USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=12 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= -1.33 K(o=-1.2,f=-7.2!) USER MOD Set 1.2: A 29 THR OG1 : rot -82:sc= 0.12 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -54:sc= 0.061 USER MOD Single : A 15 HIS : no HD1:sc= -0.216 X(o=-0.22,f=-0.028) USER MOD Single : A 16 LYS NZ :NH3+ -158:sc= -0.0982 (180deg=-0.552) USER MOD Single : A 17 SER OG : rot 180:sc= 0.263 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 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.124 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.102 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc=-0.00726 X(o=-0.0073,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.148 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 10 1.536 0.602 -1.798 1.00 44.54 N ATOM 2 CA GLY A 10 1.741 -0.463 -0.835 1.00 15.05 C ATOM 3 C GLY A 10 2.624 -1.571 -1.373 1.00 54.03 C ATOM 4 O GLY A 10 3.844 -1.424 -1.441 1.00 52.25 O ATOM 0 HA2 GLY A 10 2.191 -0.050 0.068 1.00 15.05 H new ATOM 0 HA3 GLY A 10 0.775 -0.879 -0.548 1.00 15.05 H new ATOM 8 N SER A 11 2.006 -2.684 -1.756 1.00 24.32 N ATOM 9 CA SER A 11 2.745 -3.824 -2.286 1.00 61.21 C ATOM 10 C SER A 11 2.022 -4.430 -3.485 1.00 33.32 C ATOM 11 O SER A 11 2.095 -5.636 -3.723 1.00 15.12 O ATOM 12 CB SER A 11 2.935 -4.886 -1.201 1.00 0.53 C ATOM 13 OG SER A 11 3.048 -4.290 0.080 1.00 21.34 O ATOM 0 H SER A 11 0.996 -2.820 -1.709 1.00 24.32 H new ATOM 0 HA SER A 11 3.723 -3.471 -2.613 1.00 61.21 H new ATOM 0 HB2 SER A 11 2.092 -5.576 -1.211 1.00 0.53 H new ATOM 0 HB3 SER A 11 3.829 -5.472 -1.413 1.00 0.53 H new ATOM 0 HG SER A 11 3.167 -4.989 0.757 1.00 21.34 H new ATOM 19 N TRP A 12 1.324 -3.586 -4.236 1.00 4.54 N ATOM 20 CA TRP A 12 0.587 -4.037 -5.410 1.00 71.02 C ATOM 21 C TRP A 12 1.466 -3.993 -6.655 1.00 41.31 C ATOM 22 O TRP A 12 1.956 -2.932 -7.044 1.00 64.24 O ATOM 23 CB TRP A 12 -0.658 -3.174 -5.619 1.00 52.41 C ATOM 24 CG TRP A 12 -1.662 -3.302 -4.514 1.00 35.20 C ATOM 25 CD1 TRP A 12 -1.549 -2.816 -3.243 1.00 30.23 C ATOM 26 CD2 TRP A 12 -2.931 -3.962 -4.582 1.00 15.32 C ATOM 27 NE1 TRP A 12 -2.671 -3.134 -2.516 1.00 52.11 N ATOM 28 CE2 TRP A 12 -3.535 -3.836 -3.315 1.00 43.40 C ATOM 29 CE3 TRP A 12 -3.618 -4.644 -5.590 1.00 21.45 C ATOM 30 CZ2 TRP A 12 -4.790 -4.368 -3.032 1.00 65.41 C ATOM 31 CZ3 TRP A 12 -4.863 -5.173 -5.307 1.00 50.10 C ATOM 32 CH2 TRP A 12 -5.439 -5.032 -4.037 1.00 61.04 C ATOM 0 H TRP A 12 1.253 -2.585 -4.053 1.00 4.54 H new ATOM 0 HA TRP A 12 0.281 -5.069 -5.241 1.00 71.02 H new ATOM 0 HB2 TRP A 12 -0.357 -2.130 -5.708 1.00 52.41 H new ATOM 0 HB3 TRP A 12 -1.129 -3.451 -6.562 1.00 52.41 H new ATOM 0 HD1 TRP A 12 -0.702 -2.263 -2.865 1.00 30.23 H new ATOM 0 HE1 TRP A 12 -2.834 -2.887 -1.540 1.00 52.11 H new ATOM 0 HE3 TRP A 12 -3.184 -4.756 -6.573 1.00 21.45 H new ATOM 0 HZ2 TRP A 12 -5.235 -4.260 -2.054 1.00 65.41 H new ATOM 0 HZ3 TRP A 12 -5.401 -5.704 -6.078 1.00 50.10 H new ATOM 0 HH2 TRP A 12 -6.414 -5.456 -3.848 1.00 61.04 H new ATOM 43 N THR A 13 1.662 -5.151 -7.278 1.00 4.05 N ATOM 44 CA THR A 13 2.483 -5.244 -8.478 1.00 44.01 C ATOM 45 C THR A 13 1.624 -5.205 -9.736 1.00 72.54 C ATOM 46 O THR A 13 0.510 -5.728 -9.754 1.00 20.32 O ATOM 47 CB THR A 13 3.325 -6.534 -8.484 1.00 42.14 C ATOM 48 OG1 THR A 13 2.468 -7.678 -8.561 1.00 33.21 O ATOM 49 CG2 THR A 13 4.188 -6.623 -7.235 1.00 21.12 C ATOM 0 H THR A 13 1.263 -6.038 -6.971 1.00 4.05 