USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 157 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 1 ASP N :NH3+ -169:sc= -0.0376 (180deg=-0.171) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 157:sc= -4.14 (180deg=-7.02!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -51:sc= -0.0241 USER MOD Single : A 15 SER OG : rot 80:sc= -1.42! USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 110:sc= -0.0457 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0344 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 11.925 -1.776 17.099 1.00 1.00 N ATOM 2 CA ASP A 1 10.487 -1.454 16.870 1.00 1.00 C ATOM 3 C ASP A 1 9.718 -2.719 16.475 1.00 1.00 C ATOM 4 O ASP A 1 8.529 -2.827 16.698 1.00 1.00 O ATOM 5 CB ASP A 1 10.484 -0.443 15.722 1.00 1.00 C ATOM 6 CG ASP A 1 9.693 0.799 16.137 1.00 1.00 C ATOM 7 OD1 ASP A 1 8.546 0.646 16.523 1.00 1.00 O ATOM 8 OD2 ASP A 1 10.248 1.883 16.061 1.00 1.00 O ATOM 0 H1 ASP A 1 12.397 -0.962 17.543 1.00 1.00 H new ATOM 0 H2 ASP A 1 12.000 -2.603 17.725 1.00 1.00 H new ATOM 0 H3 ASP A 1 12.383 -1.988 16.189 1.00 1.00 H new ATOM 0 HA ASP A 1 10.006 -1.056 17.763 1.00 1.00 H new ATOM 0 HB2 ASP A 1 11.506 -0.167 15.464 1.00 1.00 H new ATOM 0 HB3 ASP A 1 10.040 -0.889 14.832 1.00 1.00 H new ATOM 14 N PHE A 2 10.387 -3.675 15.890 1.00 1.00 N ATOM 15 CA PHE A 2 9.687 -4.928 15.486 1.00 1.00 C ATOM 16 C PHE A 2 8.859 -5.465 16.656 1.00 1.00 C ATOM 17 O PHE A 2 7.680 -5.729 16.525 1.00 1.00 O ATOM 18 CB PHE A 2 10.801 -5.908 15.123 1.00 1.00 C ATOM 19 CG PHE A 2 10.227 -7.299 15.004 1.00 1.00 C ATOM 20 CD1 PHE A 2 9.149 -7.539 14.144 1.00 1.00 C ATOM 21 CD2 PHE A 2 10.772 -8.347 15.753 1.00 1.00 C ATOM 22 CE1 PHE A 2 8.617 -8.829 14.033 1.00 1.00 C ATOM 23 CE2 PHE A 2 10.239 -9.636 15.643 1.00 1.00 C ATOM 24 CZ PHE A 2 9.162 -9.877 14.783 1.00 1.00 C ATOM 0 H PHE A 2 11.384 -3.643 15.675 1.00 1.00 H new ATOM 0 HA PHE A 2 9.001 -4.769 14.654 1.00 1.00 H new ATOM 0 HB2 PHE A 2 11.267 -5.614 14.183 1.00 1.00 H new ATOM 0 HB3 PHE A 2 11.580 -5.888 15.885 1.00 1.00 H new ATOM 0 HD1 PHE A 2 8.728 -6.729 13.566 1.00 1.00 H new ATOM 0 HD2 PHE A 2 11.604 -8.161 16.416 1.00 1.00 H new ATOM 0 HE1 PHE A 2 7.786 -9.015 13.369 1.00 1.00 H new ATOM 0 HE2 PHE A 2 10.659 -10.445 16.222 1.00 1.00 H new ATOM 0 HZ PHE A 2 8.751 -10.872 14.698 1.00 1.00 H new ATOM 34 N LEU A 3 9.465 -5.621 17.801 1.00 1.00 N ATOM 35 CA LEU A 3 8.712 -6.135 18.980 1.00 1.00 C ATOM 36 C LEU A 3 7.430 -5.322 19.175 1.00 1.00 C ATOM 37 O LEU A 3 6.462 -5.795 19.737 1.00 1.00 O ATOM 38 CB LEU A 3 9.659 -5.943 20.165 1.00 1.00 C ATOM 39 CG LEU A 3 10.143 -7.307 20.663 1.00 1.00 C ATOM 40 CD1 LEU A 3 9.009 -8.012 21.410 1.00 1.00 C ATOM 41 CD2 LEU A 3 10.577 -8.164 19.471 1.00 1.00 