USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=6 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+ -116:sc= 0.0101 (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 HE2:sc= -2.15 X(o=-2.1,f=-2.2) 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= -0.378 X(o=-0.38,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -6.977 19.953 -8.251 1.00 0.00 N ATOM 2 CA HIS A 1 -8.305 20.624 -8.104 1.00 0.00 C ATOM 3 C HIS A 1 -9.395 19.808 -8.812 1.00 0.00 C ATOM 4 O HIS A 1 -9.151 19.189 -9.831 1.00 0.00 O ATOM 5 CB HIS A 1 -8.139 21.994 -8.772 1.00 0.00 C ATOM 6 CG HIS A 1 -9.277 22.892 -8.365 1.00 0.00 C ATOM 7 ND1 HIS A 1 -9.247 23.642 -7.200 1.00 0.00 N ATOM 8 CD2 HIS A 1 -10.483 23.170 -8.960 1.00 0.00 C ATOM 9 CE1 HIS A 1 -10.404 24.327 -7.130 1.00 0.00 C ATOM 10 NE2 HIS A 1 -11.193 24.075 -8.177 1.00 0.00 N ATOM 0 H1 HIS A 1 -6.630 19.662 -7.315 1.00 0.00 H new ATOM 0 H2 HIS A 1 -7.077 19.116 -8.860 1.00 0.00 H new ATOM 0 H3 HIS A 1 -6.299 20.615 -8.681 1.00 0.00 H new ATOM 0 HA HIS A 1 -8.605 20.715 -7.060 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -7.188 22.440 -8.481 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -8.120 21.882 -9.856 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -10.828 22.750 -9.893 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -10.662 24.999 -6.325 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -12.118 24.463 -8.363 1.00 0.00 H new ATOM 17 N SER A 2 -10.596 19.809 -8.272 1.00 0.00 N ATOM 18 CA SER A 2 -11.726 19.040 -8.892 1.00 0.00 C ATOM 19 C SER A 2 -11.330 17.571 -9.105 1.00 0.00 C ATOM 20 O SER A 2 -11.207 17.104 -10.223 1.00 0.00 O ATOM 21 CB SER A 2 -12.003 19.733 -10.231 1.00 0.00 C ATOM 22 OG SER A 2 -13.177 19.177 -10.811 1.00 0.00 O ATOM 0 H SER A 2 -10.842 20.315 -7.421 1.00 0.00 H new ATOM 0 HA SER A 2 -12.610 19.031 -8.254 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.130 20.805 -10.080 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.155 19.604 -10.903 1.00 0.00 H new ATOM 0 HG SER A 2 -13.359 19.618 -11.667 1.00 0.00 H new ATOM 28 N VAL A 3 -11.135 16.840 -8.036 1.00 0.00 N ATOM 29 CA VAL A 3 -10.751 15.401 -8.169 1.00 0.00 C ATOM 30 C VAL A 3 -11.312 14.585 -6.988 1.00 0.00 C ATOM 31 O VAL A 3 -12.355 13.970 -7.108 1.00 0.00 O ATOM 32 CB VAL A 3 -9.202 15.388 -8.243 1.00 0.00 C ATOM 33 CG1 VAL A 3 -8.593 16.414 -7.274 1.00 0.00 C ATOM 34 CG2 VAL A 3 -8.669 13.990 -7.909 1.00 0.00 C ATOM 0 H VAL A 3 -11.225 17.177 -7.078 1.00 0.00 H new ATOM 0 HA VAL A 3 -11.168 14.932 -9.060 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.913 15.656 -9.259 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.506 16.383 -7.347 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.946 17.412 -7.532 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.895 16.175 -6.254 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.580 13.993 -7.964 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.981 13.713 -6.902 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -9.067 13.269 -8.623 1.00 0.00 H new ATOM 44 N SER A 4 -10.633 14.573 -5.862 1.00 0.00 N ATOM 45 CA SER A 4 -11.110 13.803 -4.653 1.00 0.00 C ATOM 46 C SER A 4 -10.957 12.279 -4.832 1.00 0.00 C ATOM 47 O SER A 4 -11.047 11.530 -3.879 1.00 0.00 O ATOM 48 CB SER A 4 -12.583 14.175 -4.475 1.00 0.00 C ATOM 49 OG SER A 4 -12.890 14.235 -3.087 1.00 0.00 O ATOM 0 H SER A 4 -9.754 15.071 -5.723 1.00 0.00 H new ATOM 0 HA SER A 4 -10.511 14.060 -3.779 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.786 15.137 -4.946 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.218 13.439 -4.968 1.00 0.00 H new ATOM 0 HG SER A 4 -13.833 14.475 -2.971 1.00 0.00 H new ATOM 55 N HIS A 5 -10.725 11.821 -6.033 1.00 0.00 N ATOM 56 CA HIS A 5 -10.563 10.351 -6.271 1.00 0.00 C ATOM 57 C HIS A 5 -9.088 