USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 226 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 13 THR OG1 : rot 144:sc= 1.06 USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.0305 K(o=1.1,f=-3.9) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -166:sc= -0.011 (180deg=-0.179) USER MOD Single : A 17 SER OG : rot 136:sc= -0.379 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.538 USER MOD Single : A 23 TYR OH : rot -117:sc= 0.284 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.69 K(o=-1.7,f=-12!) USER MOD Single : A 27 THR OG1 : rot -75:sc= 0.159 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.158 X(o=-0.16,f=-0.16) USER MOD Single : A 32 SER OG : rot -73:sc= 0.749 USER MOD Single : A 33 THR OG1 : rot 170:sc= -0.317 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 6.601 0.297 -2.331 1.00 73.43 N ATOM 9 CA SER A 11 8.047 0.181 -2.472 1.00 25.11 C ATOM 10 C SER A 11 8.431 -0.118 -3.918 1.00 74.40 C ATOM 11 O SER A 11 9.536 -0.583 -4.195 1.00 22.30 O ATOM 12 CB SER A 11 8.584 -0.918 -1.552 1.00 43.43 C ATOM 13 OG SER A 11 9.366 -0.369 -0.505 1.00 72.41 O ATOM 0 HA SER A 11 8.492 1.134 -2.187 1.00 25.11 H new ATOM 0 HB2 SER A 11 7.752 -1.483 -1.131 1.00 43.43 H new ATOM 0 HB3 SER A 11 9.186 -1.619 -2.130 1.00 43.43 H new ATOM 0 HG SER A 11 9.696 -1.091 0.070 1.00 72.41 H new ATOM 19 N TRP A 12 7.509 0.151 -4.835 1.00 52.52 N ATOM 20 CA TRP A 12 7.749 -0.089 -6.254 1.00 0.34 C ATOM 21 C TRP A 12 8.473 1.092 -6.891 1.00 4.04 C ATOM 22 O TRP A 12 8.622 2.148 -6.275 1.00 50.31 O ATOM 23 CB TRP A 12 6.427 -0.344 -6.980 1.00 22.03 C ATOM 24 CG TRP A 12 5.700 -1.556 -6.481 1.00 20.00 C ATOM 25 CD1 TRP A 12 5.124 -1.719 -5.253 1.00 64.03 C ATOM 26 CD2 TRP A 12 5.473 -2.774 -7.198 1.00 31.42 C ATOM 27 NE1 TRP A 12 4.553 -2.965 -5.164 1.00 21.52 N ATOM 28 CE2 TRP A 12 4.752 -3.632 -6.344 1.00 22.03 C ATOM 29 CE3 TRP A 12 5.806 -3.224 -8.478 1.00 41.44 C ATOM 30 CZ2 TRP A 12 4.362 -4.911 -6.731 1.00 31.35 C ATOM 31 CZ3 TRP A 12 5.418 -4.494 -8.861 1.00 2.43 C ATOM 32 CH2 TRP A 12 4.702 -5.325 -7.990 1.00 33.32 C ATOM 0 H TRP A 12 6.588 0.535 -4.622 1.00 52.52 H new ATOM 0 HA TRP A 12 8.382 -0.972 -6.346 1.00 0.34 H new ATOM 0 HB2 TRP A 12 5.784 0.529 -6.867 1.00 22.03 H new ATOM 0 HB3 TRP A 12 6.622 -0.460 -8.046 1.00 22.03 H new ATOM 0 HD1 TRP A 12 5.118 -0.977 -4.468 1.00 64.03 H new ATOM 0 HE1 TRP A 12 4.060 -3.334 -4.351 1.00 21.52 H new ATOM 0 HE3 TRP A 12 6.357 -2.590 -9.157 1.00 41.44 H new ATOM 0 HZ2 TRP A 12 3.810 -5.554 -6.061 1.00 31.35 H new ATOM 0 HZ3 TRP A 12 5.671 -4.852 -9.848 1.00 2.43 H new ATOM 0 HH2 TRP A 12 4.413 -6.312 -8.319 1.00 33.32 H new ATOM 43 N THR A 13 8.923 0.907 -8.128 1.00 41.51 N ATOM 44 CA THR A 13 9.633 1.957 -8.848 1.00 12.31 C ATOM 45 C THR A 13 9.143 2.064 -10.288 1.00 4.34 C ATOM 46 O THR A 13 9.279 1.124 -11.070 1.00 2.31 O ATOM 47 CB THR A 13 11.153 1.707 -8.852 1.00 13.14 C ATOM 48 OG1 THR A 13 11.432 0.395 -9.354 1.00 1.54 O ATOM 49 CG2 THR A 13 11.729 1.853 -7.451 1.00 74.02 C ATOM 0 H THR A 13 8.808 0.040 -8.652 1.00 41.51 H new ATOM 0 HA THR A 13 9.428 2.892 -8.327 1.00 12.31 H new ATOM 0 HB THR A 13 11.620 2.450 -9.499 1.00 13.14 H new ATOM 0 HG1 THR A 13 12.257 0.415 -9.882 1.00 1.54 H new ATOM 0 HG21 THR A 13 12.804 1.672 -7.479 1.00 74.02 H new ATOM 0 HG22 THR A 13 11.540 2.862 -7.083 1.00 74.02 H new ATOM 0 HG23 THR A 13 11.256 1.130 -6.786 1.00 74.02 H new ATOM 57 N