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 11 SER OG : rot -135:sc= 0.794 USER MOD Set 1.2: A 27 THR OG1 : rot -73:sc= 0.857 USER MOD Set 2.1: A 26 ASN : amide:sc= -1.53 K(o=-1.5,f=-7.6!) USER MOD Set 2.2: A 29 THR OG1 : rot -83:sc= 0.0307 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.25 X(o=-0.25,f=-0.073) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -71:sc= 0.902 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= -0.0625 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.159 K(o=-0.16,f=-1.7!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.127 USER MOD Single : A 36 LYS NZ :NH3+ -164:sc= -0.04 (180deg=-0.44) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 10 2.074 0.916 -0.412 1.00 4.32 N ATOM 2 CA GLY A 10 1.410 -0.348 -0.668 1.00 20.20 C ATOM 3 C GLY A 10 2.364 -1.412 -1.175 1.00 14.11 C ATOM 4 O GLY A 10 3.575 -1.197 -1.223 1.00 73.33 O ATOM 0 HA2 GLY A 10 0.935 -0.697 0.249 1.00 20.20 H new ATOM 0 HA3 GLY A 10 0.617 -0.197 -1.400 1.00 20.20 H new ATOM 8 N SER A 11 1.817 -2.563 -1.552 1.00 70.23 N ATOM 9 CA SER A 11 2.628 -3.667 -2.053 1.00 1.22 C ATOM 10 C SER A 11 1.944 -4.353 -3.231 1.00 41.24 C ATOM 11 O SER A 11 2.091 -5.558 -3.432 1.00 61.43 O ATOM 12 CB SER A 11 2.889 -4.682 -0.939 1.00 21.15 C ATOM 13 OG SER A 11 4.120 -5.354 -1.139 1.00 65.10 O ATOM 0 H SER A 11 0.816 -2.756 -1.520 1.00 70.23 H new ATOM 0 HA SER A 11 3.580 -3.260 -2.395 1.00 1.22 H new ATOM 0 HB2 SER A 11 2.901 -4.173 0.025 1.00 21.15 H new ATOM 0 HB3 SER A 11 2.076 -5.408 -0.906 1.00 21.15 H new ATOM 0 HG SER A 11 3.996 -6.315 -0.989 1.00 65.10 H new ATOM 19 N TRP A 12 1.197 -3.576 -4.007 1.00 34.01 N ATOM 20 CA TRP A 12 0.489 -4.108 -5.166 1.00 41.12 C ATOM 21 C TRP A 12 1.372 -4.068 -6.408 1.00 42.25 C ATOM 22 O TRP A 12 1.848 -3.005 -6.811 1.00 75.52 O ATOM 23 CB TRP A 12 -0.796 -3.316 -5.413 1.00 2.31 C ATOM 24 CG TRP A 12 -1.788 -3.429 -4.295 1.00 24.21 C ATOM 25 CD1 TRP A 12 -1.656 -2.933 -3.029 1.00 53.14 C ATOM 26 CD2 TRP A 12 -3.061 -4.082 -4.342 1.00 21.10 C ATOM 27 NE1 TRP A 12 -2.772 -3.238 -2.287 1.00 5.02 N ATOM 28 CE2 TRP A 12 -3.648 -3.942 -3.069 1.00 53.33 C ATOM 29 CE3 TRP A 12 -3.763 -4.770 -5.336 1.00 1.35 C ATOM 30 CZ2 TRP A 12 -4.903 -4.465 -2.767 1.00 25.11 C ATOM 31 CZ3 TRP A 12 -5.008 -5.289 -5.034 1.00 5.33 C ATOM 32 CH2 TRP A 12 -5.567 -5.134 -3.759 1.00 15.34 C ATOM 0 H TRP A 12 1.066 -2.576 -3.855 1.00 34.01 H new ATOM 0 HA TRP A 12 0.232 -5.147 -4.958 1.00 41.12 H new ATOM 0 HB2 TRP A 12 -0.544 -2.266 -5.561 1.00 2.31 H new ATOM 0 HB3 TRP A 12 -1.258 -3.666 -6.336 1.00 2.31 H new ATOM 0 HD1 TRP A 12 -0.801 -2.383 -2.665 1.00 53.14 H new ATOM 0 HE1 TRP A 12 -2.923 -2.981 -1.311 1.00 5.02 H new ATOM 0 HE3 TRP A 12 -3.340 -4.894 -6.322 1.00 1.35 H new ATOM 0 HZ2 TRP A 12 -5.337 -4.347 -1.785 1.00 25.11 H new ATOM 0 HZ3 TRP A 12 -5.559 -5.823 -5.794 1.00 5.33 H new ATOM 0 HH2 TRP A 12 -6.542 -5.551 -3.555 1.00 15.34 H new ATOM 43 N THR A 13 1.589 -5.232 -7.013 1.00 52.34 N ATOM 44 CA THR A 13 2.416 -5.329 -8.210 1.00 33.15 C ATOM 45 C THR A 13 1.567 -5.247 -9.473 1.00 72.00 C ATOM 46 O THR A 13 0.456 -5.775 -9.520 1.00 65.25 O ATOM 47 CB THR A 13 3.221 -6.642 -8.230 1.00 41.03 C ATOM 48 OG1 THR A 13 2.336 -7.761 -8.110 1.00 24.50 O ATOM 49 CG2 THR A 13 4.239 -6.670 -7.100 1.00 63.14 C ATOM 0 H THR A 13 1.203 -6.121 -6.694 1.00 52.34 H new ATOM 0 HA THR A 13 3.108 -4.487 -8.186 1.00 33.15 H new ATOM 0 HB THR A 13 