=-0.94) 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 28 LYS NZ :NH3+ 172:sc= -0.328 (180deg=-0.489) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 32 THR OG1 : rot -150:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -0.0144 X(o=-0.014,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 3.913 3.686 -3.567 1.00 34.31 N ATOM 29 CA GLY A 3 5.134 4.164 -4.189 1.00 14.24 C ATOM 30 C GLY A 3 6.107 3.043 -4.494 1.00 34.20 C ATOM 31 O GLY A 3 6.229 2.090 -3.724 1.00 23.04 O ATOM 0 HA2 GLY A 3 4.887 4.687 -5.113 1.00 14.24 H new ATOM 0 HA3 GLY A 3 5.614 4.888 -3.531 1.00 14.24 H new ATOM 35 N CYS A 4 6.800 3.154 -5.622 1.00 71.01 N ATOM 36 CA CYS A 4 7.766 2.141 -6.030 1.00 33.22 C ATOM 37 C CYS A 4 8.407 2.507 -7.365 1.00 73.44 C ATOM 38 O CYS A 4 9.620 2.689 -7.471 1.00 72.41 O ATOM 39 CB CYS A 4 7.088 0.773 -6.134 1.00 41.13 C ATOM 40 SG CYS A 4 7.737 -0.469 -4.970 1.00 52.12 S ATOM 0 H CYS A 4 6.711 3.936 -6.271 1.00 71.01 H new ATOM 0 HA CYS A 4 8.549 2.094 -5.273 1.00 33.22 H new ATOM 0 HB2 CYS A 4 6.019 0.895 -5.960 1.00 41.13 H new ATOM 0 HB3 CYS A 4 7.204 0.398 -7.151 1.00 41.13 H new ATOM 45 N PRO A 5 7.574 2.617 -8.411 1.00 14.42 N ATOM 46 CA PRO A 5 8.036 2.963 -9.758 1.00 52.03 C ATOM 47 C PRO A 5 8.508 4.410 -9.856 1.00 31.31 C ATOM 48 O PRO A 5 9.557 4.692 -10.434 1.00 41.23 O ATOM 49 CB PRO A 5 6.794 2.746 -10.626 1.00 15.21 C ATOM 50 CG PRO A 5 5.645 2.920 -9.693 1.00 70.22 C ATOM 51 CD PRO A 5 6.116 2.414 -8.358 1.00 1.34 C ATOM 0 HA PRO A 5 8.894 2.363 -10.060 1.00 52.03 H new ATOM 0 HB2 PRO A 5 6.752 3.465 -11.444 1.00 15.21 H new ATOM 0 HB3 PRO A 5 6.793 1.753 -11.074 1.00 15.21 H new ATOM 0 HG2 PRO A 5 5.348 3.967 -9.631 1.00 70.22 H new ATOM 0 HG3 PRO A 5 4.775 2.361 -10.037 1.00 70.22 H new ATOM 0 HD2 PRO A 5 5.663 2.968 -7.536 1.00 1.34 H new ATOM 0 HD3 PRO A 5 5.861 1.364 -8.214 1.00 1.34 H new ATOM 59 N TRP A 6 7.727 5.321 -9.287 1.00 4.20 N ATOM 60 CA TRP A 6 8.067 6.739 -9.310 1.00 52.50 C ATOM 61 C TRP A 6 8.173 7.297 -7.895 1.00 24.32 C ATOM 62 O TRP A 6 9.001 8.165 -7.621 1.00 31.23 O ATOM 63 CB TRP A 6 7.019 7.523 -10.102 1.00 70.13 C ATOM 64 CG TRP A 6 5.686 6.841 -10.160 1.00 73.33 C ATOM 65 CD1 TRP A 6 5.214 6.048 -11.167 1.00 71.22 C ATOM 66 CD2 TRP A 6 4.653 6.893 -9.170 1.00 54.05 C ATOM 67 NE1 TRP A 6 3.949 5.604 -10.863 1.00 5.11 N ATOM 68 CE2 TRP A 6 3.583 6.108 -9.643 1.00 72.20 C ATOM 69 CE3 TRP A 6 4.528 7.525 -7.930 1.00 73.23 C ATOM 70 CZ2 TRP A 6 2.406 5.941 -8.918 1.00 73.54 C ATOM 71 CZ3 TRP A 6 3.359 7.358 -7.213 1.00 12.15 C ATOM 72 CH2 TRP A 6 2.311 6.571 -7.707 1.00 74.34 C ATOM 0 H TRP A 6 6.855 5.104 -8.805 1.00 4.20 H new ATOM 0 HA TRP A 6 9.036 6.846 -9.797 1.00 52.50 H new ATOM 0 HB2 TRP A 6 6.896 8.508 -9.652 1.00 70.13 H new ATOM 0 HB3 TRP A 6 7.383 7.680 -11.117 1.00 70.13 H new ATOM 0 HD1 TRP A 6 5.755 5.805 -12.070 1.00 71.22 H new ATOM 0 HE1 TRP A 6 3.376 4.998 -11.450 1.00 5.11 H new ATOM 0 HE3 TRP A 6 5.331 8.133 -7.539 1.00 73.23 H new ATOM 0 HZ2 TRP A 6 1.596 5.336 -9.298 1.00 73.54 H new ATOM 0 HZ3 TRP A 6 3.251 7.843 -6.254 1.00 12.15 H new ATOM 0 HH2 TRP A 6 1.411 6.459 -7.121 1.00 74.34 H new ATOM 83 N ASN A 7 7.331 6.792 -6.999 1.00 71.35 N ATOM 84 CA ASN A 7 7.331 7.240 -5.612 1.00 1.32 C ATOM 85 C ASN A 7 8.275 6.391 -4.766 1.00 3.52 C ATOM 86 O ASN A 7 7.845 5.473 -4.069 1.00 13.10 O ATOM 87 CB ASN A 7 5.916 7.178 -5.034 1.00 13.51 C ATOM 88 CG ASN A 7 5.261 8.544 -4.961 1.00 53.34 C ATOM 89 OD1 ASN A 7 