USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 236 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 23 LYS NZ :NH3+ -125:sc= -0.292 (180deg=-1.69!) USER MOD Set 1.2: A 25 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 32 LYS NZ :NH3+ 160:sc= -0.0018 (180deg=-0.347) USER MOD Set 1.4: A 34 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00379) USER MOD Single : A 9 SER OG : rot 138:sc= -2.57! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.495 X(o=-0.5,f=-0.44) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -145:sc= -0.103 (180deg=-0.856) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 9.308 -4.618 -3.889 1.00 15.03 N ATOM 40 CA CYS A 4 10.365 -5.529 -3.464 1.00 24.40 C ATOM 41 C CYS A 4 11.260 -5.907 -4.641 1.00 61.04 C ATOM 42 O CYS A 4 10.830 -5.887 -5.795 1.00 31.30 O ATOM 43 CB CYS A 4 9.760 -6.790 -2.842 1.00 23.53 C ATOM 44 SG CYS A 4 8.527 -7.619 -3.895 1.00 51.24 S ATOM 0 HA CYS A 4 10.973 -5.020 -2.716 1.00 24.40 H new ATOM 0 HB2 CYS A 4 10.562 -7.493 -2.618 1.00 23.53 H new ATOM 0 HB3 CYS A 4 9.293 -6.526 -1.893 1.00 23.53 H new ATOM 49 N LEU A 5 12.508 -6.250 -4.340 1.00 5.44 N ATOM 50 CA LEU A 5 13.465 -6.634 -5.371 1.00 45.40 C ATOM 51 C LEU A 5 13.176 -8.040 -5.887 1.00 74.35 C ATOM 52 O LEU A 5 12.674 -8.890 -5.153 1.00 34.53 O ATOM 53 CB LEU A 5 14.892 -6.562 -4.823 1.00 64.42 C ATOM 54 CG LEU A 5 15.432 -5.161 -4.540 1.00 22.11 C ATOM 55 CD1 LEU A 5 16.723 -5.238 -3.739 1.00 71.04 C ATOM 56 CD2 LEU A 5 15.655 -4.403 -5.840 1.00 34.22 C ATOM 0 H LEU A 5 12.880 -6.270 -3.391 1.00 5.44 H new ATOM 0 HA LEU A 5 13.366 -5.935 -6.202 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.935 -7.139 -3.900 1.00 64.42 H new ATOM 0 HB3 LEU A 5 15.558 -7.049 -5.535 1.00 64.42 H new ATOM 0 HG LEU A 5 14.693 -4.620 -3.949 1.00 22.11 H new ATOM 0 HD11 LEU A 5 17.093 -4.231 -3.547 1.00 71.04 H new ATOM 0 HD12 LEU A 5 16.534 -5.742 -2.791 1.00 71.04 H new ATOM 0 HD13 LEU A 5 17.469 -5.797 -4.304 1.00 71.04 H new ATOM 0 HD21 LEU A 5 16.040 -3.407 -5.619 1.00 34.22 H new ATOM 0 HD22 LEU A 5 16.375 -4.942 -6.456 1.00 34.22 H new ATOM 0 HD23 LEU A 5 14.711 -4.316 -6.377 1.00 34.22 H new ATOM 68 N GLY A 6 13.499 -8.279 -7.155 1.00 43.11 N ATOM 69 CA GLY A 6 13.269 -9.583 -7.746 1.00 71.22 C ATOM 70 C GLY A 6 14.447 -10.519 -7.563 1.00 54.34 C ATOM 71 O GLY A 6 15.414 -10.185 -6.878 1.00 31.32 O ATOM 0 H GLY A 6 13.916 -7.592 -7.783 1.00 43.11 H new ATOM 0 HA2 GLY A 6 12.381 -10.030 -7.298 1.00 71.22 H new ATOM 0 HA3 GLY A 6 13.065 -9.465 -8.810 1.00 71.22 H new ATOM 75 N ALA A 7 14.367 -11.696 -8.175 1.00 64.43 N ATOM 76 CA ALA A 7 15.436 -12.682 -8.077 1.00 33.11 C ATOM 77 C ALA A 7 16.699 -12.197 -8.782 1.00 0.15 C ATOM 78 O ALA A 7 16.629 -11.586 -9.849 1.00 31.34 O ATOM 79 CB ALA A 7 14.981 -14.013 -8.659 1.00 5.04 C ATOM 0 H ALA A 7 13.573 -11.990 -8.744 1.00 64.43 H new ATOM 0 HA ALA A 7 15.673 -12.821 -7.022 1.00 33.11 H new ATOM 0 HB1 ALA A 7 15.789 -14.740 -8.579 1.00 5.04 H new ATOM 0 HB2 ALA A 7 14.113 -14.373 -8.107 1.00 5.04 H new ATOM 0 HB3 ALA A 7 14.715 -13.880 -9.708 1.00 5.04 H new ATOM 85 N PHE A 8 17.851 -12.473 -8.179 1.00 61.13 N ATOM 86 CA PHE A 8 19.129 -12.062 -8.749 1.00 53.23 C ATOM 87 C PHE A 8 19.217 -10.542 -8.848 1.00 53.41 C ATOM 88 O PHE A 8 19.968 -10.005 -9.662 1.00 72.43 O ATOM 89 CB PHE A 8 19.318 -12.687 -10.133 1.00 12.21 C ATOM 90 CG PHE A 8 19.065 -14.167 -10.162 1.00 51.33 C ATOM 91 CD1 PHE A 8 18.248 -14.725 -11.134 1.00 43.12 C ATOM 92 CD2 PHE A 8 19.644 -15.001 -9.220 1.00 3.32 C ATOM 93 CE1 PHE A 8 18.014 -16.086 -11.162 1.00 73.43 C ATOM 94 CE2 PHE A 8 19.414 -16.364 -9.244 1.00 52.11 C ATOM 95 CZ PHE A 8 18.597 -16.907 -10.217 1.00 0.23 C ATOM 0 H PHE A 8 17.926 -12.979 -7.297 1.00 61.13 H new ATOM 0 HA PHE A 8 19.923 -12.411 -8.089 1.00 53.23 H new ATOM 0 HB2 PHE A 8 18.646 -12.198 -10.839 1.00 12.21 H new ATOM 0 HB3 PHE A 8 20.335 -12.494 -10.474 1.00 12.21 H new ATOM 0 HD1 PHE A 8 17.790 -14.089 -11.877 1.00 43.12 H new ATOM 0 HD2 PHE A 8 20.283 -14.581 -8.457 1.00 3.32 H new ATOM 0 HE1 PHE A 8 17.375 -16.508 -11.923 1.00 73.43 H new ATOM 0 HE2 PHE A 8 19.872 -17.003 -8.504 1.00 52.11 H new ATOM 0 HZ PHE A 8 18.415 -17.971 -10.238 1.00 0.23 H new ATOM 105 N SER A 9 18.443 -9.855 -8.013 1.00 22.20 N ATOM 106 CA SER A 9 18.430 -8.396 -8.010 1.00 51.31 C ATOM 107 C SER A 9 19.484 -7.846 -7.053 1.00 74.03 C ATOM 108 O SER A 9 19.850 -8.498 -6.075 1.00 32.23 O ATOM 109 CB SER A 9 17.046 -7.879 -7.613 1.00 64.22 C ATOM 110 OG SER A 9 17.015 -6.462 -7.605 1.00 3.42 O ATOM 0 H SER A 9 17.818 -10.284 -7.331 1.00 22.20 H new ATOM 0 HA SER A 9 18.664 -8.052 -9.018 1.00 51.31 H new ATOM 0 HB2 SER A 9 16.299 -8.258 -8.310 1.00 64.22 H new ATOM 0 HB3 SER A 9 16.782 -8.257 -6.625 1.00 64.22 H new ATOM 0 HG SER A 9 16.178 -6.151 -8.009 1.00 3.42 H new ATOM 116 N ARG A 10 19.967 -6.643 -7.344 1.00 21.50 N ATOM 117 CA ARG A 10 20.979 -6.005 -6.512 1.00 1.45 C ATOM 118 C ARG A 10 20.470 -5.814 -5.086 1.00 4.24 C ATOM 119 O ARG A 10 19.397 -5.250 -4.869 1.00 51.14 O ATOM 120 CB ARG A 10 21.381 -4.654 -7.106 1.00 63.24 C ATOM 121 CG ARG A 10 22.795 -4.225 -6.744 1.00 34.44 C ATOM 122 CD ARG A 10 23.103 -2.829 -7.261 1.00 13.15 C ATOM 123 NE ARG A 10 24.273 -2.249 -6.607 1.00 71.02 N ATOM 124 CZ ARG A 10 24.549 -0.951 -6.611 1.00 12.44 C ATOM 125 NH1 ARG A 10 23.743 -0.100 -7.232 1.00 64.32 N1+ ATOM 126 NH2 ARG A 10 25.632 -0.498 -5.993 1.00 4.11 N ATOM 0 H ARG A 10 19.674 -6.091 -8.150 1.00 21.50 H new ATOM 0 HA ARG A 10 21.853 -6.656 -6.484 1.00 1.45 H new ATOM 0 HB2 ARG A 10 21.292 -4.703 -8.191 1.00 63.24 H new ATOM 0 HB3 ARG A 10 20.680 -3.893 -6.763 1.00 63.24 H new ATOM 0 HG2 ARG A 10 22.917 -4.248 -5.661 1.00 34.44 H new ATOM 0 HG3 ARG A 10 23.510 -4.935 -7.161 1.00 34.44 H new ATOM 0 HD2 ARG A 10 23.272 -2.870 -8.337 1.00 13.15 H new ATOM 0 HD3 ARG A 10 22.240 -2.184 -7.099 1.00 13.15 H new ATOM 0 HE ARG A 10 24.913 -2.876 -6.120 1.00 71.02 H new ATOM 0 HH11 ARG A 10 22.909 -0.443 -7.708 1.00 64.32 H new ATOM 0 HH12 ARG A 10 23.958 