USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 201 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 13 SER OG : rot 180:sc= 0.525 USER MOD Set 1.2: A 17 HIS : no HE2:sc= -4.16! C(o=-3.6!,f=-8!) USER MOD Set 2.1: A 4 GLN : amide:sc= -0.443 X(o=-2.6,f=-2.7) USER MOD Set 2.2: A 9 GLN : amide:sc= -2.17 X(o=-2.6,f=-2.7) USER MOD Set 3.1: A 5 CYS SG : rot 91:sc= -1.85! USER MOD Set 3.2: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 3.3: A 8 CYS SG : rot -55:sc= -2.66! USER MOD Set 3.4: A 21 HIS : no HE2:sc= -5.68! C(o=-11!,f=-13!) USER MOD Set 3.5: A 22 THR OG1 : rot 91:sc= 0.705 USER MOD Set 3.6: A 25 HIS :FLIP no HD1:sc= -1.53 F(o=-12,f=-11) USER MOD Single : A 6 LYS NZ :NH3+ -166:sc= -0.0436 (180deg=-0.359) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -148:sc= -1.06 (180deg=-2.82!) USER MOD Single : A 20 THR OG1 : rot 114:sc= 0.909 USER MOD Single : A 24 THR OG1 : rot -84:sc= 0.841 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -7.430 9.272 -1.678 1.00 0.00 N ATOM 26 CA PRO A 2 -6.916 7.941 -1.205 1.00 0.00 C ATOM 27 C PRO A 2 -6.774 6.916 -2.342 1.00 0.00 C ATOM 28 O PRO A 2 -7.341 7.049 -3.408 1.00 0.00 O ATOM 29 CB PRO A 2 -7.927 7.541 -0.101 1.00 0.00 C ATOM 30 CG PRO A 2 -9.171 8.437 -0.386 1.00 0.00 C ATOM 31 CD PRO A 2 -8.539 9.770 -0.809 1.00 0.00 C ATOM 0 HA PRO A 2 -5.898 7.985 -0.819 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.178 6.482 -0.154 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.523 7.723 0.895 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.799 8.019 -1.173 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.800 8.549 0.497 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.237 10.408 -1.350 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.174 10.346 0.042 1.00 0.00 H new ATOM 39 N PHE A 3 -5.996 5.914 -2.049 1.00 0.00 N ATOM 40 CA PHE A 3 -5.721 4.810 -3.016 1.00 0.00 C ATOM 41 C PHE A 3 -6.125 3.486 -2.396 1.00 0.00 C ATOM 42 O PHE A 3 -6.317 3.413 -1.201 1.00 0.00 O ATOM 43 CB PHE A 3 -4.225 4.799 -3.329 1.00 0.00 C ATOM 44 CG PHE A 3 -3.840 6.021 -4.173 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.678 7.264 -3.588 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.652 5.891 -5.537 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.333 8.358 -4.352 1.00 0.00 C ATOM 48 CE2 PHE A 3 -3.309 6.984 -6.302 1.00 0.00 C ATOM 49 CZ PHE A 3 -3.148 8.218 -5.710 1.00 0.00 C ATOM 0 H PHE A 3 -5.523 5.809 -1.151 1.00 0.00 H new ATOM 0 HA PHE A 3 -6.290 4.962 -3.933 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.654 4.797 -2.401 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.967 3.885 -3.864 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.823 7.378 -2.524 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.775 4.926 -6.006 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.208 9.324 -3.886 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.166 6.874 -7.367 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.877 9.074 -6.310 1.00 0.00 H new ATOM 59 N GLN A 4 -6.247 2.485 -3.228 1.00 0.00 N ATOM 60 CA GLN A 4 -6.628 1.133 -2.729 1.00 0.00 C ATOM 61 C GLN A 4 -5.722 0.101 -3.398 1.00 0.00 C ATOM 62 O GLN A 4 -5.257 0.296 -4.506 1.00 0.00 O ATOM 63 CB GLN A 4 -8.116 0.851 -3.070 1.00 0.00 C ATOM 64 CG GLN A 4 -8.478 -0.602 -2.648 1.00 0.00 C ATOM 65 CD GLN A 4 -9.978 -0.861 -2.805 1.00 0.00 C ATOM 66 OE1 GLN A 4 -10.575 -0.570 -3.822 1.00 0.00 O ATOM 67 NE2 GLN A 4 -10.623 -1.416 -1.815 1.00 0.00 N ATOM 0 H GLN A 4 -6.098 2.547 -4.235 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.508 1.079 -1.647 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.760 1.562 -2.553 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.287 0.984 -4.138 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.917 -1.312 -3.256 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.183 -0.768 -1.612 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.128 -1.663 -0.958 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.622 -1.603 -1.898 1.00 0.00 H new ATOM 76 N CYS A 5 -5.509 -0.972 -2.686 1.00 0.00 N ATOM 77 CA CYS A 5 -4.656 -2.080 -3.193 1.00 0.00 C ATOM 78 C CYS A 5 -5.585 -3.156 -3.745 1.00 0.00 C ATOM 79 O CYS A 5 -6.521 -3.557 -3.081 1.00 0.00 O ATOM 80 CB CYS A 5 -3.835 -2.632 -2.038 1.00 0.00 C ATOM 81 SG CYS A 5 -2.786 -4.054 -2.425 1.00 0.00 S ATOM 0 H CYS A 5 -5.899 -1.128 -1.756 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.976 -1.738 -3.974 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.203 -1.832 -1.652 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.516 -2.915 -1.236 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.609 -3.639 -2.787 1.00 0.00 H new ATOM 86 N LYS A 6 -5.291 -3.592 -4.944 1.00 0.00 N ATOM 87 CA LYS A 6 -6.133 -4.645 -5.582 1.00 0.00 C ATOM 88 C LYS A 6 -5.408 -5.987 -5.479 1.00 0.00 C ATOM 89 O LYS A 6 -5.393 -6.798 -6.386 1.00 0.00 O ATOM 90 CB LYS A 6 -6.392 -4.236 -7.066 1.00 0.00 C ATOM 91 CG LYS A 6 -7.694 -3.392 -7.158 1.00 0.00 C ATOM 92 CD LYS A 6 -7.551 -2.000 -6.490 1.00 0.00 C ATOM 93 CE LYS A 6 -8.924 -1.301 -6.480 1.00 0.00 C ATOM 94 NZ LYS A 6 -9.473 -1.180 -7.865 1.00 0.00 N ATOM 0 H LYS A 6 -4.506 -3.264 -5.506 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.095 -4.744 -5.080 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.548 -3.662 -7.448 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.480 -5.126 -7.689 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.965 -3.262 -8.206 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.510 -3.937 -6.683 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.177 -2.108 -5.472 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.825 -1.395 -7.034 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.619 -1.865 -5.857 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.829 -0.311 -6.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.267 -0.509 -7.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.729 -0.836 -8.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.806 -2.111 -8.189 1.00 0.00 H new ATOM 108 N THR A 7 -4.823 -6.148 -4.320 1.00 0.00 N ATOM 109 CA THR A 7 -4.063 -7.376 -3.972 1.00 0.00 C ATOM 110 C THR A 7 -4.658 -7.872 -2.650 1.00 0.00 C ATOM 111 O THR A 7 -4.842 -9.062 -2.479 1.00 0.00 O ATOM 112 CB THR A 7 -2.574 -7.036 -3.807 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.206 -6.370 -5.008 1.00 0.00 O ATOM 114 CG2 THR A 7 -1.745 -8.333 -3.802 1.00 0.00 C ATOM 0 H THR A 7 -4.845 -5.450 -3.577 1.00 0.00 H new ATOM 0 HA THR A 7 -4.136 -8.139 -4.747 1.00 0.00 H new ATOM 0 HB THR A 7 -2.409 -6.463 -2.894 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.259 -6.122 -4.967 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.689 -8.089 -3.685 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.065 -8.966 -2.975 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.893 -8.863 -4.743 1.00 0.00 H new ATOM 122 N CYS A 8 -4.942 -6.947 -1.753 1.00 0.00 N ATOM 123 CA CYS A 8 -5.530 -7.334 -0.425 1.00 0.00 C ATOM 124 C CYS A 8 -6.869 -6.625 -0.178 1.00 0.00 C ATOM 125 O CYS A 8 -7.813 -7.249 0.262 1.00 0.00 O ATOM 126 CB CYS A 8 -4.534 -6.976 0.689 1.00 0.00 C ATOM 127 SG CYS A 8 -4.073 -5.238 0.890 1.00 0.00 S ATOM 0 H CYS A 8 -4.792 -5.947 -1.884 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.718 -8.408 -0.428 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.952 -7.322 1.634 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.621 -7.546 0.516 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.617 -4.777 -0.237 1.00 0.00 H new ATOM 132 N GLN A 9 -6.851 -5.349 -0.477 1.00 0.00 N ATOM 133 CA GLN A 9 -7.983 -4.363 -0.358 1.00 0.00 C ATOM 134 C GLN A 9 -7.719 -3.495 0.872 1.00 0.00 C ATOM 135 O GLN A 9 -8.501 -3.404 1.799 1.00 0.00 O ATOM 136 CB GLN A 9 -9.396 -5.048 -0.198 1.00 0.00 C ATOM 137 CG GLN A 9 -9.768 -5.843 -1.477 1.00 0.00 C ATOM 138 CD GLN A 9 -9.773 -4.926 -2.708 1.00 0.00 C ATOM 139 OE1 GLN A 9 -10.525 -3.977 -2.801 1.00 0.00 O ATOM 140 NE2 GLN A 9 -8.939 -5.182 -3.676 1.00 0.00 N ATOM 0 H GLN A 9 -6.005 -4.907 -0.837 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.016 -3.782 -1.280 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.386 -5.717 0.662 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.154 -4.289 -0.002 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -9.056 -6.655 -1.626 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.750 -6.299 -1.354 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -8.304 -5.977 -3.605 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -8.921 -4.587 -4.504 1.00 0.00 H new ATOM 149 N ARG A 10 -6.570 -2.876 0.806 1.00 0.00 N ATOM 150 CA ARG A 10 -6.092 -1.966 1.888 1.00 0.00 C ATOM 151 C ARG A 10 -6.106 -0.585 1.238 1.00 0.00 C ATOM 152 O ARG A 10 -6.148 -0.514 0.027 1.00 0.00 O ATOM 153 CB ARG A 10 -4.683 -2.423 2.292 1.00 0.00 C ATOM 154 CG ARG A 10 -4.189 -1.640 3.520 1.00 0.00 C ATOM 155 CD ARG A 10 -2.913 -2.322 4.036 1.00 0.00 C ATOM 156 NE ARG A 10 -2.348 -1.507 5.155 1.00 0.00 N ATOM 157 CZ ARG A 10 -1.132 -1.032 5.086 1.00 0.00 C ATOM 158 NH1 ARG A 10 -0.183 -1.756 4.554 1.00 0.00 N ATOM 159 NH2 ARG A 10 -0.901 0.162 5.557 1.00 0.00 N ATOM 0 H ARG A 10 -5.924 -2.967 0.022 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.694 -1.963 2.797 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.691 -3.490 2.514 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.995 -2.276 1.460 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.986 -0.603 3.254 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.954 -1.626 4.296 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.138 -3.331 4.381 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.183 -2.415 3.232 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.917 -1.320 5.981 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.393 -2.687 4.195 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.767 -1.390 4.498 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.661 0.704 5.968 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.040 0.554 5.514 1.00 0.00 H new ATOM 173 N LYS A 11 -6.070 0.462 2.022 1.00 0.00 N ATOM 174 CA LYS A 11 -6.088 1.837 1.423 1.00 0.00 C ATOM 175 C LYS A 11 -4.870 2.672 1.838 1.00 0.00 C ATOM 176 O LYS A 11 -4.230 2.374 2.829 1.00 0.00 O ATOM 177 CB LYS A 11 -7.396 2.526 1.873 1.00 0.00 C ATOM 178 CG LYS A 11 -7.434 2.592 3.427 1.00 0.00 C ATOM 179 CD LYS A 11 -8.815 3.068 3.914 1.00 0.00 C ATOM 180 CE LYS A 11 -8.831 3.035 5.453 1.00 0.00 C ATOM 181 NZ LYS A 11 -10.188 3.389 5.959 1.00 0.00 N ATOM 0 H LYS A 11 -6.029 0.429 3.041 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.042 1.754 0.337 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.455 3.530 1.453 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.258 1.974 1.500 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.214 1.609 3.844 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.661 3.271 3.787 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.015 4.078 3.555 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.599 2.426 3.514 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.550 2.043 5.806 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.094 3.734 5.