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= -2.96! C(o=-2.8!,f=-9.8!) USER MOD Set 1.2: A 29 THR OG1 : rot -85:sc= 0.131 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= 0.035 X(o=0.035,f=-0.21) USER MOD Single : A 16 LYS NZ :NH3+ 135:sc= -0.416 (180deg=-2.19) USER MOD Single : A 17 SER OG : rot -74:sc= 0.894 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 -144:sc= 0.0176 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.0151 USER MOD Single : A 27 THR OG1 : rot -170:sc= -0.496 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0892 K(o=-0.089,f=-1.5!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.206 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 10 2.093 0.054 0.502 1.00 11.32 N ATOM 2 CA GLY A 10 1.635 -0.469 -0.772 1.00 13.24 C ATOM 3 C GLY A 10 2.580 -1.505 -1.347 1.00 3.51 C ATOM 4 O GLY A 10 3.786 -1.272 -1.437 1.00 32.53 O ATOM 0 HA2 GLY A 10 0.648 -0.913 -0.645 1.00 13.24 H new ATOM 0 HA3 GLY A 10 1.526 0.352 -1.480 1.00 13.24 H new ATOM 8 N SER A 11 2.033 -2.652 -1.736 1.00 42.32 N ATOM 9 CA SER A 11 2.837 -3.729 -2.301 1.00 22.33 C ATOM 10 C SER A 11 2.120 -4.383 -3.478 1.00 34.24 C ATOM 11 O SER A 11 2.287 -5.575 -3.736 1.00 32.23 O ATOM 12 CB SER A 11 3.146 -4.778 -1.230 1.00 60.15 C ATOM 13 OG SER A 11 3.937 -4.228 -0.191 1.00 34.32 O ATOM 0 H SER A 11 1.036 -2.859 -1.670 1.00 42.32 H new ATOM 0 HA SER A 11 3.772 -3.301 -2.661 1.00 22.33 H new ATOM 0 HB2 SER A 11 2.215 -5.165 -0.816 1.00 60.15 H new ATOM 0 HB3 SER A 11 3.669 -5.621 -1.682 1.00 60.15 H new ATOM 0 HG SER A 11 4.119 -4.917 0.481 1.00 34.32 H new ATOM 19 N TRP A 12 1.321 -3.594 -4.187 1.00 71.52 N ATOM 20 CA TRP A 12 0.577 -4.096 -5.337 1.00 40.12 C ATOM 21 C TRP A 12 1.449 -4.104 -6.588 1.00 52.31 C ATOM 22 O TRP A 12 1.924 -3.058 -7.033 1.00 24.32 O ATOM 23 CB TRP A 12 -0.670 -3.243 -5.575 1.00 72.01 C ATOM 24 CG TRP A 12 -1.670 -3.329 -4.462 1.00 3.14 C ATOM 25 CD1 TRP A 12 -1.519 -2.861 -3.187 1.00 53.14 C ATOM 26 CD2 TRP A 12 -2.972 -3.920 -4.523 1.00 31.32 C ATOM 27 NE1 TRP A 12 -2.650 -3.126 -2.453 1.00 1.12 N ATOM 28 CE2 TRP A 12 -3.556 -3.774 -3.249 1.00 73.23 C ATOM 29 CE3 TRP A 12 -3.703 -4.557 -5.530 1.00 25.13 C ATOM 30 CZ2 TRP A 12 -4.835 -4.243 -2.959 1.00 23.11 C ATOM 31 CZ3 TRP A 12 -4.971 -5.022 -5.240 1.00 31.23 C ATOM 32 CH2 TRP A 12 -5.527 -4.863 -3.963 1.00 51.35 C ATOM 0 H TRP A 12 1.172 -2.605 -3.986 1.00 71.52 H new ATOM 0 HA TRP A 12 0.272 -5.120 -5.123 1.00 40.12 H new ATOM 0 HB2 TRP A 12 -0.371 -2.203 -5.705 1.00 72.01 H new ATOM 0 HB3 TRP A 12 -1.144 -3.557 -6.505 1.00 72.01 H new ATOM 0 HD1 TRP A 12 -0.640 -2.357 -2.812 1.00 53.14 H new ATOM 0 HE1 TRP A 12 -2.792 -2.880 -1.473 1.00 1.12 H new ATOM 0 HE3 TRP A 12 -3.284 -4.683 -6.517 1.00 25.13 H new ATOM 0 HZ2 TRP A 12 -5.265 -4.121 -1.976 1.00 23.11 H new ATOM 0 HZ3 TRP A 12 -5.544 -5.517 -6.010 1.00 31.23 H new ATOM 0 HH2 TRP A 12 -6.521 -5.237 -3.768 1.00 51.35 H new ATOM 43 N THR A 13 1.655 -5.289 -7.153 1.00 65.21 N ATOM 44 CA THR A 13 2.471 -5.433 -8.352 1.00 50.44 C ATOM 45 C THR A 13 1.610 -5.403 -9.610 1.00 13.42 C ATOM 46 O THR A 13 0.510 -5.955 -9.633 1.00 3.23 O ATOM 47 CB THR A 13 3.279 -6.744 -8.329 1.00 2.42 C ATOM 48 OG1 THR A 13 2.391 -7.867 -8.328 1.00 40.24 O ATOM 49 CG2 THR A 13 4.180 -6.802 -7.104 1.00 34.30 C ATOM 0 H THR A 13 1.268 -6.164 -6.799 1.00 65.21 H new ATOM 0 HA THR A 13 3.161 -4.590 -8.366 1.00 50.44 H new ATOM 0 HB THR A 13 