GLU A 14 8.574 3.216 -10.630 1.00 63.24 N ATOM 58 CA GLU A 14 8.065 3.444 -11.977 1.00 53.14 C ATOM 59 C GLU A 14 9.210 3.605 -12.972 1.00 44.15 C ATOM 60 O GLU A 14 9.913 4.616 -12.969 1.00 41.40 O ATOM 61 CB GLU A 14 7.172 4.687 -12.005 1.00 61.42 C ATOM 62 CG GLU A 14 6.543 4.954 -13.362 1.00 72.31 C ATOM 63 CD GLU A 14 5.892 6.321 -13.445 1.00 21.15 C ATOM 64 OE1 GLU A 14 5.061 6.636 -12.567 1.00 24.34 O ATOM 65 OE2 GLU A 14 6.213 7.076 -14.386 1.00 71.51 O ATOM 0 H GLU A 14 8.454 4.004 -9.994 1.00 63.24 H new ATOM 0 HA GLU A 14 7.475 2.574 -12.266 1.00 53.14 H new ATOM 0 HB2 GLU A 14 6.381 4.573 -11.264 1.00 61.42 H new ATOM 0 HB3 GLU A 14 7.762 5.555 -11.710 1.00 61.42 H new ATOM 0 HG2 GLU A 14 7.307 4.872 -14.135 1.00 72.31 H new ATOM 0 HG3 GLU A 14 5.797 4.187 -13.569 1.00 72.31 H new ATOM 72 N HIS A 15 9.393 2.600 -13.823 1.00 40.23 N ATOM 73 CA HIS A 15 10.453 2.629 -14.825 1.00 2.44 C ATOM 74 C HIS A 15 9.876 2.838 -16.221 1.00 73.44 C ATOM 75 O HIS A 15 8.659 2.897 -16.399 1.00 51.23 O ATOM 76 CB HIS A 15 11.260 1.331 -14.782 1.00 11.31 C ATOM 77 CG HIS A 15 12.124 1.203 -13.566 1.00 3.05 C ATOM 78 ND1 HIS A 15 13.379 1.767 -13.471 1.00 11.42 N ATOM 79 CD2 HIS A 15 11.908 0.571 -12.388 1.00 54.51 C ATOM 80 CE1 HIS A 15 13.897 1.487 -12.289 1.00 2.05 C ATOM 81 NE2 HIS A 15 13.024 0.763 -11.612 1.00 22.31 N ATOM 0 H HIS A 15 8.821 1.756 -13.839 1.00 40.23 H new ATOM 0 HA HIS A 15 11.113 3.466 -14.596 1.00 2.44 H new ATOM 0 HB2 HIS A 15 10.574 0.485 -14.821 1.00 11.31 H new ATOM 0 HB3 HIS A 15 11.888 1.273 -15.671 1.00 11.31 H new ATOM 0 HD1 HIS A 15 13.836 2.315 -14.200 1.00 11.42 H new ATOM 0 HD2 HIS A 15 11.022 0.019 -12.111 1.00 54.51 H new ATOM 0 HE1 HIS A 15 14.869 1.797 -11.936 1.00 2.05 H new ATOM 89 N LYS A 16 10.757 2.948 -17.210 1.00 55.50 N ATOM 90 CA LYS A 16 10.336 3.150 -18.591 1.00 74.44 C ATOM 91 C LYS A 16 10.887 2.051 -19.494 1.00 24.41 C ATOM 92 O LYS A 16 12.101 1.880 -19.609 1.00 30.54 O ATOM 93 CB LYS A 16 10.801 4.518 -19.094 1.00 11.21 C ATOM 94 CG LYS A 16 9.874 5.134 -20.127 1.00 53.22 C ATOM 95 CD LYS A 16 8.660 5.775 -19.476 1.00 34.33 C ATOM 96 CE LYS A 16 7.780 6.473 -20.501 1.00 73.45 C ATOM 97 NZ LYS A 16 8.464 7.645 -21.113 1.00 0.52 N ATOM 0 H LYS A 16 11.768 2.901 -17.080 1.00 55.50 H new ATOM 0 HA LYS A 16 9.247 3.110 -18.621 1.00 74.44 H new ATOM 0 HB2 LYS A 16 10.888 5.197 -18.246 1.00 11.21 H new ATOM 0 HB3 LYS A 16 11.797 4.418 -19.526 1.00 11.21 H new ATOM 0 HG2 LYS A 16 10.417 5.883 -20.703 1.00 53.22 H new ATOM 0 HG3 LYS A 16 9.549 4.366 -20.829 1.00 53.22 H new ATOM 0 HD2 LYS A 16 8.080 5.013 -18.956 1.00 34.33 H new ATOM 0 HD3 LYS A 16 8.986 6.495 -18.725 1.00 34.33 H new ATOM 0 HE2 LYS A 16 7.502 5.766 -21.283 1.00 73.45 H new ATOM 0 HE3 LYS A 16 6.856 6.800 -20.024 1.00 73.45 H new ATOM 0 HZ1 LYS A 16 7.767 8.228 -21.619 1.00 0.52 H new ATOM 0 HZ2 LYS A 16 8.914 8.213 -20.367 1.00 0.52 H new ATOM 0 HZ3 LYS A 16 9.189 7.314 -21.781 1.00 0.52 H new ATOM 111 N SER A 17 9.988 1.309 -20.133 1.00 44.34 N ATOM 112 CA SER A 17 10.386 0.225 -21.024 1.00 53.20 C ATOM 113 C SER A 17 11.201 0.758 -22.198 1.00 50.14 C ATOM 114 O SER A 17 11.141 1.938 -22.544 1.00 2.30 O ATOM 115 CB SER A 17 9.152 -0.517 -21.540 1.00 73.33 C ATOM 116 OG SER A 17 8.251 0.372 -22.178 1.00 20.05 O ATOM 0 H SER A 17 8.980 1.439 -20.050 1.00 44.34 H new ATOM 0 HA SER A 17 11.008 -0.468 -20.458 1.00 53.20 H new ATOM 0 HB2 SER A 17 