USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 250 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 HIS : no HD1:sc= -0.348 X(o=-0.35,f=-0.41) USER MOD Single : A 1 HIS N :NH3+ -108:sc= 0.0204 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0315 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.351 K(o=-0.35,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -10.525 10.724 5.740 1.00 0.00 N ATOM 2 CA HIS A 1 -11.911 10.190 5.900 1.00 0.00 C ATOM 3 C HIS A 1 -12.142 9.738 7.348 1.00 0.00 C ATOM 4 O HIS A 1 -11.238 9.261 8.009 1.00 0.00 O ATOM 5 CB HIS A 1 -11.996 8.997 4.941 1.00 0.00 C ATOM 6 CG HIS A 1 -13.409 8.477 4.904 1.00 0.00 C ATOM 7 ND1 HIS A 1 -13.722 7.170 5.243 1.00 0.00 N ATOM 8 CD2 HIS A 1 -14.600 9.074 4.573 1.00 0.00 C ATOM 9 CE1 HIS A 1 -15.053 7.026 5.110 1.00 0.00 C ATOM 10 NE2 HIS A 1 -15.637 8.156 4.704 1.00 0.00 N ATOM 0 H1 HIS A 1 -10.562 11.757 5.628 1.00 0.00 H new ATOM 0 H2 HIS A 1 -9.962 10.487 6.582 1.00 0.00 H new ATOM 0 H3 HIS A 1 -10.085 10.300 4.898 1.00 0.00 H new ATOM 0 HA HIS A 1 -12.669 10.941 5.678 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -11.683 9.298 3.941 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -11.316 8.209 5.264 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -14.715 10.101 4.259 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -15.585 6.107 5.308 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -16.629 8.312 4.528 1.00 0.00 H new ATOM 17 N SER A 2 -13.347 9.884 7.839 1.00 0.00 N ATOM 18 CA SER A 2 -13.652 9.467 9.244 1.00 0.00 C ATOM 19 C SER A 2 -14.453 8.156 9.251 1.00 0.00 C ATOM 20 O SER A 2 -15.373 7.993 10.029 1.00 0.00 O ATOM 21 CB SER A 2 -14.485 10.614 9.823 1.00 0.00 C ATOM 22 OG SER A 2 -15.514 10.963 8.903 1.00 0.00 O ATOM 0 H SER A 2 -14.137 10.276 7.326 1.00 0.00 H new ATOM 0 HA SER A 2 -12.749 9.284 9.827 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.921 10.316 10.777 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.849 11.477 10.019 1.00 0.00 H new ATOM 0 HG SER A 2 -16.049 11.696 9.273 1.00 0.00 H new ATOM 28 N VAL A 3 -14.094 7.226 8.383 1.00 0.00 N ATOM 29 CA VAL A 3 -14.805 5.897 8.292 1.00 0.00 C ATOM 30 C VAL A 3 -16.308 6.028 8.585 1.00 0.00 C ATOM 31 O VAL A 3 -16.877 5.256 9.334 1.00 0.00 O ATOM 32 CB VAL A 3 -14.119 4.977 9.316 1.00 0.00 C ATOM 33 CG1 VAL A 3 -12.643 4.809 8.945 1.00 0.00 C ATOM 34 CG2 VAL A 3 -14.221 5.563 10.730 1.00 0.00 C ATOM 0 H VAL A 3 -13.324 7.335 7.722 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.738 5.492 7.282 1.00 0.00 H new ATOM 0 HB VAL A 3 -14.621 4.009 9.301 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.157 4.157 9.671 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -12.566 4.367 7.952 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -12.154 5.783 8.948 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.729 4.895 11.437 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -13.736 6.539 10.755 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -15.270 5.672 11.004 1.00 0.00 H new ATOM 44 N SER A 4 -16.948 7.000 7.990 1.00 0.00 N ATOM 45 CA SER A 4 -18.414 7.192 8.218 1.00 0.00 C ATOM 46 C SER A 4 -19.229 6.534 7.099 1.00 0.00 C ATOM 47 O SER A 4 -20.395 6.231 7.267 1.00 0.00 O ATOM 48 CB SER A 4 -18.622 8.707 8.219 1.00 0.00 C ATOM 49 OG SER A 4 -19.535 9.054 9.253 1.00 0.00 O ATOM 0 H SER A 4 -16.519 7.672 7.354 1.00 0.00 H new ATOM 0 HA SER A 4 -18.744 6.734 9.150 1.00 0.00 H new ATOM 0 HB2 SER A 4 -17.671 9.216 8.372 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.007 9.034 7.253 1.00 0.00 H new ATOM 0 HG SER A 4 -19.670 10.025 9.258 1.00 0.00 H new ATOM 55 N HIS A 5 -18.624 6.308 5.964 1.00 0.00 N ATOM 56 CA HIS A 5 -19.355 5.669 4.828 1.00 0.00 C ATOM 57 C HIS A 5 -18.675 4.354 4.414 1.00 0.00 C ATOM 58 