3.903 -6.776 -9.222 1.00 2.42 H new ATOM 0 HG1 THR A 13 2.913 -8.697 -8.315 1.00 40.24 H new ATOM 0 HG21 THR A 13 4.741 -7.737 -7.109 1.00 34.30 H new ATOM 0 HG22 THR A 13 4.874 -5.962 -7.123 1.00 34.30 H new ATOM 0 HG23 THR A 13 3.571 -6.749 -6.202 1.00 34.30 H new ATOM 57 N GLU A 14 2.117 -4.755 -10.654 1.00 1.21 N ATOM 58 CA GLU A 14 1.392 -4.654 -11.915 1.00 43.41 C ATOM 59 C GLU A 14 1.886 -5.699 -12.912 1.00 12.34 C ATOM 60 O GLU A 14 3.011 -5.619 -13.407 1.00 15.54 O ATOM 61 CB GLU A 14 1.550 -3.252 -12.509 1.00 24.32 C ATOM 62 CG GLU A 14 0.287 -2.724 -13.168 1.00 21.32 C ATOM 63 CD GLU A 14 0.449 -1.310 -13.690 1.00 50.01 C ATOM 64 OE1 GLU A 14 1.355 -1.085 -14.520 1.00 11.21 O ATOM 65 OE2 GLU A 14 -0.329 -0.429 -13.269 1.00 53.14 O ATOM 0 H GLU A 14 3.026 -4.293 -10.652 1.00 1.21 H new ATOM 0 HA GLU A 14 0.337 -4.839 -11.714 1.00 43.41 H new ATOM 0 HB2 GLU A 14 1.852 -2.564 -11.719 1.00 24.32 H new ATOM 0 HB3 GLU A 14 2.354 -3.267 -13.244 1.00 24.32 H new ATOM 0 HG2 GLU A 14 0.009 -3.382 -13.992 1.00 21.32 H new ATOM 0 HG3 GLU A 14 -0.532 -2.750 -12.449 1.00 21.32 H new ATOM 72 N HIS A 15 1.036 -6.680 -13.201 1.00 5.42 N ATOM 73 CA HIS A 15 1.385 -7.741 -14.138 1.00 63.31 C ATOM 74 C HIS A 15 0.269 -7.956 -15.156 1.00 30.24 C ATOM 75 O HIS A 15 -0.895 -8.125 -14.790 1.00 43.14 O ATOM 76 CB HIS A 15 1.663 -9.043 -13.386 1.00 63.31 C ATOM 77 CG HIS A 15 3.116 -9.404 -13.329 1.00 51.25 C ATOM 78 ND1 HIS A 15 4.093 -8.526 -12.911 1.00 4.12 N ATOM 79 CD2 HIS A 15 3.755 -10.556 -13.640 1.00 51.11 C ATOM 80 CE1 HIS A 15 5.271 -9.122 -12.968 1.00 40.10 C ATOM 81 NE2 HIS A 15 5.093 -10.355 -13.407 1.00 42.11 N ATOM 0 H HIS A 15 0.102 -6.762 -12.800 1.00 5.42 H new ATOM 0 HA HIS A 15 2.286 -7.439 -14.672 1.00 63.31 H new ATOM 0 HB2 HIS A 15 1.279 -8.955 -12.370 1.00 63.31 H new ATOM 0 HB3 HIS A 15 1.114 -9.854 -13.865 1.00 63.31 H new ATOM 0 HD1 HIS A 15 3.932 -7.566 -12.605 1.00 4.12 H new ATOM 0 HD2 HIS A 15 3.298 -11.464 -14.004 1.00 51.11 H new ATOM 0 HE1 HIS A 15 6.218 -8.677 -12.701 1.00 40.10 H new ATOM 89 N LYS A 16 0.631 -7.948 -16.434 1.00 52.11 N ATOM 90 CA LYS A 16 -0.339 -8.142 -17.505 1.00 60.25 C ATOM 91 C LYS A 16 -0.325 -9.586 -17.997 1.00 63.11 C ATOM 92 O LYS A 16 0.737 -10.194 -18.135 1.00 74.22 O ATOM 93 CB LYS A 16 -0.042 -7.193 -18.669 1.00 24.23 C ATOM 94 CG LYS A 16 1.409 -7.217 -19.118 1.00 23.25 C ATOM 95 CD LYS A 16 1.629 -6.344 -20.342 1.00 33.42 C ATOM 96 CE LYS A 16 0.848 -6.860 -21.541 1.00 62.11 C ATOM 97 NZ LYS A 16 -0.459 -6.163 -21.694 1.00 44.40 N ATOM 0 H LYS A 16 1.590 -7.809 -16.754 1.00 52.11 H new ATOM 0 HA LYS A 16 -1.330 -7.921 -17.108 1.00 60.25 H new ATOM 0 HB2 LYS A 16 -0.679 -7.456 -19.513 1.00 24.23 H new ATOM 0 HB3 LYS A 16 -0.306 -6.177 -18.375 1.00 24.23 H new ATOM 0 HG2 LYS A 16 2.048 -6.873 -18.305 1.00 23.25 H new ATOM 0 HG3 LYS A 16 1.704 -8.242 -19.343 1.00 23.25 H new ATOM 0 HD2 LYS A 16 1.324 -5.321 -20.120 1.00 33.42 H new ATOM 0 HD3 LYS A 16 2.692 -6.315 -20.583 1.00 33.42 H new ATOM 0 HE2 LYS A 16 1.440 -6.724 -22.446 1.00 62.11 H new ATOM 0 HE3 LYS A 16 0.678 -7.931 -21.430 1.00 62.11 H new ATOM 0 HZ1 LYS A 16 -0.601 -5.907 -22.692 1.00 44.40 H new ATOM 0 HZ2 LYS A 16 -1.227 -6.793 -21.386 1.00 44.40 H new ATOM 0 HZ3 LYS A 16 -0.463 -5.301 -21.112 1.00 44.40 H new ATOM 111 N SER A 17 -1.509 -10.128 -18.261 1.00 31.41 N ATOM 112 CA SER A 17 -1.632 -11.502 -18.735 1.00 54.22 C ATOM 113 C SER A 17 -0.951 -11.672 -20.089 1.00 64.23 C ATOM 114 O SER A 17 -0.664 -10.705 -20.795 1.00 1.21 O ATOM 115 CB SER A 17 -3.107 -11.897 -18.840 1.00 63.04 C ATOM 116 OG SER A 17 -3.481 -12.116 -20.190 1.00 10.54 O ATOM 0 H SER A 17 -2.397 -9.637 -18.155 1.00 31.41 H new ATOM 0 HA SER A 17 -1.138 -12.155 -18.015 1.00 54.22 H new ATOM 0 HB2 SER A 17 -3.287 -12.801 -18.258 1.00 63.04 H new ATOM 0 HB3 SER A 17 -3.729 -11.112 -18.410 1.00 63.04 H new ATOM 0 HG SER A 17 -3.555 -11.255 -20.653 1.00 10.54 H new ATOM 122 N PRO A 18 -0.684 -12.933 -20.462 1.00 50.22 N ATOM 123 CA PRO A 18 -0.033 -13.261 -21.734 1.00 33.30 C ATOM 124 C PRO A 18 -0.936 -12.994 -22.933 1.00 52.33 C ATOM 125 O PRO A 18 -0.526 -13.165 -24.081 1.00 73.54 O ATOM 126 CB PRO A 18 0.258 -14.759 -21.607 1.00 54.22 C ATOM 127 CG PRO A 18 -0.756 -15.261 -20.638 1.00 10.34 C ATOM 128 CD PRO A 18 -0.998 -14.134 -19.671 1.00 61.51 C ATOM 0 HA PRO A 18 0.855 -12.653 -21.906 1.00 33.30 H new ATOM 0 HB2 PRO A 18 0.169 -15.263 -22.570 1.00 54.22 H new ATOM 0 HB3 PRO A 18 1.271 -14.936 -21.247 1.00 54.22 H new ATOM 0 HG2 PRO A 18 -1.677 -15.542 -21.148 1.00 10.34 H new ATOM 0 HG3 PRO A 18 -0.394 -16.149 -20.120 1.00 10.34 H new ATOM 0 HD2 PRO A 18 -2.029 -14.123 -19.316 1.00 61.51 H new ATOM 0 HD3 PRO A 18 -0.359 -14.215 -18.792 1.00 61.51 H new ATOM 136 N ASP A 19 -2.166 -12.572 -22.660 1.00 22.14 N ATOM 137 CA ASP A 19 -3.127 -12.279 -23.717 1.00 24.12 C ATOM 138 C ASP A 19 -3.268 -10.774 -23.921 1.00 45.11 C ATOM 139 O ASP A 19 -3.971 -10.323 -24.824 1.00 43.13 O ATOM 140 CB ASP A 19 -4.488 -12.891 -23.382 1.00 0.51 C ATOM 141 CG ASP A 19 -5.449 -12.841 -24.554 1.00 22.34 C ATOM 142 OD1 ASP A 19 -5.103 -13.377 -25.627 1.00 44.31 O ATOM 143 OD2 ASP A 19 -6.547 -12.267 -24.397 1.00 43.53 O ATOM 0 H ASP A 19 -2.521 -12.425 -21.715 1.00 22.14 H new ATOM 0 HA ASP A 19 -2.757 -12.720 -24.643 1.00 24.12 H new ATOM 0 HB2 ASP A 19 -4.351 -13.927 -23.072 1.00 0.51 H new ATOM 0 HB3 ASP A 19 -4.924 -12.360 -22.536 1.00 0.51 H new ATOM 148 N GLY A 20 -2.594 -10.001 -23.074 1.00 71.02 N ATOM 149 CA GLY A 20 -2.659 -8.555 -23.178 1.00 4.00 C ATOM 150 C GLY A 20 -3.694 -7.953 -22.249 1.00 2.42 C ATOM 151 O GLY A 20 -4.557 -7.190 -22.682 1.00 55.20 O ATOM 0 H GLY A 20 -2.005 -10.350 -22.318 1.00 71.02 H new ATOM 0 HA2 GLY A 20 -1.680 -8.133 -22.949 1.00 4.00 H new ATOM 0 HA3 GLY A 20 -2.893 -8.278 -24.206 1.00 4.00 H new ATOM 155 N ARG A 21 -3.608 -8.297 -20.968 1.00 14.31 N ATOM 156 CA ARG A 21 -4.547 -7.787 -19.976 1.00 11.23 C ATOM 157 C ARG A 21 -3.817 -7.361 -18.705 1.00 72.40 C ATOM 158 O ARG A 21 -3.468 -8.194 -17.868 1.00 24.22 O ATOM 159 CB ARG A 21 -5.597 -8.849 -19.643 1.00 3.45 C ATOM 160 CG ARG A 21 -6.817 -8.295 -18.926 1.00 11.35 C ATOM 161 CD ARG A 21 -7.645 -7.406 -19.840 1.00 71.05 C ATOM 162 NE ARG A 21 -7.234 -6.007 -19.763 1.00 12.30 N ATOM 163 CZ ARG A 21 -7.783 -5.038 -20.488 1.00 63.43 C ATOM 164 NH1 ARG A 21 -8.760 -5.316 -21.340 1.00 63.24 N ATOM 165 NH2 ARG A 21 -7.354 -3.789 -20.362 1.00 13.05 N ATOM 0 H ARG A 21 -2.898 -8.926 -20.593 1.00 14.31 H new ATOM 0 HA ARG A 21 -5.045 -6.914 -20.398 1.00 11.23 H new ATOM 0 HB2 ARG A 21 -5.917 -9.333 -20.566 1.00 3.45 H new ATOM 0 HB3 ARG A 21 -5.139 -9.618 -19.021 1.00 3.45 H new ATOM 0 HG2 ARG A 21 -7.432 -9.118 -18.563 1.00 11.35 H new ATOM 0 HG3 ARG A 21 -6.499 -7.725 -18.053 1.00 11.35 H new ATOM 0 HD2 ARG A 21 -7.550 -7.755 -20.868 1.00 71.05 H new ATOM 