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.188 3.364 6.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.441 4.345 5.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.883 2.706 5.596 1.00 0.00 H new ATOM 195 N PHE A 12 -4.598 3.694 1.058 1.00 0.00 N ATOM 196 CA PHE A 12 -3.442 4.606 1.323 1.00 0.00 C ATOM 197 C PHE A 12 -3.847 6.045 1.024 1.00 0.00 C ATOM 198 O PHE A 12 -4.993 6.321 0.735 1.00 0.00 O ATOM 199 CB PHE A 12 -2.268 4.121 0.431 1.00 0.00 C ATOM 200 CG PHE A 12 -2.020 2.671 0.856 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.288 2.390 1.993 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.571 1.636 0.127 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.114 1.090 2.396 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.398 0.335 0.530 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.669 0.066 1.666 1.00 0.00 C ATOM 0 H PHE A 12 -5.143 3.937 0.231 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.131 4.582 2.368 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.524 4.184 -0.627 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.379 4.734 0.581 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.852 3.195 2.566 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.141 1.851 -0.765 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.542 0.872 3.286 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.831 -0.473 -0.041 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.532 -0.956 1.986 1.00 0.00 H new ATOM 215 N SER A 13 -2.877 6.914 1.101 1.00 0.00 N ATOM 216 CA SER A 13 -3.098 8.370 0.843 1.00 0.00 C ATOM 217 C SER A 13 -2.462 8.784 -0.491 1.00 0.00 C ATOM 218 O SER A 13 -3.038 9.559 -1.230 1.00 0.00 O ATOM 219 CB SER A 13 -2.488 9.145 2.022 1.00 0.00 C ATOM 220 OG SER A 13 -1.173 8.630 2.173 1.00 0.00 O ATOM 0 H SER A 13 -1.915 6.671 1.338 1.00 0.00 H new ATOM 0 HA SER A 13 -4.162 8.592 0.765 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.470 10.216 1.820 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.073 9.002 2.931 1.00 0.00 H new ATOM 0 HG SER A 13 -0.725 9.088 2.915 1.00 0.00 H new ATOM 226 N ARG A 14 -1.294 8.254 -0.749 1.00 0.00 N ATOM 227 CA ARG A 14 -0.552 8.564 -2.014 1.00 0.00 C ATOM 228 C ARG A 14 -0.481 7.315 -2.904 1.00 0.00 C ATOM 229 O ARG A 14 -0.974 6.261 -2.549 1.00 0.00 O ATOM 230 CB ARG A 14 0.877 9.015 -1.670 1.00 0.00 C ATOM 231 CG ARG A 14 0.881 10.383 -0.959 1.00 0.00 C ATOM 232 CD ARG A 14 2.334 10.718 -0.560 1.00 0.00 C ATOM 233 NE ARG A 14 2.411 12.144 -0.113 1.00 0.00 N ATOM 234 CZ ARG A 14 2.844 12.495 1.076 1.00 0.00 C ATOM 235 NH1 ARG A 14 3.390 11.633 1.896 1.00 0.00 N ATOM 236 NH2 ARG A 14 2.719 13.745 1.424 1.00 0.00 N ATOM 0 H ARG A 14 -0.812 7.607 -0.125 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.077 9.357 -2.547 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.351 8.270 -1.031 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.470 9.076 -2.582 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.481 11.154 -1.617 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.242 10.354 -0.076 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.665 10.056 0.240 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.002 10.554 -1.406 1.00 0.00 H new ATOM 0 HE ARG A 14 2.114 12.875 -0.760 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.489 10.657 1.618 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.716 