USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 212 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 Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -138:sc= 0.0223 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0339 X(o=-0.034,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -3.586 -1.458 -14.545 1.00 0.00 N ATOM 2 CA PRO A 1 -2.986 -0.106 -14.640 1.00 0.00 C ATOM 3 C PRO A 1 -1.695 -0.036 -13.820 1.00 0.00 C ATOM 4 O PRO A 1 -1.288 -0.999 -13.200 1.00 0.00 O ATOM 5 CB PRO A 1 -4.050 0.812 -14.050 1.00 0.00 C ATOM 6 CG PRO A 1 -4.857 -0.050 -13.133 1.00 0.00 C ATOM 7 CD PRO A 1 -4.438 -1.484 -13.349 1.00 0.00 C ATOM 0 H2 PRO A 1 -2.858 -2.169 -14.481 1.00 0.00 H new ATOM 0 H3 PRO A 1 -4.134 -1.666 -15.380 1.00 0.00 H new ATOM 0 HA PRO A 1 -2.717 0.167 -15.660 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -3.596 1.643 -13.510 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -4.674 1.244 -14.833 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -4.695 0.242 -12.095 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -5.921 0.070 -13.336 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -3.895 -1.870 -12.486 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -5.304 -2.130 -13.496 1.00 0.00 H new ATOM 17 N ALA A 2 -1.046 1.096 -13.812 1.00 0.00 N ATOM 18 CA ALA A 2 0.218 1.228 -13.033 1.00 0.00 C ATOM 19 C ALA A 2 0.050 2.270 -11.924 1.00 0.00 C ATOM 20 O ALA A 2 0.855 3.169 -11.777 1.00 0.00 O ATOM 21 CB ALA A 2 1.263 1.688 -14.048 1.00 0.00 C ATOM 0 H ALA A 2 -1.337 1.936 -14.312 1.00 0.00 H new ATOM 0 HA ALA A 2 0.504 0.294 -12.549 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.225 1.809 -13.550 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.354 0.944 -14.839 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.956 2.640 -14.480 1.00 0.00 H new ATOM 27 N ILE A 3 -0.991 2.158 -11.143 1.00 0.00 N ATOM 28 CA ILE A 3 -1.209 3.144 -10.047 1.00 0.00 C ATOM 29 C ILE A 3 -0.680 2.588 -8.722 1.00 0.00 C ATOM 30 O ILE A 3 0.019 3.261 -7.990 1.00 0.00 O ATOM 31 CB ILE A 3 -2.724 3.335 -9.981 1.00 0.00 C ATOM 32 CG1 ILE A 3 -3.273 3.528 -11.396 1.00 0.00 C ATOM 33 CG2 ILE A 3 -3.048 4.568 -9.136 1.00 0.00 C ATOM 34 CD1 ILE A 3 -4.792 3.701 -11.335 1.00 0.00 C ATOM 0 H ILE A 3 -1.699 1.427 -11.217 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.687 4.084 -10.228 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.182 2.456 -9.528 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.815 4.402 -11.859 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.019 2.669 -12.016 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.129 4.704 -9.089 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.656 4.432 -8.128 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.591 5.449 -9.587 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.183 3.839 -12.343 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.242 2.814 -10.889 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.035 4.574 -10.729 1.00 0.00 H new ATOM 46 N TYR A 4 -1.009 1.364 -8.406 1.00 0.00 N ATOM 47 CA TYR A 4 -0.523 0.769 -7.126 1.00 0.00 