USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 229 hydrogens (12 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 NoAdj-H: A 8 DPR H : A 8 DPR N : A 7 ILE C :(H bumps) USER MOD NoAdj-H: A 23 DAL H2 : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD NoAdj-H: A 23 DAL H : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD Set 1.1: A 6 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 11 THR OG1 : rot 180:sc= -0.144 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0881) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 19.355 23.475 -14.704 1.00 0.00 N ATOM 2 CA SER A 1 20.264 22.336 -14.915 1.00 0.00 C ATOM 3 C SER A 1 21.610 22.882 -15.439 1.00 0.00 C ATOM 4 O SER A 1 21.642 23.501 -16.510 1.00 0.00 O ATOM 5 CB SER A 1 19.627 21.352 -15.904 1.00 0.00 C ATOM 6 OG SER A 1 18.445 20.791 -15.349 1.00 0.00 O ATOM 0 H1 SER A 1 18.440 23.128 -14.350 1.00 0.00 H new ATOM 0 H2 SER A 1 19.771 24.127 -14.008 1.00 0.00 H new ATOM 0 H3 SER A 1 19.211 23.975 -15.604 1.00 0.00 H new ATOM 0 HA SER A 1 20.442 21.798 -13.984 1.00 0.00 H new ATOM 0 HB2 SER A 1 19.391 21.865 -16.837 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.335 20.559 -16.146 1.00 0.00 H new ATOM 0 HG SER A 1 18.047 20.166 -15.991 1.00 0.00 H new ATOM 14 N LYS A 2 22.695 22.669 -14.662 1.00 0.00 N ATOM 15 CA LYS A 2 24.038 23.235 -14.933 1.00 0.00 C ATOM 16 C LYS A 2 25.099 22.100 -14.822 1.00 0.00 C ATOM 17 O LYS A 2 25.106 21.335 -13.850 1.00 0.00 O ATOM 18 CB LYS A 2 24.313 24.338 -13.862 1.00 0.00 C ATOM 19 CG LYS A 2 25.559 25.255 -14.072 1.00 0.00 C ATOM 20 CD LYS A 2 26.112 26.048 -12.861 1.00 0.00 C ATOM 21 CE LYS A 2 25.387 27.365 -12.517 1.00 0.00 C ATOM 22 NZ LYS A 2 26.014 28.017 -11.358 1.00 0.00 N ATOM 0 H LYS A 2 22.664 22.094 -13.820 1.00 0.00 H new ATOM 0 HA LYS A 2 24.090 23.665 -15.933 1.00 0.00 H new ATOM 0 HB2 LYS A 2 23.432 24.977 -13.804 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.416 23.848 -12.894 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.367 24.632 -14.456 1.00 0.00 H new ATOM 0 HG3 LYS A 2 25.312 25.974 -14.853 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.079 25.401 -11.985 1.00 0.00 H new ATOM 0 HD3 LYS A 2 27.161 26.275 -13.051 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.414 28.035 -13.376 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.338 27.163 -12.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.400 28.784 -11.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 26.150 27.319 -10.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 26.936 28.410 -11.637 1.00 0.00 H new ATOM 36 N TYR A 3 26.035 22.109 -15.791 1.00 0.00 N ATOM 37 CA TYR A 3 27.307 21.373 -15.750 1.00 0.00 C ATOM 38 C TYR A 3 28.338 22.437 -15.300 1.00 0.00 C ATOM 39 O TYR A 3 28.513 23.464 -15.974 1.00 0.00 O ATOM 40 CB TYR A 3 27.686 20.786 -17.138 1.00 0.00 C ATOM 41 CG TYR A 3 27.890 21.629 -18.449 1.00 0.00 C ATOM 42 CD1 TYR A 3 27.328 22.884 -18.693 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.614 21.036 -19.480 1.00 0.00 C ATOM 44 CE1 TYR A 3 27.453 23.497 -19.923 1.00 0.00 C ATOM 45 CE2 TYR A 3 28.716 21.643 -20.717 1.00 0.00 C ATOM 46 CZ TYR A 3 28.140 22.873 -20.939 1.00 0.00 C ATOM 47 OH TYR A 3 28.258 23.478 -22.163 1.00 0.00 O ATOM 0 H TYR A 3 25.920 22.647 -16.650 1.00 0.00 H new ATOM 0 HA TYR A 3 27.260 20.514 -15.081 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.616 20.238 -16.987 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.916 20.050 -17.372 1.00 0.00 H new ATOM 0 HD1 TYR A 3 26.785 23.384 -17.904 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.103 20.088 -19.310 1.00 0.00 H new ATOM 0 HE1 TYR A 3 27.011 24.468 -20.089 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.251 21.149 -21.515 1.00 0.00 H new ATOM 0 HH TYR A 3 28.774 22.902 -22.764 1.00 0.00 H new ATOM 57 N GLU A 4 28.954 22.205 -14.126 1.00 0.00 N ATOM 58 CA GLU A 4 30.145 22.973 -13.682 1.00 0.00 C ATOM 59 C GLU A 4 31.235 21.911 -13.963 1.00 0.00 C ATOM 60 O GLU A 4 31.428 20.997 -13.149 1.00 0.00 O ATOM 61 CB GLU A 4 30.032 23.473 -12.217 1.00 0.00 C ATOM 62 CG GLU A 4 31.350 24.025 -11.637 1.00 0.00 C ATOM 63 CD GLU A 4 31.212 24.577 -10.224 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.894 23.800 -9.297 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.434 25.791 -10.030 1.00 0.00 O ATOM 0 H GLU A 4 28.650 21.492 -13.463 1.00 0.00 H new ATOM 0 HA GLU A 4 30.329 23.924 -14.182 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.271 24.252 -12.168 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.687 22.651 -11.589 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.097 23.231 -11.636 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.723 24.813 -12.291 1.00 0.00 H new ATOM 72 N TYR A 5 31.872 22.054 -15.141 1.00 0.00 N ATOM 73 CA TYR A 5 32.716 20.989 -15.704 1.00 0.00 C ATOM 74 C TYR A 5 34.130 21.571 -15.913 1.00 0.00 C ATOM 75 O TYR A 5 34.391 22.195 -16.947 1.00 0.00 O ATOM 76 CB TYR A 5 31.938 20.355 -16.916 1.00 0.00 C ATOM 77 CG TYR A 5 32.193 20.823 -18.372 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.731 22.058 -18.811 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.825 19.986 -19.285 1.00 0.00 C ATOM 80 CE1 TYR A 5 31.873 22.425 -20.136 1.00 0.00 C ATOM 81 CE2 TYR A 5 32.943 20.353 -20.612 1.00 0.00 C ATOM 82 CZ TYR A 5 32.469 21.573 -21.038 1.00 0.00 C ATOM 83 OH TYR A 5 32.606 21.944 -22.349 1.00 0.00 O ATOM 0 H TYR A 5 31.817 22.894 -15.717 1.00 0.00 H new ATOM 0 HA TYR A 5 32.903 20.129 -15.060 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.129 19.282 -16.889 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.875 20.495 -16.719 1.00 0.00 H new ATOM 0 HD1 TYR A 5 31.259 22.734 -18.114 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.227 19.040 -18.954 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.513 23.388 -20.466 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.409 19.680 -21.317 1.00 0.00 H new ATOM 0 HH TYR A 5 33.049 21.226 -22.848 1.00 0.00 H new ATOM 93 N THR A 6 34.999 21.378 -14.893 1.00 0.00 N ATOM 94 CA THR A 6 36.383 21.919 -14.866 1.00 0.00 C ATOM 95 C THR A 6 37.293 20.816 -15.465 1.00 0.00 C ATOM 96 O THR A 6 37.312 19.680 -14.976 1.00 0.00 O ATOM 97 CB THR A 6 36.849 22.281 -13.424 1.00 0.00 C ATOM 98 OG1 THR A 6 35.791 22.844 -12.653 1.00 0.00 O ATOM 99 CG2 THR A 6 38.043 23.240 -13.287 1.00 0.00 C ATOM 0 H THR A 6 34.760 20.840 -14.060 1.00 0.00 H new ATOM 0 HA THR A 6 36.433 22.845 -15.438 1.00 0.00 H new ATOM 0 HB THR A 6 37.177 21.308 -13.059 1.00 0.00 H new ATOM 0 HG1 THR A 6 36.119 23.057 -11.754 1.00 0.00 H new ATOM 0 HG21 THR A 6 38.259 23.404 -12.231 1.00 0.00 H new ATOM 0 HG22 THR A 6 38.917 22.805 -13.772 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.801 24.192 -13.760 1.00 0.00 H new ATOM 107 N ILE A 7 38.064 21.229 -16.471 1.00 0.00 N ATOM 108 CA ILE A 7 38.922 20.340 -17.291 1.00 0.00 C ATOM 109 C ILE A 7 40.361 20.571 -16.690 1.00 0.00 C ATOM 110 O ILE A 7 40.853 