9.458 -1.294 -22.240 1.00 73.33 H new ATOM 0 HB3 SER A 17 8.650 -1.015 -20.710 1.00 73.33 H new ATOM 0 HG SER A 17 7.929 -0.031 -23.011 1.00 20.05 H new ATOM 122 N PRO A 18 11.982 -0.132 -22.828 1.00 22.34 N ATOM 123 CA PRO A 18 12.825 0.224 -23.973 1.00 73.02 C ATOM 124 C PRO A 18 12.005 0.534 -25.221 1.00 43.02 C ATOM 125 O PRO A 18 12.551 0.930 -26.251 1.00 62.33 O ATOM 126 CB PRO A 18 13.676 -1.029 -24.190 1.00 65.14 C ATOM 127 CG PRO A 18 12.863 -2.143 -23.627 1.00 11.42 C ATOM 128 CD PRO A 18 12.103 -1.556 -22.470 1.00 11.54 C ATOM 0 HA PRO A 18 13.409 1.125 -23.785 1.00 73.02 H new ATOM 0 HB2 PRO A 18 13.885 -1.187 -25.248 1.00 65.14 H new ATOM 0 HB3 PRO A 18 14.638 -0.946 -23.684 1.00 65.14 H new ATOM 0 HG2 PRO A 18 12.182 -2.547 -24.376 1.00 11.42 H new ATOM 0 HG3 PRO A 18 13.500 -2.964 -23.299 1.00 11.42 H new ATOM 0 HD2 PRO A 18 11.126 -2.025 -22.352 1.00 11.54 H new ATOM 0 HD3 PRO A 18 12.637 -1.690 -21.529 1.00 11.54 H new ATOM 136 N ASP A 19 10.693 0.352 -25.122 1.00 1.41 N ATOM 137 CA ASP A 19 9.798 0.614 -26.243 1.00 11.42 C ATOM 138 C ASP A 19 9.190 2.010 -26.138 1.00 60.32 C ATOM 139 O ASP A 19 8.860 2.631 -27.147 1.00 42.42 O ATOM 140 CB ASP A 19 8.688 -0.437 -26.293 1.00 52.41 C ATOM 141 CG ASP A 19 8.114 -0.606 -27.686 1.00 71.31 C ATOM 142 OD1 ASP A 19 7.241 0.200 -28.070 1.00 45.11 O ATOM 143 OD2 ASP A 19 8.537 -1.546 -28.392 1.00 33.11 O ATOM 0 H ASP A 19 10.225 0.024 -24.277 1.00 1.41 H new ATOM 0 HA ASP A 19 10.381 0.559 -27.162 1.00 11.42 H new ATOM 0 HB2 ASP A 19 9.081 -1.393 -25.946 1.00 52.41 H new ATOM 0 HB3 ASP A 19 7.891 -0.152 -25.607 1.00 52.41 H new ATOM 148 N GLY A 20 9.044 2.496 -24.909 1.00 72.51 N ATOM 149 CA GLY A 20 8.475 3.813 -24.695 1.00 53.22 C ATOM 150 C GLY A 20 7.325 3.795 -23.707 1.00 62.13 C ATOM 151 O GLY A 20 6.682 4.818 -23.474 1.00 50.40 O ATOM 0 H GLY A 20 9.310 2.001 -24.058 1.00 72.51 H new ATOM 0 HA2 GLY A 20 9.252 4.486 -24.332 1.00 53.22 H new ATOM 0 HA3 GLY A 20 8.126 4.213 -25.647 1.00 53.22 H new ATOM 155 N ARG A 21 7.065 2.628 -23.126 1.00 52.24 N ATOM 156 CA ARG A 21 5.983 2.480 -22.160 1.00 52.35 C ATOM 157 C ARG A 21 6.481 2.743 -20.742 1.00 74.11 C ATOM 158 O ARG A 21 7.551 3.318 -20.544 1.00 43.42 O ATOM 159 CB ARG A 21 5.380 1.077 -22.249 1.00 53.31 C ATOM 160 CG ARG A 21 5.259 0.555 -23.671 1.00 51.04 C ATOM 161 CD ARG A 21 4.743 -0.875 -23.698 1.00 30.23 C ATOM 162 NE ARG A 21 3.759 -1.083 -24.757 1.00 44.12 N ATOM 163 CZ ARG A 21 3.095 -2.220 -24.930 1.00 55.22 C ATOM 164 NH1 ARG A 21 3.306 -3.246 -24.118 1.00 5.24 N ATOM 165 NH2 ARG A 21 2.215 -2.332 -25.917 1.00 41.25 N ATOM 0 H ARG A 21 7.589 1.772 -23.307 1.00 52.24 H new ATOM 0 HA ARG A 21 5.213 3.214 -22.398 1.00 52.35 H new ATOM 0 HB2 ARG A 21 5.995 0.389 -21.670 1.00 53.31 H new ATOM 0 HB3 ARG A 21 4.392 1.086 -21.789 1.00 53.31 H new ATOM 0 HG2 ARG A 21 4.585 1.197 -24.239 1.00 51.04 H new ATOM 0 HG3 ARG A 21 6.232 0.601 -24.161 1.00 51.04 H new ATOM 0 HD2 ARG A 21 5.579 -1.559 -23.841 1.00 30.23 H new ATOM 0 HD3 ARG A 21 4.295 -1.117 -22.734 1.00 30.23 H new ATOM 0 HE ARG A 21 3.572 -0.313 -25.399 1.00 44.12 H new ATOM 0 HH11 ARG A 21 3.980 -3.164 -23.357 1.00 5.24 H new ATOM 0 HH12 ARG A 21 2.794 -4.118 -24.254 1.00 5.24 H new ATOM 0 HH21 ARG A 21 2.048 -1.544 -26.543 1.00 41.25 H new ATOM 0 HH22 ARG A 21 1.705 -3.206 -26.049 1.00 41.25 H new ATOM 179 N THR A 22 5.696 2.318 -19.757 1.00 30.43 N ATOM 180 CA THR A 22 