9.992 -6.509 1.00 0.00 C ATOM 58 O HIS A 5 -8.762 8.862 -6.822 1.00 0.00 O ATOM 59 CB HIS A 5 -11.403 10.050 -7.520 1.00 0.00 C ATOM 60 CG HIS A 5 -10.888 10.837 -8.700 1.00 0.00 C ATOM 61 ND1 HIS A 5 -11.507 11.996 -9.141 1.00 0.00 N ATOM 62 CD2 HIS A 5 -9.815 10.645 -9.534 1.00 0.00 C ATOM 63 CE1 HIS A 5 -10.808 12.453 -10.196 1.00 0.00 C ATOM 64 NE2 HIS A 5 -9.766 11.666 -10.478 1.00 0.00 N ATOM 0 H HIS A 5 -10.640 12.403 -6.866 1.00 0.00 H new ATOM 0 HA HIS A 5 -10.887 9.765 -5.411 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -11.367 8.983 -7.742 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -12.447 10.302 -7.334 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -12.341 12.425 -8.739 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -9.115 9.825 -9.468 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.059 13.347 -10.748 1.00 0.00 H new ATOM 72 N ALA A 6 -8.201 10.942 -6.359 1.00 0.00 N ATOM 73 CA ALA A 6 -6.748 10.663 -6.573 1.00 0.00 C ATOM 74 C ALA A 6 -6.036 10.494 -5.224 1.00 0.00 C ATOM 75 O ALA A 6 -4.967 11.033 -5.001 1.00 0.00 O ATOM 76 CB ALA A 6 -6.216 11.889 -7.322 1.00 0.00 C ATOM 0 H ALA A 6 -8.421 11.903 -6.097 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.579 9.743 -7.133 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.151 11.762 -7.518 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.748 11.997 -8.267 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.369 12.781 -6.715 1.00 0.00 H new ATOM 82 N ARG A 7 -6.623 9.743 -4.325 1.00 0.00 N ATOM 83 CA ARG A 7 -5.993 9.523 -2.988 1.00 0.00 C ATOM 84 C ARG A 7 -5.616 8.044 -2.824 1.00 0.00 C ATOM 85 O ARG A 7 -6.262 7.178 -3.387 1.00 0.00 O ATOM 86 CB ARG A 7 -7.065 9.917 -1.966 1.00 0.00 C ATOM 87 CG ARG A 7 -7.103 11.442 -1.820 1.00 0.00 C ATOM 88 CD ARG A 7 -7.074 11.820 -0.334 1.00 0.00 C ATOM 89 NE ARG A 7 -8.468 12.244 -0.011 1.00 0.00 N ATOM 90 CZ ARG A 7 -9.089 11.719 1.013 1.00 0.00 C ATOM 91 NH1 ARG A 7 -9.741 10.593 0.876 1.00 0.00 N ATOM 92 NH2 ARG A 7 -9.054 12.321 2.174 1.00 0.00 N ATOM 0 H ARG A 7 -7.517 9.271 -4.462 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.081 10.106 -2.862 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.039 9.548 -2.286 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -6.850 9.455 -1.002 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.252 11.888 -2.335 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.003 11.840 -2.289 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.767 10.974 0.282 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.364 12.625 -0.146 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.936 12.943 -0.588 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.765 10.124 -0.030 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.225 10.184 1.675 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.543 13.198 2.279 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.538 11.914 2.974 1.00 0.00 H new ATOM 106 N PRO A 8 -4.582 7.798 -2.054 1.00 0.00 N ATOM 107 CA PRO A 8 -4.123 6.406 -1.818 1.00 0.00 C ATOM 108 C PRO A 8 -5.045 5.687 -0.817 1.00 0.00 C ATOM 109 O PRO A 8 -4.601 5.184 0.199 1.00 0.00 O ATOM 110 CB PRO A 8 -2.720 6.587 -1.243 1.00 0.00 C ATOM 111 CG PRO A 8 -2.718 7.950 -0.624 1.00 0.00 C ATOM 112 CD PRO A 8 -3.751 8.781 -1.345 1.00 0.00 C ATOM 0 HA PRO A 8 -4.134 5.794 -2.720 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.496 5.819 -0.503 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.962 6.508 -2.023 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.951 7.888 0.439 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.732 8.407 -0.708 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.343 9.372 -0.646 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.284 9.481 -2.039 1.00 0.00 H new ATOM 