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 180:sc= 0.0754 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 14.114 22.325 -10.361 1.00 0.00 N ATOM 2 CA PRO A 1 13.056 22.627 -9.347 1.00 0.00 C ATOM 3 C PRO A 1 12.370 21.334 -8.897 1.00 0.00 C ATOM 4 O PRO A 1 12.827 20.245 -9.184 1.00 0.00 O ATOM 5 CB PRO A 1 12.066 23.534 -10.067 1.00 0.00 C ATOM 6 CG PRO A 1 12.242 23.206 -11.503 1.00 0.00 C ATOM 7 CD PRO A 1 13.685 22.839 -11.678 1.00 0.00 C ATOM 0 H2 PRO A 1 14.275 21.319 -10.412 1.00 0.00 H new ATOM 0 H3 PRO A 1 14.997 22.755 -10.086 1.00 0.00 H new ATOM 0 HA PRO A 1 13.464 23.098 -8.453 1.00 0.00 H new ATOM 0 HB2 PRO A 1 11.044 23.346 -9.739 1.00 0.00 H new ATOM 0 HB3 PRO A 1 12.275 24.586 -9.871 1.00 0.00 H new ATOM 0 HG2 PRO A 1 11.593 22.381 -11.796 1.00 0.00 H new ATOM 0 HG3 PRO A 1 11.978 24.057 -12.131 1.00 0.00 H new ATOM 0 HD2 PRO A 1 13.808 22.084 -12.455 1.00 0.00 H new ATOM 0 HD3 PRO A 1 14.278 23.703 -11.976 1.00 0.00 H new ATOM 17 N ALA A 2 11.276 21.445 -8.193 1.00 0.00 N ATOM 18 CA ALA A 2 10.565 20.220 -7.726 1.00 0.00 C ATOM 19 C ALA A 2 9.341 20.604 -6.891 1.00 0.00 C ATOM 20 O ALA A 2 9.287 20.361 -5.702 1.00 0.00 O ATOM 21 CB ALA A 2 11.586 19.473 -6.868 1.00 0.00 C ATOM 0 H ALA A 2 10.845 22.329 -7.922 1.00 0.00 H new ATOM 0 HA ALA A 2 10.205 19.611 -8.555 1.00 0.00 H new ATOM 0 HB1 ALA A 2 11.138 18.556 -6.485 1.00 0.00 H new ATOM 0 HB2 ALA A 2 12.458 19.226 -7.473 1.00 0.00 H new ATOM 0 HB3 ALA A 2 11.891 20.104 -6.033 1.00 0.00 H new ATOM 27 N ILE A 3 8.355 21.201 -7.503 1.00 0.00 N ATOM 28 CA ILE A 3 7.137 21.598 -6.740 1.00 0.00 C ATOM 29 C ILE A 3 6.469 20.359 -6.139 1.00 0.00 C ATOM 30 O ILE A 3 6.746 19.974 -5.020 1.00 0.00 O ATOM 31 CB ILE A 3 6.220 22.258 -7.771 1.00 0.00 C ATOM 32 CG1 ILE A 3 6.859 23.561 -8.258 1.00 0.00 C ATOM 33 CG2 ILE A 3 4.867 22.564 -7.127 1.00 0.00 C ATOM 34 CD1 ILE A 3 6.173 24.018 -9.547 1.00 0.00 C ATOM 0 H ILE A 3 8.340 21.431 -8.497 1.00 0.00 H new ATOM 0 HA ILE A 3 7.366 22.270 -5.913 1.00 0.00 H new ATOM 0 HB ILE A 3 6.076 21.584 -8.616 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.767 24.331 -7.492 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.924 23.412 -8.434 1.00 0.00 H new ATOM 0 HG21 ILE A 3 4.213 23.034 -7.861 1.00 0.00 H new ATOM 0 HG22 ILE A 3 4.413 21.637 -6.777 1.00 0.00 H new ATOM 0 HG23 ILE A 3 5.010 23.239 -6.283 1.00 0.00 H new ATOM 0 HD11 ILE A 3 6.629 24.946 -9.893 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.288 23.250 -10.312 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.113 24.184 -9.356 1.00 0.00 H new ATOM 46 N TYR A 4 5.591 19.730 -6.871 1.00 0.00 N ATOM 47 CA TYR A 4 4.910 18.514 -6.339 1.00 0.00 C ATOM 48 C TYR A 4 5.636 17.264 -6.812 1.00 0.00 C ATOM 49 O TYR A 4 5.086 16.183 -6.873 1.00 0.00 O ATOM 50 CB TYR A 4 3.506 18.564 -6.917 1.00 0.00 C ATOM 51 CG TYR A 4 2.514 18.747 -5.799 1.00 0.00 C ATOM 52 CD1 TYR A 4 2.571 17.916 -4.673 1.00 0.00 C ATOM 53 CD2 TYR A 4 1.538 19.745 -5.885 1.00 0.00 C ATOM 54 CE1 TYR A 4 1.650 18.085 -3.632 1.00 0.00 C ATOM 55 CE2 