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= 0.0404 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= -1.66 K(o=-1.7,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -7.491 11.388 -5.399 1.00 0.00 N ATOM 2 CA PRO A 1 -7.216 11.508 -3.934 1.00 0.00 C ATOM 3 C PRO A 1 -6.087 12.512 -3.689 1.00 0.00 C ATOM 4 O PRO A 1 -5.234 12.719 -4.529 1.00 0.00 O ATOM 5 CB PRO A 1 -6.794 10.110 -3.495 1.00 0.00 C ATOM 6 CG PRO A 1 -6.268 9.480 -4.730 1.00 0.00 C ATOM 7 CD PRO A 1 -7.058 10.057 -5.868 1.00 0.00 C ATOM 0 H2 PRO A 1 -6.996 12.119 -5.910 1.00 0.00 H new ATOM 0 H3 PRO A 1 -8.486 11.518 -5.581 1.00 0.00 H new ATOM 0 HA PRO A 1 -8.084 11.864 -3.379 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -6.034 10.151 -2.715 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -7.636 9.549 -3.090 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -5.205 9.688 -4.850 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -6.378 8.396 -4.691 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -6.451 10.135 -6.770 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -7.914 9.428 -6.113 1.00 0.00 H new ATOM 17 N ALA A 2 -6.074 13.134 -2.541 1.00 0.00 N ATOM 18 CA ALA A 2 -5.000 14.125 -2.244 1.00 0.00 C ATOM 19 C ALA A 2 -5.128 14.625 -0.803 1.00 0.00 C ATOM 20 O ALA A 2 -5.234 15.810 -0.555 1.00 0.00 O ATOM 21 CB ALA A 2 -5.232 15.270 -3.230 1.00 0.00 C ATOM 0 H ALA A 2 -6.759 12.999 -1.797 1.00 0.00 H new ATOM 0 HA ALA A 2 -4.003 13.696 -2.346 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -4.479 16.042 -3.074 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -5.159 14.892 -4.250 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -6.224 15.693 -3.070 1.00 0.00 H new ATOM 27 N ILE A 3 -5.117 13.732 0.150 1.00 0.00 N ATOM 28 CA ILE A 3 -5.238 14.162 1.572 1.00 0.00 C ATOM 29 C ILE A 3 -4.195 15.237 1.886 1.00 0.00 C ATOM 30 O ILE A 3 -4.515 16.302 2.377 1.00 0.00 O ATOM 31 CB ILE A 3 -4.976 12.899 2.394 1.00 0.00 C ATOM 32 CG1 ILE A 3 -6.102 11.892 2.150 1.00 0.00 C ATOM 33 CG2 ILE A 3 -4.928 13.258 3.880 1.00 0.00 C ATOM 34 CD1 ILE A 3 -5.547 10.470 2.245 1.00 0.00 C ATOM 0 H ILE A 3 -5.030 12.726 0.005 1.00 0.00 H new ATOM 0 HA ILE A 3 -6.215 14.593 1.793 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.023 12.461 2.095 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -6.896 12.033 2.884 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -6.544 12.056 1.167 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.741 12.358 4.466 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.128 13.977 4.055 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.881 13.695 4.180 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.350 9.754 2.071 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.769 10.332 1.494 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.126 10.309 3.238 1.00 0.00 H new ATOM 46 N TYR A 4 -2.950 14.969 1.602 1.00 0.00 N ATOM 47 CA TYR A 4 -1.887 15.978 1.880 1.00 0.00 C ATOM 48 C TYR A 4 -1.323 16.503 0.571 1.00 0.00 C ATOM 49 O TYR A 4 -0.215 16.998 0.497 1.00 0.00 O ATOM 50 CB TYR A 4 -0.821 15.222 2.656 1.00 0.00 C ATOM 51 CG TYR A 4 -0.690 15.818 4.033 1.00 0.00 C ATOM 52 CD1 TYR A 4 -0.218 17.128 4.183 1.00 0.00 C ATOM 53 CD2 TYR A 4 -1.042 15.066 5.157 1.00 0.00 C ATOM 54 CE1 TYR A 4 -0.094 17.683 5.462 1.00 0.00 C ATOM 55 CE2 TYR A 4 -0.919 15.621 6.436 1.00 0.00 C ATOM 56 CZ TYR A 4 -0.445 16.930 6.589 1.00 0.00 C ATOM 57 OH TYR A 4 -0.324 17.477 7.851 1.00 0.00 O ATOM 0 H TYR A 4 -2.622 14.096 1.190 1.00 0.00 H new ATOM 0 HA TYR A 