USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 220 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 26 ASN : amide:sc= -1.27 K(o=-1.4,f=-7.6!) USER MOD Set 1.2: A 29 THR OG1 : rot -82:sc= -0.0815 USER MOD Set 2.1: A 11 SER OG : rot -120:sc= 1.23 USER MOD Set 2.2: A 27 THR OG1 : rot 59:sc= 0.462 USER MOD Single : A 13 THR OG1 : rot -55:sc= 0.154 USER MOD Single : A 15 HIS : no HD1:sc= -0.222 X(o=-0.22,f=-0.022) USER MOD Single : A 16 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00121) USER MOD Single : A 17 SER OG : rot 180:sc= 0.265 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.0461 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.24 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 170:sc= -0.188 USER MOD Single : A 36 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0076) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 10 1.555 0.790 -1.134 1.00 41.12 N ATOM 2 CA GLY A 10 1.171 -0.587 -0.883 1.00 3.45 C ATOM 3 C GLY A 10 2.171 -1.579 -1.442 1.00 41.14 C ATOM 4 O GLY A 10 3.370 -1.304 -1.488 1.00 0.22 O ATOM 0 HA2 GLY A 10 1.071 -0.743 0.191 1.00 3.45 H new ATOM 0 HA3 GLY A 10 0.192 -0.774 -1.325 1.00 3.45 H new ATOM 8 N SER A 11 1.678 -2.737 -1.868 1.00 72.34 N ATOM 9 CA SER A 11 2.537 -3.777 -2.423 1.00 4.51 C ATOM 10 C SER A 11 1.889 -4.424 -3.643 1.00 3.11 C ATOM 11 O SER A 11 2.100 -5.605 -3.918 1.00 22.23 O ATOM 12 CB SER A 11 2.835 -4.840 -1.364 1.00 72.54 C ATOM 13 OG SER A 11 4.142 -5.364 -1.521 1.00 22.10 O ATOM 0 H SER A 11 0.688 -2.979 -1.840 1.00 72.34 H new ATOM 0 HA SER A 11 3.473 -3.313 -2.735 1.00 4.51 H new ATOM 0 HB2 SER A 11 2.731 -4.406 -0.369 1.00 72.54 H new ATOM 0 HB3 SER A 11 2.105 -5.646 -1.438 1.00 72.54 H new ATOM 0 HG SER A 11 4.090 -6.330 -1.679 1.00 22.10 H new ATOM 19 N TRP A 12 1.100 -3.642 -4.370 1.00 41.32 N ATOM 20 CA TRP A 12 0.420 -4.138 -5.561 1.00 43.15 C ATOM 21 C TRP A 12 1.339 -4.078 -6.777 1.00 54.51 C ATOM 22 O TRP A 12 1.835 -3.011 -7.141 1.00 54.24 O ATOM 23 CB TRP A 12 -0.849 -3.326 -5.825 1.00 21.02 C ATOM 24 CG TRP A 12 -1.894 -3.496 -4.764 1.00 22.42 C ATOM 25 CD1 TRP A 12 -1.883 -2.958 -3.509 1.00 24.23 C ATOM 26 CD2 TRP A 12 -3.102 -4.258 -4.865 1.00 62.12 C ATOM 27 NE1 TRP A 12 -3.011 -3.340 -2.824 1.00 10.34 N ATOM 28 CE2 TRP A 12 -3.775 -4.137 -3.634 1.00 55.41 C ATOM 29 CE3 TRP A 12 -3.681 -5.029 -5.877 1.00 20.25 C ATOM 30 CZ2 TRP A 12 -4.997 -4.759 -3.390 1.00 2.33 C ATOM 31 CZ3 TRP A 12 -4.893 -5.646 -5.632 1.00 71.33 C ATOM 32 CH2 TRP A 12 -5.541 -5.508 -4.398 1.00 1.35 C ATOM 0 H TRP A 12 0.915 -2.662 -4.156 1.00 41.32 H new ATOM 0 HA TRP A 12 0.147 -5.179 -5.386 1.00 43.15 H new ATOM 0 HB2 TRP A 12 -0.587 -2.271 -5.901 1.00 21.02 H new ATOM 0 HB3 TRP A 12 -1.267 -3.621 -6.787 1.00 21.02 H new ATOM 0 HD1 TRP A 12 -1.102 -2.325 -3.113 1.00 24.23 H new ATOM 0 HE1 TRP A 12 -3.242 -3.073 -1.867 1.00 10.34 H new ATOM 0 HE3 TRP A 12 -3.190 -5.140 -6.833 1.00 20.25 H new ATOM 0 HZ2 TRP A 12 -5.498 -4.654 -2.439 1.00 2.33 H new ATOM 0 HZ3 TRP A 12 -5.349 -6.245 -6.406 1.00 71.33 H new ATOM 0 HH2 TRP A 12 -6.488 -6.002 -4.239 1.00 1.35 H new ATOM 43 N THR A 13 1.562 -5.229 -7.403 1.00 31.22 N ATOM 44 CA THR A 13 2.421 -5.307 -8.577 1.00 44.22 C ATOM 45 C THR A 13 1.603 -5.250 -9.862 1.00 62.21 C ATOM 46 O THR A 13 0.538 -5.858 -9.957 1.00 34.02 O ATOM 47 CB THR A 13 3.262 -6.598 -8.574 1.00 0.43 C ATOM 48 OG1 THR A 13 2.403 -7.742 -8.631 1.00 50.21 O ATOM 49 CG2 THR A 13 4.133 -6.673 -7.329 1.00 11.13 C ATOM 0 H THR A 13 1.159 -6.121 -7.116 1.00 31.22 H new ATOM 0 HA THR A 13 3.089 -4.447 -8.537 1.00 44.22 H new ATOM 0 HB THR A 13 3.909 -6.586 -9.451 1.00 0.43 H new ATOM 0 HG1 THR A 13 1.757 -7.703 -7.895 1.00 50.21 H new ATOM 0 HG21 THR A 13 4.718 -7.593 -7.349 1.00 11.13 H new ATOM 0 HG22 THR A 13 4.806 -5.816 -7.303 1.00 11.13 H new ATOM 0 HG23 THR A 13 3.500 -6.664 -6.441 1.00 11.13 H new ATOM 57 N GLU A 14 2.109 -4.517 -10.849 1.00 24.02 N ATOM 58 CA GLU A 14 1.424 -4.382 -12.129 1.00 14.05 C ATOM 59 C GLU A 14 1.910 -5.435 -13.120 1.00 72.11 C ATOM 60 O GLU A 14 3.008 -5.329 -13.667 1.00 50.21 O ATOM 61 CB GLU A 14 1.644 -2.982 -12.705 1.00 63.14 C ATOM 62 CG GLU A 14 0.406 -2.390 -13.356 1.00 53.24 C ATOM 63 CD GLU A 14 0.740 -1.449 -14.498 1.00 33.31 C ATOM 64 OE1 GLU A 14 1.056 -0.273 -14.225 1.00 14.51 O ATOM 65 OE2 GLU A 14 0.685 -1.891 -15.665 1.00 2.01 O ATOM 0 H GLU A 14 2.991 -4.008 -10.787 1.00 24.02 H new ATOM 0 HA GLU A 14 0.358 -4.533 -11.959 1.00 14.05 H new ATOM 0 HB2 GLU A 14 1.977 -2.318 -11.907 1.00 63.14 H new ATOM 0 HB3 GLU A 14 2.447 -3.023 -13.441 1.00 63.14 H new ATOM 0 HG2 GLU A 14 -0.225 -3.197 -13.728 1.00 53.24 H new ATOM 0 HG3 GLU A 14 -0.173 -1.853 -12.605 1.00 53.24 H new ATOM 72 N HIS A 15 1.084 -6.452 -13.346 1.00 63.15 N ATOM 73 CA HIS A 15 1.429 -7.525 -14.272 1.00 63.40 C ATOM 74 C HIS A 15 0.310 -7.750 -15.284 1.00 62.53 C ATOM 75 O HIS A 15 -0.850 -7.930 -14.914 1.00 11.54 O ATOM 76 CB HIS A 15 1.707 -8.819 -13.506 1.00 2.25 C ATOM 77 CG HIS A 15 3.158 -9.187 -13.458 1.00 42.02 C ATOM 78 ND1 HIS A 15 3.769 -9.698 -12.332 1.00 52.32 N ATOM 79 CD2 HIS A 15 4.121 -9.118 -14.408 1.00 14.35 C ATOM 80 CE1 HIS A 15 5.044 -9.925 -12.590 1.00 43.14 C ATOM 81 NE2 HIS A 15 5.283 -9.582 -13.843 1.00 43.23 N ATOM 0 H HIS A 15 0.172 -6.555 -12.901 1.00 63.15 H new ATOM 0 HA HIS A 15 2.329 -7.230 -14.811 1.00 63.40 H new ATOM 0 HB2 HIS A 15 1.333 -8.716 -12.487 1.00 2.25 H new ATOM 0 HB3 HIS A 15 1.149 -9.633 -13.970 1.00 2.25 H new ATOM 0 HD2 HIS A 15 3.998 -8.764 -15.421 1.00 14.35 H new ATOM 0 HE1 HIS A 15 5.768 -10.323 -11.895 1.00 43.14 H new ATOM 0 HE2 HIS A 15 6.185 -9.651 -14.314 1.00 43.23 H new ATOM 89 N LYS A 16 0.666 -7.739 -16.564 1.00 71.45 N ATOM 90 CA LYS A 16 -0.307 -7.943 -17.631 1.00 51.32 C ATOM 91 C LYS A 16 -0.268 -9.381 -18.136 1.00 70.44 C ATOM 92 O LYS A 16 0.804 -9.966 -18.292 1.00 42.43 O ATOM 93 CB LYS A 16 -0.036 -6.977 -18.787 1.00 70.45 C ATOM 94 CG LYS A 16 1.413 -6.965 -19.242 1.00 42.41 C ATOM 95 CD LYS A 16 1.595 -6.133 -20.501 1.00 24.22 C ATOM 96 CE LYS A 16 2.747 -6.651 -21.349 1.00 0.11 C ATOM 97 NZ LYS A 16 4.059 -6.482 -20.665 1.00 41.22 N ATOM 0 H LYS A 16 1.622 -7.591 -16.888 1.00 71.45 H new ATOM 0 HA LYS A 16 -1.300 -7.746 -17.226 1.00 51.32 H new ATOM 0 HB2 LYS A 16 -0.671 -7.246 -19.631 1.00 70.45 H new ATOM 0 HB3 LYS A 16 -0.321 -5.970 -18.482 1.00 70.45 H new ATOM 0 HG2 LYS A 16 2.042 -6.565 -18.446 1.00 42.41 H new ATOM 0 HG3 LYS A 16 1.745 -7.986 -19.428 1.00 42.41 H new ATOM 0 HD2 LYS A 16 0.675 -6.150 -21.086 1.00 24.22 H new ATOM 0 HD3 LYS A 16 1.781 -5.094 -20.228 1.00 24.22 H new ATOM 0 HE2 LYS A 16 2.587 -7.706 -21.573 1.00 0.11 H new ATOM 0 HE3 LYS A 16 2.763 -6.122 -22.302 1.00 0.11 H new ATOM 0 HZ1 LYS A 16 4.820 -6.831 -21.282 1.00 41.22 H new ATOM 0 HZ2 LYS A 16 4.216 -5.475 -20.458 1.00 41.22 H new ATOM 0 HZ3 LYS A 16 4.059 -7.022 -19.776 1.00 41.22 H new ATOM 111 N