TYR A 4 0.616 19.912 -4.845 1.00 0.00 C ATOM 56 CZ TYR A 4 0.672 19.082 -3.720 1.00 0.00 C ATOM 57 OH TYR A 4 -0.237 19.248 -2.694 1.00 0.00 O ATOM 0 H TYR A 4 5.315 20.005 -7.814 1.00 0.00 H new ATOM 0 HA TYR A 4 4.900 18.487 -5.249 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.423 19.384 -7.630 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.292 17.645 -7.462 1.00 0.00 H new ATOM 0 HD1 TYR A 4 3.325 17.145 -4.608 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.496 20.386 -6.753 1.00 0.00 H new ATOM 0 HE1 TYR A 4 1.694 17.447 -2.762 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -0.139 20.682 -4.911 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.846 19.984 -2.913 1.00 0.00 H new ATOM 67 N ILE A 5 6.871 17.424 -7.144 1.00 0.00 N ATOM 68 CA ILE A 5 7.684 16.271 -7.624 1.00 0.00 C ATOM 69 C ILE A 5 8.591 15.765 -6.510 1.00 0.00 C ATOM 70 O ILE A 5 9.644 15.208 -6.742 1.00 0.00 O ATOM 71 CB ILE A 5 8.519 16.830 -8.761 1.00 0.00 C ATOM 72 CG1 ILE A 5 7.598 17.458 -9.810 1.00 0.00 C ATOM 73 CG2 ILE A 5 9.330 15.700 -9.392 1.00 0.00 C ATOM 74 CD1 ILE A 5 6.883 16.355 -10.591 1.00 0.00 C ATOM 0 H ILE A 5 7.368 18.314 -7.106 1.00 0.00 H new ATOM 0 HA ILE A 5 7.063 15.433 -7.939 1.00 0.00 H new ATOM 0 HB ILE A 5 9.198 17.593 -8.379 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.868 18.107 -9.326 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.177 18.082 -10.490 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.932 16.097 -10.210 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.985 15.259 -8.641 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.653 14.937 -9.777 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.228 16.804 -11.337 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.620 15.724 -11.088 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.291 15.749 -9.905 1.00 0.00 H new ATOM 86 N GLY A 6 8.176 15.962 -5.305 1.00 0.00 N ATOM 87 CA GLY A 6 8.988 15.506 -4.140 1.00 0.00 C ATOM 88 C GLY A 6 8.065 14.945 -3.058 1.00 0.00 C ATOM 89 O GLY A 6 7.975 15.475 -1.969 1.00 0.00 O ATOM 0 H GLY A 6 7.299 16.424 -5.064 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.699 14.743 -4.456 1.00 0.00 H new ATOM 0 HA3 GLY A 6 9.569 16.338 -3.741 1.00 0.00 H new ATOM 93 N ALA A 7 7.381 13.876 -3.351 1.00 0.00 N ATOM 94 CA ALA A 7 6.463 13.276 -2.339 1.00 0.00 C ATOM 95 C ALA A 7 5.687 12.109 -2.955 1.00 0.00 C ATOM 96 O ALA A 7 4.721 12.299 -3.665 1.00 0.00 O ATOM 97 CB ALA A 7 5.510 14.406 -1.949 1.00 0.00 C ATOM 0 H ALA A 7 7.416 13.390 -4.247 1.00 0.00 H new ATOM 0 HA ALA A 7 7.001 12.880 -1.477 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.801 14.043 -1.205 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.081 15.236 -1.532 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.968 14.746 -2.832 1.00 0.00 H new ATOM 103 N THR A 8 6.104 10.902 -2.690 1.00 0.00 N ATOM 104 CA THR A 8 5.390 9.724 -3.260 1.00 0.00 C ATOM 105 C THR A 8 4.004 9.589 -2.625 1.00 0.00 C ATOM 106 O THR A 8 3.401 10.560 -2.214 1.00 0.00 O ATOM 107 CB THR A 8 6.265 