4 -2.260 16.837 2.438 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.087 14.167 2.728 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.133 15.276 2.132 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.050 17.709 3.313 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -1.409 14.057 5.039 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.272 18.692 5.580 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -1.190 15.040 7.305 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.611 16.821 8.521 1.00 0.00 H new ATOM 67 N ILE A 5 -2.095 16.396 -0.455 1.00 0.00 N ATOM 68 CA ILE A 5 -1.657 16.880 -1.795 1.00 0.00 C ATOM 69 C ILE A 5 -0.192 16.521 -2.028 1.00 0.00 C ATOM 70 O ILE A 5 0.531 17.195 -2.735 1.00 0.00 O ATOM 71 CB ILE A 5 -1.841 18.385 -1.726 1.00 0.00 C ATOM 72 CG1 ILE A 5 -3.335 18.714 -1.665 1.00 0.00 C ATOM 73 CG2 ILE A 5 -1.220 19.042 -2.959 1.00 0.00 C ATOM 74 CD1 ILE A 5 -3.527 20.232 -1.692 1.00 0.00 C ATOM 0 H ILE A 5 -3.030 15.988 -0.432 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.221 16.433 -2.614 1.00 0.00 H new ATOM 0 HB ILE A 5 -1.347 18.767 -0.832 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.853 18.257 -2.508 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.773 18.298 -0.758 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -1.356 20.122 -2.903 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -0.155 18.811 -2.997 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -1.706 18.661 -3.858 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.591 20.465 -1.649 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.023 20.678 -0.835 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.104 20.636 -2.612 1.00 0.00 H new ATOM 86 N GLY A 6 0.239 15.459 -1.431 1.00 0.00 N ATOM 87 CA GLY A 6 1.655 15.023 -1.594 1.00 0.00 C ATOM 88 C GLY A 6 1.873 13.710 -0.838 1.00 0.00 C ATOM 89 O GLY A 6 2.871 13.529 -0.168 1.00 0.00 O ATOM 0 H GLY A 6 -0.329 14.863 -0.829 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.887 14.890 -2.651 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.329 15.790 -1.214 1.00 0.00 H new ATOM 93 N ALA A 7 0.951 12.795 -0.943 1.00 0.00 N ATOM 94 CA ALA A 7 1.107 11.493 -0.231 1.00 0.00 C ATOM 95 C ALA A 7 0.359 10.388 -0.981 1.00 0.00 C ATOM 96 O ALA A 7 -0.091 9.422 -0.396 1.00 0.00 O ATOM 97 CB ALA A 7 0.488 11.718 1.148 1.00 0.00 C ATOM 0 H ALA A 7 0.096 12.891 -1.490 1.00 0.00 H new ATOM 0 HA ALA A 7 2.149 11.182 -0.163 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.564 10.802 1.735 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.019 12.521 1.659 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.561 11.991 1.036 1.00 0.00 H new ATOM 103 N THR A 8 0.222 10.524 -2.271 1.00 0.00 N ATOM 104 CA THR A 8 -0.497 9.483 -3.059 1.00 0.00 C ATOM 105 C THR A 8 0.440 8.316 -3.377 1.00 0.00 C ATOM 106 O THR A 8 0.094 7.407 -4.106 1.00 0.00 O ATOM 107 CB THR A 8 -0.931 10.188 -4.344 1.00 0.00 C ATOM 108 OG1 THR A 8 -1.173 11.562 -4.069 1.00 0.00 O ATOM 109 CG2 THR A 8 -2.208 9.540 -4.880 1.00 0.00 C ATOM 0 H THR A 8 0.577 11.311 -2.814 1.00 0.00 H new ATOM 0 HA THR A 8 -1.345 9.068 -2.515 1.00 0.00 H new ATOM 0 HB THR A 8 -0.142 10.099 -5.091 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.450 12.017 -4.892 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.515 10.045 -5.796 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.021 8.487 -5.091 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.000 9.626 -4.136 1.00 0.00 H new ATOM 117 N VAL A 9 1.623 8.334 -2.831 1.00 0.00 N ATOM 