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= -0.0253 X(o=-0.025,f=-0.2) USER MOD Single : A 1 HIS N :NH3+ 131:sc= 0.0172 (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= -0.883 X(o=-0.88,f=-1) 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 -18.547 9.522 1.480 1.00 0.00 N ATOM 2 CA HIS A 1 -17.554 10.339 2.243 1.00 0.00 C ATOM 3 C HIS A 1 -17.644 10.023 3.743 1.00 0.00 C ATOM 4 O HIS A 1 -18.297 9.078 4.143 1.00 0.00 O ATOM 5 CB HIS A 1 -17.939 11.797 1.971 1.00 0.00 C ATOM 6 CG HIS A 1 -17.072 12.345 0.870 1.00 0.00 C ATOM 7 ND1 HIS A 1 -15.694 12.450 0.995 1.00 0.00 N ATOM 8 CD2 HIS A 1 -17.372 12.819 -0.383 1.00 0.00 C ATOM 9 CE1 HIS A 1 -15.222 12.967 -0.154 1.00 0.00 C ATOM 10 NE2 HIS A 1 -16.203 13.210 -1.028 1.00 0.00 N ATOM 0 H1 HIS A 1 -19.083 10.139 0.837 1.00 0.00 H new ATOM 0 H2 HIS A 1 -18.048 8.796 0.927 1.00 0.00 H new ATOM 0 H3 HIS A 1 -19.202 9.062 2.144 1.00 0.00 H new ATOM 0 HA HIS A 1 -16.529 10.129 1.939 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -18.990 11.861 1.688 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -17.816 12.392 2.876 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -18.365 12.879 -0.804 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -14.177 13.162 -0.346 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -16.114 13.599 -1.967 1.00 0.00 H new ATOM 17 N SER A 2 -16.983 10.807 4.570 1.00 0.00 N ATOM 18 CA SER A 2 -17.011 10.564 6.048 1.00 0.00 C ATOM 19 C SER A 2 -16.440 9.176 6.362 1.00 0.00 C ATOM 20 O SER A 2 -17.165 8.250 6.676 1.00 0.00 O ATOM 21 CB SER A 2 -18.486 10.660 6.454 1.00 0.00 C ATOM 22 OG SER A 2 -18.578 11.240 7.748 1.00 0.00 O ATOM 0 H SER A 2 -16.423 11.608 4.279 1.00 0.00 H new ATOM 0 HA SER A 2 -16.405 11.286 6.596 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.036 11.264 5.732 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.941 9.669 6.453 1.00 0.00 H new ATOM 0 HG SER A 2 -19.520 11.305 8.011 1.00 0.00 H new ATOM 28 N VAL A 3 -15.137 9.030 6.265 1.00 0.00 N ATOM 29 CA VAL A 3 -14.484 7.707 6.537 1.00 0.00 C ATOM 30 C VAL A 3 -15.073 6.634 5.610 1.00 0.00 C ATOM 31 O VAL A 3 -15.767 5.730 6.040 1.00 0.00 O ATOM 32 CB VAL A 3 -14.774 7.388 8.011 1.00 0.00 C ATOM 33 CG1 VAL A 3 -14.024 6.116 8.419 1.00 0.00 C ATOM 34 CG2 VAL A 3 -14.313 8.552 8.894 1.00 0.00 C ATOM 0 H VAL A 3 -14.493 9.778 6.007 1.00 0.00 H new ATOM 0 HA VAL A 3 -13.410 7.733 6.351 1.00 0.00 H new ATOM 0 HB VAL A 3 -15.846 7.238 8.139 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -14.231 5.891 9.465 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -14.354 5.284 7.797 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -12.953 6.267 8.285 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -14.521 8.321 9.939 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -13.242 8.706 8.763 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.848 9.458 8.610 1.00 0.00 H new ATOM 44 N SER A 4 -14.802 6.737 4.334 1.00 0.00 N ATOM 45 CA SER A 4 -15.342 5.736 3.365 1.00 0.00 C ATOM 46 C SER A 4 -14.273 5.345 2.342 1.00 0.00 C ATOM 47 O SER A 4 -13.852 4.205 2.276 1.00 0.00 O ATOM 48 CB SER A 4 -16.521 6.438 2.687 1.00 0.00 C ATOM 49 OG SER A 4 -17.362 5.465 2.083 1.00 0.00 O ATOM 0 H SER A 4 -14.229 7.473 3.921 1.00 0.00 H new ATOM 0 HA SER A 4 -15.649 4.812 3.855 1.00 0.00 H new ATOM 0 HB2 SER A 4 -17.084 7.018 3.419 1.00 0.00 H new ATOM 0 HB3 SER A 4 -16.158 7.139 1.935 1.00 0.00 H new ATOM 0 HG SER A 4 -18.119 5.911 1.649 1.00 0.00 H new ATOM 55 N HIS A 5 -13.834 6.282 1.549 1.00 0.00 N ATOM 56 CA HIS A 5 -12.788 5.977 0.523 1.00 0.00 C ATOM 57 C HIS A 5 -11.496 6.752 0.820 1.00 0.00 C ATOM 58 O HIS A 5 -10.788 7.159 -0.082 1.00 0.00 O ATOM 59 CB HIS A 5 -13.398 6.425 -0.811 1.00 0.00 C ATOM 60 CG HIS A 5 -13.597 5.228 -1.699 1.00 0.00 C ATOM 61 ND1 HIS A 5 -13.036 5.147 -2.964 1.00 0.00 N ATOM 62 CD2 HIS A 5 -14.287 4.055 -1.518 1.00 0.00 C ATOM 63 CE1 HIS A 5 -13.394 3.960 -3.489 1.00 0.00 C ATOM 64 NE2 HIS A 5 -14.158 3.256 -2.650 1.00 0.00 N ATOM 0 H HIS A 5 -14.153 7.251 1.564 1.00 0.00 H new ATOM 0 HA HIS A 5 -12.519 4.921 0.513 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -14.351 6.925 -0.638 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -12.743 7.148 -1.298 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -14.845 3.792 -0.632 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -13.099 3.618 -4.470 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -14.560 2.332 -2.805 1.00 0.00 H new ATOM 72 N ALA A 6 -11.186 6.951 2.080 1.00 0.00 N ATOM 73 CA ALA A 6 -9.939 7.693 2.453 1.00 0.00 C ATOM 74 C ALA A 6 -9.774 7.713 3.981 1.00 0.00 C ATOM 75 O ALA A 6 -9.531 8.751 4.569 1.00 0.00 O ATOM 76 CB ALA A 6 -10.141 9.117 1.918 1.00 0.00 C ATOM 0 H ALA A 6 -11.746 6.630 2.870 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.045 7.228 2.039 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.266 9.722 2.154 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -10.278 9.084 0.837 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -11.023 9.558 2.382 1.00 0.00 H new ATOM 82 N ARG A 7 -9.903 6.575 4.629 1.00 0.00 N ATOM 83 CA ARG A 7 -9.754 6.535 6.122 1.00 0.00 C ATOM 84 C ARG A 7 -9.783 5.086 6.653 1.00 0.00 C ATOM 85 O ARG A 7 -8.854 4.671 7.319 1.00 0.00 O ATOM 86 CB ARG A 7 -10.943 7.333 6.676 1.00 0.00 C ATOM 87 CG ARG A 7 -10.439 8.578 7.416 1.00 0.00 C ATOM 88 CD ARG A 7 -9.767 8.167 8.732 1.00 0.00 C ATOM 89 NE ARG A 7 -10.889 7.828 9.656 1.00 0.00 N ATOM 90 CZ ARG A 7 -10.786 6.803 10.458 1.00 0.00 C ATOM 91 NH1 ARG A 7 -10.916 5.589 9.988 1.00 0.00 N ATOM 92 NH2 ARG A 7 -10.556 6.993 11.730 1.00 0.00 N ATOM 0 H ARG A 7 -10.104 5.677 4.190 1.00 0.00 H new ATOM 0 HA ARG A 7 -8.798 6.956 6.433 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -11.605 7.627 5.862 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -11.527 6.709 7.353 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -9.731 9.122 6.790 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -11.270 9.253 7.618 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.105 7.313 8.586 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -9.158 8.977 9.133 1.00 0.00 H new ATOM 0 HE ARG A 7 -11.736 8.397 9.661 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -11.098 5.443 8.995 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.836 4.788 10.615 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.457 7.941 12.094 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.475 6.194 12.359 1.00 0.00 H new ATOM 106 N PRO A 8 -10.853 4.362 6.365 1.00 0.00 N ATOM 107 CA PRO A 8 -10.971 2.963 6.854 1.00 0.00 C ATOM 108 C PRO A 8 -10.071 2.009 6.044 1.00 0.00 C ATOM 109 O PRO A 8 -8.962 1.713 6.448 1.00 0.00 O ATOM 110 CB PRO A 8 -12.454 2.640 6.671 1.00 0.00 C ATOM 111 CG PRO A 8 -12.933 3.558 5.588 1.00 0.00 C ATOM 112 CD PRO A 8 -12.030 4.768 5.578 1.00 0.00 C ATOM 0 HA PRO A 8 -10.645 2.845 7.888 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -12.597 1.596 6.392 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -13.008 2.801 7.596 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -12.908 3.055 4.622 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -13.967 3.854 5.767 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -11.750 5.045 4.562 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.523 5.634 6.020 1.00 0.00 H new ATOM 120 N ARG A 9 -10.535 1.520 4.916 1.00 0.00 N ATOM 121 CA ARG A 9 -9.697 0.584 4.101 1.00 0.00 C ATOM 122 C ARG A 9 -9.772 0.959 2.616 1.00 0.00 C ATOM 123 O ARG A 9 -8.779 1.292 2.015 1.00 0.00 O ATOM 124 CB ARG A 9 -10.297 -0.807 4.338 1.00 0.00 C ATOM 125 CG ARG A 9 -10.104 -1.211 5.804 1.00 0.00 C ATOM 126 CD ARG A 9 -9.766 -2.704 5.891 1.00 0.00 C ATOM 127 NE ARG A 9 -8.309 -2.757 6.208 1.00 0.00 N ATOM 128 CZ ARG A 9 -7.886 -2.458 7.409 1.00 0.00 C ATOM 129 NH1 ARG A 9 -8.020 -3.320 8.381 1.00 0.00 N ATOM 130 NH2 ARG A 9 -7.335 -1.294 7.633 1.00 0.00 N ATOM 0 H ARG A 9 -11.455 1.729 4.527 1.00 0.00 H new ATOM 0 HA ARG A 9 -8.645 0.624 4.385 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.358 -0.803 4.089 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.819 -1.536 3.684 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.304 -0.621 6.251 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.011 -1.000 6.371 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -10.355 -3.197 6.664 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.983 -3.212 4.952 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.641 -3.027 5.486 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.454 -4.226 8.203 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.690 -3.088 9.318 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.236 -0.622 6.872 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.004 -1.058 8.569 1.00 0.00 H new ATOM 144 N TRP A 10 -10.941 0.905 2.020 1.00 0.00 N ATOM 145 CA TRP A 10 -11.074 1.257 0.564 1.00 0.00 C ATOM 146 C TRP A 10 -10.200 2.470 0.208 1.00 0.00 C ATOM 147 O TRP A 10 -10.137 3.435 0.948 1.00 0.00 O ATOM 148 CB TRP A 10 -12.556 1.585 0.361 1.00 0.00 C ATOM 149 CG TRP A 10 -13.229 0.445 -0.333 1.00 0.00 C ATOM 150 CD1 TRP A 10 -14.060 -0.443 0.258 1.00 0.00 C ATOM 151 CD2 TRP A 10 -13.141 0.054 -1.735 1.00 0.00 C ATOM 152 NE1 TRP A 10 -14.489 -1.354 -0.690 1.00 0.00 N ATOM 153 CE2 TRP A 10 -13.951 -1.089 -1.934 1.00 0.00 C ATOM 154 CE3 TRP A 10 -12.447 0.576 -2.841 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -14.066 -1.695 -3.185 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -12.561 -0.031 -4.104 1.00 0.00 C ATOM 157 CH2 TRP A 10 -13.369 -1.164 -4.275 1.00 0.00 C ATOM 0 H TRP A 10 -11.811 0.632 2.478 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.744 0.440 -0.077 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -13.033 1.771 1.323 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -12.660 2.496 -0.228 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -14.343 -0.441 1.300 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -15.125 -2.127 -0.494 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -11.822 1.449 -2.719 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -14.689 -2.568 -3.311 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -12.023 0.378 -4.947 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.453 -1.626 -5.247 1.00 0.00 H new ATOM 168 N PHE A 11 -9.516 2.396 -0.918 1.00 0.00 N ATOM 169 CA PHE A 11 -8.603 3.502 -1.380 1.00 0.00 C ATOM 170 C PHE A 11 -7.234 3.423 -0.676 1.00 0.00 C ATOM 171 O PHE A 11 -6.301 4.102 -1.063 1.00 0.00 O ATOM 172 CB PHE A 11 -9.311 4.826 -1.061 1.00 0.00 C ATOM 173 CG PHE A 11 -8.961 5.849 -2.117 1.00 0.00 C ATOM 174 CD1 PHE A 11 -9.658 5.867 -3.332 1.00 0.00 C ATOM 175 CD2 PHE A 11 -7.940 6.778 -1.882 1.00 0.00 C ATOM 176 CE1 PHE A 11 -9.334 6.813 -4.311 1.00 0.00 C ATOM 177 CE2 PHE A 11 -7.616 7.725 -2.863 1.00 0.00 C ATOM 178 CZ PHE A 11 -8.312 7.741 -4.076 1.00 0.00 C ATOM 0 H PHE A 11 -9.554 1.596 -1.550 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.406 3.417 -2.449 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.390 4.675 -1.028 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.009 5.185 -0.077 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -10.446 5.151 -3.513 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.403 