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=-0.0017) USER MOD Single : A 1 HIS N :NH3+ 155:sc= 0.00473 (180deg=0) 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= -0.0922 X(o=-0.092,f=-0.19) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -15.076 -9.856 18.022 1.00 0.00 N ATOM 2 CA HIS A 1 -13.764 -9.373 17.493 1.00 0.00 C ATOM 3 C HIS A 1 -13.822 -9.240 15.966 1.00 0.00 C ATOM 4 O HIS A 1 -14.534 -9.968 15.298 1.00 0.00 O ATOM 5 CB HIS A 1 -12.744 -10.443 17.896 1.00 0.00 C ATOM 6 CG HIS A 1 -11.951 -9.960 19.080 1.00 0.00 C ATOM 7 ND1 HIS A 1 -10.980 -8.977 18.970 1.00 0.00 N ATOM 8 CD2 HIS A 1 -11.977 -10.315 20.406 1.00 0.00 C ATOM 9 CE1 HIS A 1 -10.466 -8.776 20.198 1.00 0.00 C ATOM 10 NE2 HIS A 1 -11.038 -9.567 21.110 1.00 0.00 N ATOM 0 H1 HIS A 1 -14.928 -10.336 18.933 1.00 0.00 H new ATOM 0 H2 HIS A 1 -15.715 -9.047 18.157 1.00 0.00 H new ATOM 0 H3 HIS A 1 -15.499 -10.522 17.345 1.00 0.00 H new ATOM 0 HA HIS A 1 -13.502 -8.392 17.890 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -13.255 -11.373 18.143 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -12.077 -10.657 17.061 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -12.627 -11.061 20.837 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -9.686 -8.062 20.419 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -10.831 -9.613 22.108 1.00 0.00 H new ATOM 17 N SER A 2 -13.073 -8.319 15.412 1.00 0.00 N ATOM 18 CA SER A 2 -13.078 -8.139 13.929 1.00 0.00 C ATOM 19 C SER A 2 -11.744 -8.609 13.333 1.00 0.00 C ATOM 20 O SER A 2 -11.116 -7.909 12.558 1.00 0.00 O ATOM 21 CB SER A 2 -13.276 -6.638 13.709 1.00 0.00 C ATOM 22 OG SER A 2 -13.938 -6.432 12.467 1.00 0.00 O ATOM 0 H SER A 2 -12.459 -7.685 15.923 1.00 0.00 H new ATOM 0 HA SER A 2 -13.860 -8.723 13.444 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.863 -6.213 14.523 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.313 -6.128 13.711 1.00 0.00 H new ATOM 0 HG SER A 2 -14.069 -5.472 12.321 1.00 0.00 H new ATOM 28 N VAL A 3 -11.312 -9.795 13.685 1.00 0.00 N ATOM 29 CA VAL A 3 -10.023 -10.327 13.139 1.00 0.00 C ATOM 30 C VAL A 3 -10.296 -11.555 12.252 1.00 0.00 C ATOM 31 O VAL A 3 -9.472 -12.444 12.134 1.00 0.00 O ATOM 32 CB VAL A 3 -9.184 -10.717 14.368 1.00 0.00 C ATOM 33 CG1 VAL A 3 -7.731 -10.956 13.944 1.00 0.00 C ATOM 34 CG2 VAL A 3 -9.222 -9.591 15.409 1.00 0.00 C ATOM 0 H VAL A 3 -11.797 -10.420 14.329 1.00 0.00 H new ATOM 0 HA VAL A 3 -9.504 -9.594 12.521 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.598 -11.627 14.802 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.138 -11.232 14.816 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.694 -11.761 13.210 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.326 -10.045 13.504 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.625 -9.876 16.275 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.816 -8.678 14.973 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -10.252 -9.417 15.719 1.00 0.00 H new ATOM 44 N SER A 4 -11.447 -11.607 11.623 1.00 0.00 N ATOM 45 CA SER A 4 -11.776 -12.770 10.744 1.00 0.00 C ATOM 46 C SER A 4 -11.833 -12.327 9.279 1.00 0.00 C ATOM 47 O SER A 4 -10.894 -12.518 8.529 1.00 0.00 O ATOM 48 CB SER A 4 -13.145 -13.262 11.225 1.00 0.00 C ATOM 49 OG SER A 4 -12.978 -14.047 12.400 1.00 0.00 O ATOM 0 H SER A 4 -12.172 -10.892 11.682 1.00 0.00 H new ATOM 0 HA SER A 4 -11.025 -13.558 10.801 1.00 0.00 H new ATOM 0 HB2 SER A 4 -13.797 -12.413 11.431 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.626 -13.852 10.445 1.00 0.00 H new ATOM 0 HG SER A 4 -13.853 -14.361 12.710 1.00 0.00 H new ATOM 55 N HIS A 5 -12.926 -11.738 8.873 1.00 0.00 N ATOM 56 CA HIS A 5 -13.058 -11.276 7.457 1.00 0.00 C ATOM 57 C HIS A 5 -13.104 -9.741 7.389 1.00 0.00 C ATOM 58 O HIS A 5 -13.814 -9.168 6.583 1.00 0.00 O ATOM 59 CB HIS A 5 -14.376 -11.879 6.964 1.00 0.00 C ATOM 60 CG HIS A 5 -14.153 -13.303 6.530 1.00 0.00 C ATOM 61 ND1 HIS A 5 -13.184 -13.651 5.601 1.00 0.00 N ATOM 62 CD2 HIS A 5 -14.765 -14.478 6.891 1.00 0.00 C ATOM 63 CE1 HIS A 5 -13.242 -14.984 5.435 1.00 0.00 C ATOM 64 NE2 HIS A 5 -14.189 -15.538 6.198 1.00 0.00 N ATOM 0 H HIS A 5 -13.738 -11.555 9.463 1.00 0.00 H new ATOM 0 HA HIS A 5 -12.212 -11.588 6.845 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -15.122 -11.843 7.758 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -14.767 -11.292 6.132 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -15.571 -14.566 7.604 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.601 -15.539 4.766 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -14.436 -16.526 6.259 1.00 0.00 H new ATOM 72 N ALA A 6 -12.345 -9.076 8.223 1.00 0.00 N ATOM 73 CA ALA A 6 -12.332 -7.580 8.206 1.00 0.00 C ATOM 74 C ALA A 6 -10.945 -7.072 7.786 1.00 0.00 C ATOM 75 O ALA A 6 -10.388 -6.177 8.396 1.00 0.00 O ATOM 76 CB ALA A 6 -12.654 -7.167 9.646 1.00 0.00 C ATOM 0 H ALA A 6 -11.732 -9.505 8.917 1.00 0.00 H new ATOM 0 HA ALA A 6 -13.047 -7.162 7.498 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -12.664 -6.079 9.719 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -13.632 -7.558 9.927 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -11.896 -7.569 10.318 1.00 0.00 H new ATOM 82 N ARG A 7 -10.387 -7.644 6.746 1.00 0.00 N ATOM 83 CA ARG A 7 -9.033 -7.210 6.274 1.00 0.00 C ATOM 84 C ARG A 7 -9.141 -5.895 5.485 1.00 0.00 C ATOM 85 O ARG A 7 -9.744 -5.858 4.429 1.00 0.00 O ATOM 86 CB ARG A 7 -8.545 -8.344 5.364 1.00 0.00 C ATOM 87 CG ARG A 7 -7.158 -8.812 5.816 1.00 0.00 C ATOM 88 CD ARG A 7 -7.228 -10.280 6.252 1.00 0.00 C ATOM 89 NE ARG A 7 -7.516 -10.236 7.716 1.00 0.00 N ATOM 90 CZ ARG A 7 -7.117 -11.210 8.491 1.00 0.00 C ATOM 91 NH1 ARG A 7 -5.860 -11.291 8.841 1.00 0.00 N ATOM 92 NH2 ARG A 7 -7.978 -12.098 8.915 1.00 0.00 N ATOM 0 H ARG A 7 -10.812 -8.395 6.202 1.00 0.00 H new ATOM 0 HA ARG A 7 -8.347 -7.028 7.102 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.248 -9.176 5.396 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.504 -8.001 4.330 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.441 -8.697 5.003 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.805 -8.193 6.641 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -8.009 -10.815 5.712 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.290 -10.797 6.050 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.024 -9.445 8.112 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.192 -10.595 8.509 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.547 -12.050 9.446 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.958 -12.030 8.641 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.670 -12.859 9.520 1.00 0.00 H new ATOM 106 N PRO A 8 -8.546 -4.854 6.025 1.00 0.00 N ATOM 107 CA PRO A 8 -8.577 -3.529 5.353 1.00 0.00 C ATOM 108 C PRO A 8 -7.623 -3.520 4.149 1.00 0.00 C ATOM 109 O PRO A 8 -6.487 -3.090 4.246 1.00 0.00 O ATOM 110 CB PRO A 8 -8.107 -2.564 6.439 1.00 0.00 C ATOM 111 CG PRO A 8 -7.286 -3.396 7.374 1.00 0.00 C ATOM 112 CD PRO A 8 -7.803 -4.810 7.292 1.00 0.00 C ATOM 0 HA PRO A 8 -9.559 -3.266 4.960 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.518 -1.751 6.015 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.953 -2.110 6.955 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.232 -3.356 7.098 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.364 -3.018 8.393 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.987 -5.533 7.300 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.447 -5.048 8.139 1.00 0.00 H new ATOM 120 N ARG A 9 -8.078 -3.996 3.017 1.00 0.00 N ATOM 121 CA ARG A 