120 N ARG A 9 -6.323 5.632 -1.099 1.00 0.00 N ATOM 121 CA ARG A 9 -7.273 4.945 -0.167 1.00 0.00 C ATOM 122 C ARG A 9 -8.159 3.938 -0.914 1.00 0.00 C ATOM 123 O ARG A 9 -9.013 3.317 -0.314 1.00 0.00 O ATOM 124 CB ARG A 9 -8.117 6.065 0.448 1.00 0.00 C ATOM 125 CG ARG A 9 -8.930 6.779 -0.640 1.00 0.00 C ATOM 126 CD ARG A 9 -10.422 6.502 -0.430 1.00 0.00 C ATOM 127 NE ARG A 9 -11.039 6.692 -1.773 1.00 0.00 N ATOM 128 CZ ARG A 9 -11.462 5.659 -2.450 1.00 0.00 C ATOM 129 NH1 ARG A 9 -12.616 5.116 -2.160 1.00 0.00 N ATOM 130 NH2 ARG A 9 -10.730 5.171 -3.417 1.00 0.00 N ATOM 0 H ARG A 9 -6.751 6.033 -1.934 1.00 0.00 H new ATOM 0 HA ARG A 9 -6.742 4.371 0.593 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -8.788 5.652 1.201 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -7.470 6.780 0.956 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -8.740 7.852 -0.605 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.620 6.433 -1.626 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -10.588 5.491 -0.058 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.852 7.185 0.303 1.00 0.00 H new ATOM 0 HE ARG A 9 -11.131 7.630 -2.164 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.185 5.500 -1.405 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -12.947 4.309 -2.689 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.831 5.597 -3.641 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.058 4.364 -3.948 1.00 0.00 H new ATOM 144 N TRP A 10 -7.945 3.734 -2.199 1.00 0.00 N ATOM 145 CA TRP A 10 -8.758 2.714 -2.937 1.00 0.00 C ATOM 146 C TRP A 10 -8.442 1.363 -2.304 1.00 0.00 C ATOM 147 O TRP A 10 -7.444 0.743 -2.625 1.00 0.00 O ATOM 148 CB TRP A 10 -8.284 2.780 -4.395 1.00 0.00 C ATOM 149 CG TRP A 10 -8.994 1.742 -5.207 1.00 0.00 C ATOM 150 CD1 TRP A 10 -10.274 1.831 -5.639 1.00 0.00 C ATOM 151 CD2 TRP A 10 -8.488 0.464 -5.689 1.00 0.00 C ATOM 152 NE1 TRP A 10 -10.585 0.687 -6.354 1.00 0.00 N ATOM 153 CE2 TRP A 10 -9.516 -0.185 -6.413 1.00 0.00 C ATOM 154 CE3 TRP A 10 -7.249 -0.188 -5.569 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -9.320 -1.437 -6.997 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -7.048 -1.448 -6.155 1.00 0.00 C ATOM 157 CH2 TRP A 10 -8.082 -2.072 -6.868 1.00 0.00 C ATOM 0 H TRP A 10 -7.249 4.226 -2.760 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.835 2.879 -2.894 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.478 3.771 -4.805 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -7.207 2.620 -4.444 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.943 2.659 -5.456 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.493 0.510 -6.784 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.446 0.283 -5.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -10.120 -1.912 -7.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.091 -1.940 -6.056 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.922 -3.041 -7.316 1.00 0.00 H new ATOM 168 N PHE A 11 -9.233 0.952 -1.334 1.00 0.00 N ATOM 169 CA PHE A 11 -8.925 -0.308 -0.593 1.00 0.00 C ATOM 170 C PHE A 11 -7.506 -0.162 -0.016 1.00 0.00 C ATOM 171 O PHE A 11 -6.793 -1.131 0.170 1.00 0.00 O ATOM 172 CB PHE A 11 -8.996 -1.446 -1.627 1.00 0.00 C ATOM 173 CG PHE A 11 -10.419 -1.601 -2.119 1.00 0.00 C ATOM 174 CD1 PHE A 11 -11.321 -2.409 -1.417 1.00 0.00 C ATOM 175 CD2 PHE A 11 -10.834 -0.936 -3.279 1.00 0.00 C ATOM 176 CE1 PHE A 11 -12.637 -2.551 -1.874 1.00 0.00 C ATOM 177 CE2 PHE A 11 -12.148 -1.078 -3.736 1.00 0.00 C ATOM 178 CZ PHE A 11 -13.050 -1.885 -3.033 1.00 0.00 C ATOM 0 H PHE A 11 -10.076 1.438 -1.028 1.00 0.00 H new ATOM 0 HA PHE A 11 -9.616 -0.513 0.225 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -8.333 -1.231 -2.465 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -8.652 -2.379 -1.180 