8.521 -2.905 1.00 0.00 C ATOM 108 OG1 THR A 8 7.623 8.930 -2.833 1.00 0.00 O ATOM 109 CG2 THR A 8 6.113 7.440 -3.976 1.00 0.00 C ATOM 0 H THR A 8 6.908 10.680 -2.103 1.00 0.00 H new ATOM 0 HA THR A 8 5.238 9.812 -4.336 1.00 0.00 H new ATOM 0 HB THR A 8 5.954 8.119 -1.941 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.185 8.160 -2.604 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.738 6.584 -3.720 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.071 7.125 -4.030 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.422 7.839 -4.942 1.00 0.00 H new ATOM 117 N VAL A 9 3.495 8.391 -2.540 1.00 0.00 N ATOM 118 CA VAL A 9 2.148 8.194 -1.930 1.00 0.00 C ATOM 119 C VAL A 9 2.280 7.507 -0.566 1.00 0.00 C ATOM 120 O VAL A 9 1.604 7.853 0.382 1.00 0.00 O ATOM 121 CB VAL A 9 1.396 7.295 -2.912 1.00 0.00 C ATOM 122 CG1 VAL A 9 -0.006 7.011 -2.373 1.00 0.00 C ATOM 123 CG2 VAL A 9 1.289 7.998 -4.267 1.00 0.00 C ATOM 0 H VAL A 9 3.953 7.540 -2.866 1.00 0.00 H new ATOM 0 HA VAL A 9 1.629 9.138 -1.762 1.00 0.00 H new ATOM 0 HB VAL A 9 1.936 6.356 -3.031 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.542 6.370 -3.073 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.070 6.510 -1.408 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.547 7.950 -2.253 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.753 7.358 -4.968 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.749 8.937 -4.148 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.289 8.200 -4.652 1.00 0.00 H new ATOM 133 N GLY A 10 3.147 6.537 -0.465 1.00 0.00 N ATOM 134 CA GLY A 10 3.325 5.827 0.834 1.00 0.00 C ATOM 135 C GLY A 10 4.365 4.718 0.667 1.00 0.00 C ATOM 136 O GLY A 10 4.029 3.594 0.355 1.00 0.00 O ATOM 0 H GLY A 10 3.740 6.205 -1.226 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.646 6.529 1.604 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.376 5.404 1.163 1.00 0.00 H new ATOM 140 N PRO A 11 5.602 5.078 0.881 1.00 0.00 N ATOM 141 CA PRO A 11 6.715 4.104 0.750 1.00 0.00 C ATOM 142 C PRO A 11 6.717 3.127 1.930 1.00 0.00 C ATOM 143 O PRO A 11 6.730 1.925 1.753 1.00 0.00 O ATOM 144 CB PRO A 11 7.962 4.983 0.773 1.00 0.00 C ATOM 145 CG PRO A 11 7.550 6.222 1.503 1.00 0.00 C ATOM 146 CD PRO A 11 6.076 6.413 1.259 1.00 0.00 C ATOM 0 HA PRO A 11 6.644 3.492 -0.149 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.788 4.483 1.279 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.300 5.214 -0.237 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.754 6.126 2.569 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.114 7.084 1.147 1.00 0.00 H new ATOM 0 HD2 PRO A 11 5.568 6.779 2.151 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.894 7.140 0.468 1.00 0.00 H new ATOM 154 N SER A 12 6.710 3.634 3.133 1.00 0.00 N ATOM 155 CA SER A 12 6.718 2.734 4.321 1.00 0.00 C ATOM 156 C SER A 12 5.381 1.995 4.444 1.00 0.00 C ATOM 157 O SER A 12 5.340 0.794 4.622 1.00 0.00 O ATOM 158 CB SER A 12 6.929 3.662 5.516 1.00 0.00 C ATOM 159 OG SER A 12 8.051 3.215 6.266 1.00 0.00 O ATOM 0 H SER A 12 6.699 4.632 3.344 