3.754 -6.701 -9.179 1.00 41.03 H new ATOM 0 HG1 THR A 13 2.855 -8.592 -8.125 1.00 24.50 H new ATOM 0 HG21 THR A 13 4.795 -7.607 -7.135 1.00 63.14 H new ATOM 0 HG22 THR A 13 4.929 -5.834 -7.211 1.00 63.14 H new ATOM 0 HG23 THR A 13 3.723 -6.590 -6.143 1.00 63.14 H new ATOM 57 N GLU A 14 2.097 -4.582 -10.495 1.00 2.03 N ATOM 58 CA GLU A 14 1.386 -4.432 -11.759 1.00 2.41 C ATOM 59 C GLU A 14 1.890 -5.438 -12.790 1.00 3.34 C ATOM 60 O GLU A 14 3.009 -5.322 -13.291 1.00 22.31 O ATOM 61 CB GLU A 14 1.551 -3.008 -12.296 1.00 63.41 C ATOM 62 CG GLU A 14 0.291 -2.449 -12.936 1.00 25.25 C ATOM 63 CD GLU A 14 0.583 -1.622 -14.173 1.00 32.23 C ATOM 64 OE1 GLU A 14 1.292 -2.125 -15.070 1.00 15.45 O ATOM 65 OE2 GLU A 14 0.101 -0.472 -14.244 1.00 22.05 O ATOM 0 H GLU A 14 3.016 -4.139 -10.472 1.00 2.03 H new ATOM 0 HA GLU A 14 0.329 -4.624 -11.577 1.00 2.41 H new ATOM 0 HB2 GLU A 14 1.854 -2.353 -11.479 1.00 63.41 H new ATOM 0 HB3 GLU A 14 2.357 -2.997 -13.030 1.00 63.41 H new ATOM 0 HG2 GLU A 14 -0.373 -3.272 -13.202 1.00 25.25 H new ATOM 0 HG3 GLU A 14 -0.239 -1.834 -12.209 1.00 25.25 H new ATOM 72 N HIS A 15 1.057 -6.425 -13.101 1.00 35.11 N ATOM 73 CA HIS A 15 1.417 -7.452 -14.072 1.00 33.32 C ATOM 74 C HIS A 15 0.295 -7.659 -15.085 1.00 31.50 C ATOM 75 O HIS A 15 -0.860 -7.873 -14.714 1.00 44.12 O ATOM 76 CB HIS A 15 1.727 -8.770 -13.361 1.00 1.34 C ATOM 77 CG HIS A 15 3.177 -9.142 -13.395 1.00 45.14 C ATOM 78 ND1 HIS A 15 3.820 -9.766 -12.347 1.00 34.11 N ATOM 79 CD2 HIS A 15 4.111 -8.976 -14.361 1.00 61.13 C ATOM 80 CE1 HIS A 15 5.086 -9.967 -12.666 1.00 11.54 C ATOM 81 NE2 HIS A 15 5.288 -9.497 -13.883 1.00 45.43 N ATOM 0 H HIS A 15 0.128 -6.536 -12.695 1.00 35.11 H new ATOM 0 HA HIS A 15 2.307 -7.117 -14.605 1.00 33.32 H new ATOM 0 HB2 HIS A 15 1.403 -8.698 -12.323 1.00 1.34 H new ATOM 0 HB3 HIS A 15 1.145 -9.568 -13.822 1.00 1.34 H new ATOM 0 HD2 HIS A 15 3.959 -8.519 -15.328 1.00 61.13 H new ATOM 0 HE1 HIS A 15 5.829 -10.436 -12.038 1.00 11.54 H new ATOM 0 HE2 HIS A 15 6.175 -9.518 -14.387 1.00 45.43 H new ATOM 89 N LYS A 16 0.642 -7.594 -16.366 1.00 32.41 N ATOM 90 CA LYS A 16 -0.335 -7.775 -17.434 1.00 23.14 C ATOM 91 C LYS A 16 -0.295 -9.202 -17.972 1.00 3.13 C ATOM 92 O LYS A 16 0.778 -9.779 -18.147 1.00 21.41 O ATOM 93 CB LYS A 16 -0.070 -6.783 -18.568 1.00 64.24 C ATOM 94 CG LYS A 16 1.375 -6.766 -19.036 1.00 64.01 C ATOM 95 CD LYS A 16 1.548 -5.912 -20.281 1.00 65.31 C ATOM 96 CE LYS A 16 0.991 -6.606 -21.515 1.00 10.04 C ATOM 97 NZ LYS A 16 1.595 -6.077 -22.769 1.00 33.11 N ATOM 0 H LYS A 16 1.593 -7.417 -16.690 1.00 32.41 H new ATOM 0 HA LYS A 16 -1.327 -7.589 -17.021 1.00 23.14 H new ATOM 0 HB2 LYS A 16 -0.714 -7.029 -19.412 1.00 64.24 H new ATOM 0 HB3 LYS A 16 -0.348 -5.782 -18.236 1.00 64.24 H new ATOM 0 HG2 LYS A 16 2.012 -6.382 -18.239 1.00 64.01 H new ATOM 0 HG3 LYS A 16 1.703 -7.784 -19.244 1.00 64.01 H new ATOM 0 HD2 LYS A 16 1.043 -4.956 -20.141 1.00 65.31 H new ATOM 0 HD3 LYS A 16 2.606 -5.695 -20.431 1.00 65.31 H new ATOM 0 HE2 LYS A 16 1.179 -7.677 -21.445 1.00 10.04 H new ATOM 0 HE3 LYS A 16 -0.090 -6.474 -21.549 1.00 10.04 H new ATOM 0 HZ1 LYS A 16 1.189 -6.575 -23.587 1.00 33.11 H new ATOM 0 HZ2 LYS A 16 1.394 -5.060 -22.849 1.00 33.11 H new ATOM 0 HZ3 LYS A 16 2.624 -6.226 -22.748 1.00 33.11 H new ATOM 111 N SER A 17 -1.470 -9.764 -18.233 1.00 75.02 N ATOM 112 CA SER A 17 -1.569 -11.124 -18.749 1.00 75.23 C ATOM 113 C SER A 17 -0.910 -11.234 -20.121 1.00 31.22 C ATOM 114 O SER A 17 -0.661 -10.238 -20.800 1.00 11.11 O ATOM 115 CB SER A 17 -3.035 -11.553 -18.840 1.00 14.51 C ATOM 116 OG SER A 17 -3.427 -11.748 -20.188 1.00 32.35 O ATOM 0 H SER A 17 -2.367 -9.299 -18.096 1.00 75.02 H new ATOM 0 HA SER A 17 -1.046 -11.786 -18.059 1.00 75.23 H new ATOM 0 HB2 SER A 17 -3.183 -12.475 -18.278 1.00 14.51 H new ATOM 0 HB3 SER A 17 -3.668 -10.794 -18.380 1.00 14.51 H new ATOM 0 HG SER A 17 -3.484 -10.881 -20.641 1.00 32.35 H new ATOM 122 N PRO A 18 -0.620 -12.475 -20.539 1.00 61.10 N ATOM 123 CA PRO A 18 0.014 -12.746 -21.833 1.00 32.53 C ATOM 124 C PRO A 18 -0.919 -12.464 -23.006 1.00 5.33 C ATOM 125 O PRO A 18 -0.528 -12.591 -24.166 1.00 61.42 O ATOM 126 CB PRO A 18 0.344 -14.239 -21.760 1.00 32.42 C ATOM 127 CG PRO A 18 -0.638 -14.797 -20.788 1.00 71.42 C ATOM 128 CD PRO A 18 -0.889 -13.709 -19.781 1.00 43.15 C ATOM 0 HA PRO A 18 0.883 -12.111 -22.002 1.00 32.53 H new ATOM 0 HB2 PRO A 18 0.248 -14.714 -22.736 1.00 32.42 H new ATOM 0 HB3 PRO A 18 1.369 -14.402 -21.426 1.00 32.42 H new ATOM 0 HG2 PRO A 18 -1.562 -15.085 -21.289 1.00 71.42 H new ATOM 0 HG3 PRO A 18 -0.244 -15.692 -20.306 1.00 71.42 H new ATOM 0 HD2 PRO A 18 -1.912 -13.736 -19.407 1.00 43.15 H new ATOM 0 HD3 PRO A 18 -0.231 -13.801 -18.917 1.00 43.15 H new ATOM 136 N ASP A 19 -2.152 -12.079 -22.696 1.00 5.33 N ATOM 137 CA ASP A 19 -3.139 -11.776 -23.725 1.00 35.02 C ATOM 138 C ASP A 19 -3.309 -10.269 -23.889 1.00 42.10 C ATOM 139 O ASP A 19 -4.032 -9.808 -24.771 1.00 41.30 O ATOM 140 CB ASP A 19 -4.483 -12.418 -23.376 1.00 53.22 C ATOM 141 CG ASP A 19 -5.460 -12.382 -24.535 1.00 50.12 C ATOM 142 OD1 ASP A 19 -5.206 -13.070 -25.546 1.00 35.34 O ATOM 143 OD2 ASP A 19 -6.477 -11.665 -24.432 1.00 55.22 O ATOM 0 H ASP A 19 -2.492 -11.969 -21.740 1.00 5.33 H new ATOM 0 HA ASP A 19 -2.782 -12.188 -24.669 1.00 35.02 H new ATOM 0 HB2 ASP A 19 -4.321 -13.453 -23.073 1.00 53.22 H new ATOM 0 HB3 ASP A 19 -4.919 -11.901 -22.521 1.00 53.22 H new ATOM 148 N GLY A 20 -2.637 -9.506 -23.032 1.00 11.11 N ATOM 149 CA GLY A 20 -2.728 -8.059 -23.098 1.00 64.01 C ATOM 150 C GLY A 20 -3.759 -7.498 -22.139 1.00 71.23 C ATOM 151 O GLY A 20 -4.645 -6.744 -22.542 1.00 32.22 O ATOM 0 H GLY A 20 -2.031 -9.864 -22.293 1.00 11.11 H new ATOM 0 HA2 GLY A 20 -1.753 -7.626 -22.873 1.00 64.01 H new ATOM 0 HA3 GLY A 20 -2.982 -7.760 -24.115 1.00 64.01 H new ATOM 155 N ARG A 21 -3.645 -7.868 -20.868 1.00 14.22 N ATOM 156 CA ARG A 21 -4.578 -7.399 -19.850 1.00 5.34 C ATOM 157 C ARG A 21 -3.838 -7.011 -18.573 1.00 2.04 C ATOM 158 O ARG A 21 -3.461 -7.870 -17.775 1.00 1.04 O ATOM 159 CB ARG A 21 -5.616 -8.479 -19.542 1.00 51.00 C ATOM 160 CG ARG A 21 -6.837 -7.957 -18.802 1.00 71.05 C ATOM 161 CD ARG A 21 -7.998 -8.936 -18.884 1.00 11.24 C ATOM 162 NE ARG A 21 -8.930 -8.592 -19.954 1.00 13.21 N ATOM 163 CZ ARG A 21 -9.708 -7.515 -19.933 1.00 42.14 C ATOM 164 NH1 ARG A 21 -9.665 -6.682 -18.903 1.00 43.40 N ATOM 165 NH2 ARG A 21 -10.530 -7.270 -20.945 1.00 53.43 N ATOM 0 H ARG A 21 -2.917 -8.491 -20.518 1.00 14.22 H new ATOM 0 HA ARG A 21 -5.087 -6.517 -20.238 1.00 5.34 H new ATOM 0 HB2 ARG A 21 -5.937 -8.939 -20.476 1.00 51.00 H new ATOM 0 HB3 ARG A 21 -5.147 -9.262 -18.946 1.00 51.00 H new ATOM 0 HG2 ARG A 21 -6.582 -7.779 -17.757 1.00 71.05 H new ATOM 0 HG3 ARG A 21 -7.138 -6.998 -19.224 1.00 71.05 H new ATOM 0 HD2 ARG A 21 -7.613 -9.942 -19.049 1.00 11.24 H new ATOM 0 HD3 ARG A 