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -11.002 -2.923 -0.522 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.139 -0.313 -3.821 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -13.333 -3.174 -1.332 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -12.467 -0.565 -4.631 1.00 0.00 H new ATOM 0 HZ PHE A 11 -14.065 -1.994 -3.385 1.00 0.00 H new ATOM 188 N TRP A 12 -7.098 1.079 0.233 1.00 0.00 N ATOM 189 CA TRP A 12 -5.726 1.378 0.756 1.00 0.00 C ATOM 190 C TRP A 12 -4.688 0.557 -0.014 1.00 0.00 C ATOM 191 O TRP A 12 -3.716 0.067 0.533 1.00 0.00 O ATOM 192 CB TRP A 12 -5.768 1.020 2.237 1.00 0.00 C ATOM 193 CG TRP A 12 -6.581 2.042 2.970 1.00 0.00 C ATOM 194 CD1 TRP A 12 -6.135 3.261 3.358 1.00 0.00 C ATOM 195 CD2 TRP A 12 -7.970 1.958 3.403 1.00 0.00 C ATOM 196 NE1 TRP A 12 -7.163 3.927 4.003 1.00 0.00 N ATOM 197 CE2 TRP A 12 -8.314 3.165 4.055 1.00 0.00 C ATOM 198 CE3 TRP A 12 -8.955 0.960 3.293 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -9.589 3.376 4.581 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -10.240 1.168 3.821 1.00 0.00 C ATOM 201 CH2 TRP A 12 -10.555 2.374 4.463 1.00 0.00 C ATOM 0 H TRP A 12 -7.679 1.905 0.089 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.441 2.422 0.627 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.202 0.029 2.371 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.757 0.983 2.643 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -5.141 3.649 3.192 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -7.081 4.866 4.392 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -8.722 0.028 2.800 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -9.827 4.306 5.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -10.989 0.395 3.732 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -11.545 2.528 4.866 1.00 0.00 H new ATOM 212 N PHE A 13 -4.902 0.422 -1.299 1.00 0.00 N ATOM 213 CA PHE A 13 -3.962 -0.345 -2.162 1.00 0.00 C ATOM 214 C PHE A 13 -2.750 0.520 -2.494 1.00 0.00 C ATOM 215 O PHE A 13 -1.618 0.094 -2.374 1.00 0.00 O ATOM 216 CB PHE A 13 -4.774 -0.664 -3.420 1.00 0.00 C ATOM 217 CG PHE A 13 -4.085 -1.752 -4.206 1.00 0.00 C ATOM 218 CD1 PHE A 13 -4.334 -3.095 -3.905 1.00 0.00 C ATOM 219 CD2 PHE A 13 -3.198 -1.417 -5.236 1.00 0.00 C ATOM 220 CE1 PHE A 13 -3.696 -4.106 -4.634 1.00 0.00 C ATOM 221 CE2 PHE A 13 -2.559 -2.428 -5.965 1.00 0.00 C ATOM 222 CZ PHE A 13 -2.808 -3.773 -5.665 1.00 0.00 C ATOM 0 H PHE A 13 -5.703 0.819 -1.791 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.582 -1.249 -1.686 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.780 -0.982 -3.145 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.879 0.231 -4.034 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.018 -3.352 -3.110 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.007 -0.380 -5.468 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.889 -5.143 -4.401 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.874 -2.170 -6.759 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.316 -4.553 -6.228 1.00 0.00 H new ATOM 232 N SER A 14 -2.991 1.741 -2.887 1.00 0.00 N ATOM 233 CA SER A 14 -1.866 2.671 -3.207 1.00 0.00 C ATOM 234 C SER A 14 -1.045 2.922 -1.940 1.00 0.00 C ATOM 235 O SER A 14 0.159 3.084 -1.987 1.00 0.00 O ATOM 236 CB SER A 14 -2.529 3.964 -3.688 1.00 0.00 C ATOM 237 OG SER A 14 -1.579 4.758 -4.388 1.00 0.00 O ATOM 0 H SER A 14 -3.923 2.138 -3.001 1.00 0.00 H new ATOM 0 HA SER A 14 -1.191 2.270 -3.963 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.373 3.732 -4.338 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.925 4.519 -2.838 1.00 0.00 H new ATOM 0 HG SER A 14 -2.007 5.584 -4.696 1.00 0.00 H new ATOM 243 N LEU A 15 -1.699 2.927 -0.808 1.00 0.00 N ATOM 244 CA LEU A 15 -0.981 3.137 0.484 1.00 0.00 C ATOM 245 C LEU A 15 -0.090 1.922 0.773 