H new ATOM 0 HA THR A 13 3.151 -4.383 -8.471 1.00 44.01 H new ATOM 0 HB THR A 13 3.978 -6.511 -9.356 1.00 42.14 H new ATOM 0 HG1 THR A 13 1.803 -7.638 -7.842 1.00 33.21 H new ATOM 0 HG21 THR A 13 4.773 -7.542 -7.262 1.00 21.12 H new ATOM 0 HG22 THR A 13 4.860 -5.766 -7.195 1.00 21.12 H new ATOM 0 HG23 THR A 13 3.550 -6.625 -6.351 1.00 21.12 H new ATOM 57 N GLU A 14 2.149 -4.584 -10.788 1.00 12.45 N ATOM 58 CA GLU A 14 1.428 -4.478 -12.050 1.00 54.34 C ATOM 59 C GLU A 14 1.930 -5.514 -13.052 1.00 53.52 C ATOM 60 O GLU A 14 3.048 -5.414 -13.557 1.00 43.23 O ATOM 61 CB GLU A 14 1.580 -3.072 -12.634 1.00 44.42 C ATOM 62 CG GLU A 14 0.333 -2.566 -13.339 1.00 72.43 C ATOM 63 CD GLU A 14 0.620 -1.409 -14.276 1.00 23.01 C ATOM 64 OE1 GLU A 14 1.684 -0.772 -14.122 1.00 35.12 O ATOM 65 OE2 GLU A 14 -0.217 -1.140 -15.162 1.00 72.01 O ATOM 0 H GLU A 14 3.071 -4.147 -10.791 1.00 12.45 H new ATOM 0 HA GLU A 14 0.373 -4.669 -11.853 1.00 54.34 H new ATOM 0 HB2 GLU A 14 1.839 -2.381 -11.832 1.00 44.42 H new ATOM 0 HB3 GLU A 14 2.412 -3.069 -13.339 1.00 44.42 H new ATOM 0 HG2 GLU A 14 -0.117 -3.383 -13.904 1.00 72.43 H new ATOM 0 HG3 GLU A 14 -0.399 -2.252 -12.594 1.00 72.43 H new ATOM 72 N HIS A 15 1.095 -6.508 -13.335 1.00 35.44 N ATOM 73 CA HIS A 15 1.453 -7.563 -14.276 1.00 32.41 C ATOM 74 C HIS A 15 0.340 -7.781 -15.297 1.00 45.13 C ATOM 75 O HIS A 15 -0.819 -7.980 -14.935 1.00 73.33 O ATOM 76 CB HIS A 15 1.738 -8.867 -13.529 1.00 53.04 C ATOM 77 CG HIS A 15 3.179 -9.274 -13.563 1.00 53.11 C ATOM 78 ND1 HIS A 15 3.830 -9.826 -12.481 1.00 23.05 N ATOM 79 CD2 HIS A 15 4.094 -9.208 -14.558 1.00 2.01 C ATOM 80 CE1 HIS A 15 5.085 -10.080 -12.807 1.00 73.44 C ATOM 81 NE2 HIS A 15 5.270 -9.715 -14.063 1.00 25.00 N ATOM 0 H HIS A 15 0.166 -6.605 -12.926 1.00 35.44 H new ATOM 0 HA HIS A 15 2.353 -7.253 -14.806 1.00 32.41 H new ATOM 0 HB2 HIS A 15 1.424 -8.757 -12.491 1.00 53.04 H new ATOM 0 HB3 HIS A 15 1.134 -9.664 -13.962 1.00 53.04 H new ATOM 0 HD2 HIS A 15 3.930 -8.828 -15.555 1.00 2.01 H new ATOM 0 HE1 HIS A 15 5.832 -10.512 -12.158 1.00 73.44 H new ATOM 0 HE2 HIS A 15 6.145 -9.797 -14.581 1.00 25.00 H new ATOM 89 N LYS A 16 0.701 -7.740 -16.575 1.00 63.44 N ATOM 90 CA LYS A 16 -0.265 -7.933 -17.650 1.00 61.42 C ATOM 91 C LYS A 16 -0.227 -9.369 -18.165 1.00 12.14 C ATOM 92 O LYS A 16 0.844 -9.957 -18.313 1.00 31.22 O ATOM 93 CB LYS A 16 0.017 -6.961 -18.798 1.00 63.52 C ATOM 94 CG LYS A 16 1.467 -6.959 -19.250 1.00 44.13 C ATOM 95 CD LYS A 16 1.652 -6.156 -20.527 1.00 10.21 C ATOM 96 CE LYS A 16 1.161 -6.924 -21.745 1.00 24.15 C ATOM 97 NZ LYS A 16 1.940 -8.175 -21.962 1.00 41.41 N ATOM 0 H LYS A 16 1.656 -7.575 -16.892 1.00 63.44 H new ATOM 0 HA LYS A 16 -1.260 -7.735 -17.250 1.00 61.42 H new ATOM 0 HB2 LYS A 16 -0.619 -7.218 -19.645 1.00 63.52 H new ATOM 0 HB3 LYS A 16 -0.259 -5.954 -18.486 1.00 63.52 H new ATOM 0 HG2 LYS A 16 2.094 -6.541 -18.462 1.00 44.13 H new ATOM 0 HG3 LYS A 16 1.800 -7.984 -19.412 1.00 44.13 H new ATOM 0 HD2 LYS A 16 1.110 -5.214 -20.447 1.00 10.21 H new ATOM 0 HD3 LYS A 16 2.706 -5.908 -20.653 1.00 10.21 H new ATOM 0 HE2 LYS A 16 0.107 -7.170 -21.619 1.00 24.15 H new ATOM 0 HE3 LYS A 16 1.237 -6.291 -22.629 1.00 24.15 H new ATOM 0 HZ1 LYS A 16 1.852 -8.471 -22.955 1.00 41.41 H new ATOM 0 HZ2 LYS A 16 2.941 -8.004 -21.739 1.00 41.41 H new ATOM 0 HZ3 LYS A 16 1.571 -8.925 -21.343 1.00 41.41 H new ATOM 111 N SER A 17 -1.403 -9.926 -18.436 1.00 62.54 N ATOM 112 CA