6.765 -0.945 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -9.872 6.827 -5.247 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -6.829 8.442 -2.682 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.061 8.470 -4.832 1.00 0.00 H new ATOM 188 N TRP A 12 -7.094 2.594 0.337 1.00 0.00 N ATOM 189 CA TRP A 12 -5.775 2.470 1.038 1.00 0.00 C ATOM 190 C TRP A 12 -4.895 1.398 0.369 1.00 0.00 C ATOM 191 O TRP A 12 -3.886 0.984 0.908 1.00 0.00 O ATOM 192 CB TRP A 12 -6.127 2.109 2.494 1.00 0.00 C ATOM 193 CG TRP A 12 -6.167 0.616 2.742 1.00 0.00 C ATOM 194 CD1 TRP A 12 -5.766 0.037 3.896 1.00 0.00 C ATOM 195 CD2 TRP A 12 -6.633 -0.482 1.883 1.00 0.00 C ATOM 196 NE1 TRP A 12 -5.934 -1.330 3.802 1.00 0.00 N ATOM 197 CE2 TRP A 12 -6.463 -1.700 2.585 1.00 0.00 C ATOM 198 CE3 TRP A 12 -7.171 -0.544 0.582 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -6.813 -2.927 2.020 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -7.524 -1.778 0.013 1.00 0.00 C ATOM 201 CH2 TRP A 12 -7.344 -2.967 0.731 1.00 0.00 C ATOM 0 H TRP A 12 -7.836 2.000 0.706 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.192 3.390 0.992 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.395 2.563 3.162 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.097 2.539 2.745 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -5.376 0.561 4.756 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -5.695 -1.987 4.545 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.313 0.366 0.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -6.673 -3.841 2.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.937 -1.811 -0.984 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.616 -3.913 0.287 1.00 0.00 H new ATOM 212 N PHE A 13 -5.272 0.963 -0.806 1.00 0.00 N ATOM 213 CA PHE A 13 -4.476 -0.068 -1.532 1.00 0.00 C ATOM 214 C PHE A 13 -3.193 0.566 -2.072 1.00 0.00 C ATOM 215 O PHE A 13 -2.122 -0.007 -1.982 1.00 0.00 O ATOM 216 CB PHE A 13 -5.402 -0.552 -2.663 1.00 0.00 C ATOM 217 CG PHE A 13 -4.588 -0.993 -3.859 1.00 0.00 C ATOM 218 CD1 PHE A 13 -3.906 -2.215 -3.832 1.00 0.00 C ATOM 219 CD2 PHE A 13 -4.516 -0.176 -4.994 1.00 0.00 C ATOM 220 CE1 PHE A 13 -3.152 -2.621 -4.939 1.00 0.00 C ATOM 221 CE2 PHE A 13 -3.762 -0.582 -6.101 1.00 0.00 C ATOM 222 CZ PHE A 13 -3.079 -1.803 -6.075 1.00 0.00 C ATOM 0 H PHE A 13 -6.107 1.283 -1.297 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.164 -0.900 -0.901 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.017 -1.379 -2.309 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.082 0.249 -2.953 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.962 -2.845 -2.956 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.042 0.767 -5.015 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.627 -3.564 -4.918 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.707 0.048 -6.977 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.496 -2.115 -6.929 1.00 0.00 H new ATOM 232 N SER A 14 -3.295 1.752 -2.604 1.00 0.00 N ATOM 233 CA SER A 14 -2.081 2.452 -3.126 1.00 0.00 C ATOM 234 C SER A 14 -1.135 2.749 -1.962 1.00 0.00 C ATOM 235 O SER A 14 0.073 2.718 -2.103 1.00 0.00 O ATOM 236 CB SER A 14 -2.589 3.749 -3.761 1.00 0.00 C ATOM 237 OG SER A 14 -2.214 3.775 -5.132 1.00 0.00 O ATOM 0 H SER A 14 -4.168 2.271 -2.701 1.00 0.00 H new ATOM 0 HA SER A 14 -1.532 1.853 -3.853 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.673 3.814 -3.667 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.171 4.611 -3.241 1.00 0.00 H new ATOM 0 HG SER A 14 -2.538 4.603 -5.544 1.00 0.00 H new ATOM 243 N LEU A 15 -1.688 3.009 -0.807 1.00 0.00 N ATOM 244 CA LEU A 15 -0.849 3.282 0.398 1.00 0.00 C ATOM 245 C LEU A 15 -0.083 2.011 0.781 1.00 0.00 C ATOM 246 O LEU A 15 1.080 2.062 1.131 1.00 0.00 O