118 CA VAL A 9 2.585 7.227 -3.094 1.00 0.00 C ATOM 119 C VAL A 9 2.538 6.211 -1.951 1.00 0.00 C ATOM 120 O VAL A 9 2.104 5.088 -2.119 1.00 0.00 O ATOM 121 CB VAL A 9 3.956 7.902 -3.161 1.00 0.00 C ATOM 122 CG1 VAL A 9 5.051 6.837 -3.231 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.026 8.787 -4.409 1.00 0.00 C ATOM 0 H VAL A 9 1.967 9.069 -2.213 1.00 0.00 H new ATOM 0 HA VAL A 9 2.356 6.685 -4.011 1.00 0.00 H new ATOM 0 HB VAL A 9 4.103 8.513 -2.270 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.027 7.321 -3.279 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.002 6.206 -2.344 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.906 6.224 -4.121 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.002 9.269 -4.459 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.878 8.174 -5.298 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.248 9.548 -4.359 1.00 0.00 H new ATOM 133 N GLY A 10 2.978 6.597 -0.783 1.00 0.00 N ATOM 134 CA GLY A 10 2.952 5.656 0.372 1.00 0.00 C ATOM 135 C GLY A 10 4.011 4.570 0.182 1.00 0.00 C ATOM 136 O GLY A 10 3.690 3.409 0.032 1.00 0.00 O ATOM 0 H GLY A 10 3.354 7.523 -0.580 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.137 6.199 1.299 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.965 5.202 0.460 1.00 0.00 H new ATOM 140 N PRO A 11 5.247 4.988 0.201 1.00 0.00 N ATOM 141 CA PRO A 11 6.375 4.041 0.035 1.00 0.00 C ATOM 142 C PRO A 11 6.556 3.204 1.306 1.00 0.00 C ATOM 143 O PRO A 11 6.818 2.020 1.250 1.00 0.00 O ATOM 144 CB PRO A 11 7.578 4.952 -0.191 1.00 0.00 C ATOM 145 CG PRO A 11 7.206 6.251 0.449 1.00 0.00 C ATOM 146 CD PRO A 11 5.706 6.371 0.377 1.00 0.00 C ATOM 0 HA PRO A 11 6.226 3.332 -0.780 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.479 4.535 0.258 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.782 5.080 -1.254 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.545 6.280 1.485 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.684 7.084 -0.066 1.00 0.00 H new ATOM 0 HD2 PRO A 11 5.297 6.815 1.285 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.396 7.003 -0.455 1.00 0.00 H new ATOM 154 N SER A 12 6.419 3.817 2.449 1.00 0.00 N ATOM 155 CA SER A 12 6.582 3.062 3.726 1.00 0.00 C ATOM 156 C SER A 12 5.372 2.155 3.965 1.00 0.00 C ATOM 157 O SER A 12 5.500 0.952 4.080 1.00 0.00 O ATOM 158 CB SER A 12 6.668 4.136 4.810 1.00 0.00 C ATOM 159 OG SER A 12 6.722 3.511 6.086 1.00 0.00 O ATOM 0 H SER A 12 6.201 4.808 2.555 1.00 0.00 H new ATOM 0 HA SER A 12 7.462 2.419 3.716 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.553 4.754 4.657 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.804 4.798 4.752 1.00 0.00 H new ATOM 0 HG SER A 12 6.779 4.197 6.784 1.00 0.00 H new ATOM 165 N VAL A 13 4.199 2.722 4.045 1.00 0.00 N ATOM 166 CA VAL A 13 2.984 1.890 4.279 1.00 0.00 C ATOM 167 C VAL A 13 2.901 0.767 3.242 1.00 0.00 C ATOM 168 O VAL A 13 2.552 -0.353 3.554 1.00 0.00 O ATOM 169 CB VAL A 13 1.807 2.855 4.121 1.00 0.00 C ATOM 170 CG1 VAL A 13 0.500 2.062 4.070 1.00 0.00 C ATOM 171 CG2 VAL A 13 1.773 3.815 5.312 1.00 0.00 C ATOM 0 H VAL A 13 4.029 3.724 3.959 1.00 0.00 H new ATOM 0 HA VAL A 13 2.993 1.414 5.260 1.00 0.00 H new ATOM 0 HB VAL A 13 1.924 3.423 3.198 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.338 2.749 3.957 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.523 1.376 3.223 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.383 1.494 4.993 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.935 4.503 5.201 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.656 