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 150:sc= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.43 K(o=-1.4,f=-3.1!) USER MOD Set 2.1: A 24 THR OG1 : rot 13:sc= 1.07 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.448 K(o=0.63,f=-0.24) USER MOD Set 3.1: A 2 GLN : amide:sc= -0.204 K(o=-0.48,f=-3.8!) USER MOD Set 3.2: A 13 TYR OH : rot 30:sc= -0.274 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -0.0551 X(o=-0.055,f=0.007) USER MOD Single : A 7 GLN : amide:sc=-0.00435 K(o=-0.0043,f=-0.9) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0333 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0422 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -29:sc= 0.69 USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 151:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -1.452 5.377 5.820 1.00 0.00 N ATOM 18 CA GLN A 2 -0.203 4.824 5.348 1.00 0.00 C ATOM 19 C GLN A 2 0.591 5.904 4.623 1.00 0.00 C ATOM 20 O GLN A 2 0.012 6.820 4.047 1.00 0.00 O ATOM 21 CB GLN A 2 -0.458 3.605 4.448 1.00 0.00 C ATOM 22 CG GLN A 2 0.791 2.788 4.154 1.00 0.00 C ATOM 23 CD GLN A 2 1.451 2.304 5.427 1.00 0.00 C ATOM 24 OE1 GLN A 2 2.314 2.984 5.994 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.069 1.152 5.879 1.00 0.00 N ATOM 0 HA GLN A 2 0.386 4.479 6.198 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -1.198 2.962 4.924 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.889 3.944 3.506 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.529 1.933 3.531 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.497 3.393 3.585 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.354 0.621 5.382 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.483 0.776 6.732 1.00 0.00 H new ATOM 34 N SER A 3 1.884 5.810 4.671 1.00 0.00 N ATOM 35 CA SER A 3 2.736 6.813 4.092 1.00 0.00 C ATOM 36 C SER A 3 3.680 6.175 3.080 1.00 0.00 C ATOM 37 O SER A 3 3.635 4.950 2.862 1.00 0.00 O ATOM 38 CB SER A 3 3.525 7.491 5.207 1.00 0.00 C ATOM 39 OG SER A 3 2.632 7.919 6.273 1.00 0.00 O ATOM 0 H SER A 3 2.383 5.037 5.112 1.00 0.00 H new ATOM 0 HA SER A 3 2.133 7.557 3.572 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.271 6.802 5.604 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.064 8.350 4.809 1.00 0.00 H new ATOM 0 HG SER A 3 3.153 8.351 6.982 1.00 0.00 H new ATOM 44 N HIS A 4 4.519 6.996 2.457 1.00 0.00 N ATOM 45 CA HIS A 4 5.505 6.541 1.473 1.00 0.00 C ATOM 46 C HIS A 4 6.411 5.465 2.091 1.00 0.00 C ATOM 47 O HIS A 4 6.714 5.525 3.291 1.00 0.00 O ATOM 48 CB HIS A 4 6.342 7.738 0.979 1.00 0.00 C ATOM 49 CG HIS A 4 7.303 7.427 -0.137 1.00 0.00 C ATOM 50 ND1 HIS A 4 8.664 7.478 0.009 1.00 0.00 N ATOM 51 CD2 HIS A 4 7.084 7.082 -1.427 1.00 0.00 C ATOM 52 CE1 HIS A 4 9.244 7.176 -1.132 1.00 0.00 C ATOM 53 NE2 HIS A 4 8.309 6.931 -2.018 1.00 0.00 N ATOM 0 H HIS A 4 4.537 8.003 2.619 1.00 0.00 H new ATOM 0 HA HIS A 4 4.985 6.104 0.621 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.663 8.523 0.645 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.905 8.140 1.821 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.123 6.950 -1.901 1.00 0.00 H new ATOM 0 HE1 HIS A 4 10.309 7.137 -1.309 1.00 0.00 H new ATOM 0 HE2 HIS A 4 8.469 6.670 -2.991 1.00 0.00 H new ATOM 62 N ALA A 5 6.792 4.471 1.271 1.00 0.00 N ATOM 63 CA ALA A 5 7.633 3.320 1.678 1.00 0.00 C ATOM 64 C ALA A 5 6.854 2.355 2.569 1.00 0.00 C ATOM 65 O ALA A 5 7.415 1.419 3.156 1.00 0.00 O ATOM 66 CB ALA A 5 8.951 3.758 2.327 1.00 0.00 C ATOM 0 H ALA A 5 6.522 4.439 0.288 1.00 0.00 H new ATOM 0 HA