ATOM 247 CB LEU A 15 -1.844 3.668 1.496 1.00 0.00 C ATOM 248 CG LEU A 15 -1.100 4.336 2.653 1.00 0.00 C ATOM 249 CD1 LEU A 15 -0.819 5.798 2.303 1.00 0.00 C ATOM 250 CD2 LEU A 15 -1.962 4.269 3.914 1.00 0.00 C ATOM 0 H LEU A 15 -2.694 3.044 -0.645 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.113 4.068 0.232 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.598 4.346 1.095 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.370 2.782 1.852 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.157 3.819 2.828 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.289 6.274 3.128 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.207 5.845 1.402 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.761 6.318 2.129 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.435 4.744 4.741 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.904 4.788 3.739 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.162 3.227 4.163 1.00 0.00 H new ATOM 262 N LEU A 16 -0.728 0.870 0.694 1.00 0.00 N ATOM 263 CA LEU A 16 -0.040 -0.417 1.028 1.00 0.00 C ATOM 264 C LEU A 16 1.088 -0.663 0.026 1.00 0.00 C ATOM 265 O LEU A 16 2.166 -1.102 0.380 1.00 0.00 O ATOM 266 CB LEU A 16 -1.125 -1.495 0.915 1.00 0.00 C ATOM 267 CG LEU A 16 -0.674 -2.764 1.646 1.00 0.00 C ATOM 268 CD1 LEU A 16 -1.876 -3.406 2.344 1.00 0.00 C ATOM 269 CD2 LEU A 16 -0.084 -3.755 0.638 1.00 0.00 C ATOM 0 H LEU A 16 -1.702 0.776 0.406 1.00 0.00 H new ATOM 0 HA LEU A 16 0.408 -0.413 2.022 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.059 -1.130 1.343 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.321 -1.718 -0.134 1.00 0.00 H new ATOM 0 HG LEU A 16 0.083 -2.504 2.386 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.555 -4.309 2.864 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.297 -2.703 3.063 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.632 -3.664 1.603 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.236 -4.657 1.159 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.840 -4.014 -0.103 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.772 -3.301 0.140 1.00 0.00 H new ATOM 281 N LEU A 17 0.848 -0.347 -1.217 1.00 0.00 N ATOM 282 CA LEU A 17 1.903 -0.518 -2.261 1.00 0.00 C ATOM 283 C LEU A 17 3.063 0.435 -1.960 1.00 0.00 C ATOM 284 O LEU A 17 4.216 0.143 -2.224 1.00 0.00 O ATOM 285 CB LEU A 17 1.223 -0.150 -3.584 1.00 0.00 C ATOM 286 CG LEU A 17 1.815 -0.990 -4.718 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.019 -2.288 -4.865 1.00 0.00 C ATOM 288 CD2 LEU A 17 1.743 -0.199 -6.028 1.00 0.00 C ATOM 0 H LEU A 17 -0.038 0.025 -1.558 1.00 0.00 H new ATOM 0 HA LEU A 17 2.309 -1.529 -2.294 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.149 -0.323 -3.513 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.362 0.911 -3.793 1.00 0.00 H new ATOM 0 HG LEU A 17 2.854 -1.226 -4.489 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.442 -2.885 -5.673 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.068 -2.852 -3.934 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.021 -2.053 -5.093 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.164 -0.796 -6.837 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.703 0.036 -6.254 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.310 0.726 -5.926 1.00 0.00 H new ATOM 300 N LEU A 18 2.752 1.566 -1.383 1.00 0.00 N ATOM 301 CA LEU A 18 3.806 2.559 -1.020 1.00 0.00 C ATOM 302 C LEU A 18 4.623 2.039 0.169 1.00 0.00 C ATOM 303 O LEU A 18 5.806 2.300 0.282 1.00 0.00 O ATOM 304 CB LEU A 18 3.039 3.836 -0.642 1.00 0.00 C ATOM 305 CG LEU A 18 3.731 5.069 -1.238 1.00 0.00 C ATOM 306 CD1 LEU A 18 5.170 5.161 -0.721 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.740 4.966 -2.767 1.00 0.00 C ATOM 0 H LEU A 18 1.801 1.847 -1.145 1.00 