USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 222 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 32 TYR OH : rot -143:sc= 1.31 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.0263 K(o=1.3,f=-0.95) USER MOD Single : A 2 GLN : amide:sc= -1.44! C(o=-1.4!,f=-7!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc=-0.00681 X(o=-0.0068,f=0) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0553 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -13:sc= 0.806 USER MOD Single : A 24 THR OG1 : rot 23:sc= 1.27 USER MOD Single : A 26 GLN : amide:sc= 0.449 K(o=0.45,f=-1.1) USER MOD Single : A 29 ASN : amide:sc= -0.375 X(o=-0.37,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -10:sc= -0.0546 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -1.242 5.416 5.759 1.00 0.00 N ATOM 18 CA GLN A 2 0.026 4.913 5.310 1.00 0.00 C ATOM 19 C GLN A 2 0.729 5.966 4.472 1.00 0.00 C ATOM 20 O GLN A 2 0.156 6.514 3.537 1.00 0.00 O ATOM 21 CB GLN A 2 -0.191 3.621 4.527 1.00 0.00 C ATOM 22 CG GLN A 2 1.020 2.700 4.418 1.00 0.00 C ATOM 23 CD GLN A 2 1.551 2.230 5.777 1.00 0.00 C ATOM 24 OE1 GLN A 2 1.522 2.954 6.772 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.939 1.000 5.852 1.00 0.00 N ATOM 0 HA GLN A 2 0.664 4.689 6.165 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -1.004 3.067 4.995 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.519 3.879 3.520 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.752 1.829 3.820 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.816 3.220 3.885 1.00 0.00 H new ATOM 0 HE21 GLN A 2 1.955 0.418 5.014 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.229 0.611 6.749 1.00 0.00 H new ATOM 34 N SER A 3 1.929 6.283 4.837 1.00 0.00 N ATOM 35 CA SER A 3 2.675 7.302 4.157 1.00 0.00 C ATOM 36 C SER A 3 3.540 6.704 3.040 1.00 0.00 C ATOM 37 O SER A 3 3.512 5.483 2.790 1.00 0.00 O ATOM 38 CB SER A 3 3.547 8.043 5.165 1.00 0.00 C ATOM 39 OG SER A 3 4.497 7.128 5.784 1.00 0.00 O ATOM 0 H SER A 3 2.423 5.845 5.614 1.00 0.00 H new ATOM 0 HA SER A 3 1.976 7.999 3.695 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.082 8.851 4.667 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.920 8.500 5.931 1.00 0.00 H new ATOM 0 HG SER A 3 5.051 7.618 6.427 1.00 0.00 H new ATOM 44 N HIS A 4 4.297 7.567 2.378 1.00 0.00 N ATOM 45 CA HIS A 4 5.205 7.195 1.309 1.00 0.00 C ATOM 46 C HIS A 4 6.173 6.109 1.774 1.00 0.00 C ATOM 47 O HIS A 4 6.671 6.166 2.896 1.00 0.00 O ATOM 48 CB HIS A 4 5.994 8.434 0.850 1.00 0.00 C ATOM 49 CG HIS A 4 6.921 8.197 -0.303 1.00 0.00 C ATOM 50 ND1 HIS A 4 8.281 8.153 -0.175 1.00 0.00 N ATOM 51 CD2 HIS A 4 6.666 7.998 -1.613 1.00 0.00 C ATOM 52 CE1 HIS A 4 8.826 7.934 -1.347 1.00 0.00 C ATOM 53 NE2 HIS A 4 7.868 7.836 -2.242 1.00 0.00 N ATOM 0 H HIS A 4 4.295 8.568 2.576 1.00 0.00 H new ATOM 0 HA HIS A 4 4.621 6.802 0.476 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.287 9.216 0.574 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.574 8.811 1.693 1.00 0.00 H new ATOM 0 HD2 HIS A 4 5.692 7.972 -2.078 1.00 0.00 H new ATOM 0 HE1 HIS A 4 9.884 7.848 -1.544 1.00 0.00 H new ATOM 0 HE2 HIS A 4 8.000 7.667 -3.239 1.00 0.00 H new ATOM 62 N ALA A 5 6.378 5.112 0.905 1.00 0.00 N ATOM 63 CA ALA A 5 7.305 3.982 1.122 1.00 0.00 C ATOM 64 C ALA A 5 6.752 2.943 2.104 1.00 0.00 C ATOM 65 O ALA A 5 7.423 1.963 2.431 1.00 0.00 O ATOM 66 CB ALA A 5 8.719 4.442 1.509 1.00 0.00 C ATOM 0 H ALA A 5 5.895 5.062 0.008 1.00 0.00 H new ATOM 0 HA ALA A 5 7.393 3.482 0.157 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.357 