1.00 0.00 H new ATOM 0 HA SER A 12 7.493 1.970 4.252 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.090 4.684 5.173 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.038 3.673 6.144 1.00 0.00 H new ATOM 0 HG SER A 12 8.190 3.810 7.033 1.00 0.00 H new ATOM 165 N VAL A 13 4.288 2.702 4.355 1.00 0.00 N ATOM 166 CA VAL A 13 2.958 2.036 4.472 1.00 0.00 C ATOM 167 C VAL A 13 2.794 0.976 3.378 1.00 0.00 C ATOM 168 O VAL A 13 2.360 -0.132 3.633 1.00 0.00 O ATOM 169 CB VAL A 13 1.934 3.165 4.309 1.00 0.00 C ATOM 170 CG1 VAL A 13 1.742 3.495 2.826 1.00 0.00 C ATOM 171 CG2 VAL A 13 0.596 2.730 4.910 1.00 0.00 C ATOM 0 H VAL A 13 4.257 3.711 4.207 1.00 0.00 H new ATOM 0 HA VAL A 13 2.835 1.517 5.422 1.00 0.00 H new ATOM 0 HB VAL A 13 2.300 4.052 4.826 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.012 4.298 2.724 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.693 3.812 2.398 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.384 2.610 2.300 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.133 3.532 4.795 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.239 1.838 4.395 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.728 2.509 5.969 1.00 0.00 H new ATOM 181 N TRP A 14 3.141 1.301 2.163 1.00 0.00 N ATOM 182 CA TRP A 14 3.008 0.306 1.059 1.00 0.00 C ATOM 183 C TRP A 14 3.921 -0.893 1.322 1.00 0.00 C ATOM 184 O TRP A 14 3.577 -2.022 1.036 1.00 0.00 O ATOM 185 CB TRP A 14 3.447 1.049 -0.203 1.00 0.00 C ATOM 186 CG TRP A 14 3.627 0.074 -1.322 1.00 0.00 C ATOM 187 CD1 TRP A 14 4.800 -0.186 -1.946 1.00 0.00 C ATOM 188 CD2 TRP A 14 2.628 -0.773 -1.959 1.00 0.00 C ATOM 189 NE1 TRP A 14 4.583 -1.139 -2.925 1.00 0.00 N ATOM 190 CE2 TRP A 14 3.261 -1.532 -2.972 1.00 0.00 C ATOM 191 CE3 TRP A 14 1.247 -0.956 -1.760 1.00 0.00 C ATOM 192 CZ2 TRP A 14 2.550 -2.439 -3.760 1.00 0.00 C ATOM 193 CZ3 TRP A 14 0.529 -1.869 -2.551 1.00 0.00 C ATOM 194 CH2 TRP A 14 1.179 -2.609 -3.548 1.00 0.00 C ATOM 0 H TRP A 14 3.510 2.211 1.886 1.00 0.00 H new ATOM 0 HA TRP A 14 1.992 -0.079 0.969 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.702 1.796 -0.475 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.380 1.582 -0.018 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.749 0.275 -1.717 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.311 -1.506 -3.537 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.736 -0.391 -0.995 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.056 -3.005 -4.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.531 -2.001 -2.390 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.621 -3.310 -4.152 1.00 0.00 H new ATOM 205 N ALA A 15 5.083 -0.655 1.867 1.00 0.00 N ATOM 206 CA ALA A 15 6.018 -1.782 2.150 1.00 0.00 C ATOM 207 C ALA A 15 5.468 -2.649 3.285 1.00 0.00 C ATOM 208 O ALA A 15 5.804 -3.810 3.411 1.00 0.00 O ATOM 209 CB ALA A 15 7.328 -1.115 2.572 1.00 0.00 C ATOM 0 H ALA A 15 5.425 0.270 2.128 1.00 0.00 H new ATOM 0 HA ALA A 15 6.153 -2.434 1.287 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.070 -1.881 2.798 