USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=15 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 32 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= 1.17 K(o=1.2,f=-1.1) USER MOD Set 2.1: A 24 THR OG1 : rot -57:sc= 1.87 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.801 K(o=2.7,f=0.1) USER MOD Single : A 1 THR N :NH3+ -148:sc= 0.242 (180deg=-0.071) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.109 USER MOD Single : A 2 GLN : amide:sc= -1.13 X(o=-1.1,f=-1.3) USER MOD Single : A 3 SER OG : rot 180:sc= 0.0582 USER MOD Single : A 4 HIS : no HD1:sc= -1.42 K(o=-1.4,f=-1.9!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN :FLIP amide:sc= -0.316 F(o=-1.1,f=-0.32) USER MOD Single : A 13 TYR OH : rot -102:sc= -0.588 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0198 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0081 USER MOD Single : A 23 THR OG1 : rot -47:sc= -0.632! USER MOD Single : A 29 ASN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -5:sc= -1.59 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 1.552 -4.035 -10.111 1.00 0.00 N ATOM 2 CA THR A 1 0.936 -3.357 -8.990 1.00 0.00 C ATOM 3 C THR A 1 1.068 -4.194 -7.725 1.00 0.00 C ATOM 4 O THR A 1 1.712 -5.250 -7.740 1.00 0.00 O ATOM 5 CB THR A 1 -0.539 -3.094 -9.293 1.00 0.00 C ATOM 6 OG1 THR A 1 -1.136 -4.270 -9.862 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.677 -1.932 -10.241 1.00 0.00 C ATOM 0 H1 THR A 1 1.943 -3.332 -10.770 1.00 0.00 H new ATOM 0 H2 THR A 1 2.317 -4.650 -9.767 1.00 0.00 H new ATOM 0 H3 THR A 1 0.839 -4.611 -10.602 1.00 0.00 H new ATOM 0 HA THR A 1 1.445 -2.406 -8.831 1.00 0.00 H new ATOM 0 HB THR A 1 -1.053 -2.848 -8.364 1.00 0.00 H new ATOM 0 HG1 THR A 1 -2.082 -4.097 -10.053 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.732 -1.755 -10.449 1.00 0.00 H new ATOM 0 HG22 THR A 1 -0.242 -1.040 -9.790 1.00 0.00 H new ATOM 0 HG23 THR A 1 -0.157 -2.158 -11.172 1.00 0.00 H new ATOM 17 N GLN A 2 0.510 -3.719 -6.632 1.00 0.00 N ATOM 18 CA GLN A 2 0.544 -4.451 -5.395 1.00 0.00 C ATOM 19 C GLN A 2 -0.783 -5.181 -5.205 1.00 0.00 C ATOM 20 O GLN A 2 -1.840 -4.673 -5.601 1.00 0.00 O ATOM 21 CB GLN A 2 0.818 -3.504 -4.233 1.00 0.00 C ATOM 22 CG GLN A 2 1.171 -4.249 -2.977 1.00 0.00 C ATOM 23 CD GLN A 2 2.412 -5.111 -3.162 1.00 0.00 C ATOM 24 OE1 GLN A 2 3.324 -4.776 -3.908 1.00 0.00 O ATOM 25 NE2 GLN A 2 2.398 -6.263 -2.579 1.00 0.00 N ATOM 0 H GLN A 2 0.026 -2.823 -6.581 1.00 0.00 H new ATOM 0 HA GLN A 2 1.348 -5.186 -5.425 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.633 -2.831 -4.497 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.061 -2.885 -4.054 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.339 -3.538 -2.168 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.332 -4.878 -2.679 1.00 0.00 H new ATOM 0 HE21 GLN A 2 1.625 -6.513 -1.963 1.00 0.00 H new ATOM 0 HE22 GLN A 2 3.160 -6.923 -2.734 1.00 0.00 H new ATOM 34 N SER A 3 -0.723 -6.373 -4.649 1.00 0.00 N ATOM 35 CA SER A 3 -1.888 -7.195 -4.433 1.00 0.00 C ATOM 36 C SER A 3 -2.711 -6.718 -3.231 1.00 0.00 C ATOM 37 O SER A 3 -2.282 -5.827 -2.465 1.00 0.00 O ATOM 38 CB SER A 3 -1.439 -8.649 -4.255 1.00 0.00 C ATOM 39 OG SER A 3 -0.336 -8.729 -3.347 1.00 0.00 O ATOM 0 H SER A 3 0.147 -6.800 -4.332 1.00 0.00 H new ATOM 0 HA SER A 3 -2.541 -7.116 -5.302 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.269 -9.248 -3.881 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.153 -9.068 -5.220 1.00 0.00 H new ATOM 0 HG SER A 3 -0.064 -9.665 -3.244 1.00 0.00 H new ATOM 45 N HIS A 4 -3.884 -7.301 -3.072 1.00 0.00 N ATOM 46 CA HIS A 4 -4.776 -6.971 -1.989 1.00 0.00 C ATOM 47 C HIS A 4 -4.095 -7.339 -0.671 1.00 0.00 C ATOM 48 O HIS A 4 -3.549 -8.429 -0.537 1.00 0.00 O ATOM 49 CB HIS A 4 -6.112 -7.732 -2.149 1.00 0.00 C ATOM 50 CG HIS A 4 -7.254 -7.169 -1.338 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.549 -7.609 -1.446 1.00 0.00 N ATOM 52 CD2 HIS A 4 -7.292 -6.155 -0.450 1.00 0.00 C ATOM 53 CE1 HIS A 4 -9.324 -6.890 -0.666 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.583 -5.998 -0.053 1.00 0.00 N ATOM 0 H HIS A 4 -4.243 -8.022 -3.698 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.998 -5.904 -1.997 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.394 -7.728 -3.202 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -5.959 -8.773 -1.864 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.448 -5.572 -0.114 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.391 -7.013 -0.549 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.920 -5.302 0.612 1.00 0.00 H new ATOM 63 N TYR A 5 -4.087 -6.384 0.255 1.00 0.00 N ATOM 64 CA TYR A 5 -3.476 -6.489 1.588 1.00 0.00 C ATOM 65 C TYR A 5 -1.960 -6.389 1.516 1.00 0.00 C ATOM 66 O TYR A 5 -1.265 -6.586 2.516 1.00 0.00 O ATOM 67 CB TYR A 5 -3.909 -7.746 2.365 1.00 0.00 C ATOM 68 CG TYR A 5 -5.401 -7.861 2.608 1.00 0.00 C ATOM 69 CD1 TYR A 5 -6.191 -8.645 1.785 1.00 0.00 C ATOM 70 CD2 TYR A 5 -6.015 -7.188 3.655 1.00 0.00 C ATOM 71 CE1 TYR A 5 -7.544 -8.764 1.988 1.00 0.00 C ATOM 72 CE2 TYR A 5 -7.377 -7.301 3.868 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.136 -8.092 3.024 1.00 0.00 C ATOM 74 OH TYR A 5 -9.499 -8.214 3.226 1.00 0.00 O ATOM 0 H TYR A 5 -4.523 -5.476 0.096 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.853 -5.636 2.153 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.575 -8.627 1.817 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.397 -7.756 3.327 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.732 -9.176 0.964 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.422 -6.568 4.311 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -8.138 -9.385 1.334 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.845 -6.775 4.687 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.764 -7.677 4.001 1.00 0.00 H new ATOM 84 N GLY A 6 -1.456 -6.042 0.362 1.00 0.00 N ATOM 85 CA GLY A 6 -0.050 -5.852 0.215 1.00 0.00 C ATOM 86 C GLY A 6 0.319 -4.428 0.510 1.00 0.00 C ATOM 87 O GLY A 6 -0.565 -3.558 0.578 1.00 0.00 O ATOM 0 H GLY A 6 -2.003 -5.887 -0.485 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.486 -6.520 0.889 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.254 -6.111 -0.799 1.00 0.00 H new ATOM 91 N GLN A 7 1.584 -4.175 0.693 1.00 0.00 N ATOM 92 CA GLN A 7 2.048 -2.852 0.989 1.00 0.00 C ATOM 93 C GLN A 7 2.287 -2.080 -0.297 1.00 0.00 C ATOM 94 O GLN A 7 3.242 -2.362 -1.014 1.00 0.00 O ATOM 95 CB GLN A 7 3.344 -2.889 1.823 1.00 0.00 C ATOM 96 CG GLN A 7 3.824 -1.502 2.240 1.00 0.00 C ATOM 97 CD GLN A 7 5.142 -1.490 2.976 1.00 0.00 C ATOM 98 OE1 GLN A 7 5.851 -0.393 2.855 1.00 0.00 O flip ATOM 99 NE2 GLN A 7 5.506 -2.441 3.658 1.00 0.00 N flip ATOM 0 H GLN A 7 2.320 -4.879 0.641 1.00 0.00 H new ATOM 0 HA GLN A 7 1.277 -2.350 1.574 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.179 -3.494 2.715 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.127 -3.380 1.246 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.914 -0.880 1.350 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.064 -1.044 2.874 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.922 -3.275 3.723 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.393 -2.399 4.160 1.00 0.00 H new ATOM 108 N CYS A 8 1.400 -1.134 -0.598 1.00 0.00 N ATOM 109 CA CYS A 8 1.591 -0.239 -1.744 1.00 0.00 C ATOM 110 C CYS A 8 2.723 0.696 -1.451 1.00 0.00 C ATOM 111 O CYS A 8 3.384 1.202 -2.339 1.00 0.00 O ATOM 112 CB CYS A 8 0.335 0.560 -2.052 1.00 0.00 C ATOM 113 SG CYS A 8 -0.465 1.306 -0.600 1.00 0.00 S ATOM 0 H CYS A 8 0.545 -0.965 -0.069 1.00 0.00 H new ATOM 0 HA CYS A 8 1.817 -0.849 -2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.588 1.352 -2.757 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.382 -0.093 -2.550 1.00 0.00 H new ATOM 118 N GLY A 9 2.929 0.943 -0.185 1.00 0.00 N ATOM 119 CA GLY A 9 4.049 1.682 0.191 1.00 0.00 C ATOM 120 C GLY A 9 3.774 3.052 0.663 1.00 0.00 C ATOM 121 O GLY A 9 3.036 3.822 0.044 1.00 0.00 O ATOM 0 H GLY A 9 2.328 0.636 0.579 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.571 1.142 0.981 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.728 1.738 -0.660 1.00 0.00 H new ATOM 125 N GLY A 10 4.326 3.334 1.788 1.00 0.00 N ATOM 126 CA GLY A 10 4.337 4.636 2.321 1.00 0.00 C ATOM 127 C GLY A 10 5.664 5.234 1.943 1.00 0.00 C ATOM 128 O GLY A 10 6.291 4.772 0.974 1.00 0.00 O ATOM 0 H GLY A 10 4.793 2.642 2.374 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.515 5.228 1.919 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.214 4.614 3.404 1.00 0.00 H new ATOM 132 N ILE A 11 6.103 6.204 2.675 1.00 0.00 N ATOM 133 CA ILE A 11 7.397 6.819 2.441 1.00 0.00 C ATOM 134 C ILE A 11 8.514 5.753 2.573 1.00 0.00 C ATOM 135 O ILE A 11 8.572 5.010 3.564 1.00 0.00 O ATOM 136 CB ILE A 11 7.632 7.966 3.457 1.00 0.00 C ATOM 137 CG1 ILE A 11 6.482 8.978 3.373 1.00 0.00 C ATOM 138 CG2 ILE A 11 8.965 8.655 3.193 1.00 0.00 C ATOM 139 CD1 ILE A 11 6.529 10.059 4.424 1.00 0.00 C ATOM 0 H ILE A 11 5.585 6.604 3.457 1.00 0.00 H new ATOM 0 HA ILE A 11 7.418 7.234 1.433 1.00 0.00 H new ATOM 0 HB ILE A 11 7.662 7.543 4.461 1.00 0.00 H new ATOM 0 HG12 ILE A 11 6.495 9.444 2.388 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.536 8.444 3.460 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.110 9.457 3.917 1.00 0.00 H new ATOM 0 HG22 ILE A 11 9.774 7.930 3.287 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.966 9.071 2.186 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.681 10.731 4.293 1.00 0.00 H new ATOM 0 HD12 ILE A 11 6.483 9.606 5.414 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.457 10.622 4.325 1.00 0.00 H new ATOM 151 N GLY A 12 9.332 5.628 1.549 1.00 0.00 N ATOM 152 CA GLY A 12 10.426 4.680 1.591 1.00 0.00 C ATOM 153 C GLY A 12 10.195 3.493 0.682 1.00 0.00 C ATOM 154 O GLY A 12 11.033 2.591 0.585 1.00 0.00 O ATOM 0 H GLY A 12 9.262 6.165 0.685 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.349 5.182 1.302 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.561 4.330 2.614 1.00 0.00 H new ATOM 158 N TYR A 13 9.066 3.482 0.026 1.00 0.00 N ATOM 159 CA TYR A 13 8.717 2.409 -0.869 1.00 0.00 C ATOM 160 C TYR A 13 8.675 2.968 -2.290 1.00 0.00 C ATOM 161 O TYR A 13 7.911 3.894 -2.579 1.00 0.00 O ATOM 162 CB TYR A 13 7.355 1.846 -0.457 1.00 0.00 C ATOM 163 CG TYR A 13 6.938 0.539 -1.119 1.00 0.00 C ATOM 164 CD1 TYR A 13 6.496 0.503 -2.431 1.00 0.00 C ATOM 165 CD2 TYR A 13 6.951 -0.652 -0.404 1.00 0.00 C ATOM 166 CE1 TYR A 13 6.089 -0.676 -3.011 1.00 0.00 C ATOM 167 CE2 TYR A 13 6.547 -1.838 -0.984 1.00 0.00 C ATOM 168 CZ TYR A 13 6.117 -1.842 -2.290 1.00 0.00 C ATOM 169 OH TYR A 13 5.704 -3.022 -2.879 1.00 0.00 O ATOM 0 H TYR A 13 8.361 4.216 0.096 1.00 0.00 H new ATOM 0 HA TYR A 13 9.449 1.603 -0.826 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.359 1.697 0.623 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.595 2.597 -0.673 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.470 1.415 -3.008 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.283 -0.650 0.624 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.747 -0.683 -4.035 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.569 -2.756 -0.416 1.00 0.00 H new ATOM 0 HH TYR A 13 4.797 -3.238 -2.577 1.00 0.00 H new ATOM 179 