SER A 17 -1.504 -11.294 -18.932 1.00 63.12 C ATOM 113 C SER A 17 -0.820 -11.432 -20.289 1.00 51.22 C ATOM 114 O SER A 17 -0.550 -10.449 -20.979 1.00 44.23 O ATOM 115 CB SER A 17 -2.971 -11.712 -19.043 1.00 53.20 C ATOM 116 OG SER A 17 -3.254 -12.245 -20.325 1.00 33.40 O ATOM 0 H SER A 17 -2.299 -9.452 -18.321 1.00 62.54 H new ATOM 0 HA SER A 17 -1.000 -11.950 -18.222 1.00 63.12 H new ATOM 0 HB2 SER A 17 -3.200 -12.455 -18.278 1.00 53.20 H new ATOM 0 HB3 SER A 17 -3.613 -10.852 -18.854 1.00 53.20 H new ATOM 0 HG SER A 17 -4.198 -12.506 -20.370 1.00 33.40 H new ATOM 122 N PRO A 18 -0.533 -12.682 -20.682 1.00 53.21 N ATOM 123 CA PRO A 18 0.122 -12.979 -21.959 1.00 72.52 C ATOM 124 C PRO A 18 -0.786 -12.708 -23.154 1.00 11.43 C ATOM 125 O PRO A 18 -0.375 -12.856 -24.305 1.00 21.44 O ATOM 126 CB PRO A 18 0.437 -14.474 -21.856 1.00 40.13 C ATOM 127 CG PRO A 18 -0.568 -15.008 -20.894 1.00 43.45 C ATOM 128 CD PRO A 18 -0.827 -13.901 -19.910 1.00 51.11 C ATOM 0 HA PRO A 18 1.000 -12.354 -22.122 1.00 72.52 H new ATOM 0 HB2 PRO A 18 0.355 -14.964 -22.826 1.00 40.13 H new ATOM 0 HB3 PRO A 18 1.454 -14.641 -21.500 1.00 40.13 H new ATOM 0 HG2 PRO A 18 -1.485 -15.296 -21.408 1.00 43.45 H new ATOM 0 HG3 PRO A 18 -0.192 -15.898 -20.390 1.00 43.45 H new ATOM 0 HD2 PRO A 18 -1.857 -13.913 -19.554 1.00 51.11 H new ATOM 0 HD3 PRO A 18 -0.186 -13.985 -19.033 1.00 51.11 H new ATOM 136 N ASP A 19 -2.022 -12.308 -22.873 1.00 25.10 N ATOM 137 CA ASP A 19 -2.988 -12.014 -23.925 1.00 45.30 C ATOM 138 C ASP A 19 -3.153 -10.508 -24.105 1.00 12.12 C ATOM 139 O ASP A 19 -3.864 -10.054 -25.000 1.00 50.14 O ATOM 140 CB ASP A 19 -4.339 -12.653 -23.600 1.00 5.22 C ATOM 141 CG ASP A 19 -5.293 -12.620 -24.777 1.00 40.12 C ATOM 142 OD1 ASP A 19 -6.046 -11.632 -24.903 1.00 55.32 O ATOM 143 OD2 ASP A 19 -5.286 -13.582 -25.573 1.00 41.11 O ATOM 0 H ASP A 19 -2.378 -12.180 -21.926 1.00 25.10 H new ATOM 0 HA ASP A 19 -2.612 -12.434 -24.858 1.00 45.30 H new ATOM 0 HB2 ASP A 19 -4.184 -13.687 -23.291 1.00 5.22 H new ATOM 0 HB3 ASP A 19 -4.790 -12.132 -22.756 1.00 5.22 H new ATOM 148 N GLY A 20 -2.492 -9.738 -23.245 1.00 73.04 N ATOM 149 CA GLY A 20 -2.581 -8.292 -23.326 1.00 4.35 C ATOM 150 C GLY A 20 -3.625 -7.722 -22.387 1.00 12.34 C ATOM 151 O GLY A 20 -4.502 -6.967 -22.807 1.00 42.45 O ATOM 0 H GLY A 20 -1.897 -10.090 -22.495 1.00 73.04 H new ATOM 0 HA2 GLY A 20 -1.609 -7.858 -23.091 1.00 4.35 H new ATOM 0 HA3 GLY A 20 -2.820 -8.003 -24.349 1.00 4.35 H new ATOM 155 N ARG A 21 -3.534 -8.085 -21.111 1.00 44.25 N ATOM 156 CA ARG A 21 -4.480 -7.607 -20.111 1.00 52.41 C ATOM 157 C ARG A 21 -3.757 -7.192 -18.833 1.00 52.40 C ATOM 158 O ARG A 21 -3.393 -8.033 -18.011 1.00 33.22 O ATOM 159 CB ARG A 21 -5.513 -8.690 -19.796 1.00 72.15 C ATOM 160 CG ARG A 21 -6.750 -8.165 -19.087 1.00 55.51 C ATOM 161 CD ARG A 21 -7.627 -7.350 -20.026 1.00 21.04 C ATOM 162 NE ARG A 21 -8.492 -6.424 -19.300 1.00 52.55 N ATOM 163 CZ ARG A 21 -9.556 -6.805 -18.602 1.00 24.12 C ATOM 164 NH1 ARG A 21 -9.883 -8.088 -18.534 1.00 21.10 N ATOM 165 NH2 ARG A 21 -10.294 -5.902 -17.969 1.00 22.32 N ATOM 0 H ARG A 21 -2.814 -8.709 -20.746 1.00 44.25 H new ATOM 0 HA ARG A 21 -4.991 -6.735 -20.519 1.00 52.41 H new ATOM 0 HB2 ARG A 21 -5.815 -9.173 -20.725 1.00 72.15 H new ATOM 0 HB3 ARG A 21 -5.047 -9.455 -19.176 1.00 72.15 H new ATOM 0 HG2 ARG A 21 -7.323 -9.001 -18.686 1.00 55.51 H new ATOM 0 HG3 ARG A 21 -6.451 -7.548 -18.240 1.00 55.51 H new ATOM 0 HD2 