5.682 9.484 -5.636 1.00 70.35 O ATOM 90 ND2 ASN A 7 4.224 8.660 -4.139 1.00 43.43 N ATOM 0 H ASN A 7 6.640 6.072 -7.209 1.00 71.35 H new ATOM 0 HA ASN A 7 7.681 8.272 -5.590 1.00 1.32 H new ATOM 0 HB2 ASN A 7 5.304 6.517 -5.648 1.00 13.51 H new ATOM 0 HB3 ASN A 7 5.953 6.742 -4.036 1.00 13.51 H new ATOM 0 HD21 ASN A 7 3.743 9.555 -4.048 1.00 43.43 H new ATOM 0 HD22 ASN A 7 3.909 7.854 -3.599 1.00 43.43 H new ATOM 97 N ALA A 8 9.565 6.706 -4.832 1.00 52.12 N ATOM 98 CA ALA A 8 10.570 5.975 -4.071 1.00 32.32 C ATOM 99 C ALA A 8 10.739 6.566 -2.675 1.00 71.32 C ATOM 100 O ALA A 8 11.124 5.867 -1.737 1.00 51.22 O ATOM 101 CB ALA A 8 11.899 5.977 -4.812 1.00 14.42 C ATOM 0 H ALA A 8 9.938 7.463 -5.405 1.00 52.12 H new ATOM 0 HA ALA A 8 10.229 4.945 -3.962 1.00 32.32 H new ATOM 0 HB1 ALA A 8 12.640 5.427 -4.232 1.00 14.42 H new ATOM 0 HB2 ALA A 8 11.774 5.501 -5.785 1.00 14.42 H new ATOM 0 HB3 ALA A 8 12.236 7.004 -4.951 1.00 14.42 H new ATOM 107 N TYR A 9 10.450 7.856 -2.545 1.00 74.52 N ATOM 108 CA TYR A 9 10.573 8.541 -1.264 1.00 52.23 C ATOM 109 C TYR A 9 9.600 7.963 -0.241 1.00 61.11 C ATOM 110 O TYR A 9 9.899 7.906 0.951 1.00 34.03 O ATOM 111 CB TYR A 9 10.318 10.039 -1.437 1.00 55.34 C ATOM 112 CG TYR A 9 11.293 10.911 -0.679 1.00 51.34 C ATOM 113 CD1 TYR A 9 11.197 11.059 0.699 1.00 30.40 C ATOM 114 CD2 TYR A 9 12.309 11.589 -1.341 1.00 64.42 C ATOM 115 CE1 TYR A 9 12.085 11.855 1.396 1.00 63.31 C ATOM 116 CE2 TYR A 9 13.203 12.386 -0.652 1.00 61.44 C ATOM 117 CZ TYR A 9 13.087 12.516 0.716 1.00 71.42 C ATOM 118 OH TYR A 9 13.974 13.310 1.405 1.00 22.24 O ATOM 0 H TYR A 9 10.129 8.448 -3.311 1.00 74.52 H new ATOM 0 HA TYR A 9 11.588 8.392 -0.897 1.00 52.23 H new ATOM 0 HB2 TYR A 9 10.369 10.288 -2.497 1.00 55.34 H new ATOM 0 HB3 TYR A 9 9.305 10.267 -1.105 1.00 55.34 H new ATOM 0 HD1 TYR A 9 10.414 10.543 1.235 1.00 30.40 H new ATOM 0 HD2 TYR A 9 12.402 11.491 -2.413 1.00 64.42 H new ATOM 0 HE1 TYR A 9 11.995 11.959 2.467 1.00 63.31 H new ATOM 0 HE2 TYR A 9 13.988 12.904 -1.182 1.00 61.44 H new ATOM 0 HH TYR A 9 14.617 13.702 0.778 1.00 22.24 H new ATOM 128 N GLU A 10 8.435 7.535 -0.718 1.00 23.33 N ATOM 129 CA GLU A 10 7.418 6.961 0.155 1.00 20.22 C ATOM 130 C GLU A 10 7.866 5.606 0.696 1.00 64.02 C ATOM 131 O GLU A 10 7.837 5.366 1.903 1.00 30.12 O ATOM 132 CB GLU A 10 6.095 6.809 -0.598 1.00 14.13 C ATOM 133 CG GLU A 10 4.912 6.505 0.306 1.00 55.31 C ATOM 134 CD GLU A 10 3.938 7.664 0.402 1.00 4.24 C ATOM 135 OE1 GLU A 10 3.605 8.249 -0.649 1.00 70.23 O ATOM 136 OE2 GLU A 10 3.510 7.986 1.531 1.00 60.13 O ATOM 0 H GLU A 10 8.173 7.575 -1.703 1.00 23.33 H new ATOM 0 HA GLU A 10 7.274 7.639 0.996 1.00 20.22 H new ATOM 0 HB2 GLU A 10 5.893 7.727 -1.150 1.00 14.13 H new ATOM 0 HB3 GLU A 10 6.195 6.010 -1.333 1.00 14.13 H new ATOM 0 HG2 GLU A 10 4.389 5.626 -0.070 1.00 55.31 H new ATOM 0 HG3 GLU A 10 5.276 6.257 1.303 1.00 55.31 H new ATOM 143 N CYS A 11 8.281 4.723 -0.207 1.00 13.22 N ATOM 144 CA CYS A 11 8.734 3.392 0.177 1.00 64.10 C ATOM 145 C CYS A 11 10.064 3.464 0.923 1.00 14.41 C ATOM 146 O CYS A 11 10.374 2.602 1.745 1.00 71.54 O ATOM 147 CB CYS A 11 8.879 2.503 -1.060 1.00 42.41 C ATOM 148 SG CYS A 11 8.494 0.748 -0.764 1.00 21.34 S ATOM 0 H CYS A 11 8.313 4.906 -1.210 1.00 13.22 H new ATOM 0 HA CYS A 11 7.987 2.959 0.842 1.00 64.10 H new ATOM 0 HB2 CYS A 11 8.223 2.880 -1.844 1.00 42.41 H new ATOM 0 HB3 CYS A 11 9.900 2.582 -1.433 1.00 42.41 H new ATOM 153 N ASP A 12 10.844 4.499 