0.897 -7.233 1.00 64.32 H new ATOM 0 HH21 ARG A 10 26.255 -1.148 -5.513 1.00 4.11 H new ATOM 0 HH22 ARG A 10 25.842 0.500 -5.998 1.00 4.11 H new ATOM 140 N CYS A 11 21.246 -6.288 -4.117 1.00 2.53 N ATOM 141 CA CYS A 11 20.874 -6.170 -2.712 1.00 12.20 C ATOM 142 C CYS A 11 22.066 -6.468 -1.807 1.00 32.42 C ATOM 143 O CYS A 11 23.030 -7.109 -2.224 1.00 2.01 O ATOM 144 CB CYS A 11 19.722 -7.124 -2.386 1.00 35.01 C ATOM 145 SG CYS A 11 20.205 -8.879 -2.327 1.00 42.22 S ATOM 0 H CYS A 11 22.137 -6.758 -4.279 1.00 2.53 H new ATOM 0 HA CYS A 11 20.551 -5.145 -2.532 1.00 12.20 H new ATOM 0 HB2 CYS A 11 19.293 -6.844 -1.424 1.00 35.01 H new ATOM 0 HB3 CYS A 11 18.938 -6.999 -3.133 1.00 35.01 H new ATOM 150 N SER A 12 21.992 -5.997 -0.566 1.00 44.13 N ATOM 151 CA SER A 12 23.066 -6.209 0.397 1.00 23.44 C ATOM 152 C SER A 12 22.614 -7.139 1.519 1.00 50.32 C ATOM 153 O SER A 12 21.422 -7.327 1.761 1.00 64.41 O ATOM 154 CB SER A 12 23.526 -4.872 0.981 1.00 4.52 C ATOM 155 OG SER A 12 24.533 -4.282 0.178 1.00 71.50 O ATOM 0 H SER A 12 21.200 -5.466 -0.204 1.00 44.13 H new ATOM 0 HA SER A 12 23.901 -6.677 -0.124 1.00 23.44 H new ATOM 0 HB2 SER A 12 22.676 -4.194 1.059 1.00 4.52 H new ATOM 0 HB3 SER A 12 23.906 -5.025 1.991 1.00 4.52 H new ATOM 0 HG SER A 12 24.808 -3.428 0.573 1.00 71.50 H new ATOM 161 N PRO A 13 23.589 -7.735 2.220 1.00 32.44 N ATOM 162 CA PRO A 13 23.317 -8.656 3.328 1.00 4.52 C ATOM 163 C PRO A 13 22.744 -7.942 4.547 1.00 24.03 C ATOM 164 O PRO A 13 21.943 -8.509 5.292 1.00 34.20 O ATOM 165 CB PRO A 13 24.695 -9.240 3.650 1.00 1.50 C ATOM 166 CG PRO A 13 25.662 -8.205 3.187 1.00 21.34 C ATOM 167 CD PRO A 13 25.032 -7.558 1.986 1.00 13.32 C ATOM 0 HA PRO A 13 22.572 -9.406 3.061 1.00 4.52 H new ATOM 0 HB2 PRO A 13 24.803 -9.434 4.717 1.00 1.50 H new ATOM 0 HB3 PRO A 13 24.853 -10.188 3.136 1.00 1.50 H new ATOM 0 HG2 PRO A 13 25.853 -7.471 3.970 1.00 21.34 H new ATOM 0 HG3 PRO A 13 26.621 -8.654 2.930 1.00 21.34 H new ATOM 0 HD2 PRO A 13 25.300 -6.504 1.910 1.00 13.32 H new ATOM 0 HD3 PRO A 13 25.350 -8.035 1.059 1.00 13.32 H new ATOM 175 N LYS A 14 23.156 -6.694 4.746 1.00 41.42 N ATOM 176 CA LYS A 14 22.682 -5.902 5.874 1.00 5.21 C ATOM 177 C LYS A 14 21.379 -5.188 5.527 1.00 64.44 C ATOM 178 O LYS A 14 20.489 -5.060 6.366 1.00 61.31 O ATOM 179 CB LYS A 14 23.743 -4.878 6.286 1.00 12.11 C ATOM 180 CG LYS A 14 23.734 -4.559 7.770 1.00 71.10 C ATOM 181 CD LYS A 14 22.771 -3.427 8.092 1.00 64.24 C ATOM 182 CE LYS A 14 23.406 -2.068 7.846 1.00 1.43 C ATOM 183 NZ LYS A 14 22.494 -0.953 8.224 1.00 63.32 N1+ ATOM 0 H LYS A 14 23.818 -6.209 4.140 1.00 41.42 H new ATOM 0 HA LYS A 14 22.495 -6.578 6.708 1.00 5.21 H new ATOM 0 HB2 LYS A 14 24.727 -5.256 6.010 1.00 12.11 H new ATOM 0 HB3 LYS A 14 23.586 -3.958 5.724 1.00 12.11 H new ATOM 0 HG2 LYS A 14 23.452 -5.449 8.333 1.00 71.10 H new ATOM 0 HG3 LYS A 14 24.739 -4.285 8.090 1.00 71.10 H new ATOM 0 HD2 LYS A 14 21.874 -3.526 7.481 1.00 64.24 H new ATOM 0 HD3 LYS A 14 22.457 -3.500 9.133 1.00 64.24 H new ATOM 0 