21 -8.528 -8.950 -17.932 1.00 11.24 H new ATOM 0 HE ARG A 21 -8.987 -9.212 -20.762 1.00 13.21 H new ATOM 0 HH11 ARG A 21 -9.033 -6.867 -18.124 1.00 43.40 H new ATOM 0 HH12 ARG A 21 -10.263 -5.856 -18.890 1.00 43.40 H new ATOM 0 HH21 ARG A 21 -10.565 -7.908 -21.740 1.00 53.43 H new ATOM 0 HH22 ARG A 21 -11.127 -6.443 -20.928 1.00 53.43 H new ATOM 179 N THR A 22 -3.632 -5.711 -18.385 1.00 52.12 N ATOM 180 CA THR A 22 -2.936 -5.209 -17.207 1.00 75.11 C ATOM 181 C THR A 22 -3.760 -5.435 -15.944 1.00 61.33 C ATOM 182 O THR A 22 -4.802 -4.809 -15.750 1.00 41.35 O ATOM 183 CB THR A 22 -2.621 -3.707 -17.338 1.00 61.12 C ATOM 184 OG1 THR A 22 -2.150 -3.419 -18.659 1.00 63.14 O ATOM 185 CG2 THR A 22 -1.576 -3.283 -16.318 1.00 4.42 C ATOM 0 H THR A 22 -3.938 -4.986 -19.034 1.00 52.12 H new ATOM 0 HA THR A 22 -2.001 -5.764 -17.132 1.00 75.11 H new ATOM 0 HB THR A 22 -3.538 -3.148 -17.150 1.00 61.12 H new ATOM 0 HG1 THR A 22 -1.954 -2.462 -18.735 1.00 63.14 H new ATOM 0 HG21 THR A 22 -1.370 -2.219 -16.430 1.00 4.42 H new ATOM 0 HG22 THR A 22 -1.949 -3.477 -15.312 1.00 4.42 H new ATOM 0 HG23 THR A 22 -0.659 -3.849 -16.480 1.00 4.42 H new ATOM 193 N TYR A 23 -3.286 -6.333 -15.088 1.00 31.41 N ATOM 194 CA TYR A 23 -3.980 -6.643 -13.844 1.00 31.44 C ATOM 195 C TYR A 23 -3.072 -6.408 -12.640 1.00 53.23 C ATOM 196 O TYR A 23 -1.851 -6.525 -12.738 1.00 5.25 O ATOM 197 CB TYR A 23 -4.466 -8.094 -13.854 1.00 0.31 C ATOM 198 CG TYR A 23 -3.347 -9.107 -13.936 1.00 44.21 C ATOM 199 CD1 TYR A 23 -2.605 -9.444 -12.811 1.00 23.14 C ATOM 200 CD2 TYR A 23 -3.030 -9.726 -15.139 1.00 0.21 C ATOM 201 CE1 TYR A 23 -1.580 -10.369 -12.881 1.00 15.41 C ATOM 202 CE2 TYR A 23 -2.009 -10.653 -15.218 1.00 44.52 C ATOM 203 CZ TYR A 23 -1.287 -10.970 -14.087 1.00 23.43 C ATOM 204 OH TYR A 23 -0.268 -11.892 -14.162 1.00 5.11 O ATOM 0 H TYR A 23 -2.424 -6.859 -15.233 1.00 31.41 H new ATOM 0 HA TYR A 23 -4.840 -5.979 -13.763 1.00 31.44 H new ATOM 0 HB2 TYR A 23 -5.047 -8.280 -12.951 1.00 0.31 H new ATOM 0 HB3 TYR A 23 -5.137 -8.238 -14.701 1.00 0.31 H new ATOM 0 HD1 TYR A 23 -2.833 -8.975 -11.865 1.00 23.14 H new ATOM 0 HD2 TYR A 23 -3.592 -9.478 -16.028 1.00 0.21 H new ATOM 0 HE1 TYR A 23 -1.012 -10.619 -11.997 1.00 15.41 H new ATOM 0 HE2 TYR A 23 -1.778 -11.127 -16.160 1.00 44.52 H new ATOM 0 HH TYR A 23 -0.192 -12.222 -15.082 1.00 5.11 H new ATOM 214 N TYR A 24 -3.679 -6.076 -11.506 1.00 40.12 N ATOM 215 CA TYR A 24 -2.927 -5.822 -10.283 1.00 40.21 C ATOM 216 C TYR A 24 -3.001 -7.018 -9.339 1.00 73.34 C ATOM 217 O TYR A 24 -4.015 -7.715 -9.280 1.00 42.13 O ATOM 218 CB TYR A 24 -3.460 -4.571 -9.582 1.00 73.30 C ATOM 219 CG TYR A 24 -3.508 -3.351 -10.474 1.00 32.23 C ATOM 220 CD1 TYR A 24 -4.549 -3.165 -11.375 1.00 13.14 C ATOM 221 CD2 TYR A 24 -2.512 -2.384 -10.414 1.00 53.15 C ATOM 222 CE1 TYR A 24 -4.596 -2.052 -12.192 1.00 35.14 C ATOM 223 CE2 TYR A 24 -2.552 -1.267 -11.227 1.00 31.13 C ATOM 224 CZ TYR A 24 -3.596 -1.106 -12.114 1.00 2.01 C ATOM 225 OH TYR A 24 -3.640 0.005 -12.925 1.00 61.30 O ATOM 0 H TYR A 24 -4.689 -5.977 -11.408 1.00 40.12 H new ATOM 0 HA TYR A 24 -1.884 -5.661 -10.555 1.00 40.21 H new ATOM 0 HB2 TYR A 24 -4.462 -4.775 -9.205 1.00 73.30 H new ATOM 0 HB3 TYR A 24 -2.833 -4.354 -8.717 1.00 73.30 H new ATOM 0 HD1 TYR A 24 -5.335 -3.903 -11.438 1.00 13.14 H new ATOM 0 HD2 TYR A 24 -1.693 -2.507 -9.721 1.00 53.15 H new ATOM 0 HE1 TYR A 24 -5.412 -1.924 -12.888 1.00 35.14 H new ATOM 0 