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.693 -0.484 1.761 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.156 -0.504 3.458 1.00 0.00 H new ATOM 215 N TYR A 16 4.626 -2.095 4.113 1.00 0.00 N ATOM 216 CA TYR A 16 4.054 -2.888 5.239 1.00 0.00 C ATOM 217 C TYR A 16 2.937 -3.801 4.728 1.00 0.00 C ATOM 218 O TYR A 16 2.777 -4.915 5.185 1.00 0.00 O ATOM 219 CB TYR A 16 3.500 -1.851 6.217 1.00 0.00 C ATOM 220 CG TYR A 16 4.038 -2.128 7.599 1.00 0.00 C ATOM 221 CD1 TYR A 16 3.974 -3.424 8.127 1.00 0.00 C ATOM 222 CD2 TYR A 16 4.603 -1.093 8.353 1.00 0.00 C ATOM 223 CE1 TYR A 16 4.474 -3.682 9.410 1.00 0.00 C ATOM 224 CE2 TYR A 16 5.103 -1.352 9.635 1.00 0.00 C ATOM 225 CZ TYR A 16 5.039 -2.647 10.163 1.00 0.00 C ATOM 226 OH TYR A 16 5.532 -2.903 11.426 1.00 0.00 O ATOM 0 H TYR A 16 4.309 -1.127 4.059 1.00 0.00 H new ATOM 0 HA TYR A 16 4.797 -3.531 5.710 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.783 -0.848 5.899 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.411 -1.888 6.225 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.540 -4.224 7.545 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.653 -0.094 7.946 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.423 -4.681 9.818 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.538 -0.553 10.217 1.00 0.00 H new ATOM 0 HH TYR A 16 5.890 -2.076 11.811 1.00 0.00 H new ATOM 236 N LEU A 17 2.165 -3.341 3.782 1.00 0.00 N ATOM 237 CA LEU A 17 1.065 -4.188 3.244 1.00 0.00 C ATOM 238 C LEU A 17 1.649 -5.258 2.310 1.00 0.00 C ATOM 239 O LEU A 17 1.081 -6.316 2.126 1.00 0.00 O ATOM 240 CB LEU A 17 0.144 -3.200 2.500 1.00 0.00 C ATOM 241 CG LEU A 17 -0.168 -3.698 1.084 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.935 -5.019 1.162 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.018 -2.656 0.352 1.00 0.00 C ATOM 0 H LEU A 17 2.249 -2.416 3.359 1.00 0.00 H new ATOM 0 HA LEU A 17 0.514 -4.729 4.014 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.784 -3.073 3.057 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.621 -2.221 2.448 1.00 0.00 H new ATOM 0 HG LEU A 17 0.765 -3.853 0.541 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.156 -5.371 0.155 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.329 -5.761 1.681 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.867 -4.867 1.706 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.240 -3.010 -0.655 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.950 -2.500 0.895 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.470 -1.716 0.294 1.00 0.00 H new ATOM 255 N VAL A 18 2.781 -4.984 1.727 1.00 0.00 N ATOM 256 CA VAL A 18 3.410 -5.976 0.809 1.00 0.00 C ATOM 257 C VAL A 18 4.174 -7.030 1.613 1.00 0.00 C ATOM 258 O VAL A 18 4.163 -8.201 1.287 1.00 0.00 O ATOM 259 CB VAL A 18 4.368 -5.160 -0.060 1.00 0.00 C ATOM 260 CG1 VAL A 18 5.051 -6.083 -1.070 1.00 0.00 C ATOM 261 CG2 VAL A 18 3.583 -4.080 -0.807 1.00 0.00 C ATOM 0 H VAL A 18 3.300 -4.114 1.846 1.00 0.00 H new ATOM 0 HA VAL A 18 2.673 -6.510 0.209 1.00 0.00 H new ATOM 0 HB VAL A 18 5.122 -4.691 0.572 