3.571 1.656 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.130 5.063 0.713 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.674 5.019 2.433 1.00 0.00 H new ATOM 72 N GLY A 6 5.534 3.146 2.556 1.00 0.00 N ATOM 73 CA GLY A 6 4.905 2.178 3.412 1.00 0.00 C ATOM 74 C GLY A 6 4.077 1.214 2.598 1.00 0.00 C ATOM 75 O GLY A 6 3.651 1.552 1.473 1.00 0.00 O ATOM 0 H GLY A 6 4.967 3.967 2.345 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.664 1.632 3.973 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.273 2.685 4.141 1.00 0.00 H new ATOM 79 N GLN A 7 3.864 0.019 3.121 1.00 0.00 N ATOM 80 CA GLN A 7 3.047 -0.966 2.445 1.00 0.00 C ATOM 81 C GLN A 7 1.595 -0.662 2.722 1.00 0.00 C ATOM 82 O GLN A 7 1.143 -0.793 3.847 1.00 0.00 O ATOM 83 CB GLN A 7 3.402 -2.399 2.883 1.00 0.00 C ATOM 84 CG GLN A 7 2.538 -3.491 2.234 1.00 0.00 C ATOM 85 CD GLN A 7 2.954 -4.901 2.634 1.00 0.00 C ATOM 86 OE1 GLN A 7 4.123 -5.171 2.903 1.00 0.00 O ATOM 87 NE2 GLN A 7 2.018 -5.809 2.668 1.00 0.00 N ATOM 0 H GLN A 7 4.248 -0.290 4.014 1.00 0.00 H new ATOM 0 HA GLN A 7 3.239 -0.910 1.373 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.448 -2.591 2.645 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.304 -2.470 3.966 1.00 0.00 H new ATOM 0 HG2 GLN A 7 1.496 -3.334 2.512 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.597 -3.395 1.150 1.00 0.00 H new ATOM 0 HE21 GLN A 7 1.056 -5.558 2.440 1.00 0.00 H new ATOM 0 HE22 GLN A 7 2.248 -6.770 2.922 1.00 0.00 H new ATOM 96 N CYS A 8 0.896 -0.222 1.718 1.00 0.00 N ATOM 97 CA CYS A 8 -0.491 0.153 1.870 1.00 0.00 C ATOM 98 C CYS A 8 -1.395 -1.044 1.885 1.00 0.00 C ATOM 99 O CYS A 8 -2.278 -1.123 2.697 1.00 0.00 O ATOM 100 CB CYS A 8 -0.909 1.155 0.800 1.00 0.00 C ATOM 101 SG CYS A 8 -0.488 0.636 -0.905 1.00 0.00 S ATOM 0 H CYS A 8 1.263 -0.111 0.773 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.592 0.640 2.840 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.985 1.315 0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.432 2.113 1.006 1.00 0.00 H new ATOM 106 N GLY A 9 -1.177 -1.994 1.012 1.00 0.00 N ATOM 107 CA GLY A 9 -2.039 -3.122 1.053 1.00 0.00 C ATOM 108 C GLY A 9 -2.117 -3.885 -0.208 1.00 0.00 C ATOM 109 O GLY A 9 -2.581 -3.374 -1.230 1.00 0.00 O ATOM 0 H GLY A 9 -0.445 -2.004 0.301 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.703 -3.790 1.846 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.041 -2.787 1.322 1.00 0.00 H new ATOM 113 N GLY A 10 -1.672 -5.093 -0.155 1.00 0.00 N ATOM 114 CA GLY A 10 -1.798 -5.967 -1.264 1.00 0.00 C ATOM 115 C GLY A 10 -2.944 -6.905 -1.000 1.00 0.00 C ATOM 116 O GLY A 10 -3.890 -6.532 -0.293 1.00 0.00 O ATOM 0 H GLY A 10 -1.211 -5.500 0.659 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.976 -5.399 -2.177 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.875 -6.528 -1.412 1.00 0.00 H new ATOM 120 N ILE A 11 -2.878 -8.090 -1.522 1.00 0.00 N ATOM 121 CA ILE A 11 -3.918 -9.075 -1.297 1.00 0.00 C ATOM 122 C ILE A 11 -3.871 -9.607 0.146 1.00 0.00 C ATOM 123 O ILE A 11 -2.891 -10.253 0.554 1.00 0.00 O ATOM 124 CB ILE A 11 -3.805 -10.253 -2.310 1.00 0.00 C ATOM 125 CG1 ILE A 11 -3.980 -9.732 -3.749 1.00 0.00 C ATOM 126 CG2 ILE A 11 -4.834 -11.350 -2.002 1.00 0.00 C ATOM 127 CD1 ILE A 11 -3.777 -10.786 -4.824 1.00 0.00 C ATOM 0 H ILE A 11 -2.112 -8.411 -2.114 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.877 -8.581 -1.452 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.813 -10.693 -2.213 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.981 -9.313 -3.852 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.275 -8.918 -3.917 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.731 -12.159 -2.725 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.663 -11.738 -0.998 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.839 -10.934 -2.064 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.918 -10.336 -5.806 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.767 -11.190 -4.752 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.500 -11.590 -4.686 1.00 0.00 H new ATOM 139 N GLY A 12 -4.902 -9.287 0.912 1.00 0.00 N ATOM 140 CA GLY A 12 -5.041 -9.817 2.253 1.00 0.00 C ATOM 141 C GLY A 12 -4.446 -8.926 3.321 1.00 0.00 C ATOM 142 O GLY A 12 -3.994 -9.414 4.360 1.00 0.00 O ATOM 0 H GLY A 12 -5.655 -8.661 0.624 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.099 -9.969 2.467 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.562 -10.795 2.300 1.00 0.00 H new ATOM 146 N TYR A 13 -4.442 -7.638 3.095 1.00 0.00 N ATOM 147 CA TYR A 13 -3.870 -6.712 4.064 1.00 0.00 C ATOM 148 C TYR A 13 -4.982 -5.871 4.683 1.00 0.00 C ATOM 149 O TYR A 13 -5.649 -5.112 3.985 1.00 0.00 O ATOM 150 CB TYR A 13 -2.850 -5.831 3.357 1.00 0.00 C ATOM 151 CG TYR A 13 -1.898 -5.049 4.246 1.00 0.00 C ATOM 152 CD1 TYR A 13 -0.836 -5.684 4.877 1.00 0.00 C ATOM 153 CD2 TYR A 13 -2.023 -3.679 4.398 1.00 0.00 C ATOM 154 CE1 TYR A 13 0.074 -4.973 5.638 1.00 0.00 C ATOM 155 CE2 TYR A 13 -1.126 -2.953 5.160 1.00 0.00 C ATOM 156 CZ TYR A 13 -0.070 -3.610 5.778 1.00 0.00 C ATOM 157 OH TYR A 13 0.855 -2.904 6.527 1.00 0.00 O ATOM 0 H TYR A 13 -4.823 -7.199 2.257 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.371 -7.259 4.864 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.257 -6.460 2.693 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.389 -5.123 2.728 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.719 -6.752 4.771 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.839 -3.166 3.911 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.894 -5.484 6.120 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.245 -1.886 5.273 1.00 0.00 H new ATOM 0 HH TYR A 13 0.617 -1.953 6.530 1.00 0.00 H new ATOM 167 N SER A 14 -5.177 -6.001 5.978 1.00 0.00 N ATOM 168 CA SER A 14 -6.247 -5.294 6.668 1.00 0.00 C ATOM 169 C SER A 14 -5.718 -4.082 7.446 1.00 0.00 C ATOM 170 O SER A 14 -6.442 -3.480 8.259 1.00 0.00 O ATOM 171 CB SER A 14 -6.986 -6.268 7.595 1.00 0.00 C ATOM 172 OG SER A 14 -6.079 -6.931 8.471 1.00 0.00 O ATOM 0 H SER A 14 -4.607 -6.593 6.582 1.00 0.00 H new ATOM 0 HA SER A 14 -6.945 -4.909 5.924 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.730 -5.726 8.179 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.524 -7.005 6.999 1.00 0.00 H new ATOM 0 HG SER A 14 -6.575 -7.545 9.052 1.00 0.00 H new ATOM 178 N GLY A 15 -4.472 -3.732 7.196 1.00 0.00 N ATOM 179 CA GLY A 15 -3.856 -2.600 7.859 1.00 0.00 C ATOM 180 C GLY A 15 -4.258 -1.267 7.226 1.00 0.00 C ATOM 181 O GLY A 15 -5.358 -1.153 6.668 1.00 0.00 O ATOM 0 H GLY A 15 -3.864 -4.217 6.536 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.139 -2.600 8.911 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.772 -2.705 7.821 1.00 0.00 H new ATOM 185 N PRO A 16 -3.399 -0.238 7.306 1.00 0.00 N ATOM 186 CA PRO A 16 -3.688 1.061 6.723 1.00 0.00 C ATOM 187 C PRO A 16 -3.528 1.032 5.210 1.00 0.00 C ATOM 188 O PRO A 16 -2.423 1.143 4.677 1.00 0.00 O ATOM 189 CB PRO A 16 -2.669 1.997 7.368 1.00 0.00 C ATOM 190 CG PRO A 16 -1.527 