ALA A 5 7.904 2.785 0.768 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.529 2.877 2.606 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.523 4.358 1.620 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.739 4.350 3.217 1.00 0.00 H new ATOM 72 N GLY A 6 5.564 2.576 2.655 1.00 0.00 N ATOM 73 CA GLY A 6 4.717 1.736 3.429 1.00 0.00 C ATOM 74 C GLY A 6 3.820 0.914 2.558 1.00 0.00 C ATOM 75 O GLY A 6 3.430 1.355 1.460 1.00 0.00 O ATOM 0 H GLY A 6 5.084 3.345 2.187 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.324 1.079 4.052 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.114 2.346 4.102 1.00 0.00 H new ATOM 79 N GLN A 7 3.511 -0.274 3.015 1.00 0.00 N ATOM 80 CA GLN A 7 2.630 -1.162 2.309 1.00 0.00 C ATOM 81 C GLN A 7 1.205 -0.734 2.557 1.00 0.00 C ATOM 82 O GLN A 7 0.726 -0.761 3.682 1.00 0.00 O ATOM 83 CB GLN A 7 2.850 -2.609 2.741 1.00 0.00 C ATOM 84 CG GLN A 7 1.937 -3.618 2.050 1.00 0.00 C ATOM 85 CD GLN A 7 2.261 -5.046 2.436 1.00 0.00 C ATOM 86 OE1 GLN A 7 3.402 -5.378 2.741 1.00 0.00 O ATOM 87 NE2 GLN A 7 1.285 -5.891 2.420 1.00 0.00 N ATOM 0 H GLN A 7 3.867 -0.652 3.893 1.00 0.00 H new ATOM 0 HA GLN A 7 2.843 -1.109 1.241 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.887 -2.881 2.544 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.701 -2.681 3.818 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.900 -3.401 2.306 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.028 -3.507 0.970 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.348 -5.583 2.162 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.451 -6.867 2.666 1.00 0.00 H new ATOM 96 N CYS A 8 0.561 -0.320 1.525 1.00 0.00 N ATOM 97 CA CYS A 8 -0.777 0.196 1.620 1.00 0.00 C ATOM 98 C CYS A 8 -1.833 -0.883 1.506 1.00 0.00 C ATOM 99 O CYS A 8 -2.746 -0.928 2.299 1.00 0.00 O ATOM 100 CB CYS A 8 -0.981 1.249 0.557 1.00 0.00 C ATOM 101 SG CYS A 8 -0.445 0.696 -1.102 1.00 0.00 S ATOM 0 H CYS A 8 0.942 -0.326 0.579 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.892 0.635 2.611 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.036 1.522 0.521 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.428 2.147 0.831 1.00 0.00 H new ATOM 106 N GLY A 9 -1.703 -1.774 0.557 1.00 0.00 N ATOM 107 CA GLY A 9 -2.760 -2.715 0.367 1.00 0.00 C ATOM 108 C GLY A 9 -2.438 -3.799 -0.602 1.00 0.00 C ATOM 109 O GLY A 9 -2.624 -3.642 -1.812 1.00 0.00 O ATOM 0 H GLY A 9 -0.905 -1.863 -0.072 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.011 -3.164 1.328 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.647 -2.185 0.022 1.00 0.00 H new ATOM 113 N GLY A 10 -1.924 -4.866 -0.086 1.00 0.00 N ATOM 114 CA GLY A 10 -1.660 -6.027 -0.872 1.00 0.00 C ATOM 115 C GLY A 10 -2.583 -7.122 -0.422 1.00 0.00 C ATOM 116 O GLY A 10 -3.363 -6.903 0.513 1.00 0.00 O ATOM 0 H GLY A 10 -1.674 -4.958 0.898 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.813 -5.812 -1.930 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.621 -6.335 -0.757 1.00 0.00 H new ATOM 120 N ILE A 11 -2.516 -8.269 -1.054 1.00 0.00 N ATOM 121 CA ILE A 11 -3.355 -9.407 -0.688 1.00 0.00 C ATOM 122 C ILE A 11 -3.108 -9.840 0.762 1.00 0.00 C ATOM 123 O ILE A 11 -1.998 -10.265 1.129 1.00 0.00 O ATOM 124 CB ILE A 11 -3.149 -10.608 -1.653 1.00 0.00 C ATOM 125 CG1 ILE A 11 -3.535 -10.199 -3.079 1.00 0.00 C ATOM 126 CG2 ILE A 11 -3.973 -11.822 -1.201 1.00 0.00 C ATOM 127 CD1 ILE A 11 -3.254 -11.255 -4.122 1.00 0.00 C ATOM 0 H ILE A 11 -1.884 -8.449 -1.834 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.390 -9.078 -0.777 