USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 157 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 Set 1.1: A 8 SER OG : rot 130:sc= 1.03 USER MOD Set 1.2: A 19 THR OG1 : rot 108:sc= 1.22 USER MOD Set 1.3: A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 15 SER OG : rot 119:sc= -1.94! USER MOD Set 2.2: A 18 THR OG1 : rot 180:sc= -0.0499 USER MOD Single : A 1 ASP N :NH3+ -155:sc= -0.0377 (180deg=-0.932!) USER MOD Single : A 4 ASN : amide:sc= -4.15! C(o=-4.2!,f=-4.6!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl -120:sc= -0.669 (180deg=-2.93!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -63:sc= 0.947 USER MOD Single : A 16 SER OG : rot 41:sc= 0.255 USER MOD Single : A 22 SER OG : rot 89:sc= 0.553 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 10.097 0.068 15.196 1.00 1.00 N ATOM 2 CA ASP A 1 9.701 -0.721 16.389 1.00 1.00 C ATOM 3 C ASP A 1 9.284 -2.127 15.982 1.00 1.00 C ATOM 4 O ASP A 1 8.244 -2.331 15.388 1.00 1.00 O ATOM 5 CB ASP A 1 8.506 0.010 16.961 1.00 1.00 C ATOM 6 CG ASP A 1 8.778 1.517 16.992 1.00 1.00 C ATOM 7 OD1 ASP A 1 9.827 1.900 17.481 1.00 1.00 O ATOM 8 OD2 ASP A 1 7.931 2.261 16.525 1.00 1.00 O ATOM 0 H1 ASP A 1 10.752 0.823 15.481 1.00 1.00 H new ATOM 0 H2 ASP A 1 10.565 -0.555 14.508 1.00 1.00 H new ATOM 0 H3 ASP A 1 9.251 0.489 14.762 1.00 1.00 H new ATOM 0 HA ASP A 1 10.520 -0.814 17.102 1.00 1.00 H new ATOM 0 HB2 ASP A 1 7.621 -0.196 16.359 1.00 1.00 H new ATOM 0 HB3 ASP A 1 8.297 -0.351 17.968 1.00 1.00 H new ATOM 14 N PHE A 2 10.079 -3.096 16.303 1.00 1.00 N ATOM 15 CA PHE A 2 9.722 -4.489 15.946 1.00 1.00 C ATOM 16 C PHE A 2 8.785 -5.076 17.006 1.00 1.00 C ATOM 17 O PHE A 2 7.638 -5.376 16.738 1.00 1.00 O ATOM 18 CB PHE A 2 11.059 -5.230 15.920 1.00 1.00 C ATOM 19 CG PHE A 2 10.826 -6.695 16.172 1.00 1.00 C ATOM 20 CD1 PHE A 2 10.291 -7.497 15.162 1.00 1.00 C ATOM 21 CD2 PHE A 2 11.134 -7.243 17.420 1.00 1.00 C ATOM 22 CE1 PHE A 2 10.066 -8.859 15.397 1.00 1.00 C ATOM 23 CE2 PHE A 2 10.911 -8.604 17.658 1.00 1.00 C ATOM 24 CZ PHE A 2 10.376 -9.413 16.647 1.00 1.00 C ATOM 0 H PHE A 2 10.964 -2.986 16.799 1.00 1.00 H new ATOM 0 HA PHE A 2 9.198 -4.564 14.993 1.00 1.00 H new ATOM 0 HB2 PHE A 2 11.546 -5.089 14.955 1.00 1.00 H new ATOM 0 HB3 PHE A 2 11.728 -4.822 16.678 1.00 1.00 H new ATOM 0 HD1 PHE A 2 10.051 -7.067 14.201 1.00 1.00 H new ATOM 0 HD2 PHE A 2 11.543 -6.617 18.199 1.00 1.00 H new ATOM 0 HE1 PHE A 2 9.654 -9.482 14.617 1.00 1.00 H new ATOM 0 HE2 PHE A 2 11.151 -9.030 18.621 1.00 1.00 H new ATOM 0 HZ PHE A 2 10.202 -10.463 16.831 1.00 1.00 H new ATOM 34 N LEU A 3 9.267 -5.247 18.206 1.00 1.00 N ATOM 35 CA LEU A 3 8.403 -5.819 19.276 1.00 1.00 C ATOM 36 C LEU A 3 7.077 -5.065 19.322 1.00 1.00 C ATOM 37 O LEU A 3 6.075 -5.572 19.786 