HE2 TYR A 24 -1.770 -0.524 -11.168 1.00 31.13 H new ATOM 0 HH TYR A 24 -2.862 0.573 -12.745 1.00 61.30 H new ATOM 235 N TYR A 25 -1.921 -7.250 -8.603 1.00 3.15 N ATOM 236 CA TYR A 25 -1.861 -8.363 -7.662 1.00 41.42 C ATOM 237 C TYR A 25 -1.226 -7.929 -6.344 1.00 52.24 C ATOM 238 O TYR A 25 -0.068 -7.515 -6.307 1.00 32.50 O ATOM 239 CB TYR A 25 -1.069 -9.525 -8.264 1.00 52.43 C ATOM 240 CG TYR A 25 -0.936 -10.712 -7.337 1.00 54.41 C ATOM 241 CD1 TYR A 25 0.051 -10.748 -6.360 1.00 42.32 C ATOM 242 CD2 TYR A 25 -1.797 -11.797 -7.438 1.00 74.35 C ATOM 243 CE1 TYR A 25 0.177 -11.830 -5.511 1.00 71.33 C ATOM 244 CE2 TYR A 25 -1.680 -12.883 -6.593 1.00 30.31 C ATOM 245 CZ TYR A 25 -0.691 -12.895 -5.631 1.00 73.42 C ATOM 246 OH TYR A 25 -0.570 -13.976 -4.788 1.00 73.00 O ATOM 0 H TYR A 25 -1.074 -6.682 -8.639 1.00 3.15 H new ATOM 0 HA TYR A 25 -2.881 -8.692 -7.462 1.00 41.42 H new ATOM 0 HB2 TYR A 25 -1.555 -9.847 -9.185 1.00 52.43 H new ATOM 0 HB3 TYR A 25 -0.074 -9.173 -8.535 1.00 52.43 H new ATOM 0 HD1 TYR A 25 0.732 -9.915 -6.263 1.00 42.32 H new ATOM 0 HD2 TYR A 25 -2.572 -11.791 -8.191 1.00 74.35 H new ATOM 0 HE1 TYR A 25 0.951 -11.842 -4.758 1.00 71.33 H new ATOM 0 HE2 TYR A 25 -2.359 -13.718 -6.685 1.00 30.31 H new ATOM 0 HH TYR A 25 -1.259 -14.638 -5.005 1.00 73.00 H new ATOM 256 N ASN A 26 -1.995 -8.027 -5.264 1.00 63.14 N ATOM 257 CA ASN A 26 -1.509 -7.645 -3.943 1.00 62.34 C ATOM 258 C ASN A 26 -0.635 -8.744 -3.347 1.00 23.23 C ATOM 259 O ASN A 26 -1.055 -9.896 -3.234 1.00 74.13 O ATOM 260 CB ASN A 26 -2.685 -7.351 -3.010 1.00 41.41 C ATOM 261 CG ASN A 26 -2.239 -6.758 -1.688 1.00 0.45 C ATOM 262 OD1 ASN A 26 -2.649 -7.214 -0.620 1.00 64.32 O ATOM 263 ND2 ASN A 26 -1.395 -5.734 -1.753 1.00 32.23 N ATOM 0 H ASN A 26 -2.956 -8.367 -5.278 1.00 63.14 H new ATOM 0 HA ASN A 26 -0.906 -6.744 -4.051 1.00 62.34 H new ATOM 0 HB2 ASN A 26 -3.372 -6.662 -3.501 1.00 41.41 H new ATOM 0 HB3 ASN A 26 -3.237 -8.272 -2.824 1.00 41.41 H new ATOM 0 HD21 ASN A 26 -1.061 -5.293 -0.896 1.00 32.23 H new ATOM 0 HD22 ASN A 26 -1.081 -5.389 -2.660 1.00 32.23 H new ATOM 270 N THR A 27 0.586 -8.380 -2.964 1.00 74.15 N ATOM 271 CA THR A 27 1.520 -9.334 -2.380 1.00 13.12 C ATOM 272 C THR A 27 1.247 -9.529 -0.893 1.00 22.42 C ATOM 273 O THR A 27 1.731 -10.483 -0.285 1.00 22.25 O ATOM 274 CB THR A 27 2.979 -8.878 -2.567 1.00 40.21 C ATOM 275 OG1 THR A 27 3.269 -7.789 -1.684 1.00 0.41 O ATOM 276 CG2 THR A 27 3.233 -8.452 -4.005 1.00 73.44 C ATOM 0 H THR A 27 0.950 -7.431 -3.048 1.00 74.15 H new ATOM 0 HA THR A 27 1.374 -10.280 -2.901 1.00 13.12 H new ATOM 0 HB THR A 27 3.632 -9.719 -2.333 1.00 40.21 H new ATOM 0 HG1 THR A 27 2.819 -6.980 -2.004 1.00 0.41 H new ATOM 0 HG21 THR A 27 4.270 -8.134 -4.113 1.00 73.44 H new ATOM 0 HG22 THR A 27 3.040 -9.292 -4.673 1.00 73.44 H new ATOM 0 HG23 THR A 27 2.571 -7.625 -4.262 1.00 73.44 H new ATOM 284 N GLU A 28 0.469 -8.620 -0.314 1.00 31.41 N ATOM 285 CA GLU A 28 0.133 -8.694 1.103 1.00 33.51 C ATOM 286 C GLU A 28 -1.004 -9.684 1.342 1.00 54.35 C ATOM 287 O GLU A 28 -0.985 -10.450 2.305 1.00 20.23 O ATOM 288 CB GLU A 28 -0.260 -7.313 1.630 1.00 41.42 C ATOM 289 CG GLU A 28 0.034 -7.118 3.108 1.00 64.32 C ATOM 290 CD GLU A 28 0.030 -5.658 3.517 1.00 75.14 C ATOM 291 OE1 GLU A 28 -0.671 -4.861 2.858 1.00 10.23 O ATOM 292 OE2 GLU A 28 0.726 -5.313 4.494 1.00 52.32 O ATOM 0 H GLU A 28 0.060 -7.824 -0.804 1.00 31.41 H new ATOM 0 HA GLU A 28 1.015 -9.043 