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.097 -10.892 -1.636 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.597 -9.956 -3.101 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.995 -9.290 -3.343 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.812 -12.649 -1.892 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.662 -12.120 -0.200 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.031 -11.560 -1.189 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.556 -10.887 -5.103 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.188 -11.482 -4.132 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.815 -12.159 -3.885 1.00 0.00 H new ATOM 139 N GLY A 12 -4.118 -9.656 1.581 1.00 0.00 N ATOM 140 CA GLY A 12 -4.067 -10.057 2.957 1.00 0.00 C ATOM 141 C GLY A 12 -3.644 -8.940 3.878 1.00 0.00 C ATOM 142 O GLY A 12 -3.314 -9.179 5.037 1.00 0.00 O ATOM 0 H GLY A 12 -4.999 -9.222 1.305 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.049 -10.420 3.261 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.372 -10.890 3.062 1.00 0.00 H new ATOM 146 N TYR A 13 -3.638 -7.718 3.377 1.00 0.00 N ATOM 147 CA TYR A 13 -3.259 -6.590 4.192 1.00 0.00 C ATOM 148 C TYR A 13 -4.512 -5.915 4.750 1.00 0.00 C ATOM 149 O TYR A 13 -5.316 -5.355 3.995 1.00 0.00 O ATOM 150 CB TYR A 13 -2.400 -5.596 3.394 1.00 0.00 C ATOM 151 CG TYR A 13 -1.781 -4.511 4.248 1.00 0.00 C ATOM 152 CD1 TYR A 13 -0.626 -4.760 4.974 1.00 0.00 C ATOM 153 CD2 TYR A 13 -2.347 -3.250 4.335 1.00 0.00 C ATOM 154 CE1 TYR A 13 -0.061 -3.792 5.763 1.00 0.00 C ATOM 155 CE2 TYR A 13 -1.779 -2.271 5.122 1.00 0.00 C ATOM 156 CZ TYR A 13 -0.637 -2.551 5.834 1.00 0.00 C ATOM 157 OH TYR A 13 -0.076 -1.591 6.644 1.00 0.00 O ATOM 0 H TYR A 13 -3.890 -7.487 2.416 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.652 -6.945 5.025 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.607 -6.142 2.883 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.016 -5.133 2.623 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.163 -5.734 4.917 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.246 -3.031 3.778 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.835 -4.007 6.327 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.228 -1.291 5.179 1.00 0.00 H new ATOM 0 HH TYR A 13 0.891 -1.738 6.704 1.00 0.00 H new ATOM 167 N SER A 14 -4.686 -5.987 6.047 1.00 0.00 N ATOM 168 CA SER A 14 -5.853 -5.431 6.715 1.00 0.00 C ATOM 169 C SER A 14 -5.512 -4.161 7.504 1.00 0.00 C ATOM 170 O SER A 14 -6.245 -3.741 8.407 1.00 0.00 O ATOM 171 CB SER A 14 -6.401 -6.498 7.630 1.00 0.00 C ATOM 172 OG SER A 14 -5.340 -7.081 8.376 1.00 0.00 O ATOM 0 H SER A 14 -4.022 -6.434 6.679 1.00 0.00 H new ATOM 0 HA SER A 14 -6.595 -5.138 5.972 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.140 -6.067 8.306 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.912 -7.264 7.046 1.00 0.00 H new ATOM 0 HG SER A 14 -5.699 -7.772 8.970 1.00 0.00 H new ATOM 178 N GLY A 15 -4.431 -3.540 7.142 1.00 0.00 N ATOM 179 CA GLY A 15 -4.014 -2.334 7.818 1.00 0.00 C ATOM 180 C GLY A 15 -4.519 -1.095 7.102 1.00 0.00 C ATOM 181 O GLY A 15 -5.537 -1.166 6.396 1.00 0.00 O ATOM 0 H GLY A 15 -3.818 -3.842 6.385 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.387 -2.342 8.842 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.926 -2.305 7.875 1.00 0.00 H new ATOM 185 N PRO A 16 -3.835 0.045 7.249 1.00 0.00 N ATOM 186 CA PRO A 16 -4.225 1.278 6.582 1.00 0.00 C ATOM 187 C PRO A 16 -3.976 1.199 5.072 1.00 0.00 C ATOM 188 O PRO A 16 -2.832 1.216 4.608 1.00 0.00 