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.734 -5.502 -1.690 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.609 -6.854 -0.539 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.297 -6.552 -1.702 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.265 -3.498 -1.427 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.829 -4.550 -1.439 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.095 -3.422 -0.088 1.00 0.00 H new ATOM 271 N ALA A 19 4.838 -6.626 2.660 1.00 0.00 N ATOM 272 CA ALA A 19 5.601 -7.610 3.482 1.00 0.00 C ATOM 273 C ALA A 19 4.637 -8.475 4.298 1.00 0.00 C ATOM 274 O ALA A 19 4.846 -9.660 4.470 1.00 0.00 O ATOM 275 CB ALA A 19 6.477 -6.763 4.408 1.00 0.00 C ATOM 0 H ALA A 19 4.886 -5.660 2.983 1.00 0.00 H new ATOM 0 HA ALA A 19 6.195 -8.287 2.868 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.071 -7.417 5.046 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.141 -6.139 3.810 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.844 -6.128 5.028 1.00 0.00 H new ATOM 281 N LEU A 20 3.582 -7.895 4.800 1.00 0.00 N ATOM 282 CA LEU A 20 2.605 -8.686 5.601 1.00 0.00 C ATOM 283 C LEU A 20 1.801 -9.615 4.686 1.00 0.00 C ATOM 284 O LEU A 20 1.513 -10.744 5.030 1.00 0.00 O ATOM 285 CB LEU A 20 1.690 -7.647 6.252 1.00 0.00 C ATOM 286 CG LEU A 20 2.179 -7.352 7.670 1.00 0.00 C ATOM 287 CD1 LEU A 20 1.834 -5.908 8.038 1.00 0.00 C ATOM 288 CD2 LEU A 20 1.497 -8.305 8.653 1.00 0.00 C ATOM 0 H LEU A 20 3.354 -6.907 4.690 1.00 0.00 H new ATOM 0 HA LEU A 20 3.094 -9.317 6.343 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.684 -6.731 5.661 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.665 -8.016 6.279 1.00 0.00 H new ATOM 0 HG LEU A 20 3.259 -7.491 7.718 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.182 -5.697 9.049 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.319 -5.228 7.338 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.754 -5.768 7.990 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.845 -8.095 9.664 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.417 -8.166 8.605 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.742 -9.334 8.391 1.00 0.00 H new ATOM 300 N VAL A 21 1.438 -9.147 3.523 1.00 0.00 N ATOM 301 CA VAL A 21 0.653 -10.005 2.588 1.00 0.00 C ATOM 302 C VAL A 21 1.597 -10.829 1.708 1.00 0.00 C ATOM 303 O VAL A 21 1.169 -11.660 0.932 1.00 0.00 O ATOM 304 CB VAL A 21 -0.155 -9.026 1.737 1.00 0.00 C ATOM 305 CG1 VAL A 21 -1.120 -9.804 0.840 1.00 0.00 C ATOM 306 CG2 VAL A 21 -0.952 -8.095 2.651 1.00 0.00 C ATOM 0 H VAL A 21 1.650 -8.210 3.180 1.00 0.00 H new ATOM 0 HA VAL A 21 0.012 -10.712 3.115 1.00 0.00 H new ATOM 0 HB VAL A 21 0.523 -8.438 1.118 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.696 -9.105 0.233 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.554 -10.470 0.188 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.798 -10.392 1.459 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.529 -7.396 2.045 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.629 -8.684 3.269 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.267 -7.540 3.292 1.00 0.00 H new ATOM 316 N GLY A 22 2.877 -10.604 1.823 1.00 0.00 N ATOM 317 CA GLY A 22 3.846 -11.374 0.993 1.00 0.00 C ATOM 318 C GLY A 22 4.343 -12.587 1.782 1.00 0.00 C ATOM 319 O GLY A 22 4.843 -13.543 1.223 1.00 0.00 O ATOM 0 H GLY A 22 3.294 -9.921 2.455 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.371 -11.699 0.067 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.687 -10.739 0.714 1.00 0.00 H new ATOM 323 N ALA A 23 4.209 -12.556 3.080 1.00 0.00 N ATOM 324 CA ALA A 23 4.674 -13.707 3.906 1.00 0.00 C ATOM 325 C ALA A 23 3.655 -14.848 3.846 1.00 0.00 C ATOM 326 O ALA A 23 4.000 -16.008 3.956 1.00 0.00 O ATOM 327 CB ALA A 23 4.776 -13.156 5.329 1.00 0.00 C ATOM 0 H ALA A 23 3.798 -11.784 3.604 1.00 0.00 H new ATOM 0 HA ALA A 23 5.624 -14.110 3.554 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.114 -13.945 6.001 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.489 -12.332 5.350 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.798 -12.798 5.652 1.00 0.00 H new ATOM 333 N ALA A 24 2.402 -14.528 3.672 1.00 0.00 N ATOM 334 CA ALA A 24 1.361 -15.594 3.603 1.00 0.00 C ATOM 335 C ALA A 24 1.316 -16.199 2.198 1.00 0.00 C ATOM 336 O ALA A 24 0.820 -17.290 1.996 1.00 0.00 O ATOM 337 CB ALA A 24 0.046 -14.886 3.925 1.00 0.00 C ATOM 0 H ALA A 24 2.053 -13.574 3.575 1.00 0.00 H new ATOM 0 HA ALA A 24 1.562 -16.412 4.294 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.772 -15.606 3.894 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.104 -14.445 4.920 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.134 -14.101 3.191 1.00 0.00 H new ATOM 343 N ALA A 25 1.828 -15.497 1.225 1.00 0.00 N ATOM 344 CA ALA A 25 1.813 -16.032 -0.168 1.00 0.00 C ATOM 345 C ALA A 25 2.876 -17.122 -0.327 1.00 0.00 C ATOM 346 O ALA A 25 2.856 -17.887 -1.271 1.00 0.00 O ATOM 347 CB ALA A 25 2.138 -14.831 -1.056 1.00 0.00 C ATOM 0 H ALA A 25 2.256 -14.577 1.333 1.00 0.00 H new ATOM 0 HA ALA A 25 0.855 -16.483 -0.428 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.146 -15.142 -2.101 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.383 -14.058 -0.914 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.117 -14.435 -0.788 1.00 0.00 H new ATOM 353 N VAL A 26 3.801 -17.200 0.588 1.00 0.00 N ATOM 354 CA VAL A 26 4.861 -18.243 0.489 1.00 0.00 C ATOM 355 C VAL A 26 4.354 -19.565 1.069 1.00 0.00 C ATOM 356 O VAL A 26 4.943 -20.609 0.871 1.00 0.00 O ATOM 357 CB VAL A 26 6.028 -17.705 1.318 1.00 0.00 C ATOM 358 CG1 VAL A 26 7.062 -18.814 1.524 1.00 0.00 C ATOM 359 CG2 VAL A 26 6.679 -16.533 0.580 1.00 0.00 C ATOM 0 H VAL A 26 3.869 -16.587 1.400 1.00 0.00 H new ATOM 0 HA VAL A 26 5.153 -18.439 -0.543 1.00 0.00 H new ATOM 0 HB VAL A 26 5.660 -17.367 2.287 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.894 -18.431 2.115 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.599 -19.650 2.048 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.430 -19.152 0.556 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.511 -16.149 1.170 