ARG A 21 -6.996 -6.791 -20.717 1.00 21.04 H new ATOM 0 HD3 ARG A 21 -8.239 -8.023 -20.626 1.00 21.04 H new ATOM 0 HE ARG A 21 -8.267 -5.430 -19.331 1.00 52.55 H new ATOM 0 HH11 ARG A 21 -9.317 -8.785 -19.018 1.00 21.10 H new ATOM 0 HH12 ARG A 21 -10.700 -8.378 -17.997 1.00 21.10 H new ATOM 0 HH21 ARG A 21 -10.044 -4.914 -18.018 1.00 22.32 H new ATOM 0 HH22 ARG A 21 -11.111 -6.196 -17.433 1.00 22.32 H new ATOM 179 N THR A 22 -3.551 -5.888 -18.672 1.00 73.11 N ATOM 180 CA THR A 22 -2.871 -5.361 -17.496 1.00 63.21 C ATOM 181 C THR A 22 -3.708 -5.565 -16.239 1.00 13.22 C ATOM 182 O THR A 22 -4.763 -4.951 -16.078 1.00 12.52 O ATOM 183 CB THR A 22 -2.557 -3.861 -17.653 1.00 73.32 C ATOM 184 OG1 THR A 22 -2.071 -3.598 -18.974 1.00 75.12 O ATOM 185 CG2 THR A 22 -1.525 -3.414 -16.629 1.00 51.12 C ATOM 0 H THR A 22 -3.846 -5.178 -19.342 1.00 73.11 H new ATOM 0 HA THR A 22 -1.935 -5.912 -17.399 1.00 63.21 H new ATOM 0 HB THR A 22 -3.477 -3.300 -17.486 1.00 73.32 H new ATOM 0 HG1 THR A 22 -1.875 -2.642 -19.066 1.00 75.12 H new ATOM 0 HG21 THR A 22 -1.319 -2.352 -16.759 1.00 51.12 H new ATOM 0 HG22 THR A 22 -1.910 -3.588 -15.624 1.00 51.12 H new ATOM 0 HG23 THR A 22 -0.605 -3.981 -16.768 1.00 51.12 H new ATOM 193 N TYR A 23 -3.232 -6.430 -15.350 1.00 51.51 N ATOM 194 CA TYR A 23 -3.939 -6.715 -14.107 1.00 63.10 C ATOM 195 C TYR A 23 -3.040 -6.466 -12.900 1.00 24.52 C ATOM 196 O TYR A 23 -1.821 -6.623 -12.976 1.00 43.35 O ATOM 197 CB TYR A 23 -4.434 -8.162 -14.098 1.00 72.25 C ATOM 198 CG TYR A 23 -3.321 -9.184 -14.159 1.00 12.21 C ATOM 199 CD1 TYR A 23 -2.589 -9.511 -13.024 1.00 53.02 C ATOM 200 CD2 TYR A 23 -3.002 -9.823 -15.351 1.00 12.41 C ATOM 201 CE1 TYR A 23 -1.571 -10.443 -13.075 1.00 71.12 C ATOM 202 CE2 TYR A 23 -1.987 -10.757 -15.411 1.00 24.21 C ATOM 203 CZ TYR A 23 -1.274 -11.064 -14.271 1.00 3.44 C ATOM 204 OH TYR A 23 -0.261 -11.994 -14.325 1.00 51.22 O ATOM 0 H TYR A 23 -2.360 -6.946 -15.467 1.00 51.51 H new ATOM 0 HA TYR A 23 -4.796 -6.044 -14.044 1.00 63.10 H new ATOM 0 HB2 TYR A 23 -5.021 -8.330 -13.195 1.00 72.25 H new ATOM 0 HB3 TYR A 23 -5.102 -8.314 -14.946 1.00 72.25 H new ATOM 0 HD1 TYR A 23 -2.820 -9.028 -12.086 1.00 53.02 H new ATOM 0 HD2 TYR A 23 -3.558 -9.585 -16.246 1.00 12.41 H new ATOM 0 HE1 TYR A 23 -1.011 -10.684 -12.184 1.00 71.12 H new ATOM 0 HE2 TYR A 23 -1.753 -11.245 -16.346 1.00 24.21 H new ATOM 0 HH TYR A 23 -0.181 -12.338 -15.239 1.00 51.22 H new ATOM 214 N TYR A 24 -3.650 -6.079 -11.786 1.00 33.24 N ATOM 215 CA TYR A 24 -2.907 -5.807 -10.561 1.00 44.24 C ATOM 216 C TYR A 24 -2.977 -6.994 -9.606 1.00 12.24 C ATOM 217 O TYR A 24 -3.995 -7.682 -9.527 1.00 21.34 O ATOM 218 CB TYR A 24 -3.453 -4.553 -9.876 1.00 43.14 C ATOM 219 CG TYR A 24 -3.476 -3.335 -10.772 1.00 4.10 C ATOM 220 CD1 TYR A 24 -4.484 -3.157 -11.711 1.00 30.30 C ATOM 221 CD2 TYR A 24 -2.489 -2.361 -10.678 1.00 62.03 C ATOM 222 CE1 TYR A 24 -4.508 -2.046 -12.532 1.00 33.43 C ATOM 223 CE2 TYR A 24 -2.506 -1.246 -11.494 1.00 21.11 C ATOM 224 CZ TYR A 24 -3.517 -1.094 -12.419 1.00 53.43 C ATOM 225 OH TYR A 24 -3.539 0.015 -13.234 1.00 43.10 O ATOM 0 H TYR A 24 -4.658 -5.946 -11.706 1.00 33.24 H new ATOM 0 HA TYR A 24 -1.863 -5.641 -10.829 1.00 44.24 H new ATOM 0 HB2 TYR A 24 -4.465 -4.753 -9.523 1.00 43.14 H new ATOM 0 HB3 TYR A 24 -2.846 -4.336 -8.997 1.00 43.14 H new ATOM 0 HD1 TYR A 24 -5.263 -3.900 -11.801 1.00 30.30 H new ATOM 0 HD2 TYR A 24 -1.695 -2.478 -9.955 1.00 62.03 H new ATOM 