1.00 0.00 C ATOM 246 O LEU A 15 1.043 2.062 1.193 1.00 0.00 O ATOM 247 CB LEU A 15 -2.092 3.271 1.539 1.00 0.00 C ATOM 248 CG LEU A 15 -1.520 3.790 2.869 1.00 0.00 C ATOM 249 CD1 LEU A 15 -0.894 2.632 3.649 1.00 0.00 C ATOM 250 CD2 LEU A 15 -0.454 4.860 2.601 1.00 0.00 C ATOM 0 H LEU A 15 -2.707 2.794 -0.723 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.335 4.015 0.475 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.862 3.953 1.178 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.570 2.304 1.696 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.329 4.228 3.454 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.490 3.004 4.591 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.654 1.878 3.853 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.091 2.188 3.060 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.055 5.221 3.549 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.353 4.429 2.008 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.901 5.691 2.055 1.00 0.00 H new ATOM 262 N LEU A 16 -0.594 0.732 0.530 1.00 0.00 N ATOM 263 CA LEU A 16 0.218 -0.502 0.769 1.00 0.00 C ATOM 264 C LEU A 16 1.447 -0.502 -0.141 1.00 0.00 C ATOM 265 O LEU A 16 2.539 -0.847 0.271 1.00 0.00 O ATOM 266 CB LEU A 16 -0.714 -1.670 0.419 1.00 0.00 C ATOM 267 CG LEU A 16 -0.172 -2.970 1.024 1.00 0.00 C ATOM 268 CD1 LEU A 16 -1.302 -3.713 1.740 1.00 0.00 C ATOM 269 CD2 LEU A 16 0.391 -3.855 -0.093 1.00 0.00 C ATOM 0 H LEU A 16 -1.536 0.565 0.175 1.00 0.00 H new ATOM 0 HA LEU A 16 0.580 -0.568 1.795 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.717 -1.473 0.798 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.796 -1.769 -0.663 1.00 0.00 H new ATOM 0 HG LEU A 16 0.617 -2.736 1.738 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.915 -4.637 2.170 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.705 -3.084 2.534 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.092 -3.948 1.027 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.777 -4.780 0.335 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.400 -4.088 -0.806 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.197 -3.328 -0.604 1.00 0.00 H new ATOM 281 N LEU A 17 1.271 -0.094 -1.368 1.00 0.00 N ATOM 282 CA LEU A 17 2.420 -0.039 -2.324 1.00 0.00 C ATOM 283 C LEU A 17 3.481 0.929 -1.793 1.00 0.00 C ATOM 284 O LEU A 17 4.668 0.728 -1.970 1.00 0.00 O ATOM 285 CB LEU A 17 1.826 0.471 -3.642 1.00 0.00 C ATOM 286 CG LEU A 17 2.730 0.056 -4.808 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.868 -0.325 -6.014 1.00 0.00 C ATOM 288 CD2 LEU A 17 3.645 1.225 -5.185 1.00 0.00 C ATOM 0 H LEU A 17 0.376 0.206 -1.754 1.00 0.00 H new ATOM 0 HA LEU A 17 2.903 -1.007 -2.456 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.824 0.064 -3.783 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.728 1.556 -3.613 1.00 0.00 H new ATOM 0 HG LEU A 17 3.336 -0.800 -4.510 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.512 -0.620 -6.843 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.216 -1.157 -5.747 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.261 0.530 -6.312 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.288 0.931 -6.014 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.039 2.081 -5.482 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.260 1.497 -4.327 1.00 0.00 H new ATOM 300 N LEU A 18 3.049 1.964 -1.124 1.00 0.00 N ATOM 301 CA LEU A 18 4.008 2.953 -0.546 1.00 0.00 C ATOM 302 C LEU A 18 4.723 2.340 0.658 1.00 0.00 C ATOM 303 O LEU A 18 5.884 2.607 0.901 1.00 0.00 O ATOM 304 CB LEU A 18 3.156 4.151 -0.118 1.00 0.00 C ATOM 305 CG LEU A 18 4.049 5.387 0.035 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.715 6.402 -1.059 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.812 6.023 1.408 1.00 0.00 C ATOM 0 