O HIS A 5 -18.737 3.959 3.265 1.00 0.00 O ATOM 59 CB HIS A 5 -19.291 6.694 3.691 1.00 0.00 C ATOM 60 CG HIS A 5 -20.641 7.329 3.513 1.00 0.00 C ATOM 61 ND1 HIS A 5 -21.608 6.787 2.681 1.00 0.00 N ATOM 62 CD2 HIS A 5 -21.204 8.457 4.058 1.00 0.00 C ATOM 63 CE1 HIS A 5 -22.692 7.583 2.749 1.00 0.00 C ATOM 64 NE2 HIS A 5 -22.498 8.615 3.573 1.00 0.00 N ATOM 0 H HIS A 5 -17.649 6.539 5.772 1.00 0.00 H new ATOM 0 HA HIS A 5 -20.381 5.415 5.093 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -18.545 7.457 3.916 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -18.981 6.208 2.766 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -20.716 9.120 4.757 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -23.607 7.408 2.203 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -23.157 9.360 3.799 1.00 0.00 H new ATOM 72 N ALA A 6 -18.031 3.676 5.343 1.00 0.00 N ATOM 73 CA ALA A 6 -17.342 2.386 5.021 1.00 0.00 C ATOM 74 C ALA A 6 -16.214 2.624 4.012 1.00 0.00 C ATOM 75 O ALA A 6 -16.400 2.513 2.813 1.00 0.00 O ATOM 76 CB ALA A 6 -18.424 1.469 4.436 1.00 0.00 C ATOM 0 H ALA A 6 -17.955 3.968 6.318 1.00 0.00 H new ATOM 0 HA ALA A 6 -16.883 1.938 5.903 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -17.984 0.505 4.179 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -19.214 1.322 5.173 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -18.844 1.927 3.540 1.00 0.00 H new ATOM 82 N ARG A 7 -15.045 2.961 4.499 1.00 0.00 N ATOM 83 CA ARG A 7 -13.882 3.220 3.587 1.00 0.00 C ATOM 84 C ARG A 7 -13.659 2.024 2.640 1.00 0.00 C ATOM 85 O ARG A 7 -13.843 0.885 3.027 1.00 0.00 O ATOM 86 CB ARG A 7 -12.675 3.419 4.517 1.00 0.00 C ATOM 87 CG ARG A 7 -12.249 2.077 5.130 1.00 0.00 C ATOM 88 CD ARG A 7 -11.898 2.270 6.608 1.00 0.00 C ATOM 89 NE ARG A 7 -11.249 0.993 7.025 1.00 0.00 N ATOM 90 CZ ARG A 7 -11.976 -0.068 7.263 1.00 0.00 C ATOM 91 NH1 ARG A 7 -12.766 -0.099 8.304 1.00 0.00 N ATOM 92 NH2 ARG A 7 -11.905 -1.100 6.465 1.00 0.00 N ATOM 0 H ARG A 7 -14.843 3.069 5.493 1.00 0.00 H new ATOM 0 HA ARG A 7 -14.047 4.090 2.951 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -11.845 3.852 3.959 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -12.929 4.124 5.308 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -13.054 1.349 5.030 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -11.389 1.677 4.592 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -11.226 3.117 6.746 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -12.790 2.471 7.202 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.235 0.947 7.125 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.816 0.704 8.931 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -13.333 -0.926 8.490 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -11.283 -1.078 5.657 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -12.472 -1.928 6.650 1.00 0.00 H new ATOM 106 N PRO A 8 -13.272 2.328 1.421 1.00 0.00 N ATOM 107 CA PRO A 8 -13.028 1.266 0.412 1.00 0.00 C ATOM 108 C PRO A 8 -11.713 0.528 0.700 1.00 0.00 C ATOM 109 O PRO A 8 -10.935 0.928 1.546 1.00 0.00 O ATOM 110 CB PRO A 8 -12.945 2.033 -0.905 1.00 0.00 C ATOM 111 CG PRO A 8 -12.530 3.419 -0.526 1.00 0.00 C ATOM 112 CD PRO A 8 -13.029 3.669 0.874 1.00 0.00 C ATOM 0 HA PRO A 8 -13.804 0.500 0.408 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -12.222 1.577 -1.582 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -13.906 2.037 -1.420 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.446 3.522 -0.572 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.949 4.149 -1.219 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.293 4.212 1.467 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -13.940 4.267 0.870 1.00 0.00 H new ATOM 120 N ARG A 9 -11.469 -0.546 -0.004 1.00 0.00 N ATOM 121 CA ARG