USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 165 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 13 THR OG1 : rot 98:sc= 0.933 USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 0.81 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 7 SER OG : rot -6:sc= 0.803 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -1:sc= 0.848 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N VAL A 3 -8.344 -6.322 -0.055 1.00 0.00 N ATOM 27 CA VAL A 3 -8.240 -7.129 1.157 1.00 0.00 C ATOM 28 C VAL A 3 -7.043 -8.078 1.098 1.00 0.00 C ATOM 29 O VAL A 3 -7.142 -9.242 1.486 1.00 0.00 O ATOM 30 CB VAL A 3 -9.522 -7.953 1.392 1.00 0.00 C ATOM 31 CG1 VAL A 3 -10.714 -7.036 1.617 1.00 0.00 C ATOM 32 CG2 VAL A 3 -9.776 -8.892 0.221 1.00 0.00 C ATOM 0 HA VAL A 3 -8.102 -6.433 1.985 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.384 -8.557 2.289 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.609 -7.636 1.781 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.532 -6.410 2.491 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.857 -6.403 0.741 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -10.685 -9.465 0.405 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -9.893 -8.310 -0.693 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.933 -9.574 0.112 1.00 0.00 H new ATOM 42 N ARG A 4 -5.911 -7.570 0.623 1.00 0.00 N ATOM 43 CA ARG A 4 -4.698 -8.375 0.520 1.00 0.00 C ATOM 44 C ARG A 4 -3.454 -7.499 0.601 1.00 0.00 C ATOM 45 O ARG A 4 -3.102 -6.813 -0.356 1.00 0.00 O ATOM 46 CB ARG A 4 -4.686 -9.163 -0.787 1.00 0.00 C ATOM 47 CG ARG A 4 -5.909 -10.042 -0.985 1.00 0.00 C ATOM 48 CD ARG A 4 -5.852 -10.784 -2.310 1.00 0.00 C ATOM 49 NE ARG A 4 -4.700 -11.678 -2.386 1.00 0.00 N ATOM 50 CZ ARG A 4 -4.441 -12.465 -3.428 1.00 0.00 C ATOM 51 NH1 ARG A 4 -5.249 -12.473 -4.482 1.00 0.00 N ATOM 52 NH2 ARG A 4 -3.370 -13.249 -3.418 1.00 0.00 N ATOM 0 H ARG A 4 -5.807 -6.607 0.304 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.690 -9.073 1.358 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.613 -8.465 -1.621 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.793 -9.787 -0.816 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.979 -10.760 -0.168 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.809 -9.429 -0.949 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.768 -11.360 -2.443 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.807 -10.064 -3.127 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.056 -11.701 -1.595 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.074 -11.874 -4.497 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.044 -13.079 -5.277 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.745 -13.249 -2.612 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.172 -13.852 -4.217 1.00 0.00 H new ATOM 66 N GLN A 5 -2.795 -7.527 1.751 1.00 0.00 N ATOM 67 CA GLN A 5 -1.590 -6.734 1.961 1.00 0.00 C ATOM 68 C GLN A 5 -0.336 -7.590 1.808 1.00 0.00 C ATOM 69 O GLN A 5 -0.399 -8.819 1.859 1.00 0.00 O ATOM 70 CB GLN A 5 -1.623 -6.079 3.343 1.00 0.00 C ATOM 71 CG GLN A 5 -0.324 -5.388 3.732 1.00 0.00 C ATOM 72 CD GLN A 5 -0.424 -4.666 5.060 1.00 0.00 C ATOM 73 OE1 GLN A 5 -1.176 -5.070 5.947 1.00 0.00 O ATOM 74 NE2 GLN A 5 0.340 -3.587 5.206 1.00 0.00 N ATOM 0 H GLN A 5 -3.074 -8.091 2.554 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.560 -5.953 1.201 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.432 -5.349 3.369 