N SER A 14 9.498 2.430 -3.151 1.00 0.00 N ATOM 180 CA SER A 14 9.598 2.910 -4.513 1.00 0.00 C ATOM 181 C SER A 14 9.157 1.849 -5.536 1.00 0.00 C ATOM 182 O SER A 14 9.330 2.030 -6.747 1.00 0.00 O ATOM 183 CB SER A 14 11.039 3.351 -4.762 1.00 0.00 C ATOM 184 OG SER A 14 11.944 2.329 -4.347 1.00 0.00 O ATOM 0 H SER A 14 10.118 1.649 -2.934 1.00 0.00 H new ATOM 0 HA SER A 14 8.921 3.754 -4.643 1.00 0.00 H new ATOM 0 HB2 SER A 14 11.183 3.567 -5.821 1.00 0.00 H new ATOM 0 HB3 SER A 14 11.245 4.273 -4.217 1.00 0.00 H new ATOM 0 HG SER A 14 12.865 2.621 -4.512 1.00 0.00 H new ATOM 190 N GLY A 15 8.583 0.767 -5.052 1.00 0.00 N ATOM 191 CA GLY A 15 8.129 -0.297 -5.933 1.00 0.00 C ATOM 192 C GLY A 15 6.688 -0.083 -6.384 1.00 0.00 C ATOM 193 O GLY A 15 6.305 1.058 -6.669 1.00 0.00 O ATOM 0 H GLY A 15 8.419 0.598 -4.059 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.779 -0.348 -6.806 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.210 -1.254 -5.418 1.00 0.00 H new ATOM 197 N PRO A 16 5.865 -1.153 -6.453 1.00 0.00 N ATOM 198 CA PRO A 16 4.451 -1.057 -6.836 1.00 0.00 C ATOM 199 C PRO A 16 3.649 -0.207 -5.858 1.00 0.00 C ATOM 200 O PRO A 16 3.207 -0.685 -4.818 1.00 0.00 O ATOM 201 CB PRO A 16 3.956 -2.507 -6.784 1.00 0.00 C ATOM 202 CG PRO A 16 5.182 -3.329 -6.873 1.00 0.00 C ATOM 203 CD PRO A 16 6.248 -2.543 -6.176 1.00 0.00 C ATOM 0 HA PRO A 16 4.332 -0.585 -7.811 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.412 -2.706 -5.860 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.275 -2.722 -7.607 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.038 -4.300 -6.399 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.452 -3.519 -7.912 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.269 -2.751 -5.106 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.240 -2.774 -6.565 1.00 0.00 H new ATOM 211 N THR A 17 3.507 1.049 -6.175 1.00 0.00 N ATOM 212 CA THR A 17 2.796 1.960 -5.327 1.00 0.00 C ATOM 213 C THR A 17 1.325 2.056 -5.723 1.00 0.00 C ATOM 214 O THR A 17 0.508 2.677 -5.030 1.00 0.00 O ATOM 215 CB THR A 17 3.481 3.345 -5.318 1.00 0.00 C ATOM 216 OG1 THR A 17 3.870 3.702 -6.657 1.00 0.00 O ATOM 217 CG2 THR A 17 4.711 3.346 -4.422 1.00 0.00 C ATOM 0 H THR A 17 3.880 1.468 -7.027 1.00 0.00 H new ATOM 0 HA THR A 17 2.825 1.570 -4.309 1.00 0.00 H new ATOM 0 HB THR A 17 2.768 4.072 -4.928 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.303 4.581 -6.649 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.171 4.334 -4.437 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.418 3.097 -3.402 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.426 2.608 -4.785 1.00 0.00 H new ATOM 225 N VAL A 18 0.984 1.436 -6.833 1.00 0.00 N ATOM 226 CA VAL A 18 -0.379 1.403 -7.291 1.00 0.00 C ATOM 227 C VAL A 18 -0.966 0.048 -6.919 1.00 0.00 C ATOM 228 O VAL A 18 -0.306 -0.993 -7.076 1.00 0.00 O ATOM 229 CB VAL A 18 -0.481 1.629 -8.830 1.00 0.00 C ATOM 230 CG1 VAL A 18 -1.936 1.658 -9.291 1.00 0.00 C ATOM 231 CG2 VAL A 18 0.225 2.916 -9.236 1.00 0.00 C ATOM 0 H VAL A 18 1.643 0.945 -7.437 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.935 2.211 -6.816 1.00 0.00 H new ATOM 0 HB VAL A 18 0.014 0.790 -9.319 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.973 1.817 -10.369 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.414 0.709 -9.048 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.462 2.469 -8.786 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.141 3.053 -10.314 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.237 3.761 -8.726 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.278 2.857 -8.959 1.00 0.00 H new ATOM 241 N CYS A 19 -2.153 0.049 -6.410 1.00 0.00 N ATOM 242 CA CYS A 19 -2.784 -1.169 -5.986 1.00 0.00 C ATOM 243 C CYS A 19 -3.597 -1.798 -7.103 1.00 0.00 C ATOM 244 O CYS A 19 -3.915 -1.136 -8.109 1.00 0.00 O ATOM 245 CB CYS A 19 -3.642 -0.896 -4.773 1.00 0.00 C ATOM 246 SG CYS A 19 -2.700 -0.281 -3.356 1.00 0.00 S ATOM 0 H CYS A 19 -2.717 0.888 -6.274 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.008 -1.887 -5.719 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.409 -0.167 -5.035 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.158 -1.813 -4.488 1.00 0.00 H new ATOM 251 N ALA A 20 -3.901 -3.081 -6.943 1.00 0.00 N ATOM 252 CA ALA A 20 -4.684 -3.836 -7.905 1.00 0.00 C ATOM 253 C ALA A 20 -6.114 -3.292 -8.021 1.00 0.00 C ATOM 254 O ALA A 20 -6.589 -2.535 -7.147 1.00 0.00 O ATOM 255 CB ALA A 20 -4.701 -5.311 -7.530 1.00 0.00 C ATOM 0 H ALA A 20 -3.607 -3.628 -6.134 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.211 -3.725 -8.881 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.292 -5.865 -8.260 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.681 -5.696 -7.521 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.142 -5.430 -6.540 1.00 0.00 H new ATOM 261 N SER A 21 -6.787 -3.699 -9.071 1.00 0.00 N ATOM 262 CA SER A 21 -8.122 -3.261 -9.403 1.00 0.00 C ATOM 263 C SER A 21 -9.120 -3.462 -8.247 1.00 0.00 C ATOM 264 O SER A 21 -9.432 -4.599 -7.851 1.00 0.00 O ATOM 265 CB SER A 21 -8.568 -4.013 -10.643 1.00 0.00 C ATOM 266 OG SER A 21 -7.579 -3.888 -11.663 1.00 0.00 O ATOM 0 H SER A 21 -6.407 -4.368 -9.741 1.00 0.00 H new ATOM 0 HA SER A 21 -8.102 -2.188 -9.591 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.727 -5.065 -10.405 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.521 -3.618 -10.996 1.00 0.00 H new ATOM 0 HG SER A 21 -7.869 -4.376 -12.462 1.00 0.00 H new ATOM 272 N GLY A 22 -9.570 -2.357 -7.686 1.00 0.00 N ATOM 273 CA GLY A 22 -10.542 -2.407 -6.626 1.00 0.00 C ATOM 274 C GLY A 22 -9.942 -2.195 -5.257 1.00 0.00 C ATOM 275 O GLY A 22 -10.665 -1.969 -4.283 1.00 0.00 O ATOM 0 H GLY A 22 -9.275 -1.417 -7.950 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.303 -1.647 -6.804 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.045 -3.373 -6.649 1.00 0.00 H new ATOM 279 N THR A 23 -8.640 -2.267 -5.156 1.00 0.00 N ATOM 280 CA THR A 23 -7.997 -2.082 -3.876 1.00 0.00 C ATOM 281 C THR A 23 -7.447 -0.673 -3.774 1.00 0.00 C ATOM 282 O THR A 23 -6.957 -0.124 -4.765 1.00 0.00 O ATOM 283 CB THR A 23 -6.885 -3.134 -3.622 1.00 0.00 C ATOM 284 OG1 THR A 23 -5.861 -3.046 -4.610 1.00 0.00 O ATOM 285 CG2 THR A 23 -7.466 -4.529 -3.657 1.00 0.00 C ATOM 0 H THR A 23 -8.007 -2.450 -5.935 1.00 0.00 H new ATOM 0 HA THR A 23 -8.748 -2.228 -3.100 1.00 0.00 H new ATOM 0 HB THR A 23 -6.458 -2.930 -2.640 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.268 -3.002 -5.500 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.675 -5.257 -3.477 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.229 -4.625 -2.885 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.913 -4.713 -4.634 1.00 0.00 H new ATOM 293 N THR A 24 -7.558 -0.084 -2.624 1.00 0.00 N ATOM 294 CA THR A 24 -7.117 1.268 -2.427 1.00 0.00 C ATOM 295 C THR A 24 -5.832 1.318 -1.628 1.00 0.00 C ATOM 296 O THR A 24 -5.680 0.581 -0.654 1.00 0.00 O ATOM 297 CB THR A 24 -8.210 2.098 -1.723 1.00 0.00 C ATOM 298 OG1 THR A 24 -8.687 1.419 -0.529 1.00 0.00 O ATOM 299 CG2 THR A 24 -9.366 2.347 -2.663 1.00 0.00 C ATOM 0 H THR A 24 -7.956 -0.524 -1.794 1.00 0.00 H new ATOM 0 HA THR A 24 -6.923 1.698 -3.410 1.00 0.00 H new ATOM 0 HB THR A 24 -7.773 3.053 -1.430 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.026 0.532 -0.771 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.130 2.934 -2.153 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.013 2.893 -3.538 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.791 1.394 -2.978 