SER A 17 -1.444 -9.946 -18.392 1.00 22.33 N ATOM 112 CA SER A 17 -1.544 -11.318 -18.877 1.00 44.32 C ATOM 113 C SER A 17 -0.872 -11.462 -20.240 1.00 12.23 C ATOM 114 O SER A 17 -0.611 -10.482 -20.938 1.00 65.20 O ATOM 115 CB SER A 17 -3.010 -11.742 -18.971 1.00 74.34 C ATOM 116 OG SER A 17 -3.304 -12.281 -20.249 1.00 14.32 O ATOM 0 H SER A 17 -2.341 -9.475 -18.272 1.00 22.33 H new ATOM 0 HA SER A 17 -1.031 -11.967 -18.168 1.00 44.32 H new ATOM 0 HB2 SER A 17 -3.228 -12.483 -18.202 1.00 74.34 H new ATOM 0 HB3 SER A 17 -3.653 -10.883 -18.778 1.00 74.34 H new ATOM 0 HG SER A 17 -4.247 -12.546 -20.283 1.00 14.32 H new ATOM 122 N PRO A 18 -0.586 -12.713 -20.628 1.00 30.41 N ATOM 123 CA PRO A 18 0.058 -13.017 -21.909 1.00 60.02 C ATOM 124 C PRO A 18 -0.862 -12.754 -23.097 1.00 24.31 C ATOM 125 O PRO A 18 -0.460 -12.908 -24.251 1.00 35.34 O ATOM 126 CB PRO A 18 0.378 -14.510 -21.800 1.00 72.05 C ATOM 127 CG PRO A 18 -0.617 -15.040 -20.826 1.00 63.42 C ATOM 128 CD PRO A 18 -0.870 -13.929 -19.846 1.00 43.40 C ATOM 0 HA PRO A 18 0.933 -12.392 -22.084 1.00 60.02 H new ATOM 0 HB2 PRO A 18 0.289 -15.006 -22.767 1.00 72.05 H new ATOM 0 HB3 PRO A 18 1.398 -14.672 -21.452 1.00 72.05 H new ATOM 0 HG2 PRO A 18 -1.538 -15.333 -21.330 1.00 63.42 H new ATOM 0 HG3 PRO A 18 -0.234 -15.927 -20.320 1.00 63.42 H new ATOM 0 HD2 PRO A 18 -1.897 -13.941 -19.481 1.00 43.40 H new ATOM 0 HD3 PRO A 18 -0.221 -14.007 -18.974 1.00 43.40 H new ATOM 136 N ASP A 19 -2.096 -12.357 -22.807 1.00 45.10 N ATOM 137 CA ASP A 19 -3.072 -12.071 -23.852 1.00 30.12 C ATOM 138 C ASP A 19 -3.243 -10.567 -24.039 1.00 0.20 C ATOM 139 O ASP A 19 -3.961 -10.120 -24.932 1.00 41.24 O ATOM 140 CB ASP A 19 -4.418 -12.711 -23.510 1.00 73.42 C ATOM 141 CG ASP A 19 -5.386 -12.682 -24.677 1.00 20.21 C ATOM 142 OD1 ASP A 19 -4.952 -12.956 -25.815 1.00 64.15 O ATOM 143 OD2 ASP A 19 -6.578 -12.386 -24.451 1.00 62.33 O ATOM 0 H ASP A 19 -2.444 -12.226 -21.857 1.00 45.10 H new ATOM 0 HA ASP A 19 -2.703 -12.495 -24.786 1.00 30.12 H new ATOM 0 HB2 ASP A 19 -4.258 -13.744 -23.200 1.00 73.42 H new ATOM 0 HB3 ASP A 19 -4.860 -12.189 -22.662 1.00 73.42 H new ATOM 148 N GLY A 20 -2.578 -9.790 -23.188 1.00 75.24 N ATOM 149 CA GLY A 20 -2.671 -8.345 -23.276 1.00 52.42 C ATOM 150 C GLY A 20 -3.710 -7.772 -22.333 1.00 33.02 C ATOM 151 O GLY A 20 -4.594 -7.025 -22.752 1.00 52.40 O ATOM 0 H GLY A 20 -1.977 -10.136 -22.440 1.00 75.24 H new ATOM 0 HA2 GLY A 20 -1.699 -7.907 -23.050 1.00 52.42 H new ATOM 0 HA3 GLY A 20 -2.918 -8.062 -24.299 1.00 52.42 H new ATOM 155 N ARG A 21 -3.606 -8.124 -21.056 1.00 22.24 N ATOM 156 CA ARG A 21 -4.546 -7.642 -20.051 1.00 21.42 C ATOM 157 C ARG A 21 -3.814 -7.220 -18.780 1.00 54.52 C ATOM 158 O ARG A 21 -3.443 -8.056 -17.957 1.00 25.15 O ATOM 159 CB ARG A 21 -5.575 -8.726 -19.723 1.00 63.10 C ATOM 160 CG ARG A 21 -6.803 -8.201 -18.998 1.00 40.42 C ATOM 161 CD ARG A 21 -7.679 -7.365 -19.919 1.00 65.32 C ATOM 162 NE ARG A 21 -8.394 -6.319 -19.194 1.00 0.01 N ATOM 163 CZ ARG A 21 -9.440 -6.553 -18.408 1.00 45.45 C ATOM 164 NH1 ARG A 21 -9.889 -7.790 -18.247 1.00 43.45 N ATOM 165 NH2 ARG A 21 -10.038 -5.548 -17.782 1.00 3.43 N ATOM 0 H ARG A 21 -2.880 -8.741 -20.693 1.00 22.24 H new ATOM 0 HA ARG A 21 -5.061 -6.772 -20.459 1.00 21.42 H new ATOM 0 HB2 ARG A 21 -5.889 -9.209 -20.648 1.00 63.10 H new ATOM 0 HB3 ARG A 21 -5.101 -9.491 -19.109 1.00 63.10 H new ATOM 0 HG2 ARG A 21 -7.381 -9.038 -18.605 1.00 40.42 H new ATOM 0 HG3 ARG A 