USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=11 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 11 CYS SG : rot -154:sc= -20.8! USER MOD Set 1.2: A 33 CYS SG : rot 166:sc= -26.3! USER MOD Single : A 7 ASN : amide:sc= -1.76 K(o=-1.8,f=-3.1) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.367 K(o=-0.37,f=-0.91) 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= -0.0161 F(o=-1.4,f=-0.016) USER MOD Single : A 28 LYS NZ :NH3+ -113:sc= -0.521 (180deg=-2.58!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.137 USER MOD Single : A 34 HIS : no HE2:sc= 0.0733 K(o=0.073,f=-2.2) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 3.485 3.134 -4.168 1.00 2.31 N ATOM 29 CA GLY A 3 4.735 3.737 -4.592 1.00 42.15 C ATOM 30 C GLY A 3 5.856 2.724 -4.712 1.00 4.13 C ATOM 31 O GLY A 3 5.950 1.793 -3.911 1.00 51.12 O ATOM 0 HA2 GLY A 3 4.590 4.229 -5.554 1.00 42.15 H new ATOM 0 HA3 GLY A 3 5.022 4.510 -3.879 1.00 42.15 H new ATOM 35 N CYS A 4 6.709 2.903 -5.715 1.00 3.22 N ATOM 36 CA CYS A 4 7.829 1.997 -5.938 1.00 71.44 C ATOM 37 C CYS A 4 8.636 2.421 -7.162 1.00 25.13 C ATOM 38 O CYS A 4 9.825 2.730 -7.075 1.00 61.01 O ATOM 39 CB CYS A 4 7.324 0.564 -6.119 1.00 73.21 C ATOM 40 SG CYS A 4 7.774 -0.561 -4.758 1.00 51.53 S ATOM 0 H CYS A 4 6.646 3.668 -6.387 1.00 3.22 H new ATOM 0 HA CYS A 4 8.478 2.039 -5.063 1.00 71.44 H new ATOM 0 HB2 CYS A 4 6.239 0.582 -6.217 1.00 73.21 H new ATOM 0 HB3 CYS A 4 7.722 0.165 -7.052 1.00 73.21 H new ATOM 45 N PRO A 5 7.977 2.437 -8.330 1.00 30.05 N ATOM 46 CA PRO A 5 8.613 2.822 -9.593 1.00 2.33 C ATOM 47 C PRO A 5 8.942 4.310 -9.646 1.00 1.31 C ATOM 48 O PRO A 5 10.040 4.699 -10.046 1.00 34.14 O ATOM 49 CB PRO A 5 7.557 2.470 -10.644 1.00 4.14 C ATOM 50 CG PRO A 5 6.261 2.526 -9.912 1.00 1.14 C ATOM 51 CD PRO A 5 6.559 2.081 -8.507 1.00 22.33 C ATOM 0 HA PRO A 5 9.566 2.315 -9.741 1.00 2.33 H new ATOM 0 HB2 PRO A 5 7.574 3.176 -11.474 1.00 4.14 H new ATOM 0 HB3 PRO A 5 7.732 1.480 -11.065 1.00 4.14 H new ATOM 0 HG2 PRO A 5 5.850 3.536 -9.923 1.00 1.14 H new ATOM 0 HG3 PRO A 5 5.521 1.876 -10.379 1.00 1.14 H new ATOM 0 HD2 PRO A 5 5.924 2.589 -7.781 1.00 22.33 H new ATOM 0 HD3 PRO A 5 6.395 1.011 -8.381 1.00 22.33 H new ATOM 59 N TRP A 6 7.986 5.137 -9.240 1.00 55.44 N ATOM 60 CA TRP A 6 8.175 6.584 -9.242 1.00 33.33 C ATOM 61 C TRP A 6 7.995 7.158 -7.841 1.00 32.53 C ATOM 62 O TRP A 6 8.657 8.125 -7.467 1.00 31.53 O ATOM 63 CB TRP A 6 7.191 7.246 -10.208 1.00 3.42 C ATOM 64 CG TRP A 6 5.960 6.429 -10.455 1.00 55.01 C ATOM 65 CD1 TRP A 6 5.733 5.586 -11.505 1.00 74.21 C ATOM 66 CD2 TRP A 6 4.786 6.379 -9.637 1.00 54.30 C ATOM 67 NE1 TRP A 6 4.488 5.015 -11.389 1.00 62.21 N ATOM 68 CE2 TRP A 6 3.887 5.485 -10.251 1.00 65.52 C ATOM 69 CE3 TRP A 6 4.406 7.002 -8.445 1.00 24.33 C ATOM 70 CZ2 TRP A 6 2.636 5.200 -9.712 1.00 55.05 C ATOM 71 CZ3 TRP A 6 3.163 6.718 -7.912 1.00 4.54 C ATOM 72 CH2 TRP A 6 2.290 5.824 -8.544 1.00 63.34 C ATOM 0 H TRP A 6 7.072 4.831 -8.905 1.00 55.44 H new ATOM 0 HA TRP A 6 9.193 6.792 -9.572 1.00 33.33 H new ATOM 0 HB2 TRP A 6 6.899 8.218 -9.809 1.00 3.42 H new ATOM 0 HB3 TRP A 6 7.693 7.429 -11.158 1.00 3.42 H new ATOM 0 HD1 TRP A 6 6.429 5.396 -12.308 1.00 74.21 H new ATOM 0 HE1 TRP A 6 4.078 4.349 -12.044 1.00 62.21 H new ATOM 0 HE3 TRP A 6 5.072 7.693 -7.949 1.00 24.33 H new ATOM 0 HZ2 TRP A 6 1.962 4.511 -10.198 1.00 55.05 H new ATOM 0 HZ3 TRP A 6 2.859 7.194 -6.991 1.00 4.54 H new ATOM 0 HH2 TRP A 6 1.326 5.623 -8.101 1.00 63.34 H new ATOM 83 N ASN A 7 7.095 6.555 -7.070 1.00 