21.681 -16.943 1.00 0.00 O ATOM 111 CB ILE A 7 38.808 20.503 -18.861 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.381 20.701 -19.482 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.579 19.365 -19.615 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.263 19.672 -19.271 1.00 0.00 C ATOM 0 H ILE A 7 38.119 22.208 -16.753 1.00 0.00 H new ATOM 0 HA ILE A 7 38.601 19.301 -17.220 1.00 0.00 H new ATOM 0 HB ILE A 7 39.284 21.471 -19.020 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.006 21.656 -19.114 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.516 20.805 -20.559 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.479 19.509 -20.691 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.634 19.397 -19.341 1.00 0.00 H new ATOM 0 HG23 ILE A 7 39.161 18.397 -19.338 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.361 20.004 -19.785 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.575 18.708 -19.672 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.057 19.572 -18.205 1.00 0.00 H new HETATM 126 N DPR A 8 41.053 19.666 -15.901 1.00 0.00 N HETATM 127 CA DPR A 8 42.389 19.970 -15.323 1.00 0.00 C HETATM 128 CB DPR A 8 42.954 18.574 -15.008 1.00 0.00 C HETATM 129 CG DPR A 8 41.747 17.665 -14.774 1.00 0.00 C HETATM 130 CD DPR A 8 40.681 18.240 -15.701 1.00 0.00 C HETATM 131 C DPR A 8 42.279 20.965 -14.125 1.00 0.00 C HETATM 132 O DPR A 8 42.090 20.578 -12.965 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.973 16.627 -15.018 1.00 0.00 H new HETATM 0 HG2 DPR A 8 41.426 17.685 -13.733 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.688 18.152 -15.259 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.656 17.704 -16.650 1.00 0.00 H new HETATM 0 HB3 DPR A 8 43.564 18.206 -15.833 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.595 18.604 -14.127 1.00 0.00 H new HETATM 0 HA DPR A 8 43.070 20.507 -15.983 1.00 0.00 H new ATOM 140 N SER A 9 42.350 22.261 -14.493 1.00 0.00 N ATOM 141 CA SER A 9 42.038 23.419 -13.603 1.00 0.00 C ATOM 142 C SER A 9 41.105 24.497 -14.254 1.00 0.00 C ATOM 143 O SER A 9 40.795 25.494 -13.587 1.00 0.00 O ATOM 144 CB SER A 9 43.372 24.056 -13.161 1.00 0.00 C ATOM 145 OG SER A 9 44.071 24.587 -14.280 1.00 0.00 O ATOM 0 H SER A 9 42.630 22.546 -15.431 1.00 0.00 H new ATOM 0 HA SER A 9 41.476 23.037 -12.751 1.00 0.00 H new ATOM 0 HB2 SER A 9 43.180 24.848 -12.437 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.989 23.309 -12.661 1.00 0.00 H new ATOM 0 HG SER A 9 44.913 24.988 -13.979 1.00 0.00 H new ATOM 151 N TYR A 10 40.643 24.295 -15.516 1.00 0.00 N ATOM 152 CA TYR A 10 39.963 25.329 -16.329 1.00 0.00 C ATOM 153 C TYR A 10 38.427 25.134 -16.242 1.00 0.00 C ATOM 154 O TYR A 10 37.928 24.119 -16.743 1.00 0.00 O ATOM 155 CB TYR A 10 40.477 25.192 -17.801 1.00 0.00 C ATOM 156 CG TYR A 10 40.361 26.501 -18.607 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.173 26.840 -19.245 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.438 27.381 -18.662 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.056 28.052 -19.898 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.317 28.583 -19.332 1.00 0.00 C ATOM 161 CZ TYR A 10 40.128 28.919 -19.946 1.00 0.00 C ATOM 162 OH TYR A 10 40.007 30.122 -20.591 1.00 0.00 O ATOM 0 H TYR A 10 40.735 23.401 -15.998 1.00 0.00 H new ATOM 0 HA TYR A 10 40.186 26.330 -15.961 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.519 24.872 -17.787 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.910 24.410 -18.306 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.339 26.154 -19.230 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.370 27.124 -18.180 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.124 28.321 -20.372 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.156 29.262 -19.375 1.00 0.00 H new ATOM 0 HH TYR A 10 40.853 30.612 -20.530 1.00 0.00 H new ATOM 172 N THR A 11 37.692 26.084 -15.615 1.00 0.00 N ATOM 173 CA THR A 11 36.229 25.947 -15.348 1.00 0.00 C ATOM 174 C THR A 11 35.437 26.556 -16.548 1.00 0.00 C ATOM 175 O THR A 11 35.788 27.633 -17.047 1.00 0.00 O ATOM 176 CB THR A 11 35.865 26.615 -13.980 1.00 0.00 C ATOM 177 OG1 THR A 11 36.818 26.291 -12.972 1.00 0.00 O ATOM 178 CG2 THR A 11 34.493 26.244 -13.379 1.00 0.00 C ATOM 0 H THR A 11 38.088 26.963 -15.280 1.00 0.00 H new ATOM 0 HA THR A 11 35.952 24.896 -15.263 1.00 0.00 H new ATOM 0 HB THR A 11 35.850 27.673 -14.244 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.564 26.724 -12.130 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.356 26.769 -12.433 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.702 26.532 -14.072 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.450 25.169 -13.207 1.00 0.00 H new ATOM 186 N PHE A 12 34.337 25.872 -16.925 1.00 0.00 N ATOM 187 CA PHE A 12 33.321 26.395 -17.885 1.00 0.00 C ATOM 188 C PHE A 12 31.944 26.108 -17.227 1.00 0.00 C ATOM 189 O PHE A 12 31.690 24.958 -16.837 1.00 0.00 O ATOM 190 CB PHE A 12 33.320 25.777 -19.312 1.00 0.00 C ATOM 191 CG PHE A 12 34.647 25.439 -20.031 1.00 0.00 C ATOM 192 CD1 PHE A 12 35.437 26.433 -20.596 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.027 24.109 -20.186 1.00 0.00 C ATOM 194 CE1 PHE A 12 36.575 26.096 -21.306 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.149 23.785 -20.914 1.00 0.00 C ATOM 196 CZ PHE A 12 36.930 24.773 -21.464 1.00 0.00 C ATOM 0 H PHE A 12 34.120 24.938 -16.576 1.00 0.00 H new ATOM 0 HA PHE A 12 33.554 27.446 -18.053 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.740 24.856 -19.261 1.00 0.00 H new ATOM 0 HB3 PHE A 12 32.772 26.463 -19.958 1.00 0.00 H new ATOM 0 HD1 PHE A 12 35.162 27.471 -20.480 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.437 23.326 -19.732 1.00 0.00 H new ATOM 0 HE1 PHE A 12 37.188 26.873 -21.739 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.417 22.748 -21.054 1.00 0.00 H new ATOM 0 HZ PHE A 12 37.820 24.514 -22.019 1.00 0.00 H new ATOM 206 N ARG A 13 31.063 27.121 -17.149 1.00 0.00 N ATOM 207 CA ARG A 13 29.796 27.028 -16.357 1.00 0.00 C ATOM 208 C ARG A 13 28.662 27.499 -17.301 1.00 0.00 C ATOM 209 O ARG A 13 28.679 28.657 -17.740 1.00 0.00 O ATOM 210 CB ARG A 13 29.808 27.859 -15.043 1.00 0.00 C ATOM 211 CG ARG A 13 30.929 27.556 -14.013 1.00 0.00 C ATOM 212 CD ARG A 13 30.894 28.364 -12.703 1.00 0.00 C ATOM 213 NE ARG A 13 30.019 27.739 -11.675 1.00 0.00 N ATOM 214 CZ ARG A 13 29.427 28.369 -10.627 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.426 29.690 -10.398 1.00 0.00 N ATOM 216 NH2 ARG A 13 28.791 27.610 -9.754 1.00 0.00 N ATOM 0 H ARG A 13 31.193 28.017 -17.619 1.00 0.00 H new ATOM 0 HA ARG A 13 29.657 26.000 -16.022 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.875 28.913 -15.312 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.848 27.717 -14.547 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.884 26.496 -13.762 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.891 27.729 -14.495 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.906 