H LEU A 18 2.065 2.169 -0.951 1.00 0.00 H new ATOM 0 HA LEU A 18 4.776 3.248 -1.261 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.379 4.341 -0.858 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.653 3.934 0.824 1.00 0.00 H new ATOM 0 HG LEU A 18 5.094 5.089 -0.054 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.352 7.280 -0.948 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.885 5.952 -2.037 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.670 6.699 -0.973 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.447 6.902 1.516 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.766 6.318 1.497 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.053 5.302 2.189 1.00 0.00 H new ATOM 319 N ALA A 19 4.040 1.507 1.401 1.00 0.00 N ATOM 320 CA ALA A 19 4.678 0.853 2.586 1.00 0.00 C ATOM 321 C ALA A 19 5.879 0.018 2.125 1.00 0.00 C ATOM 322 O ALA A 19 6.948 0.082 2.702 1.00 0.00 O ATOM 323 CB ALA A 19 3.593 -0.045 3.188 1.00 0.00 C ATOM 0 H ALA A 19 3.066 1.250 1.239 1.00 0.00 H new ATOM 0 HA ALA A 19 5.044 1.576 3.315 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.990 -0.558 4.064 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.738 0.564 3.481 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.278 -0.781 2.448 1.00 0.00 H new ATOM 329 N ALA A 20 5.709 -0.750 1.074 1.00 0.00 N ATOM 330 CA ALA A 20 6.840 -1.577 0.553 1.00 0.00 C ATOM 331 C ALA A 20 7.939 -0.662 -0.006 1.00 0.00 C ATOM 332 O ALA A 20 9.114 -0.955 0.105 1.00 0.00 O ATOM 333 CB ALA A 20 6.232 -2.433 -0.562 1.00 0.00 C ATOM 0 H ALA A 20 4.835 -0.838 0.556 1.00 0.00 H new ATOM 0 HA ALA A 20 7.296 -2.192 1.328 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.004 -3.069 -0.994 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.437 -3.055 -0.151 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.821 -1.784 -1.336 1.00 0.00 H new ATOM 339 N GLY A 21 7.560 0.449 -0.597 1.00 0.00 N ATOM 340 CA GLY A 21 8.571 1.396 -1.157 1.00 0.00 C ATOM 341 C GLY A 21 9.399 1.998 -0.016 1.00 0.00 C ATOM 342 O GLY A 21 10.599 2.156 -0.131 1.00 0.00 O ATOM 0 H GLY A 21 6.589 0.739 -0.714 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.223 0.875 -1.858 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.072 2.188 -1.715 1.00 0.00 H new ATOM 346 N VAL A 22 8.766 2.325 1.089 1.00 0.00 N ATOM 347 CA VAL A 22 9.518 2.908 2.248 1.00 0.00 C ATOM 348 C VAL A 22 10.588 1.914 2.725 1.00 0.00 C ATOM 349 O VAL A 22 11.711 2.289 3.006 1.00 0.00 O ATOM 350 CB VAL A 22 8.463 3.143 3.341 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.146 3.608 4.632 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.475 4.220 2.879 1.00 0.00 C ATOM 0 H VAL A 22 7.763 2.213 1.237 1.00 0.00 H new ATOM 0 HA VAL A 22 10.033 3.833 1.988 1.00 0.00 H new ATOM 0 HB VAL A 22 7.930 2.210 3.527 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.393 3.773 5.403 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.848 2.845 4.968 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.683 4.538 4.445 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.728 4.385 3.655 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.012 5.149 2.689 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.981 3.893 1.964 1.00 0.00 H new ATOM 362 N GLY A 23 10.248 0.648 2.802 1.00 0.00 N ATOM 363 CA GLY A 23 11.242 -0.378 3.242 1.00 0.00 C ATOM 364 C GLY A 23 12.377 -0.458 2.216 1.00 0.00 C ATOM 365 O GLY A 23 13.540 -0.479 2.569 1.00 0.00 O ATOM 0 H GLY A 23 9.322 0.283 2.578 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.641 -0.117 4.222 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.758 -1.350 3.343 1.00 0.00 H new ATOM 369 N ILE A 24 12.045 -0.490 0.946 1.00 0.00 N ATOM 370 CA ILE A 24 13.106 -0.554 -0.108 1.00 0.00 C ATOM 371 C ILE A 24 13.916 0.750 -0.108 1.00 