0 HD3 ARG A 21 -8.698 -7.490 -19.570 1.00 71.05 H new ATOM 0 HE ARG A 21 -6.484 -5.760 -19.117 1.00 12.30 H new ATOM 0 HH11 ARG A 21 -9.092 -6.275 -21.440 1.00 63.24 H new ATOM 0 HH12 ARG A 21 -9.180 -4.571 -21.895 1.00 63.24 H new ATOM 0 HH21 ARG A 21 -6.602 -3.572 -19.708 1.00 13.05 H new ATOM 0 HH22 ARG A 21 -7.776 -3.046 -20.919 1.00 13.05 H new ATOM 179 N THR A 22 -3.589 -6.059 -18.567 1.00 53.23 N ATOM 180 CA THR A 22 -2.900 -5.523 -17.401 1.00 0.44 C ATOM 181 C THR A 22 -3.741 -5.689 -16.140 1.00 61.52 C ATOM 182 O THR A 22 -4.779 -5.045 -15.985 1.00 22.40 O ATOM 183 CB THR A 22 -2.561 -4.031 -17.584 1.00 73.34 C ATOM 184 OG1 THR A 22 -2.036 -3.806 -18.897 1.00 71.34 O ATOM 185 CG2 THR A 22 -1.551 -3.574 -16.543 1.00 41.53 C ATOM 0 H THR A 22 -3.872 -5.356 -19.249 1.00 53.23 H new ATOM 0 HA THR A 22 -1.974 -6.088 -17.295 1.00 0.44 H new ATOM 0 HB THR A 22 -3.477 -3.454 -17.456 1.00 73.34 H new ATOM 0 HG1 THR A 22 -1.825 -2.855 -19.006 1.00 71.34 H new ATOM 0 HG21 THR A 22 -1.327 -2.518 -16.692 1.00 41.53 H new ATOM 0 HG22 THR A 22 -1.965 -3.720 -15.545 1.00 41.53 H new ATOM 0 HG23 THR A 22 -0.635 -4.157 -16.644 1.00 41.53 H new ATOM 193 N TYR A 23 -3.287 -6.557 -15.242 1.00 42.43 N ATOM 194 CA TYR A 23 -3.999 -6.809 -13.995 1.00 71.24 C ATOM 195 C TYR A 23 -3.099 -6.547 -12.791 1.00 73.54 C ATOM 196 O TYR A 23 -1.880 -6.702 -12.868 1.00 11.31 O ATOM 197 CB TYR A 23 -4.512 -8.250 -13.959 1.00 41.23 C ATOM 198 CG TYR A 23 -3.411 -9.286 -14.000 1.00 52.43 C ATOM 199 CD1 TYR A 23 -2.684 -9.601 -12.859 1.00 41.13 C ATOM 200 CD2 TYR A 23 -3.099 -9.950 -15.180 1.00 52.23 C ATOM 201 CE1 TYR A 23 -1.677 -10.546 -12.893 1.00 1.05 C ATOM 202 CE2 TYR A 23 -2.095 -10.897 -15.222 1.00 62.45 C ATOM 203 CZ TYR A 23 -1.386 -11.192 -14.076 1.00 53.43 C ATOM 204 OH TYR A 23 -0.385 -12.135 -14.113 1.00 41.32 O ATOM 0 H TYR A 23 -2.429 -7.098 -15.355 1.00 42.43 H new ATOM 0 HA TYR A 23 -4.848 -6.127 -13.946 1.00 71.24 H new ATOM 0 HB2 TYR A 23 -5.102 -8.394 -13.054 1.00 41.23 H new ATOM 0 HB3 TYR A 23 -5.181 -8.410 -14.804 1.00 41.23 H new ATOM 0 HD1 TYR A 23 -2.910 -9.099 -11.930 1.00 41.13 H new ATOM 0 HD2 TYR A 23 -3.651 -9.722 -16.080 1.00 52.23 H new ATOM 0 HE1 TYR A 23 -1.120 -10.778 -11.997 1.00 1.05 H new ATOM 0 HE2 TYR A 23 -1.866 -11.404 -16.148 1.00 62.45 H new ATOM 0 HH TYR A 23 -0.309 -12.496 -15.021 1.00 41.32 H new ATOM 214 N TYR A 24 -3.710 -6.151 -11.680 1.00 63.32 N ATOM 215 CA TYR A 24 -2.965 -5.866 -10.459 1.00 74.04 C ATOM 216 C TYR A 24 -3.062 -7.030 -9.478 1.00 14.24 C ATOM 217 O TYR A 24 -4.093 -7.698 -9.389 1.00 2.21 O ATOM 218 CB TYR A 24 -3.490 -4.587 -9.805 1.00 4.14 C ATOM 219 CG TYR A 24 -3.491 -3.390 -10.729 1.00 75.41 C ATOM 220 CD1 TYR A 24 -4.496 -3.219 -11.673 1.00 73.34 C ATOM 221 CD2 TYR A 24 -2.488 -2.432 -10.659 1.00 53.30 C ATOM 222 CE1 TYR A 24 -4.502 -2.128 -12.521 1.00 20.13 C ATOM 223 CE2 TYR A 24 -2.487 -1.337 -11.501 1.00 42.32 C ATOM 224 CZ TYR A 24 -3.495 -1.189 -12.430 1.00 74.44 C ATOM 225 OH TYR A 24 -3.497 -0.101 -13.272 1.00 44.30 O ATOM 0 H TYR A 24 -4.718 -6.020 -11.600 1.00 63.32 H new ATOM 0 HA TYR A 24 -1.917 -5.726 -10.726 1.00 74.04 H new ATOM 0 HB2 TYR A 24 -4.505 -4.761 -9.449 1.00 4.14 H new ATOM 0 HB3 TYR A 24 -2.880 -4.360 -8.930 1.00 4.14 H new ATOM 0 HD1 TYR A 24 -5.286 -3.952 -11.745 1.00 73.34 H new ATOM 0 HD2 TYR A 24 -1.695 -2.545 -9.934 1.00 53.30 H new ATOM 0 HE1 TYR A 24 -5.290 -2.011 -13.250 1.00 