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.855 -6.839 4.089 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.475 -6.127 3.784 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.049 -4.675 2.955 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.949 -3.287 4.445 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.317 -3.060 6.079 1.00 0.00 H new ATOM 83 N TRP A 6 0.800 -6.928 1.621 1.00 0.00 N ATOM 84 CA TRP A 6 2.074 -7.618 1.461 1.00 0.00 C ATOM 85 C TRP A 6 3.234 -6.657 1.744 1.00 0.00 C ATOM 86 O TRP A 6 3.073 -5.687 2.485 1.00 0.00 O ATOM 87 CB TRP A 6 2.174 -8.204 0.047 1.00 0.00 C ATOM 88 CG TRP A 6 2.374 -7.171 -1.016 1.00 0.00 C ATOM 89 CD1 TRP A 6 1.506 -6.177 -1.361 1.00 0.00 C ATOM 90 CD2 TRP A 6 3.512 -7.028 -1.875 1.00 0.00 C ATOM 91 NE1 TRP A 6 2.031 -5.423 -2.381 1.00 0.00 N ATOM 92 CE2 TRP A 6 3.263 -5.925 -2.715 1.00 0.00 C ATOM 93 CE3 TRP A 6 4.715 -7.725 -2.013 1.00 0.00 C ATOM 94 CZ2 TRP A 6 4.176 -5.505 -3.679 1.00 0.00 C ATOM 95 CZ3 TRP A 6 5.621 -7.307 -2.972 1.00 0.00 C ATOM 96 CH2 TRP A 6 5.346 -6.206 -3.792 1.00 0.00 C ATOM 0 H TRP A 6 0.864 -5.911 1.576 1.00 0.00 H new ATOM 0 HA TRP A 6 2.133 -8.438 2.177 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.002 -8.912 0.014 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.265 -8.765 -0.170 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.545 -6.008 -0.899 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.579 -4.620 -2.819 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.934 -8.574 -1.383 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.968 -4.657 -4.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.554 -7.838 -3.090 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.074 -5.903 -4.530 1.00 0.00 H new ATOM 107 N SER A 7 4.399 -6.924 1.157 1.00 0.00 N ATOM 108 CA SER A 7 5.567 -6.075 1.362 1.00 0.00 C ATOM 109 C SER A 7 5.697 -5.040 0.248 1.00 0.00 C ATOM 110 O SER A 7 6.802 -4.724 -0.194 1.00 0.00 O ATOM 111 CB SER A 7 6.834 -6.931 1.428 1.00 0.00 C ATOM 112 OG SER A 7 7.022 -7.657 0.226 1.00 0.00 O ATOM 0 H SER A 7 4.557 -7.719 0.538 1.00 0.00 H new ATOM 0 HA SER A 7 5.439 -5.546 2.306 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.699 -6.293 1.610 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.766 -7.623 2.268 1.00 0.00 H new ATOM 0 HG SER A 7 6.244 -7.532 -0.357 1.00 0.00 H new ATOM 118 N GLY A 8 4.563 -4.509 -0.198 1.00 0.00 N ATOM 119 CA GLY A 8 4.576 -3.516 -1.256 1.00 0.00 C ATOM 120 C GLY A 8 4.602 -2.096 -0.728 1.00 0.00 C ATOM 121 O GLY A 8 5.137 -1.197 -1.376 1.00 0.00 O ATOM 0 H GLY A 8 3.636 -4.748 0.154 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.447 -3.679 -1.890 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.695 -3.649 -1.884 1.00 0.00 H new ATOM 125 N TYR A 9 4.026 -1.893 0.452 1.00 0.00 N ATOM 126 CA TYR A 9 3.983 -0.570 1.066 1.00 0.00 C ATOM 127 C TYR A 9 5.382 0.035 1.156 1.00 0.00 C ATOM 128 O TYR A 9 6.240 -0.461 1.885 1.00 0.00 O ATOM 129 CB TYR A 9 3.358 -0.649 2.460 1.00 0.00 C ATOM 130 CG TYR A 9 3.297 0.683 3.176 1.00 0.00 C ATOM 131 CD1 TYR A 9 2.365 1.647 2.813 1.00 0.00 C ATOM 132 CD2 TYR A 9 4.172 0.974 4.215 1.00 0.00 C ATOM 133 CE1 TYR A 9 2.308 2.863 3.465 1.00 0.00 C ATOM 134 CE2 TYR A 9 4.120 2.188 4.872 1.00 0.00 C ATOM 135 CZ TYR A 9 3.187 3.129 4.493 1.00 0.00 C ATOM 136 OH TYR A 9 3.132 4.340 5.145 1.00 0.00 O ATOM 0 H TYR A 9 3.582 -2.628 1.003 1.00 0.00 H new ATOM 0 HA TYR A 9 3.368 0.074 0.437 