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.047 -16.872 -0.388 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.943 -15.742 0.432 1.00 0.00 H new ATOM 369 N THR A 27 3.263 -19.528 1.784 1.00 0.00 N ATOM 370 CA THR A 27 2.715 -20.780 2.377 1.00 0.00 C ATOM 371 C THR A 27 1.370 -21.122 1.731 1.00 0.00 C ATOM 372 O THR A 27 0.906 -22.243 1.792 1.00 0.00 O ATOM 373 CB THR A 27 2.532 -20.470 3.864 1.00 0.00 C ATOM 374 OG1 THR A 27 2.292 -21.677 4.573 1.00 0.00 O ATOM 375 CG2 THR A 27 1.346 -19.522 4.048 1.00 0.00 C ATOM 0 H THR A 27 2.727 -18.683 1.983 1.00 0.00 H new ATOM 0 HA THR A 27 3.372 -21.635 2.219 1.00 0.00 H new ATOM 0 HB THR A 27 3.435 -19.996 4.250 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.176 -21.479 5.526 1.00 0.00 H new ATOM 0 HG21 THR A 27 1.217 -19.302 5.108 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.533 -18.595 3.505 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.441 -19.992 3.662 1.00 0.00 H new ATOM 383 N ALA A 28 0.740 -20.160 1.111 1.00 0.00 N ATOM 384 CA ALA A 28 -0.575 -20.428 0.459 1.00 0.00 C ATOM 385 C ALA A 28 -0.363 -21.051 -0.923 1.00 0.00 C ATOM 386 O ALA A 28 -1.234 -21.707 -1.459 1.00 0.00 O ATOM 387 CB ALA A 28 -1.238 -19.055 0.334 1.00 0.00 C ATOM 0 H ALA A 28 1.079 -19.201 1.028 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.186 -21.127 1.030 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.214 -19.164 -0.138 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.361 -18.619 1.325 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.612 -18.403 -0.274 1.00 0.00 H new ATOM 393 N ALA A 29 0.790 -20.851 -1.503 1.00 0.00 N ATOM 394 CA ALA A 29 1.057 -21.434 -2.849 1.00 0.00 C ATOM 395 C ALA A 29 1.622 -22.849 -2.710 1.00 0.00 C ATOM 396 O ALA A 29 2.132 -23.421 -3.654 1.00 0.00 O ATOM 397 CB ALA A 29 2.091 -20.503 -3.486 1.00 0.00 C ATOM 0 H ALA A 29 1.557 -20.310 -1.104 1.00 0.00 H new ATOM 0 HA ALA A 29 0.152 -21.512 -3.452 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.341 -20.865 -4.483 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.679 -19.497 -3.558 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.991 -20.483 -2.871 1.00 0.00 H new ATOM 403 N ASN A 30 1.538 -23.419 -1.539 1.00 0.00 N ATOM 404 CA ASN A 30 2.070 -24.798 -1.339 1.00 0.00 C ATOM 405 C ASN A 30 1.305 -25.793 -2.216 1.00 0.00 C ATOM 406 O ASN A 30 1.943 -26.664 -2.784 1.00 0.00 O ATOM 407 CB ASN A 30 1.839 -25.100 0.142 1.00 0.00 C ATOM 408 CG ASN A 30 2.330 -26.514 0.458 1.00 0.00 C ATOM 409 OD1 ASN A 30 3.496 -26.816 0.290 1.00 0.00 O ATOM 410 ND2 ASN A 30 1.487 -27.399 0.912 1.00 0.00 N ATOM 411 OXT ASN A 30 0.095 -25.665 -2.305 1.00 0.00 O ATOM 0 H ASN A 30 1.124 -22.990 -0.712 1.00 0.00 H new ATOM 0 HA ASN A 30 3.122 -24.879 -1.612 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.368 -24.374 0.759 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.779 -25.010 0.381 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.806 -28.344 1.126 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.509 -27.146 1.053 1.00 0.00 H new TER 418 ASN A 30