21.00 N ATOM 84 CA ASN A 7 6.829 7.007 -5.709 1.00 54.34 C ATOM 85 C ASN A 7 7.705 6.262 -4.707 1.00 13.21 C ATOM 86 O ASN A 7 7.318 6.065 -3.555 1.00 50.04 O ATOM 87 CB ASN A 7 5.352 6.805 -5.362 1.00 42.25 C ATOM 88 CG ASN A 7 4.563 8.099 -5.418 1.00 31.11 C ATOM 89 OD1 ASN A 7 4.960 9.053 -6.087 1.00 52.00 O ATOM 90 ND2 ASN A 7 3.438 8.136 -4.712 1.00 44.44 N ATOM 0 H ASN A 7 6.538 5.753 -7.365 1.00 21.00 H new ATOM 0 HA ASN A 7 7.067 8.069 -5.653 1.00 54.34 H new ATOM 0 HB2 ASN A 7 4.914 6.085 -6.054 1.00 42.25 H new ATOM 0 HB3 ASN A 7 5.272 6.376 -4.363 1.00 42.25 H new ATOM 0 HD21 ASN A 7 2.865 8.980 -4.710 1.00 44.44 H new ATOM 0 HD22 ASN A 7 3.148 7.321 -4.172 1.00 44.44 H new ATOM 97 N ALA A 8 8.887 5.851 -5.153 1.00 40.25 N ATOM 98 CA ALA A 8 9.819 5.130 -4.295 1.00 42.55 C ATOM 99 C ALA A 8 10.023 5.860 -2.972 1.00 21.42 C ATOM 100 O ALA A 8 10.272 5.235 -1.940 1.00 15.50 O ATOM 101 CB ALA A 8 11.151 4.940 -5.006 1.00 2.11 C ATOM 0 H ALA A 8 9.222 6.005 -6.104 1.00 40.25 H new ATOM 0 HA ALA A 8 9.392 4.151 -4.078 1.00 42.55 H new ATOM 0 HB1 ALA A 8 11.838 4.400 -4.354 1.00 2.11 H new ATOM 0 HB2 ALA A 8 10.996 4.370 -5.922 1.00 2.11 H new ATOM 0 HB3 ALA A 8 11.574 5.914 -5.252 1.00 2.11 H new ATOM 107 N TYR A 9 9.917 7.183 -3.009 1.00 2.24 N ATOM 108 CA TYR A 9 10.093 7.998 -1.812 1.00 62.40 C ATOM 109 C TYR A 9 9.209 7.494 -0.675 1.00 70.23 C ATOM 110 O TYR A 9 9.550 7.634 0.499 1.00 71.33 O ATOM 111 CB TYR A 9 9.770 9.462 -2.114 1.00 72.21 C ATOM 112 CG TYR A 9 10.738 10.438 -1.485 1.00 64.15 C ATOM 113 CD1 TYR A 9 10.539 10.910 -0.194 1.00 0.11 C ATOM 114 CD2 TYR A 9 11.852 10.889 -2.183 1.00 21.20 C ATOM 115 CE1 TYR A 9 11.421 11.803 0.384 1.00 31.44 C ATOM 116 CE2 TYR A 9 12.740 11.780 -1.612 1.00 70.11 C ATOM 117 CZ TYR A 9 12.520 12.234 -0.328 1.00 50.15 C ATOM 118 OH TYR A 9 13.401 13.123 0.243 1.00 23.02 O ATOM 0 H TYR A 9 9.710 7.715 -3.855 1.00 2.24 H new ATOM 0 HA TYR A 9 11.135 7.920 -1.500 1.00 62.40 H new ATOM 0 HB2 TYR A 9 9.769 9.610 -3.194 1.00 72.21 H new ATOM 0 HB3 TYR A 9 8.763 9.683 -1.761 1.00 72.21 H new ATOM 0 HD1 TYR A 9 9.680 10.573 0.368 1.00 0.11 H new ATOM 0 HD2 TYR A 9 12.026 10.537 -3.189 1.00 21.20 H new ATOM 0 HE1 TYR A 9 11.250 12.161 1.388 1.00 31.44 H new ATOM 0 HE2 TYR A 9 13.602 12.119 -2.168 1.00 70.11 H new ATOM 0 HH TYR A 9 14.121 13.324 -0.391 1.00 23.02 H new ATOM 128 N GLU A 10 8.072 6.907 -1.035 1.00 33.34 N ATOM 129 CA GLU A 10 7.138 6.382 -0.045 1.00 71.12 C ATOM 130 C GLU A 10 7.711 5.146 0.642 1.00 71.43 C ATOM 131 O GLU A 10 7.820 5.097 1.867 1.00 24.22 O ATOM 132 CB GLU A 10 5.801 6.039 -0.705 1.00 33.40 C ATOM 133 CG GLU A 10 4.850 5.280 0.205 1.00 31.43 C ATOM 134 CD GLU A 10 5.081 3.781 0.171 1.00 54.33 C ATOM 135 OE1 GLU A 10 4.778 3.159 -0.869 1.00 14.01 O ATOM 136 OE2 GLU A 10 5.563 3.231 1.182 1.00 3.23 O ATOM 0 H GLU A 10 7.775 6.783 -2.003 1.00 33.34 H new ATOM 0 HA GLU A 10 6.976 7.152 0.709 1.00 71.12 H new ATOM 0 HB2 GLU A 10 5.320 6.961 -1.032 1.00 33.40 H new ATOM 0 HB3 GLU A 10 5.989 5.443 -1.598 1.00 33.40 H new ATOM 0 HG2 GLU A 10 4.968 5.639 1.228 1.00 31.43 H new ATOM 0 HG3 GLU A 10 3.823 5.492 -0.091 1.00 31.43 H new ATOM 143 N CYS A 11 8.075 4.148 -0.157 1.00 34.43 N ATOM 144 CA CYS A 11 8.635 2.910 0.372 1.00 43.11 C ATOM 145 C CYS A 11 9.931 3.181 1.132 1.00 72.23 C ATOM 146 O CYS A 11 10.309 2.422 2.024 1.00 24.01 O ATOM 147 CB CYS A 11 8.895 1.917 -0.763 1.00 13.40 C ATOM 148 SG CYS A 11 8.617 0.176 -0.306 1.00 4.05 S ATOM 0 H CYS A 11 7.992 4.173 -1.173 1.00 34.43 