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 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 174:sc= 0 (180deg=-0.0395) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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= -0.559 K(o=-0.56,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -27.581 -2.476 0.433 1.00 0.00 N ATOM 2 CA HIS A 1 -27.287 -3.929 0.651 1.00 0.00 C ATOM 3 C HIS A 1 -26.310 -4.452 -0.417 1.00 0.00 C ATOM 4 O HIS A 1 -26.417 -5.579 -0.866 1.00 0.00 O ATOM 5 CB HIS A 1 -28.644 -4.633 0.530 1.00 0.00 C ATOM 6 CG HIS A 1 -29.313 -4.683 1.878 1.00 0.00 C ATOM 7 ND1 HIS A 1 -29.307 -5.823 2.666 1.00 0.00 N ATOM 8 CD2 HIS A 1 -30.011 -3.739 2.592 1.00 0.00 C ATOM 9 CE1 HIS A 1 -29.982 -5.541 3.795 1.00 0.00 C ATOM 10 NE2 HIS A 1 -30.432 -4.284 3.800 1.00 0.00 N ATOM 0 H1 HIS A 1 -28.318 -2.167 1.099 1.00 0.00 H new ATOM 0 H2 HIS A 1 -26.717 -1.920 0.590 1.00 0.00 H new ATOM 0 H3 HIS A 1 -27.913 -2.331 -0.542 1.00 0.00 H new ATOM 0 HA HIS A 1 -26.817 -4.109 1.618 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -29.277 -4.103 -0.181 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -28.507 -5.643 0.144 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -30.203 -2.728 2.265 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -30.140 -6.245 4.599 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -30.970 -3.822 4.533 1.00 0.00 H new ATOM 17 N SER A 2 -25.362 -3.644 -0.826 1.00 0.00 N ATOM 18 CA SER A 2 -24.381 -4.092 -1.865 1.00 0.00 C ATOM 19 C SER A 2 -22.939 -3.805 -1.412 1.00 0.00 C ATOM 20 O SER A 2 -22.073 -3.532 -2.224 1.00 0.00 O ATOM 21 CB SER A 2 -24.727 -3.272 -3.111 1.00 0.00 C ATOM 22 OG SER A 2 -24.694 -1.885 -2.794 1.00 0.00 O ATOM 0 H SER A 2 -25.225 -2.693 -0.485 1.00 0.00 H new ATOM 0 HA SER A 2 -24.440 -5.165 -2.048 1.00 0.00 H new ATOM 0 HB2 SER A 2 -24.019 -3.490 -3.910 1.00 0.00 H new ATOM 0 HB3 SER A 2 -25.716 -3.548 -3.478 1.00 0.00 H new ATOM 0 HG SER A 2 -24.914 -1.362 -3.593 1.00 0.00 H new ATOM 28 N VAL A 3 -22.677 -3.870 -0.124 1.00 0.00 N ATOM 29 CA VAL A 3 -21.293 -3.604 0.397 1.00 0.00 C ATOM 30 C VAL A 3 -20.754 -2.276 -0.168 1.00 0.00 C ATOM 31 O VAL A 3 -19.639 -2.200 -0.652 1.00 0.00 O ATOM 32 CB VAL A 3 -20.439 -4.794 -0.073 1.00 0.00 C ATOM 33 CG1 VAL A 3 -19.047 -4.714 0.561 1.00 0.00 C ATOM 34 CG2 VAL A 3 -21.106 -6.109 0.346 1.00 0.00 C ATOM 0 H VAL A 3 -23.367 -4.097 0.592 1.00 0.00 H new ATOM 0 HA VAL A 3 -21.276 -3.510 1.483 1.00 0.00 H new ATOM 0 HB VAL A 3 -20.350 -4.759 -1.159 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -18.445 -5.559 0.226 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -18.564 -3.783 0.263 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -19.139 -4.743 1.647 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -20.497 -6.949 0.011 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -21.200 -6.140 1.432 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -22.096 -6.175 -0.106 1.00 0.00 H new ATOM 44 N SER A 4 -21.542 -1.230 -0.108 1.00 0.00 N ATOM 45 CA SER A 4 -21.077 0.090 -0.640 1.00 0.00 C ATOM 46 C SER A 4 -20.375 0.895 0.459 1.00 0.00 C ATOM 47 O SER A 4 -19.505 1.702 0.190 1.00 0.00 O ATOM 48 CB SER A 4 -22.343 0.809 -1.110 1.00 0.00 C ATOM 49 OG SER A 4 -22.011 1.703 -2.165 1.00 0.00 O ATOM 0 H SER A 4 -22.483 -1.232 0.285 1.00 0.00 H new ATOM 0 HA SER A 4 -20.357 -0.030 -1.450 1.00 0.00 H new ATOM 0 HB2 SER A 4 -23.082 0.084 -1.451 1.00 0.00 H new ATOM 0 HB3 SER A 4 -22.793 1.357 -0.282 1.00 0.00 H new ATOM 0 HG SER A 4 -22.820 2.164 -2.470 1.00 0.00 H new ATOM 55 N HIS A 5 -20.749 0.674 1.690 1.00 0.00 N ATOM 56 CA HIS A 5 -20.112 1.413 2.823 1.00 0.00 C ATOM 57 C HIS A 5 -19.624 0.429 3.898 1.00 0.00 C ATOM 58 O HIS A 5 -19.644 0.726 5.078 1.00 0.00 O ATOM 59 CB HIS A 5 -21.217 2.319 3.377 1.00 0.00 C ATOM 60 CG HIS A 5 -21.147 3.666 2.709 1.00 0.00 C ATOM 61 ND1 HIS A 5 -20.822 4.820 3.403 1.00 0.00 N ATOM 62 CD2 HIS A 5 -21.358 4.058 1.410 1.00 0.00 C ATOM 63 CE1 HIS A 5 -20.846 5.842 2.527 1.00 0.00 C ATOM 64 NE2 HIS A 5 -21.167 5.432 1.298 1.00 0.00 N ATOM 0 H HIS A 5 -21.473 0.009 1.963 1.00 0.00 H new ATOM 0 HA HIS A 5 -19.240 1.984 2.504 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -22.193 1.866 3.204 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -21.104 2.430 4.455 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -21.631 3.400 0.598 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -20.632 6.868 2.787 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -21.254 6.003 0.457 1.00 0.00 H new ATOM 72 N ALA A 6 -19.180 -0.738 3.495 1.00 0.00 N ATOM 73 CA ALA A 6 -18.681 -1.741 4.486 1.00 0.00 C ATOM 74 C ALA A 6 -17.243 -2.160 4.142 1.00 0.00 C ATOM 75 O ALA A 6 -16.867 -3.307 4.289 1.00 0.00 O ATOM 76 CB ALA A 6 -19.637 -2.931 4.358 1.00 0.00 C ATOM 0 H ALA A 6 -19.142 -1.038 2.521 1.00 0.00 H new ATOM 0 HA ALA A 6 -18.658 -1.344 5.501 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -19.339 -3.714 5.055 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -20.652 -2.608 4.588 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -19.601 -3.319 3.340 1.00 0.00 H new ATOM 82 N ARG A 7 -16.437 -1.230 3.683 1.00 0.00 N ATOM 83 CA ARG A 7 -15.023 -1.561 3.324 1.00 0.00 C ATOM 84 C ARG A 7 -14.102 -0.369 3.644 1.00 0.00 C ATOM 85 O ARG A 7 -13.815 0.442 2.786 1.00 0.00 O ATOM 86 CB ARG A 7 -15.046 -1.859 1.814 1.00 0.00 C ATOM 87 CG ARG A 7 -15.657 -0.678 1.044 1.00 0.00 C ATOM 88 CD ARG A 7 -16.976 -1.110 0.395 1.00 0.00 C ATOM 89 NE ARG A 7 -16.608 -1.558 -0.980 1.00 0.00 N ATOM 90 CZ ARG A 7 -16.724 -0.736 -1.991 1.00 0.00 C ATOM 91 NH1 ARG A 7 -15.742 0.075 -2.289 1.00 0.00 N ATOM 92 NH2 ARG A 7 -17.823 -0.728 -2.700 1.00 0.00 N ATOM 0 H ARG A 7 -16.700 -0.255 3.542 1.00 0.00 H new ATOM 0 HA ARG A 7 -14.639 -2.411 3.889 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -14.033 -2.048 1.459 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -15.624 -2.763 1.624 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -15.831 0.159 1.721 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -14.961 -0.331 0.280 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -17.447 -1.915 0.959 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -17.688 -0.285 0.363 1.00 0.00 H new ATOM 0 HE ARG A 7 -16.265 -2.507 -1.132 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -14.887 0.066 -1.733 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -15.831 0.716 -3.077 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -18.587 -1.362 -2.464 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -17.916 -0.088 -3.489 1.00 0.00 H new ATOM 106 N PRO A 8 -13.674 -0.298 4.881 1.00 0.00 N ATOM 107 CA PRO A 8 -12.784 0.814 5.321 1.00 0.00 C ATOM 108 C PRO A 8 -11.373 0.684 4.720 1.00 0.00 C ATOM 109 O PRO A 8 -10.655 1.659 4.614 1.00 0.00 O ATOM 110 CB PRO A 8 -12.748 0.661 6.841 1.00 0.00 C ATOM 111 CG PRO A 8 -13.064 -0.778 7.094 1.00 0.00 C ATOM 112 CD PRO A 8 -13.968 -1.232 5.978 1.00 0.00 C ATOM 0 HA PRO A 8 -13.144 1.790 4.997 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -11.769 0.926 7.241 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -13.476 1.315 7.321 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -12.152 -1.375 7.119 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -13.552 -0.902 8.061 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -13.761 -2.263 5.691 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -15.017 -1.187 6.270 1.00 0.00 H new ATOM 120 N ARG A 9 -10.970 -0.504 4.332 1.00 0.00 N ATOM 121 CA ARG A 9 -9.601 -0.685 