9 -7.210 -4.025 1.801 1.00 0.00 C ATOM 122 C ARG A 9 -7.989 -3.504 0.584 1.00 0.00 C ATOM 123 O ARG A 9 -8.995 -2.838 0.733 1.00 0.00 O ATOM 124 CB ARG A 9 -6.835 -5.501 1.624 1.00 0.00 C ATOM 125 CG ARG A 9 -5.314 -5.658 1.699 1.00 0.00 C ATOM 126 CD ARG A 9 -4.951 -7.145 1.643 1.00 0.00 C ATOM 127 NE ARG A 9 -3.515 -7.211 2.041 1.00 0.00 N ATOM 128 CZ ARG A 9 -3.166 -7.858 3.122 1.00 0.00 C ATOM 129 NH1 ARG A 9 -3.123 -9.165 3.113 1.00 0.00 N ATOM 130 NH2 ARG A 9 -2.861 -7.198 4.209 1.00 0.00 N ATOM 0 H ARG A 9 -9.018 -4.368 2.883 1.00 0.00 H new ATOM 0 HA ARG A 9 -6.327 -3.393 1.899 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -7.311 -6.103 2.398 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -7.201 -5.867 0.665 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.842 -5.126 0.873 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.937 -5.215 2.621 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.575 -7.729 2.320 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.102 -7.550 0.642 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.806 -6.752 1.470 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.361 -9.677 2.264 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.851 -9.672 3.955 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.895 -6.179 4.213 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.589 -7.703 5.053 1.00 0.00 H new ATOM 144 N TRP A 10 -7.520 -3.805 -0.613 1.00 0.00 N ATOM 145 CA TRP A 10 -8.206 -3.339 -1.870 1.00 0.00 C ATOM 146 C TRP A 10 -8.169 -1.805 -1.964 1.00 0.00 C ATOM 147 O TRP A 10 -7.421 -1.246 -2.743 1.00 0.00 O ATOM 148 CB TRP A 10 -9.651 -3.861 -1.792 1.00 0.00 C ATOM 149 CG TRP A 10 -9.647 -5.358 -1.808 1.00 0.00 C ATOM 150 CD1 TRP A 10 -9.448 -6.122 -2.907 1.00 0.00 C ATOM 151 CD2 TRP A 10 -9.845 -6.281 -0.698 1.00 0.00 C ATOM 152 NE1 TRP A 10 -9.513 -7.455 -2.541 1.00 0.00 N ATOM 153 CE2 TRP A 10 -9.755 -7.604 -1.191 1.00 0.00 C ATOM 154 CE3 TRP A 10 -10.092 -6.101 0.675 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -9.905 -8.709 -0.352 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -10.243 -7.210 1.523 1.00 0.00 C ATOM 157 CH2 TRP A 10 -10.150 -8.512 1.009 1.00 0.00 C ATOM 0 H TRP A 10 -6.680 -4.361 -0.772 1.00 0.00 H new ATOM 0 HA TRP A 10 -7.708 -3.717 -2.763 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.130 -3.498 -0.883 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.232 -3.480 -2.632 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.268 -5.752 -3.906 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.396 -8.233 -3.190 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.166 -5.103 1.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -9.832 -9.709 -0.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -10.432 -7.060 2.576 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -10.268 -9.362 1.665 1.00 0.00 H new ATOM 168 N PHE A 11 -8.952 -1.123 -1.164 1.00 0.00 N ATOM 169 CA PHE A 11 -8.944 0.371 -1.192 1.00 0.00 C ATOM 170 C PHE A 11 -7.625 0.906 -0.610 1.00 0.00 C ATOM 171 O PHE A 11 -7.219 2.016 -0.898 1.00 0.00 O ATOM 172 CB PHE A 11 -10.130 0.791 -0.316 1.00 0.00 C ATOM 173 CG PHE A 11 -10.247 2.300 -0.298 1.00 0.00 C ATOM 174 CD1 PHE A 11 -10.834 2.971 -1.378 1.00 0.00 C ATOM 175 CD2 PHE A 11 -9.766 3.026 0.798 1.00 0.00 C ATOM 176 CE1 PHE A 11 -10.941 4.367 -1.360 1.00 0.00 C ATOM 177 CE2 PHE A 11 -9.873 4.421 0.816 1.00 0.00 C ATOM 178 CZ PHE A 11 -10.460 5.091 -0.264 1.00 0.00 C ATOM 0 H PHE A 11 -9.597 -1.538 -0.492 1.00 0.00 H new ATOM 0 HA PHE A 11 -9.026 0.766 -2.205 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -11.050 0.351 -0.699 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.995 0.416 0.698 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -11.204 2.412 -2.225 