H new ATOM 0 HA CYS A 11 7.911 2.479 1.064 1.00 43.11 H new ATOM 0 HB2 CYS A 11 8.250 2.168 -1.605 1.00 13.40 H new ATOM 0 HB3 CYS A 11 9.924 2.032 -1.104 1.00 13.40 H new ATOM 0 HG CYS A 11 9.338 -0.593 -1.067 1.00 4.05 H new ATOM 153 N ASP A 12 10.605 4.267 0.771 1.00 2.13 N ATOM 154 CA ASP A 12 11.857 4.640 1.419 1.00 24.42 C ATOM 155 C ASP A 12 11.603 5.177 2.824 1.00 5.31 C ATOM 156 O ASP A 12 12.037 4.586 3.813 1.00 1.43 O ATOM 157 CB ASP A 12 12.596 5.687 0.585 1.00 64.13 C ATOM 158 CG ASP A 12 13.664 6.412 1.380 1.00 42.34 C ATOM 159 OD1 ASP A 12 13.332 7.420 2.038 1.00 75.22 O ATOM 160 OD2 ASP A 12 14.833 5.973 1.343 1.00 51.02 O ATOM 0 H ASP A 12 10.306 4.905 0.033 1.00 2.13 H new ATOM 0 HA ASP A 12 12.477 3.747 1.498 1.00 24.42 H new ATOM 0 HB2 ASP A 12 13.055 5.203 -0.277 1.00 64.13 H new ATOM 0 HB3 ASP A 12 11.879 6.412 0.199 1.00 64.13 H new ATOM 165 N ARG A 13 10.899 6.302 2.903 1.00 23.45 N ATOM 166 CA ARG A 13 10.590 6.920 4.187 1.00 52.22 C ATOM 167 C ARG A 13 9.863 5.939 5.102 1.00 22.01 C ATOM 168 O ARG A 13 9.913 6.062 6.326 1.00 3.14 O ATOM 169 CB ARG A 13 9.734 8.171 3.981 1.00 50.42 C ATOM 170 CG ARG A 13 10.530 9.386 3.533 1.00 13.50 C ATOM 171 CD ARG A 13 10.752 10.360 4.680 1.00 42.23 C ATOM 172 NE ARG A 13 11.244 9.689 5.880 1.00 44.22 N ATOM 173 CZ ARG A 13 11.163 10.210 7.099 1.00 15.20 C ATOM 174 NH1 ARG A 13 10.610 11.402 7.278 1.00 2.15 N ATOM 175 NH2 ARG A 13 11.633 9.538 8.142 1.00 42.31 N ATOM 0 H ARG A 13 10.532 6.803 2.094 1.00 23.45 H new ATOM 0 HA ARG A 13 11.530 7.204 4.661 1.00 52.22 H new ATOM 0 HB2 ARG A 13 8.965 7.957 3.239 1.00 50.42 H new ATOM 0 HB3 ARG A 13 9.220 8.407 4.913 1.00 50.42 H new ATOM 0 HG2 ARG A 13 11.493 9.065 3.135 1.00 13.50 H new ATOM 0 HG3 ARG A 13 10.002 9.890 2.723 1.00 13.50 H new ATOM 0 HD2 ARG A 13 11.466 11.124 4.373 1.00 42.23 H new ATOM 0 HD3 ARG A 13 9.817 10.871 4.908 1.00 42.23 H new ATOM 0 HE ARG A 13 11.673 8.770 5.776 1.00 44.22 H new ATOM 0 HH11 ARG A 13 10.246 11.920 6.479 1.00 2.15 H new ATOM 0 HH12 ARG A 13 10.549 11.800 8.215 1.00 2.15 H new ATOM 0 HH21 ARG A 13 12.057 8.620 8.008 1.00 42.31 H new ATOM 0 HH22 ARG A 13 11.570 9.939 9.078 1.00 42.31 H new ATOM 189 N HIS A 14 9.188 4.965 4.500 1.00 13.21 N ATOM 190 CA HIS A 14 8.451 3.963 5.261 1.00 74.50 C ATOM 191 C HIS A 14 9.391 3.159 6.154 1.00 32.04 C ATOM 192 O HIS A 14 9.061 2.847 7.299 1.00 74.52 O ATOM 193 CB HIS A 14 7.700 3.024 4.315 1.00 25.14 C ATOM 194 CG HIS A 14 6.971 1.922 5.020 1.00 73.12 C ATOM 195 ND1 HIS A 14 5.765 2.108 5.662 1.00 0.35 N ATOM 196 CD2 HIS A 14 7.282 0.614 5.179 1.00 52.22 C ATOM 197 CE1 HIS A 14 5.367 0.963 6.188 1.00 40.42 C ATOM 198 NE2 HIS A 14 6.270 0.041 5.908 1.00 34.51 N ATOM 0 H HIS A 14 9.136 4.848 3.488 1.00 13.21 H new ATOM 0 HA HIS A 14 7.731 4.481 5.895 1.00 74.50 H new ATOM 0 HB2 HIS A 14 6.987 3.605 3.730 1.00 25.14 H new ATOM 0 HB3 HIS A 14 8.409 2.588 3.611 1.00 25.14 H new ATOM 0 HD2 HIS A 14 8.162 0.114 4.802 1.00 52.22 H new ATOM 0 HE1 HIS A 14 4.458 0.808 6.751 1.00 40.42 H new ATOM 0 HE2 HIS A 14 6.223 -0.939 6.188 1.00 34.51 H new ATOM 206 N CYS A 15 10.563 2.827 5.624 1.00 20.32 N ATOM 207 CA CYS A 15 11.551 2.059 6.372 1.00 30.40 C ATOM 208 C CYS A 15 12.495 2.983 7.135 1.00 11.32 C ATOM 209 O CYS A 15 13.028 2.617 8.183 1.00 15.40 O ATOM 210 CB CYS A 15 12.352 1.161 5.427 1.00 42.23 C ATOM 211 SG CYS A 15 12.397 -0.591 5.924 1.00 1.43 S ATOM 0 H CYS A 15 10.852 3.078 4.679 1.00 20.32 H new ATOM 0 HA CYS A 15 11.020 1.436 7.092 1.00 30.40 H new ATOM 0 HB2 