1.00 1.00 O ATOM 38 CB LEU A 3 9.184 -5.617 20.573 1.00 1.00 C ATOM 39 CG LEU A 3 9.318 -6.960 21.296 1.00 1.00 C ATOM 40 CD1 LEU A 3 10.793 -7.240 21.589 1.00 1.00 C ATOM 41 CD2 LEU A 3 8.536 -6.908 22.611 1.00 1.00 C ATOM 0 H LEU A 3 10.219 -5.016 18.491 1.00 1.00 H new ATOM 0 HA LEU A 3 8.171 -6.871 19.108 1.00 1.00 H new ATOM 0 HB2 LEU A 3 10.171 -5.207 20.357 1.00 1.00 H new ATOM 0 HB3 LEU A 3 8.672 -4.897 21.211 1.00 1.00 H new ATOM 0 HG LEU A 3 8.919 -7.754 20.665 1.00 1.00 H new ATOM 0 HD11 LEU A 3 10.887 -8.196 22.104 1.00 1.00 H new ATOM 0 HD12 LEU A 3 11.350 -7.276 20.652 1.00 1.00 H new ATOM 0 HD13 LEU A 3 11.195 -6.448 22.220 1.00 1.00 H new ATOM 0 HD21 LEU A 3 8.630 -7.863 23.128 1.00 1.00 H new ATOM 0 HD22 LEU A 3 8.936 -6.114 23.241 1.00 1.00 H new ATOM 0 HD23 LEU A 3 7.485 -6.710 22.402 1.00 1.00 H new ATOM 53 N ASN A 4 7.064 -3.860 18.831 1.00 1.00 N ATOM 54 CA ASN A 4 5.814 -3.068 18.829 1.00 1.00 C ATOM 55 C ASN A 4 4.796 -3.716 17.888 1.00 1.00 C ATOM 56 O ASN A 4 3.620 -3.785 18.183 1.00 1.00 O ATOM 57 CB ASN A 4 6.249 -1.705 18.308 1.00 1.00 C ATOM 58 CG ASN A 4 6.385 -0.729 19.478 1.00 1.00 C ATOM 59 OD1 ASN A 4 6.219 -1.106 20.621 1.00 1.00 O ATOM 60 ND2 ASN A 4 6.681 0.518 19.238 1.00 1.00 N ATOM 0 H ASN A 4 7.874 -3.389 18.428 1.00 1.00 H new ATOM 0 HA ASN A 4 5.338 -3.003 19.807 1.00 1.00 H new ATOM 0 HB2 ASN A 4 7.199 -1.792 17.781 1.00 1.00 H new ATOM 0 HB3 ASN A 4 5.520 -1.329 17.590 1.00 1.00 H new ATOM 0 HD21 ASN A 4 6.773 1.178 20.010 1.00 1.00 H new ATOM 0 HD22 ASN A 4 6.820 0.833 18.278 1.00 1.00 H new ATOM 67 N SER A 5 5.243 -4.204 16.759 1.00 1.00 N ATOM 68 CA SER A 5 4.296 -4.858 15.813 1.00 1.00 C ATOM 69 C SER A 5 3.810 -6.180 16.409 1.00 1.00 C ATOM 70 O SER A 5 2.625 -6.429 16.511 1.00 1.00 O ATOM 71 CB SER A 5 5.103 -5.103 14.538 1.00 1.00 C ATOM 72 OG SER A 5 4.402 -6.020 13.708 1.00 1.00 O ATOM 0 H SER A 5 6.216 -4.177 16.455 1.00 1.00 H new ATOM 0 HA SER A 5 3.415 -4.248 15.614 1.00 1.00 H new ATOM 0 HB2 SER A 5 5.262 -4.164 14.008 1.00 1.00 H new ATOM 0 HB3 SER A 5 6.087 -5.499 14.787 1.00 1.00 H new ATOM 0 HG SER A 5 4.916 -6.178 12.889 1.00 1.00 H new ATOM 78 N ALA A 6 4.717 -7.025 16.817 1.00 1.00 N ATOM 79 CA ALA A 6 4.302 -8.321 17.421 1.00 1.00 C ATOM 80 C ALA A 6 3.259 -8.063 18.509 1.00 1.00 C ATOM 81 O ALA A 6 2.362 -8.853 18.727 1.00 1.00 O ATOM 82 CB ALA A 6 5.582 -8.904 18.024 1.00 1.00 C ATOM 0 H ALA A 6 5.724 -6.874 16.758 1.00 1.00 H new ATOM 0 HA ALA A 6 3.854 -9.002 16.697 1.00 1.00 H new ATOM 0 HB1 ALA A 6 5.360 -9.864 18.491 1.00 1.00 H new ATOM 0 HB2 ALA A 6 6.323 -9.046 17.237 1.00 1.00 H new ATOM 0 HB3 ALA A 6 5.976 -8.218 18.774 1.00 1.00 H new ATOM 88 N MET A 7 3.371 -6.952 19.184 1.00 1.00 N ATOM 89 CA MET A 7 2.389 -6.620 20.255 1.00 