A 9 -10.210 -1.329 0.210 1.00 0.00 C ATOM 122 C ARG A 9 -9.261 -1.151 -0.981 1.00 0.00 C ATOM 123 O ARG A 9 -8.057 -1.081 -0.815 1.00 0.00 O ATOM 124 CB ARG A 9 -10.661 -2.788 0.320 1.00 0.00 C ATOM 125 CG ARG A 9 -11.309 -3.024 1.687 1.00 0.00 C ATOM 126 CD ARG A 9 -12.415 -4.077 1.556 1.00 0.00 C ATOM 127 NE ARG A 9 -11.870 -5.298 2.216 1.00 0.00 N ATOM 128 CZ ARG A 9 -12.341 -5.680 3.374 1.00 0.00 C ATOM 129 NH1 ARG A 9 -11.865 -5.162 4.477 1.00 0.00 N ATOM 130 NH2 ARG A 9 -13.290 -6.579 3.427 1.00 0.00 N ATOM 0 H ARG A 9 -12.090 -0.919 -0.723 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.670 -1.000 1.098 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.370 -3.021 -0.475 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.808 -3.454 0.191 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.559 -3.357 2.404 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.724 -2.092 2.070 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.334 -3.745 2.039 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -12.655 -4.268 0.510 1.00 0.00 H new ATOM 0 HE ARG A 9 -11.130 -5.835 1.764 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -11.126 -4.460 4.433 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -12.233 -5.460 5.381 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.661 -6.980 2.566 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.659 -6.879 4.330 1.00 0.00 H new ATOM 144 N TRP A 10 -9.792 -1.080 -2.181 1.00 0.00 N ATOM 145 CA TRP A 10 -8.920 -0.903 -3.388 1.00 0.00 C ATOM 146 C TRP A 10 -8.150 0.424 -3.303 1.00 0.00 C ATOM 147 O TRP A 10 -7.036 0.531 -3.775 1.00 0.00 O ATOM 148 CB TRP A 10 -9.876 -0.916 -4.595 1.00 0.00 C ATOM 149 CG TRP A 10 -10.658 0.363 -4.661 1.00 0.00 C ATOM 150 CD1 TRP A 10 -11.870 0.564 -4.094 1.00 0.00 C ATOM 151 CD2 TRP A 10 -10.303 1.615 -5.321 1.00 0.00 C ATOM 152 NE1 TRP A 10 -12.279 1.859 -4.360 1.00 0.00 N ATOM 153 CE2 TRP A 10 -11.347 2.546 -5.114 1.00 0.00 C ATOM 154 CE3 TRP A 10 -9.185 2.029 -6.070 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -11.287 3.841 -5.631 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -9.121 3.330 -6.592 1.00 0.00 C ATOM 157 CH2 TRP A 10 -10.170 4.234 -6.373 1.00 0.00 C ATOM 0 H TRP A 10 -10.792 -1.137 -2.376 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.171 -1.691 -3.470 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.307 -1.049 -5.515 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.558 -1.762 -4.517 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.427 -0.167 -3.527 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.161 2.258 -4.039 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.371 1.341 -6.244 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -12.097 4.534 -5.459 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.259 3.637 -7.166 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -10.115 5.234 -6.778 1.00 0.00 H new ATOM 168 N PHE A 11 -8.736 1.432 -2.697 1.00 0.00 N ATOM 169 CA PHE A 11 -8.039 2.748 -2.572 1.00 0.00 C ATOM 170 C PHE A 11 -6.867 2.623 -1.591 1.00 0.00 C ATOM 171 O PHE A 11 -5.788 3.132 -1.832 1.00 0.00 O ATOM 172 CB PHE A 11 -9.106 3.716 -2.037 1.00 0.00 C ATOM 173 CG PHE A 11 -8.444 4.889 -1.345 1.00 0.00 C ATOM 174 CD1 PHE A 11 -7.795 5.873 -2.099 1.00 0.00 C ATOM 175 CD2 PHE A 11 -8.476 4.984 0.052 1.00 0.00 C ATOM 176 CE1 PHE A 11 -7.179 6.954 -1.458 1.00 0.00 C ATOM 177 CE2 PHE A 11 -7.859 6.064 0.693 1.00 0.00 C ATOM 178 CZ PHE A 11 -7.211 7.049 -0.061 1.00 0.00 C ATOM 0 H PHE A 11 -9.668 1.397 -2.284 1.00 0.00 H new ATOM 0 HA PHE A 11 -7.624 3.096 -3.518 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.729 4.072 -2.857 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.763 3.196 -1.340 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.769 