CYS A 15 11.925 1.233 4.427 1.00 42.23 H new ATOM 0 HB3 CYS A 15 13.374 1.536 5.366 1.00 42.23 H new ATOM 216 N VAL A 16 12.697 4.184 6.602 1.00 2.21 N ATOM 217 CA VAL A 16 13.575 5.162 7.233 1.00 43.52 C ATOM 218 C VAL A 16 13.120 5.474 8.654 1.00 21.21 C ATOM 219 O VAL A 16 13.910 5.921 9.486 1.00 53.23 O ATOM 220 CB VAL A 16 13.629 6.472 6.424 1.00 12.21 C ATOM 221 CG1 VAL A 16 14.502 7.499 7.128 1.00 4.30 C ATOM 222 CG2 VAL A 16 14.134 6.207 5.014 1.00 23.00 C ATOM 0 H VAL A 16 12.265 4.503 5.735 1.00 2.21 H new ATOM 0 HA VAL A 16 14.571 4.720 7.263 1.00 43.52 H new ATOM 0 HB VAL A 16 12.619 6.877 6.353 1.00 12.21 H new ATOM 0 HG11 VAL A 16 14.528 8.418 6.542 1.00 4.30 H new ATOM 0 HG12 VAL A 16 14.091 7.710 8.115 1.00 4.30 H new ATOM 0 HG13 VAL A 16 15.513 7.106 7.232 1.00 4.30 H new ATOM 0 HG21 VAL A 16 14.166 7.143 4.457 1.00 23.00 H new ATOM 0 HG22 VAL A 16 15.135 5.778 5.061 1.00 23.00 H new ATOM 0 HG23 VAL A 16 13.464 5.509 4.513 1.00 23.00 H new ATOM 232 N SER A 17 11.841 5.234 8.926 1.00 24.41 N ATOM 233 CA SER A 17 11.279 5.491 10.247 1.00 43.43 C ATOM 234 C SER A 17 11.522 4.309 11.180 1.00 15.44 C ATOM 235 O SER A 17 11.790 4.486 12.369 1.00 43.32 O ATOM 236 CB SER A 17 9.779 5.772 10.140 1.00 43.43 C ATOM 237 OG SER A 17 9.363 6.701 11.126 1.00 72.11 O ATOM 0 H SER A 17 11.175 4.862 8.249 1.00 24.41 H new ATOM 0 HA SER A 17 11.777 6.367 10.663 1.00 43.43 H new ATOM 0 HB2 SER A 17 9.549 6.162 9.148 1.00 43.43 H new ATOM 0 HB3 SER A 17 9.222 4.842 10.254 1.00 43.43 H new ATOM 0 HG SER A 17 8.401 6.865 11.036 1.00 72.11 H new ATOM 243 N LYS A 18 11.424 3.102 10.634 1.00 43.22 N ATOM 244 CA LYS A 18 11.634 1.889 11.415 1.00 75.01 C ATOM 245 C LYS A 18 13.058 1.830 11.957 1.00 61.43 C ATOM 246 O LYS A 18 13.281 1.437 13.101 1.00 5.31 O ATOM 247 CB LYS A 18 11.350 0.652 10.560 1.00 72.12 C ATOM 248 CG LYS A 18 9.892 0.226 10.571 1.00 52.44 C ATOM 249 CD LYS A 18 9.122 0.846 9.416 1.00 34.44 C ATOM 250 CE LYS A 18 8.134 -0.141 8.813 1.00 53.23 C ATOM 251 NZ LYS A 18 6.782 -0.018 9.426 1.00 23.21 N ATOM 0 H LYS A 18 11.200 2.938 9.653 1.00 43.22 H new ATOM 0 HA LYS A 18 10.944 1.906 12.259 1.00 75.01 H new ATOM 0 HB2 LYS A 18 11.653 0.854 9.533 1.00 72.12 H new ATOM 0 HB3 LYS A 18 11.964 -0.175 10.917 1.00 72.12 H new ATOM 0 HG2 LYS A 18 9.829 -0.860 10.510 1.00 52.44 H new ATOM 0 HG3 LYS A 18 9.433 0.520 11.515 1.00 52.44 H new ATOM 0 HD2 LYS A 18 8.588 1.730 9.766 1.00 34.44 H new ATOM 0 HD3 LYS A 18 9.821 1.179 8.648 1.00 34.44 H new ATOM 0 HE2 LYS A 18 8.062 0.028 7.739 1.00 53.23 H new ATOM 0 HE3 LYS A 18 8.505 -1.157 8.952 1.00 53.23 H new ATOM 0 HZ1 LYS A 18 6.138 -0.707 8.988 1.00 23.21 H new ATOM 0 HZ2 LYS A 18 6.846 -0.204 10.447 1.00 23.21 H new ATOM 0 HZ3 LYS A 18 6.417 0.943 9.271 1.00 23.21 H new ATOM 265 N GLY A 19 14.019 2.223 11.127 1.00 43.25 N ATOM 266 CA GLY A 19 15.410 2.208 11.541 1.00 11.13 C ATOM 267 C GLY A 19 16.354 1.902 10.395 1.00 15.31 C ATOM 268 O GLY A 19 17.482 2.393 10.363 1.00 2.21 O ATOM 0 H GLY A 19 13.859 2.552 10.175 1.00 43.25 H new ATOM 0 HA2 GLY A 19 15.668 3.176 11.971 1.00 11.13 H new ATOM 0 HA3 GLY A 19 15.544 1.464 12.326 1.00 11.13 H new ATOM 272 N TYR A 20 15.892 1.088 9.453 1.00 62.05 N ATOM 273 CA TYR A 20 16.705 0.714 8.301 1.00 33.31 C ATOM 274 C TYR A 20 17.065 1.939 7.467 1.00 11.31 C ATOM 275 O TYR A 20 16.472 3.008 7.622 1.00 25.24 O ATOM 276 CB TYR A 20 15.962 -0.305 7.436 1.00 74.43 C ATOM 277 CG TYR A 20 15.448 -1.498 8.211 1.00 53.43 C ATOM 278 CD1 TYR A 20 16.266 -2.592 8.464 1.00 