1.00 C ATOM 90 C MET A 7 1.109 -6.057 19.636 1.00 1.00 C ATOM 91 O MET A 7 0.014 -6.461 19.973 1.00 1.00 O ATOM 92 CB MET A 7 3.080 -5.559 21.109 1.00 1.00 C ATOM 93 CG MET A 7 2.740 -5.786 22.582 1.00 1.00 C ATOM 94 SD MET A 7 2.726 -4.197 23.451 1.00 1.00 S ATOM 95 CE MET A 7 1.305 -3.479 22.589 1.00 1.00 C ATOM 0 H MET A 7 4.103 -6.257 19.039 1.00 1.00 H new ATOM 0 HA MET A 7 2.104 -7.493 20.842 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.159 -5.606 20.963 1.00 1.00 H new ATOM 0 HB3 MET A 7 2.760 -4.564 20.800 1.00 1.00 H new ATOM 0 HG2 MET A 7 1.767 -6.270 22.671 1.00 1.00 H new ATOM 0 HG3 MET A 7 3.471 -6.454 23.036 1.00 1.00 H new ATOM 0 HE1 MET A 7 1.612 -2.565 22.080 1.00 1.00 H new ATOM 0 HE2 MET A 7 0.925 -4.192 21.857 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.521 -3.247 23.310 1.00 1.00 H new ATOM 105 N SER A 8 1.240 -5.127 18.730 1.00 1.00 N ATOM 106 CA SER A 8 0.030 -4.539 18.088 1.00 1.00 C ATOM 107 C SER A 8 -0.891 -5.657 17.592 1.00 1.00 C ATOM 108 O SER A 8 -2.095 -5.587 17.727 1.00 1.00 O ATOM 109 CB SER A 8 0.561 -3.718 16.914 1.00 1.00 C ATOM 110 OG SER A 8 0.612 -2.347 17.287 1.00 1.00 O ATOM 0 H SER A 8 2.131 -4.749 18.407 1.00 1.00 H new ATOM 0 HA SER A 8 -0.551 -3.927 18.778 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.554 -4.067 16.630 1.00 1.00 H new ATOM 0 HB3 SER A 8 -0.083 -3.847 16.044 1.00 1.00 H new ATOM 0 HG SER A 8 1.496 -1.983 17.073 1.00 1.00 H new ATOM 116 N SER A 9 -0.331 -6.689 17.025 1.00 1.00 N ATOM 117 CA SER A 9 -1.176 -7.812 16.529 1.00 1.00 C ATOM 118 C SER A 9 -2.032 -8.359 17.672 1.00 1.00 C ATOM 119 O SER A 9 -3.156 -8.778 17.478 1.00 1.00 O ATOM 120 CB SER A 9 -0.184 -8.869 16.046 1.00 1.00 C ATOM 121 OG SER A 9 -0.840 -10.129 15.967 1.00 1.00 O ATOM 0 H SER A 9 0.673 -6.804 16.884 1.00 1.00 H new ATOM 0 HA SER A 9 -1.857 -7.505 15.736 1.00 1.00 H new ATOM 0 HB2 SER A 9 0.214 -8.592 15.070 1.00 1.00 H new ATOM 0 HB3 SER A 9 0.663 -8.929 16.730 1.00 1.00 H new ATOM 0 HG SER A 9 -0.206 -10.809 15.656 1.00 1.00 H new ATOM 127 N LEU A 10 -1.506 -8.353 18.864 1.00 1.00 N ATOM 128 CA LEU A 10 -2.278 -8.866 20.027 1.00 1.00 C ATOM 129 C LEU A 10 -3.100 -7.737 20.657 1.00 1.00 C ATOM 130 O LEU A 10 -4.295 -7.855 20.840 1.00 1.00 O ATOM 131 CB LEU A 10 -1.219 -9.378 21.005 1.00 1.00 C ATOM 132 CG LEU A 10 -1.427 -10.870 21.248 1.00 1.00 C ATOM 133 CD1 LEU A 10 -0.396 -11.373 22.262 1.00 1.00 C ATOM 134 CD2 LEU A 10 -2.838 -11.103 21.795 1.00 1.00 C ATOM 0 H LEU A 10 -0.570 -8.013 19.083 1.00 1.00 H new ATOM 0 HA LEU A 10 -2.984 -9.648 19.746 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -0.222 -9.200 20.603 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -1.285 -8.833 21.947 1.00 1.00 H new ATOM 0 HG LEU A 10 -1.305 -11.412 20.310 