USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 270 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 29 ASN : amide:sc= -2.93 K(o=-3.8,f=-7.2!) USER MOD Set 1.2: A 33 THR OG1 : rot -129:sc= -0.819 USER MOD Single : A 1 TRP N :NH3+ -162:sc= -0.109 (180deg=-0.541) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.222 X(o=-0.22,f=-0.18) USER MOD Single : A 14 SER OG : rot 89:sc= 0.255 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.994 K(o=-0.99,f=-1.8!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0435 K(o=-0.043,f=-0.94) USER MOD Single : A 35 ASN : amide:sc= -0.833 K(o=-0.83,f=-0.11) USER MOD Single : A 37 ASN : amide:sc= -0.332 K(o=-0.33,f=0.52) USER MOD Single : A 39 ASN : amide:sc= -0.782 K(o=-0.78,f=-3.5!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -110:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.386 -0.259 0.257 1.00 53.55 N ATOM 2 CA TRP A 1 2.604 0.126 -1.133 1.00 64.14 C ATOM 3 C TRP A 1 3.518 1.343 -1.224 1.00 41.12 C ATOM 4 O TRP A 1 3.078 2.437 -1.574 1.00 55.03 O ATOM 5 CB TRP A 1 1.269 0.423 -1.818 1.00 22.10 C ATOM 6 CG TRP A 1 0.468 -0.808 -2.117 1.00 64.23 C ATOM 7 CD1 TRP A 1 -0.521 -1.350 -1.347 1.00 2.20 C ATOM 8 CD2 TRP A 1 0.591 -1.651 -3.268 1.00 34.30 C ATOM 9 NE1 TRP A 1 -1.021 -2.479 -1.950 1.00 2.14 N ATOM 10 CE2 TRP A 1 -0.356 -2.685 -3.130 1.00 14.24 C ATOM 11 CE3 TRP A 1 1.406 -1.633 -4.403 1.00 2.45 C ATOM 12 CZ2 TRP A 1 -0.507 -3.688 -4.083 1.00 30.52 C ATOM 13 CZ3 TRP A 1 1.256 -2.630 -5.347 1.00 53.45 C ATOM 14 CH2 TRP A 1 0.305 -3.646 -5.184 1.00 12.34 C ATOM 0 H1 TRP A 1 2.031 -1.236 0.295 1.00 53.55 H new ATOM 0 H2 TRP A 1 3.283 -0.196 0.779 1.00 53.55 H new ATOM 0 H3 TRP A 1 1.689 0.380 0.689 1.00 53.55 H new ATOM 0 HA TRP A 1 3.088 -0.707 -1.643 1.00 64.14 H new ATOM 0 HB2 TRP A 1 0.681 1.084 -1.181 1.00 22.10 H new ATOM 0 HB3 TRP A 1 1.457 0.960 -2.748 1.00 22.10 H new ATOM 0 HD1 TRP A 1 -0.860 -0.950 -0.403 1.00 2.20 H new ATOM 0 HE1 TRP A 1 -1.766 -3.068 -1.579 1.00 2.14 H new ATOM 0 HE3 TRP A 1 2.140 -0.853 -4.540 1.00 2.45 H new ATOM 0 HZ2 TRP A 1 -1.239 -4.472 -3.958 1.00 30.52 H new ATOM 0 HZ3 TRP A 1 1.883 -2.626 -6.226 1.00 53.45 H new ATOM 0 HH2 TRP A 1 0.211 -4.410 -5.941 1.00 12.34 H new ATOM 25 N GLY A 2 4.794 1.145 -0.907 1.00 1.24 N ATOM 26 CA GLY A 2 5.749 2.236 -0.959 1.00 44.32 C ATOM 27 C GLY A 2 6.679 2.136 -2.152 1.00 24.31 C ATOM 28 O GLY A 2 7.739 1.514 -2.072 1.00 5.35 O ATOM 0 H GLY A 2 5.183 0.248 -0.615 1.00 1.24 H new ATOM 0 HA2 GLY A 2 5.212 3.183 -1.000 1.00 44.32 H new ATOM 0 HA3 GLY A 2 6.339 2.243 -0.042 1.00 44.32 H new ATOM 32 N CYS A 3 6.282 2.747 -3.263 1.00 64.10 N ATOM 33 CA CYS A 3 7.086 2.722 -4.479 1.00 42.20 C ATOM 34 C CYS A 3 6.975 4.045 -5.232 1.00 35.22 C ATOM 35 O CYS A 3 5.903 4.407 -5.717 1.00 73.02 O ATOM 36 CB CYS A 3 6.646 1.569 -5.383 1.00 54.32 C ATOM 37 SG CYS A 3 8.019 0.549 -6.010 1.00 12.40 S ATOM 0 H CYS A 3 5.408 3.266 -3.346 1.00 64.10 H new ATOM 0 HA CYS A 3 8.127 2.573 -4.193 1.00 42.20 H new ATOM 0 HB2 CYS A 3 5.957 0.931 -4.830 1.00 54.32 H new ATOM 0 HB3 CYS A 3 6.094 1.976 -6.230 1.00 54.32 H new ATOM 42 N VAL A 4 8.090 4.762 -5.325 1.00 53.21 N ATOM 43 CA VAL A 4 8.118 6.044 -6.020 1.00 24.13 C ATOM 44 C VAL A 4 9.161 6.043 -7.132 1.00 2.13 C ATOM 45 O VAL A 4 10.191 5.375 -7.032 1.00 11.20 O ATOM 46 CB VAL A 4 8.420 7.201 -5.049 1.00 54.53 C ATOM 47 CG1 VAL A 4 9.818 7.061 -4.468 1.00 43.33 C ATOM 48 CG2 VAL A 4 8.257 8.541 -5.752 1.00 31.03 C ATOM 0 H VAL A 4 8.986 4.477 -4.928 1.00 53.21 H new ATOM 0 HA VAL A 4 7.129 6.192 -6.454 1.00 24.13 H new ATOM 0 HB VAL A 4 7.706 7.158 -4.226 1.00 54.53 H new ATOM 0 HG11 VAL A 4 10.012 7.888 -3.785 1.00 43.33 H new ATOM 0 HG12 VAL A 4 9.895 6.118 -3.927 1.00 43.33 H new ATOM 0 HG13 VAL A 4 10.551 7.077 -5.275 1.00 43.33 H new ATOM 0 HG21 VAL A 4 8.474 9.348 -5.052 1.00 31.03 H new ATOM 0 HG22 VAL A 4 8.946 8.596 -6.594 1.00 31.03 H new ATOM 0 HG23 VAL A 4 7.234 8.640 -6.114 1.00 31.03 H new ATOM 58 N CYS A 5 8.888 6.796 -8.192 1.00 2.52 N ATOM 59 CA CYS A 5 9.802 6.884 -9.324 