1.00 0.00 H new ATOM 307 N CYS A 25 -4.905 2.151 -2.045 1.00 0.00 N ATOM 308 CA CYS A 25 -3.685 2.317 -1.302 1.00 0.00 C ATOM 309 C CYS A 25 -3.952 3.250 -0.162 1.00 0.00 C ATOM 310 O CYS A 25 -4.123 4.463 -0.353 1.00 0.00 O ATOM 311 CB CYS A 25 -2.546 2.868 -2.172 1.00 0.00 C ATOM 312 SG CYS A 25 -0.986 3.156 -1.254 1.00 0.00 S ATOM 0 H CYS A 25 -4.975 2.719 -2.889 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.364 1.341 -0.939 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.354 2.170 -2.987 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.868 3.806 -2.625 1.00 0.00 H new ATOM 317 N GLN A 26 -4.019 2.706 1.000 1.00 0.00 N ATOM 318 CA GLN A 26 -4.290 3.470 2.157 1.00 0.00 C ATOM 319 C GLN A 26 -3.048 3.589 2.986 1.00 0.00 C ATOM 320 O GLN A 26 -2.499 2.583 3.455 1.00 0.00 O ATOM 321 CB GLN A 26 -5.428 2.849 2.951 1.00 0.00 C ATOM 322 CG GLN A 26 -6.751 2.828 2.201 1.00 0.00 C ATOM 323 CD GLN A 26 -7.871 2.186 2.987 1.00 0.00 C ATOM 324 OE1 GLN A 26 -7.898 2.232 4.231 1.00 0.00 O ATOM 325 NE2 GLN A 26 -8.805 1.595 2.286 1.00 0.00 N ATOM 0 H GLN A 26 -3.886 1.710 1.173 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.604 4.471 1.862 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.157 1.829 3.222 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.556 3.402 3.881 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.033 3.850 1.947 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.620 2.290 1.262 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.746 1.580 1.268 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.592 1.150 2.758 1.00 0.00 H new ATOM 334 N VAL A 27 -2.573 4.797 3.111 1.00 0.00 N ATOM 335 CA VAL A 27 -1.418 5.085 3.912 1.00 0.00 C ATOM 336 C VAL A 27 -1.868 5.076 5.374 1.00 0.00 C ATOM 337 O VAL A 27 -2.441 6.052 5.885 1.00 0.00 O ATOM 338 CB VAL A 27 -0.780 6.458 3.516 1.00 0.00 C ATOM 339 CG1 VAL A 27 0.494 6.723 4.270 1.00 0.00 C ATOM 340 CG2 VAL A 27 -0.542 6.540 2.012 1.00 0.00 C ATOM 0 H VAL A 27 -2.980 5.614 2.656 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.644 4.334 3.750 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.494 7.234 3.794 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.904 7.686 3.965 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.287 6.739 5.340 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.216 5.936 4.052 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.098 7.505 1.766 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.134 5.741 1.706 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.491 6.433 1.487 1.00 0.00 H new ATOM 350 N LEU A 28 -1.671 3.944 6.011 1.00 0.00 N ATOM 351 CA LEU A 28 -2.157 3.705 7.361 1.00 0.00 C ATOM 352 C LEU A 28 -1.253 4.403 8.339 1.00 0.00 C ATOM 353 O LEU A 28 -1.692 4.987 9.333 1.00 0.00 O ATOM 354 CB LEU A 28 -2.164 2.195 7.661 1.00 0.00 C ATOM 355 CG LEU A 28 -2.832 1.280 6.621 1.00 0.00 C ATOM 356 CD1 LEU A 28 -2.821 -0.158 7.091 1.00 0.00 C ATOM 357 CD2 LEU A 28 -4.249 1.720 6.321 1.00 0.00 C ATOM 0 H LEU A 28 -1.166 3.154 5.608 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.173 4.090 7.451 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.131 1.869 7.785 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.664 2.042 8.618 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.254 1.356 5.700 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.298 -0.789 6.341 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.792 -0.485 7.239 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.365 -0.237 8.032 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.689 1.050 5.582 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.841 1.690 7.236 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.239 2.737 5.929 1.00 0.00 H new