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -0.546 -12.439 22.435 1.00 1.00 H new ATOM 0 HD12 LEU A 10 0.608 -11.206 21.873 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -0.516 -10.833 23.201 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -2.989 -12.168 21.969 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -2.959 -10.561 22.733 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -3.572 -10.746 21.073 1.00 1.00 H new ATOM 146 N TYR A 11 -2.470 -6.641 20.984 1.00 1.00 N ATOM 147 CA TYR A 11 -3.221 -5.507 21.595 1.00 1.00 C ATOM 148 C TYR A 11 -4.049 -4.794 20.527 1.00 1.00 C ATOM 149 O TYR A 11 -5.225 -4.544 20.699 1.00 1.00 O ATOM 150 CB TYR A 11 -2.147 -4.574 22.158 1.00 1.00 C ATOM 151 CG TYR A 11 -2.255 -4.540 23.662 1.00 1.00 C ATOM 152 CD1 TYR A 11 -2.197 -5.731 24.395 1.00 1.00 C ATOM 153 CD2 TYR A 11 -2.414 -3.317 24.325 1.00 1.00 C ATOM 154 CE1 TYR A 11 -2.301 -5.700 25.791 1.00 1.00 C ATOM 155 CE2 TYR A 11 -2.516 -3.286 25.721 1.00 1.00 C ATOM 156 CZ TYR A 11 -2.459 -4.477 26.454 1.00 1.00 C ATOM 157 OH TYR A 11 -2.561 -4.448 27.829 1.00 1.00 O ATOM 0 H TYR A 11 -1.471 -6.482 20.855 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.914 -5.837 22.369 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.157 -4.919 21.861 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.270 -3.571 21.750 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -2.072 -6.674 23.884 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -2.458 -2.398 23.760 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -2.259 -6.619 26.356 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -2.639 -2.343 26.232 1.00 1.00 H new ATOM 0 HH TYR A 11 -2.665 -3.521 28.130 1.00 1.00 H new ATOM 167 N SER A 12 -3.443 -4.475 19.421 1.00 1.00 N ATOM 168 CA SER A 12 -4.190 -3.786 18.332 1.00 1.00 C ATOM 169 C SER A 12 -5.093 -4.789 17.608 1.00 1.00 C ATOM 170 O SER A 12 -5.843 -4.436 16.720 1.00 1.00 O ATOM 171 CB SER A 12 -3.110 -3.250 17.391 1.00 1.00 C ATOM 172 OG SER A 12 -3.122 -3.997 16.181 1.00 1.00 O ATOM 0 H SER A 12 -2.460 -4.661 19.222 1.00 1.00 H new ATOM 0 HA SER A 12 -4.833 -2.988 18.703 1.00 1.00 H new ATOM 0 HB2 SER A 12 -3.286 -2.195 17.181 1.00 1.00 H new ATOM 0 HB3 SER A 12 -2.131 -3.321 17.865 1.00 1.00 H new ATOM 0 HG SER A 12 -2.896 -4.931 16.371 1.00 1.00 H new ATOM 178 N GLY A 13 -5.026 -6.037 17.981 1.00 1.00 N ATOM 179 CA GLY A 13 -5.879 -7.061 17.316 1.00 1.00 C ATOM 180 C GLY A 13 -7.274 -7.051 17.943 1.00 1.00 C ATOM 181 O GLY A 13 -8.269 -7.219 17.266 1.00 1.00 O ATOM 0 H GLY A 13 -4.417 -6.392 18.718 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -5.948 -6.854 16.248 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -5.429 -8.048 17.421 1.00 1.00 H new ATOM 185 N TRP A 