C ATOM 0 H LEU A 3 10.449 -5.415 17.971 1.00 1.00 H new ATOM 0 HA LEU A 3 8.413 -7.177 18.864 1.00 1.00 H new ATOM 0 HB2 LEU A 3 10.510 -5.330 19.868 1.00 1.00 H new ATOM 0 HB3 LEU A 3 9.149 -5.411 20.968 1.00 1.00 H new ATOM 0 HG LEU A 3 10.989 -7.166 21.336 1.00 1.00 H new ATOM 0 HD11 LEU A 3 9.355 -8.983 21.764 1.00 1.00 H new ATOM 0 HD12 LEU A 3 8.701 -7.404 22.261 1.00 1.00 H new ATOM 0 HD13 LEU A 3 8.162 -8.151 20.738 1.00 1.00 H new ATOM 0 HD21 LEU A 3 10.921 -9.135 19.827 1.00 1.00 H new ATOM 0 HD22 LEU A 3 9.732 -8.304 18.797 1.00 1.00 H new ATOM 0 HD23 LEU A 3 11.387 -7.664 18.939 1.00 1.00 H new ATOM 53 N ASN A 4 7.417 -4.103 18.709 1.00 1.00 N ATOM 54 CA ASN A 4 6.197 -3.258 18.861 1.00 1.00 C ATOM 55 C ASN A 4 5.076 -3.799 17.973 1.00 1.00 C ATOM 56 O ASN A 4 3.943 -3.924 18.392 1.00 1.00 O ATOM 57 CB ASN A 4 6.622 -1.863 18.401 1.00 1.00 C ATOM 58 CG ASN A 4 6.043 -0.813 19.350 1.00 1.00 C ATOM 59 OD1 ASN A 4 4.907 -0.410 19.208 1.00 1.00 O ATOM 60 ND2 ASN A 4 6.784 -0.350 20.319 1.00 1.00 N ATOM 0 H ASN A 4 8.198 -3.655 18.230 1.00 1.00 H new ATOM 0 HA ASN A 4 5.820 -3.250 19.884 1.00 1.00 H new ATOM 0 HB2 ASN A 4 7.709 -1.791 18.382 1.00 1.00 H new ATOM 0 HB3 ASN A 4 6.273 -1.682 17.385 1.00 1.00 H new ATOM 0 HD21 ASN A 4 6.409 0.351 20.958 1.00 1.00 H new ATOM 0 HD22 ASN A 4 7.739 -0.689 20.438 1.00 1.00 H new ATOM 67 N SER A 5 5.384 -4.129 16.748 1.00 1.00 N ATOM 68 CA SER A 5 4.334 -4.669 15.840 1.00 1.00 C ATOM 69 C SER A 5 3.882 -6.044 16.333 1.00 1.00 C ATOM 70 O SER A 5 2.711 -6.369 16.308 1.00 1.00 O ATOM 71 CB SER A 5 5.007 -4.776 14.470 1.00 1.00 C ATOM 72 OG SER A 5 4.087 -5.330 13.538 1.00 1.00 O ATOM 0 H SER A 5 6.315 -4.048 16.338 1.00 1.00 H new ATOM 0 HA SER A 5 3.448 -4.036 15.802 1.00 1.00 H new ATOM 0 HB2 SER A 5 5.334 -3.792 14.135 1.00 1.00 H new ATOM 0 HB3 SER A 5 5.897 -5.402 14.537 1.00 1.00 H new ATOM 0 HG SER A 5 4.514 -5.399 12.659 1.00 1.00 H new ATOM 78 N ALA A 6 4.798 -6.850 16.794 1.00 1.00 N ATOM 79 CA ALA A 6 4.411 -8.197 17.302 1.00 1.00 C ATOM 80 C ALA A 6 3.405 -8.041 18.444 1.00 1.00 C ATOM 81 O ALA A 6 2.548 -8.875 18.655 1.00 1.00 O ATOM 82 CB ALA A 6 5.711 -8.822 17.808 1.00 1.00 C ATOM 0 H ALA A 6 5.794 -6.636 16.841 1.00 1.00 H new ATOM 0 HA ALA A 6 3.941 -8.816 16.538 1.00 1.00 H new ATOM 0 HB1 ALA A 6 5.507 -9.819 18.199 1.00 1.00 H new ATOM 0 HB2 ALA A 6 6.424 -8.893 16.987 1.00 1.00 H new ATOM 0 HB3 ALA A 6 6.130 -8.200 18.599 1.00 1.00 H new ATOM 88 N MET A 7 3.504 -6.963 19.176 1.00 1.00 N ATOM 89 CA MET A 7 2.560 -6.727 20.302 1.00 1.00 C ATOM 90 C MET A 7 1.303 -6.026 19.785 1.00 1.00 C ATOM 91 O MET A 7 0.193 -6.402 20.106 1.00 1.00 O ATOM 92 CB MET A 7 3.322 -5.818 21.266 1.00 1.00 C ATOM 93 CG MET A 7 3.316 -6.434 