0.631 1.00 14.34 N ATOM 154 CA ASP A 12 12.139 4.686 1.275 1.00 12.01 C ATOM 155 C ASP A 12 11.969 5.221 2.694 1.00 75.53 C ATOM 156 O ASP A 12 12.450 4.621 3.655 1.00 2.32 O ATOM 157 CB ASP A 12 13.006 5.644 0.456 1.00 33.15 C ATOM 158 CG ASP A 12 14.242 6.094 1.210 1.00 30.51 C ATOM 159 OD1 ASP A 12 15.257 5.367 1.171 1.00 12.22 O ATOM 160 OD2 ASP A 12 14.194 7.171 1.840 1.00 43.34 O ATOM 0 H ASP A 12 10.602 5.221 -0.047 1.00 14.34 H new ATOM 0 HA ASP A 12 12.633 3.716 1.329 1.00 12.01 H new ATOM 0 HB2 ASP A 12 13.307 5.155 -0.471 1.00 33.15 H new ATOM 0 HB3 ASP A 12 12.415 6.517 0.178 1.00 33.15 H new ATOM 165 N ARG A 13 11.281 6.352 2.816 1.00 64.51 N ATOM 166 CA ARG A 13 11.050 6.968 4.117 1.00 72.04 C ATOM 167 C ARG A 13 10.316 6.009 5.050 1.00 43.11 C ATOM 168 O ARG A 13 10.377 6.147 6.272 1.00 3.21 O ATOM 169 CB ARG A 13 10.243 8.258 3.957 1.00 2.00 C ATOM 170 CG ARG A 13 8.763 8.023 3.704 1.00 11.53 C ATOM 171 CD ARG A 13 7.964 8.058 4.998 1.00 5.40 C ATOM 172 NE ARG A 13 6.803 7.174 4.948 1.00 2.15 N ATOM 173 CZ ARG A 13 5.686 7.464 4.290 1.00 24.03 C ATOM 174 NH1 ARG A 13 5.580 8.608 3.629 1.00 5.43 N ATOM 175 NH2 ARG A 13 4.673 6.608 4.292 1.00 34.11 N ATOM 0 H ARG A 13 10.874 6.860 2.030 1.00 64.51 H new ATOM 0 HA ARG A 13 12.019 7.205 4.557 1.00 72.04 H new ATOM 0 HB2 ARG A 13 10.358 8.862 4.857 1.00 2.00 H new ATOM 0 HB3 ARG A 13 10.657 8.835 3.130 1.00 2.00 H new ATOM 0 HG2 ARG A 13 8.384 8.783 3.021 1.00 11.53 H new ATOM 0 HG3 ARG A 13 8.625 7.058 3.216 1.00 11.53 H new ATOM 0 HD2 ARG A 13 8.606 7.766 5.829 1.00 5.40 H new ATOM 0 HD3 ARG A 13 7.635 9.079 5.193 1.00 5.40 H new ATOM 0 HE ARG A 13 6.852 6.285 5.446 1.00 2.15 H new ATOM 0 HH11 ARG A 13 6.357 9.268 3.625 1.00 5.43 H new ATOM 0 HH12 ARG A 13 4.721 8.828 3.125 1.00 5.43 H new ATOM 0 HH21 ARG A 13 4.751 5.726 4.799 1.00 34.11 H new ATOM 0 HH22 ARG A 13 3.816 6.831 3.787 1.00 34.11 H new ATOM 189 N HIS A 14 9.623 5.037 4.465 1.00 13.25 N ATOM 190 CA HIS A 14 8.877 4.055 5.245 1.00 43.04 C ATOM 191 C HIS A 14 9.797 3.321 6.216 1.00 72.22 C ATOM 192 O HIS A 14 9.449 3.111 7.378 1.00 1.34 O ATOM 193 CB HIS A 14 8.190 3.052 4.317 1.00 4.13 C ATOM 194 CG HIS A 14 7.426 1.990 5.045 1.00 34.21 C ATOM 195 ND1 HIS A 14 6.071 2.072 5.291 1.00 3.30 N ATOM 196 CD2 HIS A 14 7.833 0.815 5.580 1.00 74.11 C ATOM 197 CE1 HIS A 14 5.679 0.995 5.947 1.00 13.12 C ATOM 198 NE2 HIS A 14 6.729 0.216 6.135 1.00 74.34 N ATOM 0 H HIS A 14 9.562 4.908 3.455 1.00 13.25 H new ATOM 0 HA HIS A 14 8.118 4.584 5.821 1.00 43.04 H new ATOM 0 HB2 HIS A 14 7.510 3.588 3.655 1.00 4.13 H new ATOM 0 HB3 HIS A 14 8.942 2.579 3.686 1.00 4.13 H new ATOM 0 HD2 HIS A 14 8.839 0.422 5.572 1.00 74.11 H new ATOM 0 HE1 HIS A 14 4.671 0.787 6.274 1.00 13.12 H new ATOM 0 HE2 HIS A 14 6.721 -0.684 6.615 1.00 74.34 H new ATOM 206 N CYS A 15 10.971 2.931 5.731 1.00 2.33 N ATOM 207 CA CYS A 15 11.941 2.219 6.555 1.00 13.31 C ATOM 208 C CYS A 15 12.886 3.196 7.250 1.00 74.34 C ATOM 209 O CYS A 15 13.354 2.941 8.359 1.00 32.33 O ATOM 210 CB CYS A 15 12.743 1.236 5.700 1.00 3.44 C ATOM 211 SG CYS A 15 11.724 -0.003 4.838 1.00 63.11 S ATOM 0 H CYS A 15 11.274 3.096 4.771 1.00 2.33 H new ATOM 0 HA CYS A 15 11.395 1.665 7.318 1.00 13.31 H new ATOM 0 HB2 CYS A 15 13.316 1.797 4.962 1.00 3.44 H new ATOM 0 HB3 CYS A 15 13.462 0.720 6.336 1.00 3.44 H new ATOM 216 N VAL A 16 13.162 4.315 6.588 1.00 15.43 N ATOM 217 CA VAL A 16 14.049 5.331 7.142 1.00 40.23 C ATOM 218 C VAL A 16 