14 -7.359 -6.857 19.231 1.00 1.00 N ATOM 186 CA TRP A 14 -8.694 -6.840 19.891 1.00 1.00 C ATOM 187 C TRP A 14 -9.242 -5.413 19.946 1.00 1.00 C ATOM 188 O TRP A 14 -10.436 -5.194 19.917 1.00 1.00 O ATOM 189 CB TRP A 14 -8.457 -7.386 21.302 1.00 1.00 C ATOM 190 CG TRP A 14 -7.827 -6.339 22.170 1.00 1.00 C ATOM 191 CD1 TRP A 14 -6.514 -6.293 22.496 1.00 1.00 C ATOM 192 CD2 TRP A 14 -8.453 -5.201 22.834 1.00 1.00 C ATOM 193 NE1 TRP A 14 -6.296 -5.203 23.320 1.00 1.00 N ATOM 194 CE2 TRP A 14 -7.459 -4.498 23.556 1.00 1.00 C ATOM 195 CE3 TRP A 14 -9.773 -4.714 22.880 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -7.762 -3.356 24.299 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -10.082 -3.564 23.627 1.00 1.00 C ATOM 198 CH2 TRP A 14 -9.078 -2.887 24.335 1.00 1.00 C ATOM 0 H TRP A 14 -6.564 -6.710 19.853 1.00 1.00 H new ATOM 0 HA TRP A 14 -9.426 -7.437 19.348 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -9.403 -7.707 21.738 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -7.813 -8.264 21.255 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -5.760 -6.993 22.167 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -5.386 -4.951 23.706 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -10.553 -5.227 22.338 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -6.985 -2.839 24.842 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -11.098 -3.200 23.656 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -9.322 -2.004 24.907 1.00 1.00 H new ATOM 209 N SER A 15 -8.377 -4.441 20.026 1.00 1.00 N ATOM 210 CA SER A 15 -8.845 -3.033 20.085 1.00 1.00 C ATOM 211 C SER A 15 -8.534 -2.315 18.773 1.00 1.00 C ATOM 212 O SER A 15 -9.201 -1.372 18.399 1.00 1.00 O ATOM 213 CB SER A 15 -8.060 -2.405 21.230 1.00 1.00 C ATOM 214 OG SER A 15 -7.672 -1.087 20.868 1.00 1.00 O ATOM 0 H SER A 15 -7.365 -4.563 20.053 1.00 1.00 H new ATOM 0 HA SER A 15 -9.922 -2.964 20.238 1.00 1.00 H new ATOM 0 HB2 SER A 15 -8.669 -2.382 22.134 1.00 1.00 H new ATOM 0 HB3 SER A 15 -7.179 -3.007 21.455 1.00 1.00 H new ATOM 0 HG SER A 15 -8.069 -0.446 21.493 1.00 1.00 H new ATOM 220 N SER A 16 -7.519 -2.744 18.076 1.00 1.00 N ATOM 221 CA SER A 16 -7.167 -2.066 16.799 1.00 1.00 C ATOM 222 C SER A 16 -7.162 -0.555 17.024 1.00 1.00 C ATOM 223 O SER A 16 -7.369 0.225 16.116 1.00 1.00 O ATOM 224 CB SER A 16 -8.270 -2.467 15.822 1.00 1.00 C ATOM 225 OG SER A 16 -7.698 -3.177 14.733 1.00 1.00 O ATOM 0 H SER A 16 -6.922 -3.530 18.334 1.00 1.00 H new ATOM 0 HA SER A 16 -6.183 -2.345 16.422 1.00 1.00 H new ATOM 0 HB2 SER A 16 -9.011 -3.088 16.327 1.00 1.00 H new ATOM 0 HB3 SER A 16 -8.791 -1.581 15.460 1.00 1.00 H new ATOM 0 HG SER A 16 -7.007 -3.786 15.067 1.00 1.00 H new ATOM 231 N PHE A 17 -6.933 -0.143 18.242 1.00 1.00 N ATOM 232 CA