5.798 -3.176 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -8.976 4.224 0.634 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.679 7.714 -2.040 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -7.883 6.137 1.770 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.736 7.883 0.434 1.00 0.00 H new ATOM 188 N TRP A 12 -7.073 1.945 -0.486 1.00 0.00 N ATOM 189 CA TRP A 12 -5.973 1.780 0.514 1.00 0.00 C ATOM 190 C TRP A 12 -4.851 0.896 -0.045 1.00 0.00 C ATOM 191 O TRP A 12 -3.762 0.858 0.494 1.00 0.00 O ATOM 192 CB TRP A 12 -6.628 1.125 1.735 1.00 0.00 C ATOM 193 CG TRP A 12 -7.293 2.173 2.575 1.00 0.00 C ATOM 194 CD1 TRP A 12 -8.532 2.066 3.105 1.00 0.00 C ATOM 195 CD2 TRP A 12 -6.783 3.477 2.991 1.00 0.00 C ATOM 196 NE1 TRP A 12 -8.818 3.216 3.816 1.00 0.00 N ATOM 197 CE2 TRP A 12 -7.772 4.116 3.776 1.00 0.00 C ATOM 198 CE3 TRP A 12 -5.574 4.161 2.766 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -7.570 5.385 4.318 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -5.368 5.440 3.310 1.00 0.00 C ATOM 201 CH2 TRP A 12 -6.364 6.050 4.085 1.00 0.00 C ATOM 0 H TRP A 12 -7.956 1.500 -0.235 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.512 2.735 0.767 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.360 0.384 1.413 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -5.877 0.597 2.323 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -9.192 1.219 2.991 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.695 3.380 4.310 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.799 3.700 2.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.341 5.851 4.914 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.437 5.956 3.130 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -6.199 7.033 4.501 1.00 0.00 H new ATOM 212 N PHE A 13 -5.098 0.206 -1.133 1.00 0.00 N ATOM 213 CA PHE A 13 -4.032 -0.648 -1.737 1.00 0.00 C ATOM 214 C PHE A 13 -2.876 0.237 -2.207 1.00 0.00 C ATOM 215 O PHE A 13 -1.721 -0.137 -2.126 1.00 0.00 O ATOM 216 CB PHE A 13 -4.692 -1.360 -2.922 1.00 0.00 C ATOM 217 CG PHE A 13 -3.858 -2.556 -3.317 1.00 0.00 C ATOM 218 CD1 PHE A 13 -2.811 -2.408 -4.233 1.00 0.00 C ATOM 219 CD2 PHE A 13 -4.132 -3.813 -2.764 1.00 0.00 C ATOM 220 CE1 PHE A 13 -2.037 -3.515 -4.598 1.00 0.00 C ATOM 221 CE2 PHE A 13 -3.357 -4.921 -3.129 1.00 0.00 C ATOM 222 CZ PHE A 13 -2.310 -4.773 -4.046 1.00 0.00 C ATOM 0 H PHE A 13 -5.991 0.199 -1.626 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.624 -1.367 -1.027 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.700 -1.678 -2.654 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.787 -0.675 -3.765 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.600 -1.438 -4.659 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.940 -3.928 -2.057 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.229 -3.399 -5.305 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.567 -5.891 -2.702 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.713 -5.628 -4.328 1.00 0.00 H new ATOM 232 N SER A 14 -3.188 1.419 -2.673 1.00 0.00 N ATOM 233 CA SER A 14 -2.120 2.364 -3.125 1.00 0.00 C ATOM 234 C SER A 14 -1.240 2.737 -1.931 1.00 0.00 C ATOM 235 O SER A 14 -0.037 2.875 -2.048 1.00 0.00 O ATOM 236 CB SER A 14 -2.862 3.593 -3.659 1.00 0.00 C ATOM 237 OG SER A 14 -1.974 4.387 -4.438 1.00 0.00 O ATOM 0 H SER A 14 -4.141 1.773 -2.761 1.00 0.00 H new ATOM 0 HA SER A 14 -1.472 1.933 -3.888 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.713 3.282 -4.264 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.258 4.180 -2.830 1.00 0.00 H new ATOM 0 HG SER A 14 -2.451 5.172 -4.780 1.00 0.00 H new ATOM 243 N LEU A 15 -1.846 2.874 -0.780 1.00 0.00 N ATOM 244 CA LEU A 15 -1.074 3.211 0.453 1.00 0.00 C ATOM 245 C LEU A 15 -0.147 2.042 0.809 1.00 0.00 C ATOM 246 O LEU