3.246 6.234 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.704 4.380 5.350 1.00 0.00 H new ATOM 181 N TRP A 14 3.222 1.060 2.012 1.00 0.00 N ATOM 182 CA TRP A 14 3.161 0.007 0.957 1.00 0.00 C ATOM 183 C TRP A 14 4.077 -1.163 1.327 1.00 0.00 C ATOM 184 O TRP A 14 3.765 -2.311 1.078 1.00 0.00 O ATOM 185 CB TRP A 14 3.653 0.696 -0.318 1.00 0.00 C ATOM 186 CG TRP A 14 4.001 -0.333 -1.345 1.00 0.00 C ATOM 187 CD1 TRP A 14 5.236 -0.529 -1.861 1.00 0.00 C ATOM 188 CD2 TRP A 14 3.130 -1.311 -1.987 1.00 0.00 C ATOM 189 NE1 TRP A 14 5.179 -1.562 -2.779 1.00 0.00 N ATOM 190 CE2 TRP A 14 3.902 -2.075 -2.892 1.00 0.00 C ATOM 191 CE3 TRP A 14 1.758 -1.602 -1.874 1.00 0.00 C ATOM 192 CZ2 TRP A 14 3.334 -3.096 -3.657 1.00 0.00 C ATOM 193 CZ3 TRP A 14 1.185 -2.629 -2.643 1.00 0.00 C ATOM 194 CH2 TRP A 14 1.970 -3.373 -3.532 1.00 0.00 C ATOM 0 H TRP A 14 3.523 1.980 1.691 1.00 0.00 H new ATOM 0 HA TRP A 14 2.158 -0.402 0.836 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.881 1.362 -0.704 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.525 1.312 -0.097 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.122 0.030 -1.599 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.982 -1.903 -3.308 1.00 0.00 H new ATOM 0 HE3 TRP A 14 1.142 -1.033 -1.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.945 -3.667 -4.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.131 -2.846 -2.548 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.522 -4.160 -4.120 1.00 0.00 H new ATOM 205 N ALA A 15 5.207 -0.882 1.915 1.00 0.00 N ATOM 206 CA ALA A 15 6.142 -1.979 2.297 1.00 0.00 C ATOM 207 C ALA A 15 5.568 -2.781 3.468 1.00 0.00 C ATOM 208 O ALA A 15 5.783 -3.972 3.581 1.00 0.00 O ATOM 209 CB ALA A 15 7.432 -1.273 2.714 1.00 0.00 C ATOM 0 H ALA A 15 5.524 0.059 2.148 1.00 0.00 H new ATOM 0 HA ALA A 15 6.307 -2.683 1.481 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.173 -2.015 3.011 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.816 -0.691 1.876 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.228 -0.608 3.553 1.00 0.00 H new ATOM 215 N TYR A 16 4.837 -2.142 4.339 1.00 0.00 N ATOM 216 CA TYR A 16 4.252 -2.872 5.498 1.00 0.00 C ATOM 217 C TYR A 16 3.135 -3.804 5.022 1.00 0.00 C ATOM 218 O TYR A 16 3.014 -4.926 5.475 1.00 0.00 O ATOM 219 CB TYR A 16 3.692 -1.785 6.415 1.00 0.00 C ATOM 220 CG TYR A 16 4.102 -2.069 7.840 1.00 0.00 C ATOM 221 CD1 TYR A 16 5.456 -2.061 8.195 1.00 0.00 C ATOM 222 CD2 TYR A 16 3.127 -2.343 8.807 1.00 0.00 C ATOM 223 CE1 TYR A 16 5.836 -2.326 9.515 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.507 -2.608 10.128 1.00 0.00 C ATOM 225 CZ TYR A 16 4.862 -2.600 10.482 1.00 0.00 C ATOM 226 OH TYR A 16 5.236 -2.863 11.784 1.00 0.00 O ATOM 0 H TYR A 16 4.620 -1.146 4.298 1.00 0.00 H new ATOM 0 HA TYR A 16 4.988 -3.492 6.010 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.063 -0.807 6.107 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.605 -1.753 6.337 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.208 -1.850 7.449 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.082 -2.350 8.534 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.881 -2.319 9.788 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.755 -2.819 10.874 1.00 0.00 H new ATOM 0 HH TYR A 16 4.437 -3.031 12.326 1.00 0.00 H new ATOM 236 N LEU A 17 2.320 -3.352 4.107 1.00 0.00 N ATOM 237 CA LEU A 17 1.217 -4.215 3.599 1.00 0.00 C ATOM 238 C LEU A 17 1.800 -5.318 2.709 1.00 0.00 C ATOM 239 O LEU A 17 1.275 -6.410 2.625 1.00 0.00 O ATOM 240 CB LEU A 17 0.299 -3.252 2.821 1.00 