1.00 62.12 C ATOM 60 C CYS A 5 9.930 8.325 -9.810 1.00 73.33 C ATOM 61 O CYS A 5 8.956 9.078 -9.815 1.00 21.14 O ATOM 62 CB CYS A 5 9.318 5.989 -10.467 1.00 42.42 C ATOM 63 SG CYS A 5 8.919 4.286 -9.960 1.00 63.33 S ATOM 0 H CYS A 5 8.040 7.355 -8.291 1.00 2.52 H new ATOM 0 HA CYS A 5 10.783 6.543 -8.994 1.00 62.12 H new ATOM 0 HB2 CYS A 5 8.433 6.439 -10.917 1.00 42.42 H new ATOM 0 HB3 CYS A 5 10.087 5.956 -11.239 1.00 42.42 H new ATOM 68 N SER A 6 11.137 8.701 -10.219 1.00 62.34 N ATOM 69 CA SER A 6 11.394 10.052 -10.704 1.00 73.23 C ATOM 70 C SER A 6 11.066 10.167 -12.190 1.00 0.21 C ATOM 71 O SER A 6 11.961 10.232 -13.031 1.00 61.44 O ATOM 72 CB SER A 6 12.855 10.435 -10.462 1.00 31.35 C ATOM 73 OG SER A 6 13.095 11.785 -10.820 1.00 33.42 O ATOM 0 H SER A 6 11.953 8.089 -10.224 1.00 62.34 H new ATOM 0 HA SER A 6 10.750 10.738 -10.153 1.00 73.23 H new ATOM 0 HB2 SER A 6 13.104 10.284 -9.412 1.00 31.35 H new ATOM 0 HB3 SER A 6 13.506 9.781 -11.041 1.00 31.35 H new ATOM 0 HG SER A 6 14.035 12.005 -10.654 1.00 33.42 H new ATOM 79 N GLY A 7 9.774 10.193 -12.504 1.00 63.45 N ATOM 80 CA GLY A 7 9.350 10.300 -13.888 1.00 72.10 C ATOM 81 C GLY A 7 7.852 10.130 -14.050 1.00 22.22 C ATOM 82 O GLY A 7 7.097 11.098 -13.959 1.00 64.13 O ATOM 0 H GLY A 7 9.014 10.142 -11.825 1.00 63.45 H new ATOM 0 HA2 GLY A 7 9.647 11.272 -14.282 1.00 72.10 H new ATOM 0 HA3 GLY A 7 9.865 9.545 -14.482 1.00 72.10 H new ATOM 86 N SER A 8 7.421 8.896 -14.292 1.00 10.04 N ATOM 87 CA SER A 8 6.004 8.603 -14.472 1.00 51.21 C ATOM 88 C SER A 8 5.562 7.469 -13.552 1.00 10.41 C ATOM 89 O SER A 8 6.370 6.895 -12.822 1.00 22.15 O ATOM 90 CB SER A 8 5.720 8.233 -15.929 1.00 54.01 C ATOM 91 OG SER A 8 4.615 8.963 -16.435 1.00 4.34 O ATOM 0 H SER A 8 8.033 8.083 -14.368 1.00 10.04 H new ATOM 0 HA SER A 8 5.438 9.498 -14.214 1.00 51.21 H new ATOM 0 HB2 SER A 8 6.602 8.434 -16.537 1.00 54.01 H new ATOM 0 HB3 SER A 8 5.519 7.164 -16.003 1.00 54.01 H new ATOM 0 HG SER A 8 4.455 8.710 -17.368 1.00 4.34 H new ATOM 97 N THR A 9 4.272 7.152 -13.592 1.00 74.43 N ATOM 98 CA THR A 9 3.720 6.088 -12.762 1.00 41.14 C ATOM 99 C THR A 9 4.022 4.716 -13.354 1.00 40.13 C ATOM 100 O THR A 9 4.317 3.768 -12.628 1.00 30.41 O ATOM 101 CB THR A 9 2.196 6.239 -12.596 1.00 22.43 C ATOM 102 OG1 THR A 9 1.876 7.579 -12.206 1.00 70.22 O ATOM 103 CG2 THR A 9 1.667 5.263 -11.556 1.00 75.40 C ATOM 0 H THR A 9 3.589 7.617 -14.191 1.00 74.43 H new ATOM 0 HA THR A 9 4.195 6.171 -11.784 1.00 41.14 H new ATOM 0 HB THR A 9 1.724 6.018 -13.553 1.00 22.43 H new ATOM 0 HG1 THR A 9 0.905 7.667 -12.104 1.00 70.22 H new ATOM 0 HG21 THR A 9 0.589 5.387 -11.455 1.00 75.40 H new ATOM 0 HG22 THR A 9 1.887 4.243 -11.870 1.00 75.40 H new ATOM 0 HG23 THR A 9 2.146 5.459 -10.597 1.00 75.40 H new ATOM 111 N ALA A 10 3.947 4.618 -14.678 1.00 1.24 N ATOM 112 CA ALA A 10 4.215 3.362 -15.367 1.00 43.31 C ATOM 113 C ALA A 10 5.572 2.794 -14.965 1.00 43.31 C ATOM 114 O ALA A 10 5.734 1.581 -14.834 1.00 4.14 O ATOM 115 CB ALA A 10 4.150 3.563 -16.874 1.00 4.11 C ATOM 0 H ALA A 10 3.703 5.393 -15.294 1.00 1.24 H new ATOM 0 HA ALA A 10 3.449 2.644 -15.074 1.00 43.31 H new ATOM 0 HB1 ALA A 10 4.352 2.617 -17.376 1.00 4.11 H new ATOM 0 HB2 ALA A 10 3.157 3.916 -17.151 1.00 4.11 H new ATOM 0 HB3 ALA A 10 4.894 4.300 -17.175 1.00 4.11 H new ATOM 121 N VAL A 11 6.545 3.679 -14.772 1.00 3.11 N ATOM 122 CA VAL A 11 7.889 3.266 -14.385 1.00 33.45 C ATOM 123 C VAL A 11 7.984 3.049 -12.878 1.00 44.55 C ATOM 124 O VAL A 11 8.777 2.235 -12.407 1.00 61.32 O ATOM 125 CB VAL A 11 8.941 4.307 -14.811 1.00 21.55 C ATOM 126 CG1 VAL A 11 8.613 5.670 -14.221 1.00 71.12 C ATOM 127 CG2 VAL A 11 10.333 3.857 -14.393 1.00 44.45 C ATOM 0 H VAL A 11 6.428 4.687 -14.877 1.00 3.11 H new ATOM 0 HA VAL A 11 8.092 2.326 -14.898 1.00 33.45 H new ATOM 0 HB VAL A 11 8.922 4.394 -15.897 1.00 21.55 H new ATOM 0 HG11 VAL A 11 9.367 6.393 -14.533 1.00 71.12 H new ATOM 0 HG12 VAL A 11 7.633 5.993 -14.574 1.00 71.12 H new ATOM 0 HG13 VAL A 11 8.603 5.603 -13.133 1.00 71.12 H new ATOM 0 HG21 VAL A 11 11.065 4.604 -14.701 1.00 44.45 H new ATOM 0 HG22 VAL A 11 10.368 3.741 -13.310 1.00 44.45 H new ATOM 0 HG23 VAL A 11 10.565 2.904 -14.868 1.00 44.45 H new ATOM 137 N ALA A 12 7.171 3.785 -12.128 1.00 34.21 N ATOM 138 CA ALA A 12 7.161 3.672 -10.675 1.00 24.13 C ATOM 139 C ALA A 12 6.729 2.277 -10.235 1.00 52.22 C ATOM 140 O ALA A 12 7.402 1.633 -9.432 1.00 60.32 O ATOM 141 CB ALA A 12 6.246 4.726 -10.069 1.00 61.32 C ATOM 0 H ALA A 12 6.511 4.466 -12.503 1.00 34.21 H new ATOM 0 HA ALA A 12 8.177 3.839 -10.316 1.00 24.13 H new ATOM 0 HB1 ALA A 12 6.249 4.629 -8.983 1.00 61.32 H new ATOM 0 HB2 ALA A 12 6.601 5.719 -10.346 1.00 61.32 H new ATOM 0 HB3 ALA A 12 5.232 4.586 -10.443 1.00 61.32 H new ATOM 146 N ASN A 13 5.601 1.818 -10.767 1.00 34.44 N ATOM 147 CA ASN A 13 5.078 0.499 -10.428 1.00 14.14 C ATOM 148 C ASN A 13 5.907 -0.600 -11.084 1.00 22.42 C ATOM 149 O ASN A 13 5.971 -1.725 -10.587 1.00 13.33 O ATOM 150 CB ASN A 13 3.616 0.380 -10.864 1.00 31.32 C ATOM 151 CG ASN A 13 3.478 0.048 -12.337 1.00 55.42 C ATOM 152 OD1 ASN A 13 3.316 -1.113 -12.711 1.00 72.40 O ATOM 153 ND2 ASN A 13 3.541 1.071 -13.182 1.00 11.11 N ATOM 0 H ASN A 13 5.032 2.339 -11.434 1.00 34.44 H new ATOM 0 HA ASN A 13 5.139 0.378 -9.346 1.00 14.14 H new ATOM 0 HB2 ASN A 13 3.125 -0.393 -10.273 1.00 31.32 H new ATOM 0 HB3 ASN A 13 3.100 1.317 -10.656 1.00 31.32 H new ATOM 0 HD21 ASN A 13 3.454 0.910 -14.185 1.00 11.11 H new ATOM 0 HD22 ASN A 13 3.676 2.018 -12.827 1.00 11.11 H new ATOM 160 N SER A 14 6.542 -0.267 -12.203 1.00 1.01 N ATOM 161 CA SER A 14 7.366 -1.226 -12.929 1.00 74.44 C ATOM 162 C SER A 14 8.388 -1.877 -12.002 1.00 53.12 C ATOM 163 O SER A 14 8.626 -3.083 -12.071 1.00 24.10 O ATOM 164 CB SER A 14 8.081 -0.538 -14.093 1.00 63.13 C ATOM 165 OG SER A 14 7.446 -0.828 -15.326 1.00 72.42 O ATOM 0 H SER A 14 6.502 0.660 -12.627 1.00 1.01 H new ATOM 0 HA SER A 14 6.712 -2.004 -13.323 1.00 74.44 H new ATOM 0 HB2 SER A 14 8.092 0.540 -13.931 1.00 63.13 H new ATOM 0 HB3 SER A 14 9.120 -0.865 -14.130 1.00 63.13 H new ATOM 0 HG SER A 14 6.748 -0.162 -15.499 1.00 72.42 H new ATOM 171 N HIS A 15 8.989 -1.069 -11.135 1.00 11.13 N ATOM 172 CA HIS A 15 9.986 -1.565 -10.192 1.00 53.32 C ATOM 173 C HIS A 15 9.332 -1.972 -8.875 1.00 65.20 C ATOM 174 O HIS A 15 9.399 -3.132 -8.471 1.00 71.43 O ATOM 175 CB HIS A 15 11.052 -0.499 -9.938 1.00 22.12 C ATOM 176 CG HIS A 15 12.442 -1.050 -9.857 1.00 64.41 C ATOM 177 ND1 HIS A 15 12.920 -1.731 -8.757 1.00 13.53 N ATOM 178 CD2 HIS A 15 13.460 -1.021 -10.749 1.00 52.45 C ATOM 179 CE1 HIS A 15 14.171 -2.094 -8.975 1.00 10.32 C ATOM 180 NE2 HIS A 15 14.523 -1.675 -10.177 1.00 74.33 N ATOM 0 H HIS A 15 8.804 -0.068 -11.065 1.00 11.13 H new ATOM 0 HA HIS A 15 10.459 -2.444 -10.629 1.00 53.32 H new ATOM 0 HB2 HIS A 15 11.010 0.243 -10.736 1.00 22.12 H new ATOM 0 HB3 HIS A 15 10.821 0.020 -9.008 1.00 22.12 H new ATOM 0 HD2 HIS A 15 13.440 -0.567 -11.729 1.00 52.45 H new ATOM 0 HE1 HIS A 15 14.799 -2.641 -8.287 1.00 10.32 H new ATOM 0 HE2 HIS A 15 15.436 -1.815 -10.610 1.00 74.33 H new ATOM 188 N ASN A 16 8.702 -1.010 -8.210 1.00 5.53 N ATOM 189 CA ASN A 16 8.038 -1.268 -6.937 1.00 65.32 C ATOM 190 C ASN A 16 8.983 -1.966 -5.963 1.00 34.20 C ATOM 191 O ASN A 16 10.184 -2.066 -6.211 1.00 11.23 O ATOM 192 CB ASN A 16 6.789 -2.124 -7.155 1.00 52.30 C ATOM 193 CG ASN A 16 5.649 -1.727 -6.236 1.00 62.04 C ATOM 194 OD1 ASN A 16 5.412 -2.366 -5.212 1.00 30.55 O ATOM 195 ND2 ASN A 16 4.937 -0.667 -6.601 1.00 3.11 N ATOM 0 H ASN A 16 8.637 -0.044 -8.531 1.00 5.53 H new ATOM 0 HA ASN A 16 7.744 -0.310 -6.507 1.00 65.32 H new ATOM 0 HB2 ASN A 16 6.465 -2.032 -8.192 1.00 52.30 H new ATOM 0 HB3 ASN A 16 7.037 -3.173 -6.990 1.00 52.30 H new ATOM 0 HD21 ASN A 16 4.157 -0.353 -6.023 1.00 3.11 H new ATOM 0 HD22 ASN A 16 5.170 -0.167 -7.459 1.00 3.11 H new ATOM 201 N ALA A 17 8.430 -2.448 -4.855 1.00 30.14 N ATOM 202 CA ALA A 17 9.222 -3.139 -3.844 1.00 54.13 C ATOM 203 C ALA A 17 8.343 -4.030 -2.973 1.00 12.43 C ATOM 204 O ALA A 17 8.464 -5.254 -2.999 1.00 14.44 O ATOM 205 CB ALA A 17 9.974 -2.134 -2.985 1.00 42.31 C ATOM 0 H ALA A 17 7.437 -2.373 -4.634 1.00 30.14 H new ATOM 0 HA ALA A 17 9.944 -3.775 -4.356 1.00 54.13 H new ATOM 0 HB1 ALA A 17 10.561 -2.664 -2.235 1.00 42.31 H new ATOM 0 HB2 ALA A 17 10.639 -1.543 -3.615 1.00 42.31 H new ATOM 0 HB3 ALA A 17 9.262 -1.474 -2.489 1.00 42.31 H new ATOM 211 N GLY A 18 7.458 -3.406 -2.200 1.00 61.31 N ATOM 212 CA GLY A 18 6.573 -4.159 -1.331 1.00 14.44 C ATOM 213 C GLY A 18 5.870 -3.278 -0.316 1.00 45.11 C ATOM 214 O GLY A 18 6.077 -2.065 -0.267 1.00 35.10 O ATOM 0 H GLY A 18 7.339 -2.394 -2.161 1.00 61.31 H new ATOM 0 HA2 GLY A 18 5.828 -4.677 -1.936 1.00 14.44 H new ATOM 0 HA3 GLY A 18 7.147 -4.924 -0.808 1.00 14.44 H new ATOM 218 N PRO A 19 5.017 -3.892 0.517 1.00 63.32 N ATOM 219 CA PRO A 19 4.264 -3.175 1.549 1.00 1.45 C ATOM 220 C PRO A 19 5.159 -2.675 2.678 1.00 4.21 C ATOM 221 O PRO A 19 4.955 -1.583 3.208 1.00 31.10 O ATOM 222 CB PRO A 19 3.284 -4.229 2.071 1.00 4.20 C ATOM 223 CG PRO A 19 3.945 -5.533 1.786 1.00 31.44 C ATOM 224 CD PRO A 19 4.723 -5.335 0.515 1.00 72.10 C ATOM 0 HA PRO A 19 3.780 -2.282 1.153 1.00 1.45 H new ATOM 0 HB2 PRO A 19 3.099 -4.104 3.138 1.00 4.20 H new ATOM 0 HB3 PRO A 19 2.319 -4.156 1.569 1.00 4.20 H new ATOM 0 HG2 PRO A 19 4.603 -5.824 2.605 1.00 31.44 H new ATOM 0 HG3 PRO A 19 3.207 -6.327 1.672 1.00 31.44 H new ATOM 0 HD2 PRO A 19 5.636 -5.931 0.505 1.00 72.10 H new ATOM 0 HD3 PRO A 19 4.143 -5.626 -0.361 1.00 72.10 H new ATOM 232 N ALA A 20 6.152 -3.480 3.041 1.00 63.45 N ATOM 233 CA ALA A 20 7.080 -3.118 4.105 1.00 63.24 C ATOM 234 C ALA A 20 8.468 -2.821 3.546 1.00 74.35 C ATOM 235 O ALA A 20 9.469 -2.929 4.254 1.00 50.21 O ATOM 236 CB ALA A 20 7.154 -4.229 5.142 1.00 74.03 C ATOM 0 H ALA A 20 6.334 -4.388 2.613 1.00 63.45 H new ATOM 0 HA ALA A 20 6.708 -2.212 4.584 1.00 63.24 H new ATOM 0 HB1 ALA A 20 7.851 -3.945 5.931 1.00 74.03 H new ATOM 0 HB2 ALA A 20 6.166 -4.392 5.572 1.00 74.03 H new ATOM 0 HB3 ALA A 20 7.499 -5.148 4.667 1.00 74.03 H new ATOM 242 N TYR A 21 8.520 -2.448 2.272 1.00 75.33 N ATOM 243 CA TYR A 21 9.785 -2.139 1.617 1.00 60.01 C ATOM 244 C TYR A 21 9.747 -0.750 0.987 1.00 61.23 C ATOM 245 O TYR A 21 8.780 -0.385 0.318 1.00 40.14 O ATOM 246 CB TYR A 21 10.100 -3.188 0.549 1.00 42.53 C ATOM 247 CG TYR A 21 10.417 -4.553 1.115 1.00 32.14 C ATOM 248 CD1 TYR A 21 9.412 -5.363 1.630 1.00 72.22 C ATOM 249 CD2 TYR A 21 11.720 -5.033 1.138 1.00 45.24 C ATOM 250 CE1 TYR A 21 9.696 -6.611 2.149 1.00 23.43 C ATOM 251 CE2 TYR A 21 12.014 -6.280 1.654 1.00 71.13 C ATOM 252 CZ TYR A 21 10.999 -7.065 2.159 1.00 74.54 C ATOM 253 OH TYR A 21 11.287 -8.308 2.675 1.00 40.01 O ATOM 0 H TYR A 21 7.700 -2.352 1.672 1.00 75.33 H new ATOM 0 HA TYR A 21 10.570 -2.154 2.373 1.00 60.01 H new ATOM 0 HB2 TYR A 21 9.249 -3.273 -0.127 1.00 42.53 H new ATOM 0 HB3 TYR A 21 10.946 -2.845 -0.046 1.00 42.53 H new ATOM 0 HD1 TYR A 21 8.391 -5.010 1.624 1.00 72.22 H new ATOM 0 HD2 TYR A 21 12.518 -4.420 0.745 1.00 45.24 H new ATOM 0 HE1 TYR A 21 8.903 -7.228 2.545 1.00 23.43 H new ATOM 0 HE2 TYR A 21 13.033 -6.638 1.662 1.00 71.13 H new ATOM 0 HH TYR A 21 12.250 -8.476 2.606 1.00 40.01 H new ATOM 263 N CYS A 22 10.807 0.020 1.205 1.00 44.41 N ATOM 264 CA CYS A 22 10.898 1.369 0.660 1.00 43.44 C ATOM 265 C CYS A 22 11.983 1.452 -0.411 1.00 20.44 C ATOM 266 O CYS A 22 13.093 0.952 -0.225 1.00 12.01 O ATOM 267 CB CYS A 22 11.190 2.375 1.775 1.00 21.45 C ATOM 268 SG CYS A 22 9.911 2.439 3.071 1.00 24.14 S ATOM 0 H CYS A 22 11.616 -0.267 1.756 1.00 44.41 H new ATOM 0 HA CYS A 22 9.940 1.613 0.202 1.00 43.44 H new ATOM 0 HB2 CYS A 22 12.146 2.125 2.235 1.00 21.45 H new ATOM 0 HB3 CYS A 22 11.298 3.367 1.336 1.00 21.45 H new ATOM 273 N VAL A 23 11.654 2.086 -1.531 1.00 71.15 N ATOM 274 CA VAL A 23 12.600 2.235 -2.631 1.00 55.32 C ATOM 275 C VAL A 23 12.440 3.590 -3.313 1.00 22.42 C ATOM 276 O VAL A 23 11.386 3.896 -3.869 1.00 4.54 O ATOM 277 CB VAL A 23 12.422 1.121 -3.680 1.00 14.13 C ATOM 278 CG1 VAL A 23 13.412 1.298 -4.820 1.00 62.03 C ATOM 279 CG2 VAL A 23 12.578 -0.247 -3.034 1.00 22.40 C