55.13 C ATOM 279 CD2 TYR A 20 14.144 -1.529 8.691 1.00 61.21 C ATOM 280 CE1 TYR A 20 15.800 -3.683 9.171 1.00 72.44 C ATOM 281 CE2 TYR A 20 13.670 -2.616 9.400 1.00 23.01 C ATOM 282 CZ TYR A 20 14.502 -3.691 9.637 1.00 53.21 C ATOM 283 OH TYR A 20 14.034 -4.776 10.343 1.00 44.33 O ATOM 0 H TYR A 20 14.960 0.674 9.464 1.00 62.05 H new ATOM 0 HA TYR A 20 17.627 0.265 8.670 1.00 33.31 H new ATOM 0 HB2 TYR A 20 15.122 0.189 6.948 1.00 74.43 H new ATOM 0 HB3 TYR A 20 16.629 -0.654 6.648 1.00 74.43 H new ATOM 0 HD1 TYR A 20 17.283 -2.589 8.102 1.00 55.13 H new ATOM 0 HD2 TYR A 20 13.490 -0.689 8.507 1.00 61.21 H new ATOM 0 HE1 TYR A 20 16.449 -4.526 9.358 1.00 72.44 H new ATOM 0 HE2 TYR A 20 12.654 -2.624 9.767 1.00 23.01 H new ATOM 0 HH TYR A 20 13.101 -4.621 10.600 1.00 44.33 H new ATOM 293 N THR A 21 18.042 1.777 6.580 1.00 55.03 N ATOM 294 CA THR A 21 18.483 2.868 5.720 1.00 13.45 C ATOM 295 C THR A 21 17.335 3.394 4.866 1.00 12.24 C ATOM 296 O THR A 21 17.306 4.569 4.503 1.00 12.45 O ATOM 297 CB THR A 21 19.634 2.427 4.797 1.00 32.53 C ATOM 298 OG1 THR A 21 20.193 3.565 4.132 1.00 31.31 O ATOM 299 CG2 THR A 21 19.145 1.420 3.767 1.00 61.13 C ATOM 0 H THR A 21 18.543 0.900 6.439 1.00 55.03 H new ATOM 0 HA THR A 21 18.838 3.663 6.376 1.00 13.45 H new ATOM 0 HB THR A 21 20.401 1.953 5.410 1.00 32.53 H new ATOM 0 HG1 THR A 21 20.925 3.276 3.548 1.00 31.31 H new ATOM 0 HG21 THR A 21 19.975 1.123 3.126 1.00 61.13 H new ATOM 0 HG22 THR A 21 18.748 0.542 4.277 1.00 61.13 H new ATOM 0 HG23 THR A 21 18.361 1.872 3.159 1.00 61.13 H new ATOM 307 N GLY A 22 16.389 2.516 4.549 1.00 74.43 N ATOM 308 CA GLY A 22 15.251 2.911 3.740 1.00 54.03 C ATOM 309 C GLY A 22 14.725 1.776 2.884 1.00 63.34 C ATOM 310 O GLY A 22 15.480 0.892 2.481 1.00 24.31 O ATOM 0 H GLY A 22 16.390 1.538 4.838 1.00 74.43 H new ATOM 0 HA2 GLY A 22 14.454 3.270 4.391 1.00 54.03 H new ATOM 0 HA3 GLY A 22 15.538 3.744 3.098 1.00 54.03 H new ATOM 314 N GLY A 23 13.425 1.798 2.605 1.00 2.55 N ATOM 315 CA GLY A 23 12.822 0.757 1.795 1.00 73.10 C ATOM 316 C GLY A 23 12.807 1.106 0.320 1.00 73.41 C ATOM 317 O GLY A 23 12.205 2.100 -0.084 1.00 32.45 O ATOM 0 H GLY A 23 12.779 2.519 2.926 1.00 2.55 H new ATOM 0 HA2 GLY A 23 13.370 -0.174 1.939 1.00 73.10 H new ATOM 0 HA3 GLY A 23 11.801 0.582 2.134 1.00 73.10 H new ATOM 321 N ASN A 24 13.473 0.286 -0.487 1.00 72.01 N ATOM 322 CA ASN A 24 13.536 0.514 -1.926 1.00 55.41 C ATOM 323 C ASN A 24 13.001 -0.692 -2.692 1.00 43.12 C ATOM 324 O ASN A 24 13.112 -1.830 -2.235 1.00 73.14 O ATOM 325 CB ASN A 24 14.975 0.808 -2.355 1.00 13.35 C ATOM 326 CG ASN A 24 15.781 1.471 -1.255 1.00 3.51 C ATOM 327 OD1 ASN A 24 15.249 2.555 -0.702 1.00 22.42 O flip ATOM 328 ND2 ASN A 24 16.870 1.015 -0.907 1.00 53.00 N flip ATOM 0 H ASN A 24 13.976 -0.542 -0.169 1.00 72.01 H new ATOM 0 HA ASN A 24 12.911 1.376 -2.159 1.00 55.41 H new ATOM 0 HB2 ASN A 24 15.461 -0.122 -2.648 1.00 13.35 H new ATOM 0 HB3 ASN A 24 14.965 1.453 -3.234 1.00 13.35 H new ATOM 0 HD21 ASN A 24 17.241 0.179 -1.359 1.00 53.00 H new ATOM 0 HD22 ASN A 24 17.401 1.473 -0.166 1.00 53.00 H new ATOM 335 N CYS A 25 12.422 -0.435 -3.860 1.00 42.03 N ATOM 336 CA CYS A 25 11.870 -1.498 -4.691 1.00 65.32 C ATOM 337 C CYS A 25 12.815 -1.836 -5.841 1.00 25.02 C ATOM 338 O CYS A 25 13.574 -0.985 -6.305 1.00 4.24 O ATOM 339 CB CYS A 25 10.505 -1.086 -5.244 1.00 13.34 C ATOM 340 SG CYS A 25 9.380 -0.381 -3.996 1.00 31.32 S ATOM 0 H CYS A 25 12.323 0.501 -4.253 1.00 42.03 H new ATOM 0 HA CYS A 25 11.750 -2.385 -4.069 1.00 65.32 