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -9.312 2.509 1.630 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -11.395 4.885 -2.192 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -9.503 4.980 1.662 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.542 6.168 -0.251 1.00 0.00 H new ATOM 188 N TRP A 12 -6.953 0.124 0.203 1.00 0.00 N ATOM 189 CA TRP A 12 -5.662 0.590 0.802 1.00 0.00 C ATOM 190 C TRP A 12 -4.460 0.048 0.018 1.00 0.00 C ATOM 191 O TRP A 12 -3.347 0.049 0.510 1.00 0.00 O ATOM 192 CB TRP A 12 -5.658 0.032 2.226 1.00 0.00 C ATOM 193 CG TRP A 12 -6.847 0.548 2.973 1.00 0.00 C ATOM 194 CD1 TRP A 12 -7.886 -0.208 3.390 1.00 0.00 C ATOM 195 CD2 TRP A 12 -7.138 1.913 3.391 1.00 0.00 C ATOM 196 NE1 TRP A 12 -8.796 0.604 4.040 1.00 0.00 N ATOM 197 CE2 TRP A 12 -8.380 1.920 4.067 1.00 0.00 C ATOM 198 CE3 TRP A 12 -6.450 3.132 3.252 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -8.923 3.096 4.586 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -6.993 4.318 3.773 1.00 0.00 C ATOM 201 CH2 TRP A 12 -8.227 4.299 4.439 1.00 0.00 C ATOM 0 H TRP A 12 -7.243 -0.815 0.477 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.582 1.677 0.781 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.678 -1.058 2.200 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.741 0.322 2.738 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -7.989 -1.273 3.240 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.669 0.271 4.450 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -5.499 3.156 2.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -9.874 3.077 5.097 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -6.458 5.249 3.660 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.639 5.214 4.838 1.00 0.00 H new ATOM 212 N PHE A 13 -4.665 -0.406 -1.196 1.00 0.00 N ATOM 213 CA PHE A 13 -3.518 -0.936 -2.001 1.00 0.00 C ATOM 214 C PHE A 13 -2.492 0.170 -2.236 1.00 0.00 C ATOM 215 O PHE A 13 -1.305 -0.026 -2.059 1.00 0.00 O ATOM 216 CB PHE A 13 -4.121 -1.400 -3.329 1.00 0.00 C ATOM 217 CG PHE A 13 -3.248 -2.475 -3.930 1.00 0.00 C ATOM 218 CD1 PHE A 13 -3.256 -3.767 -3.392 1.00 0.00 C ATOM 219 CD2 PHE A 13 -2.430 -2.177 -5.026 1.00 0.00 C ATOM 220 CE1 PHE A 13 -2.445 -4.763 -3.950 1.00 0.00 C ATOM 221 CE2 PHE A 13 -1.619 -3.173 -5.584 1.00 0.00 C ATOM 222 CZ PHE A 13 -1.626 -4.464 -5.047 1.00 0.00 C ATOM 0 H PHE A 13 -5.572 -0.433 -1.662 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.005 -1.752 -1.491 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.129 -1.783 -3.169 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.205 -0.558 -4.016 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.888 -3.996 -2.546 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.424 -1.180 -5.441 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.451 -5.760 -3.535 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.988 -2.944 -6.430 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.000 -5.231 -5.478 1.00 0.00 H new ATOM 232 N SER A 14 -2.948 1.334 -2.614 1.00 0.00 N ATOM 233 CA SER A 14 -2.008 2.478 -2.844 1.00 0.00 C ATOM 234 C SER A 14 -1.253 2.782 -1.550 1.00 0.00 C ATOM 235 O SER A 14 -0.083 3.114 -1.565 1.00 0.00 O ATOM 236 CB SER A 14 -2.892 3.660 -3.249 1.00 0.00 C ATOM 237 OG SER A 14 -2.153 4.534 -4.094 1.00 0.00 O ATOM 0 H SER A 14 -3.933 1.546 -2.775 1.00 0.00 H new ATOM 0 HA SER A 14 -1.265 2.261 -3.612 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.782 3.302 -3.766 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.232 4.195 -2.362 1.00 0.00 H new ATOM 0 HG SER A 14 -2.718 5.291 -4.356 1.00 0.00 H new ATOM 243 N LEU A 15 -1.916 2.636 -0.433 1.00 0.00 N ATOM 244 CA LEU A 15 -1.250 2.879 0.884 1.00 0.00 C ATOM 245 C LEU A 15 -0.165 1.817 1.093 1.00 0.00 C ATOM 246 O LEU A 15 0.963 2.129 1.428 