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.349 -1.052 2.374 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.931 -1.351 3.066 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.674 1.442 2.008 1.00 0.00 H new ATOM 0 HD2 TYR A 9 4.905 0.239 4.514 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.578 3.602 3.171 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.807 2.399 5.678 1.00 0.00 H new ATOM 0 HH TYR A 9 3.818 4.367 5.844 1.00 0.00 H new ATOM 146 N ASP A 10 5.603 1.112 0.408 1.00 0.00 N ATOM 147 CA ASP A 10 6.895 1.784 0.399 1.00 0.00 C ATOM 148 C ASP A 10 6.882 3.005 1.321 1.00 0.00 C ATOM 149 O ASP A 10 6.241 4.012 1.015 1.00 0.00 O ATOM 150 CB ASP A 10 7.259 2.212 -1.024 1.00 0.00 C ATOM 151 CG ASP A 10 8.641 2.832 -1.107 1.00 0.00 C ATOM 152 OD1 ASP A 10 9.620 2.077 -1.285 1.00 0.00 O ATOM 153 OD2 ASP A 10 8.743 4.072 -0.993 1.00 0.00 O ATOM 0 H ASP A 10 4.903 1.537 -0.200 1.00 0.00 H new ATOM 0 HA ASP A 10 7.644 1.082 0.765 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.212 1.346 -1.684 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.521 2.928 -1.385 1.00 0.00 H new ATOM 158 N PRO A 11 7.588 2.931 2.464 1.00 0.00 N ATOM 159 CA PRO A 11 7.648 4.039 3.423 1.00 0.00 C ATOM 160 C PRO A 11 8.349 5.257 2.838 1.00 0.00 C ATOM 161 O PRO A 11 7.946 6.396 3.077 1.00 0.00 O ATOM 162 CB PRO A 11 8.459 3.474 4.598 1.00 0.00 C ATOM 163 CG PRO A 11 8.524 2.002 4.385 1.00 0.00 C ATOM 164 CD PRO A 11 8.383 1.776 2.909 1.00 0.00 C ATOM 0 HA PRO A 11 6.653 4.379 3.710 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.458 3.908 4.626 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.982 3.709 5.550 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.469 1.599 4.750 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.729 1.496 4.932 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.353 1.740 2.413 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.880 0.834 2.693 1.00 0.00 H new ATOM 172 N ARG A 12 9.405 5.005 2.070 1.00 0.00 N ATOM 173 CA ARG A 12 10.174 6.077 1.444 1.00 0.00 C ATOM 174 C ARG A 12 9.262 7.033 0.681 1.00 0.00 C ATOM 175 O ARG A 12 9.373 8.252 0.815 1.00 0.00 O ATOM 176 CB ARG A 12 11.216 5.496 0.486 1.00 0.00 C ATOM 177 CG ARG A 12 12.091 4.420 1.106 1.00 0.00 C ATOM 178 CD ARG A 12 13.154 3.943 0.130 1.00 0.00 C ATOM 179 NE ARG A 12 13.802 2.718 0.587 1.00 0.00 N ATOM 180 CZ ARG A 12 14.990 2.300 0.156 1.00 0.00 C ATOM 181 NH1 ARG A 12 15.664 3.005 -0.743 1.00 0.00 N ATOM 182 NH2 ARG A 12 15.507 1.173 0.626 1.00 0.00 N ATOM 0 H ARG A 12 9.748 4.067 1.866 1.00 0.00 H new ATOM 0 HA ARG A 12 10.678 6.631 2.236 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.705 5.079 -0.382 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.852 6.304 0.124 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.568 4.810 2.005 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.472 3.577 1.413 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.700 3.771 -0.846 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.904 4.723 -0.000 1.00 0.00 H new ATOM 0 HE ARG A 12 13.315 2.148 1.278 1.00 0.00 H new ATOM 0 HH11 ARG A 12 15.272 3.873 -1.108 1.00 0.00 H new ATOM 0 HH12 ARG A 12 16.574 2.679 -1.069 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.994 0.626 1.318 1.00 0.00 H new ATOM 0 HH22 ARG A 12 16.417 0.853 0.296 1.00 0.00 H new ATOM 196 N THR A 13 8.363 6.471 -0.119 1.00 0.00 N ATOM 197 CA THR A 13 7.439 7.275 -0.910 1.00 0.00 C