O ATOM 189 CB PRO A 16 -3.342 2.349 7.234 1.00 0.00 C ATOM 190 CG PRO A 16 -2.152 1.605 7.741 1.00 0.00 C ATOM 191 CD PRO A 16 -2.622 0.218 8.074 1.00 0.00 C ATOM 0 HA PRO A 16 -5.289 1.490 6.690 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.053 3.115 6.514 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.867 2.855 8.044 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.364 1.577 6.989 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.735 2.095 8.621 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.865 -0.529 7.833 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.844 0.116 9.136 1.00 0.00 H new ATOM 199 N THR A 17 -5.046 1.083 4.333 1.00 0.00 N ATOM 200 CA THR A 17 -4.989 0.951 2.902 1.00 0.00 C ATOM 201 C THR A 17 -4.959 2.311 2.202 1.00 0.00 C ATOM 202 O THR A 17 -4.581 2.415 1.028 1.00 0.00 O ATOM 203 CB THR A 17 -6.166 0.084 2.397 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.388 0.486 3.067 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.912 -1.393 2.662 1.00 0.00 C ATOM 0 H THR A 17 -5.993 1.077 4.712 1.00 0.00 H new ATOM 0 HA THR A 17 -4.055 0.449 2.650 1.00 0.00 H new ATOM 0 HB THR A 17 -6.261 0.232 1.321 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.133 -0.063 2.745 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.756 -1.979 2.297 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.004 -1.704 2.146 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.794 -1.555 3.733 1.00 0.00 H new ATOM 213 N VAL A 18 -5.355 3.349 2.916 1.00 0.00 N ATOM 214 CA VAL A 18 -5.346 4.686 2.371 1.00 0.00 C ATOM 215 C VAL A 18 -3.982 5.353 2.604 1.00 0.00 C ATOM 216 O VAL A 18 -3.437 5.336 3.729 1.00 0.00 O ATOM 217 CB VAL A 18 -6.517 5.571 2.938 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.422 5.764 4.449 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.592 6.918 2.223 1.00 0.00 C ATOM 0 H VAL A 18 -5.687 3.287 3.878 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.512 4.601 1.297 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.441 5.027 2.741 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.253 6.382 4.790 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.465 4.793 4.943 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.480 6.255 4.695 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.411 7.505 2.638 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.654 7.456 2.361 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.765 6.756 1.159 1.00 0.00 H new ATOM 229 N CYS A 19 -3.430 5.898 1.554 1.00 0.00 N ATOM 230 CA CYS A 19 -2.146 6.555 1.615 1.00 0.00 C ATOM 231 C CYS A 19 -2.308 8.040 1.855 1.00 0.00 C ATOM 232 O CYS A 19 -3.315 8.647 1.433 1.00 0.00 O ATOM 233 CB CYS A 19 -1.383 6.324 0.323 1.00 0.00 C ATOM 234 SG CYS A 19 -1.064 4.581 -0.034 1.00 0.00 S ATOM 0 H CYS A 19 -3.857 5.901 0.628 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.586 6.131 2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.947 6.757 -0.503 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.432 6.855 0.373 1.00 0.00 H new ATOM 239 N ALA A 20 -1.334 8.613 2.547 1.00 0.00 N ATOM 240 CA ALA A 20 -1.281 10.030 2.840 1.00 0.00 C ATOM 241 C ALA A 20 -1.252 10.833 1.554 1.00 0.00 C ATOM 242 O ALA A 20 -0.702 10.374 0.533 1.00 0.00 O ATOM 243 CB ALA A 20 -0.059 10.345 3.697 1.00 0.00 C ATOM 0 H ALA A 20 -0.544 8.091 2.926 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.176 10.307 3.398 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.030 11.413 3.911 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.118 