21 -6.493 -7.599 -18.144 1.00 40.42 H new ATOM 0 HD2 ARG A 21 -7.061 -6.911 -20.694 1.00 65.32 H new ATOM 0 HD3 ARG A 21 -8.397 -8.012 -20.423 1.00 65.32 H new ATOM 0 HE ARG A 21 -8.073 -5.356 -19.296 1.00 0.01 H new ATOM 0 HH11 ARG A 21 -9.432 -8.565 -18.727 1.00 43.45 H new ATOM 0 HH12 ARG A 21 -10.692 -7.967 -17.643 1.00 43.45 H new ATOM 0 HH21 ARG A 21 -9.695 -4.595 -17.904 1.00 3.43 H new ATOM 0 HH22 ARG A 21 -10.841 -5.728 -17.179 1.00 3.43 H new ATOM 179 N THR A 22 -3.610 -5.915 -18.627 1.00 51.34 N ATOM 180 CA THR A 22 -2.922 -5.380 -17.459 1.00 61.51 C ATOM 181 C THR A 22 -3.748 -5.582 -16.194 1.00 74.22 C ATOM 182 O THR A 22 -4.810 -4.980 -16.032 1.00 50.11 O ATOM 183 CB THR A 22 -2.616 -3.880 -17.625 1.00 23.02 C ATOM 184 OG1 THR A 22 -2.114 -3.625 -18.942 1.00 11.15 O ATOM 185 CG2 THR A 22 -1.600 -3.418 -16.591 1.00 42.32 C ATOM 0 H THR A 22 -3.912 -5.209 -19.298 1.00 51.34 H new ATOM 0 HA THR A 22 -1.983 -5.926 -17.368 1.00 61.51 H new ATOM 0 HB THR A 22 -3.542 -3.324 -17.476 1.00 23.02 H new ATOM 0 HG1 THR A 22 -1.924 -2.669 -19.040 1.00 11.15 H new ATOM 0 HG21 THR A 22 -1.399 -2.355 -16.728 1.00 42.32 H new ATOM 0 HG22 THR A 22 -1.997 -3.587 -15.590 1.00 42.32 H new ATOM 0 HG23 THR A 22 -0.675 -3.981 -16.714 1.00 42.32 H new ATOM 193 N TYR A 23 -3.255 -6.432 -15.300 1.00 52.22 N ATOM 194 CA TYR A 23 -3.950 -6.714 -14.050 1.00 23.04 C ATOM 195 C TYR A 23 -3.043 -6.451 -12.851 1.00 42.44 C ATOM 196 O TYR A 23 -1.821 -6.575 -12.944 1.00 34.35 O ATOM 197 CB TYR A 23 -4.435 -8.165 -14.027 1.00 44.53 C ATOM 198 CG TYR A 23 -3.315 -9.178 -14.095 1.00 21.43 C ATOM 199 CD1 TYR A 23 -2.569 -9.495 -12.966 1.00 11.33 C ATOM 200 CD2 TYR A 23 -3.002 -9.819 -15.287 1.00 31.30 C ATOM 201 CE1 TYR A 23 -1.545 -10.420 -13.022 1.00 43.25 C ATOM 202 CE2 TYR A 23 -1.981 -10.747 -15.353 1.00 5.23 C ATOM 203 CZ TYR A 23 -1.255 -11.043 -14.218 1.00 64.50 C ATOM 204 OH TYR A 23 -0.235 -11.966 -14.280 1.00 12.22 O ATOM 0 H TYR A 23 -2.377 -6.937 -15.418 1.00 52.22 H new ATOM 0 HA TYR A 23 -4.811 -6.049 -13.985 1.00 23.04 H new ATOM 0 HB2 TYR A 23 -5.011 -8.333 -13.117 1.00 44.53 H new ATOM 0 HB3 TYR A 23 -5.111 -8.327 -14.866 1.00 44.53 H new ATOM 0 HD1 TYR A 23 -2.794 -9.009 -12.028 1.00 11.33 H new ATOM 0 HD2 TYR A 23 -3.567 -9.588 -16.178 1.00 31.30 H new ATOM 0 HE1 TYR A 23 -0.975 -10.654 -12.135 1.00 43.25 H new ATOM 0 HE2 TYR A 23 -1.753 -11.238 -16.287 1.00 5.23 H new ATOM 0 HH TYR A 23 -0.162 -12.312 -15.194 1.00 12.22 H new ATOM 214 N TYR A 24 -3.650 -6.086 -11.727 1.00 62.35 N ATOM 215 CA TYR A 24 -2.899 -5.803 -10.510 1.00 64.13 C ATOM 216 C TYR A 24 -2.988 -6.970 -9.531 1.00 15.50 C ATOM 217 O TYR A 24 -4.075 -7.475 -9.248 1.00 1.02 O ATOM 218 CB TYR A 24 -3.421 -4.526 -9.849 1.00 65.32 C ATOM 219 CG TYR A 24 -3.455 -3.334 -10.778 1.00 44.12 C ATOM 220 CD1 TYR A 24 -4.496 -3.161 -11.681 1.00 72.12 C ATOM 221 CD2 TYR A 24 -2.445 -2.379 -10.752 1.00 72.21 C ATOM 222 CE1 TYR A 24 -4.531 -2.074 -12.532 1.00 42.43 C ATOM 223 CE2 TYR A 24 -2.472 -1.288 -11.598 1.00 53.35 C ATOM 224 CZ TYR A 24 -3.517 -1.140 -12.487 1.00 42.40 C ATOM 225 OH TYR A 24 -3.548 -0.054 -13.332 1.00 73.02 O ATOM 0 H TYR A 24 -4.660 -5.979 -11.634 1.00 62.35 H new ATOM 0 HA TYR A 24 -1.853 -5.661 -10.783 1.00 64.13 H new ATOM 0 HB2 TYR A 24 -4.426 -4.708 -9.469 1.00 65.32 H new ATOM 0 HB3 TYR A 24 -2.793 -4.289 -8.990 1.00 65.32 H new ATOM 0 HD1 TYR A 24 -5.292 -3.890 -11.718 1.00 72.12 H new ATOM 0 HD2 TYR A 