0.00 H new ATOM 0 HA LEU A 18 4.509 2.740 -1.833 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.014 3.774 -1.007 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.986 3.929 0.443 1.00 0.00 H new ATOM 0 HG LEU A 18 3.185 5.964 -0.938 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.655 6.039 -1.148 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.162 5.244 0.366 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.719 4.265 -1.012 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.232 5.843 -3.188 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.279 4.068 -3.068 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.715 4.914 -3.134 1.00 0.00 H new ATOM 319 N ALA A 19 3.995 1.292 1.043 1.00 0.00 N ATOM 320 CA ALA A 19 4.720 0.729 2.227 1.00 0.00 C ATOM 321 C ALA A 19 5.889 -0.149 1.758 1.00 0.00 C ATOM 322 O ALA A 19 6.963 -0.122 2.328 1.00 0.00 O ATOM 323 CB ALA A 19 3.682 -0.108 2.977 1.00 0.00 C ATOM 0 H ALA A 19 3.007 1.046 0.988 1.00 0.00 H new ATOM 0 HA ALA A 19 5.141 1.509 2.862 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.142 -0.553 3.859 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.853 0.530 3.283 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.311 -0.898 2.324 1.00 0.00 H new ATOM 329 N ALA A 20 5.686 -0.917 0.710 1.00 0.00 N ATOM 330 CA ALA A 20 6.786 -1.784 0.187 1.00 0.00 C ATOM 331 C ALA A 20 7.940 -0.907 -0.316 1.00 0.00 C ATOM 332 O ALA A 20 9.098 -1.204 -0.092 1.00 0.00 O ATOM 333 CB ALA A 20 6.166 -2.574 -0.969 1.00 0.00 C ATOM 0 H ALA A 20 4.806 -0.978 0.197 1.00 0.00 H new ATOM 0 HA ALA A 20 7.191 -2.447 0.951 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.917 -3.234 -1.403 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.332 -3.169 -0.597 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.807 -1.882 -1.731 1.00 0.00 H new ATOM 339 N GLY A 21 7.624 0.183 -0.981 1.00 0.00 N ATOM 340 CA GLY A 21 8.690 1.099 -1.488 1.00 0.00 C ATOM 341 C GLY A 21 9.464 1.685 -0.303 1.00 0.00 C ATOM 342 O GLY A 21 10.666 1.858 -0.367 1.00 0.00 O ATOM 0 H GLY A 21 6.670 0.475 -1.193 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.368 0.556 -2.147 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.246 1.900 -2.078 1.00 0.00 H new ATOM 346 N VAL A 22 8.785 1.978 0.783 1.00 0.00 N ATOM 347 CA VAL A 22 9.482 2.538 1.985 1.00 0.00 C ATOM 348 C VAL A 22 10.509 1.521 2.503 1.00 0.00 C ATOM 349 O VAL A 22 11.610 1.879 2.880 1.00 0.00 O ATOM 350 CB VAL A 22 8.378 2.778 3.027 1.00 0.00 C ATOM 351 CG1 VAL A 22 8.990 3.338 4.315 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.359 3.784 2.479 1.00 0.00 C ATOM 0 H VAL A 22 7.778 1.853 0.888 1.00 0.00 H new ATOM 0 HA VAL A 22 10.021 3.459 1.762 1.00 0.00 H new ATOM 0 HB VAL A 22 7.882 1.831 3.240 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.202 3.506 5.049 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.712 2.626 4.714 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.492 4.281 4.099 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.578 3.951 3.221 1.00 0.00 H new ATOM 0 HG22 VAL A 22 7.860 4.727 2.260 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.913 3.390 1.566 1.00 0.00 H new ATOM 362 N GLY A 23 10.160 0.254 2.506 1.00 0.00 N ATOM 363 CA GLY A 23 11.114 -0.793 2.978 1.00 0.00 C ATOM 364 C GLY A 23 12.336 -0.813 2.054 1.00 0.00 C ATOM 365 O GLY A 23 13.464 -0.848 2.505 1.00 0.00 O ATOM 0 H GLY A 23 9.252 -0.097 2.200 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.421 -0.587 4.003 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.629 -1.769 2.981 1.00 0.00 H new ATOM 369 N ILE A 24 12.118 -0.772 0.759 1.00 0.00 N ATOM 370 CA ILE A 24 13.267 -0.768 -0.202 1.00 0.00 C ATOM 371 C ILE A 24 14.030 0.559 -0.089 1.00 0.00 C ATOM 372 O ILE A 24 