C ATOM 48 C TYR A 4 0.719 -0.068 -7.380 1.00 0.00 C ATOM 49 O TYR A 4 1.068 -0.950 -6.621 1.00 0.00 O ATOM 50 CB TYR A 4 -1.668 -0.108 -6.643 1.00 0.00 C ATOM 51 CG TYR A 4 -2.170 0.412 -5.323 1.00 0.00 C ATOM 52 CD1 TYR A 4 -1.370 0.301 -4.180 1.00 0.00 C ATOM 53 CD2 TYR A 4 -3.433 1.004 -5.239 1.00 0.00 C ATOM 54 CE1 TYR A 4 -1.835 0.781 -2.951 1.00 0.00 C ATOM 55 CE2 TYR A 4 -3.900 1.486 -4.011 1.00 0.00 C ATOM 56 CZ TYR A 4 -3.100 1.375 -2.866 1.00 0.00 C ATOM 57 OH TYR A 4 -3.560 1.849 -1.653 1.00 0.00 O ATOM 0 H TYR A 4 -1.592 0.751 -8.977 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.252 1.527 -6.391 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -2.474 -0.110 -7.377 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -1.332 -1.139 -6.536 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.393 -0.155 -4.247 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.049 1.090 -6.122 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.219 0.693 -2.068 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -4.876 1.943 -3.946 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.455 2.232 -1.769 1.00 0.00 H new ATOM 67 N ILE A 5 1.380 0.217 -8.446 1.00 0.00 N ATOM 68 CA ILE A 5 2.617 -0.536 -8.796 1.00 0.00 C ATOM 69 C ILE A 5 3.847 0.238 -8.340 1.00 0.00 C ATOM 70 O ILE A 5 4.921 0.123 -8.895 1.00 0.00 O ATOM 71 CB ILE A 5 2.592 -0.640 -10.312 1.00 0.00 C ATOM 72 CG1 ILE A 5 1.344 -1.410 -10.750 1.00 0.00 C ATOM 73 CG2 ILE A 5 3.848 -1.369 -10.791 1.00 0.00 C ATOM 74 CD1 ILE A 5 1.528 -2.900 -10.461 1.00 0.00 C ATOM 0 H ILE A 5 1.121 0.949 -9.107 1.00 0.00 H new ATOM 0 HA ILE A 5 2.658 -1.514 -8.317 1.00 0.00 H new ATOM 0 HB ILE A 5 2.568 0.359 -10.748 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.468 -1.033 -10.221 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.165 -1.256 -11.814 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.832 -1.445 -11.878 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.732 -0.814 -10.479 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.876 -2.369 -10.358 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.637 -3.444 -10.774 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.393 -3.273 -11.010 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.685 -3.047 -9.392 1.00 0.00 H new ATOM 86 N GLY A 6 3.681 1.024 -7.331 1.00 0.00 N ATOM 87 CA GLY A 6 4.818 1.829 -6.806 1.00 0.00 C ATOM 88 C GLY A 6 4.529 3.317 -7.020 1.00 0.00 C ATOM 89 O GLY A 6 5.388 4.158 -6.842 1.00 0.00 O ATOM 0 H GLY A 6 2.799 1.151 -6.835 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.964 1.624 -5.745 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.741 1.550 -7.314 1.00 0.00 H new ATOM 93 N ALA A 7 3.325 3.647 -7.399 1.00 0.00 N ATOM 94 CA ALA A 7 2.981 5.081 -7.622 1.00 0.00 C ATOM 95 C ALA A 7 2.047 5.578 -6.516 1.00 0.00 C ATOM 96 O ALA A 7 1.281 6.502 -6.705 1.00 0.00 O ATOM 97 CB ALA A 7 2.271 5.112 -8.977 1.00 0.00 C ATOM 0 H ALA A 7 2.565 2.987 -7.564 1.00 0.00 H new ATOM 0 HA ALA A 7 3.861 5.724 -7.608 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.985 6.137 -9.214 