28.455 -12.308 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.541 29.374 -12.911 1.00 0.00 H new ATOM 0 HE ARG A 13 29.846 26.738 -11.766 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.901 30.320 -11.044 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.950 30.065 -9.578 1.00 0.00 H new ATOM 0 HH21 ARG A 13 28.761 26.599 -9.884 1.00 0.00 H new ATOM 0 HH22 ARG A 13 28.330 28.035 -8.949 1.00 0.00 H new ATOM 230 N GLY A 14 27.713 26.591 -17.617 1.00 0.00 N ATOM 231 CA GLY A 14 26.599 26.865 -18.564 1.00 0.00 C ATOM 232 C GLY A 14 25.278 26.044 -18.321 1.00 0.00 C ATOM 233 O GLY A 14 25.246 25.386 -17.273 1.00 0.00 O ATOM 0 H GLY A 14 27.693 25.649 -17.227 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.359 27.927 -18.516 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.949 26.663 -19.576 1.00 0.00 H new ATOM 237 N PRO A 15 24.163 26.031 -19.150 1.00 0.00 N ATOM 238 CA PRO A 15 22.858 25.390 -18.761 1.00 0.00 C ATOM 239 C PRO A 15 22.547 23.972 -19.375 1.00 0.00 C ATOM 240 O PRO A 15 21.434 23.664 -19.823 1.00 0.00 O ATOM 241 CB PRO A 15 21.938 26.523 -19.248 1.00 0.00 C ATOM 242 CG PRO A 15 22.623 27.231 -20.432 1.00 0.00 C ATOM 243 CD PRO A 15 24.030 26.640 -20.501 1.00 0.00 C ATOM 0 HA PRO A 15 22.780 25.104 -17.712 1.00 0.00 H new ATOM 0 HB2 PRO A 15 20.972 26.122 -19.554 1.00 0.00 H new ATOM 0 HB3 PRO A 15 21.748 27.231 -18.441 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.079 27.059 -21.361 1.00 0.00 H new ATOM 0 HG3 PRO A 15 22.657 28.310 -20.278 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.125 25.900 -21.296 1.00 0.00 H new ATOM 0 HD3 PRO A 15 24.787 27.403 -20.683 1.00 0.00 H new ATOM 251 N GLY A 16 23.614 23.172 -19.373 1.00 0.00 N ATOM 252 CA GLY A 16 23.718 21.914 -20.133 1.00 0.00 C ATOM 253 C GLY A 16 24.350 20.769 -19.324 1.00 0.00 C ATOM 254 O GLY A 16 24.856 20.983 -18.217 1.00 0.00 O ATOM 0 H GLY A 16 24.453 23.381 -18.832 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.724 21.612 -20.462 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.312 22.087 -21.031 1.00 0.00 H new ATOM 258 N CYS A 17 24.311 19.539 -19.893 1.00 0.00 N ATOM 259 CA CYS A 17 25.070 18.358 -19.376 1.00 0.00 C ATOM 260 C CYS A 17 25.322 17.365 -20.587 1.00 0.00 C ATOM 261 O CYS A 17 24.487 16.460 -20.733 1.00 0.00 O ATOM 262 CB CYS A 17 24.483 17.713 -18.083 1.00 0.00 C ATOM 263 SG CYS A 17 25.269 16.153 -17.669 1.00 0.00 S ATOM 0 H CYS A 17 23.755 19.331 -20.723 1.00 0.00 H new ATOM 0 HA CYS A 17 26.038 18.692 -19.002 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.600 18.407 -17.250 1.00 0.00 H new ATOM 0 HB3 CYS A 17 23.413 17.552 -18.216 1.00 0.00 H new ATOM 268 N PRO A 18 26.416 17.428 -21.443 1.00 0.00 N ATOM 269 CA PRO A 18 26.764 16.344 -22.408 1.00 0.00 C ATOM 270 C PRO A 18 27.506 15.143 -21.715 1.00 0.00 C ATOM 271 O PRO A 18 27.897 15.261 -20.546 1.00 0.00 O ATOM 272 CB PRO A 18 27.585 17.133 -23.453 1.00 0.00 C ATOM 273 CG PRO A 18 28.295 18.269 -22.721 1.00 0.00 C ATOM 274 CD PRO A 18 27.375 18.562 -21.544 1.00 0.00 C ATOM 0 HA PRO A 18 25.919 15.824 -22.859 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.309 16.481 -23.942 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.934 17.528 -24.233 1.00 0.00 H new ATOM 0 HG2 PRO A 18 29.290 17.973 -22.389 1.00 0.00 H new ATOM 0 HG3 PRO A 18 28.420 19.143 -23.361 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.949 18.664 -20.623 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.845 19.502 -21.695 1.00 