13.626 5.720 8.554 1.00 50.33 C ATOM 219 O VAL A 16 14.457 6.099 9.379 1.00 14.34 O ATOM 220 CB VAL A 16 14.076 6.594 6.260 1.00 62.55 C ATOM 221 CG1 VAL A 16 14.978 7.654 6.872 1.00 1.14 C ATOM 222 CG2 VAL A 16 14.529 6.248 4.849 1.00 74.41 C ATOM 0 H VAL A 16 12.784 4.541 5.668 1.00 15.43 H new ATOM 0 HA VAL A 16 15.048 4.896 7.172 1.00 40.23 H new ATOM 0 HB VAL A 16 13.065 6.999 6.205 1.00 62.55 H new ATOM 0 HG11 VAL A 16 14.984 8.538 6.235 1.00 1.14 H new ATOM 0 HG12 VAL A 16 14.606 7.922 7.861 1.00 1.14 H new ATOM 0 HG13 VAL A 16 15.992 7.263 6.960 1.00 1.14 H new ATOM 0 HG21 VAL A 16 14.542 7.151 4.239 1.00 74.41 H new ATOM 0 HG22 VAL A 16 15.530 5.819 4.883 1.00 74.41 H new ATOM 0 HG23 VAL A 16 13.839 5.526 4.412 1.00 74.41 H new ATOM 232 N SER A 17 12.328 5.623 8.825 1.00 43.43 N ATOM 233 CA SER A 17 11.794 5.968 10.137 1.00 55.53 C ATOM 234 C SER A 17 12.059 4.852 11.142 1.00 3.33 C ATOM 235 O SER A 17 12.374 5.109 12.305 1.00 54.24 O ATOM 236 CB SER A 17 10.291 6.239 10.043 1.00 13.02 C ATOM 237 OG SER A 17 9.830 6.953 11.177 1.00 15.00 O ATOM 0 H SER A 17 11.627 5.309 8.154 1.00 43.43 H new ATOM 0 HA SER A 17 12.298 6.871 10.482 1.00 55.53 H new ATOM 0 HB2 SER A 17 10.077 6.809 9.139 1.00 13.02 H new ATOM 0 HB3 SER A 17 9.752 5.295 9.960 1.00 13.02 H new ATOM 0 HG SER A 17 8.867 7.115 11.092 1.00 15.00 H new ATOM 243 N LYS A 18 11.930 3.611 10.686 1.00 25.14 N ATOM 244 CA LYS A 18 12.157 2.453 11.543 1.00 2.34 C ATOM 245 C LYS A 18 13.618 2.374 11.975 1.00 20.31 C ATOM 246 O LYS A 18 13.920 2.022 13.115 1.00 63.04 O ATOM 247 CB LYS A 18 11.759 1.168 10.815 1.00 60.23 C ATOM 248 CG LYS A 18 10.278 0.845 10.916 1.00 24.35 C ATOM 249 CD LYS A 18 9.514 1.343 9.701 1.00 1.25 C ATOM 250 CE LYS A 18 8.548 0.290 9.180 1.00 0.41 C ATOM 251 NZ LYS A 18 7.304 0.227 9.996 1.00 53.14 N ATOM 0 H LYS A 18 11.669 3.381 9.727 1.00 25.14 H new ATOM 0 HA LYS A 18 11.539 2.565 12.434 1.00 2.34 H new ATOM 0 HB2 LYS A 18 12.032 1.257 9.763 1.00 60.23 H new ATOM 0 HB3 LYS A 18 12.332 0.336 11.224 1.00 60.23 H new ATOM 0 HG2 LYS A 18 10.146 -0.233 11.013 1.00 24.35 H new ATOM 0 HG3 LYS A 18 9.866 1.300 11.817 1.00 24.35 H new ATOM 0 HD2 LYS A 18 8.963 2.247 9.962 1.00 1.25 H new ATOM 0 HD3 LYS A 18 10.217 1.614 8.914 1.00 1.25 H new ATOM 0 HE2 LYS A 18 8.292 0.513 8.144 1.00 0.41 H new ATOM 0 HE3 LYS A 18 9.036 -0.685 9.185 1.00 0.41 H new ATOM 0 HZ1 LYS A 18 6.672 -0.502 9.609 1.00 53.14 H new ATOM 0 HZ2 LYS A 18 7.545 -0.010 10.979 1.00 53.14 H new ATOM 0 HZ3 LYS A 18 6.825 1.150 9.970 1.00 53.14 H new ATOM 265 N GLY A 19 14.521 2.704 11.057 1.00 50.43 N ATOM 266 CA GLY A 19 15.939 2.665 11.363 1.00 60.13 C ATOM 267 C GLY A 19 16.782 2.300 10.157 1.00 23.32 C ATOM 268 O GLY A 19 17.850 2.873 9.941 1.00 40.40 O ATOM 0 H GLY A 19 14.296 2.998 10.107 1.00 50.43 H new ATOM 0 HA2 GLY A 19 16.253 3.638 11.741 1.00 60.13 H new ATOM 0 HA3 GLY A 19 16.116 1.942 12.159 1.00 60.13 H new ATOM 272 N TYR A 20 16.304 1.342 9.371 1.00 72.10 N ATOM 273 CA TYR A 20 17.023 0.898 8.183 1.00 22.30 C ATOM 274 C TYR A 20 17.386 2.081 7.292 1.00 42.44 C ATOM 275 O TYR A 20 16.927 3.203 7.510 1.00 41.21 O ATOM 276 CB TYR A 20 16.180 -0.108 7.397 1.00 41.53 C ATOM 277 CG TYR A 20 15.632 -1.233 8.245 1.00 1.20 C ATOM 278 CD1 TYR A 20 16.434 -2.308 8.610 1.00 53.24 C ATOM 279 CD2 TYR A 20 14.313 -1.222 8.681 1.00 1.11 C ATOM 280 CE1 TYR A 20 15.937 -3.339 9.384 1.00 43.41 C ATOM 281 CE2 TYR A 20 13.809 -2.248 9.457 1.00 53.51 C ATOM 