1.641 1.00 33.51 H new ATOM 0 HB2 GLU A 28 0.271 -6.551 1.059 1.00 41.42 H new ATOM 0 HB3 GLU A 28 -1.325 -7.157 1.457 1.00 41.42 H new ATOM 0 HG2 GLU A 28 -0.708 -7.658 3.696 1.00 64.32 H new ATOM 0 HG3 GLU A 28 1.005 -7.554 3.342 1.00 64.32 H new ATOM 299 N THR A 29 -1.996 -9.661 0.456 1.00 12.15 N ATOM 300 CA THR A 29 -3.143 -10.553 0.570 1.00 21.23 C ATOM 301 C THR A 29 -3.068 -11.678 -0.455 1.00 61.53 C ATOM 302 O THR A 29 -3.877 -12.606 -0.435 1.00 72.12 O ATOM 303 CB THR A 29 -4.468 -9.791 0.383 1.00 35.25 C ATOM 304 OG1 THR A 29 -4.581 -9.328 -0.967 1.00 10.43 O ATOM 305 CG2 THR A 29 -4.553 -8.611 1.339 1.00 13.41 C ATOM 0 H THR A 29 -2.027 -9.034 -0.348 1.00 12.15 H new ATOM 0 HA THR A 29 -3.115 -10.977 1.574 1.00 21.23 H new ATOM 0 HB THR A 29 -5.289 -10.474 0.601 1.00 35.25 H new ATOM 0 HG1 THR A 29 -4.096 -8.482 -1.064 1.00 10.43 H new ATOM 0 HG21 THR A 29 -5.497 -8.088 1.188 1.00 13.41 H new ATOM 0 HG22 THR A 29 -4.497 -8.970 2.367 1.00 13.41 H new ATOM 0 HG23 THR A 29 -3.725 -7.928 1.148 1.00 13.41 H new ATOM 313 N LYS A 30 -2.091 -11.592 -1.352 1.00 1.44 N ATOM 314 CA LYS A 30 -1.908 -12.604 -2.385 1.00 40.53 C ATOM 315 C LYS A 30 -3.142 -12.701 -3.276 1.00 52.42 C ATOM 316 O LYS A 30 -3.528 -13.790 -3.700 1.00 10.31 O ATOM 317 CB LYS A 30 -1.617 -13.965 -1.749 1.00 44.34 C ATOM 318 CG LYS A 30 -0.410 -13.959 -0.827 1.00 62.30 C ATOM 319 CD LYS A 30 0.891 -14.002 -1.611 1.00 3.42 C ATOM 320 CE LYS A 30 1.152 -15.386 -2.185 1.00 15.14 C ATOM 321 NZ LYS A 30 1.783 -16.291 -1.185 1.00 30.11 N ATOM 0 H LYS A 30 -1.413 -10.831 -1.384 1.00 1.44 H new ATOM 0 HA LYS A 30 -1.059 -12.309 -3.001 1.00 40.53 H new ATOM 0 HB2 LYS A 30 -2.492 -14.288 -1.186 1.00 44.34 H new ATOM 0 HB3 LYS A 30 -1.457 -14.699 -2.539 1.00 44.34 H new ATOM 0 HG2 LYS A 30 -0.431 -13.065 -0.204 1.00 62.30 H new ATOM 0 HG3 LYS A 30 -0.460 -14.816 -0.156 1.00 62.30 H new ATOM 0 HD2 LYS A 30 0.853 -13.273 -2.420 1.00 3.42 H new ATOM 0 HD3 LYS A 30 1.718 -13.715 -0.961 1.00 3.42 H new ATOM 0 HE2 LYS A 30 0.213 -15.821 -2.526 1.00 15.14 H new ATOM 0 HE3 LYS A 30 1.800 -15.301 -3.058 1.00 15.14 H new ATOM 0 HZ1 LYS A 30 1.945 -17.224 -1.615 1.00 30.11 H new ATOM 0 HZ2 LYS A 30 2.692 -15.889 -0.878 1.00 30.11 H new ATOM 0 HZ3 LYS A 30 1.154 -16.393 -0.363 1.00 30.11 H new ATOM 335 N GLN A 31 -3.755 -11.555 -3.557 1.00 35.31 N ATOM 336 CA GLN A 31 -4.945 -11.513 -4.398 1.00 55.24 C ATOM 337 C GLN A 31 -4.661 -10.783 -5.707 1.00 60.21 C ATOM 338 O GLN A 31 -3.608 -10.166 -5.869 1.00 15.42 O ATOM 339 CB GLN A 31 -6.095 -10.827 -3.658 1.00 72.30 C ATOM 340 CG GLN A 31 -6.543 -11.570 -2.409 1.00 52.44 C ATOM 341 CD GLN A 31 -8.024 -11.401 -2.130 1.00 4.22 C ATOM 342 OE1 GLN A 31 -8.827 -11.247 -3.050 1.00 14.12 O ATOM 343 NE2 GLN A 31 -8.392 -11.429 -0.854 1.00 74.04 N ATOM 0 H GLN A 31 -3.447 -10.645 -3.215 1.00 35.31 H new ATOM 0 HA GLN A 31 -5.232 -12.539 -4.629 1.00 55.24 H new ATOM 0 HB2 GLN A 31 -5.788 -9.819 -3.380 1.00 72.30 H new ATOM 0 HB3 GLN A 31 -6.943 -10.727 -4.335 1.00 72.30 H new ATOM 0 HG2 GLN A 31 -6.317 -12.630 -2.521 1.00 52.44 H new ATOM 0 HG3 GLN A 31 -5.972 -11.211 -1.553 1.00 52.44 H new ATOM 0 HE21 GLN A 31 -7.692 -11.559 -0.124 1.00 74.04 H new ATOM 0 HE22 GLN A 31 -9.375 -11.320 -0.604 1.00 74.04 H new ATOM 352 N SER A 32 -5.606 -10.859 -6.639 1.00 21.22 N ATOM 353 CA SER A 32 -5.455 -10.209 -7.935 1.00 61.35 C ATOM 354 C SER A 32 -6.760 -9.548 -8.367 1.00 11.42 C ATOM 