H new ATOM 0 HB2 CYS A 25 10.652 -0.355 -6.039 1.00 13.34 H new ATOM 0 HB3 CYS A 25 10.030 -1.957 -5.696 1.00 13.34 H new ATOM 345 N ARG A 26 12.763 -3.084 -6.296 1.00 12.35 N ATOM 346 CA ARG A 26 13.614 -3.535 -7.390 1.00 1.42 C ATOM 347 C ARG A 26 12.959 -4.683 -8.151 1.00 34.21 C ATOM 348 O ARG A 26 11.915 -5.194 -7.746 1.00 62.20 O ATOM 349 CB ARG A 26 14.978 -3.976 -6.855 1.00 12.41 C ATOM 350 CG ARG A 26 15.857 -2.821 -6.404 1.00 24.15 C ATOM 351 CD ARG A 26 16.158 -1.869 -7.550 1.00 44.32 C ATOM 352 NE ARG A 26 17.135 -0.851 -7.174 1.00 4.41 N ATOM 353 CZ ARG A 26 18.447 -1.061 -7.158 1.00 50.23 C ATOM 354 NH1 ARG A 26 18.936 -2.246 -7.497 1.00 12.15 N ATOM 355 NH2 ARG A 26 19.272 -0.084 -6.804 1.00 65.13 N ATOM 0 H ARG A 26 12.140 -3.801 -5.923 1.00 12.35 H new ATOM 0 HA ARG A 26 13.753 -2.700 -8.076 1.00 1.42 H new ATOM 0 HB2 ARG A 26 14.828 -4.656 -6.017 1.00 12.41 H new ATOM 0 HB3 ARG A 26 15.499 -4.537 -7.631 1.00 12.41 H new ATOM 0 HG2 ARG A 26 15.361 -2.278 -5.599 1.00 24.15 H new ATOM 0 HG3 ARG A 26 16.791 -3.210 -5.998 1.00 24.15 H new ATOM 0 HD2 ARG A 26 16.534 -2.435 -8.402 1.00 44.32 H new ATOM 0 HD3 ARG A 26 15.236 -1.385 -7.871 1.00 44.32 H new ATOM 0 HE ARG A 26 16.791 0.072 -6.909 1.00 4.41 H new ATOM 0 HH11 ARG A 26 18.305 -2.999 -7.771 1.00 12.15 H new ATOM 0 HH12 ARG A 26 19.943 -2.405 -7.484 1.00 12.15 H new ATOM 0 HH21 ARG A 26 18.899 0.829 -6.544 1.00 65.13 H new ATOM 0 HH22 ARG A 26 20.279 -0.246 -6.792 1.00 65.13 H new ATOM 369 N GLY A 27 13.579 -5.084 -9.257 1.00 34.02 N ATOM 370 CA GLY A 27 13.041 -6.169 -10.057 1.00 51.41 C ATOM 371 C GLY A 27 13.559 -7.524 -9.619 1.00 71.24 C ATOM 372 O GLY A 27 14.011 -8.320 -10.443 1.00 21.24 O ATOM 0 H GLY A 27 14.444 -4.677 -9.613 1.00 34.02 H new ATOM 0 HA2 GLY A 27 11.953 -6.161 -9.990 1.00 51.41 H new ATOM 0 HA3 GLY A 27 13.298 -6.006 -11.104 1.00 51.41 H new ATOM 376 N LYS A 28 13.495 -7.788 -8.319 1.00 21.42 N ATOM 377 CA LYS A 28 13.961 -9.057 -7.771 1.00 45.34 C ATOM 378 C LYS A 28 12.928 -10.157 -7.990 1.00 53.22 C ATOM 379 O LYS A 28 13.279 -11.319 -8.193 1.00 73.54 O ATOM 380 CB LYS A 28 14.260 -8.912 -6.277 1.00 74.23 C ATOM 381 CG LYS A 28 13.121 -8.290 -5.487 1.00 43.45 C ATOM 382 CD LYS A 28 13.384 -6.822 -5.193 1.00 23.32 C ATOM 383 CE LYS A 28 14.318 -6.651 -4.005 1.00 22.14 C ATOM 384 NZ LYS A 28 15.742 -6.553 -4.428 1.00 44.21 N ATOM 0 H LYS A 28 13.125 -7.140 -7.624 1.00 21.42 H new ATOM 0 HA LYS A 28 14.877 -9.335 -8.293 1.00 45.34 H new ATOM 0 HB2 LYS A 28 14.484 -9.895 -5.863 1.00 74.23 H new ATOM 0 HB3 LYS A 28 15.154 -8.302 -6.151 1.00 74.23 H new ATOM 0 HG2 LYS A 28 12.191 -8.389 -6.047 1.00 43.45 H new ATOM 0 HG3 LYS A 28 12.988 -8.832 -4.551 1.00 43.45 H new ATOM 0 HD2 LYS A 28 13.820 -6.346 -6.071 1.00 23.32 H new ATOM 0 HD3 LYS A 28 12.440 -6.315 -4.991 1.00 23.32 H new ATOM 0 HE2 LYS A 28 14.041 -5.754 -3.452 1.00 22.14 H new ATOM 0 HE3 LYS A 28 14.199 -7.494 -3.325 1.00 22.14 H new ATOM 0 HZ1 LYS A 28 16.261 -7.390 -4.095 1.00 44.21 H new ATOM 0 HZ2 LYS A 28 15.793 -6.503 -5.466 1.00 44.21 H new ATOM 0 HZ3 LYS A 28 16.167 -5.697 -4.019 1.00 44.21 H new ATOM 398 N ILE A 29 11.654 -9.782 -7.949 1.00 13.15 N ATOM 399 CA ILE A 29 10.570 -10.737 -8.145 1.00 1.20 C ATOM 400 C ILE A 29 9.320 -10.047 -8.681 1.00 62.22 C ATOM 401 O ILE A 29 8.371 -9.795 -7.939 1.00 30.33 O ATOM 402 CB ILE A 29 10.218 -11.466 -6.835 1.00 63.30 C ATOM 403 CG1 ILE A 29 10.099 -10.465 -5.684 1.00 62.12 C ATOM 404 CG2 ILE A 29 11.267 -12.523 -6.519 1.00 53.50 C ATOM 405 CD1 ILE