0.00 H new ATOM 282 N THR A 19 27.729 14.013 -22.441 1.00 0.00 N ATOM 283 CA THR A 19 28.563 12.870 -21.944 1.00 0.00 C ATOM 284 C THR A 19 30.089 13.234 -21.958 1.00 0.00 C ATOM 285 O THR A 19 30.568 13.860 -22.910 1.00 0.00 O ATOM 286 CB THR A 19 28.200 11.515 -22.619 1.00 0.00 C ATOM 287 OG1 THR A 19 28.815 10.490 -21.854 1.00 0.00 O ATOM 288 CG2 THR A 19 28.575 11.260 -24.093 1.00 0.00 C ATOM 0 H THR A 19 27.345 13.864 -23.374 1.00 0.00 H new ATOM 0 HA THR A 19 28.315 12.702 -20.896 1.00 0.00 H new ATOM 0 HB THR A 19 27.110 11.536 -22.639 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.607 9.618 -22.249 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.242 10.265 -24.386 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.092 12.005 -24.725 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.656 11.330 -24.211 1.00 0.00 H new ATOM 296 N LEU A 20 30.790 12.843 -20.878 1.00 0.00 N ATOM 297 CA LEU A 20 32.183 13.287 -20.566 1.00 0.00 C ATOM 298 C LEU A 20 32.917 12.121 -19.863 1.00 0.00 C ATOM 299 O LEU A 20 32.433 11.610 -18.846 1.00 0.00 O ATOM 300 CB LEU A 20 32.188 14.569 -19.648 1.00 0.00 C ATOM 301 CG LEU A 20 31.792 15.942 -20.325 1.00 0.00 C ATOM 302 CD1 LEU A 20 31.169 16.955 -19.335 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.956 16.628 -21.098 1.00 0.00 C ATOM 0 H LEU A 20 30.410 12.202 -20.182 1.00 0.00 H new ATOM 0 HA LEU A 20 32.691 13.553 -21.493 1.00 0.00 H new ATOM 0 HB2 LEU A 20 31.505 14.392 -18.817 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.186 14.677 -19.223 1.00 0.00 H new ATOM 0 HG LEU A 20 31.034 15.653 -21.053 1.00 0.00 H new ATOM 0 HD11 LEU A 20 30.920 17.875 -19.864 1.00 0.00 H new ATOM 0 HD12 LEU A 20 30.264 16.530 -18.901 1.00 0.00 H new ATOM 0 HD13 LEU A 20 31.883 17.175 -18.541 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.603 17.563 -21.533 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.777 16.834 -20.411 1.00 0.00 H new ATOM 0 HD23 LEU A 20 33.304 15.968 -21.892 1.00 0.00 H new ATOM 315 N LYS A 21 34.101 11.761 -20.403 1.00 0.00 N ATOM 316 CA LYS A 21 34.928 10.613 -19.961 1.00 0.00 C ATOM 317 C LYS A 21 35.516 10.701 -18.489 1.00 0.00 C ATOM 318 O LYS A 21 35.563 11.840 -18.006 1.00 0.00 O ATOM 319 CB LYS A 21 36.058 10.360 -21.024 1.00 0.00 C ATOM 320 CG LYS A 21 35.730 9.494 -22.278 1.00 0.00 C ATOM 321 CD LYS A 21 34.802 10.059 -23.388 1.00 0.00 C ATOM 322 CE LYS A 21 35.391 11.070 -24.400 1.00 0.00 C ATOM 323 NZ LYS A 21 36.238 10.444 -25.435 1.00 0.00 N ATOM 0 H LYS A 21 34.521 12.273 -21.179 1.00 0.00 H new ATOM 0 HA LYS A 21 34.251 9.761 -19.901 1.00 0.00 H new ATOM 0 HB2 LYS A 21 36.404 11.332 -21.376 1.00 0.00 H new ATOM 0 HB3 LYS A 21 36.896 9.891 -20.509 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.678 9.233 -22.749 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.284 8.565 -21.923 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.410 9.214 -23.954 1.00 0.00 H new ATOM 0 HD3 LYS A 21 33.953 10.536 -22.899 1.00 0.00 H new ATOM 0 HE2 LYS A 21 34.574 11.604 -24.885 1.00 0.00 H new ATOM 0 HE3 LYS A 21 35.980 11.811 -23.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 36.599 11.177 -26.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.037 9.957 -24.