22.666 1.00 1.00 C ATOM 94 SD MET A 7 2.202 -5.491 23.738 1.00 1.00 S ATOM 95 CE MET A 7 0.720 -5.643 22.711 1.00 1.00 C ATOM 0 H MET A 7 4.203 -6.233 19.040 1.00 1.00 H new ATOM 0 HA MET A 7 2.239 -7.652 20.782 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.347 -5.684 20.921 1.00 1.00 H new ATOM 0 HB3 MET A 7 2.862 -4.830 21.290 1.00 1.00 H new ATOM 0 HG2 MET A 7 2.995 -7.474 22.615 1.00 1.00 H new ATOM 0 HG3 MET A 7 4.324 -6.432 23.080 1.00 1.00 H new ATOM 0 HE1 MET A 7 -0.167 -5.505 23.329 1.00 1.00 H new ATOM 0 HE2 MET A 7 0.739 -4.884 21.929 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.693 -6.633 22.255 1.00 1.00 H new ATOM 105 N SER A 8 1.470 -5.011 18.984 1.00 1.00 N ATOM 106 CA SER A 8 0.284 -4.289 18.443 1.00 1.00 C ATOM 107 C SER A 8 -0.714 -5.292 17.861 1.00 1.00 C ATOM 108 O SER A 8 -1.910 -5.092 17.913 1.00 1.00 O ATOM 109 CB SER A 8 0.837 -3.380 17.347 1.00 1.00 C ATOM 110 OG SER A 8 -0.064 -2.300 17.134 1.00 1.00 O ATOM 0 H SER A 8 2.375 -4.650 18.681 1.00 1.00 H new ATOM 0 HA SER A 8 -0.243 -3.721 19.209 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.817 -3.000 17.634 1.00 1.00 H new ATOM 0 HB3 SER A 8 0.972 -3.944 16.424 1.00 1.00 H new ATOM 0 HG SER A 8 0.288 -1.713 16.432 1.00 1.00 H new ATOM 116 N SER A 9 -0.232 -6.375 17.314 1.00 1.00 N ATOM 117 CA SER A 9 -1.160 -7.390 16.740 1.00 1.00 C ATOM 118 C SER A 9 -2.010 -7.999 17.856 1.00 1.00 C ATOM 119 O SER A 9 -3.121 -8.440 17.636 1.00 1.00 O ATOM 120 CB SER A 9 -0.254 -8.449 16.116 1.00 1.00 C ATOM 121 OG SER A 9 -1.042 -9.562 15.714 1.00 1.00 O ATOM 0 H SER A 9 0.760 -6.600 17.240 1.00 1.00 H new ATOM 0 HA SER A 9 -1.845 -6.964 16.007 1.00 1.00 H new ATOM 0 HB2 SER A 9 0.274 -8.033 15.258 1.00 1.00 H new ATOM 0 HB3 SER A 9 0.503 -8.765 16.833 1.00 1.00 H new ATOM 0 HG SER A 9 -0.464 -10.244 15.311 1.00 1.00 H new ATOM 127 N LEU A 10 -1.494 -8.023 19.054 1.00 1.00 N ATOM 128 CA LEU A 10 -2.265 -8.598 20.189 1.00 1.00 C ATOM 129 C LEU A 10 -3.289 -7.580 20.694 1.00 1.00 C ATOM 130 O LEU A 10 -4.471 -7.848 20.744 1.00 1.00 O ATOM 131 CB LEU A 10 -1.221 -8.894 21.267 1.00 1.00 C ATOM 132 CG LEU A 10 -0.959 -10.397 21.320 1.00 1.00 C ATOM 133 CD1 LEU A 10 0.065 -10.699 22.416 1.00 1.00 C ATOM 134 CD2 LEU A 10 -2.267 -11.131 21.624 1.00 1.00 C ATOM 0 H LEU A 10 -0.569 -7.668 19.295 1.00 1.00 H new ATOM 0 HA LEU A 10 -2.819 -9.493 19.905 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -0.296 -8.360 21.049 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -1.573 -8.541 22.236 1.00 1.00 H new ATOM 0 HG LEU A 10 -0.569 -10.733 20.359 1.00 1.00 H new ATOM 0 HD11 LEU A 10 0.252 -11.772 22.454 1.00 1.00 H new ATOM 0 HD12 LEU A 10 0.996 -10.176 22.198 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -0.323 -10.364 23.378 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -2.081 -12.204 21.662 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -2.657 -10.796 22.585 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -2.995 -10.916 20.842 1.00 1.00 H new ATOM 146 N TYR A 11 -2.843 -6.411 21.064 1.00 1.00 N ATOM 147 CA TYR A 11 -3.798 -5.378 21.560 1.00 1.00 C ATOM 148 C TYR A 11 -4.621 -4.819 20.400 1.00 1.00 C ATOM 149 O TYR A 11 -5.816 -4.628 20.507 1.00 1.00 O ATOM 150 CB TYR A 11 -2.918 -4.287 22.169 1.00 1.00 C ATOM 151 CG TYR A 11 -3.060 -4.306 23.671 1.00 1.00 C ATOM 152 CD1 TYR A 11 -2.918 -5.509 24.374 1.00 1.00 C ATOM 153 CD2 TYR A 11 -3.334 -3.120 24.363 1.00 1.00 C ATOM 154 CE1 TYR A 11 -3.049 -5.525 25.767 1.00 1.00 C ATOM 155 CE2 TYR A 11 -3.465 -3.136 25.756 1.00 1.00 C ATOM 156 CZ TYR A 11 -3.323 -4.339 26.458 1.00 1.00 C ATOM 157 OH TYR A 11 -3.452 -4.354 27.833 1.00 1.00 O ATOM 0 H TYR A 11 -1.864 -6.127 21.045 1.00 1.00 H new ATOM 0 HA TYR A 11 -4.506 -5.782 22.284 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.877 -4.447 21.889 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -3.207 -3.311 21.778 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -2.707 -6.424 23.841 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -3.444 -2.192 23.821 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -2.939 -6.453 26.309 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -3.676 -2.221 26.289 1.00 1.00 H new ATOM 0 HH TYR A 11 -3.640 -3.447 28.154 1.00 1.00 H new ATOM 167 N SER A 12 -3.990 -4.559 19.292 1.00 1.00 N ATOM 168 CA SER A 12 -4.731 -4.014 18.120 1.00 1.00 C ATOM 169 C SER A 12 -5.407 -5.152 17.352 1.00 1.00 C ATOM 170 O SER A 12 -5.930 -4.961 16.272 1.00 1.00 O ATOM 171 CB SER A 12 -3.667 -3.340 17.256 1.00 1.00 C ATOM 172 OG SER A 12 -4.230 -2.196 16.627 1.00 1.00 O ATOM 0 H SER A 12 -2.991 -4.700 19.145 1.00 1.00 H new ATOM 0 HA SER A 12 -5.516 -3.317 18.413 1.00 1.00 H new ATOM 0 HB2 SER A 12 -2.814 -3.050 17.869 1.00 1.00 H new ATOM 0 HB3 SER A 12 -3.297 -4.037 16.505 1.00 1.00 H new ATOM 0 HG SER A 12 -5.063 -2.447 16.177 1.00 1.00 H new ATOM 178 N GLY A 13 -5.396 -6.335 17.900 1.00 1.00 N ATOM 179 CA GLY A 13 -6.032 -7.484 17.204 1.00 1.00 C ATOM 180 C GLY A 13 -7.420 -7.743 17.795 1.00 1.00 C ATOM 181 O GLY A 13 -8.317 -8.199 17.113 1.00 1.00 O ATOM 0 H GLY A 13 -4.973 -6.554 18.802 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -6.114 -7.275 16.137 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -5.410 -8.373 17.308 1.00 1.00 H new ATOM 185 N TRP A 14 -7.609 -7.461 19.055 1.00 1.00 N ATOM 186 CA TRP A 14 -8.942 -7.702 19.674 1.00 1.00 C ATOM 187 C TRP A 14 -9.672 -6.380 19.920 1.00 1.00 C ATOM 188 O TRP A 14 -10.886 -6.330 19.952 1.00 1.00 O ATOM 189 CB TRP A 14 -8.650 -8.422 20.993 1.00 1.00 C ATOM 190 CG TRP A 14 -8.080 -7.465 21.992 1.00 1.00 C ATOM 191 CD1 TRP A 14 -6.798 -7.471 22.424 1.00 1.00 C ATOM 192 CD2 TRP A 14 -8.746 -6.378 22.699 1.00 1.00 C ATOM 193 NE1 TRP A 14 -6.633 -6.455 23.347 1.00 1.00 N ATOM 194 CE2 TRP A 14 -7.804 -5.753 23.551 1.00 1.00 C ATOM 195 CE3 TRP A 14 -10.060 -5.877 22.683 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -8.153 -4.669 24.358 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -10.415 -4.788 23.496 1.00 1.00 C ATOM 198 CH2 TRP A 14 -9.463 -4.185 24.330 1.00 1.00 C ATOM 0 H TRP A 14 -6.901 -7.076 19.680 1.00 1.00 H new ATOM 0 HA TRP A 14 -9.590 -8.294 19.028 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -9.566 -8.864 21.384 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -7.950 -9.239 20.822 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -6.029 -8.157 22.101 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -5.753 -6.249 23.820 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -10.800 -6.332 22.042 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -7.416 -4.208 24.999 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -11.428 -4.413 23.479 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -9.742 -3.346 24.951 1.00 1.00 H new ATOM 209 N SER A 15 -8.950 -5.308 20.091 1.00 1.00 N ATOM 210 CA SER A 15 -9.615 -3.998 20.331 1.00 1.00 C ATOM 211 C SER A 15 -9.575 -3.137 19.070 1.00 1.00 C ATOM 212 O SER A 15 -10.383 -2.249 18.889 1.00 1.00 O ATOM 213 CB SER A 15 -8.809 -3.334 21.444 1.00 1.00 C ATOM 214 OG SER A 15 -9.690 -2.625 22.304 1.00 1.00 O ATOM 0 H SER A 15 -7.930 -5.283 20.075 1.00 1.00 H new ATOM 0 HA SER A 15 -10.664 -4.122 20.601 1.00 1.00 H new ATOM 0 HB2 SER A 15 -8.259 -4.087 22.009 1.00 1.00 H new ATOM 0 HB3 SER A 15 -8.072 -2.653 21.018 1.00 1.00 H new ATOM 0 HG SER A 15 -10.118 -3.252 22.924 1.00 1.00 H new ATOM 220 N SER A 16 -8.632 -3.377 18.201 1.00 1.00 N ATOM 221 CA SER A 16 -8.544 -2.550 16.965 1.00 1.00 C ATOM 222 C SER A 16 -8.646 -1.073 17.346 1.00 1.00 C ATOM 223 O SER A 16 -9.042 -0.239 16.556 1.00 1.00 O ATOM 224 CB SER A 16 -9.740 -2.975 16.117 1.00 1.00 C ATOM 225 OG SER A 16 -9.413 -2.837 14.740 1.00 1.00 O ATOM 0 H SER A 16 -7.923 -4.105 18.292 1.00 1.00 H new ATOM 0 HA SER A 16 -7.607 -2.687 16.426 1.00 1.00 H new ATOM 0 HB2 SER A 16 -10.008 -4.008 16.337 1.00 1.00 H new ATOM 0 HB3 SER A 16 -10.608 -2.362 16.359 1.00 1.00 H new ATOM 0 HG SER A 16 -10.179 -3.111 14.193 1.00 1.00 H new ATOM 231 N PHE A 17 -8.298 -0.753 18.561 1.00 1.00 N ATOM 232 CA PHE A 17 -8.374 0.658 19.022 1.00 1.00 C ATOM 233 C PHE A 17 -7.087 1.046 19.744 1.00 1.00 C ATOM 234 O PHE A 17 -6.571 2.130 19.581 1.00 