ATOM 198 C THR A 13 6.047 7.321 -0.285 1.00 0.00 C ATOM 199 O THR A 13 5.098 7.813 -0.896 1.00 0.00 O ATOM 200 CB THR A 13 7.329 6.738 -2.349 1.00 0.00 C ATOM 201 OG1 THR A 13 6.593 5.510 -2.359 1.00 0.00 O ATOM 202 CG2 THR A 13 8.711 6.507 -2.944 1.00 0.00 C ATOM 0 H THR A 13 8.254 5.464 -0.237 1.00 0.00 H new ATOM 0 HA THR A 13 7.845 8.286 -0.930 1.00 0.00 H new ATOM 0 HB THR A 13 6.806 7.480 -2.952 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.660 5.690 -2.597 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.611 6.128 -3.961 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.262 7.447 -2.960 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.251 5.780 -2.337 1.00 0.00 H new ATOM 210 N GLY A 14 5.939 6.813 0.938 1.00 0.00 N ATOM 211 CA GLY A 14 4.665 6.803 1.642 1.00 0.00 C ATOM 212 C GLY A 14 3.494 6.399 0.763 1.00 0.00 C ATOM 213 O GLY A 14 2.366 6.840 0.983 1.00 0.00 O ATOM 0 H GLY A 14 6.715 6.405 1.459 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.730 6.117 2.486 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.477 7.795 2.052 1.00 0.00 H new ATOM 217 N THR A 15 3.758 5.559 -0.234 1.00 0.00 N ATOM 218 CA THR A 15 2.712 5.105 -1.141 1.00 0.00 C ATOM 219 C THR A 15 2.949 3.665 -1.583 1.00 0.00 C ATOM 220 O THR A 15 4.086 3.195 -1.624 1.00 0.00 O ATOM 221 CB THR A 15 2.622 6.003 -2.389 1.00 0.00 C ATOM 222 OG1 THR A 15 3.888 6.048 -3.056 1.00 0.00 O ATOM 223 CG2 THR A 15 2.191 7.412 -2.010 1.00 0.00 C ATOM 0 H THR A 15 4.684 5.181 -0.433 1.00 0.00 H new ATOM 0 HA THR A 15 1.773 5.162 -0.591 1.00 0.00 H new ATOM 0 HB THR A 15 1.876 5.579 -3.061 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.820 6.620 -3.849 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.134 8.029 -2.907 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.212 7.377 -1.531 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.917 7.841 -1.320 1.00 0.00 H new ATOM 231 N TRP A 16 1.864 2.971 -1.911 1.00 0.00 N ATOM 232 CA TRP A 16 1.943 1.585 -2.352 1.00 0.00 C ATOM 233 C TRP A 16 2.421 1.500 -3.798 1.00 0.00 C ATOM 234 O TRP A 16 2.343 2.477 -4.545 1.00 0.00 O ATOM 235 CB TRP A 16 0.578 0.911 -2.210 1.00 0.00 C ATOM 236 CG TRP A 16 0.114 0.802 -0.790 1.00 0.00 C ATOM 237 CD1 TRP A 16 -0.142 1.831 0.071 1.00 0.00 C ATOM 238 CD2 TRP A 16 -0.147 -0.405 -0.063 1.00 0.00 C ATOM 239 NE1 TRP A 16 -0.550 1.338 1.287 1.00 0.00 N ATOM 240 CE2 TRP A 16 -0.561 -0.031 1.230 1.00 0.00 C ATOM 241 CE3 TRP A 16 -0.074 -1.764 -0.380 1.00 0.00 C ATOM 242 CZ2 TRP A 16 -0.898 -0.967 2.203 1.00 0.00 C ATOM 243 CZ3 TRP A 16 -0.410 -2.692 0.587 1.00 0.00 C ATOM 244 CH2 TRP A 16 -0.818 -2.289 1.864 1.00 0.00 C ATOM 0 H TRP A 16 0.917 3.348 -1.879 1.00 0.00 H new ATOM 0 HA TRP A 16 2.666 1.066 -1.722 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.159 1.474 -2.783 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.626 -0.087 -2.646 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.039 2.879 -0.169 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -0.803 1.900 2.100 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.239 -2.083 -1.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -1.211 -0.660 3.