3.746 1.00 0.00 C ATOM 122 C ARG A 9 -9.654 -0.766 2.209 1.00 0.00 C ATOM 123 O ARG A 9 -8.726 -1.241 1.580 1.00 0.00 O ATOM 124 CB ARG A 9 -9.105 -2.010 4.331 1.00 0.00 C ATOM 125 CG ARG A 9 -7.576 -2.048 4.302 1.00 0.00 C ATOM 126 CD ARG A 9 -7.104 -3.499 4.173 1.00 0.00 C ATOM 127 NE ARG A 9 -5.751 -3.521 4.795 1.00 0.00 N ATOM 128 CZ ARG A 9 -5.570 -4.108 5.948 1.00 0.00 C ATOM 129 NH1 ARG A 9 -5.312 -5.388 5.995 1.00 0.00 N ATOM 130 NH2 ARG A 9 -5.653 -3.414 7.053 1.00 0.00 N ATOM 0 H ARG A 9 -11.529 -1.355 4.395 1.00 0.00 H new ATOM 0 HA ARG A 9 -8.946 0.153 3.983 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.462 -2.122 5.355 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.510 -2.845 3.759 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.203 -1.457 3.466 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.173 -1.603 5.212 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.784 -4.182 4.683 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.064 -3.810 3.129 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.965 -3.077 4.320 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.252 -5.928 5.132 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.171 -5.847 6.895 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.859 -2.416 7.014 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.512 -3.871 7.954 1.00 0.00 H new ATOM 144 N TRP A 10 -10.726 -0.311 1.600 1.00 0.00 N ATOM 145 CA TRP A 10 -10.826 -0.371 0.104 1.00 0.00 C ATOM 146 C TRP A 10 -9.913 0.677 -0.553 1.00 0.00 C ATOM 147 O TRP A 10 -9.430 0.481 -1.653 1.00 0.00 O ATOM 148 CB TRP A 10 -12.311 -0.116 -0.219 1.00 0.00 C ATOM 149 CG TRP A 10 -12.620 1.355 -0.257 1.00 0.00 C ATOM 150 CD1 TRP A 10 -12.663 2.175 0.820 1.00 0.00 C ATOM 151 CD2 TRP A 10 -12.943 2.184 -1.412 1.00 0.00 C ATOM 152 NE1 TRP A 10 -12.989 3.451 0.399 1.00 0.00 N ATOM 153 CE2 TRP A 10 -13.171 3.508 -0.968 1.00 0.00 C ATOM 154 CE3 TRP A 10 -13.057 1.917 -2.789 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -13.501 4.531 -1.858 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -13.389 2.945 -3.687 1.00 0.00 C ATOM 157 CH2 TRP A 10 -13.611 4.249 -3.222 1.00 0.00 C ATOM 0 H TRP A 10 -11.533 0.098 2.072 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.497 -1.334 -0.287 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -12.558 -0.566 -1.180 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -12.936 -0.601 0.530 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.473 1.880 1.842 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.083 4.253 1.023 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.888 0.916 -3.158 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.670 5.534 -1.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -13.474 2.730 -4.742 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.867 5.035 -3.917 1.00 0.00 H new ATOM 168 N PHE A 11 -9.662 1.778 0.114 1.00 0.00 N ATOM 169 CA PHE A 11 -8.773 2.825 -0.474 1.00 0.00 C ATOM 170 C PHE A 11 -7.377 2.770 0.171 1.00 0.00 C ATOM 171 O PHE A 11 -6.616 3.717 0.098 1.00 0.00 O ATOM 172 CB PHE A 11 -9.465 4.157 -0.166 1.00 0.00 C ATOM 173 CG PHE A 11 -9.548 4.987 -1.428 1.00 0.00 C ATOM 174 CD1 PHE A 11 -10.264 4.512 -2.534 1.00 0.00 C ATOM 175 CD2 PHE A 11 -8.910 6.232 -1.490 1.00 0.00 C ATOM 176 CE1 PHE A 11 -10.340 5.280 -3.701 1.00 0.00 C ATOM 177 CE2 PHE A 11 -8.987 7.001 -2.658 1.00 0.00 C ATOM 178 CZ PHE A 11 -9.702 6.524 -3.764 1.00 0.00 C ATOM 0 H PHE A 11 -10.034 1.995 1.038 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.626 2.685 -1.545 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.465 3.977 0.230 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -8.911 4.698 0.602 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -10.758 3.553 -2.486 