15.233 0.601 -0.257 1.00 0.00 O ATOM 373 CB ILE A 24 12.641 -0.916 -1.595 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.922 -2.267 -1.699 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.735 -0.845 -2.665 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.723 -2.136 -2.640 1.00 0.00 C ATOM 0 H ILE A 24 11.194 -0.741 0.327 1.00 0.00 H new ATOM 0 HA ILE A 24 13.977 -1.570 -0.000 1.00 0.00 H new ATOM 0 HB ILE A 24 11.926 -0.108 -1.750 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.608 -3.028 -2.071 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.590 -2.591 -0.713 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.286 -0.951 -3.652 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.246 0.116 -2.600 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.453 -1.649 -2.505 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.212 -3.096 -2.714 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.034 -1.387 -2.249 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.068 -1.831 -3.628 1.00 0.00 H new ATOM 388 N TYR A 25 13.341 1.638 0.214 1.00 0.00 N ATOM 389 CA TYR A 25 14.036 2.957 0.361 1.00 0.00 C ATOM 390 C TYR A 25 15.062 2.883 1.501 1.00 0.00 C ATOM 391 O TYR A 25 16.008 3.646 1.545 1.00 0.00 O ATOM 392 CB TYR A 25 12.937 3.970 0.689 1.00 0.00 C ATOM 393 CG TYR A 25 13.539 5.354 0.735 1.00 0.00 C ATOM 394 CD1 TYR A 25 13.694 6.090 -0.446 1.00 0.00 C ATOM 395 CD2 TYR A 25 13.950 5.897 1.958 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.259 7.370 -0.402 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.515 7.174 2.002 1.00 0.00 C ATOM 398 CZ TYR A 25 14.669 7.911 0.822 1.00 0.00 C ATOM 399 OH TYR A 25 15.227 9.170 0.864 1.00 0.00 O ATOM 0 H TYR A 25 12.332 1.660 0.365 1.00 0.00 H new ATOM 0 HA TYR A 25 14.577 3.238 -0.543 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.149 3.927 -0.063 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.476 3.728 1.647 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.378 5.671 -1.390 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.830 5.328 2.868 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.378 7.940 -1.312 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.833 7.592 2.946 1.00 0.00 H new ATOM 0 HH TYR A 25 15.456 9.396 1.790 1.00 0.00 H new ATOM 409 N LEU A 26 14.888 1.956 2.414 1.00 0.00 N ATOM 410 CA LEU A 26 15.863 1.807 3.534 1.00 0.00 C ATOM 411 C LEU A 26 17.068 0.982 3.058 1.00 0.00 C ATOM 412 O LEU A 26 18.156 1.098 3.587 1.00 0.00 O ATOM 413 CB LEU A 26 15.101 1.062 4.638 1.00 0.00 C ATOM 414 CG LEU A 26 14.675 2.039 5.744 1.00 0.00 C ATOM 415 CD1 LEU A 26 15.909 2.728 6.334 1.00 0.00 C ATOM 416 CD2 LEU A 26 13.729 3.096 5.165 1.00 0.00 C ATOM 0 H LEU A 26 14.110 1.296 2.429 1.00 0.00 H new ATOM 0 HA LEU A 26 16.243 2.765 3.888 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.222 0.573 4.217 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.731 0.278 5.059 1.00 0.00 H new ATOM 0 HG LEU A 26 14.162 1.484 6.529 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.600 3.420 7.118 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.578 1.978 6.755 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.429 3.278 5.549 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.429 3.787 5.953 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.239 3.646 4.374 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.845 2.608 4.755 1.00 0.00 H new ATOM 428 N LEU A 27 16.878 0.151 2.054 1.00 0.00 N ATOM 429 CA LEU A 27 18.007 -0.681 1.533 1.00 0.00 C ATOM 430 C LEU A 27 18.170 -0.525 0.002 1.00 0.00 C ATOM 431 O LEU A 27 18.283 -1.515 -0.700 1.00 0.00 O ATOM 432 CB LEU A 27 17.603 -2.116 1.882 1.00 0.00 C ATOM 433 CG LEU A 27 18.834 -3.028 1.814 1.00 0.00 C ATOM 434 CD1 LEU A 27 19.220 -3.477 3.225 1.00 0.00 C ATOM 435 CD2 LEU A 27 18.513 -4.257 0.960 1.00 0.00 C ATOM 0 H LEU A 27 15.987 0.016 1.575 1.00 0.00 H new ATOM 0 HA LEU A 27 18.963 -0.387 1.966 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.168 -2.149 2.881 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.838 -2.468 1.189 1.00 0.00 H new ATOM 0 HG LEU A 27 19.664 -2.480 1.368 1.00 0.00 H new ATOM 0 HD11 LEU A 27 20.095 -4.125 3.174 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.451 -2.603 3.835 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.390 -4.023 3.673 1.00 0.00 H new ATOM 0 HD21 LEU A 27 19.388 -4.905 0.912 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.681 -4.803 1.406 1.00 0.00 H new ATOM 0 HD23 LEU A 27 18.241 -3.940 -0.047 1.00 0.00 H new ATOM 447 N PRO A 28 18.184 0.702 -0.483 1.00 0.00 N ATOM 448 CA PRO A 28 18.342 0.938 -1.934 1.00 0.00 C ATOM 449 C PRO A 28 19.827 1.084 -2.306 1.00 0.00 C ATOM 450 O PRO A 28 20.204 0.913 -3.449 1.00 0.00 O ATOM 451 CB PRO A 28 17.595 2.252 -2.151 1.00 0.00 C ATOM 452 CG PRO A 28 17.609 2.958 -0.824 1.00 0.00 C ATOM 453 CD PRO A 28 18.056 1.973 0.237 1.00 0.00 C ATOM 0 HA PRO A 28 17.962 0.121 -2.547 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.080 2.855 -2.919 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.574 2.070 -2.486 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.284 3.813 -0.856 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.617 3.344 -0.589 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.003 2.274 0.686 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.329 1.901 1.046 1.00 0.00 H new ATOM 461 N ASN A 29 20.666 1.408 -1.351 1.00 0.00 N ATOM 462 CA ASN A 29 22.122 1.574 -1.649 1.00 0.00 C ATOM 463 C ASN A 29 22.896 0.320 -1.230 1.00 0.00 C ATOM 464 O ASN A 29 23.807 -0.110 -1.912 1.00 0.00 O ATOM 465 CB ASN A 29 22.572 2.785 -0.818 1.00 0.00 C ATOM 466 CG ASN A 29 21.527 3.905 -0.912 1.00 0.00 C ATOM 467 OD1 ASN A 29 20.946 4.296 0.081 1.00 0.00 O ATOM 468 ND2 ASN A 29 21.261 4.440 -2.073 1.00 0.00 N ATOM 0 H ASN A 29 20.404 1.565 -0.378 1.00 0.00 H new ATOM 0 HA ASN A 29 22.306 1.722 -2.713 1.00 0.00 H new ATOM 0 HB2 ASN A 29 22.709 2.491 0.223 1.00 0.00 H new ATOM 0 HB3 ASN A 29 23.536 3.145 -1.178 1.00 0.00 H new ATOM 0 HD21 ASN A 29 20.567 5.184 -2.145 1.00 0.00 H new ATOM 0 HD22 ASN A 29 21.747 4.114 -2.908 1.00 0.00 H new ATOM 475 N ARG A 30 22.537 -0.268 -0.115 1.00 0.00 N ATOM 476 CA ARG A 30 23.242 -1.497 0.357 1.00 0.00 C ATOM 477 C ARG A 30 22.322 -2.309 1.279 1.00 0.00 C ATOM 478 O ARG A 30 22.142 -3.485 1.014 1.00 0.00 O ATOM 479 CB ARG A 30 24.468 -0.987 1.126 1.00 0.00 C ATOM 480 CG ARG A 30 25.746 -1.530 0.479 1.00 0.00 C ATOM 481 CD ARG A 30 26.506 -0.385 -0.198 1.00 0.00 C ATOM 482 NE ARG A 30 27.878 -0.918 -0.432 1.00 0.00 N ATOM 483 CZ ARG A 30 28.276 -1.193 -1.647 1.00 0.00 C ATOM 484 NH1 ARG A 30 28.055 -2.377 -2.154 1.00 0.00 N ATOM 485 NH2 ARG A 30 28.897 -0.283 -2.351 1.00 0.00 N ATOM 486 OXT ARG A 30 21.810 -1.737 2.229 1.00 0.00 O ATOM 0 H ARG A 30 21.782 0.054 0.490 1.00 0.00 H new ATOM 0 HA ARG A 30 23.527 -2.153 -0.466 1.00 0.00 H new ATOM 0 HB2 ARG A 30 24.483 0.103 1.124 1.00 0.00 H new ATOM 0 HB3 ARG A 30 24.413 -1.303 2.168 1.00 0.00 H new ATOM 0 HG2 ARG A 30 26.376 -2.002 1.234 1.00 0.00 H new ATOM 0 HG3 ARG A 30 25.497 -2.298 -0.254 1.00 0.00 H new ATOM 0 HD2 ARG A 30 26.030 -0.095 -1.135 1.00 0.00 H new ATOM 0 HD3 ARG A 30 26.530 0.502 0.435 1.00 0.00 H new ATOM 0 HE ARG A 30 28.507 -1.068 0.356 1.00 0.00 H new ATOM 0 HH11 ARG A 30 27.572 -3.086 -1.602 1.00 0.00 H new ATOM 0 HH12 ARG A 30 28.365 -2.592 -3.102 1.00 0.00 H new ATOM 0 HH21 ARG A 30 29.070 0.640 -1.952 1.00 0.00 H new ATOM 0 HH22 ARG A 30 29.208 -0.496 -3.299 1.00 0.00 H new TER 500 ARG A 30