0 HE1 TYR A 24 -5.298 -1.924 -13.258 1.00 33.43 H new ATOM 0 HE2 TYR A 24 -1.732 -0.498 -11.408 1.00 21.11 H new ATOM 0 HH TYR A 24 -2.772 0.588 -13.027 1.00 43.10 H new ATOM 235 N TYR A 25 -1.889 -7.226 -8.881 1.00 23.52 N ATOM 236 CA TYR A 25 -1.825 -8.331 -7.931 1.00 4.22 C ATOM 237 C TYR A 25 -1.169 -7.890 -6.626 1.00 4.50 C ATOM 238 O TYR A 25 -0.008 -7.482 -6.609 1.00 22.43 O ATOM 239 CB TYR A 25 -1.050 -9.505 -8.533 1.00 12.54 C ATOM 240 CG TYR A 25 -0.890 -10.673 -7.586 1.00 44.23 C ATOM 241 CD1 TYR A 25 0.140 -10.699 -6.653 1.00 34.51 C ATOM 242 CD2 TYR A 25 -1.766 -11.750 -7.626 1.00 21.21 C ATOM 243 CE1 TYR A 25 0.291 -11.765 -5.787 1.00 32.03 C ATOM 244 CE2 TYR A 25 -1.623 -12.819 -6.763 1.00 32.14 C ATOM 245 CZ TYR A 25 -0.593 -12.822 -5.845 1.00 73.11 C ATOM 246 OH TYR A 25 -0.447 -13.886 -4.984 1.00 41.34 O ATOM 0 H TYR A 25 -1.039 -6.664 -8.933 1.00 23.52 H new ATOM 0 HA TYR A 25 -2.845 -8.650 -7.715 1.00 4.22 H new ATOM 0 HB2 TYR A 25 -1.563 -9.845 -9.433 1.00 12.54 H new ATOM 0 HB3 TYR A 25 -0.063 -9.159 -8.840 1.00 12.54 H new ATOM 0 HD1 TYR A 25 0.834 -9.873 -6.604 1.00 34.51 H new ATOM 0 HD2 TYR A 25 -2.573 -11.752 -8.344 1.00 21.21 H new ATOM 0 HE1 TYR A 25 1.097 -11.770 -5.068 1.00 32.03 H new ATOM 0 HE2 TYR A 25 -2.314 -13.648 -6.807 1.00 32.14 H new ATOM 0 HH TYR A 25 -1.152 -14.545 -5.155 1.00 41.34 H new ATOM 256 N ASN A 26 -1.922 -7.975 -5.534 1.00 42.43 N ATOM 257 CA ASN A 26 -1.415 -7.585 -4.224 1.00 1.44 C ATOM 258 C ASN A 26 -0.571 -8.699 -3.613 1.00 31.40 C ATOM 259 O ASN A 26 -1.030 -9.833 -3.467 1.00 52.23 O ATOM 260 CB ASN A 26 -2.574 -7.237 -3.288 1.00 55.31 C ATOM 261 CG ASN A 26 -2.102 -6.621 -1.985 1.00 44.35 C ATOM 262 OD1 ASN A 26 -2.512 -7.040 -0.903 1.00 4.21 O ATOM 263 ND2 ASN A 26 -1.234 -5.620 -2.085 1.00 34.01 N ATOM 0 H ASN A 26 -2.885 -8.310 -5.531 1.00 42.43 H new ATOM 0 HA ASN A 26 -0.785 -6.705 -4.354 1.00 1.44 H new ATOM 0 HB2 ASN A 26 -3.248 -6.543 -3.791 1.00 55.31 H new ATOM 0 HB3 ASN A 26 -3.147 -8.139 -3.073 1.00 55.31 H new ATOM 0 HD21 ASN A 26 -0.880 -5.166 -1.243 1.00 34.01 H new ATOM 0 HD22 ASN A 26 -0.922 -5.306 -3.004 1.00 34.01 H new ATOM 270 N THR A 27 0.667 -8.370 -3.256 1.00 54.23 N ATOM 271 CA THR A 27 1.575 -9.342 -2.662 1.00 42.00 C ATOM 272 C THR A 27 1.293 -9.521 -1.175 1.00 11.23 C ATOM 273 O THR A 27 1.778 -10.464 -0.551 1.00 70.22 O ATOM 274 CB THR A 27 3.046 -8.923 -2.847 1.00 11.20 C ATOM 275 OG1 THR A 27 3.357 -7.829 -1.976 1.00 72.24 O ATOM 276 CG2 THR A 27 3.317 -8.522 -4.289 1.00 60.33 C ATOM 0 H THR A 27 1.063 -7.437 -3.368 1.00 54.23 H new ATOM 0 HA THR A 27 1.406 -10.288 -3.177 1.00 42.00 H new ATOM 0 HB THR A 27 3.678 -9.776 -2.599 1.00 11.20 H new ATOM 0 HG1 THR A 27 4.294 -7.570 -2.098 1.00 72.24 H new ATOM 0 HG21 THR A 27 4.362 -8.230 -4.395 1.00 60.33 H new ATOM 0 HG22 THR A 27 3.107 -9.365 -4.947 1.00 60.33 H new ATOM 0 HG23 THR A 27 2.677 -7.683 -4.560 1.00 60.33 H new ATOM 284 N GLU A 28 0.505 -8.609 -0.613 1.00 21.43 N ATOM 285 CA GLU A 28 0.159 -8.668 0.803 1.00 70.04 C ATOM 286 C GLU A 28 -1.029 -9.597 1.034 1.00 32.20 C ATOM 287 O GLU A 28 -1.062 -10.353 2.006 1.00 64.23 O ATOM 288 CB GLU A 28 -0.164 -7.268 1.330 1.00 62.41 C ATOM 289 CG GLU A 28 0.036 -7.122 2.829 1.00 14.20 C ATOM 290 CD GLU A 28 -0.843 -6.042 3.432 1.00 65.44 C ATOM 291 OE1 GLU A 28 -2.081 -6.203 3.410 1.00 64.03 O ATOM 292 OE2 GLU A 28 -0.291 -5.037 3.926 1.00 43.35 O ATOM 0 H GLU A 28 0.095 -7.822 -1.116 