0.00 C ATOM 372 O ILE A 24 15.109 0.737 -0.330 1.00 0.00 O ATOM 373 CB ILE A 24 12.353 -0.740 -1.435 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.830 -2.179 -1.527 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.294 -0.468 -2.614 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.842 -2.296 -2.691 1.00 0.00 C ATOM 0 H ILE A 24 11.087 -0.475 0.596 1.00 0.00 H new ATOM 0 HA ILE A 24 13.813 -1.366 0.060 1.00 0.00 H new ATOM 0 HB ILE A 24 11.518 -0.040 -1.472 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.661 -2.869 -1.672 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.342 -2.459 -0.594 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.752 -0.602 -3.550 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.667 0.555 -2.554 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.133 -1.163 -2.578 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.473 -3.320 -2.753 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.005 -1.617 -2.527 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.344 -2.034 -3.622 1.00 0.00 H new ATOM 388 N TYR A 25 13.285 1.874 0.156 1.00 0.00 N ATOM 389 CA TYR A 25 14.046 3.164 0.190 1.00 0.00 C ATOM 390 C TYR A 25 15.080 3.121 1.321 1.00 0.00 C ATOM 391 O TYR A 25 16.109 3.765 1.256 1.00 0.00 O ATOM 392 CB TYR A 25 13.013 4.260 0.444 1.00 0.00 C ATOM 393 CG TYR A 25 13.608 5.593 0.053 1.00 0.00 C ATOM 394 CD1 TYR A 25 13.493 6.052 -1.265 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.275 6.369 1.009 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.043 7.287 -1.626 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.826 7.603 0.647 1.00 0.00 C ATOM 398 CZ TYR A 25 14.710 8.063 -0.669 1.00 0.00 C ATOM 399 OH TYR A 25 15.252 9.281 -1.026 1.00 0.00 O ATOM 0 H TYR A 25 12.286 1.952 0.347 1.00 0.00 H new ATOM 0 HA TYR A 25 14.584 3.345 -0.740 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.109 4.067 -0.133 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.724 4.270 1.495 1.00 0.00 H new ATOM 0 HD1 TYR A 25 12.980 5.453 -2.003 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.364 6.015 2.025 1.00 0.00 H new ATOM 0 HE1 TYR A 25 13.953 7.642 -2.642 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.341 8.201 1.384 1.00 0.00 H new ATOM 0 HH TYR A 25 15.678 9.691 -0.245 1.00 0.00 H new ATOM 409 N LEU A 26 14.825 2.342 2.344 1.00 0.00 N ATOM 410 CA LEU A 26 15.810 2.219 3.460 1.00 0.00 C ATOM 411 C LEU A 26 16.933 1.269 3.024 1.00 0.00 C ATOM 412 O LEU A 26 18.052 1.359 3.491 1.00 0.00 O ATOM 413 CB LEU A 26 15.023 1.623 4.635 1.00 0.00 C ATOM 414 CG LEU A 26 14.740 2.703 5.689 1.00 0.00 C ATOM 415 CD1 LEU A 26 16.058 3.303 6.186 1.00 0.00 C ATOM 416 CD2 LEU A 26 13.875 3.810 5.076 1.00 0.00 C ATOM 0 H LEU A 26 13.977 1.786 2.453 1.00 0.00 H new ATOM 0 HA LEU A 26 16.263 3.172 3.734 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.084 1.201 4.276 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.589 0.807 5.084 1.00 0.00 H new ATOM 0 HG LEU A 26 14.211 2.251 6.528 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.850 4.069 6.934 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.670 2.518 6.631 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.593 3.750 5.348 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.676 4.574 5.827 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.401 4.258 4.233 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.932 3.386 4.732 1.00 0.00 H new ATOM 428 N LEU A 27 16.635 0.362 2.117 1.00 0.00 N ATOM 429 CA LEU A 27 17.667 -0.598 1.624 1.00 0.00 C ATOM 430 C LEU A 27 17.655 -0.668 0.082 1.00 0.00 C ATOM 431 O LEU A 27 17.493 -1.735 -0.480 1.00 0.00 O ATOM 432 CB LEU A 27 17.249 -1.945 2.222 1.00 0.00 C ATOM 433 CG LEU A 27 18.478 -2.846 2.364 1.00 0.00 C ATOM 434 CD1 LEU A 27 19.105 -2.640 3.745 1.00 