9.789 4.633 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.845 10.058 3.161 1.00 0.00 H new ATOM 249 N SER A 21 -1.851 12.000 1.599 1.00 0.00 N ATOM 250 CA SER A 21 -1.960 12.882 0.463 1.00 0.00 C ATOM 251 C SER A 21 -0.573 13.151 -0.128 1.00 0.00 C ATOM 252 O SER A 21 0.358 13.543 0.584 1.00 0.00 O ATOM 253 CB SER A 21 -2.642 14.186 0.892 1.00 0.00 C ATOM 254 OG SER A 21 -3.028 14.963 -0.223 1.00 0.00 O ATOM 0 H SER A 21 -2.285 12.370 2.445 1.00 0.00 H new ATOM 0 HA SER A 21 -2.568 12.412 -0.310 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.519 13.956 1.497 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.963 14.763 1.520 1.00 0.00 H new ATOM 0 HG SER A 21 -3.461 15.786 0.086 1.00 0.00 H new ATOM 260 N GLY A 22 -0.441 12.915 -1.406 1.00 0.00 N ATOM 261 CA GLY A 22 0.833 13.046 -2.061 1.00 0.00 C ATOM 262 C GLY A 22 1.342 11.698 -2.514 1.00 0.00 C ATOM 263 O GLY A 22 2.221 11.606 -3.371 1.00 0.00 O ATOM 0 H GLY A 22 -1.206 12.629 -2.018 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.740 13.712 -2.919 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.552 13.502 -1.380 1.00 0.00 H new ATOM 267 N THR A 23 0.787 10.645 -1.944 1.00 0.00 N ATOM 268 CA THR A 23 1.136 9.300 -2.333 1.00 0.00 C ATOM 269 C THR A 23 -0.122 8.513 -2.674 1.00 0.00 C ATOM 270 O THR A 23 -1.194 8.741 -2.089 1.00 0.00 O ATOM 271 CB THR A 23 1.943 8.546 -1.236 1.00 0.00 C ATOM 272 OG1 THR A 23 1.229 8.519 0.007 1.00 0.00 O ATOM 273 CG2 THR A 23 3.307 9.165 -1.019 1.00 0.00 C ATOM 0 H THR A 23 0.087 10.701 -1.204 1.00 0.00 H new ATOM 0 HA THR A 23 1.778 9.381 -3.210 1.00 0.00 H new ATOM 0 HB THR A 23 2.078 7.525 -1.593 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.660 9.314 0.075 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.839 8.611 -0.246 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.875 9.128 -1.948 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.190 10.203 -0.706 1.00 0.00 H new ATOM 281 N THR A 24 -0.008 7.631 -3.617 1.00 0.00 N ATOM 282 CA THR A 24 -1.094 6.791 -4.021 1.00 0.00 C ATOM 283 C THR A 24 -0.697 5.339 -3.838 1.00 0.00 C ATOM 284 O THR A 24 0.469 4.997 -4.015 1.00 0.00 O ATOM 285 CB THR A 24 -1.474 7.065 -5.498 1.00 0.00 C ATOM 286 OG1 THR A 24 -0.286 7.114 -6.323 1.00 0.00 O ATOM 287 CG2 THR A 24 -2.245 8.372 -5.637 1.00 0.00 C ATOM 0 H THR A 24 0.855 7.471 -4.136 1.00 0.00 H new ATOM 0 HA THR A 24 -1.965 7.009 -3.403 1.00 0.00 H new ATOM 0 HB THR A 24 -2.114 6.248 -5.832 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.478 6.765 -5.818 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.497 8.536 -6.685 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.160 8.319 -5.047 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.630 9.197 -5.278 1.00 0.00 H new ATOM 295 N CYS A 25 -1.621 4.505 -3.432 1.00 0.00 N ATOM 296 CA CYS A 25 -1.334 3.097 -3.271 1.00 0.00 C ATOM 297 C CYS A 25 -1.130 2.471 -4.635 1.00 0.00 C ATOM 298 O CYS A 25 -2.080 2.310 -5.409 1.00 0.00 O ATOM 299 CB CYS A 25 -2.468 2.385 -2.525 1.00 0.00 C ATOM 300 SG CYS A 25 -2.151 0.626 -2.179 1.00 0.00 S ATOM 0 H CYS A 25 -2.579 4.774 -3.206 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.426 2.989 -2.678 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.647 2.902 -1.582 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.382 2.468 -3.113 1.00 0.00 H new ATOM 305 N GLN A 26 0.098 2.189 -4.962 1.00 0.00 N ATOM 306 CA GLN A 26 0.409 1.585 -6.212 1.00 0.00 C ATOM 307 C GLN A 26 0.795 0.151 -5.970 1.00 0.00 C ATOM 308 O GLN A 26 1.746 -0.139 -5.224 