ATOM 0 H VAL A 23 10.740 2.505 -1.701 1.00 71.15 H new ATOM 0 HA VAL A 23 13.599 2.163 -2.201 1.00 55.32 H new ATOM 0 HB VAL A 23 11.415 1.190 -4.092 1.00 14.13 H new ATOM 0 HG11 VAL A 23 13.271 0.502 -5.551 1.00 62.03 H new ATOM 0 HG12 VAL A 23 13.247 2.263 -5.298 1.00 62.03 H new ATOM 0 HG13 VAL A 23 14.429 1.256 -4.429 1.00 62.03 H new ATOM 0 HG21 VAL A 23 12.449 -1.023 -3.789 1.00 22.40 H new ATOM 0 HG22 VAL A 23 13.572 -0.330 -2.594 1.00 22.40 H new ATOM 0 HG23 VAL A 23 11.825 -0.370 -2.256 1.00 22.40 H new ATOM 289 N GLY A 24 13.495 4.397 -3.266 1.00 43.43 N ATOM 290 CA GLY A 24 13.452 5.710 -3.884 1.00 4.15 C ATOM 291 C GLY A 24 14.281 5.782 -5.151 1.00 12.31 C ATOM 292 O GLY A 24 15.506 5.666 -5.108 1.00 33.53 O ATOM 0 H GLY A 24 14.378 4.166 -2.811 1.00 43.43 H new ATOM 0 HA2 GLY A 24 12.418 5.966 -4.115 1.00 4.15 H new ATOM 0 HA3 GLY A 24 13.813 6.454 -3.174 1.00 4.15 H new ATOM 296 N TYR A 25 13.612 5.973 -6.283 1.00 1.54 N ATOM 297 CA TYR A 25 14.294 6.057 -7.569 1.00 21.34 C ATOM 298 C TYR A 25 14.996 7.402 -7.727 1.00 0.00 C ATOM 299 O TYR A 25 14.353 8.430 -7.942 1.00 60.10 O ATOM 300 CB TYR A 25 13.299 5.851 -8.712 1.00 32.53 C ATOM 301 CG TYR A 25 13.945 5.409 -10.005 1.00 63.22 C ATOM 302 CD1 TYR A 25 14.833 6.238 -10.680 1.00 12.53 C ATOM 303 CD2 TYR A 25 13.668 4.163 -10.553 1.00 62.34 C ATOM 304 CE1 TYR A 25 15.425 5.840 -11.862 1.00 64.41 C ATOM 305 CE2 TYR A 25 14.257 3.755 -11.734 1.00 63.15 C ATOM 306 CZ TYR A 25 15.135 4.597 -12.385 1.00 71.22 C ATOM 307 OH TYR A 25 15.723 4.195 -13.563 1.00 33.23 O ATOM 0 H TYR A 25 12.598 6.073 -6.336 1.00 1.54 H new ATOM 0 HA TYR A 25 15.046 5.269 -7.604 1.00 21.34 H new ATOM 0 HB2 TYR A 25 12.562 5.107 -8.411 1.00 32.53 H new ATOM 0 HB3 TYR A 25 12.759 6.782 -8.885 1.00 32.53 H new ATOM 0 HD1 TYR A 25 15.064 7.211 -10.273 1.00 12.53 H new ATOM 0 HD2 TYR A 25 12.980 3.502 -10.047 1.00 62.34 H new ATOM 0 HE1 TYR A 25 16.111 6.498 -12.374 1.00 64.41 H new ATOM 0 HE2 TYR A 25 14.031 2.782 -12.146 1.00 63.15 H new ATOM 0 HH TYR A 25 15.413 3.294 -13.792 1.00 33.23 H new ATOM 317 N CYS A 26 16.320 7.387 -7.620 1.00 4.14 N ATOM 318 CA CYS A 26 17.113 8.604 -7.751 1.00 35.14 C ATOM 319 C CYS A 26 18.132 8.470 -8.878 1.00 2.50 C ATOM 320 O CYS A 26 19.133 7.767 -8.744 1.00 52.33 O ATOM 321 CB CYS A 26 17.828 8.916 -6.435 1.00 24.42 C ATOM 322 SG CYS A 26 16.709 9.154 -5.018 1.00 11.33 S ATOM 0 H CYS A 26 16.867 6.545 -7.443 1.00 4.14 H new ATOM 0 HA CYS A 26 16.437 9.424 -7.992 1.00 35.14 H new ATOM 0 HB2 CYS A 26 18.517 8.103 -6.207 1.00 24.42 H new ATOM 0 HB3 CYS A 26 18.429 9.816 -6.565 1.00 24.42 H new ATOM 327 N GLY A 27 17.870 9.152 -9.989 1.00 62.34 N ATOM 328 CA GLY A 27 18.774 9.096 -11.124 1.00 15.32 C ATOM 329 C GLY A 27 20.087 9.802 -10.854 1.00 4.23 C ATOM 330 O GLY A 27 20.743 9.543 -9.845 1.00 51.24 O ATOM 0 H GLY A 27 17.049 9.742 -10.124 1.00 62.34 H new ATOM 0 HA2 GLY A 27 18.971 8.054 -11.377 1.00 15.32 H new ATOM 0 HA3 GLY A 27 18.293 9.549 -11.991 1.00 15.32 H new ATOM 334 N ASN A 28 20.474 10.696 -11.758 1.00 41.02 N ATOM 335 CA ASN A 28 21.720 11.440 -11.613 1.00 61.05 C ATOM 336 C ASN A 28 21.468 12.807 -10.986 1.00 14.34 C ATOM 337 O ASN A 28 22.227 13.750 -11.201 1.00 45.43 O ATOM 338 CB ASN A 28 22.399 11.609 -12.974 1.00 74.34 C ATOM 339 CG ASN A 28 23.907 11.480 -12.888 1.00 42.22 C ATOM 340 OD1 ASN A 28 24.496 11.655 -11.821 1.00 43.24 O ATOM 341 ND2 ASN A 28 24.540 11.173 -14.015 1.00 0.34 N ATOM 0 H ASN A 28 19.943 10.923 -12.599 1.00 41.02 H new ATOM 0 HA ASN A 28 22.377 10.873 -10.954 1.00 61.05 H new ATOM 0 HB2 ASN A 28 22.012 10.860 -13.665 1.00 74.34 H new ATOM 0 HB3 ASN A 28 22.144 12.585 -13.386 1.00 74.34 H new ATOM 0 HD21 ASN A 28 25.555 11.073 -14.019 1.00 0.34 H new ATOM 0 HD22 ASN A 28 24.011 11.037 -14.876 1.00 0.34 H new ATOM 348 N ASN A 29 20.395 12.906 -10.207 1.00 73.13 N ATOM 349 CA ASN A 29 20.042 14.158 -9.548 1.00 35.24 C ATOM 350 C ASN A 29 20.960 14.424 -8.359 1.00 13.03 C ATOM 351 O ASN A 29 21.288 15.571 -8.059 1.00 13.21 O ATOM 352 CB ASN A 29 18.584 14.120 -9.083 