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -8.359 6.599 -0.637 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.891 4.913 -4.554 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.495 7.961 -2.706 1.00 0.00 H new ATOM 0 HZ PHE A 11 -9.761 7.116 -4.665 1.00 0.00 H new ATOM 188 N TRP A 12 -7.030 1.663 0.790 1.00 0.00 N ATOM 189 CA TRP A 12 -5.684 1.545 1.429 1.00 0.00 C ATOM 190 C TRP A 12 -4.759 0.655 0.584 1.00 0.00 C ATOM 191 O TRP A 12 -3.682 0.284 1.016 1.00 0.00 O ATOM 192 CB TRP A 12 -5.943 0.905 2.796 1.00 0.00 C ATOM 193 CG TRP A 12 -6.586 1.902 3.708 1.00 0.00 C ATOM 194 CD1 TRP A 12 -7.886 2.278 3.656 1.00 0.00 C ATOM 195 CD2 TRP A 12 -5.988 2.652 4.806 1.00 0.00 C ATOM 196 NE1 TRP A 12 -8.124 3.206 4.652 1.00 0.00 N ATOM 197 CE2 TRP A 12 -6.986 3.471 5.387 1.00 0.00 C ATOM 198 CE3 TRP A 12 -4.691 2.700 5.348 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -6.706 4.308 6.468 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -4.407 3.541 6.437 1.00 0.00 C ATOM 201 CH2 TRP A 12 -5.413 4.344 6.995 1.00 0.00 C ATOM 0 H TRP A 12 -7.623 0.838 0.878 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.191 2.513 1.518 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.587 0.033 2.683 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -5.005 0.555 3.228 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -8.618 1.912 2.951 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.030 3.642 4.823 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -3.909 2.087 4.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.484 4.924 6.894 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.408 3.569 6.847 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.188 4.989 7.831 1.00 0.00 H new ATOM 212 N PHE A 13 -5.162 0.324 -0.621 1.00 0.00 N ATOM 213 CA PHE A 13 -4.298 -0.525 -1.496 1.00 0.00 C ATOM 214 C PHE A 13 -3.123 0.307 -2.008 1.00 0.00 C ATOM 215 O PHE A 13 -1.991 -0.138 -2.022 1.00 0.00 O ATOM 216 CB PHE A 13 -5.201 -0.974 -2.650 1.00 0.00 C ATOM 217 CG PHE A 13 -4.424 -1.883 -3.573 1.00 0.00 C ATOM 218 CD1 PHE A 13 -4.231 -3.228 -3.233 1.00 0.00 C ATOM 219 CD2 PHE A 13 -3.894 -1.380 -4.767 1.00 0.00 C ATOM 220 CE1 PHE A 13 -3.508 -4.068 -4.086 1.00 0.00 C ATOM 221 CE2 PHE A 13 -3.169 -2.221 -5.620 1.00 0.00 C ATOM 222 CZ PHE A 13 -2.977 -3.566 -5.281 1.00 0.00 C ATOM 0 H PHE A 13 -6.051 0.606 -1.034 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.881 -1.383 -0.970 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.075 -1.495 -2.260 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.566 -0.106 -3.199 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.640 -3.616 -2.312 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.044 -0.343 -5.030 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.359 -5.105 -3.823 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.758 -1.832 -6.540 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.420 -4.216 -5.940 1.00 0.00 H new ATOM 232 N SER A 14 -3.391 1.523 -2.402 1.00 0.00 N ATOM 233 CA SER A 14 -2.297 2.419 -2.891 1.00 0.00 C ATOM 234 C SER A 14 -1.333 2.706 -1.742 1.00 0.00 C ATOM 235 O SER A 14 -0.136 2.807 -1.931 1.00 0.00 O ATOM 236 CB SER A 14 -2.989 3.702 -3.352 1.00 0.00 C ATOM 237 OG SER A 14 -3.845 3.408 -4.450 1.00 0.00 O ATOM 0 H SER A 14 -4.323 1.938 -2.407 1.00 0.00 H new ATOM 0 HA SER A 14 -1.721 1.973 -3.702 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.565 4.132 -2.533 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.246 4.444 -3.644 1.00 0.00 H new ATOM 0 HG SER A 14 -4.291 4.229 -4.746 1.00 0.00 H new ATOM 243 N LEU A 15 -1.856 2.811 -0.547 1.00 0.00 N ATOM 244 CA LEU A 15 -0.987 3.060 0.642 1.00 0.00 C ATOM 245 C LEU A 15 -0.046 1.864 0.830 1.00 0.00 C ATOM 246 O LEU A 15 1.124 2.024 1.117 1.00 