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -0.357 -3.745 0.354 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -1.075 -3.039 2.597 1.00 0.00 H new ATOM 255 N ARG A 17 2.915 0.330 -4.188 1.00 0.00 N ATOM 256 CA ARG A 17 3.409 0.123 -5.547 1.00 0.00 C ATOM 257 C ARG A 17 2.582 -0.922 -6.285 1.00 0.00 C ATOM 258 O ARG A 17 2.420 -0.853 -7.504 1.00 0.00 O ATOM 259 CB ARG A 17 4.878 -0.301 -5.516 1.00 0.00 C ATOM 260 CG ARG A 17 5.131 -1.567 -4.718 1.00 0.00 C ATOM 261 CD ARG A 17 6.604 -1.943 -4.723 1.00 0.00 C ATOM 262 NE ARG A 17 6.857 -3.181 -3.990 1.00 0.00 N ATOM 263 CZ ARG A 17 8.071 -3.595 -3.633 1.00 0.00 C ATOM 264 NH1 ARG A 17 9.143 -2.873 -3.938 1.00 0.00 N ATOM 265 NH2 ARG A 17 8.214 -4.733 -2.968 1.00 0.00 N ATOM 0 H ARG A 17 2.985 -0.489 -3.584 1.00 0.00 H new ATOM 0 HA ARG A 17 3.318 1.068 -6.083 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.225 -0.451 -6.538 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.472 0.509 -5.093 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.794 -1.425 -3.691 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.544 -2.385 -5.136 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.946 -2.055 -5.752 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.186 -1.135 -4.280 1.00 0.00 H new ATOM 0 HE ARG A 17 6.058 -3.762 -3.737 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.039 -1.996 -4.448 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.070 -3.195 -3.662 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.394 -5.291 -2.730 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.144 -5.050 -2.694 1.00 0.00 H new ATOM 279 N SER A 18 2.063 -1.889 -5.542 1.00 0.00 N ATOM 280 CA SER A 18 1.255 -2.955 -6.126 1.00 0.00 C ATOM 281 C SER A 18 -0.166 -2.477 -6.406 1.00 0.00 C ATOM 282 O SER A 18 -0.487 -1.304 -6.222 1.00 0.00 O ATOM 283 CB SER A 18 1.219 -4.165 -5.193 1.00 0.00 C ATOM 284 OG SER A 18 0.721 -3.809 -3.914 1.00 0.00 O ATOM 0 H SER A 18 2.186 -1.959 -4.532 1.00 0.00 H new ATOM 0 HA SER A 18 1.714 -3.243 -7.072 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.592 -4.944 -5.627 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.221 -4.581 -5.093 1.00 0.00 H new ATOM 0 HG SER A 18 0.520 -2.850 -3.896 1.00 0.00 H new ATOM 290 N SER A 19 -1.011 -3.399 -6.855 1.00 0.00 N ATOM 291 CA SER A 19 -2.399 -3.080 -7.163 1.00 0.00 C ATOM 292 C SER A 19 -3.182 -2.732 -5.899 1.00 0.00 C ATOM 293 O SER A 19 -4.256 -2.137 -5.973 1.00 0.00 O ATOM 294 CB SER A 19 -3.066 -4.258 -7.877 1.00 0.00 C ATOM 295 OG SER A 19 -4.418 -3.966 -8.188 1.00 0.00 O ATOM 0 H SER A 19 -0.758 -4.374 -7.014 1.00 0.00 H new ATOM 0 HA SER A 19 -2.404 -2.209 -7.818 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.521 -4.489 -8.792 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.018 -5.145 -7.245 1.00 0.00 H new ATOM 0 HG SER A 19 -4.822 -4.733 -8.645 1.00 0.00 H new ATOM 301 N ILE A 20 -2.643 -3.103 -4.738 1.00 0.00 N ATOM 302 CA ILE A 20 -3.305 -2.820 -3.470 1.00 0.00 C ATOM 303 C ILE A 20 -3.561 -1.326 -3.312 1.00 0.00 C ATOM 304 O ILE A 20 -2.804 -0.500 -3.822 1.00 0.00 O ATOM 305 CB ILE A 20 -2.479 -3.323 -2.266 1.00 0.00 C ATOM 306 CG1 ILE A 20 -2.130 -4.805 -2.431 1.00 0.00 C ATOM 307 CG2 ILE A 20 -3.244 -3.101 -0.969 1.00 0.00 C ATOM 308 CD1 ILE A 20 -3.314 -5.674 -2.797 1.00 0.00 C ATOM 0 H ILE A 20 -1.755 -3.597 -4.652 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.256 -3.353 -3.486 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.550 -2.754 -2.226 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.366 -4.905 -3.202 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.695 -5.172 -1.501 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.649 -3.461 -0.130 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.444 -2.037 -0.842 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.187 -3.646 -1.005 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.988 -6.709 -2.896 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.071 -5.605 -2.016 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.736 -5.334 -3.743 1.00 0.00 H new ATOM 320 N ALA A 21 -4.633 -0.982 -2.604 1.00 0.00 N ATOM 321 CA ALA A 21 -4.988 0.416 -2.382 1.00 0.00 C ATOM 322 C ALA A 21 -3.784 1.221 -1.903 1.00 0.00 C ATOM 323 O ALA A 21 -3.200 0.927 -0.861 1.00 0.00 O ATOM 324 CB ALA A 21 -6.125 0.521 -1.379 1.00 0.00 C ATOM 0 H ALA A 21 -5.271 -1.652 -2.174 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.317 0.834 -3.333 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.378 1.570 -1.224 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.997 -0.010 -1.761 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.817 0.079 -0.432 1.00 0.00 H new ATOM 330 N TYR A 22 -3.420 2.241 -2.675 1.00 0.00 N ATOM 331 CA TYR A 22 -2.281 3.085 -2.336 1.00 0.00 C ATOM 332 C TYR A 22 -2.679 4.174 -1.348 1.00 0.00 C ATOM 333 O TYR A 22 -3.864 4.430 -1.130 1.00 0.00 O ATOM 334 CB TYR A 22 -1.690 3.717 -3.598 1.00 0.00 C ATOM 335 CG TYR A 22 -2.626 4.685 -4.290 1.00 0.00 C ATOM 336 CD1 TYR A 22 -3.628 4.227 -5.137 1.00 0.00 C ATOM 337 CD2 TYR A 22 -2.508 6.054 -4.096 1.00 0.00 C ATOM 338 CE1 TYR A 22 -4.485 5.108 -5.771 1.00 0.00 C ATOM 339 CE2 TYR A 22 -3.359 6.942 -4.724 1.00 0.00 C ATOM 340 CZ TYR A 22 -4.346 6.464 -5.561 1.00 0.00 C ATOM 341 OH TYR A 22 -5.196 7.344 -6.190 1.00 0.00 O ATOM 0 H TYR A 22 -3.897 2.502 -3.538 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.526 2.454 -1.866 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.770 4.240 -3.335 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.418 2.926 -4.297 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.739 3.166 -5.303 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.736 6.432 -3.442 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.259 4.736 -6.427 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.252 8.004 -4.561 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.965 8.261 -5.935 1.00 0.00 H new ATOM 351 N GLY A 23 -1.678 4.809 -0.751 1.00 0.00 N ATOM 352 CA GLY A 23 -1.937 5.867 0.209 1.00 0.00 C ATOM 353 C GLY A 23 -2.764 5.391 1.388 1.00 0.00 C ATOM 354 O GLY A 23 -3.487 6.175 2.003 1.00 0.00 O ATOM 0 H GLY A 23 -0.691 4.611 -0.914 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.989 6.265 0.571 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.457 6.686 -0.289 1.00 0.00 H new ATOM 358 N GLY A 24 -2.659 4.103 1.701 1.00 0.00 N ATOM 359 CA GLY A 24 -3.409 3.547 2.812 1.00 0.00 C ATOM 360 C GLY A 24 -3.881 2.132 2.542 1.00 0.00 C ATOM 361 O GLY A 24 -4.107 1.755 1.392 1.00 0.00 O ATOM 0 H GLY A 24 -2.068 3.435 1.205 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.786 3.555 3.707 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.271 4.181 3.018 1.00 0.00 H new ATOM 365 N GLY A 25 -4.031 1.348 3.603 1.00 0.00 N ATOM 366 CA GLY A 25 -4.479 -0.025 3.454 1.00 0.00 C ATOM 367 C GLY A 25 -5.960 -0.185 3.732 1.00 0.00 C ATOM 368 O GLY A 25 -6.498 0.590 4.550 1.00 0.00 O ATOM 369 OXT GLY A 25 -6.583 -1.086 3.131 1.00 0.00 O ATOM 0 H GLY A 25 -3.851 1.638 4.564 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.264 -0.366 2.441 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.914 -0.664 4.133 1.00 0.00 H new