1.00 O ATOM 235 CB PHE A 17 -9.545 0.681 19.998 1.00 1.00 C ATOM 236 CG PHE A 17 -9.621 2.032 20.667 1.00 1.00 C ATOM 237 CD1 PHE A 17 -8.750 2.339 21.720 1.00 1.00 C ATOM 238 CD2 PHE A 17 -10.562 2.976 20.238 1.00 1.00 C ATOM 239 CE1 PHE A 17 -8.819 3.591 22.343 1.00 1.00 C ATOM 240 CE2 PHE A 17 -10.631 4.227 20.863 1.00 1.00 C ATOM 241 CZ PHE A 17 -9.760 4.534 21.914 1.00 1.00 C ATOM 0 H PHE A 17 -7.961 -1.416 19.259 1.00 1.00 H new ATOM 0 HA PHE A 17 -8.504 1.357 18.196 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -10.476 0.473 19.470 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -9.422 -0.101 20.748 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -8.025 1.610 22.051 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -11.234 2.739 19.426 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -8.147 3.829 23.154 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -11.357 4.955 20.534 1.00 1.00 H new ATOM 0 HZ PHE A 17 -9.814 5.500 22.395 1.00 1.00 H new ATOM 251 N THR A 18 -6.581 0.160 20.553 1.00 1.00 N ATOM 252 CA THR A 18 -5.328 0.450 21.314 1.00 1.00 C ATOM 253 C THR A 18 -4.337 1.247 20.458 1.00 1.00 C ATOM 254 O THR A 18 -3.698 2.166 20.929 1.00 1.00 O ATOM 255 CB THR A 18 -4.753 -0.925 21.658 1.00 1.00 C ATOM 256 OG1 THR A 18 -4.612 -1.689 20.467 1.00 1.00 O ATOM 257 CG2 THR A 18 -5.694 -1.647 22.623 1.00 1.00 C ATOM 0 H THR A 18 -6.983 -0.762 20.723 1.00 1.00 H new ATOM 0 HA THR A 18 -5.522 1.053 22.201 1.00 1.00 H new ATOM 0 HB THR A 18 -3.778 -0.804 22.130 1.00 1.00 H new ATOM 0 HG1 THR A 18 -3.661 -1.795 20.257 1.00 1.00 H new ATOM 0 HG21 THR A 18 -5.283 -2.627 22.867 1.00 1.00 H new ATOM 0 HG22 THR A 18 -5.800 -1.060 23.535 1.00 1.00 H new ATOM 0 HG23 THR A 18 -6.671 -1.770 22.155 1.00 1.00 H new ATOM 265 N THR A 19 -4.199 0.901 19.207 1.00 1.00 N ATOM 266 CA THR A 19 -3.241 1.642 18.334 1.00 1.00 C ATOM 267 C THR A 19 -3.513 3.147 18.403 1.00 1.00 C ATOM 268 O THR A 19 -2.655 3.958 18.115 1.00 1.00 O ATOM 269 CB THR A 19 -3.499 1.112 16.922 1.00 1.00 C ATOM 270 OG1 THR A 19 -2.778 1.898 15.984 1.00 1.00 O ATOM 271 CG2 THR A 19 -4.994 1.185 16.611 1.00 1.00 C ATOM 0 H THR A 19 -4.705 0.141 18.752 1.00 1.00 H new ATOM 0 HA THR A 19 -2.206 1.495 18.641 1.00 1.00 H new ATOM 0 HB THR A 19 -3.169 0.075 16.857 1.00 1.00 H new ATOM 0 HG1 THR A 19 -2.941 1.559 15.079 1.00 1.00 H new ATOM 0 HG21 THR A 19 -5.175 0.807 15.605 1.00 1.00 H new ATOM 0 HG22 THR A 19 -5.545 0.580 17.331 1.00 1.00 H new ATOM 0 HG23 THR A 19 -5.329 2.220 16.675 1.00 1.00 H new ATOM 279 N GLY A 20 -4.701 3.526 18.783 1.00 1.00 N ATOM 280 CA GLY A 20 -5.033 4.973 18.873 1.00 1.00 C ATOM 281 C GLY A 20 -4.222 5.617 20.000 1.00 1.00 C ATOM 282 O GLY A 20 -3.674 6.690 19.848 1.00 1.00 O ATOM 