HE2 LYS A 14 24.331 -1.990 8.418 1.00 1.43 H new ATOM 0 HE3 LYS A 14 23.674 -1.977 6.793 1.00 1.43 H new ATOM 0 HZ1 LYS A 14 22.964 -0.043 8.041 1.00 63.32 H new ATOM 0 HZ2 LYS A 14 21.622 -1.012 7.661 1.00 63.32 H new ATOM 0 HZ3 LYS A 14 22.259 -1.024 9.235 1.00 63.32 H new ATOM 197 N ASN A 15 21.275 -4.726 4.286 1.00 2.35 N ATOM 198 CA ASN A 15 20.080 -4.025 3.829 1.00 32.43 C ATOM 199 C ASN A 15 19.310 -4.867 2.816 1.00 2.33 C ATOM 200 O ASN A 15 18.768 -4.344 1.842 1.00 70.43 O ATOM 201 CB ASN A 15 20.460 -2.679 3.207 1.00 44.44 C ATOM 202 CG ASN A 15 19.322 -1.679 3.254 1.00 61.40 C ATOM 203 OD1 ASN A 15 18.772 -1.398 4.320 1.00 20.01 O ATOM 204 ND2 ASN A 15 18.961 -1.137 2.097 1.00 61.41 N ATOM 0 H ASN A 15 22.003 -4.824 3.578 1.00 2.35 H new ATOM 0 HA ASN A 15 19.438 -3.850 4.692 1.00 32.43 H new ATOM 0 HB2 ASN A 15 21.322 -2.269 3.733 1.00 44.44 H new ATOM 0 HB3 ASN A 15 20.762 -2.833 2.171 1.00 44.44 H new ATOM 0 HD21 ASN A 15 18.200 -0.458 2.067 1.00 61.41 H new ATOM 0 HD22 ASN A 15 19.445 -1.399 1.238 1.00 61.41 H new ATOM 211 N ASP A 16 19.266 -6.174 3.053 1.00 23.54 N ATOM 212 CA ASP A 16 18.561 -7.088 2.164 1.00 0.22 C ATOM 213 C ASP A 16 17.091 -6.697 2.035 1.00 55.13 C ATOM 214 O ASP A 16 16.300 -6.905 2.955 1.00 12.30 O ATOM 215 CB ASP A 16 18.675 -8.524 2.679 1.00 1.04 C ATOM 216 CG ASP A 16 17.578 -9.422 2.141 1.00 51.12 C ATOM 217 OD1 ASP A 16 17.087 -10.280 2.904 1.00 4.03 O ATOM 218 OD2 ASP A 16 17.213 -9.268 0.956 1.00 74.24 O1- ATOM 0 H ASP A 16 19.711 -6.623 3.854 1.00 23.54 H new ATOM 0 HA ASP A 16 19.023 -7.025 1.179 1.00 0.22 H new ATOM 0 HB2 ASP A 16 19.645 -8.932 2.396 1.00 1.04 H new ATOM 0 HB3 ASP A 16 18.636 -8.520 3.768 1.00 1.04 H new ATOM 223 N LYS A 17 16.735 -6.130 0.889 1.00 65.31 N ATOM 224 CA LYS A 17 15.361 -5.709 0.637 1.00 64.42 C ATOM 225 C LYS A 17 14.787 -6.422 -0.582 1.00 34.21 C ATOM 226 O LYS A 17 14.557 -5.806 -1.623 1.00 64.44 O ATOM 227 CB LYS A 17 15.300 -4.193 0.432 1.00 0.12 C ATOM 228 CG LYS A 17 13.888 -3.659 0.263 1.00 64.12 C ATOM 229 CD LYS A 17 13.236 -3.373 1.606 1.00 20.23 C ATOM 230 CE LYS A 17 11.722 -3.486 1.526 1.00 73.15 C ATOM 231 NZ LYS A 17 11.253 -4.868 1.823 1.00 54.54 N1+ ATOM 0 H LYS A 17 17.379 -5.951 0.118 1.00 65.31 H new ATOM 0 HA LYS A 17 14.761 -5.976 1.507 1.00 64.42 H new ATOM 0 HB2 LYS A 17 15.766 -3.700 1.285 1.00 0.12 H new ATOM 0 HB3 LYS A 17 15.887 -3.930 -0.448 1.00 0.12 H new ATOM 0 HG2 LYS A 17 13.912 -2.746 -0.333 1.00 64.12 H new ATOM 0 HG3 LYS A 17 13.287 -4.383 -0.287 1.00 64.12 H new ATOM 0 HD2 LYS A 17 13.615 -4.072 2.352 1.00 20.23 H new ATOM 0 HD3 LYS A 17 13.510 -2.372 1.939 1.00 20.23 H new ATOM 0 HE2 LYS A 17 11.268 -2.789 2.230 1.00 73.15 H new ATOM 0 HE3 LYS A 17 11.388 -3.195 0.530 1.00 73.15 H new ATOM 0 HZ1 LYS A 17 10.216 -4.904 1.758 1.00 54.54 H new ATOM 0 HZ2 LYS A 17 11.666 -5.530 1.135 1.00 54.54 H new ATOM 0 HZ3 LYS A 17 11.549 -5.136 2.783 1.00 54.54 H new ATOM 245 N CYS A 18 14.558 -7.724 -0.447 1.00 52.13 N ATOM 246 CA CYS A 18 14.010 -8.521 -1.537 1.00 72.21 C ATOM 247 C CYS A 18 12.683 -9.157 -1.133 1.00 34.33 C ATOM 248 O CYS A 18 12.392 -9.313 0.053 1.00 62.51 O ATOM 249 CB CYS A 18 15.004 -9.608 -1.952 1.00 73.01 C ATOM 250 SG CYS A 18 16.614 -8.969 -2.512 1.00 71.41 S ATOM 0 H CYS A 18 14.744 -8.249 0.407 1.00 52.13 H new ATOM 0 HA CYS A 18 13.832 -7.858 -2.384 1.00 72.21 H new ATOM 0 HB2 CYS A 18 15.165 -10.279 -1.108 1.00 73.01 H new ATOM 0 HB3 CYS A 18 14.563 -10.202 -2.752 1.00 73.01 H new ATOM 255 N CYS A 19 11.881 -9.522 -2.127 1.00 63.21 N ATOM 256 CA CYS A 19 10.584 -10.140 -1.878 1.00 44.14 C ATOM 257 C CYS A 19 10.707 -11.266 -0.855 1.00 14.12 C ATOM 258 O CYS A 19 11.797 -11.758 -0.564 1.00 31.31 O ATOM 259 CB CYS A 19 9.995 -10.683 -3.181 1.00 3.51 C ATOM 260 SG CYS A 19 8.815 -9.555 -3.991 1.00 44.04 S ATOM 0 H CYS A 19 12.107 -9.400 -3.114 1.00 63.21 H new ATOM 0 HA CYS A 19 9.917 -9.377 -1.476 1.00 44.14 H new ATOM 0 HB2 CYS A 19 10.809 -10.898 -3.873 1.00 3.51 H new ATOM 0 HB3 CYS A 19 9.494 -11.629 -2.974 1.00 3.51 H new ATOM 265 N PRO A 20 9.561 -11.683 -0.295 1.00 65.15 N ATOM 266 CA PRO A 20 9.514 -12.756 0.704 1.00 40.34 C ATOM 267 C PRO A 20 9.833 -14.121 0.105 1.00 73.01 C ATOM 268 O PRO A 20 9.799 -14.299 -1.112 1.00 33.22 O ATOM 269 CB PRO A 20 8.066 -12.715 1.200 1.00 54.43 C ATOM 270 CG PRO A 20 7.297 -12.119 0.072 1.00 61.04 C ATOM 271 CD PRO A 20 8.226 -11.142 -0.594 1.00 23.22 C ATOM 0 HA PRO A 20 10.254 -12.612 1.492 1.00 40.34 H new ATOM 0 HB2 PRO A 20 7.702 -13.713 1.443 1.00 54.43 H new ATOM 0 HB3 PRO A 20 7.974 -12.113 2.104 1.00 54.43 H new ATOM 0 HG2 PRO A 20 6.973 -12.889 -0.629 1.00 61.04 H new ATOM 0 HG3 PRO A 20 6.399 -11.619 0.434 1.00 61.04 H new ATOM 0 HD2 PRO A 20 8.047 -11.085 -1.668 1.00 23.22 H new ATOM 0 HD3 PRO A 20 8.102 -10.135 -0.196 1.00 23.22 H new ATOM 279 N ASN A 21 10.143 -15.083 0.967 1.00 13.42 N ATOM 280 CA ASN A 21 10.468 -16.433 0.523 1.00 73.53 C ATOM 281 C ASN A 21 11.780 -16.447 -0.256 1.00 64.44 C ATOM 282 O ASN A 21 12.063 -17.387 -1.000 1.00 42.22 O ATOM 283 CB ASN A 21 9.340 -16.992 -0.347 1.00 30.11 C ATOM 284 CG ASN A 21 7.971 -16.551 0.131 1.00 54.24 C ATOM 285 OD1 ASN A 21 7.545 -16.896 1.234 1.00 33.30 O ATOM 286 ND2 ASN A 21 7.272 -15.787 -0.701 1.00 51.34 N ATOM 0 H ASN A 21 10.176 -14.953 1.978 1.00 13.42 H new ATOM 0 HA ASN A 21 10.582 -17.062 1.406 1.00 73.53 H new ATOM 0 HB2 ASN A 21 9.484 -16.667 -1.377 1.00 30.11 H new ATOM 0 HB3 ASN A 21 9.389 -18.081 -0.346 1.00 30.11 H new ATOM 0 HD21 ASN A 21 6.342 -15.462 -0.436 1.00 51.34 H new ATOM 0 HD22 ASN A 21 7.665 -15.526 -1.605 1.00 51.34 H new ATOM 293 N TYR A 22 12.579 -15.401 -0.079 1.00 12.41 N ATOM 294 CA TYR A 22 13.860 -15.292 -0.765 1.00 11.44 C ATOM 295 C TYR A 22 15.006 -15.166 0.235 1.00 73.44 C ATOM 296 O TYR A 22 14.800 -15.243 1.446 1.00 50.23 O ATOM 297 CB TYR A 22 13.858 -14.087 -1.708 1.00 14.02 C ATOM 298 CG TYR A 22 13.071 -14.315 -2.979 1.00 33.40 C ATOM 299 CD1 TYR A 22 11.803 -13.772 -3.142 1.00 74.35 C ATOM 300 CD2 TYR A 22 13.595 -15.075 -4.017 1.00 70.52 C ATOM 301 CE1 TYR A 22 11.080 -13.978 -4.301 1.00 4.34 C ATOM 302 CE2 TYR A 22 12.881 -15.286 -5.181 1.00 52.44 C ATOM 303 CZ TYR A 22 11.624 -14.736 -5.318 1.00 22.05 C ATOM 304 OH TYR A 22 10.908 -14.944 -6.474 1.00 65.51 O ATOM 0 H TYR A 22 12.362 -14.616 0.535 1.00 12.41 H new ATOM 0 HA TYR A 22 14.008 -16.201 -1.348 1.00 11.44 H new ATOM 0 HB2 TYR A 22 13.444 -13.226 -1.183 1.00 14.02 H new ATOM 0 HB3 TYR A 22 14.887 -13.837 -1.967 1.00 14.02 H new ATOM 0 HD1 TYR A 22 11.375 -13.178 -2.348 1.00 74.35 H new ATOM 0 HD2 TYR A 22 14.578 -15.509 -3.912 1.00 70.52 H new ATOM 0 HE1 TYR A 22 10.095 -13.549 -4.411 1.00 4.34 H new ATOM 0 HE2 TYR A 22 13.305 -15.878 -5.979 1.00 52.44 H new ATOM 0 HH TYR A 22 11.433 -15.497 -7.089 1.00 65.51 H new ATOM 314 N LYS A 23 16.214 -14.970 -0.281 1.00 21.22 N ATOM 315 CA LYS A 23 17.394 -14.831 0.565 1.00 43.42 C ATOM 316 C LYS A 23 18.467 -13.997 -0.131 1.00 72.43 C ATOM 317 O LYS A 23 18.641 -14.081 -1.347 1.00 20.52 O ATOM 318 CB LYS A 23 17.956 -16.208 0.922 1.00 11.31 C ATOM 319 CG LYS A 23 18.628 -16.256 2.283 1.00 33.23 C ATOM 320 CD LYS A 23 19.448 -17.524 2.457 1.00 41.41 C ATOM 321 CE LYS A 23 20.810 -17.402 1.790 1.00 31.43 C ATOM 322 NZ LYS A 23 20.789 -17.906 0.390 1.00 23.23 N1+ ATOM 0 H LYS A 23 16.402 -14.904 -1.281 1.00 21.22 H new ATOM 0 HA LYS A 23 17.096 -14.319 1.480 1.00 43.42 H new ATOM 0 HB2 LYS A 23 17.147 -16.938 0.899 1.00 11.31 H new ATOM 0 HB3 LYS A 23 18.676 -16.506 0.160 1.00 11.31 H new ATOM 0 HG2 LYS A 23 19.273 -15.386 2.402 1.00 33.23 H new ATOM 0 HG3 LYS A 23 17.871 -16.201 3.065 1.00 33.23 H new ATOM 0 HD2 LYS A 23 19.579 -17.731 3.519 1.00 41.41 H new ATOM 0 HD3 LYS A 23 18.908 -18.370 2.031 1.00 41.41 H new ATOM 0 HE2 LYS A 23 21.125 -16.358 1.796 1.00 31.43 H new ATOM 0 HE3 LYS A 23 21.548 -17.961 2.366 1.00 31.43 H new ATOM 0 HZ1 LYS A 23 21.523 -18.633 0.272 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 19.857 -18.319 0.184 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 20.972 -17.119 -0.265 1.00 23.23 H new ATOM 336 N CYS A 24 19.183 -13.195 0.648 1.00 63.23 N ATOM 337 CA CYS A 24 20.239 -12.348 0.108 1.00 2.45 C ATOM 338 C CYS A 24 21.612 -12.825 0.575 1.00 24.42 C ATOM 339 O CYS A 24 21.998 -12.608 1.723 1.00 51.04 O ATOM 340 CB CYS A 24 20.022 -10.894 0.531 1.00 55.41 C ATOM 341 SG CYS A 24 20.894 -9.678 -0.509 1.00 21.31 S ATOM 0 H CYS A 24 19.051 -13.114 1.656 1.00 63.23 H new ATOM 0 HA CYS A 24 20.201 -12.413 -0.979 1.00 2.45 H new ATOM 0 HB2 CYS A 24 18.954 -10.676 0.508 1.00 55.41 H new ATOM 0 HB3 CYS A 24 20.350 -10.774 1.564 1.00 55.41 H new ATOM 346 N SER A 25 22.344 -13.475 -0.324 1.00 31.33 N ATOM 347 CA SER A 25 23.671 -13.985 -0.004 1.00 72.03 C ATOM 348 C SER A 25 24.744 -12.948 -0.324 1.00 5.10 C ATOM 349 O SER A 25 24.719 -12.319 -1.382 1.00 73.33 O ATOM 350 CB SER A 25 23.945 -15.275 -0.780 1.00 0.41 C ATOM 351 OG SER A 25 23.917 -16.402 0.079 1.00 20.10 O ATOM 0 H SER A 25 22.040 -13.661 -1.280 1.00 31.33 H new ATOM 0 