1.00 0.00 O ATOM 309 CB GLN A 26 1.520 2.348 -6.946 1.00 0.00 C ATOM 310 CG GLN A 26 1.197 3.822 -7.181 1.00 0.00 C ATOM 311 CD GLN A 26 2.218 4.532 -8.049 1.00 0.00 C ATOM 312 OE1 GLN A 26 2.837 3.927 -8.941 1.00 0.00 O ATOM 313 NE2 GLN A 26 2.429 5.802 -7.795 1.00 0.00 N ATOM 0 H GLN A 26 0.906 2.373 -4.367 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.468 1.621 -6.858 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.442 2.274 -6.369 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.706 1.868 -7.907 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.216 3.901 -7.649 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.133 4.330 -6.219 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.903 6.268 -7.056 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.119 6.323 -8.337 1.00 0.00 H new ATOM 322 N VAL A 27 0.036 -0.735 -6.549 1.00 0.00 N ATOM 323 CA VAL A 27 0.253 -2.149 -6.410 1.00 0.00 C ATOM 324 C VAL A 27 1.443 -2.545 -7.260 1.00 0.00 C ATOM 325 O VAL A 27 1.450 -2.321 -8.483 1.00 0.00 O ATOM 326 CB VAL A 27 -1.005 -2.955 -6.841 1.00 0.00 C ATOM 327 CG1 VAL A 27 -0.809 -4.451 -6.648 1.00 0.00 C ATOM 328 CG2 VAL A 27 -2.235 -2.476 -6.082 1.00 0.00 C ATOM 0 H VAL A 27 -0.761 -0.494 -7.138 1.00 0.00 H new ATOM 0 HA VAL A 27 0.449 -2.378 -5.362 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.158 -2.777 -7.905 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.710 -4.979 -6.960 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.036 -4.788 -7.249 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.612 -4.660 -5.596 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.105 -3.052 -6.398 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.078 -2.612 -5.012 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.404 -1.420 -6.292 1.00 0.00 H new ATOM 338 N LEU A 28 2.453 -3.067 -6.630 1.00 0.00 N ATOM 339 CA LEU A 28 3.634 -3.485 -7.329 1.00 0.00 C ATOM 340 C LEU A 28 3.559 -4.987 -7.489 1.00 0.00 C ATOM 341 O LEU A 28 3.379 -5.510 -8.596 1.00 0.00 O ATOM 342 CB LEU A 28 4.892 -3.067 -6.544 1.00 0.00 C ATOM 343 CG LEU A 28 5.017 -1.566 -6.219 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.274 -1.295 -5.416 1.00 0.00 C ATOM 345 CD2 LEU A 28 5.002 -0.719 -7.487 1.00 0.00 C ATOM 0 H LEU A 28 2.483 -3.215 -5.621 1.00 0.00 H new ATOM 0 HA LEU A 28 3.696 -3.012 -8.309 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.914 -3.624 -5.608 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.770 -3.369 -7.115 1.00 0.00 H new ATOM 0 HG LEU A 28 4.152 -1.285 -5.618 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.343 -0.229 -5.197 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.237 -1.856 -4.482 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.147 -1.605 -5.991 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.092 0.334 -7.222 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.838 -1.005 -8.126 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.066 -0.880 -8.021 1.00 0.00 H new ATOM 357 N ASN A 29 3.693 -5.670 -6.386 1.00 0.00 N ATOM 358 CA ASN A 29 3.506 -7.103 -6.317 1.00 0.00 C ATOM 359 C ASN A 29 2.082 -7.336 -5.870 1.00 0.00 C ATOM 360 O ASN A 29 1.457 -6.402 -5.392 1.00 0.00 O ATOM 361 CB ASN A 29 4.477 -7.744 -5.315 1.00 0.00 C ATOM 362 CG ASN A 29 5.935 -7.618 -5.694 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.294 -7.566 -6.875 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.788 -7.612 -4.701 1.00 0.00 N ATOM 0 H ASN A 29 3.939 -5.245 -5.492 1.00 0.00 H new ATOM 0 HA ASN A 29 3.701 -7.555 -7.289 