11.938 2.813 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.296 14.414 0.780 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.044 14.054 2.340 1.00 0.00 H new ATOM 250 N SER A 15 0.144 7.495 -4.040 1.00 0.00 N ATOM 251 CA SER A 15 0.312 6.385 -5.029 1.00 0.00 C ATOM 252 C SER A 15 1.736 5.834 -4.873 1.00 0.00 C ATOM 253 O SER A 15 2.139 4.928 -5.577 1.00 0.00 O ATOM 254 CB SER A 15 0.105 6.932 -6.451 1.00 0.00 C ATOM 255 OG SER A 15 1.118 7.910 -6.644 1.00 0.00 O ATOM 0 H SER A 15 0.554 8.383 -4.330 1.00 0.00 H new ATOM 0 HA SER A 15 -0.417 5.594 -4.855 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.185 6.136 -7.191 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.887 7.370 -6.560 1.00 0.00 H new ATOM 0 HG SER A 15 1.035 8.294 -7.542 1.00 0.00 H new ATOM 261 N ASP A 16 2.447 6.425 -3.943 1.00 0.00 N ATOM 262 CA ASP A 16 3.848 6.028 -3.630 1.00 0.00 C ATOM 263 C ASP A 16 3.838 5.401 -2.224 1.00 0.00 C ATOM 264 O ASP A 16 4.866 5.103 -1.656 1.00 0.00 O ATOM 265 CB ASP A 16 4.752 7.286 -3.695 1.00 0.00 C ATOM 266 CG ASP A 16 4.150 8.449 -2.890 1.00 0.00 C ATOM 267 OD1 ASP A 16 4.118 8.325 -1.678 1.00 0.00 O ATOM 268 OD2 ASP A 16 3.752 9.401 -3.540 1.00 0.00 O ATOM 0 H ASP A 16 2.097 7.193 -3.371 1.00 0.00 H new ATOM 0 HA ASP A 16 4.241 5.304 -4.344 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.742 7.046 -3.306 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.883 7.589 -4.734 1.00 0.00 H new ATOM 273 N HIS A 17 2.634 5.223 -1.740 1.00 0.00 N ATOM 274 CA HIS A 17 2.325 4.625 -0.406 1.00 0.00 C ATOM 275 C HIS A 17 1.598 3.307 -0.712 1.00 0.00 C ATOM 276 O HIS A 17 1.450 2.459 0.148 1.00 0.00 O ATOM 277 CB HIS A 17 1.395 5.559 0.395 1.00 0.00 C ATOM 278 CG HIS A 17 2.127 6.783 0.965 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.549 7.684 1.688 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.444 7.213 0.892 1.00 0.00 C ATOM 281 CE1 HIS A 17 2.404 8.583 2.041 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.598 8.333 1.566 1.00 0.00 N ATOM 0 H HIS A 17 1.796 5.489 -2.257 1.00 0.00 H new ATOM 0 HA HIS A 17 3.226 4.472 0.188 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.583 5.895 -0.249 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.942 4.999 1.213 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.561 7.684 1.942 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.231 6.701 0.358 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.164 9.439 2.654 1.00 0.00 H new ATOM 290 N LEU A 18 1.172 3.196 -1.947 1.00 0.00 N ATOM 291 CA LEU A 18 0.450 1.989 -2.426 1.00 0.00 C ATOM 292 C LEU A 18 1.511 1.046 -3.006 1.00 0.00 C ATOM 293 O LEU A 18 1.370 -0.152 -2.881 1.00 0.00 O ATOM 294 CB LEU A 18 -0.568 2.396 -3.516 1.00 0.00 C ATOM 295 CG LEU A 18 -1.274 1.130 -4.090 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.106 0.418 -3.013 1.00 0.00 C ATOM 297 CD2 LEU A 18 -2.197 1.555 -5.253 1.00 0.00 C ATOM 0 H LEU A 18 1.302 3.916 -2.658 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.100 1.502 -1.621 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.309 3.076 -3.096 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.060 2.933 -4.317 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.510 0.436 -4.442 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.585 -0.460 -3.445 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.455 0.110 -2.195 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.869 1.098 -2.634 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.696 0.676 -5.662 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.944 2.258 -4.886 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.603 