282 CZ TYR A 20 14.625 -3.304 9.805 1.00 15.35 C ATOM 283 OH TYR A 20 14.125 -4.328 10.577 1.00 64.00 O ATOM 0 H TYR A 20 15.421 0.858 9.535 1.00 72.10 H new ATOM 0 HA TYR A 20 17.945 0.415 8.507 1.00 22.30 H new ATOM 0 HB2 TYR A 20 15.350 0.417 6.925 1.00 41.53 H new ATOM 0 HB3 TYR A 20 16.787 -0.530 6.596 1.00 41.53 H new ATOM 0 HD1 TYR A 20 17.463 -2.338 8.283 1.00 53.24 H new ATOM 0 HD2 TYR A 20 13.671 -0.398 8.409 1.00 1.11 H new ATOM 0 HE1 TYR A 20 16.573 -4.168 9.658 1.00 43.41 H new ATOM 0 HE2 TYR A 20 12.782 -2.223 9.789 1.00 53.51 H new ATOM 0 HH TYR A 20 13.185 -4.149 10.789 1.00 64.00 H new ATOM 293 N THR A 21 18.214 1.823 6.284 1.00 2.10 N ATOM 294 CA THR A 21 18.640 2.865 5.359 1.00 45.23 C ATOM 295 C THR A 21 17.467 3.383 4.535 1.00 71.31 C ATOM 296 O THR A 21 17.464 4.531 4.094 1.00 51.22 O ATOM 297 CB THR A 21 19.737 2.355 4.405 1.00 43.31 C ATOM 298 OG1 THR A 21 20.291 3.449 3.665 1.00 14.41 O ATOM 299 CG2 THR A 21 19.179 1.317 3.443 1.00 14.43 C ATOM 0 H THR A 21 18.603 0.901 6.088 1.00 2.10 H new ATOM 0 HA THR A 21 19.043 3.678 5.963 1.00 45.23 H new ATOM 0 HB THR A 21 20.519 1.889 5.004 1.00 43.31 H new ATOM 0 HG1 THR A 21 20.988 3.116 3.062 1.00 14.41 H new ATOM 0 HG21 THR A 21 19.972 0.972 2.780 1.00 14.43 H new ATOM 0 HG22 THR A 21 18.785 0.472 4.008 1.00 14.43 H new ATOM 0 HG23 THR A 21 18.379 1.762 2.851 1.00 14.43 H new ATOM 307 N GLY A 22 16.470 2.527 4.331 1.00 14.13 N ATOM 308 CA GLY A 22 15.303 2.917 3.561 1.00 43.11 C ATOM 309 C GLY A 22 14.769 1.786 2.705 1.00 41.02 C ATOM 310 O GLY A 22 15.531 0.947 2.226 1.00 42.54 O ATOM 0 H GLY A 22 16.450 1.571 4.685 1.00 14.13 H new ATOM 0 HA2 GLY A 22 14.520 3.256 4.240 1.00 43.11 H new ATOM 0 HA3 GLY A 22 15.559 3.762 2.922 1.00 43.11 H new ATOM 314 N GLY A 23 13.454 1.761 2.513 1.00 55.21 N ATOM 315 CA GLY A 23 12.840 0.719 1.710 1.00 25.05 C ATOM 316 C GLY A 23 12.823 1.059 0.233 1.00 4.04 C ATOM 317 O GLY A 23 12.200 2.037 -0.178 1.00 20.40 O ATOM 0 H GLY A 23 12.802 2.444 2.899 1.00 55.21 H new ATOM 0 HA2 GLY A 23 13.381 -0.216 1.858 1.00 25.05 H new ATOM 0 HA3 GLY A 23 11.819 0.554 2.053 1.00 25.05 H new ATOM 321 N ASN A 24 13.512 0.251 -0.566 1.00 75.34 N ATOM 322 CA ASN A 24 13.575 0.473 -2.006 1.00 72.44 C ATOM 323 C ASN A 24 12.984 -0.711 -2.766 1.00 34.33 C ATOM 324 O ASN A 24 12.914 -1.825 -2.245 1.00 2.01 O ATOM 325 CB ASN A 24 15.022 0.703 -2.445 1.00 25.41 C ATOM 326 CG ASN A 24 15.844 1.405 -1.381 1.00 40.23 C ATOM 327 OD1 ASN A 24 15.307 2.493 -0.842 1.00 65.41 O flip ATOM 328 ND2 ASN A 24 16.948 0.975 -1.049 1.00 33.05 N flip ATOM 0 H ASN A 24 14.034 -0.563 -0.241 1.00 75.34 H new ATOM 0 HA ASN A 24 12.986 1.361 -2.237 1.00 72.44 H new ATOM 0 HB2 ASN A 24 15.483 -0.255 -2.683 1.00 25.41 H new ATOM 0 HB3 ASN A 24 15.032 1.297 -3.359 1.00 25.41 H new ATOM 0 HD21 ASN A 24 17.322 0.135 -1.490 1.00 33.05 H new ATOM 0 HD22 ASN A 24 17.489 1.459 -0.333 1.00 33.05 H new ATOM 335 N CYS A 25 12.559 -0.463 -4.000 1.00 41.02 N ATOM 336 CA CYS A 25 11.974 -1.507 -4.833 1.00 11.04 C ATOM 337 C CYS A 25 12.989 -2.028 -5.845 1.00 64.15 C ATOM 338 O CYS A 25 13.864 -1.290 -6.299 1.00 24.15 O ATOM 339 CB CYS A 25 10.738 -0.975 -5.561 1.00 10.13 C ATOM 340 SG CYS A 25 9.395 -0.439 -4.452 1.00 62.23 S ATOM 0 H CYS A 25 12.609 0.453 -4.446 1.00 41.02 H new ATOM 0 HA CYS A 25 11.678 -2.332 -4.184 1.00 11.04 H new ATOM 0 HB2 CYS A 25 11.033 -0.135 -6.189 1.00 10.13 H new ATOM 0 HB3 CYS A 25 10.358 -1.751 -6.225 1.00 10.13 