1.118 7.757 1.00 0.00 C ATOM 191 CD PRO A 16 -2.080 -0.268 7.968 1.00 0.00 C ATOM 0 HA PRO A 16 -4.715 1.378 6.903 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.350 2.773 6.672 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.092 2.502 8.237 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -0.764 1.113 6.979 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.052 1.485 8.667 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.432 -1.026 7.529 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.172 -0.503 9.028 1.00 0.00 H new ATOM 199 N THR A 17 -4.621 0.852 4.539 1.00 0.00 N ATOM 200 CA THR A 17 -4.626 0.703 3.124 1.00 0.00 C ATOM 201 C THR A 17 -4.781 2.040 2.402 1.00 0.00 C ATOM 202 O THR A 17 -4.643 2.132 1.174 1.00 0.00 O ATOM 203 CB THR A 17 -5.715 -0.303 2.733 1.00 0.00 C ATOM 204 OG1 THR A 17 -6.926 0.015 3.450 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.281 -1.713 3.106 1.00 0.00 C ATOM 0 H THR A 17 -5.546 0.804 4.967 1.00 0.00 H new ATOM 0 HA THR A 17 -3.659 0.315 2.805 1.00 0.00 H new ATOM 0 HB THR A 17 -5.883 -0.249 1.657 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.629 -0.623 3.205 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.061 -2.420 2.824 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.359 -1.961 2.580 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.111 -1.769 4.181 1.00 0.00 H new ATOM 213 N VAL A 18 -5.061 3.072 3.155 1.00 0.00 N ATOM 214 CA VAL A 18 -5.188 4.390 2.602 1.00 0.00 C ATOM 215 C VAL A 18 -3.861 5.148 2.746 1.00 0.00 C ATOM 216 O VAL A 18 -3.246 5.157 3.830 1.00 0.00 O ATOM 217 CB VAL A 18 -6.377 5.177 3.244 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.207 5.356 4.745 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.583 6.518 2.559 1.00 0.00 C ATOM 0 H VAL A 18 -5.206 3.021 4.163 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.418 4.296 1.541 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.272 4.574 3.092 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.058 5.908 5.144 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.152 4.378 5.224 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.289 5.910 4.944 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.416 7.042 3.027 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.678 7.118 2.654 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.803 6.357 1.503 1.00 0.00 H new ATOM 229 N CYS A 19 -3.413 5.736 1.668 1.00 0.00 N ATOM 230 CA CYS A 19 -2.173 6.471 1.660 1.00 0.00 C ATOM 231 C CYS A 19 -2.422 7.933 1.967 1.00 0.00 C ATOM 232 O CYS A 19 -3.549 8.420 1.835 1.00 0.00 O ATOM 233 CB CYS A 19 -1.462 6.319 0.319 1.00 0.00 C ATOM 234 SG CYS A 19 -1.079 4.589 -0.118 1.00 0.00 S ATOM 0 H CYS A 19 -3.897 5.720 0.770 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.527 6.060 2.436 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.085 6.752 -0.463 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.535 6.892 0.342 1.00 0.00 H new ATOM 239 N ALA A 20 -1.387 8.610 2.402 1.00 0.00 N ATOM 240 CA ALA A 20 -1.461 10.011 2.750 1.00 0.00 C ATOM 241 C ALA A 20 -1.429 10.895 1.502 1.00 0.00 C ATOM 242 O ALA A 20 -1.143 10.413 0.384 1.00 0.00 O ATOM 243 CB ALA A 20 -0.317 10.367 3.689 1.00 0.00 C ATOM 0 H ALA A 20 -0.461 8.202 2.526 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.409 10.192 3.256 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.376 11.424 3.949 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.389 9.765 4.595 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.634 