PHE A 17 -6.919 1.309 18.555 1.00 1.00 C ATOM 233 C PHE A 17 -5.730 1.643 19.460 1.00 1.00 C ATOM 234 O PHE A 17 -5.002 2.587 19.223 1.00 1.00 O ATOM 235 CB PHE A 17 -8.235 1.561 19.290 1.00 1.00 C ATOM 236 CG PHE A 17 -8.394 3.041 19.545 1.00 1.00 C ATOM 237 CD1 PHE A 17 -7.851 3.612 20.703 1.00 1.00 C ATOM 238 CD2 PHE A 17 -9.085 3.840 18.628 1.00 1.00 C ATOM 239 CE1 PHE A 17 -7.998 4.983 20.941 1.00 1.00 C ATOM 240 CE2 PHE A 17 -9.232 5.212 18.867 1.00 1.00 C ATOM 241 CZ PHE A 17 -8.688 5.783 20.023 1.00 1.00 C ATOM 0 H PHE A 17 -6.754 -0.757 19.037 1.00 1.00 H new ATOM 0 HA PHE A 17 -6.822 1.926 17.662 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -9.072 1.191 18.697 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -8.247 1.015 20.233 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -7.319 2.994 21.412 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -9.505 3.399 17.736 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -7.579 5.424 21.833 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -9.765 5.829 18.159 1.00 1.00 H new ATOM 0 HZ PHE A 17 -8.801 6.841 20.207 1.00 1.00 H new ATOM 251 N THR A 18 -5.532 0.878 20.500 1.00 1.00 N ATOM 252 CA THR A 18 -4.394 1.154 21.423 1.00 1.00 C ATOM 253 C THR A 18 -3.125 1.469 20.626 1.00 1.00 C ATOM 254 O THR A 18 -2.374 2.362 20.966 1.00 1.00 O ATOM 255 CB THR A 18 -4.219 -0.134 22.230 1.00 1.00 C ATOM 256 OG1 THR A 18 -3.978 -1.217 21.341 1.00 1.00 O ATOM 257 CG2 THR A 18 -5.487 -0.406 23.041 1.00 1.00 C ATOM 0 H THR A 18 -6.109 0.075 20.750 1.00 1.00 H new ATOM 0 HA THR A 18 -4.583 2.015 22.065 1.00 1.00 H new ATOM 0 HB THR A 18 -3.374 -0.027 22.910 1.00 1.00 H new ATOM 0 HG1 THR A 18 -3.864 -2.043 21.855 1.00 1.00 H new ATOM 0 HG21 THR A 18 -5.362 -1.324 23.616 1.00 1.00 H new ATOM 0 HG22 THR A 18 -5.669 0.426 23.721 1.00 1.00 H new ATOM 0 HG23 THR A 18 -6.335 -0.514 22.365 1.00 1.00 H new ATOM 265 N THR A 19 -2.880 0.747 19.566 1.00 1.00 N ATOM 266 CA THR A 19 -1.658 1.014 18.752 1.00 1.00 C ATOM 267 C THR A 19 -1.658 2.464 18.259 1.00 1.00 C ATOM 268 O THR A 19 -0.622 3.039 17.990 1.00 1.00 O ATOM 269 CB THR A 19 -1.743 0.045 17.571 1.00 1.00 C ATOM 270 OG1 THR A 19 -0.539 0.112 16.820 1.00 1.00 O ATOM 271 CG2 THR A 19 -2.925 0.425 16.677 1.00 1.00 C ATOM 0 H THR A 19 -3.470 -0.013 19.229 1.00 1.00 H new ATOM 0 HA THR A 19 -0.742 0.873 19.326 1.00 1.00 H new ATOM 0 HB THR A 19 -1.886 -0.969 17.944 1.00 1.00 H new ATOM 0 HG1 THR A 19 -0.014 -0.701 16.971 1.00 1.00 H new ATOM 0 HG21 THR A 19 -2.983 -0.267 15.837 1.00 1.00 H new ATOM 0 HG22 THR A 19 -3.849 0.374 17.254 1.00 1.00 H new ATOM 0 HG23 THR A 19 -2.787 1.439 16.303 1.00 1.00 H new ATOM 279 N GLY A 20 -2.814 3.058 18.138 1.00 1.00 N ATOM 280 CA GLY A 20 -2.880 4.469 17.663 1.00 1.00 