0.00 O ATOM 247 CB LEU A 15 -1.954 3.193 1.828 1.00 0.00 C ATOM 248 CG LEU A 15 -1.238 3.794 3.049 1.00 0.00 C ATOM 249 CD1 LEU A 15 -0.392 2.718 3.738 1.00 0.00 C ATOM 250 CD2 LEU A 15 -0.332 4.951 2.612 1.00 0.00 C ATOM 0 H LEU A 15 -2.852 2.735 -0.343 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.368 3.951 0.540 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.797 3.825 1.547 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.360 2.214 2.084 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.988 4.169 3.746 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.113 3.150 4.602 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.037 1.902 4.065 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.351 2.335 3.038 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.170 5.369 3.484 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.413 4.583 1.906 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.934 5.724 2.134 1.00 0.00 H new ATOM 262 N LEU A 16 -0.555 0.667 0.640 1.00 0.00 N ATOM 263 CA LEU A 16 0.298 -0.554 0.776 1.00 0.00 C ATOM 264 C LEU A 16 1.397 -0.538 -0.288 1.00 0.00 C ATOM 265 O LEU A 16 2.536 -0.876 -0.027 1.00 0.00 O ATOM 266 CB LEU A 16 -0.659 -1.734 0.555 1.00 0.00 C ATOM 267 CG LEU A 16 0.005 -3.038 1.008 1.00 0.00 C ATOM 268 CD1 LEU A 16 -0.920 -3.771 1.982 1.00 0.00 C ATOM 269 CD2 LEU A 16 0.268 -3.926 -0.213 1.00 0.00 C ATOM 0 H LEU A 16 -1.529 0.486 0.396 1.00 0.00 H new ATOM 0 HA LEU A 16 0.793 -0.615 1.745 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.582 -1.574 1.112 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.930 -1.801 -0.499 1.00 0.00 H new ATOM 0 HG LEU A 16 0.949 -2.812 1.505 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.447 -4.699 2.304 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.108 -3.139 2.850 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.864 -3.998 1.486 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.741 -4.855 0.107 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.676 -4.152 -0.709 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.927 -3.404 -0.907 1.00 0.00 H new ATOM 281 N LEU A 17 1.055 -0.124 -1.477 1.00 0.00 N ATOM 282 CA LEU A 17 2.066 -0.049 -2.577 1.00 0.00 C ATOM 283 C LEU A 17 3.173 0.935 -2.190 1.00 0.00 C ATOM 284 O LEU A 17 4.333 0.742 -2.504 1.00 0.00 O ATOM 285 CB LEU A 17 1.293 0.455 -3.801 1.00 0.00 C ATOM 286 CG LEU A 17 1.964 -0.052 -5.080 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.235 -1.303 -5.580 1.00 0.00 C ATOM 288 CD2 LEU A 17 1.902 1.036 -6.155 1.00 0.00 C ATOM 0 H LEU A 17 0.113 0.168 -1.738 1.00 0.00 H new ATOM 0 HA LEU A 17 2.542 -1.009 -2.775 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.260 0.109 -3.759 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.264 1.545 -3.801 1.00 0.00 H new ATOM 0 HG LEU A 17 3.005 -0.298 -4.869 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.713 -1.663 -6.491 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.278 -2.079 -4.816 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.194 -1.058 -5.790 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.380 0.675 -7.066 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.861 1.282 -6.364 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.421 1.927 -5.801 1.00 0.00 H new ATOM 300 N LEU A 18 2.810 1.976 -1.490 1.00 0.00 N ATOM 301 CA LEU A 18 3.817 2.985 -1.042 1.00 0.00 C ATOM 302 C LEU A 18 4.649 2.418 0.111 1.00 0.00 C ATOM 303 O LEU A 18 5.820 2.719 0.249 1.00 0.00 O ATOM 304 CB LEU A 18 2.999 4.196 -0.579 1.00 0.00 C ATOM 305 CG LEU A 18 3.860 5.461 -0.652 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.054 6.597 -1.287 1.00 0.00 C ATOM 307 CD2 LEU A 18 4.285 5.870 0.762 1.00 0.00 C ATOM 0 H LEU A 18 1.850 2.173 -1.206 1.00 0.00 H new