10.167 3.196 1.00 0.00 H new ATOM 249 N SER A 21 -1.698 12.177 1.699 1.00 0.00 N ATOM 250 CA SER A 21 -1.729 13.153 0.631 1.00 0.00 C ATOM 251 C SER A 21 -0.393 13.211 -0.092 1.00 0.00 C ATOM 252 O SER A 21 0.660 13.350 0.538 1.00 0.00 O ATOM 253 CB SER A 21 -2.067 14.522 1.214 1.00 0.00 C ATOM 254 OG SER A 21 -3.319 14.479 1.902 1.00 0.00 O ATOM 0 H SER A 21 -1.903 12.569 2.618 1.00 0.00 H new ATOM 0 HA SER A 21 -2.490 12.860 -0.092 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.280 14.836 1.899 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.109 15.263 0.416 1.00 0.00 H new ATOM 0 HG SER A 21 -3.520 15.364 2.271 1.00 0.00 H new ATOM 260 N GLY A 22 -0.434 13.064 -1.394 1.00 0.00 N ATOM 261 CA GLY A 22 0.771 13.130 -2.163 1.00 0.00 C ATOM 262 C GLY A 22 1.232 11.776 -2.611 1.00 0.00 C ATOM 263 O GLY A 22 2.191 11.672 -3.374 1.00 0.00 O ATOM 0 H GLY A 22 -1.284 12.900 -1.934 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.609 13.764 -3.035 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.554 13.600 -1.568 1.00 0.00 H new ATOM 267 N THR A 23 0.562 10.733 -2.142 1.00 0.00 N ATOM 268 CA THR A 23 0.927 9.378 -2.497 1.00 0.00 C ATOM 269 C THR A 23 -0.303 8.548 -2.855 1.00 0.00 C ATOM 270 O THR A 23 -1.418 8.838 -2.394 1.00 0.00 O ATOM 271 CB THR A 23 1.711 8.672 -1.357 1.00 0.00 C ATOM 272 OG1 THR A 23 0.989 8.744 -0.115 1.00 0.00 O ATOM 273 CG2 THR A 23 3.091 9.275 -1.172 1.00 0.00 C ATOM 0 H THR A 23 -0.238 10.804 -1.514 1.00 0.00 H new ATOM 0 HA THR A 23 1.576 9.451 -3.370 1.00 0.00 H new ATOM 0 HB THR A 23 1.824 7.628 -1.648 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.257 9.391 -0.199 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.610 8.756 -0.366 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.660 9.172 -2.096 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.996 10.331 -0.921 1.00 0.00 H new ATOM 281 N THR A 24 -0.106 7.547 -3.682 1.00 0.00 N ATOM 282 CA THR A 24 -1.153 6.638 -4.060 1.00 0.00 C ATOM 283 C THR A 24 -0.729 5.206 -3.741 1.00 0.00 C ATOM 284 O THR A 24 0.461 4.913 -3.684 1.00 0.00 O ATOM 285 CB THR A 24 -1.509 6.791 -5.563 1.00 0.00 C ATOM 286 OG1 THR A 24 -0.303 6.893 -6.364 1.00 0.00 O ATOM 287 CG2 THR A 24 -2.387 8.017 -5.801 1.00 0.00 C ATOM 0 H THR A 24 0.796 7.343 -4.113 1.00 0.00 H new ATOM 0 HA THR A 24 -2.049 6.876 -3.487 1.00 0.00 H new ATOM 0 HB THR A 24 -2.065 5.903 -5.862 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.446 6.486 -5.881 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.620 8.097 -6.863 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.312 7.918 -5.233 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.857 8.913 -5.477 1.00 0.00 H new ATOM 295 N CYS A 25 -1.674 4.340 -3.512 1.00 0.00 N ATOM 296 CA CYS A 25 -1.375 2.960 -3.188 1.00 0.00 C ATOM 297 C CYS A 25 -1.119 2.203 -4.472 1.00 0.00 C ATOM 298 O CYS A 25 -2.060 1.853 -5.196 1.00 0.00 O ATOM 299 CB CYS A 25 -2.542 2.323 -2.396 1.00 0.00 C ATOM 300 SG CYS A 25 -2.271 0.587 -1.873 1.00 0.00 S ATOM 0 H CYS A 25 -2.669 4.561 -3.542 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.487 2.915 -2.558 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.732 2.928 -1.509 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.442 2.365 -3.009 1.00 0.00 H new ATOM 305 N GLN A 26 0.141 2.010 -4.799 1.00 0.00 N ATOM 306 CA GLN A 26 0.497 1.343 -6.022 1.00 0.00 C ATOM 307 C GLN A 26 0.844 -0.098 -5.744 1.00 0.00 C ATOM 308 O GLN A 26 1.728 -0.399 -4.925 1.00 0.00 O ATOM 309 CB GLN A 26 1.648 2.058 -6.735 