20.13 H new ATOM 0 HE2 TYR A 24 -1.700 -0.600 -11.432 1.00 42.32 H new ATOM 0 HH TYR A 24 -2.575 0.124 -13.518 1.00 44.30 H new ATOM 235 N TYR A 25 -1.982 -7.266 -8.742 1.00 1.21 N ATOM 236 CA TYR A 25 -1.943 -8.349 -7.767 1.00 62.41 C ATOM 237 C TYR A 25 -1.275 -7.894 -6.473 1.00 32.30 C ATOM 238 O TYR A 25 -0.107 -7.509 -6.466 1.00 40.05 O ATOM 239 CB TYR A 25 -1.197 -9.554 -8.343 1.00 23.45 C ATOM 240 CG TYR A 25 -1.073 -10.709 -7.374 1.00 72.01 C ATOM 241 CD1 TYR A 25 -0.060 -10.739 -6.424 1.00 2.32 C ATOM 242 CD2 TYR A 25 -1.969 -11.771 -7.410 1.00 2.52 C ATOM 243 CE1 TYR A 25 0.057 -11.792 -5.537 1.00 45.24 C ATOM 244 CE2 TYR A 25 -1.860 -12.827 -6.526 1.00 51.14 C ATOM 245 CZ TYR A 25 -0.845 -12.833 -5.592 1.00 73.23 C ATOM 246 OH TYR A 25 -0.733 -13.884 -4.712 1.00 23.45 O ATOM 0 H TYR A 25 -1.122 -6.722 -8.802 1.00 1.21 H new ATOM 0 HA TYR A 25 -2.969 -8.638 -7.542 1.00 62.41 H new ATOM 0 HB2 TYR A 25 -1.714 -9.896 -9.239 1.00 23.45 H new ATOM 0 HB3 TYR A 25 -0.200 -9.240 -8.651 1.00 23.45 H new ATOM 0 HD1 TYR A 25 0.648 -9.925 -6.378 1.00 2.32 H new ATOM 0 HD2 TYR A 25 -2.764 -11.771 -8.141 1.00 2.52 H new ATOM 0 HE1 TYR A 25 0.851 -11.799 -4.805 1.00 45.24 H new ATOM 0 HE2 TYR A 25 -2.566 -13.644 -6.566 1.00 51.14 H new ATOM 0 HH TYR A 25 -1.447 -14.532 -4.884 1.00 23.45 H new ATOM 256 N ASN A 26 -2.027 -7.943 -5.378 1.00 52.22 N ATOM 257 CA ASN A 26 -1.510 -7.536 -4.077 1.00 3.12 C ATOM 258 C ASN A 26 -0.713 -8.665 -3.431 1.00 32.43 C ATOM 259 O ASN A 26 -1.215 -9.777 -3.262 1.00 71.43 O ATOM 260 CB ASN A 26 -2.658 -7.115 -3.157 1.00 22.41 C ATOM 261 CG ASN A 26 -2.165 -6.553 -1.838 1.00 31.05 C ATOM 262 OD1 ASN A 26 -2.621 -6.958 -0.768 1.00 73.33 O ATOM 263 ND2 ASN A 26 -1.229 -5.614 -1.908 1.00 1.24 N ATOM 0 H ASN A 26 -2.996 -8.261 -5.366 1.00 52.22 H new ATOM 0 HA ASN A 26 -0.845 -6.686 -4.228 1.00 3.12 H new ATOM 0 HB2 ASN A 26 -3.269 -6.367 -3.662 1.00 22.41 H new ATOM 0 HB3 ASN A 26 -3.300 -7.975 -2.965 1.00 22.41 H new ATOM 0 HD21 ASN A 26 -0.859 -5.198 -1.053 1.00 1.24 H new ATOM 0 HD22 ASN A 26 -0.880 -5.309 -2.816 1.00 1.24 H new ATOM 270 N THR A 27 0.532 -8.373 -3.070 1.00 4.34 N ATOM 271 CA THR A 27 1.399 -9.363 -2.443 1.00 0.54 C ATOM 272 C THR A 27 1.127 -9.463 -0.946 1.00 54.31 C ATOM 273 O THR A 27 1.536 -10.423 -0.295 1.00 20.11 O ATOM 274 CB THR A 27 2.886 -9.026 -2.661 1.00 2.33 C ATOM 275 OG1 THR A 27 3.264 -7.918 -1.835 1.00 72.15 O ATOM 276 CG2 THR A 27 3.157 -8.693 -4.120 1.00 43.11 C ATOM 0 H THR A 27 0.963 -7.458 -3.201 1.00 4.34 H new ATOM 0 HA THR A 27 1.178 -10.320 -2.915 1.00 0.54 H new ATOM 0 HB THR A 27 3.477 -9.900 -2.388 1.00 2.33 H new ATOM 0 HG1 THR A 27 4.158 -7.609 -2.091 1.00 72.15 H new ATOM 0 HG21 THR A 27 4.214 -8.458 -4.249 1.00 43.11 H new ATOM 0 HG22 THR A 27 2.896 -9.549 -4.743 1.00 43.11 H new ATOM 0 HG23 THR A 27 2.556 -7.833 -4.415 1.00 43.11 H new ATOM 284 N GLU A 28 0.432 -8.465 -0.407 1.00 64.05 N ATOM 285 CA GLU A 28 0.106 -8.442 1.014 1.00 70.45 C ATOM 286 C GLU A 28 -1.065 -9.372 1.318 1.00 54.15 C ATOM 287 O GLU A 28 -1.068 -10.078 2.326 1.00 25.42 O ATOM 288 CB GLU A 28 -0.230 -7.018 1.460 1.00 50.23 C ATOM 289 CG GLU A 28 0.033 -6.764 2.934 1.00 11.15 C ATOM 290 CD GLU A 28 1.447 -6.287 3.201 1.00 24.13 C ATOM 291 OE1 GLU A 28 2.279 -6.350 2.272 1.00 42.02 O ATOM 292 OE2 GLU A 28 1.723 -5.852 4.339 1.00 53.53 O ATOM 0 H GLU A 28 0.085 -7.663 -0.933 1.00 64.05 H new ATOM 0 HA GLU A 28 0.978 -8.791 1.567 1.00 70.45 H new ATOM 0 HB2 GLU A 28 0.355 -6.314 0.869 1.00 50.23 H new ATOM 0 HB3 GLU A 28 -1.280 -6.818 1.247 1.00 50.23 H new ATOM 0 HG2 GLU A 28 -0.673 -6.020 3.302 1.00 11.15 H new ATOM 0 HG3 GLU A 28 -0.149 -7.681 3.495 1.00 11.15 H new ATOM 299 N THR A 29 -2.062 -9.366 0.438 1.00 50.25 N ATOM 300 CA THR A 29 -3.240 -10.206 0.611 1.00 12.13 C ATOM 301 C THR A 29 -3.238 -11.368 -0.376 1.00 5.34 C ATOM 302 O THR A 29 -4.089 -12.254 -0.310 1.00 34.25 O ATOM 303 CB THR A 29 -4.539 -9.397 0.431 1.00 45.10 C ATOM 304 OG1 THR A 29 -4.735 -9.088 -0.953 1.00 70.24 O ATOM 305 CG2 THR A 29 -4.491 -8.110 1.241 1.00 73.10 C ATOM 0 H THR A 29 -2.076 -8.788 -0.402 1.00 50.25 H new ATOM 0 HA THR A 29 -3.202 -10.597 1.628 1.00 12.13 H new ATOM 0 HB THR A 29 -5.371 -10.003 0.789 1.00 45.10 H new ATOM 0 HG1 THR A 29 -4.241 -8.273 -1.179 1.00 70.24 H new ATOM 0 HG21 THR A 29 -5.419 -7.555 1.098 1.00 73.10 H new ATOM 0 HG22 THR A 29 -4.370 -8.349 2.298 1.00 73.10 H new ATOM 0 HG23 THR A 29 -3.650 -7.502 0.908 1.00 73.10 H new ATOM 313 N LYS A 30 -2.274 -11.358 -1.291 1.00 32.34 N ATOM 314 CA LYS A 30 -2.159 -12.412 -2.291 1.00 65.53 C ATOM 315 C LYS A 30 -3.411 -12.478 -3.160 1.00 44.20 C ATOM 316 O LYS A 30 -3.893 -13.562 -3.487 1.00 52.52 O ATOM 317 CB LYS A 30 -1.924 -13.764 -1.613 1.00 73.21 C ATOM 318 CG LYS A 30 -0.712 -13.784 -0.699 1.00 3.03 C ATOM 319 CD LYS A 30 0.572 -14.012 -1.479 1.00 72.44 C ATOM 320 CE LYS A 30 1.624 -14.709 -0.630 1.00 71.45 C ATOM 321 NZ LYS A 30 2.881 -14.951 -1.392 1.00 54.52 N ATOM 0 H LYS A 30 -1.561 -10.631 -1.360 1.00 32.34 H new ATOM 0 HA LYS A 30 -1.307 -12.180 -2.930 1.00 65.53 H new ATOM 0 HB2 LYS A 30 -2.809 -14.030 -1.035 1.00 73.21 H new ATOM 0 HB3 LYS A 30 -1.803 -14.529 -2.380 1.00 73.21 H new ATOM 0 HG2 LYS A 30 -0.647 -12.840 -0.158 1.00 3.03 H new ATOM 0 HG3 LYS A 30 -0.830 -14.570 0.046 1.00 3.03 H new ATOM 0 HD2 LYS A 30 0.360 -14.613 -2.363 1.00 72.44 H new ATOM 0 HD3 LYS A 30 0.961 -13.056 -1.829 1.00 72.44 H new ATOM 0 HE2 LYS A 30 1.843 -14.101 0.248 1.00 71.45 H new ATOM 0 HE3 LYS A 30 1.229 -15.659 -0.270 1.00 71.45 H new ATOM 0 HZ1 LYS A 30 3.573 -15.428 -0.779 1.00 54.52 H new ATOM 0 HZ2 LYS A 30 2.677 -15.552 -2.216 1.00 54.52 H new ATOM 0 HZ3 LYS A 30 3.272 -14.043 -1.714 1.00 54.52 H new ATOM 335 N GLN A 31 -3.930 -11.312 -3.531 1.00 3.24 N ATOM 336 CA GLN A 31 -5.125 -11.238 -4.362 1.00 72.22 C ATOM 337 C GLN A 31 -4.815 -10.584 -5.705 1.00 11.15 C ATOM 338 O GLN A 31 -3.732 -10.034 -5.903 1.00 22.04 O ATOM 339 CB GLN A 31 -6.225 -10.456 -3.642 1.00 74.35 C ATOM 340 CG GLN A 31 -6.659 -11.086 -2.328 1.00 41.33 C ATOM 341 CD GLN A 31 -7.691 -12.180 -2.518 1.00 2.03 C ATOM 342 OE1 GLN A 31 -8.489 -12.141 -3.454 1.00 52.04 O ATOM 343 NE2 GLN A 31 -7.680 -13.165 -1.627 1.00 11.20 N ATOM 0 H GLN A 31 -3.541 -10.406 -3.269 1.00 3.24 H new ATOM 0 HA GLN A 31 -5.473 -12.255 -4.546 1.00 72.22 H new ATOM 0 HB2 GLN A 31 -5.873 -9.442 -3.451 1.00 74.35 H new ATOM 0 HB3 GLN A 31 -7.091 -10.374 -4.299 1.00 74.35 H new ATOM 0 HG2 GLN A 31 -5.786 -11.499 -1.822 1.00 41.33 H new ATOM 0 HG3 GLN A 31 -7.069 -10.314 -1.677 1.00 41.33 H new ATOM 0 HE21 GLN A 31 -7.000 -13.157 -0.866 1.00 11.20 H new ATOM 0 HE22 GLN A 31 -8.351 -13.929 -1.703 1.00 11.20 H new ATOM 352 N SER A 32 -5.773 -10.648 -6.624 1.00 10.22 N ATOM 353 CA SER A 32 -5.601 -10.065 -7.949 1.00 65.13 C ATOM 354 C SER A 32 -6.884 -9.385 -8.415 1.00 