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.943 4.735 -9.748 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.379 4.487 -8.935 1.00 0.00 H new ATOM 103 N THR A 8 2.108 4.975 -5.359 1.00 0.00 N ATOM 104 CA THR A 8 1.226 5.417 -4.241 1.00 0.00 C ATOM 105 C THR A 8 1.969 6.408 -3.343 1.00 0.00 C ATOM 106 O THR A 8 3.182 6.435 -3.304 1.00 0.00 O ATOM 107 CB THR A 8 0.890 4.139 -3.472 1.00 0.00 C ATOM 108 OG1 THR A 8 1.137 3.011 -4.299 1.00 0.00 O ATOM 109 CG2 THR A 8 -0.583 4.159 -3.061 1.00 0.00 C ATOM 0 H THR A 8 2.730 4.197 -5.140 1.00 0.00 H new ATOM 0 HA THR A 8 0.329 5.924 -4.597 1.00 0.00 H new ATOM 0 HB THR A 8 1.513 4.079 -2.579 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.414 2.359 -4.187 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.820 3.247 -2.513 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.772 5.024 -2.425 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.208 4.220 -3.952 1.00 0.00 H new ATOM 117 N VAL A 9 1.250 7.225 -2.623 1.00 0.00 N ATOM 118 CA VAL A 9 1.919 8.216 -1.730 1.00 0.00 C ATOM 119 C VAL A 9 2.548 7.509 -0.526 1.00 0.00 C ATOM 120 O VAL A 9 3.745 7.303 -0.472 1.00 0.00 O ATOM 121 CB VAL A 9 0.800 9.158 -1.278 1.00 0.00 C ATOM 122 CG1 VAL A 9 1.253 9.942 -0.046 1.00 0.00 C ATOM 123 CG2 VAL A 9 0.473 10.136 -2.410 1.00 0.00 C ATOM 0 H VAL A 9 0.230 7.250 -2.614 1.00 0.00 H new ATOM 0 HA VAL A 9 2.723 8.750 -2.236 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.086 8.574 -1.029 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.454 10.612 0.273 1.00 0.00 H new ATOM 0 HG12 VAL A 9 1.489 9.248 0.761 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.140 10.526 -0.292 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -0.324 10.808 -2.091 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.361 10.717 -2.657 1.00 0.00 H new ATOM 0 HG23 VAL A 9 0.148 9.580 -3.289 1.00 0.00 H new ATOM 133 N GLY A 10 1.749 7.138 0.440 1.00 0.00 N ATOM 134 CA GLY A 10 2.295 6.448 1.644 1.00 0.00 C ATOM 135 C GLY A 10 3.352 5.428 1.219 1.00 0.00 C ATOM 136 O GLY A 10 3.028 4.349 0.764 1.00 0.00 O ATOM 0 H GLY A 10 0.740 7.284 0.446 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.733 7.177 2.326 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.491 5.949 2.185 1.00 0.00 H new ATOM 140 N PRO A 11 4.590 5.811 1.380 1.00 0.00 N ATOM 141 CA PRO A 11 5.717 4.923 1.007 1.00 0.00 C ATOM 142 C PRO A 11 5.895 3.817 2.052 1.00 0.00 C ATOM 143 O PRO A 11 5.936 2.647 1.727 1.00 0.00 O ATOM 144 CB PRO A 11 6.921 5.858 0.998 1.00 0.00 C ATOM 145 CG PRO A 11 6.554 6.980 1.921 1.00 0.00 C ATOM 146 CD PRO A 11 5.050 7.095 1.919 1.00 0.00 C ATOM 0 HA PRO A 11 5.567 4.419 0.052 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.820 5.345 1.339 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.126 6.226 -0.007 1.00 0.00 H new ATOM 0 HG2 PRO A 11 6.922 6.784 2.928 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.010 7.913 1.591 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.663 7.267 2.923 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.715 7.929 1.302 1.00 0.00 H new ATOM 154 N SER A 12 6.003 4.178 3.300 1.00 