1.00 0.00 C ATOM 310 CG GLN A 26 1.379 3.534 -6.993 1.00 0.00 C ATOM 311 CD GLN A 26 2.388 4.175 -7.923 1.00 0.00 C ATOM 312 OE1 GLN A 26 2.930 3.530 -8.821 1.00 0.00 O ATOM 313 NE2 GLN A 26 2.685 5.420 -7.699 1.00 0.00 N ATOM 0 H GLN A 26 0.934 2.308 -4.230 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.364 1.372 -6.690 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.553 1.961 -6.135 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.841 1.560 -7.685 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.382 3.645 -7.419 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.381 4.068 -6.043 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.219 5.928 -6.948 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.384 5.889 -8.275 1.00 0.00 H new ATOM 322 N VAL A 27 0.133 -0.979 -6.393 1.00 0.00 N ATOM 323 CA VAL A 27 0.318 -2.402 -6.230 1.00 0.00 C ATOM 324 C VAL A 27 1.474 -2.858 -7.104 1.00 0.00 C ATOM 325 O VAL A 27 1.366 -2.876 -8.337 1.00 0.00 O ATOM 326 CB VAL A 27 -0.976 -3.186 -6.614 1.00 0.00 C ATOM 327 CG1 VAL A 27 -0.804 -4.685 -6.398 1.00 0.00 C ATOM 328 CG2 VAL A 27 -2.176 -2.670 -5.829 1.00 0.00 C ATOM 0 H VAL A 27 -0.600 -0.730 -7.058 1.00 0.00 H new ATOM 0 HA VAL A 27 0.538 -2.607 -5.182 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.158 -3.018 -7.676 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.724 -5.200 -6.675 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.017 -5.050 -7.016 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.582 -4.878 -5.348 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.066 -3.232 -6.114 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.994 -2.795 -4.762 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.328 -1.613 -6.049 1.00 0.00 H new ATOM 338 N LEU A 28 2.583 -3.173 -6.483 1.00 0.00 N ATOM 339 CA LEU A 28 3.756 -3.617 -7.205 1.00 0.00 C ATOM 340 C LEU A 28 3.671 -5.121 -7.364 1.00 0.00 C ATOM 341 O LEU A 28 3.445 -5.634 -8.458 1.00 0.00 O ATOM 342 CB LEU A 28 5.043 -3.217 -6.456 1.00 0.00 C ATOM 343 CG LEU A 28 5.235 -1.717 -6.183 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.526 -1.471 -5.423 1.00 0.00 C ATOM 345 CD2 LEU A 28 5.226 -0.921 -7.480 1.00 0.00 C ATOM 0 H LEU A 28 2.701 -3.131 -5.471 1.00 0.00 H new ATOM 0 HA LEU A 28 3.792 -3.142 -8.185 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.061 -3.743 -5.502 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.898 -3.572 -7.032 1.00 0.00 H new ATOM 0 HG LEU A 28 4.400 -1.379 -5.569 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.643 -0.403 -5.240 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.494 -2.001 -4.471 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.369 -1.832 -6.012 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.364 0.137 -7.258 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.035 -1.265 -8.124 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.272 -1.064 -7.988 1.00 0.00 H new ATOM 357 N ASN A 29 3.835 -5.814 -6.273 1.00 0.00 N ATOM 358 CA ASN A 29 3.661 -7.247 -6.242 1.00 0.00 C ATOM 359 C ASN A 29 2.236 -7.493 -5.802 1.00 0.00 C ATOM 360 O ASN A 29 1.621 -6.582 -5.268 1.00 0.00 O ATOM 361 CB ASN A 29 4.647 -7.928 -5.267 1.00 0.00 C ATOM 362 CG ASN A 29 6.101 -7.809 -5.685 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.596 -8.615 -6.471 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.804 -6.855 -5.135 1.00 0.00 N ATOM 0 H ASN A 29 4.094 -5.405 -5.375 1.00 0.00 H new ATOM 0 HA ASN A 29 3.862 -7.672 -7.226 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.526 -7.489 -4.277 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.388 -8.983 -5.181 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.796 -6.762 -5.354 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.361 -6.204 -4.487 1.00 0.00 H new ATOM 371 N PRO A 30 1.669 -8.706 -5.973 1.00 0.00 N ATOM 372 CA PRO A 30 0.287 -8.983 -5.546 1.00 0.00 C ATOM 373 C PRO A 30 0.102 -8.782 -4.040 1.00 0.00 C ATOM 374 O PRO A 30 -0.997 -8.522 -3.557 1.00 0.00 O ATOM 375 CB PRO A 30 0.086 -10.461 -5.903 1.00 0.00 C ATOM 376 CG PRO A 30 1.090 -10.725 -6.965 1.00 0.00 C ATOM 377 CD PRO A 30 2.281 -9.890 -6.611 1.00 0.00 C ATOM 0 HA PRO A 30 -0.427 -8.313 -6.026 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.245 -11.104 -5.037 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.927 -10.650 -6.258 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.351 -11.783 -7.004 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.701 -10.456 -7.947 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.955 -10.413 -5.932 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.863 -9.620 -7.492 1.00 0.00 H new ATOM 385 N TYR A 31 1.177 -8.900 -3.299 1.00 0.00 N ATOM 386 CA TYR A 31 1.095 -8.744 -1.878 1.00 0.00 C ATOM 387 C TYR A 31 1.762 -7.456 -1.419 1.00 0.00 C ATOM 388 O TYR A 31 1.416 -6.916 -0.371 1.00 0.00 O ATOM 389 CB TYR A 31 1.694 -9.962 -1.173 1.00 0.00 C ATOM 390 CG TYR A 31 1.064 -11.259 -1.627 1.00 0.00 C ATOM 391 CD1 TYR A 31 -0.261 -11.542 -1.338 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.787 -12.186 -2.362 1.00 0.00 C ATOM 393 CE1 TYR A 31 -0.849 -12.708 -1.771 1.00 0.00 C ATOM 394 CE2 TYR A 31 1.206 -13.361 -2.795 1.00 0.00 C ATOM 395 CZ TYR A 31 -0.114 -13.615 -2.497 1.00 0.00 C ATOM 396 OH TYR A 31 -0.704 -14.780 -2.931 1.00 0.00 O ATOM 0 H TYR A 31 2.110 -9.102 -3.658 1.00 0.00 H new ATOM 0 HA TYR A 31 0.042 -8.674 -1.605 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.767 -9.997 -1.362 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.564 -9.855 -0.096 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.842 -10.836 -0.763 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.821 -11.986 -2.600 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.885 -12.910 -1.541 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.783 -14.076 -3.363 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.050 -15.312 -3.431 1.00 0.00 H new ATOM 406 N TYR A 32 2.693 -6.944 -2.193 1.00 0.00 N ATOM 407 CA TYR A 32 3.364 -5.727 -1.794 1.00 0.00 C ATOM 408 C TYR A 32 2.845 -4.554 -2.588 1.00 0.00 C ATOM 409 O TYR A 32 3.089 -4.437 -3.797 1.00 0.00 O ATOM 410 CB TYR A 32 4.886 -5.854 -1.955 1.00 0.00 C ATOM 411 CG TYR A 32 5.706 -4.716 -1.349 1.00 0.00 C ATOM 412 CD1 TYR A 32 5.979 -4.688 0.014 1.00 0.00 C ATOM 413 CD2 TYR A 32 6.241 -3.704 -2.138 1.00 0.00 C ATOM 414 CE1 TYR A 32 6.755 -3.693 0.574 1.00 0.00 C ATOM 415 CE2 TYR A 32 7.015 -2.697 -1.580 1.00 0.00 C ATOM 416 CZ TYR A 32 7.270 -2.700 -0.222 1.00 0.00 C ATOM 417 OH TYR A 32 8.071 -1.713 0.340 1.00 0.00 O ATOM 0 H TYR A 32 2.998 -7.340 -3.082 1.00 0.00 H new ATOM 0 HA TYR A 32 3.151 -5.556 -0.739 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.205 -6.792 -1.500 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.118 -5.920 -3.018 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.575 -5.462 0.649 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.051 -3.702 -3.201 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.956 -3.696 1.635 