C ATOM 281 C GLY A 20 -1.826 5.306 18.391 1.00 1.00 C ATOM 282 O GLY A 20 -1.003 5.955 17.777 1.00 1.00 O ATOM 0 H GLY A 20 -3.715 2.627 18.347 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -2.711 4.509 16.587 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -3.874 4.879 17.845 1.00 1.00 H new ATOM 286 N ALA A 21 -1.847 5.296 19.696 1.00 1.00 N ATOM 287 CA ALA A 21 -0.847 6.093 20.464 1.00 1.00 C ATOM 288 C ALA A 21 0.489 5.349 20.527 1.00 1.00 C ATOM 289 O ALA A 21 1.546 5.943 20.458 1.00 1.00 O ATOM 290 CB ALA A 21 -1.447 6.233 21.864 1.00 1.00 C ATOM 0 H ALA A 21 -2.512 4.771 20.264 1.00 1.00 H new ATOM 0 HA ALA A 21 -0.649 7.061 20.004 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.770 6.809 22.494 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.407 6.746 21.799 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.593 5.244 22.298 1.00 1.00 H new ATOM 296 N SER A 22 0.451 4.050 20.658 1.00 1.00 N ATOM 297 CA SER A 22 1.718 3.270 20.726 1.00 1.00 C ATOM 298 C SER A 22 2.633 3.642 19.558 1.00 1.00 C ATOM 299 O SER A 22 3.843 3.613 19.670 1.00 1.00 O ATOM 300 CB SER A 22 1.287 1.807 20.625 1.00 1.00 C ATOM 301 OG SER A 22 0.244 1.561 21.557 1.00 1.00 O ATOM 0 H SER A 22 -0.403 3.496 20.721 1.00 1.00 H new ATOM 0 HA SER A 22 2.277 3.469 21.641 1.00 1.00 H new ATOM 0 HB2 SER A 22 0.947 1.585 19.614 1.00 1.00 H new ATOM 0 HB3 SER A 22 2.134 1.151 20.828 1.00 1.00 H new ATOM 0 HG SER A 22 -0.621 1.755 21.139 1.00 1.00 H new ATOM 307 N LYS A 23 2.066 3.989 18.438 1.00 1.00 N ATOM 308 CA LYS A 23 2.900 4.362 17.263 1.00 1.00 C ATOM 309 C LYS A 23 3.024 5.884 17.164 1.00 1.00 C ATOM 310 O LYS A 23 3.386 6.361 16.101 1.00 1.00 O ATOM 311 CB LYS A 23 2.155 3.802 16.050 1.00 1.00 C ATOM 312 CG LYS A 23 3.090 2.890 15.255 1.00 1.00 C ATOM 313 CD LYS A 23 2.317 1.659 14.778 1.00 1.00 C ATOM 314 CE LYS A 23 3.270 0.464 14.681 1.00 1.00 C ATOM 315 NZ LYS A 23 2.381 -0.727 14.573 1.00 1.00 N ATOM 316 OXT LYS A 23 2.756 6.547 18.152 1.00 1.00 O ATOM 0 H LYS A 23 1.058 4.031 18.285 1.00 1.00 H new ATOM 0 HA LYS A 23 3.913 3.966 17.335 1.00 1.00 H new ATOM 0 HB2 LYS A 23 1.276 3.245 16.375 1.00 1.00 H new ATOM 0 HB3 LYS A 23 1.801 4.617 15.419 1.00 1.00 H new ATOM 0 HG2 LYS A 23 3.501 3.428 14.401 1.00 1.00 H new ATOM 0 HG3 LYS A 23 3.933 2.586 15.875 1.00 1.00 H new ATOM 0 HD2 LYS A 23 1.505 1.435 15.470 1.00 1.00 H new ATOM 0 HD3 LYS A 23 1.863 1.855 13.807 1.00 1.00 H new ATOM 0 HE2 LYS A 23 3.924 0.549 13.813 1.00 1.00 H new ATOM 0 HE3 LYS A 23 3.913 0.399 15.559 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 2.961 -1.588 14.502 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 1.775 -0.786 15.416 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 1.786 -0.640 13.725 1.00 1.00 H new