A 15 1.004 2.236 1.148 1.00 0.00 O ATOM 247 CB LEU A 15 -2.135 3.414 1.543 1.00 0.00 C ATOM 248 CG LEU A 15 -1.460 3.818 2.857 1.00 0.00 C ATOM 249 CD1 LEU A 15 -2.035 5.149 3.343 1.00 0.00 C ATOM 250 CD2 LEU A 15 -1.715 2.737 3.911 1.00 0.00 C ATOM 0 H LEU A 15 -2.851 2.766 -0.641 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.449 4.096 0.332 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.842 4.184 1.235 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.705 2.496 1.684 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.388 3.926 2.695 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.553 5.434 4.278 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.855 5.919 2.593 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.108 5.044 3.505 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.236 3.022 4.848 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.788 2.630 4.070 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.303 1.788 3.566 1.00 0.00 H new ATOM 262 N LEU A 16 -0.644 0.829 0.718 1.00 0.00 N ATOM 263 CA LEU A 16 0.200 -0.368 1.033 1.00 0.00 C ATOM 264 C LEU A 16 1.383 -0.444 0.067 1.00 0.00 C ATOM 265 O LEU A 16 2.495 -0.753 0.454 1.00 0.00 O ATOM 266 CB LEU A 16 -0.735 -1.571 0.851 1.00 0.00 C ATOM 267 CG LEU A 16 -0.096 -2.827 1.450 1.00 0.00 C ATOM 268 CD1 LEU A 16 -1.122 -3.558 2.319 1.00 0.00 C ATOM 269 CD2 LEU A 16 0.364 -3.755 0.321 1.00 0.00 C ATOM 0 H LEU A 16 -1.602 0.617 0.438 1.00 0.00 H new ATOM 0 HA LEU A 16 0.618 -0.332 2.039 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.692 -1.374 1.334 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.939 -1.727 -0.208 1.00 0.00 H new ATOM 0 HG LEU A 16 0.761 -2.541 2.060 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.667 -4.452 2.745 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.452 -2.900 3.123 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.979 -3.843 1.708 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.819 -4.649 0.747 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.494 -4.040 -0.288 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.095 -3.237 -0.301 1.00 0.00 H new ATOM 281 N LEU A 17 1.147 -0.142 -1.180 1.00 0.00 N ATOM 282 CA LEU A 17 2.251 -0.167 -2.189 1.00 0.00 C ATOM 283 C LEU A 17 3.327 0.849 -1.795 1.00 0.00 C ATOM 284 O LEU A 17 4.510 0.625 -1.976 1.00 0.00 O ATOM 285 CB LEU A 17 1.592 0.221 -3.518 1.00 0.00 C ATOM 286 CG LEU A 17 2.468 -0.247 -4.683 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.585 -0.817 -5.796 1.00 0.00 C ATOM 288 CD2 LEU A 17 3.270 0.939 -5.227 1.00 0.00 C ATOM 0 H LEU A 17 0.233 0.123 -1.548 1.00 0.00 H new ATOM 0 HA LEU A 17 2.736 -1.141 -2.257 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.602 -0.230 -3.590 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.454 1.301 -3.565 1.00 0.00 H new ATOM 0 HG LEU A 17 3.151 -1.020 -4.332 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.212 -1.149 -6.624 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.014 -1.662 -5.411 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.899 -0.046 -6.147 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.894 0.606 -6.057 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.585 1.712 -5.575 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.902 1.344 -4.437 1.00 0.00 H new ATOM 300 N LEU A 18 2.909 1.956 -1.238 1.00 0.00 N ATOM 301 CA LEU A 18 3.880 3.002 -0.797 1.00 0.00 C ATOM 302 C LEU A 18 4.659 2.503 0.423 1.00 0.00 C ATOM 303 O LEU A 18 5.834 2.779 0.576 1.00 0.00 O ATOM 304 CB LEU A 18 3.024 4.222 -0.436 1.00 0.00 C ATOM 305 CG LEU A 18 3.892 5.484 -0.448 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.117 6.636 -1.093 1.00 0.00 C ATOM 307 CD2 LEU A 18 4.263 5.863 0.989 1.00 0.00 C ATOM 0 H LEU A 18 1.929 2.182 -1.068 