A 29 9.227 -10.951 -4.548 1.00 70.30 C ATOM 0 H ILE A 29 11.347 -8.824 -7.782 1.00 13.15 H new ATOM 0 HA ILE A 29 10.921 -11.467 -8.875 1.00 1.20 H new ATOM 0 HB ILE A 29 9.256 -11.962 -6.960 1.00 63.30 H new ATOM 0 HG12 ILE A 29 11.095 -10.247 -5.299 1.00 62.12 H new ATOM 0 HG13 ILE A 29 9.693 -9.529 -6.068 1.00 62.12 H new ATOM 0 HG21 ILE A 29 11.005 -13.030 -5.590 1.00 53.50 H new ATOM 0 HG22 ILE A 29 11.307 -13.250 -7.330 1.00 53.50 H new ATOM 0 HG23 ILE A 29 12.242 -12.047 -6.410 1.00 53.50 H new ATOM 0 HD11 ILE A 29 9.188 -10.191 -3.768 1.00 70.30 H new ATOM 0 HD12 ILE A 29 8.220 -11.142 -4.919 1.00 70.30 H new ATOM 0 HD13 ILE A 29 9.643 -11.871 -4.138 1.00 70.30 H new ATOM 417 N ARG A 30 9.326 -9.746 -9.976 1.00 24.04 N ATOM 418 CA ARG A 30 8.193 -9.086 -10.612 1.00 32.11 C ATOM 419 C ARG A 30 7.978 -7.692 -10.029 1.00 71.34 C ATOM 420 O ARG A 30 6.843 -7.246 -9.867 1.00 54.11 O ATOM 421 CB ARG A 30 6.925 -9.924 -10.439 1.00 14.04 C ATOM 422 CG ARG A 30 5.830 -9.586 -11.438 1.00 23.31 C ATOM 423 CD ARG A 30 4.475 -9.463 -10.759 1.00 71.24 C ATOM 424 NE ARG A 30 3.406 -10.053 -11.561 1.00 50.20 N ATOM 425 CZ ARG A 30 2.905 -9.483 -12.651 1.00 42.34 C ATOM 426 NH1 ARG A 30 3.375 -8.315 -13.068 1.00 54.11 N ATOM 427 NH2 ARG A 30 1.933 -10.081 -13.328 1.00 21.44 N ATOM 0 H ARG A 30 10.103 -9.949 -10.605 1.00 24.04 H new ATOM 0 HA ARG A 30 8.412 -8.986 -11.675 1.00 32.11 H new ATOM 0 HB2 ARG A 30 7.181 -10.979 -10.536 1.00 14.04 H new ATOM 0 HB3 ARG A 30 6.540 -9.781 -9.429 1.00 14.04 H new ATOM 0 HG2 ARG A 30 6.072 -8.650 -11.942 1.00 23.31 H new ATOM 0 HG3 ARG A 30 5.785 -10.359 -12.205 1.00 23.31 H new ATOM 0 HD2 ARG A 30 4.511 -9.953 -9.786 1.00 71.24 H new ATOM 0 HD3 ARG A 30 4.254 -8.411 -10.578 1.00 71.24 H new ATOM 0 HE ARG A 30 3.023 -10.952 -11.268 1.00 50.20 H new ATOM 0 HH11 ARG A 30 4.123 -7.852 -12.551 1.00 54.11 H new ATOM 0 HH12 ARG A 30 2.989 -7.879 -13.905 1.00 54.11 H new ATOM 0 HH21 ARG A 30 1.569 -10.980 -13.012 1.00 21.44 H new ATOM 0 HH22 ARG A 30 1.549 -9.642 -14.165 1.00 21.44 H new ATOM 441 N GLN A 31 9.076 -7.012 -9.717 1.00 12.52 N ATOM 442 CA GLN A 31 9.007 -5.669 -9.151 1.00 73.32 C ATOM 443 C GLN A 31 8.331 -5.689 -7.784 1.00 51.21 C ATOM 444 O GLN A 31 7.118 -5.874 -7.681 1.00 53.24 O ATOM 445 CB GLN A 31 8.249 -4.734 -10.095 1.00 12.13 C ATOM 446 CG GLN A 31 8.863 -3.347 -10.199 1.00 73.14 C ATOM 447 CD GLN A 31 8.171 -2.479 -11.232 1.00 14.15 C ATOM 448 OE1 GLN A 31 6.980 -2.188 -11.117 1.00 14.01 O ATOM 449 NE2 GLN A 31 8.915 -2.059 -12.248 1.00 23.32 N ATOM 0 H GLN A 31 10.023 -7.368 -9.846 1.00 12.52 H new ATOM 0 HA GLN A 31 10.025 -5.301 -9.027 1.00 73.32 H new ATOM 0 HB2 GLN A 31 8.215 -5.183 -11.088 1.00 12.13 H new ATOM 0 HB3 GLN A 31 7.219 -4.641 -9.752 1.00 12.13 H new ATOM 0 HG2 GLN A 31 8.813 -2.858 -9.226 1.00 73.14 H new ATOM 0 HG3 GLN A 31 9.918 -3.439 -10.455 1.00 73.14 H new ATOM 0 HE21 GLN A 31 9.898 -2.324 -12.304 1.00 23.32 H new ATOM 0 HE22 GLN A 31 8.503 -1.471 -12.973 1.00 23.32 H new ATOM 458 N THR A 32 9.124 -5.497 -6.734 1.00 70.15 N ATOM 459 CA THR A 32 8.603 -5.494 -5.373 1.00 60.24 C ATOM 460 C THR A 32 9.435 -4.593 -4.468 1.00 53.32 C ATOM 461 O THR A 32 10.511 -4.134 -4.852 1.00 1.43 O ATOM 462 CB THR A 32 8.576 -6.915 -4.779 1.00 62.11 C ATOM 463 OG1 THR A 32 7.863 -6.913 -3.537 1.00 63.32 O ATOM 464 CG2 THR A 32 9.988 -7.436 -4.558 1.00 63.03 C ATOM 0 H THR A 32 10.130 -5.342 -6.801 1.00 70.15 H new ATOM 0 HA THR A 32 7.584 -5.110 -5.425 1.00 60.24 H new ATOM 0 HB THR A 32 8.070 -7.572 -5.487 1.00 62.11 H new ATOM 0 HG1 THR A 32 7.849 -7.820 -3.167 1.00 63.32 H new ATOM 0 HG21 THR A 32 9.943 -8.441 -4.138 1.00 63.03 H new ATOM 0 HG22 THR A 32 10.519 -7.464 -5.510 1.00 63.03 H new ATOM 0 HG23 THR A 32 10.515 -6.777 -3.868 1.00 63.03 H new ATOM 472 N CYS A 33 8.930 -4.343 -3.265 1.00 1.14 N ATOM 473 CA CYS A 33 9.626 -3.496 -2.304 1.00 23.24 C ATOM 474 C CYS A 33 10.542 -4.327 -1.410 1.00 22.33 C ATOM 475 O CYS A 33 10.300 -5.514 -1.186 1.00 13.31 O ATOM 476 CB CYS A 33 8.619 -2.727 -1.446 1.00 62.22 C ATOM 477 SG CYS A 33 9.117 -1.016 -1.070 1.00 53.40 S ATOM 0 H CYS A 33 8.041 -4.715 -2.932 1.00 1.14 H new ATOM 0 HA CYS A 33 10.237 -2.785 -2.860 1.00 23.24 H new ATOM 0 HB2 CYS A 33 7.658 -2.710 -1.960 1.00 62.22 H new ATOM 0 HB3 CYS A 33 8.470 -3.265 -0.510 1.00 62.22 H new ATOM 0 HG CYS A 33 8.097 -0.361 -0.600 1.00 53.40 H new ATOM 482 N HIS A 34 11.595 -3.696 -0.901 1.00 5.21 N ATOM 483 CA HIS A 34 12.548 -4.376 -0.030 1.00 73.24 C ATOM 484 C HIS A 34 13.346 -3.370 0.793 1.00 62.01 C ATOM 485 O HIS A 34 13.771 -2.333 0.283 1.00 11.31 O ATOM 486 CB HIS A 34 13.497 -5.244 -0.857 1.00 40.12 C ATOM 487 CG HIS A 34 14.108 -6.370 -0.081 1.00 43.25 C ATOM 488 ND1 HIS A 34 14.925 -6.174 1.012 1.00 31.13 N ATOM 489 CD2 HIS A 34 14.017 -7.710 -0.246 1.00 33.33 C ATOM 490 CE1 HIS A 34 15.311 -7.345 1.486 1.00 34.32 C ATOM 491 NE2 HIS A 34 14.773 -8.294 0.741 1.00 51.01 N ATOM 0 H HIS A 34 11.810 -2.715 -1.076 1.00 5.21 H new ATOM 0 HA HIS A 34 11.987 -5.014 0.653 1.00 73.24 H new ATOM 0 HB2 HIS A 34 12.953 -5.653 -1.708 1.00 40.12 H new ATOM 0 HB3 HIS A 34 14.293 -4.617 -1.259 1.00 40.12 H new ATOM 0 HD1 HIS A 34 15.190 -5.266 1.395 1.00 31.13 H new ATOM 0 HD2 HIS A 34 13.455 -8.224 -1.011 1.00 33.33 H new ATOM 0 HE1 HIS A 34 15.957 -7.500 2.338 1.00 34.32 H new ATOM 499 N CYS A 35 13.546 -3.683 2.069 1.00 42.12 N ATOM 500 CA CYS A 35 14.292 -2.807 2.964 1.00 42.53 C ATOM 501 C CYS A 35 15.729 -3.293 3.128 1.00 44.43 C ATOM 502 O CYS A 35 15.993 -4.495 3.129 1.00 32.31 O ATOM 503 CB CYS A 35 13.607 -2.735 4.330 1.00 62.41 C ATOM 504 SG CYS A 35 12.205 -1.574 4.399 1.00 5.02 S ATOM 0 H CYS A 35 13.201 -4.538 2.506 1.00 42.12 H new ATOM 0 HA CYS A 35 14.312 -1.811 2.523 1.00 42.53 H new ATOM 0 HB2 CYS A 35 13.254 -3.730 4.600 1.00 62.41 H new ATOM 0 HB3 CYS A 35 14.343 -2.443 5.079 1.00 62.41 H new ATOM 509 N TYR A 36 16.655 -2.350 3.266 1.00 14.50 N ATOM 510 CA TYR A 36 18.065 -2.681 3.429 1.00 42.33 C ATOM 511 C TYR A 36 18.541 -2.358 4.842 1.00 42.23 C ATOM 512 O TYR A 36 19.691 -2.615 5.194 1.00 61.14 O ATOM 513 CB TYR A 36 18.911 -1.918 2.407 1.00 33.41 C ATOM 514 CG TYR A 36 18.539 -2.214 0.972 1.00 74.33 C ATOM 515 CD1 TYR A 36 17.406 -1.651 0.397 1.00 11.30 C ATOM 516 CD2 TYR A 36 19.319 -3.058 0.191 1.00 53.24 C ATOM 517 CE1 TYR A 36 17.061 -1.919 -0.914 1.00 4.42 C ATOM 518 CE2 TYR A 36 18.983 -3.330 -1.121 1.00 72.13 C ATOM 519 CZ TYR A 36 17.853 -2.758 -1.669 1.00 22.41 C ATOM 520 OH TYR A 36 17.514 -3.028 -2.975 1.00 64.30 O ATOM 0 H TYR A 36 16.454 -1.350 3.268 1.00 14.50 H new ATOM 0 HA TYR A 36 18.182 -3.752 3.262 1.00 42.33 H new ATOM 0 HB2 TYR A 36 18.806 -0.848 2.587 1.00 33.41 H new ATOM 0 HB3 TYR A 36 19.961 -2.166 2.560 1.00 33.41 H new ATOM 0 HD1 TYR A 36 16.784 -0.992 0.985 1.00 11.30 H new ATOM 0 HD2 TYR A 36 20.203 -3.509 0.617 1.00 53.24 H new ATOM 0 HE1 TYR A 36 16.176 -1.474 -1.345 1.00 4.42 H new ATOM 0 HE2 TYR A 36 19.601 -3.987 -1.715 1.00 72.13 H new ATOM 0 HH TYR A 36 18.176 -3.635 -3.366 1.00 64.30 H new