0.00 C ATOM 435 CD2 LEU A 27 18.061 -4.312 2.208 1.00 0.00 C ATOM 0 H LEU A 27 15.712 0.250 1.698 1.00 0.00 H new ATOM 0 HA LEU A 27 18.676 -0.305 1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.782 -1.793 3.195 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.506 -2.423 1.583 1.00 0.00 H new ATOM 0 HG LEU A 27 19.204 -2.591 1.592 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.980 -3.282 3.847 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.404 -1.598 3.857 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.378 -2.894 4.516 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.937 -4.952 2.309 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.334 -4.567 2.979 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.615 -4.461 1.225 1.00 0.00 H new ATOM 447 N PRO A 28 17.822 0.470 -0.560 1.00 0.00 N ATOM 448 CA PRO A 28 17.825 0.516 -2.037 1.00 0.00 C ATOM 449 C PRO A 28 19.247 0.325 -2.592 1.00 0.00 C ATOM 450 O PRO A 28 19.424 -0.036 -3.739 1.00 0.00 O ATOM 451 CB PRO A 28 17.290 1.915 -2.335 1.00 0.00 C ATOM 452 CG PRO A 28 17.583 2.742 -1.112 1.00 0.00 C ATOM 453 CD PRO A 28 18.022 1.810 -0.001 1.00 0.00 C ATOM 0 HA PRO A 28 17.231 -0.274 -2.497 1.00 0.00 H new ATOM 0 HB2 PRO A 28 17.773 2.338 -3.216 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.220 1.888 -2.540 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.364 3.472 -1.326 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.697 3.301 -0.811 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.064 1.977 0.271 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.429 1.958 0.902 1.00 0.00 H new ATOM 461 N ASN A 29 20.255 0.558 -1.785 1.00 0.00 N ATOM 462 CA ASN A 29 21.660 0.380 -2.267 1.00 0.00 C ATOM 463 C ASN A 29 22.038 -1.111 -2.271 1.00 0.00 C ATOM 464 O ASN A 29 22.801 -1.555 -3.107 1.00 0.00 O ATOM 465 CB ASN A 29 22.539 1.183 -1.291 1.00 0.00 C ATOM 466 CG ASN A 29 22.613 0.488 0.075 1.00 0.00 C ATOM 467 OD1 ASN A 29 23.473 -0.338 0.301 1.00 0.00 O ATOM 468 ND2 ASN A 29 21.750 0.798 1.007 1.00 0.00 N ATOM 0 H ASN A 29 20.165 0.863 -0.816 1.00 0.00 H new ATOM 0 HA ASN A 29 21.791 0.733 -3.290 1.00 0.00 H new ATOM 0 HB2 ASN A 29 23.542 1.292 -1.703 1.00 0.00 H new ATOM 0 HB3 ASN A 29 22.133 2.187 -1.171 1.00 0.00 H new ATOM 0 HD21 ASN A 29 21.801 0.346 1.920 1.00 0.00 H new ATOM 0 HD22 ASN A 29 21.026 1.492 0.821 1.00 0.00 H new ATOM 475 N ARG A 30 21.498 -1.884 -1.349 1.00 0.00 N ATOM 476 CA ARG A 30 21.806 -3.351 -1.289 1.00 0.00 C ATOM 477 C ARG A 30 23.331 -3.590 -1.282 1.00 0.00 C ATOM 478 O ARG A 30 23.978 -3.098 -0.373 1.00 0.00 O ATOM 479 CB ARG A 30 21.136 -3.950 -2.539 1.00 0.00 C ATOM 480 CG ARG A 30 20.328 -5.195 -2.149 1.00 0.00 C ATOM 481 CD ARG A 30 21.279 -6.354 -1.827 1.00 0.00 C ATOM 482 NE ARG A 30 21.603 -6.973 -3.146 1.00 0.00 N ATOM 483 CZ ARG A 30 22.783 -7.497 -3.351 1.00 0.00 C ATOM 484 NH1 ARG A 30 23.845 -6.733 -3.361 1.00 0.00 N ATOM 485 NH2 ARG A 30 22.899 -8.785 -3.544 1.00 0.00 N ATOM 486 OXT ARG A 30 23.827 -4.261 -2.177 1.00 0.00 O ATOM 0 H ARG A 30 20.852 -1.555 -0.631 1.00 0.00 H new ATOM 0 HA ARG A 30 21.432 -3.818 -0.378 1.00 0.00 H new ATOM 0 HB2 ARG A 30 20.482 -3.211 -3.002 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.893 -4.213 -3.278 1.00 0.00 H new ATOM 0 HG2 ARG A 30 19.701 -4.976 -1.284 1.00 0.00 H new ATOM 0 HG3 ARG A 30 19.661 -5.476 -2.964 1.00 0.00 H new ATOM 0 HD2 ARG A 30 22.180 -5.997 -1.328 1.00 0.00 H new ATOM 0 HD3 ARG A 30 20.809 -7.075 -1.159 1.00 0.00 H new ATOM 0 HE ARG A 30 20.903 -6.987 -3.888 1.00 0.00 H new ATOM 0 HH11 ARG A 30 23.752 -5.729 -3.209 1.00 0.00 H new ATOM 0 HH12 ARG A 30 24.766 -7.142 -3.521 1.00 0.00 H new ATOM 0 HH21 ARG A 30 22.070 -9.379 -3.534 1.00 0.00 H new ATOM 0 HH22 ARG A 30 23.819 -9.196 -3.704 1.00 0.00 H new TER 500 ARG A 30