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.327 -7.286 -4.337 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.230 -8.801 -5.213 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.789 -7.563 -4.889 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.451 -7.656 -3.739 1.00 0.00 H new ATOM 371 N PRO A 30 1.532 -8.560 -5.970 1.00 0.00 N ATOM 372 CA PRO A 30 0.171 -8.821 -5.487 1.00 0.00 C ATOM 373 C PRO A 30 0.055 -8.621 -3.971 1.00 0.00 C ATOM 374 O PRO A 30 -1.010 -8.296 -3.452 1.00 0.00 O ATOM 375 CB PRO A 30 -0.069 -10.292 -5.849 1.00 0.00 C ATOM 376 CG PRO A 30 0.908 -10.572 -6.929 1.00 0.00 C ATOM 377 CD PRO A 30 2.123 -9.761 -6.589 1.00 0.00 C ATOM 0 HA PRO A 30 -0.556 -8.140 -5.930 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.091 -10.944 -4.990 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.092 -10.456 -6.187 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.146 -11.635 -6.977 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.508 -10.290 -7.903 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.786 -10.288 -5.903 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.710 -9.516 -7.474 1.00 0.00 H new ATOM 385 N TYR A 31 1.153 -8.804 -3.257 1.00 0.00 N ATOM 386 CA TYR A 31 1.110 -8.648 -1.823 1.00 0.00 C ATOM 387 C TYR A 31 1.775 -7.345 -1.403 1.00 0.00 C ATOM 388 O TYR A 31 1.431 -6.776 -0.383 1.00 0.00 O ATOM 389 CB TYR A 31 1.811 -9.828 -1.134 1.00 0.00 C ATOM 390 CG TYR A 31 1.285 -11.194 -1.537 1.00 0.00 C ATOM 391 CD1 TYR A 31 0.312 -11.845 -0.790 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.771 -11.828 -2.670 1.00 0.00 C ATOM 393 CE1 TYR A 31 -0.154 -13.093 -1.167 1.00 0.00 C ATOM 394 CE2 TYR A 31 1.314 -13.062 -3.049 1.00 0.00 C ATOM 395 CZ TYR A 31 0.355 -13.693 -2.301 1.00 0.00 C ATOM 396 OH TYR A 31 -0.101 -14.937 -2.693 1.00 0.00 O ATOM 0 H TYR A 31 2.064 -9.055 -3.641 1.00 0.00 H new ATOM 0 HA TYR A 31 0.064 -8.625 -1.518 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.877 -9.782 -1.358 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.707 -9.716 -0.055 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.086 -11.372 0.096 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.526 -11.338 -3.267 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.909 -13.593 -0.579 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.708 -13.537 -3.935 1.00 0.00 H new ATOM 0 HH TYR A 31 0.362 -15.212 -3.512 1.00 0.00 H new ATOM 406 N TYR A 32 2.697 -6.848 -2.200 1.00 0.00 N ATOM 407 CA TYR A 32 3.337 -5.604 -1.863 1.00 0.00 C ATOM 408 C TYR A 32 2.840 -4.458 -2.720 1.00 0.00 C ATOM 409 O TYR A 32 3.103 -4.400 -3.927 1.00 0.00 O ATOM 410 CB TYR A 32 4.869 -5.702 -1.895 1.00 0.00 C ATOM 411 CG TYR A 32 5.559 -4.430 -1.438 1.00 0.00 C ATOM 412 CD1 TYR A 32 5.490 -4.026 -0.111 1.00 0.00 C ATOM 413 CD2 TYR A 32 6.275 -3.638 -2.327 1.00 0.00 C ATOM 414 CE1 TYR A 32 6.108 -2.870 0.318 1.00 0.00 C ATOM 415 CE2 TYR A 32 6.898 -2.480 -1.902 1.00 0.00 C ATOM 416 CZ TYR A 32 6.812 -2.102 -0.578 1.00 0.00 C ATOM 417 OH TYR A 32 7.426 -0.947 -0.154 1.00 0.00 O ATOM 0 H TYR A 32 3.013 -7.280 -3.069 1.00 0.00 H new ATOM 0 HA TYR A 32 3.055 -5.388 -0.833 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.187 -6.529 -1.260 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.190 -5.938 -2.909 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.942 -4.628 0.598 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.346 -3.931 -3.364 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.039 -2.570 1.353 