0.00 N ATOM 155 CA SER A 12 6.183 3.147 4.361 1.00 0.00 C ATOM 156 C SER A 12 4.971 2.209 4.403 1.00 0.00 C ATOM 157 O SER A 12 5.099 1.010 4.249 1.00 0.00 O ATOM 158 CB SER A 12 6.295 3.936 5.665 1.00 0.00 C ATOM 159 OG SER A 12 7.646 4.330 5.860 1.00 0.00 O ATOM 0 H SER A 12 5.974 5.142 3.632 1.00 0.00 H new ATOM 0 HA SER A 12 7.059 2.523 4.185 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.650 4.814 5.629 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.957 3.326 6.503 1.00 0.00 H new ATOM 0 HG SER A 12 7.721 4.838 6.695 1.00 0.00 H new ATOM 165 N VAL A 13 3.800 2.743 4.611 1.00 0.00 N ATOM 166 CA VAL A 13 2.586 1.879 4.663 1.00 0.00 C ATOM 167 C VAL A 13 2.585 0.891 3.493 1.00 0.00 C ATOM 168 O VAL A 13 2.132 -0.230 3.615 1.00 0.00 O ATOM 169 CB VAL A 13 1.406 2.844 4.551 1.00 0.00 C ATOM 170 CG1 VAL A 13 0.103 2.049 4.450 1.00 0.00 C ATOM 171 CG2 VAL A 13 1.362 3.737 5.792 1.00 0.00 C ATOM 0 H VAL A 13 3.630 3.740 4.747 1.00 0.00 H new ATOM 0 HA VAL A 13 2.542 1.286 5.577 1.00 0.00 H new ATOM 0 HB VAL A 13 1.524 3.461 3.660 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.738 2.738 4.370 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.134 1.410 3.567 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.017 1.432 5.340 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.521 4.426 5.715 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.243 3.118 6.681 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.290 4.304 5.866 1.00 0.00 H new ATOM 181 N TRP A 14 3.089 1.296 2.361 1.00 0.00 N ATOM 182 CA TRP A 14 3.114 0.380 1.184 1.00 0.00 C ATOM 183 C TRP A 14 4.096 -0.771 1.429 1.00 0.00 C ATOM 184 O TRP A 14 3.730 -1.929 1.399 1.00 0.00 O ATOM 185 CB TRP A 14 3.583 1.252 0.017 1.00 0.00 C ATOM 186 CG TRP A 14 4.035 0.385 -1.115 1.00 0.00 C ATOM 187 CD1 TRP A 14 5.259 0.435 -1.691 1.00 0.00 C ATOM 188 CD2 TRP A 14 3.296 -0.659 -1.813 1.00 0.00 C ATOM 189 NE1 TRP A 14 5.317 -0.511 -2.699 1.00 0.00 N ATOM 190 CE2 TRP A 14 4.132 -1.210 -2.813 1.00 0.00 C ATOM 191 CE3 TRP A 14 1.995 -1.175 -1.678 1.00 0.00 C ATOM 192 CZ2 TRP A 14 3.692 -2.238 -3.649 1.00 0.00 C ATOM 193 CZ3 TRP A 14 1.549 -2.209 -2.517 1.00 0.00 C ATOM 194 CH2 TRP A 14 2.396 -2.739 -3.501 1.00 0.00 C ATOM 0 H TRP A 14 3.485 2.222 2.199 1.00 0.00 H new ATOM 0 HA TRP A 14 2.142 -0.072 0.989 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.772 1.902 -0.312 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.399 1.899 0.340 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.059 1.104 -1.410 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.135 -0.672 -3.286 1.00 0.00 H new ATOM 0 HE3 TRP A 14 1.334 -0.773 -0.924 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.349 -2.643 -4.405 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.548 -2.598 -2.404 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.047 -3.534 -4.144 1.00 0.00 H new ATOM 205 N ALA A 15 5.341 -0.460 1.671 1.00 0.00 N ATOM 206 CA ALA A 15 6.345 -1.536 1.914 1.00 0.00 C ATOM 207 C ALA A 15 5.891 -2.439 3.065 1.00 0.00 C ATOM 208 O ALA A 15 6.298 -3.580 3.169 1.00 0.00 O ATOM 209 CB ALA A 15 