6.055 2.508 -18.357 1.00 64.12 C ATOM 181 C THR A 22 5.679 1.289 -17.522 1.00 52.43 C ATOM 182 O THR A 22 4.535 0.835 -17.550 1.00 14.52 O ATOM 183 CB THR A 22 5.369 3.754 -17.765 1.00 63.44 C ATOM 184 OG1 THR A 22 5.811 4.929 -18.453 1.00 55.34 O ATOM 185 CG2 THR A 22 5.673 3.885 -16.281 1.00 22.44 C ATOM 0 H THR A 22 4.807 1.840 -19.903 1.00 30.43 H new ATOM 0 HA THR A 22 7.136 2.647 -18.324 1.00 64.12 H new ATOM 0 HB THR A 22 4.292 3.643 -17.891 1.00 63.44 H new ATOM 0 HG1 THR A 22 5.369 5.717 -18.072 1.00 55.34 H new ATOM 0 HG21 THR A 22 5.178 4.772 -15.885 1.00 22.44 H new ATOM 0 HG22 THR A 22 5.310 3.002 -15.756 1.00 22.44 H new ATOM 0 HG23 THR A 22 6.750 3.976 -16.137 1.00 22.44 H new ATOM 193 N TYR A 23 6.647 0.764 -16.780 1.00 44.43 N ATOM 194 CA TYR A 23 6.417 -0.403 -15.938 1.00 64.51 C ATOM 195 C TYR A 23 7.040 -0.211 -14.558 1.00 75.24 C ATOM 196 O TYR A 23 8.161 0.281 -14.434 1.00 2.13 O ATOM 197 CB TYR A 23 6.994 -1.657 -16.599 1.00 54.44 C ATOM 198 CG TYR A 23 8.499 -1.757 -16.498 1.00 72.21 C ATOM 199 CD1 TYR A 23 9.320 -1.154 -17.442 1.00 4.51 C ATOM 200 CD2 TYR A 23 9.099 -2.455 -15.458 1.00 24.44 C ATOM 201 CE1 TYR A 23 10.696 -1.244 -17.354 1.00 10.45 C ATOM 202 CE2 TYR A 23 10.474 -2.549 -15.360 1.00 63.44 C ATOM 203 CZ TYR A 23 11.268 -1.942 -16.311 1.00 62.30 C ATOM 204 OH TYR A 23 12.638 -2.033 -16.219 1.00 21.23 O ATOM 0 H TYR A 23 7.599 1.128 -16.745 1.00 44.43 H new ATOM 0 HA TYR A 23 5.341 -0.525 -15.818 1.00 64.51 H new ATOM 0 HB2 TYR A 23 6.548 -2.538 -16.138 1.00 54.44 H new ATOM 0 HB3 TYR A 23 6.707 -1.668 -17.651 1.00 54.44 H new ATOM 0 HD1 TYR A 23 8.875 -0.605 -18.259 1.00 4.51 H new ATOM 0 HD2 TYR A 23 8.480 -2.933 -14.713 1.00 24.44 H new ATOM 0 HE1 TYR A 23 11.320 -0.771 -18.098 1.00 10.45 H new ATOM 0 HE2 TYR A 23 10.924 -3.094 -14.544 1.00 63.44 H new ATOM 0 HH TYR A 23 12.910 -2.971 -16.299 1.00 21.23 H new ATOM 214 N TYR A 24 6.303 -0.604 -13.525 1.00 41.30 N ATOM 215 CA TYR A 24 6.780 -0.474 -12.153 1.00 41.33 C ATOM 216 C TYR A 24 7.538 -1.724 -11.719 1.00 64.44 C ATOM 217 O TYR A 24 7.381 -2.795 -12.307 1.00 43.22 O ATOM 218 CB TYR A 24 5.607 -0.220 -11.205 1.00 71.40 C ATOM 219 CG TYR A 24 4.794 1.004 -11.561 1.00 4.23 C ATOM 220 CD1 TYR A 24 3.963 1.011 -12.674 1.00 70.10 C ATOM 221 CD2 TYR A 24 4.859 2.155 -10.784 1.00 73.43 C ATOM 222 CE1 TYR A 24 3.219 2.128 -13.003 1.00 62.44 C ATOM 223 CE2 TYR A 24 4.118 3.275 -11.105 1.00 55.22 C ATOM 224 CZ TYR A 24 3.300 3.257 -12.216 1.00 35.03 C ATOM 225 OH TYR A 24 2.561 4.372 -12.539 1.00 73.25 O ATOM 0 H TYR A 24 5.373 -1.015 -13.611 1.00 41.30 H new ATOM 0 HA TYR A 24 7.462 0.375 -12.111 1.00 41.33 H new ATOM 0 HB2 TYR A 24 4.954 -1.093 -11.207 1.00 71.40 H new ATOM 0 HB3 TYR A 24 5.989 -0.110 -10.190 1.00 71.40 H new ATOM 0 HD1 TYR A 24 3.897 0.128 -13.293 1.00 70.10 H new ATOM 0 HD2 TYR A 24 5.500 2.173 -9.915 1.00 73.43 H new ATOM 0 HE1 TYR A 24 2.578 2.117 -13.872 1.00 62.44 H new ATOM 0 HE2 TYR A 24 4.178 4.161 -10.490 1.00 55.22 H new ATOM 0 HH TYR A 24 2.732 5.079 -11.883 1.00 73.25 H new ATOM 235 N TYR A 25 8.361 -1.581 -10.686 1.00 54.21 N ATOM 236 CA TYR A 25 9.145 -2.697 -10.173 1.00 25.31 C ATOM 237 C TYR A 25 9.213 -2.661 -8.649 1.00 40.12 C ATOM 238 O TYR A 25 9.653 -1.675 -8.060 1.00 0.13 O ATOM 239 CB TYR A 25 10.558 -2.666 -10.758 1.00 64.20 C ATOM 240 CG TYR A 25 11.384 -3.885 -10.412 1.00 1.30 C ATOM 241 CD1 TYR A 25 11.936 -4.037 -9.146 