355 O SER A 32 -7.848 -9.988 -7.992 1.00 65.23 O ATOM 356 CB SER A 32 -5.012 -11.225 -8.990 1.00 71.22 C ATOM 357 OG SER A 32 -6.121 -11.712 -9.726 1.00 63.14 O ATOM 0 H SER A 32 -6.484 -11.364 -6.520 1.00 21.22 H new ATOM 0 HA SER A 32 -4.691 -9.437 -7.840 1.00 61.35 H new ATOM 0 HB2 SER A 32 -4.297 -10.761 -9.669 1.00 71.22 H new ATOM 0 HB3 SER A 32 -4.499 -12.056 -8.506 1.00 71.22 H new ATOM 0 HG SER A 32 -5.812 -12.358 -10.395 1.00 63.14 H new ATOM 363 N THR A 33 -6.645 -8.485 -9.158 1.00 23.23 N ATOM 364 CA THR A 33 -7.814 -7.761 -9.640 1.00 4.41 C ATOM 365 C THR A 33 -7.527 -7.079 -10.973 1.00 61.41 C ATOM 366 O THR A 33 -6.379 -7.016 -11.414 1.00 74.11 O ATOM 367 CB THR A 33 -8.276 -6.700 -8.623 1.00 41.22 C ATOM 368 OG1 THR A 33 -9.539 -6.155 -9.023 1.00 65.41 O ATOM 369 CG2 THR A 33 -7.251 -5.582 -8.504 1.00 30.14 C ATOM 0 H THR A 33 -5.753 -8.107 -9.478 1.00 23.23 H new ATOM 0 HA THR A 33 -8.608 -8.496 -9.774 1.00 4.41 H new ATOM 0 HB THR A 33 -8.380 -7.182 -7.651 1.00 41.22 H new ATOM 0 HG1 THR A 33 -9.827 -5.483 -8.371 1.00 65.41 H new ATOM 0 HG21 THR A 33 -7.599 -4.845 -7.780 1.00 30.14 H new ATOM 0 HG22 THR A 33 -6.299 -5.995 -8.172 1.00 30.14 H new ATOM 0 HG23 THR A 33 -7.120 -5.104 -9.475 1.00 30.14 H new ATOM 377 N TRP A 34 -8.576 -6.571 -11.610 1.00 4.24 N ATOM 378 CA TRP A 34 -8.435 -5.893 -12.893 1.00 53.14 C ATOM 379 C TRP A 34 -8.451 -4.379 -12.714 1.00 52.11 C ATOM 380 O TRP A 34 -8.034 -3.636 -13.602 1.00 74.22 O ATOM 381 CB TRP A 34 -9.556 -6.318 -13.843 1.00 73.31 C ATOM 382 CG TRP A 34 -9.687 -7.805 -13.979 1.00 73.13 C ATOM 383 CD1 TRP A 34 -10.684 -8.590 -13.474 1.00 12.34 C ATOM 384 CD2 TRP A 34 -8.790 -8.685 -14.665 1.00 22.25 C ATOM 385 NE1 TRP A 34 -10.460 -9.905 -13.803 1.00 53.22 N ATOM 386 CE2 TRP A 34 -9.305 -9.990 -14.534 1.00 52.24 C ATOM 387 CE3 TRP A 34 -7.602 -8.498 -15.377 1.00 73.31 C ATOM 388 CZ2 TRP A 34 -8.672 -11.099 -15.090 1.00 12.34 C ATOM 389 CZ3 TRP A 34 -6.975 -9.600 -15.927 1.00 51.02 C ATOM 390 CH2 TRP A 34 -7.511 -10.886 -15.782 1.00 30.52 C ATOM 0 H TRP A 34 -9.533 -6.616 -11.259 1.00 4.24 H new ATOM 0 HA TRP A 34 -7.475 -6.179 -13.323 1.00 53.14 H new ATOM 0 HB2 TRP A 34 -10.501 -5.908 -13.485 1.00 73.31 H new ATOM 0 HB3 TRP A 34 -9.373 -5.885 -14.826 1.00 73.31 H new ATOM 0 HD1 TRP A 34 -11.525 -8.230 -12.900 1.00 12.34 H new ATOM 0 HE1 TRP A 34 -11.057 -10.691 -13.545 1.00 53.22 H new ATOM 0 HE3 TRP A 34 -7.182 -7.510 -15.495 1.00 73.31 H new ATOM 0 HZ2 TRP A 34 -9.083 -12.092 -14.979 1.00 12.34 H new ATOM 0 HZ3 TRP A 34 -6.056 -9.467 -16.478 1.00 51.02 H new ATOM 0 HH2 TRP A 34 -6.998 -11.726 -16.225 1.00 30.52 H new ATOM 401 N GLU A 35 -8.934 -3.929 -11.560 1.00 53.24 N ATOM 402 CA GLU A 35 -9.004 -2.502 -11.267 1.00 31.12 C ATOM 403 C GLU A 35 -7.800 -2.057 -10.442 1.00 11.13 C ATOM 404 O GLU A 35 -7.217 -2.845 -9.697 1.00 34.22 O ATOM 405 CB GLU A 35 -10.298 -2.176 -10.518 1.00 51.54 C ATOM 406 CG GLU A 35 -11.556 -2.523 -11.297 1.00 21.23 C ATOM 407 CD GLU A 35 -12.824 -2.222 -10.522 1.00 3.25 C ATOM 408 OE1 GLU A 35 -12.888 -1.152 -9.880 1.00 65.40 O ATOM 409 OE2 GLU A 35 -13.753 -3.056 -10.557 1.00 65.00 O ATOM 0 H GLU A 35 -9.282 -4.531 -10.814 1.00 53.24 H new ATOM 0 HA GLU A 35 -8.994 -1.961 -12.213 1.00 31.12 H new ATOM 0 HB2 GLU A 35 -10.306 -2.717 -9.572 1.00 51.54 H new ATOM 0 HB3 GLU A 35 -10.311 -1.113 -10.278 1.00 51.54 H new ATOM 0 HG2 GLU A 35 -11.565 -1.964 -12.233 1.00 21.23 H