1.00 24.14 C ATOM 353 CG ASN A 29 18.246 12.839 -8.345 1.00 70.42 C ATOM 354 OD1 ASN A 29 18.762 12.580 -7.258 1.00 2.21 O ATOM 355 ND2 ASN A 29 17.375 12.029 -8.936 1.00 34.14 N ATOM 0 H ASN A 29 19.756 12.134 -10.017 1.00 73.13 H new ATOM 0 HA ASN A 29 20.166 14.967 -10.268 1.00 35.24 H new ATOM 0 HB2 ASN A 29 18.391 14.973 -8.432 1.00 24.14 H new ATOM 0 HB3 ASN A 29 17.927 14.223 -9.947 1.00 24.14 H new ATOM 0 HD21 ASN A 29 17.109 11.152 -8.488 1.00 34.14 H new ATOM 0 HD22 ASN A 29 16.972 12.284 -9.838 1.00 34.14 H new ATOM 362 N GLY A 30 21.372 13.354 -7.685 1.00 11.43 N ATOM 363 CA GLY A 30 22.249 13.493 -6.537 1.00 14.43 C ATOM 364 C GLY A 30 21.741 12.738 -5.325 1.00 11.04 C ATOM 365 O GLY A 30 20.903 11.845 -5.447 1.00 35.21 O ATOM 0 H GLY A 30 21.114 12.394 -7.914 1.00 11.43 H new ATOM 0 HA2 GLY A 30 23.243 13.130 -6.797 1.00 14.43 H new ATOM 0 HA3 GLY A 30 22.351 14.549 -6.287 1.00 14.43 H new ATOM 369 N VAL A 31 22.251 13.095 -4.150 1.00 53.31 N ATOM 370 CA VAL A 31 21.844 12.445 -2.910 1.00 63.54 C ATOM 371 C VAL A 31 20.584 13.086 -2.341 1.00 31.33 C ATOM 372 O VAL A 31 19.800 12.434 -1.650 1.00 62.24 O ATOM 373 CB VAL A 31 22.962 12.506 -1.852 1.00 35.41 C ATOM 374 CG1 VAL A 31 22.592 11.669 -0.636 1.00 51.52 C ATOM 375 CG2 VAL A 31 24.283 12.043 -2.446 1.00 23.33 C ATOM 0 H VAL A 31 22.947 13.831 -4.031 1.00 53.31 H new ATOM 0 HA VAL A 31 21.639 11.402 -3.151 1.00 63.54 H new ATOM 0 HB VAL A 31 23.078 13.541 -1.530 1.00 35.41 H new ATOM 0 HG11 VAL A 31 23.393 11.724 0.101 1.00 51.52 H new ATOM 0 HG12 VAL A 31 21.670 12.051 -0.198 1.00 51.52 H new ATOM 0 HG13 VAL A 31 22.448 10.632 -0.938 1.00 51.52 H new ATOM 0 HG21 VAL A 31 25.062 12.093 -1.685 1.00 23.33 H new ATOM 0 HG22 VAL A 31 24.184 11.016 -2.797 1.00 23.33 H new ATOM 0 HG23 VAL A 31 24.552 12.688 -3.282 1.00 23.33 H new ATOM 385 N VAL A 32 20.394 14.368 -2.635 1.00 1.12 N ATOM 386 CA VAL A 32 19.228 15.098 -2.153 1.00 54.34 C ATOM 387 C VAL A 32 17.935 14.397 -2.556 1.00 64.21 C ATOM 388 O VAL A 32 17.196 13.897 -1.708 1.00 20.14 O ATOM 389 CB VAL A 32 19.206 16.541 -2.694 1.00 31.52 C ATOM 390 CG1 VAL A 32 17.968 17.276 -2.204 1.00 33.10 C ATOM 391 CG2 VAL A 32 20.471 17.280 -2.287 1.00 43.52 C ATOM 0 H VAL A 32 21.033 14.923 -3.205 1.00 1.12 H new ATOM 0 HA VAL A 32 19.300 15.126 -1.066 1.00 54.34 H new ATOM 0 HB VAL A 32 19.169 16.503 -3.783 1.00 31.52 H new ATOM 0 HG11 VAL A 32 17.970 18.293 -2.596 1.00 33.10 H new ATOM 0 HG12 VAL A 32 17.075 16.755 -2.550 1.00 33.10 H new ATOM 0 HG13 VAL A 32 17.971 17.307 -1.114 1.00 33.10 H new ATOM 0 HG21 VAL A 32 20.439 18.297 -2.677 1.00 43.52 H new ATOM 0 HG22 VAL A 32 20.541 17.310 -1.200 1.00 43.52 H new ATOM 0 HG23 VAL A 32 21.341 16.763 -2.692 1.00 43.52 H new ATOM 401 N THR A 33 17.668 14.362 -3.858 1.00 50.40 N ATOM 402 CA THR A 33 16.465 13.723 -4.374 1.00 74.35 C ATOM 403 C THR A 33 16.394 12.260 -3.950 1.00 41.22 C ATOM 404 O THR A 33 15.321 11.747 -3.632 1.00 50.45 O ATOM 405 CB THR A 33 16.401 13.803 -5.911 1.00 40.24 C ATOM 406 OG1 THR A 33 17.319 14.793 -6.388 1.00 41.15 O ATOM 407 CG2 THR A 33 14.993 14.143 -6.378 1.00 5.13 C ATOM 0 H THR A 33 18.270 14.769 -4.574 1.00 50.40 H new ATOM 0 HA THR A 33 15.616 14.262 -3.954 1.00 74.35 H new ATOM 0 HB THR A 33 16.675 12.828 -6.315 1.00 40.24 H new ATOM 0 HG1 THR A 33 16.854 15.403 -6.998 1.00 41.15 H new ATOM 0 HG21 THR A 33 14.973 14.194 -7.467 1.00 5.13 H new ATOM 0 HG22 THR A 33 14.301 13.373 -6.038 1.00 5.13 H new ATOM 0 HG23 THR A 33 14.695 15.106 -5.964 1.00 5.13 H new ATOM 415 N ARG A 34 17.544 11.594 -3.947 1.00 30.23 N ATOM 416 CA ARG A 34 17.612 10.189 -3.562 1.00 12.44 C ATOM 417 C ARG A 34 16.942 9.964 -2.209 1.00 65.51 C ATOM 418 O ARG A 34 16.403 8.890 -1.944 1.00 52.32 O ATOM 419 CB ARG A 34 19.068 9.724 -3.506 1.00 71.52 C ATOM 420 CG ARG A 34 19.242 8.340 -2.902 1.00 61.30 C ATOM 421 CD ARG A 34 19.792 8.415 -1.486 1.00 53.21 C ATOM 422 NE ARG A 34 20.188 7.103 -0.982 1.00 44.14 N ATOM 423 CZ ARG A 34 20.987 6.929 0.065 1.00 72.41 C ATOM 424 NH1 ARG A 34 21.302 5.703 0.463 1.00 