H new ATOM 345 N ARG A 26 12.866 -3.304 -6.196 1.00 72.10 N ATOM 346 CA ARG A 26 13.773 -3.924 -7.154 1.00 73.51 C ATOM 347 C ARG A 26 13.065 -5.025 -7.939 1.00 32.33 C ATOM 348 O ARG A 26 11.896 -5.322 -7.695 1.00 51.33 O ATOM 349 CB ARG A 26 14.993 -4.501 -6.434 1.00 41.10 C ATOM 350 CG ARG A 26 15.840 -3.450 -5.734 1.00 34.42 C ATOM 351 CD ARG A 26 16.482 -2.498 -6.730 1.00 52.21 C ATOM 352 NE ARG A 26 17.940 -2.541 -6.666 1.00 42.43 N ATOM 353 CZ ARG A 26 18.732 -2.063 -7.620 1.00 71.21 C ATOM 354 NH1 ARG A 26 18.208 -1.509 -8.705 1.00 65.31 N ATOM 355 NH2 ARG A 26 20.050 -2.139 -7.489 1.00 42.34 N ATOM 0 H ARG A 26 12.147 -3.929 -5.831 1.00 72.10 H new ATOM 0 HA ARG A 26 14.102 -3.156 -7.854 1.00 73.51 H new ATOM 0 HB2 ARG A 26 14.658 -5.234 -5.700 1.00 41.10 H new ATOM 0 HB3 ARG A 26 15.613 -5.033 -7.156 1.00 41.10 H new ATOM 0 HG2 ARG A 26 15.219 -2.886 -5.038 1.00 34.42 H new ATOM 0 HG3 ARG A 26 16.616 -3.939 -5.145 1.00 34.42 H new ATOM 0 HD2 ARG A 26 16.156 -2.754 -7.738 1.00 52.21 H new ATOM 0 HD3 ARG A 26 16.140 -1.482 -6.532 1.00 52.21 H new ATOM 0 HE ARG A 26 18.374 -2.961 -5.844 1.00 42.43 H new ATOM 0 HH11 ARG A 26 17.195 -1.449 -8.809 1.00 65.31 H new ATOM 0 HH12 ARG A 26 18.818 -1.143 -9.436 1.00 65.31 H new ATOM 0 HH21 ARG A 26 20.456 -2.565 -6.656 1.00 42.34 H new ATOM 0 HH22 ARG A 26 20.657 -1.772 -8.222 1.00 42.34 H new ATOM 369 N GLY A 27 13.782 -5.628 -8.882 1.00 43.44 N ATOM 370 CA GLY A 27 13.206 -6.688 -9.689 1.00 4.04 C ATOM 371 C GLY A 27 13.463 -8.064 -9.106 1.00 52.30 C ATOM 372 O GLY A 27 13.728 -9.017 -9.838 1.00 71.25 O ATOM 0 H GLY A 27 14.752 -5.401 -9.102 1.00 43.44 H new ATOM 0 HA2 GLY A 27 12.131 -6.529 -9.779 1.00 4.04 H new ATOM 0 HA3 GLY A 27 13.620 -6.640 -10.696 1.00 4.04 H new ATOM 376 N LYS A 28 13.386 -8.168 -7.784 1.00 32.23 N ATOM 377 CA LYS A 28 13.612 -9.437 -7.102 1.00 12.15 C ATOM 378 C LYS A 28 12.752 -10.541 -7.708 1.00 30.32 C ATOM 379 O LYS A 28 13.146 -11.708 -7.726 1.00 41.22 O ATOM 380 CB LYS A 28 13.305 -9.298 -5.609 1.00 31.54 C ATOM 381 CG LYS A 28 12.010 -8.558 -5.320 1.00 25.22 C ATOM 382 CD LYS A 28 12.272 -7.127 -4.881 1.00 64.13 C ATOM 383 CE LYS A 28 12.377 -7.018 -3.368 1.00 24.31 C ATOM 384 NZ LYS A 28 13.501 -7.835 -2.830 1.00 14.54 N ATOM 0 H LYS A 28 13.169 -7.389 -7.163 1.00 32.23 H new ATOM 0 HA LYS A 28 14.660 -9.707 -7.228 1.00 12.15 H new ATOM 0 HB2 LYS A 28 13.253 -10.291 -5.163 1.00 31.54 H new ATOM 0 HB3 LYS A 28 14.129 -8.774 -5.125 1.00 31.54 H new ATOM 0 HG2 LYS A 28 11.383 -8.557 -6.212 1.00 25.22 H new ATOM 0 HG3 LYS A 28 11.456 -9.083 -4.542 1.00 25.22 H new ATOM 0 HD2 LYS A 28 13.195 -6.769 -5.337 1.00 64.13 H new ATOM 0 HD3 LYS A 28 11.468 -6.483 -5.238 1.00 64.13 H new ATOM 0 HE2 LYS A 28 12.520 -5.974 -3.088 1.00 24.31 H new ATOM 0 HE3 LYS A 28 11.441 -7.344 -2.914 1.00 24.31 H new ATOM 0 HZ1 LYS A 28 13.626 -7.630 -1.818 1.00 14.54 H new ATOM 0 HZ2 LYS A 28 13.287 -8.845 -2.955 1.00 14.54 H new ATOM 0 HZ3 LYS A 28 14.376 -7.601 -3.341 1.00 14.54 H new ATOM 398 N ILE A 29 11.578 -10.166 -8.204 1.00 12.15 N ATOM 399 CA ILE A 29 10.665 -11.125 -8.813 1.00 15.23 C ATOM 400 C ILE A 29 9.760 -10.448 -9.837 1.00 60.21 C ATOM 401 O ILE A 29 9.499 -10.997 -10.908 1.00 1.30 O ATOM 402 CB ILE A 29 9.790 -11.821 -7.753 1.00 62.01 C ATOM 403 CG1 ILE A 29 9.228 -10.793 -6.769 1.00 31.21 C ATOM 404 CG2 ILE A 29 10.594 -12.882 -7.017 1.00 63.41 C ATOM 405 CD1 ILE A 29 8.371 -11.403 -5.682 1.00 23.43 C ATOM 0 H ILE A 