7.631 -0.798 2.286 1.00 0.00 C ATOM 0 H ALA A 15 5.706 0.492 1.711 1.00 0.00 H new ATOM 0 HA ALA A 15 6.479 -2.179 1.044 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.422 -1.522 2.481 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.929 -0.148 1.463 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.460 -0.197 3.179 1.00 0.00 H new ATOM 215 N TYR A 16 5.052 -1.938 3.930 1.00 0.00 N ATOM 216 CA TYR A 16 4.574 -2.770 5.072 1.00 0.00 C ATOM 217 C TYR A 16 3.488 -3.743 4.603 1.00 0.00 C ATOM 218 O TYR A 16 3.464 -4.895 4.987 1.00 0.00 O ATOM 219 CB TYR A 16 4.000 -1.771 6.077 1.00 0.00 C ATOM 220 CG TYR A 16 4.373 -2.189 7.479 1.00 0.00 C ATOM 221 CD1 TYR A 16 5.722 -2.308 7.840 1.00 0.00 C ATOM 222 CD2 TYR A 16 3.371 -2.456 8.421 1.00 0.00 C ATOM 223 CE1 TYR A 16 6.067 -2.694 9.141 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.718 -2.843 9.721 1.00 0.00 C ATOM 225 CZ TYR A 16 5.066 -2.961 10.082 1.00 0.00 C ATOM 226 OH TYR A 16 5.406 -3.341 11.363 1.00 0.00 O ATOM 0 H TYR A 16 4.677 -0.990 3.896 1.00 0.00 H new ATOM 0 HA TYR A 16 5.373 -3.372 5.505 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.384 -0.772 5.871 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.916 -1.723 5.978 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.495 -2.102 7.115 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.331 -2.363 8.144 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.107 -2.786 9.419 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.945 -3.051 10.446 1.00 0.00 H new ATOM 0 HH TYR A 16 4.591 -3.486 11.888 1.00 0.00 H new ATOM 236 N LEU A 17 2.591 -3.288 3.770 1.00 0.00 N ATOM 237 CA LEU A 17 1.510 -4.185 3.275 1.00 0.00 C ATOM 238 C LEU A 17 2.101 -5.226 2.315 1.00 0.00 C ATOM 239 O LEU A 17 1.570 -6.306 2.148 1.00 0.00 O ATOM 240 CB LEU A 17 0.510 -3.240 2.580 1.00 0.00 C ATOM 241 CG LEU A 17 0.210 -3.702 1.149 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.548 -5.031 1.190 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.646 -2.650 0.442 1.00 0.00 C ATOM 0 H LEU A 17 2.561 -2.334 3.411 1.00 0.00 H new ATOM 0 HA LEU A 17 1.020 -4.755 4.064 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.416 -3.201 3.154 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.915 -2.228 2.560 1.00 0.00 H new ATOM 0 HG LEU A 17 1.146 -3.834 0.607 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.761 -5.360 0.173 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.061 -5.782 1.694 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.484 -4.899 1.733 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.859 -2.978 -0.575 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.582 -2.518 0.985 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.107 -1.703 0.412 1.00 0.00 H new ATOM 255 N VAL A 18 3.197 -4.907 1.686 1.00 0.00 N ATOM 256 CA VAL A 18 3.824 -5.875 0.742 1.00 0.00 C ATOM 257 C VAL A 18 4.696 -6.869 1.511 1.00 0.00 C ATOM 258 O VAL A 18 4.760 -8.037 1.185 1.00 0.00 O ATOM 259 CB VAL A 18 4.679 -5.023 -0.195 1.00 0.00 C ATOM 260 CG1 VAL A 18 5.209 -5.894 -1.336 1.00 0.00 C ATOM 261 CG2 VAL A 18 3.828 -3.889 -0.775 