1.00 0.00 H new ATOM 0 HA LEU A 18 4.612 3.243 -1.568 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.204 4.326 -1.147 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.577 4.086 0.549 1.00 0.00 H new ATOM 0 HG LEU A 18 4.799 5.292 -1.021 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.737 7.533 -1.100 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.853 6.369 -2.116 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.208 6.828 -0.522 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.881 6.761 0.981 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.355 6.053 1.561 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.818 5.045 1.449 1.00 0.00 H new ATOM 319 N ALA A 19 4.010 1.756 1.279 1.00 0.00 N ATOM 320 CA ALA A 19 4.702 1.213 2.489 1.00 0.00 C ATOM 321 C ALA A 19 5.834 0.274 2.058 1.00 0.00 C ATOM 322 O ALA A 19 6.915 0.292 2.618 1.00 0.00 O ATOM 323 CB ALA A 19 3.624 0.444 3.259 1.00 0.00 C ATOM 0 H ALA A 19 3.027 1.497 1.193 1.00 0.00 H new ATOM 0 HA ALA A 19 5.148 1.997 3.101 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.058 0.015 4.162 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.817 1.124 3.531 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.229 -0.355 2.632 1.00 0.00 H new ATOM 329 N ALA A 20 5.597 -0.533 1.050 1.00 0.00 N ATOM 330 CA ALA A 20 6.662 -1.461 0.559 1.00 0.00 C ATOM 331 C ALA A 20 7.820 -0.645 -0.029 1.00 0.00 C ATOM 332 O ALA A 20 8.977 -0.973 0.157 1.00 0.00 O ATOM 333 CB ALA A 20 5.992 -2.308 -0.527 1.00 0.00 C ATOM 0 H ALA A 20 4.711 -0.588 0.547 1.00 0.00 H new ATOM 0 HA ALA A 20 7.072 -2.084 1.353 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.715 -3.015 -0.935 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.153 -2.855 -0.096 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.630 -1.658 -1.324 1.00 0.00 H new ATOM 339 N GLY A 21 7.511 0.426 -0.725 1.00 0.00 N ATOM 340 CA GLY A 21 8.581 1.284 -1.315 1.00 0.00 C ATOM 341 C GLY A 21 9.439 1.874 -0.191 1.00 0.00 C ATOM 342 O GLY A 21 10.638 2.015 -0.328 1.00 0.00 O ATOM 0 H GLY A 21 6.558 0.741 -0.908 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.202 0.696 -1.991 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.136 2.084 -1.906 1.00 0.00 H new ATOM 346 N VAL A 22 8.830 2.212 0.925 1.00 0.00 N ATOM 347 CA VAL A 22 9.611 2.783 2.070 1.00 0.00 C ATOM 348 C VAL A 22 10.625 1.745 2.571 1.00 0.00 C ATOM 349 O VAL A 22 11.762 2.069 2.857 1.00 0.00 O ATOM 350 CB VAL A 22 8.573 3.101 3.157 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.279 3.632 4.409 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.596 4.165 2.642 1.00 0.00 C ATOM 0 H VAL A 22 7.828 2.117 1.091 1.00 0.00 H new ATOM 0 HA VAL A 22 10.173 3.673 1.787 1.00 0.00 H new ATOM 0 HB VAL A 22 8.027 2.190 3.404 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.539 3.856 5.177 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.973 2.879 4.783 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.829 4.540 4.159 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.861 4.389 3.415 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.145 5.072 2.390 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.086 3.792 1.754 1.00 0.00 H new ATOM 362 N GLY A 23 10.222 0.497 2.663 1.00 0.00 N ATOM 363 CA GLY A 23 11.162 -0.569 3.126 1.00 0.00 C ATOM 364 C GLY A 23 12.340 -0.662 2.151 1.00 0.00 C ATOM 365 O GLY A 23 13.480 -0.780 2.554 1.00 0.00 O ATOM 0 H GLY A 23 9.281 0.174 2.436 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.522 -0.342 4.129 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.645 -1.527 3.182 1.00 0.00 H new ATOM 369 N ILE A 24 12.069 -0.590 0.869 1.00 0.00 N ATOM 370 CA ILE A 24 13.174 -0.654 -0.138 1.00 0.00 C ATOM 371 C ILE A 24 14.023 0.622 -0.051 1.00 0.00 C ATOM 372 O ILE A 