24 -1.625 -2.492 -10.058 1.00 72.21 H new ATOM 0 HE1 TYR A 24 -5.348 -1.956 -13.229 1.00 42.43 H new ATOM 0 HE2 TYR A 24 -1.680 -0.555 -11.564 1.00 53.35 H new ATOM 0 HH TYR A 24 -2.761 0.508 -13.172 1.00 73.02 H new ATOM 235 N TYR A 25 -1.839 -7.391 -9.017 1.00 24.23 N ATOM 236 CA TYR A 25 -1.785 -8.499 -8.070 1.00 73.02 C ATOM 237 C TYR A 25 -1.151 -8.061 -6.754 1.00 2.22 C ATOM 238 O TYR A 25 0.012 -7.662 -6.715 1.00 63.02 O ATOM 239 CB TYR A 25 -0.998 -9.668 -8.665 1.00 2.23 C ATOM 240 CG TYR A 25 -0.801 -10.817 -7.702 1.00 72.32 C ATOM 241 CD1 TYR A 25 0.262 -10.826 -6.807 1.00 52.53 C ATOM 242 CD2 TYR A 25 -1.677 -11.895 -7.688 1.00 74.43 C ATOM 243 CE1 TYR A 25 0.446 -11.874 -5.927 1.00 11.14 C ATOM 244 CE2 TYR A 25 -1.502 -12.947 -6.810 1.00 60.22 C ATOM 245 CZ TYR A 25 -0.439 -12.932 -5.932 1.00 2.05 C ATOM 246 OH TYR A 25 -0.260 -13.979 -5.056 1.00 42.42 O ATOM 0 H TYR A 25 -0.931 -6.982 -9.240 1.00 24.23 H new ATOM 0 HA TYR A 25 -2.806 -8.822 -7.870 1.00 73.02 H new ATOM 0 HB2 TYR A 25 -1.519 -10.032 -9.551 1.00 2.23 H new ATOM 0 HB3 TYR A 25 -0.023 -9.309 -8.994 1.00 2.23 H new ATOM 0 HD1 TYR A 25 0.956 -9.999 -6.800 1.00 52.53 H new ATOM 0 HD2 TYR A 25 -2.510 -11.911 -8.376 1.00 74.43 H new ATOM 0 HE1 TYR A 25 1.278 -11.865 -5.239 1.00 11.14 H new ATOM 0 HE2 TYR A 25 -2.194 -13.776 -6.811 1.00 60.22 H new ATOM 0 HH TYR A 25 -0.970 -14.641 -5.188 1.00 42.42 H new ATOM 256 N ASN A 26 -1.925 -8.139 -5.676 1.00 51.14 N ATOM 257 CA ASN A 26 -1.440 -7.751 -4.357 1.00 11.31 C ATOM 258 C ASN A 26 -0.536 -8.831 -3.770 1.00 41.53 C ATOM 259 O ASN A 26 -0.938 -9.987 -3.634 1.00 2.42 O ATOM 260 CB ASN A 26 -2.617 -7.488 -3.415 1.00 21.10 C ATOM 261 CG ASN A 26 -2.190 -6.797 -2.135 1.00 5.24 C ATOM 262 OD1 ASN A 26 -2.532 -7.234 -1.036 1.00 22.21 O ATOM 263 ND2 ASN A 26 -1.438 -5.711 -2.271 1.00 43.24 N ATOM 0 H ASN A 26 -2.891 -8.467 -5.690 1.00 51.14 H new ATOM 0 HA ASN A 26 -0.859 -6.835 -4.466 1.00 11.31 H new ATOM 0 HB2 ASN A 26 -3.358 -6.874 -3.927 1.00 21.10 H new ATOM 0 HB3 ASN A 26 -3.101 -8.433 -3.170 1.00 21.10 H new ATOM 0 HD21 ASN A 26 -1.120 -5.204 -1.445 1.00 43.24 H new ATOM 0 HD22 ASN A 26 -1.178 -5.384 -3.202 1.00 43.24 H new ATOM 270 N THR A 27 0.689 -8.446 -3.424 1.00 14.42 N ATOM 271 CA THR A 27 1.650 -9.380 -2.853 1.00 4.35 C ATOM 272 C THR A 27 1.419 -9.561 -1.357 1.00 32.22 C ATOM 273 O THR A 27 2.005 -10.444 -0.732 1.00 4.02 O ATOM 274 CB THR A 27 3.098 -8.906 -3.083 1.00 21.34 C ATOM 275 OG1 THR A 27 3.398 -7.808 -2.215 1.00 11.53 O ATOM 276 CG2 THR A 27 3.307 -8.487 -4.530 1.00 71.50 C ATOM 0 H THR A 27 1.038 -7.493 -3.530 1.00 14.42 H new ATOM 0 HA THR A 27 1.502 -10.334 -3.359 1.00 4.35 H new ATOM 0 HB THR A 27 3.768 -9.737 -2.862 1.00 21.34 H new ATOM 0 HG1 THR A 27 3.280 -8.086 -1.283 1.00 11.53 H new ATOM 0 HG21 THR A 27 4.336 -8.156 -4.668 1.00 71.50 H new ATOM 0 HG22 THR A 27 3.107 -9.334 -5.187 1.00 71.50 H new ATOM 0 HG23 THR A 27 2.628 -7.670 -4.774 1.00 71.50 H new ATOM 284 N GLU A 28 0.560 -8.720 -0.789 1.00 74.33 N ATOM 285 CA GLU A 28 0.251 -8.789 0.634 1.00 24.43 C ATOM 286 C GLU A 28 -0.919 -9.734 0.892 1.00 23.34 C ATOM 287 O GLU A 28 -0.927 -10.478 1.874 1.00 10.01 O ATOM 288 CB GLU A 28 -0.075 -7.396 1.176 1.00 23.23 C ATOM 289 CG GLU A 28 -0.239 -7.354 2.686 1.00 14.32 C ATOM 290 CD GLU A 28 -0.244 -5.939 3.233 1.00 25.41 C ATOM 291 OE1 GLU A 28 0.378 -5.058 2.604 1.00 13.41 O ATOM 292 OE2 GLU A 28 -0.869 -5.715 4.291 1.00 43.23 O ATOM 