0 H GLY A 20 -5.459 2.892 19.036 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -4.814 5.466 17.926 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -6.099 5.101 19.060 1.00 1.00 H new ATOM 286 N ALA A 21 -4.144 4.969 21.130 1.00 1.00 N ATOM 287 CA ALA A 21 -3.372 5.544 22.270 1.00 1.00 C ATOM 288 C ALA A 21 -1.878 5.592 21.930 1.00 1.00 C ATOM 289 O ALA A 21 -1.173 6.503 22.319 1.00 1.00 O ATOM 290 CB ALA A 21 -3.625 4.592 23.438 1.00 1.00 C ATOM 0 H ALA A 21 -4.581 4.066 21.314 1.00 1.00 H new ATOM 0 HA ALA A 21 -3.677 6.565 22.501 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -3.089 4.946 24.319 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -4.693 4.556 23.653 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -3.273 3.594 23.177 1.00 1.00 H new ATOM 296 N SER A 22 -1.392 4.620 21.210 1.00 1.00 N ATOM 297 CA SER A 22 0.054 4.609 20.850 1.00 1.00 C ATOM 298 C SER A 22 0.294 5.431 19.580 1.00 1.00 C ATOM 299 O SER A 22 1.377 5.925 19.345 1.00 1.00 O ATOM 300 CB SER A 22 0.390 3.139 20.606 1.00 1.00 C ATOM 301 OG SER A 22 -0.534 2.323 21.314 1.00 1.00 O ATOM 0 H SER A 22 -1.934 3.832 20.855 1.00 1.00 H new ATOM 0 HA SER A 22 0.675 5.047 21.632 1.00 1.00 H new ATOM 0 HB2 SER A 22 0.347 2.916 19.540 1.00 1.00 H new ATOM 0 HB3 SER A 22 1.407 2.927 20.935 1.00 1.00 H new ATOM 0 HG SER A 22 -0.323 1.379 21.158 1.00 1.00 H new ATOM 307 N LYS A 23 -0.710 5.577 18.760 1.00 1.00 N ATOM 308 CA LYS A 23 -0.541 6.362 17.507 1.00 1.00 C ATOM 309 C LYS A 23 -1.849 7.070 17.145 1.00 1.00 C ATOM 310 O LYS A 23 -2.138 8.085 17.757 1.00 1.00 O ATOM 311 CB LYS A 23 -0.176 5.328 16.440 1.00 1.00 C ATOM 312 CG LYS A 23 1.111 5.755 15.732 1.00 1.00 C ATOM 313 CD LYS A 23 1.111 5.206 14.304 1.00 1.00 C ATOM 314 CE LYS A 23 0.226 6.086 13.419 1.00 1.00 C ATOM 315 NZ LYS A 23 1.171 6.993 12.711 1.00 1.00 N ATOM 316 OXT LYS A 23 -2.539 6.584 16.265 1.00 1.00 O ATOM 0 H LYS A 23 -1.641 5.186 18.905 1.00 1.00 H new ATOM 0 HA LYS A 23 0.221 7.136 17.603 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -0.043 4.348 16.899 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -0.987 5.234 15.717 1.00 1.00 H new ATOM 0 HG2 LYS A 23 1.187 6.842 15.715 1.00 1.00 H new ATOM 0 HG3 LYS A 23 1.979 5.383 16.276 1.00 1.00 H new ATOM 0 HD2 LYS A 23 2.128 5.183 13.912 1.00 1.00 H new ATOM 0 HD3 LYS A 23 0.744 4.180 14.298 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -0.348 5.485 12.714 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -0.491 6.650 14.015 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 0.638 7.628 12.084 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 1.699 7.557 13.408 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 1.837 6.428 12.147 1.00 1.00 H new