2.031 -6.033 1.00 0.00 H new ATOM 309 N LYS A 19 2.542 1.584 -3.618 1.00 0.00 N ATOM 310 CA LYS A 19 3.595 0.688 -4.191 1.00 0.00 C ATOM 311 C LYS A 19 4.491 0.277 -3.018 1.00 0.00 C ATOM 312 O LYS A 19 4.887 -0.870 -2.921 1.00 0.00 O ATOM 313 CB LYS A 19 4.404 1.450 -5.293 1.00 0.00 C ATOM 314 CG LYS A 19 5.341 2.572 -4.763 1.00 0.00 C ATOM 315 CD LYS A 19 6.169 3.209 -5.936 1.00 0.00 C ATOM 316 CE LYS A 19 5.370 4.265 -6.746 1.00 0.00 C ATOM 317 NZ LYS A 19 4.204 3.672 -7.458 1.00 0.00 N ATOM 0 H LYS A 19 2.697 2.584 -3.743 1.00 0.00 H new ATOM 0 HA LYS A 19 3.166 -0.192 -4.670 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.004 0.728 -5.847 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.701 1.889 -6.001 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.749 3.343 -4.269 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.019 2.162 -4.014 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.065 3.676 -5.528 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.500 2.418 -6.609 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.021 5.048 -6.072 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.032 4.740 -7.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.038 4.191 -8.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.400 2.674 -7.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.359 3.737 -6.855 1.00 0.00 H new ATOM 331 N THR A 20 4.779 1.224 -2.152 1.00 0.00 N ATOM 332 CA THR A 20 5.640 0.927 -0.962 1.00 0.00 C ATOM 333 C THR A 20 4.875 -0.046 -0.045 1.00 0.00 C ATOM 334 O THR A 20 5.419 -0.563 0.909 1.00 0.00 O ATOM 335 CB THR A 20 5.950 2.245 -0.223 1.00 0.00 C ATOM 336 OG1 THR A 20 6.696 2.993 -1.171 1.00 0.00 O ATOM 337 CG2 THR A 20 6.945 2.053 0.940 1.00 0.00 C ATOM 0 H THR A 20 4.454 2.189 -2.219 1.00 0.00 H new ATOM 0 HA THR A 20 6.582 0.471 -1.266 1.00 0.00 H new ATOM 0 HB THR A 20 5.023 2.677 0.153 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.180 3.779 -1.446 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.127 3.012 1.425 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.527 1.354 1.664 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.884 1.657 0.554 1.00 0.00 H new ATOM 345 N HIS A 21 3.626 -0.259 -0.372 1.00 0.00 N ATOM 346 CA HIS A 21 2.769 -1.185 0.414 1.00 0.00 C ATOM 347 C HIS A 21 2.703 -2.574 -0.273 1.00 0.00 C ATOM 348 O HIS A 21 3.010 -3.584 0.326 1.00 0.00 O ATOM 349 CB HIS A 21 1.329 -0.604 0.525 1.00 0.00 C ATOM 350 CG HIS A 21 0.414 -1.807 0.749 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.399 -2.519 1.828 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.501 -2.411 -0.094 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.441 -3.490 1.690 1.00 0.00 C ATOM 354 NE2 HIS A 21 -1.014 -3.458 0.514 1.00 0.00 N ATOM 0 H HIS A 21 3.159 0.180 -1.166 1.00 0.00 H new ATOM 0 HA HIS A 21 3.201 -1.296 1.409 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.255 0.103 1.351 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.053 -0.066 -0.382 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.963 -2.341 2.659 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.753 -2.077 -1.090 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.644 -4.233 2.447 1.00 0.00 H new ATOM 362 N THR A 22 2.293 -2.590 -1.515 1.00 0.00 N ATOM 363 CA THR A 22 2.172 -3.864 -2.289 1.00 0.00 C ATOM 364 C THR A 22 3.461 -4.692 -2.303 1.00 0.00 C ATOM 365 O THR A 22 3.437 -5.871 -2.598 1.00 0.00 O ATOM 366 CB THR A 22 1.717 -3.483 -3.712 1.00 0.00 C ATOM 367 OG1 THR A 22 0.475 -2.834 -3.485 1.00 0.00 O ATOM 368 CG2 THR A 22 1.348 -4.689 -4.593 1.00 0.00 C ATOM 0 H THR A 22 2.031 -1.754 -2.038 1.00 0.00 H new ATOM 0 