0 H GLU A 28 0.066 -7.983 -1.293 1.00 74.33 H new ATOM 0 HA GLU A 28 1.129 -9.176 1.152 1.00 24.43 H new ATOM 0 HB2 GLU A 28 0.719 -6.707 0.886 1.00 23.23 H new ATOM 0 HB3 GLU A 28 -0.993 -7.039 0.709 1.00 23.23 H new ATOM 0 HG2 GLU A 28 -1.171 -7.849 2.961 1.00 14.32 H new ATOM 0 HG3 GLU A 28 0.570 -7.917 3.151 1.00 14.32 H new ATOM 299 N THR A 29 -1.907 -9.699 0.004 1.00 71.50 N ATOM 300 CA THR A 29 -3.083 -10.550 0.135 1.00 31.22 C ATOM 301 C THR A 29 -3.037 -11.709 -0.854 1.00 41.23 C ATOM 302 O THR A 29 -3.842 -12.637 -0.778 1.00 22.24 O ATOM 303 CB THR A 29 -4.382 -9.752 -0.087 1.00 4.22 C ATOM 304 OG1 THR A 29 -4.399 -9.203 -1.409 1.00 51.13 O ATOM 305 CG2 THR A 29 -4.509 -8.632 0.934 1.00 14.44 C ATOM 0 H THR A 29 -1.916 -9.090 -0.814 1.00 71.50 H new ATOM 0 HA THR A 29 -3.076 -10.943 1.152 1.00 31.22 H new ATOM 0 HB THR A 29 -5.226 -10.431 0.035 1.00 4.22 H new ATOM 0 HG1 THR A 29 -3.879 -8.373 -1.425 1.00 51.13 H new ATOM 0 HG21 THR A 29 -5.434 -8.082 0.758 1.00 14.44 H new ATOM 0 HG22 THR A 29 -4.524 -9.055 1.938 1.00 14.44 H new ATOM 0 HG23 THR A 29 -3.660 -7.955 0.839 1.00 14.44 H new ATOM 313 N LYS A 30 -2.089 -11.649 -1.784 1.00 32.43 N ATOM 314 CA LYS A 30 -1.936 -12.695 -2.788 1.00 43.15 C ATOM 315 C LYS A 30 -3.166 -12.771 -3.687 1.00 32.24 C ATOM 316 O LYS A 30 -3.551 -13.850 -4.136 1.00 64.33 O ATOM 317 CB LYS A 30 -1.699 -14.048 -2.114 1.00 65.02 C ATOM 318 CG LYS A 30 -0.676 -13.997 -0.992 1.00 34.53 C ATOM 319 CD LYS A 30 -1.344 -14.045 0.373 1.00 43.14 C ATOM 320 CE LYS A 30 -0.465 -14.745 1.399 1.00 55.45 C ATOM 321 NZ LYS A 30 0.066 -13.794 2.415 1.00 75.24 N ATOM 0 H LYS A 30 -1.416 -10.887 -1.863 1.00 32.43 H new ATOM 0 HA LYS A 30 -1.072 -12.448 -3.405 1.00 43.15 H new ATOM 0 HB2 LYS A 30 -2.644 -14.417 -1.716 1.00 65.02 H new ATOM 0 HB3 LYS A 30 -1.367 -14.765 -2.865 1.00 65.02 H new ATOM 0 HG2 LYS A 30 0.015 -14.834 -1.090 1.00 34.53 H new ATOM 0 HG3 LYS A 30 -0.086 -13.085 -1.078 1.00 34.53 H new ATOM 0 HD2 LYS A 30 -1.561 -13.031 0.709 1.00 43.14 H new ATOM 0 HD3 LYS A 30 -2.298 -14.566 0.294 1.00 43.14 H new ATOM 0 HE2 LYS A 30 -1.040 -15.526 1.897 1.00 55.45 H new ATOM 0 HE3 LYS A 30 0.366 -15.236 0.891 1.00 55.45 H new ATOM 0 HZ1 LYS A 30 0.660 -14.309 3.096 1.00 75.24 H new ATOM 0 HZ2 LYS A 30 0.636 -13.063 1.942 1.00 75.24 H new ATOM 0 HZ3 LYS A 30 -0.726 -13.344 2.917 1.00 75.24 H new ATOM 335 N GLN A 31 -3.778 -11.620 -3.944 1.00 2.41 N ATOM 336 CA GLN A 31 -4.964 -11.558 -4.789 1.00 52.43 C ATOM 337 C GLN A 31 -4.659 -10.847 -6.104 1.00 14.01 C ATOM 338 O GLN A 31 -3.595 -10.250 -6.266 1.00 13.22 O ATOM 339 CB GLN A 31 -6.100 -10.839 -4.059 1.00 2.13 C ATOM 340 CG GLN A 31 -6.579 -11.567 -2.814 1.00 33.44 C ATOM 341 CD GLN A 31 -8.061 -11.376 -2.560 1.00 15.54 C ATOM 342 OE1 GLN A 31 -8.870 -12.265 -2.829 1.00 45.31 O ATOM 343 NE2 GLN A 31 -8.427 -10.210 -2.038 1.00 20.42 N ATOM 0 H GLN A 31 -3.472 -10.718 -3.579 1.00 2.41 H new ATOM 0 HA GLN A 31 -5.274 -12.579 -5.012 1.00 52.43 H new ATOM 0 HB2 GLN A 31 -5.766 -9.840 -3.780 1.00 2.13 H new ATOM 0 HB3 GLN A 31 -6.940 -10.715 -4.743 1.00 2.13 H new ATOM 0 HG2 GLN A 31 -6.366 -12.631 -2.915 1.00 33.44 H new ATOM 0 HG3 GLN A 31 -6.017 -11.210 -1.951 1.00 33.44 H new ATOM 0 HE21 GLN A 31 -7.724 -9.501 -1.830 1.00 20.42 H new ATOM 0 HE22 GLN A 31 -9.411 -10.024 -1.845 1.00 20.42 H new ATOM 352 N SER A 32 -5.600 -10.916 -7.040 1.00 73.02 N ATOM 353 CA SER A 32 -5.430 -10.283 -8.343 1.00 14.33 