1.00 21.43 H new ATOM 0 HA GLU A 28 1.018 -9.063 1.345 1.00 70.04 H new ATOM 0 HB2 GLU A 28 0.464 -6.541 0.815 1.00 62.41 H new ATOM 0 HB3 GLU A 28 -1.198 -7.026 1.084 1.00 62.41 H new ATOM 0 HG2 GLU A 28 -0.179 -8.074 3.315 1.00 14.20 H new ATOM 0 HG3 GLU A 28 1.082 -6.890 3.032 1.00 14.20 H new ATOM 299 N THR A 29 -2.006 -9.535 0.134 1.00 22.01 N ATOM 300 CA THR A 29 -3.197 -10.368 0.240 1.00 62.31 C ATOM 301 C THR A 29 -3.166 -11.503 -0.778 1.00 13.23 C ATOM 302 O THR A 29 -4.064 -12.344 -0.812 1.00 74.33 O ATOM 303 CB THR A 29 -4.480 -9.542 0.033 1.00 75.43 C ATOM 304 OG1 THR A 29 -4.508 -9.005 -1.294 1.00 74.13 O ATOM 305 CG2 THR A 29 -4.565 -8.410 1.045 1.00 31.55 C ATOM 0 H THR A 29 -1.995 -8.916 -0.677 1.00 22.01 H new ATOM 0 HA THR A 29 -3.202 -10.787 1.246 1.00 62.31 H new ATOM 0 HB THR A 29 -5.336 -10.201 0.176 1.00 75.43 H new ATOM 0 HG1 THR A 29 -3.966 -8.189 -1.328 1.00 74.13 H new ATOM 0 HG21 THR A 29 -5.480 -7.841 0.878 1.00 31.55 H new ATOM 0 HG22 THR A 29 -4.573 -8.823 2.054 1.00 31.55 H new ATOM 0 HG23 THR A 29 -3.703 -7.753 0.929 1.00 31.55 H new ATOM 313 N LYS A 30 -2.127 -11.521 -1.605 1.00 71.14 N ATOM 314 CA LYS A 30 -1.977 -12.554 -2.624 1.00 14.13 C ATOM 315 C LYS A 30 -3.210 -12.617 -3.520 1.00 31.12 C ATOM 316 O LYS A 30 -3.612 -13.693 -3.961 1.00 73.13 O ATOM 317 CB LYS A 30 -1.741 -13.916 -1.967 1.00 44.22 C ATOM 318 CG LYS A 30 -0.705 -13.884 -0.857 1.00 1.13 C ATOM 319 CD LYS A 30 -1.353 -13.992 0.513 1.00 22.44 C ATOM 320 CE LYS A 30 -0.461 -13.411 1.599 1.00 24.05 C ATOM 321 NZ LYS A 30 0.564 -14.389 2.058 1.00 64.22 N ATOM 0 H LYS A 30 -1.375 -10.832 -1.590 1.00 71.14 H new ATOM 0 HA LYS A 30 -1.114 -12.300 -3.240 1.00 14.13 H new ATOM 0 HB2 LYS A 30 -2.684 -14.283 -1.562 1.00 44.22 H new ATOM 0 HB3 LYS A 30 -1.423 -14.627 -2.729 1.00 44.22 H new ATOM 0 HG2 LYS A 30 0.000 -14.704 -0.993 1.00 1.13 H new ATOM 0 HG3 LYS A 30 -0.133 -12.958 -0.918 1.00 1.13 H new ATOM 0 HD2 LYS A 30 -2.309 -13.468 0.507 1.00 22.44 H new ATOM 0 HD3 LYS A 30 -1.564 -15.038 0.735 1.00 22.44 H new ATOM 0 HE2 LYS A 30 0.034 -12.516 1.222 1.00 24.05 H new ATOM 0 HE3 LYS A 30 -1.074 -13.103 2.446 1.00 24.05 H new ATOM 0 HZ1 LYS A 30 1.151 -13.955 2.798 1.00 64.22 H new ATOM 0 HZ2 LYS A 30 0.092 -15.233 2.441 1.00 64.22 H new ATOM 0 HZ3 LYS A 30 1.166 -14.664 1.255 1.00 64.22 H new ATOM 335 N GLN A 31 -3.804 -11.458 -3.785 1.00 4.32 N ATOM 336 CA GLN A 31 -4.990 -11.383 -4.629 1.00 50.12 C ATOM 337 C GLN A 31 -4.680 -10.669 -5.941 1.00 15.22 C ATOM 338 O GLN A 31 -3.608 -10.088 -6.104 1.00 42.43 O ATOM 339 CB GLN A 31 -6.120 -10.659 -3.895 1.00 3.22 C ATOM 340 CG GLN A 31 -6.617 -11.399 -2.664 1.00 13.45 C ATOM 341 CD GLN A 31 -7.839 -12.250 -2.948 1.00 65.44 C ATOM 342 OE1 GLN A 31 -7.768 -13.480 -2.938 1.00 54.35 O ATOM 343 NE2 GLN A 31 -8.968 -11.600 -3.204 1.00 63.02 N ATOM 0 H GLN A 31 -3.483 -10.558 -3.427 1.00 4.32 H new ATOM 0 HA GLN A 31 -5.308 -12.400 -4.856 1.00 50.12 H new ATOM 0 HB2 GLN A 31 -5.774 -9.669 -3.599 1.00 3.22 H new ATOM 0 HB3 GLN A 31 -6.953 -10.513 -4.582 1.00 3.22 H new ATOM 0 HG2 GLN A 31 -5.819 -12.034 -2.279 1.00 13.45 H new ATOM 0 HG3 GLN A 31 -6.855 -10.677 -1.883 1.00 13.45 H new ATOM 0 HE21 GLN A 31 -8.981 -10.580 -3.202 1.00 63.02 H new ATOM 0 HE22 GLN A 31 -9.822 -12.121 -3.403 1.00 63.02 H new ATOM 352 N SER A 32 -5.627 -10.717 -6.873 1.00 1.12 N ATOM 353 CA SER A 32 -5.454 -10.078 -8.172 1.00 45.01 C ATOM 354 C SER A 32 -6.754 -9.429 -8.636 1.00 42.31 C ATOM 355 O SER A 32 -7.843 -9.823 -8.218 1.00 10.02 O ATOM 356 CB SER A 32 -4.983 -11.101 -9.208 1.00 43.41 C ATOM 357 OG SER A 32 -6.067 -11.569 -9.991 1.00 42.04 O ATOM 0 H SER A 32 -6.522 -11.192 -6.752 1.00 1.12 H new ATOM 0 HA SER A 32 -4.697 -9.300 -8.069 1.00 45.01 H new ATOM 0 HB2 SER A 32 -4.231 -10.649 -9.855 1.00 43.41 H new ATOM 0 HB3 SER A 32 -4.505 -11.941 -8.703 1.00 43.41 H new ATOM 0 HG SER A 32 -5.740 -12.220 -10.646 1.00 42.04 H new ATOM 363 N THR A 33 -6.632 -8.429 -9.504 1.00 71.44 N ATOM 364 CA THR A 33 -7.796 -7.724 -10.025 1.00 42.54 C ATOM 365 C THR A 33 -7.481 -7.054 -11.358 1.00 54.41 C ATOM 366 O THR A 33 -6.330 -7.026 -11.793 1.00 11.31 O ATOM 367 CB THR A 33 -8.297 -6.657 -9.033 1.00 63.12 C ATOM 368 OG1 THR A 33 -9.545 -6.118 -9.482 1.00 41.13 O ATOM 369 CG2 THR A 33 -7.279 -5.536 -8.884 1.00 22.52 C ATOM 0 H THR A 33 -5.739 -8.090 -9.861 1.00 71.44 H new ATOM 0 HA THR A 33 -8.578 -8.469 -10.171 1.00 42.54 H new ATOM 0 HB THR A 33 -8.435 -7.132 -8.062 1.00 63.12 H new ATOM 0 HG1 THR A 33 -9.857 -5.442 -8.845 1.00 41.13 H new ATOM 0 HG21 THR A 33 -7.655 -4.795 -8.179 1.00 22.52 H new ATOM 0 HG22 THR A 33 -6.339 -5.945 -8.514 1.00 22.52 H new ATOM 0 HG23 THR A 33 -7.113 -5.064 -9.852 1.00 22.52 H new ATOM 377 N TRP A 34 -8.511 -6.515 -12.001 1.00 41.22 N ATOM 378 CA TRP A 34 -8.343 -5.844 -13.285 1.00 52.33 C ATOM 379 C TRP A 34 -8.315 -4.330 -13.109 1.00 15.43 C ATOM 380 O TRP A 34 -7.832 -3.604 -13.977 1.00 54.01 O ATOM 381 CB TRP A 34 -9.471 -6.238 -14.241 1.00 3.42 C ATOM 382 CG TRP A 34 -9.652 -7.720 -14.366 1.00 74.02 C ATOM 383 CD1 TRP A 34 -10.691 -8.462 -13.881 1.00 21.41 C ATOM 384 CD2 TRP A 34 -8.769 -8.640 -15.018 1.00 13.52 C ATOM 385 NE1 TRP A 34 -10.507 -9.788 -14.191 1.00 65.25 N ATOM 386 CE2 TRP A 34 -9.336 -9.923 -14.889 1.00 44.04 C ATOM 387 CE3 TRP A 34 -7.557 -8.504 -15.699 1.00 3.43 C ATOM 388 CZ2 TRP A 34 -8.729 -11.060 -15.416 1.00 63.00 C ATOM 389 CZ3 TRP A 34 -6.956 -9.633 -16.221 1.00 25.15 C ATOM 390 CH2 TRP A 34 -7.542 -10.898 -16.078 1.00 10.32 C ATOM 0 H TRP A 34 -9.470 -6.530 -11.655 1.00 41.22 H new ATOM 0 HA TRP A 34 -7.390 -6.159 -13.709 1.00 52.33 H new ATOM 0 HB2 TRP A 34 -10.404 -5.793 -13.894 1.00 3.42 H new ATOM 0 HB3 TRP A 34 -9.265 -5.820 -15.226 1.00 3.42 H new ATOM 0 HD1 TRP A 34 -11.533 -8.065 -13.334 1.00 21.41 H new ATOM 0 HE1 TRP A 34 -11.140 -10.548 -13.942 1.00 65.25 H new ATOM 0 HE3 TRP A 34 -7.098 -7.533 -15.815 1.00 3.43 H new ATOM 0 HZ2 TRP A 34 -9.179 -12.036 -15.306 1.00 63.00 H new ATOM 0 HZ3 TRP A 34 -6.018 -9.539 -16.748 1.00 25.15 H new ATOM 0 HH2 TRP A 34 -7.048 -11.761 -16.498 1.00 10.32 H new ATOM 401 N GLU A 35 -8.836 -3.860 -11.979 1.00 53.03 N ATOM 402 CA GLU A 35 -8.871 -2.431 -11.691 1.00 23.00 C ATOM 403 C GLU A 35 -7.647 -2.010 -10.882 1.00 51.53 C ATOM 404 O GLU A 35 -6.978 -2.840 -10.267 1.00 75.42 O ATOM 405 CB GLU A 35 -10.148 -2.073 -10.928 1.00 41.43 C ATOM 406 CG GLU A 35 -11.417 -2.271 -11.740 1.00 12.32 C ATOM 407 CD GLU A 35 -12.443 -1.181 -11.494 1.00 23.22 C ATOM 408 OE1 GLU A 35 -12.064 0.008 -11.520 1.00 5.24 O ATOM 409 OE2 GLU A 35 -13.625 -1.519 -11.276 1.00 13.23 O ATOM 0 H GLU A 35 -9.239 -4.448 -11.249 1.00 53.03 H new ATOM 0 HA GLU A 35 -8.861 -1.894 -12.640 1.00 23.00 H new ATOM 0 HB2 GLU A 35 -10.205 -2.682 -10.026 1.00 41.43 H new ATOM 0 HB3 GLU A 35 -10.090 -1.033 -10.607 1.00 41.43 H new ATOM 0 HG2 GLU A 35 -11.165 -2.295 -12.800 