new ATOM 0 HG3 GLU A 35 -11.537 -3.581 -11.558 1.00 21.23 H new ATOM 416 N LYS A 36 -7.432 -0.788 -10.580 1.00 51.34 N ATOM 417 CA LYS A 36 -6.299 -0.235 -9.849 1.00 4.03 C ATOM 418 C LYS A 36 -6.573 -0.223 -8.348 1.00 70.13 C ATOM 419 O LYS A 36 -7.720 -0.183 -7.903 1.00 72.50 O ATOM 420 CB LYS A 36 -5.995 1.184 -10.334 1.00 13.53 C ATOM 421 CG LYS A 36 -7.185 2.125 -10.245 1.00 61.43 C ATOM 422 CD LYS A 36 -7.166 3.154 -11.362 1.00 50.54 C ATOM 423 CE LYS A 36 -7.934 2.668 -12.582 1.00 42.00 C ATOM 424 NZ LYS A 36 -7.075 1.862 -13.493 1.00 62.00 N ATOM 0 H LYS A 36 -7.903 -0.122 -11.193 1.00 51.34 H new ATOM 0 HA LYS A 36 -5.433 -0.870 -10.038 1.00 4.03 H new ATOM 0 HB2 LYS A 36 -5.174 1.593 -9.744 1.00 13.53 H new ATOM 0 HB3 LYS A 36 -5.653 1.140 -11.368 1.00 13.53 H new ATOM 0 HG2 LYS A 36 -8.110 1.550 -10.295 1.00 61.43 H new ATOM 0 HG3 LYS A 36 -7.177 2.633 -9.281 1.00 61.43 H new ATOM 0 HD2 LYS A 36 -7.601 4.088 -11.005 1.00 50.54 H new ATOM 0 HD3 LYS A 36 -6.135 3.369 -11.642 1.00 50.54 H new ATOM 0 HE2 LYS A 36 -8.785 2.068 -12.260 1.00 42.00 H new ATOM 0 HE3 LYS A 36 -8.335 3.525 -13.124 1.00 42.00 H new ATOM 0 HZ1 LYS A 36 -7.536 1.779 -14.422 1.00 62.00 H new ATOM 0 HZ2 LYS A 36 -6.153 2.330 -13.605 1.00 62.00 H new ATOM 0 HZ3 LYS A 36 -6.936 0.914 -13.090 1.00 62.00 H new ATOM 438 N PRO A 37 -5.497 -0.257 -7.549 1.00 3.44 N ATOM 439 CA PRO A 37 -5.597 -0.248 -6.086 1.00 65.41 C ATOM 440 C PRO A 37 -6.078 1.094 -5.545 1.00 60.35 C ATOM 441 O PRO A 37 -6.514 1.191 -4.398 1.00 53.14 O ATOM 442 CB PRO A 37 -4.161 -0.524 -5.631 1.00 73.40 C ATOM 443 CG PRO A 37 -3.309 -0.050 -6.757 1.00 10.31 C ATOM 444 CD PRO A 37 -4.099 -0.305 -8.011 1.00 13.44 C ATOM 0 HA PRO A 37 -6.322 -0.976 -5.723 1.00 65.41 H new ATOM 0 HB2 PRO A 37 -3.929 0.008 -4.708 1.00 73.40 H new ATOM 0 HB3 PRO A 37 -4.005 -1.585 -5.436 1.00 73.40 H new ATOM 0 HG2 PRO A 37 -3.077 1.010 -6.651 1.00 10.31 H new ATOM 0 HG3 PRO A 37 -2.359 -0.584 -6.779 1.00 10.31 H new ATOM 0 HD2 PRO A 37 -3.901 0.450 -8.771 1.00 13.44 H new ATOM 0 HD3 PRO A 37 -3.854 -1.272 -8.451 1.00 13.44 H new ATOM 452 N ASP A 38 -5.996 2.125 -6.378 1.00 53.33 N ATOM 453 CA ASP A 38 -6.425 3.462 -5.984 1.00 54.11 C ATOM 454 C ASP A 38 -7.930 3.499 -5.738 1.00 15.21 C ATOM 455 O ASP A 38 -8.417 4.286 -4.926 1.00 15.11 O ATOM 456 CB ASP A 38 -6.047 4.481 -7.060 1.00 61.45 C ATOM 457 CG ASP A 38 -6.298 5.909 -6.620 1.00 12.33 C ATOM 458 OD1 ASP A 38 -6.103 6.204 -5.422 1.00 21.03 O ATOM 459 OD2 ASP A 38 -6.689 6.733 -7.473 1.00 32.22 O ATOM 0 H ASP A 38 -5.636 2.061 -7.330 1.00 53.33 H new ATOM 0 HA ASP A 38 -5.916 3.721 -5.055 1.00 54.11 H new ATOM 0 HB2 ASP A 38 -4.994 4.362 -7.314 1.00 61.45 H new ATOM 0 HB3 ASP A 38 -6.618 4.277 -7.966 1.00 61.45 H new ATOM 464 N ASP A 39 -8.661 2.644 -6.445 1.00 15.43 N ATOM 465 CA ASP A 39 -10.111 2.579 -6.303 1.00 54.11 C ATOM 466 C ASP A 39 -10.500 1.856 -5.017 1.00 41.41 C ATOM 467 O ASP A 39 -10.645 0.633 -5.000 1.00 53.34 O ATOM 468 CB ASP A 39 -10.731 1.870 -7.508 1.00 55.43 C ATOM 469 CG ASP A 39 -10.879 2.787 -8.707 1.00 5.34 C ATOM 470 OD1 ASP A 39 -10.301 3.894 -8.681 1.00 11.14 O ATOM 471 OD2 ASP A 39 -11.572 2.399 -9.670 1.00 63.42 O ATOM 0 H ASP A 39 -8.273 1.987 -7.122 1.00 15.43 H new ATOM 0 HA ASP A 39 -10.492 3.599 -6.255 1.00 54.11 H new ATOM 0 HB2 ASP A 39 -10.111 1.016 -7.782 1.00 55.43 H new ATOM 0 HB3 ASP A 39 -11.710 1.478 -7.231 1.00 55.43 H new TER 476 ASP A 39