C ATOM 354 C SER A 32 -6.731 -9.632 -8.804 1.00 1.31 C ATOM 355 O SER A 32 -7.821 -10.147 -8.552 1.00 41.33 O ATOM 356 CB SER A 32 -4.967 -11.311 -9.377 1.00 3.44 C ATOM 357 OG SER A 32 -6.068 -11.864 -10.075 1.00 74.11 O ATOM 0 H SER A 32 -6.488 -11.404 -6.921 1.00 73.02 H new ATOM 0 HA SER A 32 -4.670 -9.508 -8.246 1.00 14.33 H new ATOM 0 HB2 SER A 32 -4.285 -10.839 -10.084 1.00 3.44 H new ATOM 0 HB3 SER A 32 -4.411 -12.106 -8.880 1.00 3.44 H new ATOM 0 HG SER A 32 -5.745 -12.517 -10.731 1.00 74.11 H new ATOM 363 N THR A 33 -6.608 -8.494 -9.482 1.00 33.45 N ATOM 364 CA THR A 33 -7.772 -7.771 -9.978 1.00 32.05 C ATOM 365 C THR A 33 -7.472 -7.093 -11.310 1.00 22.44 C ATOM 366 O THR A 33 -6.325 -7.060 -11.755 1.00 5.03 O ATOM 367 CB THR A 33 -8.245 -6.707 -8.968 1.00 64.44 C ATOM 368 OG1 THR A 33 -9.498 -6.156 -9.388 1.00 61.41 O ATOM 369 CG2 THR A 33 -7.216 -5.595 -8.833 1.00 63.12 C ATOM 0 H THR A 33 -5.714 -8.054 -9.700 1.00 33.45 H new ATOM 0 HA THR A 33 -8.564 -8.506 -10.118 1.00 32.05 H new ATOM 0 HB THR A 33 -8.367 -7.188 -7.997 1.00 64.44 H new ATOM 0 HG1 THR A 33 -9.870 -5.604 -8.669 1.00 61.41 H new ATOM 0 HG21 THR A 33 -7.571 -4.856 -8.115 1.00 63.12 H new ATOM 0 HG22 THR A 33 -6.271 -6.014 -8.485 1.00 63.12 H new ATOM 0 HG23 THR A 33 -7.067 -5.118 -9.802 1.00 63.12 H new ATOM 377 N TRP A 34 -8.509 -6.554 -11.940 1.00 65.25 N ATOM 378 CA TRP A 34 -8.354 -5.876 -13.223 1.00 34.14 C ATOM 379 C TRP A 34 -8.324 -4.363 -13.038 1.00 13.10 C ATOM 380 O TRP A 34 -7.842 -3.633 -13.903 1.00 64.32 O ATOM 381 CB TRP A 34 -9.492 -6.264 -14.168 1.00 72.42 C ATOM 382 CG TRP A 34 -9.675 -7.746 -14.300 1.00 74.10 C ATOM 383 CD1 TRP A 34 -10.719 -8.488 -13.825 1.00 24.43 C ATOM 384 CD2 TRP A 34 -8.789 -8.665 -14.948 1.00 53.25 C ATOM 385 NE1 TRP A 34 -10.534 -9.813 -14.139 1.00 32.44 N ATOM 386 CE2 TRP A 34 -9.359 -9.948 -14.829 1.00 4.34 C ATOM 387 CE3 TRP A 34 -7.572 -8.529 -15.620 1.00 44.54 C ATOM 388 CZ2 TRP A 34 -8.750 -11.084 -15.355 1.00 1.01 C ATOM 389 CZ3 TRP A 34 -6.969 -9.657 -16.142 1.00 24.32 C ATOM 390 CH2 TRP A 34 -7.558 -10.921 -16.008 1.00 32.34 C ATOM 0 H TRP A 34 -9.465 -6.573 -11.585 1.00 65.25 H new ATOM 0 HA TRP A 34 -7.406 -6.189 -13.660 1.00 34.14 H new ATOM 0 HB2 TRP A 34 -10.421 -5.821 -13.808 1.00 72.42 H new ATOM 0 HB3 TRP A 34 -9.297 -5.840 -15.153 1.00 72.42 H new ATOM 0 HD1 TRP A 34 -11.565 -8.092 -13.283 1.00 24.43 H new ATOM 0 HE1 TRP A 34 -11.169 -10.573 -13.897 1.00 32.44 H new ATOM 0 HE3 TRP A 34 -7.110 -7.559 -15.730 1.00 44.54 H new ATOM 0 HZ2 TRP A 34 -9.202 -12.059 -15.252 1.00 1.01 H new ATOM 0 HZ3 TRP A 34 -6.027 -9.563 -16.662 1.00 24.32 H new ATOM 0 HH2 TRP A 34 -7.062 -11.784 -16.428 1.00 32.34 H new ATOM 401 N GLU A 35 -8.843 -3.899 -11.905 1.00 42.33 N ATOM 402 CA GLU A 35 -8.875 -2.471 -11.609 1.00 62.23 C ATOM 403 C GLU A 35 -7.647 -2.055 -10.804 1.00 15.03 C ATOM 404 O GLU A 35 -6.974 -2.890 -10.200 1.00 62.32 O ATOM 405 CB GLU A 35 -10.148 -2.116 -10.839 1.00 54.13 C ATOM 406 CG GLU A 35 -10.179 -2.670 -9.425 1.00 1.44 C ATOM 407 CD GLU A 35 -9.756 -1.646 -8.388 1.00 74.34 C ATOM 408 OE1 GLU A 35 -10.355 -0.551 -8.357 1.00 33.24 O ATOM 409 OE2 GLU A 35 -8.826 -1.942 -7.609 1.00 13.51 O ATOM 0 H GLU A 35 -9.246 -4.490 -11.178 1.00 42.33 H new ATOM 0 HA GLU A 35 -8.868 -1.929 -12.555 1.00 62.23 H new ATOM 0 HB2 GLU A 35 -10.247 -1.031 -10.797 1.00 54.13 H new ATOM 0 HB3 GLU A 35 -11.011 -2.494 -11.387 1.00 54.13 H new ATOM 0 HG2 GLU A 35 -11.187 -3.018 -9.197 1.00 1.44 H new ATOM 0 HG3 GLU A 35 -9.521 -3.537 -9.364 1.00 1.44 H new ATOM 416 N LYS A 36 -7.362 -0.757 -10.799 1.00 73.23 N ATOM 417 CA LYS A 36 -6.217 -0.227 -10.068 1.00 72.44 C ATOM 418 C LYS A 36 -6.590 0.078 -8.621 1.00 43.32 C ATOM 419 O LYS A 36 -7.750 0.326 -8.293 1.00 31.34 O ATOM 420 CB LYS A 36 -5.693 1.039 -10.750 1.00 23.44 C ATOM 421 CG LYS A 36 -6.763 2.090 -10.986 1.00 1.24 C ATOM 422 CD LYS A 36 -7.071 2.249 -12.465 1.00 15.51 C ATOM 423 CE LYS A 36 -8.491 2.749 -12.687 1.00 43.45 C ATOM 424 NZ LYS A 36 -8.706 4.095 -12.086 1.00 64.41 N ATOM 0 H LYS A 36 -7.909 -0.052 -11.294 1.00 73.23 H new ATOM 0 HA LYS A 36 -5.433 -0.984 -10.070 1.00 72.44 H new ATOM 0 HB2 LYS A 36 -4.901 1.470 -10.138 1.00 23.44 H new ATOM 0 HB3 LYS A 36 -5.245 0.768 -11.706 1.00 23.44 H new ATOM 0 HG2 LYS A 36 -7.672 1.812 -10.452 1.00 1.24 H new ATOM 0 HG3 LYS A 36 -6.433 3.045 -10.577 1.00 1.24 H new ATOM 0 HD2 LYS A 36 -6.364 2.948 -12.912 1.00 15.51 H new ATOM 0 HD3 LYS A 36 -6.937 1.293 -12.971 1.00 15.51 H new ATOM 0 HE2 LYS A 36 -8.698 2.792 -13.756 1.00 43.45 H new ATOM 0 HE3 LYS A 36 -9.197 2.041 -12.254 1.00 43.45 H new ATOM 0 HZ1 LYS A 36 -9.669 4.422 -12.302 1.00 64.41 H new ATOM 0 HZ2 LYS A 36 -8.583 4.038 -11.055 1.00 64.41 H new ATOM 0 HZ3 LYS A 36 -8.016 4.766 -12.481 1.00 64.41 H new ATOM 438 N PRO A 37 -5.584 0.063 -7.734 1.00 45.04 N ATOM 439 CA PRO A 37 -5.781 0.339 -6.308 1.00 70.42 C ATOM 440 C PRO A 37 -6.123 1.801 -6.042 1.00 72.43 C ATOM 441 O PRO A 37 -5.266 2.584 -5.633 1.00 52.12 O ATOM 442 CB PRO A 37 -4.427 -0.015 -5.688 1.00 31.03 C ATOM 443 CG PRO A 37 -3.446 0.155 -6.796 1.00 75.23 C ATOM 444 CD PRO A 37 -4.175 -0.224 -8.056 1.00 34.03 C ATOM 0 HA PRO A 37 -6.616 -0.227 -5.895 1.00 70.42 H new ATOM 0 HB2 PRO A 37 -4.193 0.640 -4.848 1.00 31.03 H new ATOM 0 HB3 PRO A 37 -4.421 -1.036 -5.307 1.00 31.03 H new ATOM 0 HG2 PRO A 37 -3.088 1.183 -6.846 1.00 75.23 H new ATOM 0 HG3 PRO A 37 -2.572 -0.479 -6.645 1.00 75.23 H new ATOM 0 HD2 PRO A 37 -3.831 0.359 -8.910 1.00 34.03 H new ATOM 0 HD3 PRO A 37 -4.026 -1.274 -8.306 1.00 34.03 H new ATOM 452 N ASP A 38 -7.380 2.161 -6.277 1.00 11.23 N ATOM 453 CA ASP A 38 -7.836 3.530 -6.061 1.00 21.51 C ATOM 454 C ASP A 38 -8.956 3.572 -5.026 1.00 1.30 C ATOM 455 O ASP A 38 -9.998 4.189 -5.249 1.00 44.33 O ATOM 456 CB ASP A 38 -8.317 4.143 -7.377 1.00 2.13 C ATOM 457 CG ASP A 38 -8.516 5.643 -7.278 1.00 22.24 C ATOM 458 OD1 ASP A 38 -7.512 6.363 -7.096 1.00 14.22 O ATOM 459 OD2 ASP A 38 -9.675 6.096 -7.381 1.00 72.10 O ATOM 0 H ASP A 38 -8.101 1.525 -6.617 1.00 11.23 H new ATOM 0 HA ASP A 38 -6.995 4.112 -5.684 1.00 21.51 H new ATOM 0 HB2 ASP A 38 -7.592 3.927 -8.162 1.00 2.13 H new ATOM 0 HB3 ASP A 38 -9.256 3.673 -7.672 1.00 2.13 H new ATOM 464 N ASP A 39 -8.735 2.912 -3.895 1.00 5.13 N ATOM 465 CA ASP A 39 -9.725 2.875 -2.825 1.00 21.50 C ATOM 466 C ASP A 39 -9.237 3.649 -1.605 1.00 24.12 C ATOM 467 O ASP A 39 -8.808 3.058 -0.613 1.00 23.41 O ATOM 468 CB ASP A 39 -10.033 1.428 -2.437 1.00 23.54 C ATOM 469 CG ASP A 39 -11.151 1.327 -1.418 1.00 75.24 C ATOM 470 OD1 ASP A 39 -12.212 1.950 -1.638 1.00 23.41 O ATOM 471 OD2 ASP A 39 -10.967 0.625 -0.403 1.00 32.44 O ATOM 0 H ASP A 39 -7.879 2.395 -3.695 1.00 5.13 H new ATOM 0 HA ASP A 39 -10.637 3.347 -3.191 1.00 21.50 H new ATOM 0 HB2 ASP A 39 -10.307 0.866 -3.330 1.00 23.54 H new ATOM 0 HB3 ASP A 39 -9.133 0.964 -2.032 1.00 23.54 H new TER 476 ASP A 39