HA THR A 22 1.442 -4.514 -1.806 1.00 0.00 H new ATOM 0 HB THR A 22 2.512 -2.926 -4.207 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.624 -1.872 -3.373 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.038 -4.339 -5.578 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.214 -5.343 -4.696 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.530 -5.241 -4.130 1.00 0.00 H new ATOM 376 N ARG A 23 4.569 -4.068 -1.981 1.00 0.00 N ATOM 377 CA ARG A 23 5.859 -4.824 -1.974 1.00 0.00 C ATOM 378 C ARG A 23 5.923 -5.921 -0.876 1.00 0.00 C ATOM 379 O ARG A 23 6.945 -6.555 -0.694 1.00 0.00 O ATOM 380 CB ARG A 23 7.013 -3.807 -1.797 1.00 0.00 C ATOM 381 CG ARG A 23 6.964 -3.097 -0.427 1.00 0.00 C ATOM 382 CD ARG A 23 8.068 -2.018 -0.414 1.00 0.00 C ATOM 383 NE ARG A 23 8.094 -1.370 0.931 1.00 0.00 N ATOM 384 CZ ARG A 23 9.200 -1.288 1.622 1.00 0.00 C ATOM 385 NH1 ARG A 23 9.925 -2.358 1.804 1.00 0.00 N ATOM 386 NH2 ARG A 23 9.543 -0.126 2.106 1.00 0.00 N ATOM 0 H ARG A 23 4.636 -3.083 -1.726 1.00 0.00 H new ATOM 0 HA ARG A 23 5.948 -5.354 -2.922 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.968 -4.322 -1.903 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.963 -3.062 -2.591 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.986 -2.644 -0.266 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.120 -3.813 0.380 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.036 -2.467 -0.635 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.877 -1.274 -1.187 1.00 0.00 H new ATOM 0 HE ARG A 23 7.233 -0.984 1.318 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.627 -3.249 1.408 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.790 -2.303 2.342 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.953 0.689 1.941 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.401 -0.033 2.649 1.00 0.00 H new ATOM 400 N THR A 24 4.827 -6.106 -0.178 1.00 0.00 N ATOM 401 CA THR A 24 4.720 -7.135 0.915 1.00 0.00 C ATOM 402 C THR A 24 3.877 -8.322 0.396 1.00 0.00 C ATOM 403 O THR A 24 3.649 -9.287 1.100 1.00 0.00 O ATOM 404 CB THR A 24 4.023 -6.523 2.151 1.00 0.00 C ATOM 405 OG1 THR A 24 2.755 -6.106 1.662 1.00 0.00 O ATOM 406 CG2 THR A 24 4.698 -5.235 2.629 1.00 0.00 C ATOM 0 H THR A 24 3.972 -5.569 -0.324 1.00 0.00 H new ATOM 0 HA THR A 24 5.718 -7.471 1.198 1.00 0.00 H new ATOM 0 HB THR A 24 4.023 -7.247 2.966 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.838 -5.221 1.250 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.168 -4.848 3.499 1.00 0.00 H new ATOM 0 HG22 THR A 24 5.733 -5.445 2.898 1.00 0.00 H new ATOM 0 HG23 THR A 24 4.674 -4.494 1.830 1.00 0.00 H new ATOM 414 N HIS A 25 3.452 -8.193 -0.834 1.00 0.00 N ATOM 415 CA HIS A 25 2.624 -9.226 -1.523 1.00 0.00 C ATOM 416 C HIS A 25 3.519 -9.922 -2.553 1.00 0.00 C ATOM 417 O HIS A 25 3.541 -11.134 -2.652 1.00 0.00 O ATOM 418 CB HIS A 25 1.454 -8.580 -2.277 1.00 0.00 C ATOM 419 CG HIS A 25 0.429 -7.873 -1.380 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.197 -6.641 -1.531 1.00 0.00 N flip ATOM 421 CD2 HIS A 25 -0.068 -8.348 -0.285 1.00 0.00 C flip ATOM 422 CE1 HIS A 25 -1.031 -6.439 -0.532 1.00 0.00 C flip ATOM 423 NE2 HIS A 25 -0.923 -7.509 0.215 1.00 0.00 N flip ATOM 0 H HIS A 25 3.655 -7.378 -1.412 1.00 0.00 H new ATOM 0 HA HIS A 25 2.227 -9.921 -0.783 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.853 -7.858 -2.990 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.942 -9.349 -2.855 1.00 0.00 H new ATOM 0 HD2 HIS A 25 0.190 -9.302 0.150 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.664 -5.580 -0.366 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -1.444 -7.663 1.078 1.00 0.00 H new