74.22 C ATOM 355 O SER A 32 -7.981 -9.732 -7.974 1.00 63.45 O ATOM 356 CB SER A 32 -5.188 -11.143 -8.954 1.00 5.15 C ATOM 357 OG SER A 32 -6.309 -11.627 -9.672 1.00 42.12 O ATOM 0 H SER A 32 -6.676 -11.098 -6.475 1.00 10.22 H new ATOM 0 HA SER A 32 -4.814 -9.313 -7.888 1.00 65.13 H new ATOM 0 HB2 SER A 32 -4.455 -10.734 -9.650 1.00 5.15 H new ATOM 0 HB3 SER A 32 -4.704 -11.967 -8.430 1.00 5.15 H new ATOM 0 HG SER A 32 -6.018 -12.313 -10.308 1.00 42.12 H new ATOM 363 N THR A 33 -6.741 -8.413 -9.310 1.00 45.14 N ATOM 364 CA THR A 33 -7.887 -7.682 -9.836 1.00 62.32 C ATOM 365 C THR A 33 -7.566 -7.054 -11.187 1.00 64.04 C ATOM 366 O THR A 33 -6.414 -7.048 -11.621 1.00 44.13 O ATOM 367 CB THR A 33 -8.343 -6.577 -8.864 1.00 64.45 C ATOM 368 OG1 THR A 33 -9.592 -6.028 -9.299 1.00 4.14 O ATOM 369 CG2 THR A 33 -7.301 -5.473 -8.774 1.00 43.31 C ATOM 0 H THR A 33 -5.842 -8.113 -9.686 1.00 45.14 H new ATOM 0 HA THR A 33 -8.694 -8.405 -9.957 1.00 62.32 H new ATOM 0 HB THR A 33 -8.466 -7.020 -7.876 1.00 64.45 H new ATOM 0 HG1 THR A 33 -9.876 -5.328 -8.675 1.00 4.14 H new ATOM 0 HG21 THR A 33 -7.645 -4.704 -8.082 1.00 43.31 H new ATOM 0 HG22 THR A 33 -6.360 -5.889 -8.415 1.00 43.31 H new ATOM 0 HG23 THR A 33 -7.151 -5.033 -9.760 1.00 43.31 H new ATOM 377 N TRP A 34 -8.590 -6.526 -11.847 1.00 70.24 N ATOM 378 CA TRP A 34 -8.416 -5.894 -13.150 1.00 64.33 C ATOM 379 C TRP A 34 -8.389 -4.376 -13.019 1.00 43.55 C ATOM 380 O TRP A 34 -7.924 -3.675 -13.918 1.00 22.10 O ATOM 381 CB TRP A 34 -9.538 -6.317 -14.099 1.00 52.04 C ATOM 382 CG TRP A 34 -9.708 -7.803 -14.194 1.00 62.13 C ATOM 383 CD1 TRP A 34 -10.728 -8.547 -13.673 1.00 1.40 C ATOM 384 CD2 TRP A 34 -8.830 -8.726 -14.849 1.00 0.33 C ATOM 385 NE1 TRP A 34 -10.537 -9.876 -13.964 1.00 11.11 N ATOM 386 CE2 TRP A 34 -9.380 -10.012 -14.685 1.00 15.00 C ATOM 387 CE3 TRP A 34 -7.634 -8.590 -15.559 1.00 30.44 C ATOM 388 CZ2 TRP A 34 -8.774 -11.152 -15.205 1.00 21.54 C ATOM 389 CZ3 TRP A 34 -7.033 -9.723 -16.073 1.00 71.34 C ATOM 390 CH2 TRP A 34 -7.604 -10.991 -15.895 1.00 43.31 C ATOM 0 H TRP A 34 -9.550 -6.523 -11.502 1.00 70.24 H new ATOM 0 HA TRP A 34 -7.461 -6.221 -13.560 1.00 64.33 H new ATOM 0 HB2 TRP A 34 -10.475 -5.872 -13.763 1.00 52.04 H new ATOM 0 HB3 TRP A 34 -9.334 -5.918 -15.092 1.00 52.04 H new ATOM 0 HD1 TRP A 34 -11.562 -8.149 -13.114 1.00 1.40 H new ATOM 0 HE1 TRP A 34 -11.156 -10.638 -13.688 1.00 11.11 H new ATOM 0 HE3 TRP A 34 -7.188 -7.617 -15.703 1.00 30.44 H new ATOM 0 HZ2 TRP A 34 -9.212 -12.130 -15.068 1.00 21.54 H new ATOM 0 HZ3 TRP A 34 -6.107 -9.630 -16.621 1.00 71.34 H new ATOM 0 HH2 TRP A 34 -7.111 -11.857 -16.311 1.00 43.31 H new ATOM 401 N GLU A 35 -8.890 -3.874 -11.895 1.00 43.51 N ATOM 402 CA GLU A 35 -8.923 -2.437 -11.649 1.00 3.32 C ATOM 403 C GLU A 35 -7.771 -2.014 -10.741 1.00 14.22 C ATOM 404 O GLU A 35 -7.374 -2.751 -9.839 1.00 23.14 O ATOM 405 CB GLU A 35 -10.258 -2.035 -11.018 1.00 62.25 C ATOM 406 CG GLU A 35 -10.519 -2.694 -9.674 1.00 43.23 C ATOM 407 CD GLU A 35 -11.560 -1.956 -8.855 1.00 40.13 C ATOM 408 OE1 GLU A 35 -12.568 -1.508 -9.441 1.00 3.22 O ATOM 409 OE2 GLU A 35 -11.366 -1.827 -7.628 1.00 55.02 O ATOM 0 H GLU A 35 -9.278 -4.440 -11.141 1.00 43.51 H new ATOM 0 HA GLU A 35 -8.814 -1.928 -12.607 1.00 3.32 H new ATOM 0 HB2 GLU A 35 -10.280 -0.952 -10.893 1.00 62.25 H new ATOM 0 HB3 GLU A 35 -11.066 -2.293 -11.703 1.00 62.25 H new ATOM 0 HG2 GLU A 35 -10.849 -3.720 -9.835 1.00 43.23 