29 11.237 -9.205 -8.196 1.00 12.15 H new ATOM 0 HA ILE A 29 11.280 -11.873 -9.313 1.00 15.23 H new ATOM 0 HB ILE A 29 8.955 -12.309 -8.256 1.00 62.01 H new ATOM 0 HG12 ILE A 29 10.055 -10.253 -6.308 1.00 31.21 H new ATOM 0 HG13 ILE A 29 8.637 -10.061 -7.319 1.00 31.21 H new ATOM 0 HG21 ILE A 29 9.962 -13.365 -6.271 1.00 63.41 H new ATOM 0 HG22 ILE A 29 10.950 -13.627 -7.728 1.00 63.41 H new ATOM 0 HG23 ILE A 29 11.446 -12.415 -6.523 1.00 63.41 H new ATOM 0 HD11 ILE A 29 8.007 -10.616 -5.021 1.00 23.43 H new ATOM 0 HD12 ILE A 29 7.524 -11.919 -6.133 1.00 23.43 H new ATOM 0 HD13 ILE A 29 8.964 -12.114 -5.107 1.00 23.43 H new ATOM 417 N ARG A 30 9.286 -9.253 -9.502 1.00 10.23 N ATOM 418 CA ARG A 30 8.411 -8.500 -10.393 1.00 20.43 C ATOM 419 C ARG A 30 8.115 -7.116 -9.823 1.00 33.45 C ATOM 420 O ARG A 30 6.956 -6.750 -9.629 1.00 31.33 O ATOM 421 CB ARG A 30 7.103 -9.261 -10.620 1.00 2.22 C ATOM 422 CG ARG A 30 6.447 -8.958 -11.957 1.00 12.12 C ATOM 423 CD ARG A 30 7.007 -9.837 -13.064 1.00 54.11 C ATOM 424 NE ARG A 30 5.972 -10.255 -14.007 1.00 24.13 N ATOM 425 CZ ARG A 30 5.036 -11.153 -13.720 1.00 4.00 C ATOM 426 NH1 ARG A 30 5.005 -11.724 -12.524 1.00 13.44 N ATOM 427 NH2 ARG A 30 4.129 -11.481 -14.631 1.00 22.41 N ATOM 0 H ARG A 30 9.493 -8.785 -8.620 1.00 10.23 H new ATOM 0 HA ARG A 30 8.923 -8.378 -11.347 1.00 20.43 H new ATOM 0 HB2 ARG A 30 7.299 -10.331 -10.555 1.00 2.22 H new ATOM 0 HB3 ARG A 30 6.406 -9.016 -9.819 1.00 2.22 H new ATOM 0 HG2 ARG A 30 5.371 -9.111 -11.878 1.00 12.12 H new ATOM 0 HG3 ARG A 30 6.602 -7.909 -12.210 1.00 12.12 H new ATOM 0 HD2 ARG A 30 7.787 -9.294 -13.598 1.00 54.11 H new ATOM 0 HD3 ARG A 30 7.475 -10.718 -12.625 1.00 54.11 H new ATOM 0 HE ARG A 30 5.968 -9.834 -14.936 1.00 24.13 H new ATOM 0 HH11 ARG A 30 5.701 -11.474 -11.821 1.00 13.44 H new ATOM 0 HH12 ARG A 30 4.285 -12.413 -12.306 1.00 13.44 H new ATOM 0 HH21 ARG A 30 4.150 -11.044 -15.552 1.00 22.41 H new ATOM 0 HH22 ARG A 30 3.411 -12.171 -14.410 1.00 22.41 H new ATOM 441 N GLN A 31 9.170 -6.353 -9.556 1.00 71.42 N ATOM 442 CA GLN A 31 9.022 -5.011 -9.007 1.00 41.21 C ATOM 443 C GLN A 31 8.365 -5.054 -7.631 1.00 63.54 C ATOM 444 O GLN A 31 7.162 -4.827 -7.498 1.00 4.43 O ATOM 445 CB GLN A 31 8.195 -4.138 -9.953 1.00 33.51 C ATOM 446 CG GLN A 31 9.034 -3.208 -10.813 1.00 64.24 C ATOM 447 CD GLN A 31 8.197 -2.392 -11.778 1.00 45.24 C ATOM 448 OE1 GLN A 31 7.028 -2.107 -11.517 1.00 23.10 O ATOM 449 NE2 GLN A 31 8.793 -2.010 -12.902 1.00 51.02 N ATOM 0 H GLN A 31 10.136 -6.641 -9.711 1.00 71.42 H new ATOM 0 HA GLN A 31 10.017 -4.578 -8.901 1.00 41.21 H new ATOM 0 HB2 GLN A 31 7.601 -4.782 -10.602 1.00 33.51 H new ATOM 0 HB3 GLN A 31 7.495 -3.543 -9.366 1.00 33.51 H new ATOM 0 HG2 GLN A 31 9.599 -2.534 -10.169 1.00 64.24 H new ATOM 0 HG3 GLN A 31 9.760 -3.795 -11.375 1.00 64.24 H new ATOM 0 HE21 GLN A 31 9.764 -2.269 -13.078 1.00 51.02 H new ATOM 0 HE22 GLN A 31 8.280 -1.458 -13.589 1.00 51.02 H new ATOM 458 N THR A 32 9.163 -5.349 -6.609 1.00 72.33 N ATOM 459 CA THR A 32 8.659 -5.425 -5.244 1.00 1.42 C ATOM 460 C THR A 32 9.488 -4.557 -4.303 1.00 55.35 C ATOM 461 O THR A 32 10.684 -4.359 -4.517 1.00 51.43 O ATOM 462 CB THR A 32 8.663 -6.874 -4.723 1.00 34.12 C ATOM 463 OG1 THR A 32 7.998 -7.732 -5.657 1.00 33.02 O ATOM 464 CG2 THR A 32 7.977 -6.964 -3.368 1.00 3.34 C ATOM 0 H THR A 32 10.161 -5.539 -6.701 1.00 72.33 H new ATOM 0 HA THR A 32 7.633 -5.057 -5.265 1.00 1.42 H new ATOM 0 HB THR A 32 9.699 -7.193 -4.610 1.00 34.12 H new ATOM 0 HG1 THR A 32 7.584 -8.479 -5.177 1.00 33.02 H new ATOM 0 HG21 THR A 32 7.992 -7.997 -3.020 1.00 3.34 H new ATOM 0 HG22 THR A 32 8.502 -6.332 -2.652 1.00 3.34 H new ATOM 0 HG23 THR A 32 6.944 -6.627 -3.460 1.00 3.34 H new ATOM 472 N CYS A 33 8.845 -4.041 -3.261 1.00 75.21 N ATOM 473 CA CYS A 33 9.522 -3.194 -2.287 1.00 33.12 C ATOM 474 C CYS A 33 10.207 -4.038 -1.216 1.00 12.25 C ATOM 475 O CYS A 33 9.758 -5.139 -0.895 1.00 55.25 O ATOM 476 CB CYS A 33 8.525 -2.233 -1.635 1.00 62.41 C ATOM 477 SG CYS A 33 8.919 -0.472 -1.884 1.00 74.22 S ATOM 0 H CYS A 33 7.855 -4.195 -3.070 1.00 75.21 H new ATOM 0 HA CYS A 33 10.283 -2.616 -2.811 1.00 33.12 H new ATOM 0 HB2 CYS A 33 7.531 -2.432 -2.034 1.00 62.41 H new ATOM 0 HB3 CYS A 33 8.486 -2.438 -0.565 1.00 62.41 H new ATOM 482 N HIS A 34 11.297 -3.513 -0.664 1.00 71.34 N ATOM 483 CA HIS A 34 12.044 -4.217 0.372 1.00 70.32 C ATOM 484 C HIS A 34 12.915 -3.249 1.166 1.00 11.15 C ATOM 485 O HIS A 34 13.321 -2.203 0.659 1.00 31.00 O ATOM 486 CB HIS A 34 12.913 -5.310 -0.250 1.00 63.53 C ATOM 487 CG HIS A 34 13.180 -6.460 0.671 1.00 22.44 C ATOM 488 ND1 HIS A 34 12.177 -7.205 1.255 1.00 25.25 N ATOM 489 CD2 HIS A 34 14.345 -6.993 1.108 1.00 65.33 C ATOM 490 CE1 HIS A 34 12.714 -8.145 2.013 1.00 63.45 C ATOM 491 NE2 HIS A 34 14.029 -8.039 1.940 1.00 52.22 N ATOM 0 H HIS A 34 11.682 -2.603 -0.917 1.00 71.34 H new ATOM 0 HA HIS A 34 11.328 -4.676 1.053 1.00 70.32 H new ATOM 0 HB2 HIS A 34 12.425 -5.682 -1.151 1.00 63.53 H new ATOM 0 HB3 HIS A 34 13.863 -4.875 -0.559 1.00 63.53 H new ATOM 0 HD2 HIS A 34 15.339 -6.658 0.850 1.00 65.33 H new ATOM 0 HE1 HIS A 34 12.170 -8.876 2.593 1.00 63.45 H new ATOM 0 HE2 HIS A 34 14.700 -8.637 2.423 1.00 52.22 H new ATOM 499 N CYS A 35 13.198 -3.604 2.415 1.00 14.35 N ATOM 500 CA CYS A 35 14.019 -2.766 3.281 1.00 31.44 C ATOM 501 C CYS A 35 15.424 -3.345 3.425 1.00 75.42 C ATOM 502 O CYS A 35 15.592 -4.520 3.752 1.00 33.41 O ATOM 503 CB CYS A 35 13.369 -2.630 4.660 1.00 53.34 C ATOM 504 SG CYS A 35 11.891 -1.564 4.682 1.00 22.32 S ATOM 0 H CYS A 35 12.871 -4.467 2.850 1.00 14.35 H new ATOM 0 HA CYS A 35 14.096 -1.780 2.823 1.00 31.44 H new ATOM 0 HB2 CYS A 35 13.094 -3.621 5.020 1.00 53.34 H new ATOM 0 HB3 CYS A 35 14.104 -2.229 5.358 1.00 53.34 H new ATOM 509 N TYR A 36 16.428 -2.513 3.178 1.00 44.42 N ATOM 510 CA TYR A 36 17.818 -2.941 3.277 1.00 25.51 C ATOM 511 C TYR A 36 18.763 -1.745 3.221 1.00 41.23 C ATOM 512 O TYR A 36 19.881 -1.800 3.730 1.00 1.23 O ATOM 513 CB TYR A 36 18.153 -3.923 2.152 1.00 11.24 C ATOM 514 CG TYR A 36 18.295 -3.266 0.798 1.00 3.20 C ATOM 515 CD1 TYR A 36 17.225 -2.604 0.209 1.00 62.12 C ATOM 516 CD2 TYR A 36 19.501 -3.306 0.108 1.00 32.21 C ATOM 517 CE1 TYR A 36 17.351 -2.003 -1.029 1.00 31.32 C ATOM 518 CE2 TYR A 36 19.636 -2.707 -1.129 1.00 50.23 C ATOM 519 CZ TYR A 36 18.558 -2.057 -1.694 1.00 21.13 C ATOM 520 OH TYR A 36 18.688 -1.459 -2.926 1.00 53.40 O ATOM 0 H TYR A 36 16.306 -1.537 2.907 1.00 44.42 H new ATOM 0 HA TYR A 36 17.950 -3.440 4.237 1.00 25.51 H new ATOM 0 HB2 TYR A 36 19.082 -4.439 2.396 1.00 11.24 H new ATOM 0 HB3 TYR A 36 17.372 -4.681 2.098 1.00 11.24 H new ATOM 0 HD1 TYR A 36 16.279 -2.558 0.727 1.00 62.12 H new ATOM 0 HD2 TYR A 36 20.347 -3.814 0.547 1.00 32.21 H new ATOM 0 HE1 TYR A 36 16.509 -1.494 -1.473 1.00 31.32 H new ATOM 0 HE2 TYR A 36 20.580 -2.747 -1.651 1.00 50.23 H new ATOM 0 HH TYR A 36 19.601 -1.588 -3.257 1.00 53.40 H new