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 35.675 9.756 -25.975 1.00 0.00 H new ATOM 337 N PRO A 22 35.998 9.620 -17.749 1.00 0.00 N ATOM 338 CA PRO A 22 36.548 9.756 -16.368 1.00 0.00 C ATOM 339 C PRO A 22 37.899 10.537 -16.308 1.00 0.00 C ATOM 340 O PRO A 22 38.698 10.454 -17.248 1.00 0.00 O ATOM 341 CB PRO A 22 36.643 8.300 -15.876 1.00 0.00 C ATOM 342 CG PRO A 22 36.778 7.435 -17.128 1.00 0.00 C ATOM 343 CD PRO A 22 35.969 8.192 -18.173 1.00 0.00 C ATOM 0 HA PRO A 22 35.914 10.365 -15.724 1.00 0.00 H new ATOM 0 HB2 PRO A 22 37.501 8.167 -15.217 1.00 0.00 H new ATOM 0 HB3 PRO A 22 35.756 8.023 -15.305 1.00 0.00 H new ATOM 0 HG2 PRO A 22 37.820 7.325 -17.429 1.00 0.00 H new ATOM 0 HG3 PRO A 22 36.385 6.431 -16.966 1.00 0.00 H new ATOM 0 HD2 PRO A 22 36.401 8.070 -19.166 1.00 0.00 H new ATOM 0 HD3 PRO A 22 34.946 7.819 -18.222 1.00 0.00 H new HETATM 351 N DAL A 23 38.104 11.287 -15.205 1.00 0.00 N HETATM 352 CA DAL A 23 39.210 12.287 -15.076 1.00 0.00 C HETATM 353 CB DAL A 23 40.169 11.726 -14.006 1.00 0.00 C HETATM 354 C DAL A 23 38.719 13.759 -14.807 1.00 0.00 C HETATM 355 O DAL A 23 39.331 14.504 -14.027 1.00 0.00 O HETATM 0 HB3 DAL A 23 39.634 11.608 -13.064 1.00 0.00 H new HETATM 0 HB2 DAL A 23 40.550 10.758 -14.331 1.00 0.00 H new HETATM 0 HB1 DAL A 23 41.002 12.415 -13.866 1.00 0.00 H new HETATM 0 HA DAL A 23 39.733 12.405 -16.025 1.00 0.00 H new ATOM 361 N ILE A 24 37.629 14.192 -15.497 1.00 0.00 N ATOM 362 CA ILE A 24 37.023 15.562 -15.388 1.00 0.00 C ATOM 363 C ILE A 24 36.053 15.491 -14.151 1.00 0.00 C ATOM 364 O ILE A 24 35.279 14.533 -14.014 1.00 0.00 O ATOM 365 CB ILE A 24 36.316 16.033 -16.725 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.243 16.040 -18.014 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.603 17.433 -16.600 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.536 15.860 -19.365 1.00 0.00 C ATOM 0 H ILE A 24 37.133 13.594 -16.158 1.00 0.00 H new ATOM 0 HA ILE A 24 37.786 16.326 -15.237 1.00 0.00 H new ATOM 0 HB ILE A 24 35.564 15.258 -16.870 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.789 16.983 -18.037 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.983 15.246 -17.907 1.00 0.00 H new ATOM 0 HG21 ILE A 24 35.141 17.692 -17.552 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.837 17.383 -15.826 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.338 18.193 -16.335 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.273 15.882 -20.167 1.00 0.00 H new ATOM 0 HD12 ILE A 24 36.014 14.903 -19.378 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.818 16.667 -19.510 1.00 0.00 H new ATOM 380 N THR A 25 36.052 16.573 -13.343 1.00 0.00 N ATOM 381 CA THR A 25 35.061 16.788 -12.259 1.00 0.00 C ATOM 382 C THR A 25 33.897 17.625 -12.891 1.00 0.00 C ATOM 383 O THR A 25 33.984 18.839 -13.108 1.00 0.00 O ATOM 384 CB THR A 25 35.725 17.448 -11.048 1.00 0.00 C ATOM 385 OG1 THR A 25 36.999 16.884 -10.746 1.00 0.00 O ATOM 386 CG2 THR A 25 34.942 17.513 -9.725 1.00 0.00 C ATOM 0 H THR A 25 36.737 17.324 -13.422 1.00 0.00 H new ATOM 0 HA THR A 25 34.653 15.855 -11.870 1.00 0.00 H new ATOM 0 HB THR A 25 35.789 18.473 -11.414 1.00 0.00 H new ATOM 0 HG1 THR A 25 37.382 17.340 -9.968 1.00 0.00 H new ATOM 0 HG21 THR A 25 35.549 18.009 -8.967 1.00 0.00 H new ATOM 0 HG22 THR A 25 34.019 18.074 -9.875 1.00 0.00 H new ATOM 0 HG23 THR A 25 34.703 16.502 -9.394 1.00 0.00 H new ATOM 394 N VAL A 26 32.856 16.863 -13.149 1.00 0.00 N ATOM 395 CA VAL A 26 31.636 17.269 -13.900 1.00 0.00 C ATOM 396 C VAL A 26 30.554 17.234 -12.773 1.00 0.00 C ATOM 397 O VAL A 26 30.305 16.165 -12.197 1.00 0.00 O ATOM 398 CB VAL A 26 31.311 16.300 -15.106 1.00 0.00 C ATOM 399 CG1 VAL A 26 30.061 16.734 -15.940 1.00 0.00 C ATOM 400 CG2 VAL A 26 