24.22 N ATOM 425 NH2 ARG A 34 21.471 7.977 0.716 1.00 55.41 N ATOM 0 H ARG A 34 18.441 12.004 -4.207 1.00 30.23 H new ATOM 0 HA ARG A 34 17.080 9.605 -4.313 1.00 12.44 H new ATOM 0 HB2 ARG A 34 19.480 9.725 -4.515 1.00 71.52 H new ATOM 0 HB3 ARG A 34 19.647 10.441 -2.924 1.00 71.52 H new ATOM 0 HG2 ARG A 34 18.283 7.822 -2.894 1.00 61.30 H new ATOM 0 HG3 ARG A 34 19.916 7.752 -3.525 1.00 61.30 H new ATOM 0 HD2 ARG A 34 20.651 9.085 -1.466 1.00 53.21 H new ATOM 0 HD3 ARG A 34 19.038 8.844 -0.826 1.00 53.21 H new ATOM 0 HE ARG A 34 19.832 6.275 -1.460 1.00 44.14 H new ATOM 0 HH11 ARG A 34 20.931 4.894 -0.035 1.00 24.22 H new ATOM 0 HH12 ARG A 34 21.915 5.570 1.267 1.00 24.22 H new ATOM 0 HH21 ARG A 34 21.230 8.921 0.414 1.00 55.41 H new ATOM 0 HH22 ARG A 34 22.084 7.840 1.519 1.00 55.41 H new ATOM 438 N ASN A 35 16.983 10.983 -1.357 1.00 72.11 N ATOM 439 CA ASN A 35 16.381 10.895 -0.031 1.00 42.25 C ATOM 440 C ASN A 35 14.883 11.178 -0.094 1.00 4.50 C ATOM 441 O ASN A 35 14.076 10.425 0.449 1.00 73.04 O ATOM 442 CB ASN A 35 17.058 11.879 0.925 1.00 42.33 C ATOM 443 CG ASN A 35 18.488 11.487 1.241 1.00 25.21 C ATOM 444 OD1 ASN A 35 18.760 10.352 1.633 1.00 63.24 O ATOM 445 ND2 ASN A 35 19.411 12.427 1.072 1.00 11.15 N ATOM 0 H ASN A 35 17.426 11.879 -1.561 1.00 72.11 H new ATOM 0 HA ASN A 35 16.526 9.880 0.340 1.00 42.25 H new ATOM 0 HB2 ASN A 35 17.046 12.876 0.484 1.00 42.33 H new ATOM 0 HB3 ASN A 35 16.486 11.933 1.851 1.00 42.33 H new ATOM 0 HD21 ASN A 35 20.390 12.221 1.269 1.00 11.15 H new ATOM 0 HD22 ASN A 35 19.140 13.355 0.745 1.00 11.15 H new ATOM 452 N ALA A 36 14.520 12.270 -0.760 1.00 64.31 N ATOM 453 CA ALA A 36 13.120 12.651 -0.896 1.00 42.22 C ATOM 454 C ALA A 36 12.283 11.490 -1.421 1.00 62.42 C ATOM 455 O ALA A 36 11.165 11.261 -0.962 1.00 22.42 O ATOM 456 CB ALA A 36 12.989 13.857 -1.815 1.00 75.20 C ATOM 0 H ALA A 36 15.176 12.906 -1.213 1.00 64.31 H new ATOM 0 HA ALA A 36 12.744 12.917 0.092 1.00 42.22 H new ATOM 0 HB1 ALA A 36 11.938 14.131 -1.908 1.00 75.20 H new ATOM 0 HB2 ALA A 36 13.547 14.695 -1.397 1.00 75.20 H new ATOM 0 HB3 ALA A 36 13.388 13.610 -2.799 1.00 75.20 H new ATOM 462 N ASN A 37 12.832 10.760 -2.387 1.00 20.11 N ATOM 463 CA ASN A 37 12.135 9.622 -2.975 1.00 54.25 C ATOM 464 C ASN A 37 11.903 8.529 -1.937 1.00 3.25 C ATOM 465 O ASN A 37 10.767 8.135 -1.678 1.00 74.22 O ATOM 466 CB ASN A 37 12.934 9.061 -4.153 1.00 50.12 C ATOM 467 CG ASN A 37 12.862 9.953 -5.378 1.00 23.32 C ATOM 468 OD1 ASN A 37 13.370 11.074 -5.373 1.00 51.24 O ATOM 469 ND2 ASN A 37 12.229 9.457 -6.434 1.00 61.54 N ATOM 0 H ASN A 37 13.757 10.936 -2.779 1.00 20.11 H new ATOM 0 HA ASN A 37 11.166 9.968 -3.334 1.00 54.25 H new ATOM 0 HB2 ASN A 37 13.976 8.939 -3.857 1.00 50.12 H new ATOM 0 HB3 ASN A 37 12.556 8.070 -4.406 1.00 50.12 H new ATOM 0 HD21 ASN A 37 12.149 10.011 -7.287 1.00 61.54 H new ATOM 0 HD22 ASN A 37 11.823 8.522 -6.393 1.00 61.54 H new ATOM 476 N ALA A 38 12.990 8.045 -1.344 1.00 34.44 N ATOM 477 CA ALA A 38 12.905 6.999 -0.331 1.00 43.51 C ATOM 478 C ALA A 38 11.992 7.419 0.816 1.00 60.41 C ATOM 479 O ALA A 38 11.421 6.576 1.507 1.00 60.03 O ATOM 480 CB ALA A 38 14.293 6.660 0.193 1.00 35.34 C ATOM 0 H ALA A 38 13.939 8.360 -1.547 1.00 34.44 H new ATOM 0 HA ALA A 38 12.476 6.111 -0.795 1.00 43.51 H new ATOM 0 HB1 ALA A 38 14.216 5.878 0.948 1.00 35.34 H new ATOM 0 HB2 ALA A 38 14.917 6.310 -0.629 1.00 35.34 H new ATOM 0 HB3 ALA A 38 14.742 7.549 0.636 1.00 35.34 H new ATOM 486 N ASN A 39 11.860 8.726 1.013 1.00 14.32 N ATOM 487 CA ASN A 39 11.016 9.257 2.078 1.00 3.11 C ATOM 488 C ASN A 39 9.539 9.047 1.758 1.00 4.21 C ATOM 489 O ASN A 39 8.724 8.831 2.654 1.00 35.42 O ATOM 490 CB ASN A 39 11.298 10.747 2.286 1.00 70.44 C ATOM 491 CG ASN A 39 12.074 11.016 3.560 1.00 12.15 C ATOM 492 OD1 ASN A 39 11.890 10.333 4.568 1.00 2.22 O ATOM 493 ND2 ASN A 39 12.947 12.016 3.522 1.00 55.35 N ATOM 0 H ASN A 39 12.326 9.437 0.450 1.00 14.32 H new ATOM 0 HA ASN A 39 11.250 8.718 2.996 1.00 3.11 H new ATOM 0 HB2 ASN A 39 11.860 11.130 1.434 1.00 70.44 H new ATOM 