1.00 12.32 H new ATOM 0 HG3 GLU A 35 -11.854 -3.239 -11.494 1.00 12.32 H new ATOM 416 N LYS A 36 -7.359 -0.712 -10.888 1.00 75.34 N ATOM 417 CA LYS A 36 -6.218 -0.178 -10.156 1.00 44.10 C ATOM 418 C LYS A 36 -6.528 -0.073 -8.666 1.00 43.42 C ATOM 419 O LYS A 36 -7.682 0.047 -8.255 1.00 30.11 O ATOM 420 CB LYS A 36 -5.831 1.197 -10.706 1.00 11.02 C ATOM 421 CG LYS A 36 -6.965 2.207 -10.672 1.00 35.44 C ATOM 422 CD LYS A 36 -6.523 3.560 -11.201 1.00 53.35 C ATOM 423 CE LYS A 36 -7.664 4.567 -11.180 1.00 25.31 C ATOM 424 NZ LYS A 36 -7.530 5.580 -12.263 1.00 63.21 N ATOM 0 H LYS A 36 -7.901 -0.011 -11.393 1.00 75.34 H new ATOM 0 HA LYS A 36 -5.381 -0.864 -10.287 1.00 44.10 H new ATOM 0 HB2 LYS A 36 -4.992 1.586 -10.130 1.00 11.02 H new ATOM 0 HB3 LYS A 36 -5.487 1.084 -11.734 1.00 11.02 H new ATOM 0 HG2 LYS A 36 -7.800 1.838 -11.267 1.00 35.44 H new ATOM 0 HG3 LYS A 36 -7.326 2.316 -9.649 1.00 35.44 H new ATOM 0 HD2 LYS A 36 -5.695 3.934 -10.599 1.00 53.35 H new ATOM 0 HD3 LYS A 36 -6.152 3.450 -12.220 1.00 53.35 H new ATOM 0 HE2 LYS A 36 -8.613 4.042 -11.289 1.00 25.31 H new ATOM 0 HE3 LYS A 36 -7.687 5.070 -10.213 1.00 25.31 H new ATOM 0 HZ1 LYS A 36 -8.326 6.247 -12.215 1.00 63.21 H new ATOM 0 HZ2 LYS A 36 -6.636 6.098 -12.145 1.00 63.21 H new ATOM 0 HZ3 LYS A 36 -7.534 5.103 -13.187 1.00 63.21 H new ATOM 438 N PRO A 37 -5.474 -0.116 -7.837 1.00 73.21 N ATOM 439 CA PRO A 37 -5.609 -0.025 -6.380 1.00 73.12 C ATOM 440 C PRO A 37 -6.036 1.366 -5.923 1.00 63.24 C ATOM 441 O PRO A 37 -5.209 2.167 -5.488 1.00 3.20 O ATOM 442 CB PRO A 37 -4.201 -0.346 -5.873 1.00 34.52 C ATOM 443 CG PRO A 37 -3.299 0.025 -6.998 1.00 50.23 C ATOM 444 CD PRO A 37 -4.070 -0.257 -8.258 1.00 33.10 C ATOM 0 HA PRO A 37 -6.378 -0.697 -5.999 1.00 73.12 H new ATOM 0 HB2 PRO A 37 -3.965 0.222 -4.973 1.00 34.52 H new ATOM 0 HB3 PRO A 37 -4.103 -1.401 -5.619 1.00 34.52 H new ATOM 0 HG2 PRO A 37 -3.016 1.076 -6.941 1.00 50.23 H new ATOM 0 HG3 PRO A 37 -2.377 -0.556 -6.967 1.00 50.23 H new ATOM 0 HD2 PRO A 37 -3.816 0.446 -9.051 1.00 33.10 H new ATOM 0 HD3 PRO A 37 -3.863 -1.257 -8.640 1.00 33.10 H new ATOM 452 N ASP A 38 -7.330 1.646 -6.025 1.00 73.20 N ATOM 453 CA ASP A 38 -7.867 2.940 -5.621 1.00 3.15 C ATOM 454 C ASP A 38 -8.790 2.793 -4.415 1.00 50.01 C ATOM 455 O ASP A 38 -9.750 3.548 -4.260 1.00 42.31 O ATOM 456 CB ASP A 38 -8.623 3.588 -6.782 1.00 5.35 C ATOM 457 CG ASP A 38 -9.640 2.653 -7.404 1.00 71.31 C ATOM 458 OD1 ASP A 38 -10.122 1.744 -6.696 1.00 32.21 O ATOM 459 OD2 ASP A 38 -9.955 2.830 -8.599 1.00 60.23 O ATOM 0 H ASP A 38 -8.027 0.994 -6.384 1.00 73.20 H new ATOM 0 HA ASP A 38 -7.031 3.581 -5.340 1.00 3.15 H new ATOM 0 HB2 ASP A 38 -9.129 4.486 -6.426 1.00 5.35 H new ATOM 0 HB3 ASP A 38 -7.911 3.904 -7.544 1.00 5.35 H new ATOM 464 N ASP A 39 -8.494 1.816 -3.565 1.00 61.35 N ATOM 465 CA ASP A 39 -9.297 1.569 -2.374 1.00 14.23 C ATOM 466 C ASP A 39 -8.909 2.525 -1.250 1.00 34.34 C ATOM 467 O ASP A 39 -7.847 2.385 -0.641 1.00 74.53 O ATOM 468 CB ASP A 39 -9.129 0.121 -1.910 1.00 14.41 C ATOM 469 CG ASP A 39 -9.844 -0.863 -2.815 1.00 11.12 C ATOM 470 OD1 ASP A 39 -9.427 -1.005 -3.983 1.00 53.42 O ATOM 471 OD2 ASP A 39 -10.821 -1.491 -2.355 1.00 22.13 O ATOM 0 H ASP A 39 -7.703 1.182 -3.679 1.00 61.35 H new ATOM 0 HA ASP A 39 -10.343 1.741 -2.629 1.00 14.23 H new ATOM 0 HB2 ASP A 39 -8.068 -0.126 -1.876 1.00 14.41 H new ATOM 0 HB3 ASP A 39 -9.512 0.021 -0.895 1.00 14.41 H new TER 476 ASP A 39