ATOM 369 N ASN A 29 0.000 4.342 8.031 1.00 0.00 N ATOM 370 CA ASN A 29 1.057 4.951 8.783 1.00 0.00 C ATOM 371 C ASN A 29 1.881 5.623 7.724 1.00 0.00 C ATOM 372 O ASN A 29 1.738 5.237 6.575 1.00 0.00 O ATOM 373 CB ASN A 29 1.905 3.878 9.486 1.00 0.00 C ATOM 374 CG ASN A 29 1.133 2.934 10.380 1.00 0.00 C ATOM 375 OD1 ASN A 29 0.718 1.823 9.832 1.00 0.00 O flip ATOM 376 ND2 ASN A 29 0.924 3.194 11.555 1.00 0.00 N flip ATOM 0 H ASN A 29 0.336 3.842 7.208 1.00 0.00 H new ATOM 0 HA ASN A 29 0.694 5.627 9.557 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.424 3.292 8.727 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.670 4.375 10.083 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.262 4.071 11.951 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.411 2.534 12.140 1.00 0.00 H new ATOM 383 N PRO A 30 2.784 6.570 8.031 1.00 0.00 N ATOM 384 CA PRO A 30 3.479 7.328 6.982 1.00 0.00 C ATOM 385 C PRO A 30 4.323 6.444 6.070 1.00 0.00 C ATOM 386 O PRO A 30 4.513 6.753 4.889 1.00 0.00 O ATOM 387 CB PRO A 30 4.393 8.289 7.732 1.00 0.00 C ATOM 388 CG PRO A 30 3.935 8.271 9.158 1.00 0.00 C ATOM 389 CD PRO A 30 3.234 6.959 9.380 1.00 0.00 C ATOM 0 HA PRO A 30 2.755 7.823 6.335 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.435 7.977 7.653 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.328 9.294 7.315 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.782 8.375 9.836 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.263 9.106 9.357 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.905 6.214 9.809 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.394 7.065 10.067 1.00 0.00 H new ATOM 397 N TYR A 31 4.815 5.344 6.605 1.00 0.00 N ATOM 398 CA TYR A 31 5.675 4.481 5.843 1.00 0.00 C ATOM 399 C TYR A 31 4.949 3.188 5.460 1.00 0.00 C ATOM 400 O TYR A 31 5.311 2.519 4.477 1.00 0.00 O ATOM 401 CB TYR A 31 6.944 4.173 6.645 1.00 0.00 C ATOM 402 CG TYR A 31 7.648 5.413 7.177 1.00 0.00 C ATOM 403 CD1 TYR A 31 7.318 5.950 8.419 1.00 0.00 C ATOM 404 CD2 TYR A 31 8.633 6.039 6.446 1.00 0.00 C ATOM 405 CE1 TYR A 31 7.957 7.070 8.903 1.00 0.00 C ATOM 406 CE2 TYR A 31 9.275 7.158 6.922 1.00 0.00 C ATOM 407 CZ TYR A 31 8.934 7.669 8.148 1.00 0.00 C ATOM 408 OH TYR A 31 9.576 8.782 8.626 1.00 0.00 O ATOM 0 H TYR A 31 4.631 5.034 7.559 1.00 0.00 H new ATOM 0 HA TYR A 31 5.955 4.991 4.921 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.685 3.525 7.483 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.636 3.616 6.013 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.548 5.480 9.013 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.907 5.643 5.479 1.00 0.00 H new ATOM 0 HE1 TYR A 31 7.691 7.474 9.869 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.045 7.633 6.332 1.00 0.00 H new ATOM 0 HH TYR A 31 10.240 9.083 7.971 1.00 0.00 H new ATOM 418 N TYR A 32 3.932 2.829 6.214 1.00 0.00 N ATOM 419 CA TYR A 32 3.173 1.641 5.901 1.00 0.00 C ATOM 420 C TYR A 32 1.848 1.996 5.250 1.00 0.00 C ATOM 421 O TYR A 32 0.945 2.551 5.896 1.00 0.00 O ATOM 422 CB TYR A 32 2.930 0.782 7.142 1.00 0.00 C ATOM 423 CG TYR A 32 2.281 -0.563 6.843 1.00 0.00 C ATOM 424 CD1 TYR A 32 3.034 -1.609 6.323 1.00 0.00 C ATOM 425 CD2 TYR A 32 0.926 -0.790 7.088 1.00 0.00 C ATOM 426 CE1 TYR A 32 2.464 -2.842 6.059 1.00 0.00 C ATOM 427 CE2 TYR A 32 0.353 -2.021 6.820 1.00 0.00 C ATOM 428 CZ TYR A 32 1.124 -3.040 6.309 1.00 0.00 C ATOM 429 OH TYR A 32 0.552 -4.277 6.063 1.00 0.00 O ATOM 0 H TYR A 32 3.615 3.338 7.039 1.00 0.00 H new ATOM 0 HA TYR A 32 3.768 1.060 5.196 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.881 0.611 7.646 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.296 1.334 7.836 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.084 -1.457 6.121 