ATOM 0 HA LEU A 18 4.514 3.254 -1.835 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.114 4.310 -1.206 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.649 4.041 0.442 1.00 0.00 H new ATOM 0 HG LEU A 18 4.744 5.261 -1.258 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.669 7.495 -1.338 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.749 6.309 -2.293 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.169 6.797 -0.683 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.898 6.770 0.712 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.399 6.067 1.365 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.861 5.064 1.216 1.00 0.00 H new ATOM 319 N ALA A 19 4.050 1.589 0.930 1.00 0.00 N ATOM 320 CA ALA A 19 4.797 0.979 2.076 1.00 0.00 C ATOM 321 C ALA A 19 5.973 0.146 1.552 1.00 0.00 C ATOM 322 O ALA A 19 7.064 0.191 2.090 1.00 0.00 O ATOM 323 CB ALA A 19 3.780 0.086 2.793 1.00 0.00 C ATOM 0 H ALA A 19 3.073 1.307 0.855 1.00 0.00 H new ATOM 0 HA ALA A 19 5.212 1.733 2.745 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.257 -0.396 3.647 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.943 0.693 3.139 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.415 -0.676 2.104 1.00 0.00 H new ATOM 329 N ALA A 20 5.759 -0.603 0.494 1.00 0.00 N ATOM 330 CA ALA A 20 6.866 -1.429 -0.083 1.00 0.00 C ATOM 331 C ALA A 20 8.001 -0.513 -0.557 1.00 0.00 C ATOM 332 O ALA A 20 9.166 -0.810 -0.369 1.00 0.00 O ATOM 333 CB ALA A 20 6.243 -2.172 -1.266 1.00 0.00 C ATOM 0 H ALA A 20 4.866 -0.677 0.007 1.00 0.00 H new ATOM 0 HA ALA A 20 7.290 -2.121 0.644 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.998 -2.800 -1.740 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.422 -2.796 -0.912 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.864 -1.451 -1.990 1.00 0.00 H new ATOM 339 N GLY A 21 7.664 0.605 -1.159 1.00 0.00 N ATOM 340 CA GLY A 21 8.713 1.556 -1.636 1.00 0.00 C ATOM 341 C GLY A 21 9.489 2.108 -0.435 1.00 0.00 C ATOM 342 O GLY A 21 10.690 2.295 -0.499 1.00 0.00 O ATOM 0 H GLY A 21 6.704 0.898 -1.340 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.394 1.049 -2.320 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.252 2.373 -2.191 1.00 0.00 H new ATOM 346 N VAL A 22 8.814 2.359 0.665 1.00 0.00 N ATOM 347 CA VAL A 22 9.514 2.888 1.881 1.00 0.00 C ATOM 348 C VAL A 22 10.548 1.863 2.371 1.00 0.00 C ATOM 349 O VAL A 22 11.655 2.214 2.734 1.00 0.00 O ATOM 350 CB VAL A 22 8.410 3.095 2.931 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.023 3.621 4.234 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.387 4.111 2.414 1.00 0.00 C ATOM 0 H VAL A 22 7.809 2.220 0.772 1.00 0.00 H new ATOM 0 HA VAL A 22 10.050 3.816 1.681 1.00 0.00 H new ATOM 0 HB VAL A 22 7.917 2.141 3.118 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.236 3.766 4.974 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.748 2.900 4.612 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.521 4.572 4.044 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.607 4.254 3.162 1.00 0.00 H new ATOM 0 HG22 VAL A 22 7.884 5.062 2.221 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.941 3.741 1.491 1.00 0.00 H new ATOM 362 N GLY A 23 10.195 0.599 2.368 1.00 0.00 N ATOM 363 CA GLY A 23 11.152 -0.457 2.816 1.00 0.00 C ATOM 364 C GLY A 23 12.356 -0.487 1.868 1.00 0.00 C ATOM 365 O GLY A 23 13.489 -0.609 2.296 1.00 0.00 O ATOM 0 H GLY A 23 9.281 0.255 2.073 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.482 -0.256 3.835 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.659 -1.429 2.827 1.00 0.00 H new ATOM 369 N ILE A 24 12.120 -0.367 0.582 1.00 0.00 N ATOM 370 CA ILE A 24 13.252 -0.377 -0.398 1.00 0.00 C ATOM 371 C ILE A 24 14.118 0.874 -0.201 1.00 0.00 C ATOM 372 O ILE A 24 15.326 0.810 -0.296 1.00 0.00 O ATOM 373 CB ILE A 24 12.597 -0.376 -1.787 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.881 -1.712 -2.020 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.668 -0.183 -2.866 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.795 -1.532 -3.084 1.00 0.00 C ATOM 0 H ILE A 24 11.193 -0.263 0.170 1.00 0.00 H new ATOM 0 HA ILE A 24 13.902 -1.242 -0.270 1.00 0.00 H new ATOM 0 HB ILE A 24 11.876 0.440 -1.840 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.597 -2.469 -2.340 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.438 -2.066 -1.089 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.198 -0.183 -3.849 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.177 0.768 -2.707 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.392 -0.996 -2.810 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.286 -2.482 -3.249 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.074 -0.788 -2.745 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.251 -1.198 -4.016 1.00 0.00 H new ATOM 388 N TYR A 25 13.517 2.007 0.088 1.00 0.00 N ATOM 389 CA TYR A 25 14.330 3.245 0.310 1.00 0.00 C ATOM 390 C TYR A 25 15.218 3.064 1.549 1.00 0.00 C ATOM 391 O TYR A 25 16.276 3.653 1.655 1.00 0.00 O ATOM 392 CB TYR A 25 13.326 4.379 0.519 1.00 0.00 C ATOM 393 CG TYR A 25 13.944 5.674 0.046 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.870 6.347 0.855 1.00 0.00 C ATOM 395 CD2 TYR A 25 13.592 6.201 -1.202 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.442 7.547 0.414 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.164 7.401 -1.642 1.00 0.00 C ATOM 398 CZ TYR A 25 15.088 8.074 -0.834 1.00 0.00 C ATOM 399 OH TYR A 25 15.650 9.258 -1.267 1.00 0.00 O ATOM 0 H TYR A 25 12.508 2.126 0.179 1.00 0.00 H new ATOM 0 HA TYR A 25 14.988 3.460 -0.532 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.408 4.176 -0.033 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.055 4.453 1.572 1.00 0.00 H new ATOM 0 HD1 TYR A 25 15.142 5.940 1.818 1.00 0.00 H new ATOM 0 HD2 TYR A 25 12.879 5.682 -1.826 1.00 0.00 H new ATOM 0 HE1 TYR A 25 16.156 8.066 1.036 1.00 0.00 H new ATOM 0 HE2 TYR A 25 13.892 7.807 -2.605 1.00 0.00 H new ATOM 0 HH TYR A 25 15.298 9.482 -2.153 1.00 0.00 H new ATOM 409 N LEU A 26 14.809 2.225 2.469 1.00 0.00 N ATOM 410 CA LEU A 26 15.646 1.967 3.679 1.00 0.00 C ATOM 411 C LEU A 26 16.769 0.990 3.303 1.00 0.00 C ATOM 412 O LEU A 26 17.818 0.964 3.919 1.00 0.00 O ATOM 413 CB LEU A 26 14.698 1.332 4.706 1.00 0.00 C ATOM 414 CG LEU A 26 14.325 2.352 5.789 1.00 0.00 C ATOM 415 CD1 LEU A 26 15.592 2.861 6.484 1.00 0.00 C ATOM 416 CD2 LEU A 26 13.580 3.532 5.156 1.00 0.00 C ATOM 0 H LEU A 26 13.931 1.708 2.433 1.00 0.00 H new ATOM 0 HA LEU A 26 16.106 2.871 4.077 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.797 0.975 4.207 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.174 0.464 5.163 1.00 0.00 H new ATOM 0 HG LEU A 26 13.680 1.869 6.524 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.320 3.585 7.252 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.116 2.023 6.944 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.243 3.337 5.751 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.317 4.254 5.930 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.220 4.011 4.415 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.672 3.172 4.672 1.00 0.00 H new ATOM 428 N LEU A 27 16.547 0.189 2.283 1.00 0.00 N ATOM 429 CA LEU A 27 17.583 -0.790 1.839 1.00 0.00 C ATOM 430 C LEU A 27 17.765 -0.741 0.306 1.00 0.00 C ATOM 431 O LEU A 27 17.648 -1.755 -0.356 1.00 0.00 O ATOM 432 CB LEU A 27 17.016 -2.148 2.264 1.00 0.00 C ATOM 433 CG LEU A 27 18.163 -3.132 2.503 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.682 -2.976 3.934 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.661 -4.564 2.298 1.00 0.00 C ATOM 0 H LEU A 27 15.685 0.176 1.739 1.00 0.00 H new ATOM 0 HA LEU A 27 18.562 -0.584 2.271 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.423 -2.038 3.172 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.349 -2.532 1.492 1.00 0.00 H new ATOM 0 HG LEU A 27 18.969 -2.924 1.799 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.499 -3.677 4.103 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.042 -1.958 4.082 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.876 -3.182 4.638 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.479 -5.264 2.468 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.854 -4.771 3.001 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.292 -4.678 1.279 1.00 0.00 H new ATOM 447 N PRO A 28 18.046 0.435 -0.220 1.00 0.00 N ATOM 448 CA PRO A 28 18.238 0.590 -1.678 1.00 0.00 C ATOM 449 C PRO A 28 19.715 0.403 -2.064 1.00 0.00 C ATOM 450 O PRO A 28 20.033 0.118 -3.204 1.00 0.00 O ATOM 451 CB PRO A 28 17.775 2.023 -1.930 1.00 0.00 C ATOM 452 CG PRO A 28 17.933 2.747 -0.620 1.00 0.00 C ATOM 453 CD PRO A 28 18.206 1.722 0.461 1.00 0.00 C ATOM 0 HA PRO A 28 17.693 -0.147 -2.268 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.372 2.494 -2.711 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.738 2.045 -2.265 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.752 3.464 -0.679 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.031 3.313 -0.388 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.209 1.834 0.872 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.508 1.823 1.292 1.00 0.00 H new ATOM 461 N ASN A 29 20.616 0.560 -1.124 1.00 0.00 N ATOM 462 CA ASN A 29 22.071 0.390 -1.432 1.00 0.00 C ATOM 463 C ASN A 29 22.433 -1.101 -1.550 1.00 0.00 C ATOM 464 O ASN A 29 23.406 -1.457 -2.187 1.00 0.00 O ATOM 465 CB ASN A 29 22.810 1.051 -0.257 1.00 0.00 C ATOM 466 CG ASN A 29 22.899 0.087 0.934 1.00 0.00 C ATOM 467 OD1 ASN A 29 23.893 -0.589 1.108 1.00 0.00 O ATOM 468 ND2 ASN A 29 21.900 -0.001 1.771 1.00 0.00 N ATOM 0 H ASN A 29 20.406 0.799 -0.155 1.00 0.00 H new ATOM 0 HA ASN A 29 22.344 0.844 -2.385 1.00 0.00 H new ATOM 0 HB2 ASN A 29 23.812 1.345 -0.569 1.00 0.00 H new ATOM 0 HB3 ASN A 29 22.289 1.961 0.042 1.00 0.00 H new ATOM 0 HD21 ASN A 29 21.956 -0.636 2.567 1.00 0.00 H new ATOM 0 HD22 ASN A 29 21.064 0.565 1.628 1.00 0.00 H new ATOM 475 N ARG A 30 21.662 -1.973 -0.940 1.00 0.00 N ATOM 476 CA ARG A 30 21.966 -3.436 -1.018 1.00 0.00 C ATOM 477 C ARG A 30 20.665 -4.248 -1.045 1.00 0.00 C ATOM 478 O ARG A 30 20.581 -5.165 -1.846 1.00 0.00 O ATOM 479 CB ARG A 30 22.767 -3.745 0.251 1.00 0.00 C ATOM 480 CG ARG A 30 24.258 -3.531 -0.017 1.00 0.00 C ATOM 481 CD ARG A 30 25.069 -4.037 1.180 1.00 0.00 C ATOM 482 NE ARG A 30 26.437 -3.466 0.998 1.00 0.00 N ATOM 483 CZ ARG A 30 27.201 -3.875 0.016 1.00 0.00 C ATOM 484 NH1 ARG A 30 27.361 -5.155 -0.203 1.00 0.00 N ATOM 485 NH2 ARG A 30 27.808 -3.001 -0.745 1.00 0.00 N ATOM 486 OXT ARG A 30 19.776 -3.940 -0.266 1.00 0.00 O ATOM 0 H ARG A 30 20.836 -1.733 -0.392 1.00 0.00 H new ATOM 0 HA ARG A 30 22.519 -3.694 -1.921 1.00 0.00 H new ATOM 0 HB2 ARG A 30 22.438 -3.101 1.066 1.00 0.00 H new ATOM 0 HB3 ARG A 30 22.588 -4.773 0.565 1.00 0.00 H new ATOM 0 HG2 ARG A 30 24.556 -4.061 -0.922 1.00 0.00 H new ATOM 0 HG3 ARG A 30 24.460 -2.473 -0.186 1.00 0.00 H new ATOM 0 HD2 ARG A 30 24.628 -3.709 2.121 1.00 0.00 H new ATOM 0 HD3 ARG A 30 25.097 -5.126 1.204 1.00 0.00 H new ATOM 0 HE ARG A 30 26.778 -2.753 1.643 1.00 0.00 H new ATOM 0 HH11 ARG A 30 26.890 -5.837 0.392 1.00 0.00 H new ATOM 0 HH12 ARG A 30 27.957 -5.471 -0.968 1.00 0.00 H new ATOM 0 HH21 ARG A 30 27.686 -2.003 -0.573 1.00 0.00 H new ATOM 0 HH22 ARG A 30 28.403 -3.318 -1.510 1.00 0.00 H new TER 500 ARG A 30