1.00 0.00 O ATOM 247 CB LEU A 15 -2.365 2.738 1.929 1.00 0.00 C ATOM 248 CG LEU A 15 -1.827 3.095 3.317 1.00 0.00 C ATOM 249 CD1 LEU A 15 -2.773 4.088 3.994 1.00 0.00 C ATOM 250 CD2 LEU A 15 -1.732 1.824 4.168 1.00 0.00 C ATOM 0 H LEU A 15 -2.895 2.357 -0.375 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.772 3.856 0.949 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.199 3.391 1.674 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.748 1.718 1.929 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.839 3.545 3.218 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.389 4.341 4.982 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.844 4.992 3.390 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.761 3.639 4.093 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.349 2.076 5.157 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.721 1.376 4.265 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.058 1.114 3.688 1.00 0.00 H new ATOM 262 N LEU A 16 -0.495 0.566 0.866 1.00 0.00 N ATOM 263 CA LEU A 16 0.521 -0.523 1.018 1.00 0.00 C ATOM 264 C LEU A 16 1.610 -0.347 -0.042 1.00 0.00 C ATOM 265 O LEU A 16 2.781 -0.560 0.208 1.00 0.00 O ATOM 266 CB LEU A 16 -0.248 -1.833 0.800 1.00 0.00 C ATOM 267 CG LEU A 16 0.399 -2.957 1.617 1.00 0.00 C ATOM 268 CD1 LEU A 16 -0.656 -4.008 1.972 1.00 0.00 C ATOM 269 CD2 LEU A 16 1.511 -3.613 0.795 1.00 0.00 C ATOM 0 H LEU A 16 -1.424 0.254 0.582 1.00 0.00 H new ATOM 0 HA LEU A 16 1.008 -0.511 1.993 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.289 -1.708 1.097 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.248 -2.094 -0.258 1.00 0.00 H new ATOM 0 HG LEU A 16 0.819 -2.540 2.532 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.194 -4.806 2.553 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.448 -3.544 2.559 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.078 -4.423 1.057 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.970 -4.412 1.377 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.090 -4.027 -0.121 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.265 -2.868 0.543 1.00 0.00 H new ATOM 281 N LEU A 17 1.216 0.072 -1.214 1.00 0.00 N ATOM 282 CA LEU A 17 2.197 0.309 -2.316 1.00 0.00 C ATOM 283 C LEU A 17 3.185 1.400 -1.892 1.00 0.00 C ATOM 284 O LEU A 17 4.349 1.376 -2.245 1.00 0.00 O ATOM 285 CB LEU A 17 1.347 0.772 -3.510 1.00 0.00 C ATOM 286 CG LEU A 17 1.158 -0.378 -4.512 1.00 0.00 C ATOM 287 CD1 LEU A 17 2.488 -0.689 -5.198 1.00 0.00 C ATOM 288 CD2 LEU A 17 0.658 -1.632 -3.787 1.00 0.00 C ATOM 0 H LEU A 17 0.245 0.263 -1.459 1.00 0.00 H new ATOM 0 HA LEU A 17 2.782 -0.577 -2.562 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.376 1.120 -3.159 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.830 1.616 -4.002 1.00 0.00 H new ATOM 0 HG LEU A 17 0.423 -0.076 -5.258 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.349 -1.505 -5.907 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.840 0.196 -5.727 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.224 -0.981 -4.449 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.528 -2.440 -4.506 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.386 -1.931 -3.033 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.296 -1.418 -3.305 1.00 0.00 H new ATOM 300 N LEU A 18 2.718 2.341 -1.115 1.00 0.00 N ATOM 301 CA LEU A 18 3.603 3.439 -0.624 1.00 0.00 C ATOM 302 C LEU A 18 4.536 2.902 0.462 1.00 0.00 C ATOM 303 O LEU A 18 5.704 3.240 0.518 1.00 0.00 O ATOM 304 CB LEU A 18 2.650 4.496 -0.049 1.00 0.00 C ATOM 305 CG LEU A 18 3.379 5.837 0.071 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.497 6.484 -1.311 1.00 0.00 C ATOM 307 CD2 LEU A 18 2.589 6.764 0.999 1.00 0.00 C ATOM 0 H LEU A 18 1.751 2.397 -0.796 1.00 0.00 H new ATOM 0 HA LEU A 18 4.232 3.854 -1.412 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.777 4.602 -0.693 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.288 4.179 0.929 1.00 0.00 H new ATOM 0 HG LEU A 18 4.376 5.671 0.480 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.016 7.438 -1.223 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.058 5.826 -1.974 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.501 6.649 -1.722 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.107 7.719 1.086 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.593 6.927 0.588 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.505 6.306 1.985 1.00 0.00 H new ATOM 319 N ALA A 19 4.023 2.053 1.313 1.00 0.00 N ATOM 320 CA ALA A 19 4.863 1.462 2.400 1.00 0.00 C ATOM 321 C ALA A 19 5.973 0.595 1.791 1.00 0.00 C ATOM 322 O ALA A 19 7.091 0.581 2.271 1.00 0.00 O ATOM 323 CB ALA A 19 3.902 0.606 3.230 1.00 0.00 C ATOM 0 H ALA A 19 3.052 1.741 1.303 1.00 0.00 H new ATOM 0 HA ALA A 19 5.350 2.224 3.008 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.447 0.138 4.050 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.110 1.236 3.634 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.464 -0.166 2.598 1.00 0.00 H new ATOM 329 N ALA A 20 5.670 -0.118 0.731 1.00 0.00 N ATOM 330 CA ALA A 20 6.704 -0.979 0.075 1.00 0.00 C ATOM 331 C ALA A 20 7.842 -0.109 -0.477 1.00 0.00 C ATOM 332 O ALA A 20 9.003 -0.460 -0.380 1.00 0.00 O ATOM 333 CB ALA A 20 5.970 -1.693 -1.063 1.00 0.00 C ATOM 0 H ALA A 20 4.750 -0.140 0.292 1.00 0.00 H new ATOM 0 HA ALA A 20 7.153 -1.687 0.772 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.665 -2.345 -1.592 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.155 -2.289 -0.653 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.566 -0.954 -1.756 1.00 0.00 H new ATOM 339 N GLY A 21 7.513 1.027 -1.050 1.00 0.00 N ATOM 340 CA GLY A 21 8.567 1.930 -1.603 1.00 0.00 C ATOM 341 C GLY A 21 9.428 2.475 -0.459 1.00 0.00 C ATOM 342 O GLY A 21 10.638 2.542 -0.564 1.00 0.00 O ATOM 0 H GLY A 21 6.557 1.365 -1.157 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.190 1.386 -2.313 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.105 2.753 -2.148 1.00 0.00 H new ATOM 346 N VAL A 22 8.813 2.857 0.637 1.00 0.00 N ATOM 347 CA VAL A 22 9.595 3.391 1.799 1.00 0.00 C ATOM 348 C VAL A 22 10.546 2.307 2.335 1.00 0.00 C ATOM 349 O VAL A 22 11.678 2.585 2.683 1.00 0.00 O ATOM 350 CB VAL A 22 8.543 3.771 2.853 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.232 4.173 4.161 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.711 4.954 2.344 1.00 0.00 C ATOM 0 H VAL A 22 7.803 2.822 0.777 1.00 0.00 H new ATOM 0 HA VAL A 22 10.213 4.246 1.527 1.00 0.00 H new ATOM 0 HB VAL A 22 7.897 2.912 3.032 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.479 4.441 4.902 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.825 3.337 4.532 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.884 5.028 3.981 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.965 5.223 3.092 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.365 5.807 2.161 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.211 4.675 1.417 1.00 0.00 H new ATOM 362 N GLY A 23 10.093 1.076 2.392 1.00 0.00 N ATOM 363 CA GLY A 23 10.964 -0.032 2.893 1.00 0.00 C ATOM 364 C GLY A 23 12.158 -0.216 1.950 1.00 0.00 C ATOM 365 O GLY A 23 13.287 -0.352 2.386 1.00 0.00 O ATOM 0 H GLY A 23 9.154 0.792 2.112 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.315 0.195 3.900 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.392 -0.958 2.956 1.00 0.00 H new ATOM 369 N ILE A 24 11.920 -0.213 0.659 1.00 0.00 N ATOM 370 CA ILE A 24 13.046 -0.378 -0.314 1.00 0.00 C ATOM 371 C ILE A 24 14.000 0.819 -0.212 1.00 0.00 C ATOM 372 O ILE A 24 15.198 0.665 -0.335 1.00 0.00 O ATOM 373 CB ILE