H new ATOM 0 HG3 GLU A 35 -9.587 -2.744 -9.111 1.00 43.23 H new ATOM 416 N LYS A 36 -7.239 -0.821 -10.986 1.00 75.24 N ATOM 417 CA LYS A 36 -6.134 -0.298 -10.192 1.00 55.43 C ATOM 418 C LYS A 36 -6.491 -0.279 -8.709 1.00 53.44 C ATOM 419 O LYS A 36 -7.660 -0.217 -8.328 1.00 74.23 O ATOM 420 CB LYS A 36 -5.769 1.114 -10.658 1.00 24.42 C ATOM 421 CG LYS A 36 -6.947 2.072 -10.679 1.00 30.30 C ATOM 422 CD LYS A 36 -6.669 3.278 -11.560 1.00 1.44 C ATOM 423 CE LYS A 36 -5.767 4.283 -10.860 1.00 4.14 C ATOM 424 NZ LYS A 36 -5.866 5.638 -11.470 1.00 74.31 N ATOM 0 H LYS A 36 -7.556 -0.198 -11.729 1.00 75.24 H new ATOM 0 HA LYS A 36 -5.275 -0.954 -10.332 1.00 55.43 H new ATOM 0 HB2 LYS A 36 -4.997 1.516 -10.002 1.00 24.42 H new ATOM 0 HB3 LYS A 36 -5.340 1.058 -11.658 1.00 24.42 H new ATOM 0 HG2 LYS A 36 -7.834 1.552 -11.042 1.00 30.30 H new ATOM 0 HG3 LYS A 36 -7.165 2.404 -9.664 1.00 30.30 H new ATOM 0 HD2 LYS A 36 -6.200 2.952 -12.488 1.00 1.44 H new ATOM 0 HD3 LYS A 36 -7.610 3.758 -11.830 1.00 1.44 H new ATOM 0 HE2 LYS A 36 -6.036 4.339 -9.805 1.00 4.14 H new ATOM 0 HE3 LYS A 36 -4.734 3.938 -10.907 1.00 4.14 H new ATOM 0 HZ1 LYS A 36 -5.236 6.293 -10.964 1.00 74.31 H new ATOM 0 HZ2 LYS A 36 -5.585 5.590 -12.470 1.00 74.31 H new ATOM 0 HZ3 LYS A 36 -6.846 5.978 -11.402 1.00 74.31 H new ATOM 438 N PRO A 37 -5.462 -0.331 -7.851 1.00 43.13 N ATOM 439 CA PRO A 37 -5.642 -0.319 -6.397 1.00 11.24 C ATOM 440 C PRO A 37 -6.128 1.033 -5.884 1.00 22.41 C ATOM 441 O PRO A 37 -5.345 1.829 -5.365 1.00 64.55 O ATOM 442 CB PRO A 37 -4.240 -0.621 -5.863 1.00 4.43 C ATOM 443 CG PRO A 37 -3.318 -0.163 -6.940 1.00 23.31 C ATOM 444 CD PRO A 37 -4.042 -0.405 -8.235 1.00 60.22 C ATOM 0 HA PRO A 37 -6.399 -1.034 -6.074 1.00 11.24 H new ATOM 0 HB2 PRO A 37 -4.050 -0.093 -4.928 1.00 4.43 H new ATOM 0 HB3 PRO A 37 -4.114 -1.684 -5.660 1.00 4.43 H new ATOM 0 HG2 PRO A 37 -3.073 0.892 -6.821 1.00 23.31 H new ATOM 0 HG3 PRO A 37 -2.378 -0.714 -6.910 1.00 23.31 H new ATOM 0 HD2 PRO A 37 -3.788 0.346 -8.983 1.00 60.22 H new ATOM 0 HD3 PRO A 37 -3.791 -1.377 -8.660 1.00 60.22 H new ATOM 452 N ASP A 38 -7.424 1.285 -6.032 1.00 4.14 N ATOM 453 CA ASP A 38 -8.014 2.540 -5.582 1.00 12.33 C ATOM 454 C ASP A 38 -9.214 2.282 -4.675 1.00 42.43 C ATOM 455 O ASP A 38 -9.136 2.463 -3.460 1.00 13.10 O ATOM 456 CB ASP A 38 -8.439 3.388 -6.782 1.00 30.20 C ATOM 457 CG ASP A 38 -9.072 4.702 -6.368 1.00 32.40 C ATOM 458 OD1 ASP A 38 -8.990 5.048 -5.171 1.00 44.43 O ATOM 459 OD2 ASP A 38 -9.651 5.383 -7.240 1.00 72.44 O ATOM 0 H ASP A 38 -8.086 0.637 -6.460 1.00 4.14 H new ATOM 0 HA ASP A 38 -7.260 3.083 -5.012 1.00 12.33 H new ATOM 0 HB2 ASP A 38 -7.569 3.588 -7.408 1.00 30.20 H new ATOM 0 HB3 ASP A 38 -9.146 2.823 -7.390 1.00 30.20 H new ATOM 464 N ASP A 39 -10.322 1.860 -5.275 1.00 3.43 N ATOM 465 CA ASP A 39 -11.538 1.578 -4.522 1.00 31.33 C ATOM 466 C ASP A 39 -11.383 0.304 -3.696 1.00 43.23 C ATOM 467 O ASP A 39 -11.138 -0.774 -4.240 1.00 55.22 O ATOM 468 CB ASP A 39 -12.731 1.443 -5.470 1.00 3.31 C ATOM 469 CG ASP A 39 -12.676 2.437 -6.613 1.00 40.24 C ATOM 470 OD1 ASP A 39 -12.021 2.134 -7.633 1.00 33.30 O ATOM 471 OD2 ASP A 39 -13.289 3.518 -6.489 1.00 45.13 O ATOM 0 H ASP A 39 -10.403 1.706 -6.280 1.00 3.43 H new ATOM 0 HA ASP A 39 -11.716 2.411 -3.842 1.00 31.33 H new ATOM 0 HB2 ASP A 39 -12.758 0.431 -5.873 1.00 3.31 H new ATOM 0 HB3 ASP A 39 -13.655 1.588 -4.910 1.00 3.31 H new TER 476 ASP A 39