0 HB3 ASN A 39 10.354 11.292 2.317 1.00 70.44 H new ATOM 0 HD21 ASN A 39 13.497 12.244 4.350 1.00 55.35 H new ATOM 0 HD22 ASN A 39 13.067 12.556 2.665 1.00 55.35 H new ATOM 500 N VAL A 40 9.203 9.112 0.474 1.00 54.42 N ATOM 501 CA VAL A 40 7.825 8.928 0.034 1.00 33.14 C ATOM 502 C VAL A 40 7.445 7.452 0.022 1.00 71.51 C ATOM 503 O VAL A 40 6.284 7.097 0.223 1.00 53.13 O ATOM 504 CB VAL A 40 7.600 9.516 -1.371 1.00 42.42 C ATOM 505 CG1 VAL A 40 6.144 9.369 -1.786 1.00 22.23 C ATOM 506 CG2 VAL A 40 8.030 10.975 -1.412 1.00 54.14 C ATOM 0 H VAL A 40 9.866 9.291 -0.280 1.00 54.42 H new ATOM 0 HA VAL A 40 7.192 9.458 0.746 1.00 33.14 H new ATOM 0 HB VAL A 40 8.212 8.960 -2.081 1.00 42.42 H new ATOM 0 HG11 VAL A 40 6.005 9.790 -2.782 1.00 22.23 H new ATOM 0 HG12 VAL A 40 5.874 8.313 -1.798 1.00 22.23 H new ATOM 0 HG13 VAL A 40 5.508 9.898 -1.076 1.00 22.23 H new ATOM 0 HG21 VAL A 40 7.864 11.375 -2.412 1.00 54.14 H new ATOM 0 HG22 VAL A 40 7.446 11.547 -0.691 1.00 54.14 H new ATOM 0 HG23 VAL A 40 9.088 11.050 -1.162 1.00 54.14 H new ATOM 516 N ALA A 41 8.432 6.594 -0.215 1.00 4.22 N ATOM 517 CA ALA A 41 8.203 5.155 -0.251 1.00 14.20 C ATOM 518 C ALA A 41 8.243 4.558 1.151 1.00 34.53 C ATOM 519 O ALA A 41 7.330 3.838 1.557 1.00 15.35 O ATOM 520 CB ALA A 41 9.231 4.479 -1.145 1.00 24.33 C ATOM 0 H ALA A 41 9.399 6.871 -0.385 1.00 4.22 H new ATOM 0 HA ALA A 41 7.209 4.980 -0.663 1.00 14.20 H new ATOM 0 HB1 ALA A 41 9.048 3.405 -1.162 1.00 24.33 H new ATOM 0 HB2 ALA A 41 9.151 4.877 -2.157 1.00 24.33 H new ATOM 0 HB3 ALA A 41 10.232 4.670 -0.758 1.00 24.33 H new ATOM 526 N LYS A 42 9.307 4.859 1.888 1.00 73.23 N ATOM 527 CA LYS A 42 9.467 4.352 3.246 1.00 55.25 C ATOM 528 C LYS A 42 8.228 4.648 4.086 1.00 64.11 C ATOM 529 O LYS A 42 7.877 3.882 4.984 1.00 2.44 O ATOM 530 CB LYS A 42 10.702 4.974 3.902 1.00 74.53 C ATOM 531 CG LYS A 42 10.511 6.425 4.305 1.00 54.41 C ATOM 532 CD LYS A 42 11.782 7.013 4.894 1.00 64.43 C ATOM 533 CE LYS A 42 12.125 6.373 6.231 1.00 54.23 C ATOM 534 NZ LYS A 42 12.723 7.354 7.178 1.00 45.25 N ATOM 0 H LYS A 42 10.072 5.452 1.567 1.00 73.23 H new ATOM 0 HA LYS A 42 9.598 3.271 3.191 1.00 55.25 H new ATOM 0 HB2 LYS A 42 10.966 4.392 4.785 1.00 74.53 H new ATOM 0 HB3 LYS A 42 11.543 4.905 3.212 1.00 74.53 H new ATOM 0 HG2 LYS A 42 10.209 7.008 3.435 1.00 54.41 H new ATOM 0 HG3 LYS A 42 9.704 6.498 5.034 1.00 54.41 H new ATOM 0 HD2 LYS A 42 12.608 6.868 4.198 1.00 64.43 H new ATOM 0 HD3 LYS A 42 11.660 8.088 5.025 1.00 64.43 H new ATOM 0 HE2 LYS A 42 11.224 5.946 6.671 1.00 54.23 H new ATOM 0 HE3 LYS A 42 12.822 5.550 6.072 1.00 54.23 H new ATOM 0 HZ1 LYS A 42 12.943 6.879 8.077 1.00 45.25 H new ATOM 0 HZ2 LYS A 42 13.597 7.743 6.769 1.00 45.25 H new ATOM 0 HZ3 LYS A 42 12.048 8.126 7.350 1.00 45.25 H new ATOM 547 N THR A 43 7.569 5.763 3.788 1.00 75.15 N ATOM 548 CA THR A 43 6.370 6.159 4.515 1.00 55.30 C ATOM 549 C THR A 43 5.125 5.511 3.919 1.00 43.00 C ATOM 550 O THR A 43 4.236 5.068 4.645 1.00 2.04 O ATOM 551 CB THR A 43 6.190 7.689 4.510 1.00 13.14 C ATOM 552 OG1 THR A 43 6.177 8.177 3.164 1.00 24.11 O ATOM 553 CG2 THR A 43 7.305 8.368 5.291 1.00 65.52 C ATOM 0 H THR A 43 7.846 6.408 3.048 1.00 75.15 H new ATOM 0 HA THR A 43 6.497 5.818 5.542 1.00 55.30 H new ATOM 0 HB THR A 43 5.239 7.922 4.989 1.00 13.14 H new ATOM 0 HG1 THR A 43 6.998 8.684 2.992 1.00 24.11 H new ATOM 0 HG21 THR A 43 7.156 9.448 5.273 1.00 65.52 H new ATOM 0 HG22 THR A 43 7.292 8.017 6.323 1.00 65.52 H new ATOM 0 HG23 THR A 43 8.266 8.127 4.837 1.00 65.52 H new ATOM 561 N ALA A 44 5.069 5.458 2.592 1.00 1.12 N ATOM 562 CA ALA A 44 3.934 4.861 1.899 1.00 44.01 C ATOM 563 C ALA A 44 4.032 3.339 1.896 1.00 40.34 C ATOM 564 O ALA A 44 3.158 2.651 2.424 1.00 60.53 O ATOM 565 CB ALA A 44 3.849 5.389 0.475 1.00 53.43 C ATOM 0 H ALA A 44 5.796 5.821 1.976 1.00 1.12 H new ATOM 0 HA ALA A 44 3.026 5.139 2.433 1.00 44.01 H new ATOM 0 HB1 ALA A 44 2.997 4.935 -0.031 1.00 53.43 H new ATOM 0 HB2 ALA A 44 3.724 6.472 0.495 1.00 53.43 H new ATOM 0 HB3 ALA A 44 4.765 5.139 -0.061 1.00 53.43 H new