0.00 C ATOM 241 CG LEU A 17 0.039 -3.762 1.396 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.800 -5.039 1.453 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.715 -2.693 0.604 1.00 0.00 C ATOM 0 H LEU A 17 2.371 -2.423 3.690 1.00 0.00 H new ATOM 0 HA LEU A 17 0.662 -4.727 4.385 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.648 -3.142 3.349 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.757 -2.264 2.778 1.00 0.00 H new ATOM 0 HG LEU A 17 0.990 -3.976 0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.983 -5.399 0.441 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.264 -5.802 2.018 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.752 -4.828 1.941 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.901 -3.053 -0.408 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.665 -2.480 1.093 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.117 -1.783 0.561 1.00 0.00 H new ATOM 255 N VAL A 18 2.886 -5.034 2.049 1.00 0.00 N ATOM 256 CA VAL A 18 3.512 -6.058 1.164 1.00 0.00 C ATOM 257 C VAL A 18 4.290 -7.070 2.008 1.00 0.00 C ATOM 258 O VAL A 18 4.453 -8.214 1.629 1.00 0.00 O ATOM 259 CB VAL A 18 4.460 -5.271 0.258 1.00 0.00 C ATOM 260 CG1 VAL A 18 5.289 -6.244 -0.583 1.00 0.00 C ATOM 261 CG2 VAL A 18 3.644 -4.366 -0.669 1.00 0.00 C ATOM 0 H VAL A 18 3.369 -4.136 2.083 1.00 0.00 H new ATOM 0 HA VAL A 18 2.775 -6.619 0.589 1.00 0.00 H new ATOM 0 HB VAL A 18 5.125 -4.662 0.870 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.964 -5.683 -1.229 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.870 -6.890 0.075 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.624 -6.853 -1.196 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.318 -3.804 -1.315 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.979 -4.976 -1.281 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.052 -3.672 -0.072 1.00 0.00 H new ATOM 271 N ALA A 19 4.770 -6.660 3.150 1.00 0.00 N ATOM 272 CA ALA A 19 5.535 -7.600 4.018 1.00 0.00 C ATOM 273 C ALA A 19 4.577 -8.569 4.719 1.00 0.00 C ATOM 274 O ALA A 19 4.815 -9.758 4.776 1.00 0.00 O ATOM 275 CB ALA A 19 6.239 -6.709 5.042 1.00 0.00 C ATOM 0 H ALA A 19 4.666 -5.715 3.520 1.00 0.00 H new ATOM 0 HA ALA A 19 6.242 -8.205 3.450 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.826 -7.328 5.721 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.898 -6.012 4.525 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.495 -6.151 5.611 1.00 0.00 H new ATOM 281 N LEU A 20 3.497 -8.067 5.253 1.00 0.00 N ATOM 282 CA LEU A 20 2.525 -8.959 5.947 1.00 0.00 C ATOM 283 C LEU A 20 1.874 -9.915 4.943 1.00 0.00 C ATOM 284 O LEU A 20 1.857 -11.115 5.132 1.00 0.00 O ATOM 285 CB LEU A 20 1.478 -8.017 6.545 1.00 0.00 C ATOM 286 CG LEU A 20 1.873 -7.656 7.978 1.00 0.00 C ATOM 287 CD1 LEU A 20 1.799 -6.139 8.162 1.00 0.00 C ATOM 288 CD2 LEU A 20 0.911 -8.334 8.957 1.00 0.00 C ATOM 0 H LEU A 20 3.246 -7.079 5.239 1.00 0.00 H new ATOM 0 HA LEU A 20 3.002 -9.575 6.709 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.399 -7.114 5.940 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.498 -8.494 6.536 1.00 0.00 H new ATOM 0 HG LEU A 20 2.890 -7.996 8.171 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.081 -5.882 9.183 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.482 -5.654 7.464 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.782 -5.798 7.970 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.191 -8.078 9.979 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.106 -7.993 8.763 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.962 -9.415 8.827 1.00 0.00 H new ATOM 300 N VAL A 21 1.336 -9.389 3.875 1.00 0.00 N ATOM 301 CA VAL A 21 0.686 -10.265 2.859 1.00 0.00 C ATOM 302 C VAL A 21 1.739 -11.104 2.131 1.00 0.00 C ATOM 303 O VAL A 21 1.422 -12.039 1.424 1.00 0.00 O ATOM 304 CB VAL A 21 0.001 -9.302 1.890 1.00 0.00 C ATOM 305 CG1 VAL A 21 -0.781 -10.098 0.845 1.00 0.00 C ATOM 306 CG2 VAL A 21 -0.959 -8.396 2.666 1.00 0.00 C ATOM 0 H VAL A 21 1.319 -8.391 3.663 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.020 -10.965 3.306 1.00 0.00 H new ATOM 0 HB VAL A 21 0.754 -8.692 1.391 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.269 -9.410 0.154 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.098 -10.743 0.293 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.535 -10.709 1.342 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.448 -7.709 1.976 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.712 -9.006 3.165 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.401 -7.827 3.410 1.00 0.00 H new ATOM 316 N GLY A 22 2.991 -10.777 2.299 1.00 0.00 N ATOM 317 CA GLY A 22 4.063 -11.557 1.617 1.00 0.00 C ATOM 318 C GLY A 22 4.251 -12.898 2.329 1.00 0.00 C ATOM 319 O GLY A 22 4.419 -13.925 1.703 1.00 0.00 O ATOM 0 H GLY A 22 3.318 -10.004 2.879 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.799 -11.722 0.572 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.997 -10.995 1.625 1.00 0.00 H new ATOM 323 N ALA A 23 4.225 -12.897 3.634 1.00 0.00 N ATOM 324 CA ALA A 23 4.405 -14.173 4.385 1.00 0.00 C ATOM 325 C ALA A 23 3.338 -15.188 3.964 1.00 0.00 C ATOM 326 O ALA A 23 3.580 -16.379 3.929 1.00 0.00 O ATOM 327 CB ALA A 23 4.234 -13.795 5.856 1.00 0.00 C ATOM 0 H ALA A 23 4.087 -12.068 4.213 1.00 0.00 H new ATOM 0 HA ALA A 23 5.375 -14.632 4.193 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.353 -14.684 6.476 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.987 -13.057 6.132 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.240 -13.375 6.011 1.00 0.00 H new ATOM 333 N ALA A 24 2.161 -14.727 3.645 1.00 0.00 N ATOM 334 CA ALA A 24 1.081 -15.666 3.226 1.00 0.00 C ATOM 335 C ALA A 24 1.160 -15.927 1.721 1.00 0.00 C ATOM 336 O ALA A 24 0.700 -16.938 1.229 1.00 0.00 O ATOM 337 CB ALA A 24 -0.224 -14.950 3.579 1.00 0.00 C ATOM 0 H ALA A 24 1.899 -13.741 3.656 1.00 0.00 H new ATOM 0 HA ALA A 24 1.162 -16.635 3.719 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.070 -15.578 3.301 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.254 -14.755 4.651 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.279 -14.006 3.037 1.00 0.00 H new ATOM 343 N ALA A 25 1.744 -15.021 0.984 1.00 0.00 N ATOM 344 CA ALA A 25 1.856 -15.216 -0.490 1.00 0.00 C ATOM 345 C ALA A 25 2.979 -16.205 -0.808 1.00 0.00 C ATOM 346 O ALA A 25 3.227 -16.531 -1.952 1.00 0.00 O ATOM 347 CB ALA A 25 2.190 -13.831 -1.047 1.00 0.00 C ATOM 0 H ALA A 25 2.148 -14.154 1.339 1.00 0.00 H new ATOM 0 HA ALA A 25 0.942 -15.622 -0.924 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.289 -13.889 -2.131 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.391 -13.134 -0.793 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.128 -13.481 -0.615 1.00 0.00 H new ATOM 353 N VAL A 26 3.660 -16.686 0.195 1.00 0.00 N ATOM 354 CA VAL A 26 4.766 -17.653 -0.049 1.00 0.00 C ATOM 355 C VAL A 26 4.408 -19.023 0.530 1.00 0.00 C ATOM 356 O VAL A 26 5.114 -19.994 0.337 1.00 0.00 O ATOM 357 CB VAL A 26 5.977 -17.063 0.674 1.00 0.00 C ATOM 358 CG1 VAL A 26 7.149 -18.043 0.593 1.00 0.00 C ATOM 359 CG2 VAL A 26 6.371 -15.742 0.010 1.00 0.00 C ATOM 0 H VAL A 26 3.498 -16.451 1.174 1.00 0.00 H new ATOM 0 HA VAL A 26 4.959 -17.799 -1.112 1.00 0.00 H new ATOM 0 HB VAL A 26 5.725 -16.885 1.719 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.012 -17.622 1.109 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.869 -18.985 1.064 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.402 -18.222 -0.452 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.234 -15.320 0.524 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.623 -15.921 -1.035 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.537 -15.043 0.067 1.00 0.00 H new ATOM 369 N THR A 27 3.315 -19.113 1.240 1.00 0.00 N ATOM 370 CA THR A 27 2.914 -20.422 1.829 1.00 0.00 C ATOM 371 C THR A 27 1.584 -20.887 1.228 1.00 0.00 C ATOM 372 O THR A 27 1.271 -22.061 1.224 1.00 0.00 O ATOM 373 CB THR A 27 2.765 -20.156 3.327 1.00 0.00 C ATOM 374 OG1 THR A 27 2.614 -21.392 4.013 1.00 0.00 O ATOM 375 CG2 THR A 27 1.536 -19.280 3.573 1.00 0.00 C ATOM 0 H THR A 27 2.683 -18.337 1.437 1.00 0.00 H new ATOM 0 HA THR A 27 3.644 -21.206 1.628 1.00 0.00 H new ATOM 0 HB THR A 27 3.653 -19.642 3.695 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.520 -21.223 4.974 1.00 0.00 H new ATOM 0 HG21 THR A 27 1.432 -19.092 4.641 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.653 -18.332 3.047 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.646 -19.791 3.206 1.00 0.00 H new ATOM 383 N ALA A 28 0.801 -19.976 0.722 1.00 0.00 N ATOM 384 CA ALA A 28 -0.506 -20.370 0.120 1.00 0.00 C ATOM 385 C ALA A 28 -0.297 -20.871 -1.311 1.00 0.00 C ATOM 386 O ALA A 28 -1.240 -21.139 -2.029 1.00 0.00 O ATOM 387 CB ALA A 28 -1.347 -19.093 0.126 1.00 0.00 C ATOM 0 H ALA A 28 1.008 -18.977 0.698 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.989 -21.177 0.671 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.327 -19.301 -0.303 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.467 -18.741 1.151 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.848 -18.326 -0.465 1.00 0.00 H new ATOM 393 N ALA A 29 0.932 -20.999 -1.729 1.00 0.00 N ATOM 394 CA ALA A 29 1.203 -21.484 -3.113 1.00 0.00 C ATOM 395 C ALA A 29 1.001 -22.999 -3.192 1.00 0.00 C ATOM 396 O ALA A 29 1.750 -23.766 -2.619 1.00 0.00 O ATOM 397 CB ALA A 29 2.664 -21.123 -3.378 1.00 0.00 C ATOM 0 H ALA A 29 1.761 -20.789 -1.173 1.00 0.00 H new ATOM 0 HA ALA A 29 0.532 -21.037 -3.847 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.943 -21.448 -4.380 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.792 -20.044 -3.297 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.300 -21.620 -2.646 1.00 0.00 H new ATOM 403 N ASN A 30 -0.004 -23.439 -3.898 1.00 0.00 N ATOM 404 CA ASN A 30 -0.251 -24.905 -4.012 1.00 0.00 C ATOM 405 C ASN A 30 -0.829 -25.239 -5.390 1.00 0.00 C ATOM 406 O ASN A 30 -0.457 -24.574 -6.344 1.00 0.00 O ATOM 407 CB ASN A 30 -1.264 -25.223 -2.913 1.00 0.00 C ATOM 408 CG ASN A 30 -2.506 -24.349 -3.092 1.00 0.00 C ATOM 409 OD1 ASN A 30 -2.420 -23.138 -3.065 1.00 0.00 O ATOM 410 ND2 ASN A 30 -3.668 -24.915 -3.274 1.00 0.00 N ATOM 411 OXT ASN A 30 -1.634 -26.152 -5.468 1.00 0.00 O ATOM 0 H ASN A 30 -0.665 -22.847 -4.401 1.00 0.00 H new ATOM 0 HA ASN A 30 0.664 -25.488 -3.903 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.540 -26.277 -2.952 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.820 -25.046 -1.933 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.502 -24.340 -3.393 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.742 -25.932 -3.297 1.00 0.00 H new TER 418 ASN A 30