24 15.218 0.588 -0.267 1.00 0.00 O ATOM 373 CB ILE A 24 12.482 -0.760 -1.504 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.655 -2.050 -1.567 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.536 -0.783 -2.617 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.465 -1.851 -2.508 1.00 0.00 C ATOM 0 H ILE A 24 11.132 -0.490 0.478 1.00 0.00 H new ATOM 0 HA ILE A 24 13.842 -1.499 0.030 1.00 0.00 H new ATOM 0 HB ILE A 24 11.827 0.101 -1.638 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.275 -2.875 -1.918 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.303 -2.317 -0.571 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.041 -0.858 -3.585 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.124 0.134 -2.580 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.193 -1.641 -2.478 1.00 0.00 H new ATOM 0 HD11 ILE A 24 9.878 -2.769 -2.552 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.840 -1.038 -2.138 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.828 -1.604 -3.506 1.00 0.00 H new ATOM 388 N TYR A 25 13.420 1.743 0.288 1.00 0.00 N ATOM 389 CA TYR A 25 14.211 3.007 0.416 1.00 0.00 C ATOM 390 C TYR A 25 15.237 2.858 1.550 1.00 0.00 C ATOM 391 O TYR A 25 16.272 3.495 1.549 1.00 0.00 O ATOM 392 CB TYR A 25 13.198 4.104 0.744 1.00 0.00 C ATOM 393 CG TYR A 25 13.809 5.450 0.428 1.00 0.00 C ATOM 394 CD1 TYR A 25 13.666 6.002 -0.851 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.519 6.145 1.415 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.232 7.249 -1.142 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.085 7.390 1.123 1.00 0.00 C ATOM 398 CZ TYR A 25 14.940 7.943 -0.156 1.00 0.00 C ATOM 399 OH TYR A 25 15.497 9.173 -0.443 1.00 0.00 O ATOM 0 H TYR A 25 12.422 1.833 0.479 1.00 0.00 H new ATOM 0 HA TYR A 25 14.761 3.242 -0.495 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.286 3.959 0.165 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.918 4.055 1.796 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.119 5.466 -1.613 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.629 5.720 2.402 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.122 7.675 -2.128 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.634 7.925 1.884 1.00 0.00 H new ATOM 0 HH TYR A 25 15.953 9.519 0.352 1.00 0.00 H new ATOM 409 N LEU A 26 14.963 1.997 2.501 1.00 0.00 N ATOM 410 CA LEU A 26 15.932 1.770 3.613 1.00 0.00 C ATOM 411 C LEU A 26 17.059 0.854 3.115 1.00 0.00 C ATOM 412 O LEU A 26 18.148 0.849 3.651 1.00 0.00 O ATOM 413 CB LEU A 26 15.129 1.083 4.722 1.00 0.00 C ATOM 414 CG LEU A 26 14.759 2.105 5.802 1.00 0.00 C ATOM 415 CD1 LEU A 26 13.471 2.828 5.406 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.548 1.383 7.136 1.00 0.00 C ATOM 0 H LEU A 26 14.108 1.442 2.553 1.00 0.00 H new ATOM 0 HA LEU A 26 16.387 2.694 3.971 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.226 0.636 4.306 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.713 0.273 5.159 1.00 0.00 H new ATOM 0 HG LEU A 26 15.565 2.832 5.903 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.210 3.554 6.176 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.620 3.343 4.457 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.664 2.103 5.303 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.285 2.109 7.905 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.743 0.656 7.033 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.466 0.869 7.421 1.00 0.00 H new ATOM 428 N LEU A 27 16.796 0.084 2.078 1.00 0.00 N ATOM 429 CA LEU A 27 17.839 -0.831 1.520 1.00 0.00 C ATOM 430 C LEU A 27 17.868 -0.753 -0.022 1.00 0.00 C ATOM 431 O LEU A 27 17.761 -1.768 -0.686 1.00 0.00 O ATOM 432 CB LEU A 27 17.403 -2.227 1.971 1.00 0.00 C ATOM 433 CG LEU A 27 18.605 -3.177 1.934 1.00 0.00 C ATOM 434 CD1 LEU A 27 19.323 -3.150 3.285 1.00 0.00 C ATOM 435 CD2 LEU A 27 18.125 -4.601 1.639 1.00 0.00 C ATOM 0 H LEU A 27 15.898 0.054 1.596 1.00 0.00 H new ATOM 0 HA LEU A 27 18.840 -0.571 1.864 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.992 -2.183 2.980 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.612 -2.600 1.321 1.00 0.00 H new ATOM 0 HG LEU A 27 19.293 -2.857 1.152 1.00 0.00 H new ATOM 0 HD11 LEU A 27 20.177 -3.826 3.257 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.668 -2.137 3.493 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.635 -3.467 4.069 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.981 -5.275 1.613 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.434 -4.921 2.419 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.618 -4.621 0.675 1.00 0.00 H new ATOM 447 N PRO A 28 18.009 0.445 -0.554 1.00 0.00 N ATOM 448 CA PRO A 28 18.047 0.624 -2.020 1.00 0.00 C ATOM 449 C PRO A 28 19.485 0.515 -2.547 1.00 0.00 C ATOM 450 O PRO A 28 19.737 -0.117 -3.556 1.00 0.00 O ATOM 451 CB PRO A 28 17.485 2.032 -2.208 1.00 0.00 C ATOM 452 CG PRO A 28 17.730 2.752 -0.910 1.00 0.00 C ATOM 453 CD PRO A 28 18.142 1.732 0.132 1.00 0.00 C ATOM 0 HA PRO A 28 17.484 -0.133 -2.566 1.00 0.00 H new ATOM 0 HB2 PRO A 28 17.978 2.542 -3.036 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.421 2.000 -2.442 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.510 3.503 -1.034 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.829 3.277 -0.592 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.164 1.899 0.471 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.502 1.782 1.013 1.00 0.00 H new ATOM 461 N ASN A 29 20.428 1.119 -1.866 1.00 0.00 N ATOM 462 CA ASN A 29 21.853 1.043 -2.318 1.00 0.00 C ATOM 463 C ASN A 29 22.478 -0.296 -1.896 1.00 0.00 C ATOM 464 O ASN A 29 23.323 -0.833 -2.587 1.00 0.00 O ATOM 465 CB ASN A 29 22.568 2.221 -1.636 1.00 0.00 C ATOM 466 CG ASN A 29 22.422 2.122 -0.112 1.00 0.00 C ATOM 467 OD1 ASN A 29 21.445 2.581 0.448 1.00 0.00 O ATOM 468 ND2 ASN A 29 23.356 1.536 0.588 1.00 0.00 N ATOM 0 H ASN A 29 20.273 1.662 -1.016 1.00 0.00 H new ATOM 0 HA ASN A 29 21.938 1.101 -3.403 1.00 0.00 H new ATOM 0 HB2 ASN A 29 23.624 2.221 -1.908 1.00 0.00 H new ATOM 0 HB3 ASN A 29 22.148 3.163 -1.988 1.00 0.00 H new ATOM 0 HD21 ASN A 29 23.265 1.464 1.601 1.00 0.00 H new ATOM 0 HD22 ASN A 29 24.177 1.150 0.121 1.00 0.00 H new ATOM 475 N ARG A 30 22.064 -0.836 -0.767 1.00 0.00 N ATOM 476 CA ARG A 30 22.619 -2.143 -0.280 1.00 0.00 C ATOM 477 C ARG A 30 24.159 -2.097 -0.220 1.00 0.00 C ATOM 478 O ARG A 30 24.789 -3.047 -0.663 1.00 0.00 O ATOM 479 CB ARG A 30 22.132 -3.188 -1.293 1.00 0.00 C ATOM 480 CG ARG A 30 20.631 -3.428 -1.103 1.00 0.00 C ATOM 481 CD ARG A 30 20.029 -3.957 -2.408 1.00 0.00 C ATOM 482 NE ARG A 30 20.582 -5.336 -2.562 1.00 0.00 N ATOM 483 CZ ARG A 30 20.052 -6.158 -3.425 1.00 0.00 C ATOM 484 NH1 ARG A 30 18.975 -6.830 -3.109 1.00 0.00 N ATOM 485 NH2 ARG A 30 20.599 -6.311 -4.602 1.00 0.00 N ATOM 486 OXT ARG A 30 24.681 -1.111 0.277 1.00 0.00 O ATOM 0 H ARG A 30 21.359 -0.421 -0.158 1.00 0.00 H new ATOM 0 HA ARG A 30 22.286 -2.378 0.731 1.00 0.00 H new ATOM 0 HB2 ARG A 30 22.330 -2.845 -2.308 1.00 0.00 H new ATOM 0 HB3 ARG A 30 22.679 -4.121 -1.160 1.00 0.00 H new ATOM 0 HG2 ARG A 30 20.465 -4.143 -0.297 1.00 0.00 H new ATOM 0 HG3 ARG A 30 20.138 -2.501 -0.812 1.00 0.00 H new ATOM 0 HD2 ARG A 30 18.940 -3.972 -2.362 1.00 0.00 H new ATOM 0 HD3 ARG A 30 20.304 -3.326 -3.253 1.00 0.00 H new ATOM 0 HE ARG A 30 21.374 -5.635 -1.993 1.00 0.00 H new ATOM 0 HH11 ARG A 30 18.551 -6.711 -2.189 1.00 0.00 H new ATOM 0 HH12 ARG A 30 18.559 -7.473 -3.783 1.00 0.00 H new ATOM 0 HH21 ARG A 30 21.440 -5.788 -4.845 1.00 0.00 H new ATOM 0 HH22 ARG A 30 20.185 -6.954 -5.277 1.00 0.00 H new TER 500 ARG A 30