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.317 0.005 7.492 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.066 -3.644 5.659 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.698 -2.182 7.012 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.400 -4.249 6.293 1.00 0.00 H new ATOM 439 N SER A 33 1.716 1.629 4.024 1.00 0.00 N ATOM 440 CA SER A 33 0.504 1.825 3.290 1.00 0.00 C ATOM 441 C SER A 33 0.101 0.484 2.757 1.00 0.00 C ATOM 442 O SER A 33 0.966 -0.294 2.352 1.00 0.00 O ATOM 443 CB SER A 33 0.743 2.795 2.156 1.00 0.00 C ATOM 444 OG SER A 33 1.330 3.976 2.638 1.00 0.00 O ATOM 0 H SER A 33 2.457 1.176 3.489 1.00 0.00 H new ATOM 0 HA SER A 33 -0.281 2.241 3.922 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.391 2.338 1.408 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.200 3.026 1.661 1.00 0.00 H new ATOM 0 HG SER A 33 1.380 3.941 3.616 1.00 0.00 H new ATOM 450 N GLN A 34 -1.156 0.195 2.756 1.00 0.00 N ATOM 451 CA GLN A 34 -1.602 -1.104 2.366 1.00 0.00 C ATOM 452 C GLN A 34 -2.738 -0.985 1.368 1.00 0.00 C ATOM 453 O GLN A 34 -3.464 0.005 1.371 1.00 0.00 O ATOM 454 CB GLN A 34 -2.021 -1.876 3.620 1.00 0.00 C ATOM 455 CG GLN A 34 -2.320 -3.341 3.403 1.00 0.00 C ATOM 456 CD GLN A 34 -2.572 -4.065 4.699 1.00 0.00 C ATOM 457 OE1 GLN A 34 -3.065 -3.497 5.650 1.00 0.00 O ATOM 458 NE2 GLN A 34 -2.193 -5.308 4.759 1.00 0.00 N ATOM 0 H GLN A 34 -1.898 0.842 3.022 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.798 -1.652 1.874 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.228 -1.790 4.363 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.906 -1.400 4.042 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.192 -3.441 2.757 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.483 -3.808 2.884 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -1.782 -5.756 3.940 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.307 -5.835 5.625 1.00 0.00 H new ATOM 467 N CYS A 35 -2.850 -1.957 0.499 1.00 0.00 N ATOM 468 CA CYS A 35 -3.897 -1.982 -0.489 1.00 0.00 C ATOM 469 C CYS A 35 -5.113 -2.686 0.065 1.00 0.00 C ATOM 470 O CYS A 35 -5.127 -3.915 0.201 1.00 0.00 O ATOM 471 CB CYS A 35 -3.416 -2.704 -1.743 1.00 0.00 C ATOM 472 SG CYS A 35 -1.956 -1.958 -2.507 1.00 0.00 S ATOM 0 H CYS A 35 -2.216 -2.755 0.457 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.161 -0.956 -0.746 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.192 -3.740 -1.490 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.226 -2.722 -2.472 1.00 0.00 H new ATOM 477 N LEU A 36 -6.112 -1.935 0.386 1.00 0.00 N ATOM 478 CA LEU A 36 -7.327 -2.479 0.910 1.00 0.00 C ATOM 479 C LEU A 36 -8.400 -2.375 -0.130 1.00 0.00 C ATOM 480 O LEU A 36 -8.776 -1.248 -0.512 1.00 0.00 O ATOM 481 CB LEU A 36 -7.767 -1.828 2.244 1.00 0.00 C ATOM 482 CG LEU A 36 -6.822 -1.987 3.462 1.00 0.00 C ATOM 483 CD1 LEU A 36 -6.324 -3.413 3.625 1.00 0.00 C ATOM 484 CD2 LEU A 36 -5.682 -0.993 3.436 1.00 0.00 C ATOM 485 OXT LEU A 36 -8.875 -3.410 -0.596 1.00 0.00 O ATOM 0 H LEU A 36 -6.112 -0.919 0.293 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.145 -3.527 1.150 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -7.912 -0.762 2.067 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.739 -2.241 2.516 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.420 -1.760 4.344 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.666 -3.472 4.492 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.173 -4.081 3.768 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.775 -3.711 2.732 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.048 -1.144 4.309 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.093 -1.138 2.530 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.083 0.021 3.449 1.00 0.00 H new TER 497 LEU A 36