1.00 32.42 C ATOM 242 CD2 TYR A 25 11.613 -4.883 -11.351 1.00 3.40 C ATOM 243 CE1 TYR A 25 12.691 -5.149 -8.825 1.00 44.42 C ATOM 244 CE2 TYR A 25 12.366 -5.998 -11.039 1.00 4.22 C ATOM 245 CZ TYR A 25 12.903 -6.126 -9.775 1.00 24.22 C ATOM 246 OH TYR A 25 13.655 -7.235 -9.460 1.00 43.13 O ATOM 0 H TYR A 25 8.502 -0.702 -10.188 1.00 54.21 H new ATOM 0 HA TYR A 25 8.654 -3.622 -10.475 1.00 25.31 H new ATOM 0 HB2 TYR A 25 10.491 -2.579 -11.842 1.00 64.20 H new ATOM 0 HB3 TYR A 25 11.072 -1.775 -10.397 1.00 64.20 H new ATOM 0 HD1 TYR A 25 11.772 -3.273 -8.400 1.00 32.42 H new ATOM 0 HD2 TYR A 25 11.195 -4.785 -12.342 1.00 3.40 H new ATOM 0 HE1 TYR A 25 13.113 -5.252 -7.836 1.00 44.42 H new ATOM 0 HE2 TYR A 25 12.533 -6.765 -11.780 1.00 4.22 H new ATOM 0 HH TYR A 25 13.707 -7.827 -10.239 1.00 43.13 H new ATOM 256 N ASN A 26 8.774 -3.745 -8.018 1.00 13.00 N ATOM 257 CA ASN A 26 8.784 -3.839 -6.563 1.00 13.34 C ATOM 258 C ASN A 26 10.197 -4.082 -6.043 1.00 4.21 C ATOM 259 O ASN A 26 10.770 -5.153 -6.245 1.00 61.20 O ATOM 260 CB ASN A 26 7.857 -4.963 -6.097 1.00 34.12 C ATOM 261 CG ASN A 26 7.489 -4.840 -4.631 1.00 4.34 C ATOM 262 OD1 ASN A 26 8.213 -4.223 -3.848 1.00 34.31 O ATOM 263 ND2 ASN A 26 6.360 -5.427 -4.252 1.00 64.41 N ATOM 0 H ASN A 26 8.407 -4.571 -8.491 1.00 13.00 H new ATOM 0 HA ASN A 26 8.426 -2.891 -6.161 1.00 13.34 H new ATOM 0 HB2 ASN A 26 6.948 -4.953 -6.699 1.00 34.12 H new ATOM 0 HB3 ASN A 26 8.342 -5.924 -6.267 1.00 34.12 H new ATOM 0 HD21 ASN A 26 6.061 -5.377 -3.278 1.00 64.41 H new ATOM 0 HD22 ASN A 26 5.791 -5.928 -4.935 1.00 64.41 H new ATOM 270 N THR A 27 10.756 -3.080 -5.371 1.00 53.41 N ATOM 271 CA THR A 27 12.102 -3.183 -4.823 1.00 31.45 C ATOM 272 C THR A 27 12.086 -3.840 -3.447 1.00 11.43 C ATOM 273 O THR A 27 13.117 -3.931 -2.781 1.00 71.33 O ATOM 274 CB THR A 27 12.771 -1.801 -4.711 1.00 45.45 C ATOM 275 OG1 THR A 27 12.483 -1.218 -3.436 1.00 5.15 O ATOM 276 CG2 THR A 27 12.289 -0.875 -5.818 1.00 34.10 C ATOM 0 H THR A 27 10.296 -2.187 -5.193 1.00 53.41 H new ATOM 0 HA THR A 27 12.677 -3.801 -5.512 1.00 31.45 H new ATOM 0 HB THR A 27 13.848 -1.935 -4.813 1.00 45.45 H new ATOM 0 HG1 THR A 27 11.556 -0.901 -3.423 1.00 5.15 H new ATOM 0 HG21 THR A 27 12.775 0.095 -5.718 1.00 34.10 H new ATOM 0 HG22 THR A 27 12.537 -1.307 -6.788 1.00 34.10 H new ATOM 0 HG23 THR A 27 11.209 -0.749 -5.742 1.00 34.10 H new ATOM 284 N GLU A 28 10.910 -4.295 -3.027 1.00 33.11 N ATOM 285 CA GLU A 28 10.761 -4.943 -1.729 1.00 61.01 C ATOM 286 C GLU A 28 10.526 -6.442 -1.893 1.00 43.10 C ATOM 287 O GLU A 28 10.961 -7.245 -1.067 1.00 1.24 O ATOM 288 CB GLU A 28 9.602 -4.316 -0.951 1.00 24.21 C ATOM 289 CG GLU A 28 9.188 -5.116 0.273 1.00 2.31 C ATOM 290 CD GLU A 28 8.488 -4.266 1.316 1.00 43.33 C ATOM 291 OE1 GLU A 28 8.558 -3.023 1.212 1.00 65.14 O ATOM 292 OE2 GLU A 28 7.871 -4.842 2.235 1.00 21.32 O ATOM 0 H GLU A 28 10.047 -4.227 -3.566 1.00 33.11 H new ATOM 0 HA GLU A 28 11.685 -4.797 -1.170 1.00 61.01 H new ATOM 0 HB2 GLU A 28 9.886 -3.311 -0.639 1.00 24.21 H new ATOM 0 HB3 GLU A 28 8.744 -4.213 -1.615 1.00 24.21 H new ATOM 0 HG2 GLU A 28 8.526 -5.926 -0.034 1.00 2.31 H new ATOM 0 HG3 GLU A 28 10.071 -5.576 0.717 1.00 2.31 H new ATOM 299 N THR A 29 9.834 -6.813 -2.966 1.00 44.20 N ATOM 300 CA THR A 29 9.539 -8.214 -3.239 1.00 4.34 C ATOM 301 C THR A 29 10.138 -8.653 -4.570 1.00 52.42 C ATOM 302 O THR A 29 10.008 -9.810 -4.970 1.00 2.11 O ATOM 303 CB