1.00 0.00 C ATOM 0 H VAL A 18 3.687 -4.018 1.784 1.00 0.00 H new ATOM 0 HA VAL A 18 3.083 -6.458 0.195 1.00 0.00 H new ATOM 0 HB VAL A 18 5.516 -4.602 0.362 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.819 -5.286 -2.004 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.815 -6.702 -0.926 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.371 -6.315 -1.892 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.438 -3.281 -1.443 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.990 -4.310 -1.331 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.449 -3.267 0.036 1.00 0.00 H new ATOM 271 N ALA A 19 5.366 -6.414 2.535 1.00 0.00 N ATOM 272 CA ALA A 19 6.231 -7.335 3.327 1.00 0.00 C ATOM 273 C ALA A 19 5.363 -8.266 4.178 1.00 0.00 C ATOM 274 O ALA A 19 5.786 -9.332 4.577 1.00 0.00 O ATOM 275 CB ALA A 19 7.073 -6.420 4.220 1.00 0.00 C ATOM 0 H ALA A 19 5.352 -5.446 2.857 1.00 0.00 H new ATOM 0 HA ALA A 19 6.853 -7.968 2.694 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.738 -7.025 4.836 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.665 -5.749 3.598 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.416 -5.834 4.863 1.00 0.00 H new ATOM 281 N LEU A 20 4.152 -7.868 4.457 1.00 0.00 N ATOM 282 CA LEU A 20 3.254 -8.729 5.280 1.00 0.00 C ATOM 283 C LEU A 20 2.489 -9.707 4.384 1.00 0.00 C ATOM 284 O LEU A 20 2.504 -10.902 4.598 1.00 0.00 O ATOM 285 CB LEU A 20 2.288 -7.757 5.960 1.00 0.00 C ATOM 286 CG LEU A 20 2.854 -7.337 7.316 1.00 0.00 C ATOM 287 CD1 LEU A 20 2.265 -5.985 7.719 1.00 0.00 C ATOM 288 CD2 LEU A 20 2.488 -8.385 8.369 1.00 0.00 C ATOM 0 H LEU A 20 3.745 -6.984 4.151 1.00 0.00 H new ATOM 0 HA LEU A 20 3.807 -9.329 6.003 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.135 -6.880 5.331 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.314 -8.228 6.091 1.00 0.00 H new ATOM 0 HG LEU A 20 3.939 -7.255 7.246 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.669 -5.686 8.686 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.525 -5.237 6.970 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.180 -6.067 7.788 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.892 -8.085 9.336 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.403 -8.468 8.438 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.908 -9.350 8.084 1.00 0.00 H new ATOM 300 N VAL A 21 1.818 -9.205 3.381 1.00 0.00 N ATOM 301 CA VAL A 21 1.049 -10.105 2.474 1.00 0.00 C ATOM 302 C VAL A 21 1.993 -11.081 1.766 1.00 0.00 C ATOM 303 O VAL A 21 1.573 -12.085 1.227 1.00 0.00 O ATOM 304 CB VAL A 21 0.388 -9.173 1.460 1.00 0.00 C ATOM 305 CG1 VAL A 21 -0.223 -10.001 0.327 1.00 0.00 C ATOM 306 CG2 VAL A 21 -0.715 -8.370 2.153 1.00 0.00 C ATOM 0 H VAL A 21 1.770 -8.212 3.151 1.00 0.00 H new ATOM 0 HA VAL A 21 0.319 -10.707 3.015 1.00 0.00 H new ATOM 0 HB VAL A 21 1.135 -8.492 1.051 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.695 -9.336 -0.396 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.560 -10.577 -0.166 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.970 -10.681 0.736 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.188 -7.704 1.431 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.461 -9.053 2.560 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.283 -7.781 2.962 1.00 0.00 H new ATOM 316 N GLY A 22 3.268 -10.796 1.766 1.00 0.00 N ATOM 317 CA GLY A 22 4.234 -11.709 1.092 1.00 0.00 C ATOM 318 C GLY A 22 4.415 -12.974 1.934 1.00 0.00 C ATOM 319 O GLY A 22 4.682 -14.041 1.419 1.00 0.00 O ATOM 0 H GLY A 22 3.681 -9.972 2.203 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.871 -11.970 0.098 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.193 -11.207 0.960 1.00 0.00 H new ATOM 323 N ALA A 23 4.271 -12.863 3.227 1.00 0.00 N ATOM 324 CA ALA A 23 4.436 -14.060 4.103 1.00 0.00 C ATOM 325 C ALA A 23 3.281 -15.041 3.883 1.00 0.00 C ATOM 326 O ALA A 23 3.382 -16.212 4.192 1.00 0.00 O ATOM 327 CB ALA A 23 4.411 -13.513 5.530 1.00 0.00 C ATOM 0 H ALA A 23 4.046 -11.996 3.715 1.00 0.00 H new ATOM 0 HA ALA A 23 5.357 -14.603 3.891 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.527 -14.335 6.237 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.227 -12.803 5.662 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.461 -13.011 5.711 1.00 0.00 H new ATOM 333 N ALA A 24 2.184 -14.572 3.353 1.00 0.00 N ATOM 334 CA ALA A 24 1.024 -15.479 3.116 1.00 0.00 C ATOM 335 C ALA A 24 1.152 -16.153 1.748 1.00 0.00 C ATOM 336 O ALA A 24 0.520 -17.154 1.477 1.00 0.00 O ATOM 337 CB ALA A 24 -0.203 -14.570 3.155 1.00 0.00 C ATOM 0 H ALA A 24 2.041 -13.601 3.074 1.00 0.00 H new ATOM 0 HA ALA A 24 0.963 -16.276 3.857 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.101 -15.164 2.988 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.265 -14.084 4.129 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.119 -13.812 2.376 1.00 0.00 H new ATOM 343 N ALA A 25 1.969 -15.614 0.884 1.00 0.00 N ATOM 344 CA ALA A 25 2.138 -16.225 -0.464 1.00 0.00 C ATOM 345 C ALA A 25 2.994 -17.491 -0.367 1.00 0.00 C ATOM 346 O ALA A 25 3.246 -18.158 -1.350 1.00 0.00 O ATOM 347 CB ALA A 25 2.847 -15.159 -1.297 1.00 0.00 C ATOM 0 H ALA A 25 2.526 -14.777 1.054 1.00 0.00 H new ATOM 0 HA ALA A 25 1.186 -16.519 -0.906 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.008 -15.535 -2.307 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.232 -14.260 -1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.808 -14.920 -0.841 1.00 0.00 H new ATOM 353 N VAL A 26 3.446 -17.823 0.812 1.00 0.00 N ATOM 354 CA VAL A 26 4.287 -19.044 0.970 1.00 0.00 C ATOM 355 C VAL A 26 3.475 -20.163 1.630 1.00 0.00 C ATOM 356 O VAL A 26 3.891 -21.304 1.670 1.00 0.00 O ATOM 357 CB VAL A 26 5.441 -18.613 1.875 1.00 0.00 C ATOM 358 CG1 VAL A 26 6.368 -19.805 2.122 1.00 0.00 C ATOM 359 CG2 VAL A 26 6.227 -17.489 1.197 1.00 0.00 C ATOM 0 H VAL A 26 3.270 -17.302 1.671 1.00 0.00 H new ATOM 0 HA VAL A 26 4.641 -19.430 0.014 1.00 0.00 H new ATOM 0 HB VAL A 26 5.044 -18.258 2.826 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.191 -19.498 2.767 1.00 0.00 H new ATOM 0 HG12 VAL A 26 5.809 -20.607 2.604 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.765 -20.160 1.171 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.050 -17.181 1.841 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.624 -17.845 0.246 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.567 -16.640 1.020 1.00 0.00 H new ATOM 369 N THR A 27 2.322 -19.843 2.149 1.00 0.00 N ATOM 370 CA THR A 27 1.485 -20.888 2.807 1.00 0.00 C ATOM 371 C THR A 27 0.365 -21.341 1.868 1.00 0.00 C ATOM 372 O THR A 27 -0.115 -22.454 1.949 1.00 0.00 O ATOM 373 CB THR A 27 0.905 -20.203 4.045 1.00 0.00 C ATOM 374 OG1 THR A 27 0.139 -21.142 4.787 1.00 0.00 O ATOM 375 CG2 THR A 27 0.010 -19.040 3.614 1.00 0.00 C ATOM 0 H THR A 27 1.923 -18.904 2.147 1.00 0.00 H new ATOM 0 HA THR A 27 2.060 -21.778 3.063 1.00 0.00 H new ATOM 0 HB THR A 27 1.717 -19.823 4.665 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.233 -20.706 5.582 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.403 -18.552 4.497 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.598 -18.321 3.044 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.803 -19.417 2.994 1.00 0.00 H new ATOM 383 N ALA A 28 -0.057 -20.486 0.975 1.00 0.00 N ATOM 384 CA ALA A 28 -1.147 -20.869 0.032 1.00 0.00 C ATOM 385 C ALA A 28 -0.556 -21.469 -1.248 1.00 0.00 C ATOM 386 O ALA A 28 -1.200 -21.514 -2.277 1.00 0.00 O ATOM 387 CB ALA A 28 -1.879 -19.564 -0.276 1.00 0.00 C ATOM 0 H ALA A 28 0.306 -19.540 0.858 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.813 -21.621 0.455 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.699 -19.761 -0.967 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.276 -19.143 0.648 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.185 -18.856 -0.729 1.00 0.00 H new ATOM 393 N ALA A 29 0.663 -21.932 -1.191 1.00 0.00 N ATOM 394 CA ALA A 29 1.290 -22.529 -2.405 1.00 0.00 C ATOM 395 C ALA A 29 1.400 -24.048 -2.250 1.00 0.00 C ATOM 396 O ALA A 29 0.900 -24.622 -1.303 1.00 0.00 O ATOM 397 CB ALA A 29 2.680 -21.895 -2.486 1.00 0.00 C ATOM 0 H ALA A 29 1.251 -21.923 -0.358 1.00 0.00 H new ATOM 0 HA ALA A 29 0.705 -22.344 -3.306 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.207 -22.284 -3.357 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.582 -20.813 -2.575 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.243 -22.135 -1.584 1.00 0.00 H new ATOM 403 N ASN A 30 2.049 -24.703 -3.173 1.00 0.00 N ATOM 404 CA ASN A 30 2.190 -26.185 -3.078 1.00 0.00 C ATOM 405 C ASN A 30 3.103 -26.702 -4.192 1.00 0.00 C ATOM 406 O ASN A 30 3.313 -25.971 -5.147 1.00 0.00 O ATOM 407 CB ASN A 30 0.772 -26.729 -3.250 1.00 0.00 C ATOM 408 CG ASN A 30 0.274 -26.421 -4.663 1.00 0.00 C ATOM 409 OD1 ASN A 30 -0.224 -25.345 -4.924 1.00 0.00 O ATOM 410 ND2 ASN A 30 0.386 -27.330 -5.594 1.00 0.00 N ATOM 411 OXT ASN A 30 3.577 -27.820 -4.072 1.00 0.00 O ATOM 0 H ASN A 30 2.488 -24.277 -3.989 1.00 0.00 H new ATOM 0 HA ASN A 30 2.635 -26.498 -2.133 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.760 -27.805 -3.076 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.107 -26.279 -2.513 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.055 -27.136 -6.539 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.804 -28.234 -5.376 1.00 0.00 H new TER 418 ASN A 30