A 24 12.387 -0.446 -1.700 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.715 -1.813 -1.878 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.447 -0.261 -2.792 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.765 -1.770 -3.079 1.00 0.00 C ATOM 0 H ILE A 24 10.997 -0.104 0.239 1.00 0.00 H new ATOM 0 HA ILE A 24 13.637 -1.273 -0.118 1.00 0.00 H new ATOM 0 HB ILE A 24 11.643 0.346 -1.781 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.471 -2.584 -2.028 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.164 -2.078 -0.976 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.972 -0.310 -3.772 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.929 0.709 -2.671 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.195 -1.050 -2.711 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.290 -2.743 -3.202 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.001 -1.011 -2.911 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.328 -1.525 -3.980 1.00 0.00 H new ATOM 388 N TYR A 25 13.489 2.005 0.033 1.00 0.00 N ATOM 389 CA TYR A 25 14.394 3.189 0.166 1.00 0.00 C ATOM 390 C TYR A 25 15.314 3.002 1.379 1.00 0.00 C ATOM 391 O TYR A 25 16.414 3.519 1.419 1.00 0.00 O ATOM 392 CB TYR A 25 13.482 4.400 0.361 1.00 0.00 C ATOM 393 CG TYR A 25 14.284 5.657 0.121 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.395 6.181 -1.174 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.919 6.297 1.191 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.139 7.345 -1.395 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.662 7.461 0.970 1.00 0.00 C ATOM 398 CZ TYR A 25 15.772 7.986 -0.324 1.00 0.00 C ATOM 399 OH TYR A 25 16.505 9.134 -0.543 1.00 0.00 O ATOM 0 H TYR A 25 12.494 2.201 0.145 1.00 0.00 H new ATOM 0 HA TYR A 25 15.030 3.317 -0.710 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.639 4.353 -0.329 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.069 4.403 1.370 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.907 5.687 -2.001 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.835 5.892 2.189 1.00 0.00 H new ATOM 0 HE1 TYR A 25 15.225 7.749 -2.393 1.00 0.00 H new ATOM 0 HE2 TYR A 25 16.151 7.955 1.797 1.00 0.00 H new ATOM 0 HH TYR A 25 16.877 9.452 0.306 1.00 0.00 H new ATOM 409 N LEU A 26 14.880 2.243 2.356 1.00 0.00 N ATOM 410 CA LEU A 26 15.742 1.987 3.547 1.00 0.00 C ATOM 411 C LEU A 26 16.776 0.911 3.189 1.00 0.00 C ATOM 412 O LEU A 26 17.836 0.834 3.778 1.00 0.00 O ATOM 413 CB LEU A 26 14.792 1.485 4.640 1.00 0.00 C ATOM 414 CG LEU A 26 13.924 2.642 5.139 1.00 0.00 C ATOM 415 CD1 LEU A 26 12.601 2.093 5.677 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.658 3.387 6.256 1.00 0.00 C ATOM 0 H LEU A 26 13.966 1.791 2.378 1.00 0.00 H new ATOM 0 HA LEU A 26 16.284 2.874 3.876 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.161 0.687 4.249 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.364 1.063 5.467 1.00 0.00 H new ATOM 0 HG LEU A 26 13.725 3.327 4.315 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.983 2.917 6.032 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.077 1.563 4.882 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.800 1.407 6.501 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.039 4.211 6.611 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.858 2.702 7.080 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.600 3.779 5.874 1.00 0.00 H new ATOM 428 N LEU A 27 16.470 0.086 2.209 1.00 0.00 N ATOM 429 CA LEU A 27 17.422 -0.984 1.784 1.00 0.00 C ATOM 430 C LEU A 27 17.549 -1.017 0.245 1.00 0.00 C ATOM 431 O LEU A 27 17.313 -2.042 -0.366 1.00 0.00 O ATOM 432 CB LEU A 27 16.789 -2.282 2.295 1.00 0.00 C ATOM 433 CG LEU A 27 17.879 -3.341 2.491 1.00 0.00 C ATOM 434 CD1 LEU A 27 17.920 -3.767 3.960 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.573 -4.559 1.615 1.00 0.00 C ATOM 0 H LEU A 27 15.595 0.113 1.686 1.00 0.00 H new ATOM 0 HA LEU A 27 18.427 -0.826 2.176 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.271 -2.100 3.236 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.044 -2.640 1.585 1.00 0.00 H new ATOM 0 HG LEU A 27 18.845 -2.923 2.207 1.00 0.00 H new ATOM 0 HD11 LEU A 27 18.695 -4.520 4.099 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.140 -2.901 4.584 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.954 -4.184 4.245 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.349 -5.312 1.755 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.607 -4.977 1.897 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.545 -4.257 0.568 1.00 0.00 H new ATOM 447 N PRO A 28 17.914 0.107 -0.339 1.00 0.00 N ATOM 448 CA PRO A 28 18.062 0.187 -1.806 1.00 0.00 C ATOM 449 C PRO A 28 19.497 -0.162 -2.239 1.00 0.00 C ATOM 450 O PRO A 28 19.731 -0.539 -3.372 1.00 0.00 O ATOM 451 CB PRO A 28 17.726 1.648 -2.101 1.00 0.00 C ATOM 452 CG PRO A 28 17.995 2.402 -0.827 1.00 0.00 C ATOM 453 CD PRO A 28 18.220 1.396 0.284 1.00 0.00 C ATOM 0 HA PRO A 28 17.426 -0.515 -2.345 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.338 2.032 -2.918 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.685 1.755 -2.405 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.870 3.042 -0.942 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.154 3.052 -0.586 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.246 1.429 0.651 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.570 1.591 1.137 1.00 0.00 H new ATOM 461 N ASN A 29 20.454 -0.050 -1.347 1.00 0.00 N ATOM 462 CA ASN A 29 21.867 -0.387 -1.711 1.00 0.00 C ATOM 463 C ASN A 29 22.077 -1.907 -1.679 1.00 0.00 C ATOM 464 O ASN A 29 22.793 -2.452 -2.497 1.00 0.00 O ATOM 465 CB ASN A 29 22.736 0.295 -0.649 1.00 0.00 C ATOM 466 CG ASN A 29 23.099 1.709 -1.113 1.00 0.00 C ATOM 467 OD1 ASN A 29 22.309 2.622 -0.986 1.00 0.00 O ATOM 468 ND2 ASN A 29 24.268 1.929 -1.651 1.00 0.00 N ATOM 0 H ASN A 29 20.317 0.260 -0.385 1.00 0.00 H new ATOM 0 HA ASN A 29 22.119 -0.050 -2.717 1.00 0.00 H new ATOM 0 HB2 ASN A 29 22.201 0.339 0.300 1.00 0.00 H new ATOM 0 HB3 ASN A 29 23.642 -0.286 -0.478 1.00 0.00 H new ATOM 0 HD21 ASN A 29 24.517 2.867 -1.964 1.00 0.00 H new ATOM 0 HD22 ASN A 29 24.932 1.163 -1.758 1.00 0.00 H new ATOM 475 N ARG A 30 21.455 -2.590 -0.738 1.00 0.00 N ATOM 476 CA ARG A 30 21.603 -4.081 -0.633 1.00 0.00 C ATOM 477 C ARG A 30 23.076 -4.472 -0.390 1.00 0.00 C ATOM 478 O ARG A 30 23.462 -5.558 -0.798 1.00 0.00 O ATOM 479 CB ARG A 30 21.091 -4.635 -1.972 1.00 0.00 C ATOM 480 CG ARG A 30 20.071 -5.751 -1.715 1.00 0.00 C ATOM 481 CD ARG A 30 20.775 -7.113 -1.748 1.00 0.00 C ATOM 482 NE ARG A 30 20.977 -7.488 -0.317 1.00 0.00 N ATOM 483 CZ ARG A 30 21.772 -8.477 -0.008 1.00 0.00 C ATOM 484 NH1 ARG A 30 23.061 -8.277 0.068 1.00 0.00 N ATOM 485 NH2 ARG A 30 21.275 -9.664 0.226 1.00 0.00 N ATOM 486 OXT ARG A 30 23.789 -3.684 0.211 1.00 0.00 O ATOM 0 H ARG A 30 20.847 -2.172 -0.034 1.00 0.00 H new ATOM 0 HA ARG A 30 21.042 -4.488 0.208 1.00 0.00 H new ATOM 0 HB2 ARG A 30 20.632 -3.837 -2.555 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.925 -5.020 -2.560 1.00 0.00 H new ATOM 0 HG2 ARG A 30 19.591 -5.602 -0.748 1.00 0.00 H new ATOM 0 HG3 ARG A 30 19.285 -5.719 -2.469 1.00 0.00 H new ATOM 0 HD2 ARG A 30 20.170 -7.856 -2.267 1.00 0.00 H new ATOM 0 HD3 ARG A 30 21.726 -7.051 -2.276 1.00 0.00 H new ATOM 0 HE ARG A 30 20.494 -6.972 0.419 1.00 0.00 H new ATOM 0 HH11 ARG A 30 23.445 -7.350 -0.114 1.00 0.00 H new ATOM 0 HH12 ARG A 30 23.683 -9.048 0.309 1.00 0.00 H new ATOM 0 HH21 ARG A 30 20.268 -9.816 0.167 1.00 0.00 H new ATOM 0 HH22 ARG A 30 21.894 -10.438 0.467 1.00 0.00 H new TER 500 ARG A 30