THR A 29 8.021 -8.474 -3.260 1.00 64.41 C ATOM 304 OG1 THR A 29 7.743 -9.790 -2.768 1.00 63.24 O ATOM 305 CG2 THR A 29 7.467 -8.326 -4.669 1.00 32.12 C ATOM 0 H THR A 29 9.467 -6.162 -3.660 1.00 44.20 H new ATOM 0 HA THR A 29 9.988 -8.795 -2.433 1.00 4.34 H new ATOM 0 HB THR A 29 7.539 -7.737 -2.618 1.00 64.41 H new ATOM 0 HG1 THR A 29 6.776 -9.947 -2.783 1.00 63.24 H new ATOM 0 HG21 THR A 29 6.393 -8.514 -4.659 1.00 32.12 H new ATOM 0 HG22 THR A 29 7.655 -7.315 -5.030 1.00 32.12 H new ATOM 0 HG23 THR A 29 7.955 -9.043 -5.329 1.00 32.12 H new ATOM 313 N LYS A 30 10.794 -7.722 -5.254 1.00 3.50 N ATOM 314 CA LYS A 30 11.415 -8.012 -6.541 1.00 4.02 C ATOM 315 C LYS A 30 10.368 -8.431 -7.568 1.00 5.10 C ATOM 316 O LYS A 30 10.352 -9.576 -8.018 1.00 62.13 O ATOM 317 CB LYS A 30 12.464 -9.116 -6.387 1.00 3.44 C ATOM 318 CG LYS A 30 13.641 -8.718 -5.512 1.00 61.43 C ATOM 319 CD LYS A 30 13.420 -9.119 -4.063 1.00 73.15 C ATOM 320 CE LYS A 30 14.539 -8.612 -3.167 1.00 42.35 C ATOM 321 NZ LYS A 30 15.661 -9.587 -3.075 1.00 40.34 N ATOM 0 H LYS A 30 10.909 -6.759 -4.938 1.00 3.50 H new ATOM 0 HA LYS A 30 11.902 -7.103 -6.894 1.00 4.02 H new ATOM 0 HB2 LYS A 30 11.989 -10.001 -5.963 1.00 3.44 H new ATOM 0 HB3 LYS A 30 12.833 -9.395 -7.374 1.00 3.44 H new ATOM 0 HG2 LYS A 30 14.550 -9.190 -5.886 1.00 61.43 H new ATOM 0 HG3 LYS A 30 13.793 -7.640 -5.573 1.00 61.43 H new ATOM 0 HD2 LYS A 30 12.466 -8.721 -3.716 1.00 73.15 H new ATOM 0 HD3 LYS A 30 13.358 -10.205 -3.990 1.00 73.15 H new ATOM 0 HE2 LYS A 30 14.913 -7.664 -3.554 1.00 42.35 H new ATOM 0 HE3 LYS A 30 14.145 -8.416 -2.170 1.00 42.35 H new ATOM 0 HZ1 LYS A 30 16.403 -9.204 -2.455 1.00 40.34 H new ATOM 0 HZ2 LYS A 30 15.310 -10.484 -2.682 1.00 40.34 H new ATOM 0 HZ3 LYS A 30 16.054 -9.755 -4.023 1.00 40.34 H new ATOM 335 N GLN A 31 9.498 -7.496 -7.934 1.00 41.34 N ATOM 336 CA GLN A 31 8.449 -7.769 -8.909 1.00 71.33 C ATOM 337 C GLN A 31 8.391 -6.673 -9.968 1.00 74.33 C ATOM 338 O GLN A 31 9.221 -5.765 -9.982 1.00 11.34 O ATOM 339 CB GLN A 31 7.094 -7.892 -8.211 1.00 33.44 C ATOM 340 CG GLN A 31 6.456 -9.265 -8.357 1.00 3.35 C ATOM 341 CD GLN A 31 5.498 -9.342 -9.529 1.00 3.41 C ATOM 342 OE1 GLN A 31 5.823 -9.904 -10.575 1.00 41.31 O ATOM 343 NE2 GLN A 31 4.309 -8.775 -9.360 1.00 20.41 N ATOM 0 H GLN A 31 9.499 -6.543 -7.570 1.00 41.34 H new ATOM 0 HA GLN A 31 8.683 -8.713 -9.402 1.00 71.33 H new ATOM 0 HB2 GLN A 31 7.219 -7.670 -7.151 1.00 33.44 H new ATOM 0 HB3 GLN A 31 6.416 -7.141 -8.617 1.00 33.44 H new ATOM 0 HG2 GLN A 31 7.238 -10.013 -8.483 1.00 3.35 H new ATOM 0 HG3 GLN A 31 5.922 -9.513 -7.440 1.00 3.35 H new ATOM 0 HE21 GLN A 31 4.082 -8.320 -8.476 1.00 20.41 H new ATOM 0 HE22 GLN A 31 3.623 -8.795 -10.114 1.00 20.41 H new ATOM 352 N SER A 32 7.404 -6.766 -10.855 1.00 5.42 N ATOM 353 CA SER A 32 7.240 -5.784 -11.921 1.00 24.05 C ATOM 354 C SER A 32 5.818 -5.814 -12.473 1.00 25.33 C ATOM 355 O SER A 32 5.117 -6.820 -12.361 1.00 31.32 O ATOM 356 CB SER A 32 8.242 -6.049 -13.046 1.00 24.32 C ATOM 357 OG SER A 32 9.403 -6.696 -12.553 1.00 71.42 O ATOM 0 H SER A 32 6.707 -7.511 -10.856 1.00 5.42 H new ATOM 0 HA SER A 32 7.428 -4.795 -11.503 1.00 24.05 H new ATOM 0 HB2 SER A 32 7.776 -6.666 -13.814 1.00 24.32 H new ATOM 0 HB3 SER A 32 8.520 -5.107 -13.519 1.00 24.32 H new ATOM 0 HG SER A 32 9.943 -6.056 -12.044 1.00 71.42 H new ATOM 363 N THR A 33 5.398 -4.703 -13.070 1.00 64.31 N ATOM 364 CA THR A 33 