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.417 -1.913 -2.205 1.00 0.00 H new ATOM 0 HH TYR A 32 7.886 -0.854 -0.095 1.00 0.00 H new ATOM 427 N SER A 33 2.200 -3.685 -1.905 1.00 0.00 N ATOM 428 CA SER A 33 1.686 -2.481 -2.462 1.00 0.00 C ATOM 429 C SER A 33 2.286 -1.367 -1.653 1.00 0.00 C ATOM 430 O SER A 33 2.375 -1.486 -0.434 1.00 0.00 O ATOM 431 CB SER A 33 0.166 -2.488 -2.363 1.00 0.00 C ATOM 432 OG SER A 33 -0.379 -3.606 -3.033 1.00 0.00 O ATOM 0 H SER A 33 2.006 -3.791 -0.909 1.00 0.00 H new ATOM 0 HA SER A 33 1.937 -2.365 -3.516 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.134 -2.506 -1.315 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.234 -1.570 -2.794 1.00 0.00 H new ATOM 0 HG SER A 33 0.323 -4.050 -3.554 1.00 0.00 H new ATOM 438 N GLN A 34 2.710 -0.330 -2.289 1.00 0.00 N ATOM 439 CA GLN A 34 3.429 0.710 -1.613 1.00 0.00 C ATOM 440 C GLN A 34 2.866 2.076 -1.958 1.00 0.00 C ATOM 441 O GLN A 34 2.447 2.312 -3.094 1.00 0.00 O ATOM 442 CB GLN A 34 4.911 0.584 -1.984 1.00 0.00 C ATOM 443 CG GLN A 34 5.832 1.640 -1.415 1.00 0.00 C ATOM 444 CD GLN A 34 7.279 1.323 -1.706 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.954 0.681 -0.908 1.00 0.00 O ATOM 446 NE2 GLN A 34 7.746 1.714 -2.854 1.00 0.00 N ATOM 0 H GLN A 34 2.572 -0.173 -3.287 1.00 0.00 H new ATOM 0 HA GLN A 34 3.321 0.604 -0.534 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.265 -0.393 -1.655 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.996 0.605 -3.071 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.579 2.612 -1.838 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.683 1.713 -0.338 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.153 2.246 -3.491 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.705 1.488 -3.118 1.00 0.00 H new ATOM 455 N CYS A 35 2.806 2.948 -0.970 1.00 0.00 N ATOM 456 CA CYS A 35 2.342 4.298 -1.186 1.00 0.00 C ATOM 457 C CYS A 35 3.401 5.121 -1.907 1.00 0.00 C ATOM 458 O CYS A 35 4.474 5.451 -1.345 1.00 0.00 O ATOM 459 CB CYS A 35 1.930 4.970 0.119 1.00 0.00 C ATOM 460 SG CYS A 35 0.567 4.139 0.988 1.00 0.00 S ATOM 0 H CYS A 35 3.075 2.741 -0.008 1.00 0.00 H new ATOM 0 HA CYS A 35 1.455 4.243 -1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.795 5.013 0.781 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.638 5.999 -0.092 1.00 0.00 H new ATOM 465 N LEU A 36 3.116 5.393 -3.147 1.00 0.00 N ATOM 466 CA LEU A 36 3.935 6.164 -4.027 1.00 0.00 C ATOM 467 C LEU A 36 3.021 7.141 -4.705 1.00 0.00 C ATOM 468 O LEU A 36 3.130 8.325 -4.474 1.00 0.00 O ATOM 469 CB LEU A 36 4.611 5.276 -5.080 1.00 0.00 C ATOM 470 CG LEU A 36 5.602 4.227 -4.582 1.00 0.00 C ATOM 471 CD1 LEU A 36 6.069 3.366 -5.746 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.795 4.899 -3.911 1.00 0.00 C ATOM 473 OXT LEU A 36 2.086 6.699 -5.388 1.00 0.00 O ATOM 0 H LEU A 36 2.259 5.064 -3.592 1.00 0.00 H new ATOM 0 HA LEU A 36 4.728 6.663 -3.469 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.829 4.762 -5.640 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.132 5.925 -5.784 1.00 0.00 H new ATOM 0 HG LEU A 36 5.105 3.593 -3.847 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.776 2.619 -5.385 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.211 2.866 -6.196 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.555 3.995 -6.492 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.492 4.138 -3.561 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.297 5.549 -4.628 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.450 5.491 -3.064 1.00 0.00 H new