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.450 -1.873 -2.604 1.00 0.00 H new ATOM 0 HH TYR A 32 8.220 -0.778 -0.703 1.00 0.00 H new ATOM 427 N SER A 33 2.192 -3.547 -2.091 1.00 0.00 N ATOM 428 CA SER A 33 1.716 -2.355 -2.715 1.00 0.00 C ATOM 429 C SER A 33 2.248 -1.214 -1.880 1.00 0.00 C ATOM 430 O SER A 33 2.187 -1.294 -0.652 1.00 0.00 O ATOM 431 CB SER A 33 0.186 -2.369 -2.716 1.00 0.00 C ATOM 432 OG SER A 33 -0.298 -3.565 -3.299 1.00 0.00 O ATOM 0 H SER A 33 1.968 -3.607 -1.098 1.00 0.00 H new ATOM 0 HA SER A 33 2.045 -2.262 -3.750 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.185 -2.279 -1.695 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.191 -1.509 -3.269 1.00 0.00 H new ATOM 0 HG SER A 33 -1.169 -3.789 -2.910 1.00 0.00 H new ATOM 438 N GLN A 34 2.779 -0.195 -2.495 1.00 0.00 N ATOM 439 CA GLN A 34 3.399 0.874 -1.737 1.00 0.00 C ATOM 440 C GLN A 34 2.741 2.200 -2.052 1.00 0.00 C ATOM 441 O GLN A 34 2.263 2.414 -3.172 1.00 0.00 O ATOM 442 CB GLN A 34 4.904 0.968 -2.050 1.00 0.00 C ATOM 443 CG GLN A 34 5.644 2.002 -1.197 1.00 0.00 C ATOM 444 CD GLN A 34 7.067 2.282 -1.642 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.568 3.394 -1.455 1.00 0.00 O ATOM 446 NE2 GLN A 34 7.726 1.307 -2.196 1.00 0.00 N ATOM 0 H GLN A 34 2.799 -0.075 -3.508 1.00 0.00 H new ATOM 0 HA GLN A 34 3.269 0.648 -0.679 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.360 -0.010 -1.897 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.033 1.219 -3.103 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.082 2.936 -1.212 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.661 1.656 -0.163 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.277 0.401 -2.334 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.692 1.448 -2.493 1.00 0.00 H new ATOM 455 N CYS A 35 2.684 3.059 -1.066 1.00 0.00 N ATOM 456 CA CYS A 35 2.226 4.408 -1.263 1.00 0.00 C ATOM 457 C CYS A 35 3.295 5.194 -2.002 1.00 0.00 C ATOM 458 O CYS A 35 4.343 5.542 -1.435 1.00 0.00 O ATOM 459 CB CYS A 35 1.907 5.062 0.070 1.00 0.00 C ATOM 460 SG CYS A 35 0.627 4.196 1.010 1.00 0.00 S ATOM 0 H CYS A 35 2.954 2.842 -0.106 1.00 0.00 H new ATOM 0 HA CYS A 35 1.312 4.397 -1.857 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.816 5.110 0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.586 6.089 -0.106 1.00 0.00 H new ATOM 465 N LEU A 36 3.047 5.424 -3.253 1.00 0.00 N ATOM 466 CA LEU A 36 3.941 6.105 -4.131 1.00 0.00 C ATOM 467 C LEU A 36 3.241 7.305 -4.691 1.00 0.00 C ATOM 468 O LEU A 36 2.123 7.158 -5.216 1.00 0.00 O ATOM 469 CB LEU A 36 4.391 5.175 -5.257 1.00 0.00 C ATOM 470 CG LEU A 36 5.263 3.991 -4.855 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.451 3.056 -6.034 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.611 4.485 -4.365 1.00 0.00 C ATOM 473 OXT LEU A 36 3.799 8.400 -4.634 1.00 0.00 O ATOM 0 H LEU A 36 2.182 5.130 -3.707 1.00 0.00 H new ATOM 0 HA LEU A 36 4.828 6.421 -3.582 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.502 4.790 -5.757 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.938 5.767 -5.991 1.00 0.00 H new ATOM 0 HG LEU A 36 4.769 3.447 -4.050 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.075 2.214 -5.735 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.480 2.688 -6.365 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.933 3.593 -6.851 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.229 3.634 -4.079 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.106 5.042 -5.161 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.468 5.135 -3.502 1.00 0.00 H new