4.061 -4.600 -13.639 1.00 73.41 C ATOM 365 C THR A 33 3.962 -3.424 -14.603 1.00 44.14 C ATOM 366 O THR A 33 4.836 -2.557 -14.631 1.00 23.30 O ATOM 367 CB THR A 33 2.994 -4.439 -12.540 1.00 34.10 C ATOM 368 OG1 THR A 33 1.693 -4.338 -13.131 1.00 1.02 O ATOM 369 CG2 THR A 33 3.270 -3.205 -11.695 1.00 15.32 C ATOM 0 H THR A 33 5.965 -3.862 -13.172 1.00 64.31 H new ATOM 0 HA THR A 33 3.877 -5.527 -14.182 1.00 73.41 H new ATOM 0 HB THR A 33 3.032 -5.317 -11.896 1.00 34.10 H new ATOM 0 HG1 THR A 33 1.010 -4.398 -12.431 1.00 1.02 H new ATOM 0 HG21 THR A 33 2.504 -3.112 -10.926 1.00 15.32 H new ATOM 0 HG22 THR A 33 4.248 -3.298 -11.223 1.00 15.32 H new ATOM 0 HG23 THR A 33 3.256 -2.319 -12.330 1.00 15.32 H new ATOM 377 N TRP A 34 2.894 -3.399 -15.392 1.00 21.31 N ATOM 378 CA TRP A 34 2.682 -2.327 -16.358 1.00 31.30 C ATOM 379 C TRP A 34 1.730 -1.274 -15.802 1.00 30.10 C ATOM 380 O TRP A 34 1.497 -0.242 -16.431 1.00 24.24 O ATOM 381 CB TRP A 34 2.127 -2.894 -17.666 1.00 25.10 C ATOM 382 CG TRP A 34 3.136 -3.682 -18.446 1.00 74.24 C ATOM 383 CD1 TRP A 34 3.147 -5.034 -18.641 1.00 14.11 C ATOM 384 CD2 TRP A 34 4.280 -3.166 -19.135 1.00 21.44 C ATOM 385 NE1 TRP A 34 4.229 -5.389 -19.409 1.00 23.52 N ATOM 386 CE2 TRP A 34 4.940 -4.262 -19.725 1.00 52.03 C ATOM 387 CE3 TRP A 34 4.811 -1.886 -19.311 1.00 52.23 C ATOM 388 CZ2 TRP A 34 6.102 -4.113 -20.477 1.00 61.43 C ATOM 389 CZ3 TRP A 34 5.965 -1.740 -20.058 1.00 34.03 C ATOM 390 CH2 TRP A 34 6.600 -2.848 -20.634 1.00 34.31 C ATOM 0 H TRP A 34 2.161 -4.109 -15.382 1.00 21.31 H new ATOM 0 HA TRP A 34 3.644 -1.853 -16.554 1.00 31.30 H new ATOM 0 HB2 TRP A 34 1.271 -3.532 -17.443 1.00 25.10 H new ATOM 0 HB3 TRP A 34 1.761 -2.074 -18.283 1.00 25.10 H new ATOM 0 HD1 TRP A 34 2.413 -5.722 -18.249 1.00 14.11 H new ATOM 0 HE1 TRP A 34 4.465 -6.339 -19.697 1.00 23.52 H new ATOM 0 HE3 TRP A 34 4.329 -1.026 -18.871 1.00 52.23 H new ATOM 0 HZ2 TRP A 34 6.593 -4.966 -20.921 1.00 61.43 H new ATOM 0 HZ3 TRP A 34 6.384 -0.755 -20.200 1.00 34.03 H new ATOM 0 HH2 TRP A 34 7.500 -2.701 -21.213 1.00 34.31 H new ATOM 401 N GLU A 35 1.183 -1.542 -14.620 1.00 52.43 N ATOM 402 CA GLU A 35 0.255 -0.615 -13.981 1.00 64.44 C ATOM 403 C GLU A 35 0.821 -0.105 -12.659 1.00 53.11 C ATOM 404 O GLU A 35 1.721 -0.713 -12.079 1.00 40.44 O ATOM 405 CB GLU A 35 -1.095 -1.294 -13.743 1.00 71.12 C ATOM 406 CG GLU A 35 -0.978 -2.710 -13.204 1.00 51.12 C ATOM 407 CD GLU A 35 -2.329 -3.350 -12.948 1.00 24.02 C ATOM 408 OE1 GLU A 35 -3.264 -3.095 -13.735 1.00 31.30 O ATOM 409 OE2 GLU A 35 -2.450 -4.105 -11.961 1.00 12.14 O ATOM 0 H GLU A 35 1.366 -2.392 -14.086 1.00 52.43 H new ATOM 0 HA GLU A 35 0.113 0.235 -14.648 1.00 64.44 H new ATOM 0 HB2 GLU A 35 -1.675 -0.694 -13.042 1.00 71.12 H new ATOM 0 HB3 GLU A 35 -1.651 -1.316 -14.680 1.00 71.12 H new ATOM 0 HG2 GLU A 35 -0.420 -3.320 -13.914 1.00 51.12 H new ATOM 0 HG3 GLU A 35 -0.405 -2.696 -12.277 1.00 51.12 H new ATOM 509 N ALA B 4 19.013 -1.081 -15.616 1.00 43.24 N ATOM 510 CA ALA B 4 17.605 -1.054 -15.240 1.00 24.40 C ATOM 511 C ALA B 4 17.073 -2.464 -15.009 1.00 35.34 C ATOM 512 O ALA B 4 17.642 -3.453 -15.471 1.00 40.14 O ATOM 513 CB ALA B 4 16.786 -0.347 -16.310 1.00 23.54 C ATOM 0 HA ALA B 4 17.514 -0.501 -14.305 1.00 24.40 H new ATOM 0 HB1 ALA B 4 15.737 -0.334 -16.016 1.00 23.54 H new ATOM 0 HB2 ALA B 4 17.143 0.676 -16.425 1.00 23.54 H new ATOM 0 HB3 ALA B 4 16.891 -0.876 -17.257 1.00 23.54 H new