32.462 16.040 -16.118 1.00 0.00 C ATOM 0 H VAL A 26 32.812 15.893 -12.836 1.00 0.00 H new ATOM 0 HA VAL A 26 31.720 18.237 -14.393 1.00 0.00 H new ATOM 0 HB VAL A 26 31.123 15.372 -14.566 1.00 0.00 H new ATOM 0 HG11 VAL A 26 29.899 16.023 -16.750 1.00 0.00 H new ATOM 0 HG12 VAL A 26 29.183 16.755 -15.295 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.229 17.727 -16.357 1.00 0.00 H new ATOM 0 HG21 VAL A 26 32.115 15.361 -16.897 1.00 0.00 H new ATOM 0 HG22 VAL A 26 32.770 16.983 -16.569 1.00 0.00 H new ATOM 0 HG23 VAL A 26 33.310 15.593 -15.598 1.00 0.00 H new ATOM 410 N ARG A 27 29.907 18.388 -12.518 1.00 0.00 N ATOM 411 CA ARG A 27 28.734 18.479 -11.601 1.00 0.00 C ATOM 412 C ARG A 27 27.491 18.683 -12.527 1.00 0.00 C ATOM 413 O ARG A 27 27.064 19.815 -12.782 1.00 0.00 O ATOM 414 CB ARG A 27 29.025 19.585 -10.545 1.00 0.00 C ATOM 415 CG ARG A 27 28.024 19.664 -9.366 1.00 0.00 C ATOM 416 CD ARG A 27 28.340 20.769 -8.349 1.00 0.00 C ATOM 417 NE ARG A 27 27.327 20.767 -7.263 1.00 0.00 N ATOM 418 CZ ARG A 27 27.398 21.457 -6.095 1.00 0.00 C ATOM 419 NH1 ARG A 27 28.398 22.264 -5.712 1.00 0.00 N ATOM 420 NH2 ARG A 27 26.387 21.319 -5.257 1.00 0.00 N ATOM 0 H ARG A 27 30.173 19.281 -12.933 1.00 0.00 H new ATOM 0 HA ARG A 27 28.531 17.592 -11.000 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.024 19.422 -10.140 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.040 20.550 -11.051 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.022 19.827 -9.764 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.010 18.704 -8.850 1.00 0.00 H new ATOM 0 HD2 ARG A 27 29.334 20.615 -7.930 1.00 0.00 H new ATOM 0 HD3 ARG A 27 28.350 21.739 -8.846 1.00 0.00 H new ATOM 0 HE ARG A 27 26.497 20.192 -7.408 1.00 0.00 H new ATOM 0 HH11 ARG A 27 29.203 22.404 -6.323 1.00 0.00 H new ATOM 0 HH12 ARG A 27 28.354 22.738 -4.810 1.00 0.00 H new ATOM 0 HH21 ARG A 27 25.601 20.716 -5.501 1.00 0.00 H new ATOM 0 HH22 ARG A 27 26.392 21.816 -4.366 1.00 0.00 H new ATOM 434 N CYS A 28 26.945 17.544 -13.007 1.00 0.00 N ATOM 435 CA CYS A 28 25.901 17.479 -14.062 1.00 0.00 C ATOM 436 C CYS A 28 24.505 17.774 -13.473 1.00 0.00 C ATOM 437 O CYS A 28 24.101 17.154 -12.484 1.00 0.00 O ATOM 438 CB CYS A 28 25.967 16.056 -14.653 1.00 0.00 C ATOM 439 SG CYS A 28 24.672 15.654 -15.838 1.00 0.00 S ATOM 0 H CYS A 28 27.221 16.623 -12.667 1.00 0.00 H new ATOM 0 HA CYS A 28 26.074 18.229 -14.834 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.934 15.927 -15.139 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.923 15.338 -13.834 1.00 0.00 H new ATOM 444 N GLU A 29 23.790 18.741 -14.101 1.00 0.00 N ATOM 445 CA GLU A 29 22.423 19.240 -13.719 1.00 0.00 C ATOM 446 C GLU A 29 22.457 19.962 -12.358 1.00 0.00 C ATOM 447 O GLU A 29 22.931 19.357 -11.372 1.00 0.00 O ATOM 448 CB GLU A 29 21.229 18.227 -13.728 1.00 0.00 C ATOM 449 CG GLU A 29 20.885 17.577 -15.083 1.00 0.00 C ATOM 450 CD GLU A 29 19.735 16.587 -14.960 1.00 0.00 C ATOM 451 OE1 GLU A 29 18.565 17.025 -14.925 1.00 0.00 O ATOM 452 OE2 GLU A 29 19.996 15.366 -14.899 1.00 0.00 O ATOM 453 OXT GLU A 29 22.012 21.126 -12.277 1.00 0.00 O ATOM 0 H GLU A 29 24.156 19.221 -14.923 1.00 0.00 H new ATOM 0 HA GLU A 29 22.200 19.916 -14.545 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.451 17.432 -13.016 1.00 0.00 H new ATOM 0 HB3 GLU A 29 20.341 18.744 -13.363 1.00 0.00 H new ATOM 0 HG2 GLU A 29 20.621 18.353 -15.802 1.00 0.00 H new ATOM 0 HG3 GLU A 29 21.764 17.066 -15.474 1.00 0.00 H new TER 460 GLU A 29