ATOM 519 N PRO B 5 15.954 -2.562 -14.275 1.00 30.02 N ATOM 520 CA PRO B 5 15.320 -3.847 -13.965 1.00 40.02 C ATOM 521 C PRO B 5 14.688 -4.492 -15.194 1.00 35.24 C ATOM 522 O PRO B 5 14.537 -3.868 -16.244 1.00 61.22 O ATOM 523 CB PRO B 5 14.243 -3.474 -12.943 1.00 24.21 C ATOM 524 CG PRO B 5 13.934 -2.044 -13.223 1.00 74.34 C ATOM 525 CD PRO B 5 15.222 -1.425 -13.691 1.00 73.52 C ATOM 0 HA PRO B 5 16.040 -4.579 -13.598 1.00 40.02 H new ATOM 0 HB2 PRO B 5 13.357 -4.100 -13.055 1.00 24.21 H new ATOM 0 HB3 PRO B 5 14.602 -3.609 -11.923 1.00 24.21 H new ATOM 0 HG2 PRO B 5 13.159 -1.954 -13.984 1.00 74.34 H new ATOM 0 HG3 PRO B 5 13.563 -1.543 -12.329 1.00 74.34 H new ATOM 0 HD2 PRO B 5 15.047 -0.640 -14.426 1.00 73.52 H new ATOM 0 HD3 PRO B 5 15.773 -0.973 -12.867 1.00 73.52 H new ATOM 533 N PRO B 6 14.307 -5.772 -15.061 1.00 42.43 N ATOM 534 CA PRO B 6 13.684 -6.529 -16.151 1.00 14.33 C ATOM 535 C PRO B 6 12.274 -6.040 -16.464 1.00 14.53 C ATOM 536 O PRO B 6 11.774 -5.107 -15.832 1.00 65.13 O ATOM 537 CB PRO B 6 13.645 -7.961 -15.611 1.00 3.40 C ATOM 538 CG PRO B 6 13.641 -7.807 -14.129 1.00 53.12 C ATOM 539 CD PRO B 6 14.456 -6.577 -13.838 1.00 20.41 C ATOM 0 HA PRO B 6 14.235 -6.426 -17.086 1.00 14.33 H new ATOM 0 HB2 PRO B 6 12.757 -8.490 -15.956 1.00 3.40 H new ATOM 0 HB3 PRO B 6 14.509 -8.535 -15.947 1.00 3.40 H new ATOM 0 HG2 PRO B 6 12.624 -7.700 -13.751 1.00 53.12 H new ATOM 0 HG3 PRO B 6 14.071 -8.684 -13.644 1.00 53.12 H new ATOM 0 HD2 PRO B 6 14.085 -6.047 -12.961 1.00 20.41 H new ATOM 0 HD3 PRO B 6 15.500 -6.823 -13.644 1.00 20.41 H new ATOM 547 N LEU B 7 11.636 -6.674 -17.441 1.00 53.00 N ATOM 548 CA LEU B 7 10.282 -6.304 -17.838 1.00 14.54 C ATOM 549 C LEU B 7 9.258 -7.270 -17.250 1.00 64.33 C ATOM 550 O LEU B 7 9.500 -8.472 -17.130 1.00 45.53 O ATOM 551 CB LEU B 7 10.163 -6.282 -19.363 1.00 25.34 C ATOM 552 CG LEU B 7 9.778 -4.941 -19.987 1.00 73.13 C ATOM 553 CD1 LEU B 7 10.672 -3.830 -19.460 1.00 40.33 C ATOM 554 CD2 LEU B 7 9.857 -5.017 -21.505 1.00 72.31 C ATOM 0 H LEU B 7 12.035 -7.447 -17.973 1.00 53.00 H new ATOM 0 HA LEU B 7 10.077 -5.306 -17.450 1.00 14.54 H new ATOM 0 HB2 LEU B 7 11.117 -6.596 -19.786 1.00 25.34 H new ATOM 0 HB3 LEU B 7 9.422 -7.024 -19.660 1.00 25.34 H new ATOM 0 HG LEU B 7 8.749 -4.714 -19.707 1.00 73.13 H new ATOM 0 HD11 LEU B 7 10.383 -2.883 -19.916 1.00 40.33 H new ATOM 0 HD12 LEU B 7 10.565 -3.759 -18.378 1.00 40.33 H new ATOM 0 HD13 LEU B 7 11.710 -4.050 -19.708 1.00 40.33 H new ATOM 0 HD21 LEU B 7 9.580 -4.053 -21.932 1.00 72.31 H new ATOM 0 HD22 LEU B 7 10.875 -5.267 -21.804 1.00 72.31 H new ATOM 0 HD23 LEU B 7 9.173 -5.785 -21.867 1.00 72.31 H new ATOM 566 N PRO B 8 8.086 -6.737 -16.877 1.00 11.41 N ATOM 567 CA PRO B 8 7.001 -7.535 -16.299 1.00 21.23 C ATOM 568 C PRO B 8 6.362 -8.470 -17.320 1.00 31.45 C ATOM 569 O PRO B 8 6.566 -8.322 -18.524 1.00 51.35 O ATOM 570 CB PRO B 8 5.993 -6.481 -15.835 1.00 10.22 C ATOM 571 CG PRO B 8 6.253 -5.300 -16.705 1.00 15.20 C ATOM 572 CD PRO B 8 7.729 -5.313 -16.991 1.00 53.41 C ATOM 0 HA PRO B 8 7.355 -8.186 -15.500 1.00 21.23 H new ATOM 0 HB2 PRO B 8 4.969 -6.837 -15.946 1.00 10.22 H new ATOM 0 HB3 PRO B 8 6.133 -6.236 -14.782 1.00 10.22 H new ATOM 0 HG2 PRO B 8 5.676 -5.361 -17.628 1.00 15.20 H new ATOM 0 HG3 PRO B 8 5.960 -4.376 -16.206 1.00 15.20 H new ATOM 0 HD2 PRO B 8 7.949 -4.922 -17.984 1.00 53.41 H new ATOM 0 HD3 PRO B 8 8.282 -4.702 -16.278 1.00 53.41 H new