HA SER A 25 23.704 -14.198 1.065 1.00 72.03 H new ATOM 0 HB2 SER A 25 23.200 -15.395 -1.567 1.00 0.41 H new ATOM 0 HB3 SER A 25 24.917 -15.210 -1.268 1.00 0.41 H new ATOM 0 HG SER A 25 24.093 -17.214 -0.441 1.00 20.10 H new ATOM 357 N SER A 26 25.686 -12.777 0.599 1.00 23.20 N ATOM 358 CA SER A 26 26.766 -11.813 0.417 1.00 12.01 C ATOM 359 C SER A 26 27.721 -12.268 -0.683 1.00 50.22 C ATOM 360 O SER A 26 28.450 -11.461 -1.261 1.00 13.35 O ATOM 361 CB SER A 26 27.533 -11.625 1.728 1.00 21.41 C ATOM 362 OG SER A 26 28.569 -12.584 1.855 1.00 74.42 O ATOM 0 H SER A 26 25.723 -13.292 1.479 1.00 23.20 H new ATOM 0 HA SER A 26 26.326 -10.861 0.120 1.00 12.01 H new ATOM 0 HB2 SER A 26 27.956 -10.621 1.765 1.00 21.41 H new ATOM 0 HB3 SER A 26 26.847 -11.713 2.570 1.00 21.41 H new ATOM 0 HG SER A 26 29.045 -12.441 2.700 1.00 74.42 H new ATOM 368 N LYS A 27 27.709 -13.566 -0.969 1.00 53.10 N ATOM 369 CA LYS A 27 28.571 -14.129 -2.000 1.00 72.13 C ATOM 370 C LYS A 27 28.424 -13.363 -3.310 1.00 61.11 C ATOM 371 O LYS A 27 29.388 -12.783 -3.813 1.00 23.34 O ATOM 372 CB LYS A 27 28.239 -15.607 -2.220 1.00 21.54 C ATOM 373 CG LYS A 27 29.380 -16.404 -2.827 1.00 55.42 C ATOM 374 CD LYS A 27 29.260 -17.884 -2.504 1.00 31.24 C ATOM 375 CE LYS A 27 28.052 -18.507 -3.187 1.00 22.55 C ATOM 376 NZ LYS A 27 26.824 -18.400 -2.350 1.00 0.24 N1+ ATOM 0 H LYS A 27 27.111 -14.247 -0.501 1.00 53.10 H new ATOM 0 HA LYS A 27 29.604 -14.041 -1.663 1.00 72.13 H new ATOM 0 HB2 LYS A 27 27.962 -16.054 -1.265 1.00 21.54 H new ATOM 0 HB3 LYS A 27 27.368 -15.682 -2.871 1.00 21.54 H new ATOM 0 HG2 LYS A 27 29.387 -16.266 -3.908 1.00 55.42 H new ATOM 0 HG3 LYS A 27 30.330 -16.025 -2.451 1.00 55.42 H new ATOM 0 HD2 LYS A 27 30.166 -18.401 -2.821 1.00 31.24 H new ATOM 0 HD3 LYS A 27 29.178 -18.017 -1.425 1.00 31.24 H new ATOM 0 HE2 LYS A 27 27.883 -18.015 -4.145 1.00 22.55 H new ATOM 0 HE3 LYS A 27 28.256 -19.556 -3.400 1.00 22.55 H new ATOM 0 HZ1 LYS A 27 26.236 -19.247 -2.486 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 27.092 -18.322 -1.348 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 26.285 -17.556 -2.631 1.00 0.24 H new ATOM 390 N ASP A 28 27.214 -13.365 -3.859 1.00 21.34 N ATOM 391 CA ASP A 28 26.941 -12.667 -5.110 1.00 70.10 C ATOM 392 C ASP A 28 26.256 -11.329 -4.848 1.00 12.41 C ATOM 393 O ASP A 28 26.174 -10.478 -5.735 1.00 75.54 O ATOM 394 CB ASP A 28 26.067 -13.532 -6.020 1.00 63.45 C ATOM 395 CG ASP A 28 26.886 -14.346 -7.004 1.00 65.25 C ATOM 396 OD1 ASP A 28 26.762 -15.589 -6.992 1.00 44.12 O ATOM 397 OD2 ASP A 28 27.648 -13.740 -7.786 1.00 40.51 O1- ATOM 0 H ASP A 28 26.407 -13.842 -3.457 1.00 21.34 H new ATOM 0 HA ASP A 28 27.892 -12.476 -5.606 1.00 70.10 H new ATOM 0 HB2 ASP A 28 25.465 -14.204 -5.409 1.00 63.45 H new ATOM 0 HB3 ASP A 28 25.375 -12.893 -6.568 1.00 63.45 H new ATOM 402 N LEU A 29 25.764 -11.152 -3.627 1.00 23.51 N ATOM 403 CA LEU A 29 25.085 -9.917 -3.248 1.00 34.44 C ATOM 404 C LEU A 29 23.808 -9.727 -4.060 1.00 22.52 C ATOM 405 O LEU A 29 23.523 -8.630 -4.540 1.00 72.13 O ATOM 406 CB LEU A 29 26.014 -8.718 -3.449 1.00 24.32 C ATOM 407 CG LEU A 29 27.428 -8.865 -2.889 1.00 53.41 C ATOM 408 CD1 LEU A 29 28.385 -7.923 -3.604 1.00 70.11 C ATOM 409 CD2 LEU A 29 27.439 -8.602 -1.390 1.00 33.24 C ATOM 0 H LEU A 29 25.822 -11.847 -2.883 1.00 23.51 H new ATOM 0 HA LEU A 29 24.817 -9.988 -2.194 1.00 34.44 H new ATOM 0 HB2 LEU A 29 26.087 -8.515 -4.517 1.00 24.32 H new ATOM 0 HB3 LEU A 29 25.552 -7.844 -2.990 1.00 24.32 H new ATOM 0 HG LEU A 29 27.761 -9.889 -3.060 1.00 53.41 H new ATOM 0 HD11 LEU A 29 29.387 -8.041 -3.192 1.00 70.11 H new ATOM 0 HD12 LEU A 29 28.400 -8.158 -4.668 1.00 70.11 H new ATOM 0 HD13 LEU A 29 28.055 -6.894 -3.464 1.00 70.11 H new ATOM 0 HD21 LEU A 29 28.454 -8.711 -1.009 1.00 33.24 H new ATOM 0 HD22 LEU A 29 27.085 -7.589 -1.196 1.00 33.24 H new ATOM 0 HD23 LEU A 29 26.785 -9.317 -0.890 1.00 33.24 H new ATOM 421 N TRP A 30 23.042 -10.802 -4.208 1.00 11.11 N ATOM 422 CA TRP A 30 21.793 -10.753 -4.961 1.00 2.03 C ATOM 423 C TRP A 30 20.693 -11.527 -4.241 1.00 15.11 C ATOM 424 O TRP A 30 20.881 -11.990 -3.116 1.00 12.24 O ATOM 425 CB TRP A 30 21.998 -11.322 -6.367 1.00 73.34 C ATOM 426 CG TRP A 30 22.496 -12.736 -6.368 1.00 14.20 C ATOM 427 CD1 TRP A 30 22.635 -13.558 -5.286 1.00 31.43 C ATOM 428 CD2 TRP A 30 22.924 -13.492 -7.505 1.00 70.45 C ATOM 429 NE1 TRP A 30 23.122 -14.779 -5.682 1.00 5.31 N ATOM 430 CE2 TRP A 30 23.306 -14.765 -7.039 1.00 34.12 C ATOM 431 CE3 TRP A 30 23.017 -13.220 -8.873 1.00 24.53 C ATOM 432 CZ2 TRP A 30 23.776 -15.760 -7.893 1.00 22.35 C ATOM 433 CZ3 TRP A 30 23.485 -14.208 -9.719 1.00 34.14 C ATOM 434 CH2 TRP A 30 23.859 -15.465 -9.227 1.00 3.11 C ATOM 0 H TRP A 30 23.263 -11.718 -3.817 1.00 11.11 H new ATOM 0 HA TRP A 30 21.486 -9.710 -5.040 1.00 2.03 H new ATOM 0 HB2 TRP A 30 21.055 -11.276 -6.911 1.00 73.34 H new ATOM 0 HB3 TRP A 30 22.708 -10.694 -6.906 1.00 73.34 H new ATOM 0 HD1 TRP A 30 22.397 -13.287 -4.268 1.00 31.43 H new ATOM 0 HE1 TRP A 30 23.315 -15.568 -5.066 1.00 5.31 H new ATOM 0 HE3 TRP A 30 22.728 -12.255 -9.262 1.00 24.53 H new ATOM 0 HZ2 TRP A 30 24.065 -16.730 -7.516 1.00 22.35 H new ATOM 0 HZ3 TRP A 30 23.564 -14.007 -10.777 1.00 34.14 H new ATOM 0 HH2 TRP A 30 24.220 -16.216 -9.914 1.00 3.11 H new ATOM 445 N CYS A 31 19.546 -11.662 -4.897 1.00 13.10 N ATOM 446 CA CYS A 31 18.416 -12.379 -4.321 1.00 53.23 C ATOM 447 C CYS A 31 18.350 -13.809 -4.850 1.00 60.33 C ATOM 448 O CYS A 31 18.550 -14.052 -6.040 1.00 73.22 O ATOM 449 CB CYS A 31 17.108 -11.648 -4.633 1.00 11.20 C ATOM 450 SG CYS A 31 17.171 -9.852 -4.332 1.00 42.54 S ATOM 0 H CYS A 31 19.375 -11.284 -5.829 1.00 13.10 H new ATOM 0 HA CYS A 31 18.556 -12.416 -3.241 1.00 53.23 H new ATOM 0 HB2 CYS A 31 16.847 -11.822 -5.677 1.00 11.20 H new ATOM 0 HB3 CYS A 31 16.310 -12.079 -4.029 1.00 11.20 H new ATOM 455 N LYS A 32 18.070 -14.752 -3.957 1.00 4.22 N ATOM 456 CA LYS A 32 17.976 -16.158 -4.333 1.00 23.14 C ATOM 457 C LYS A 32 16.786 -16.826 -3.649 1.00 33.41 C ATOM 458 O LYS A 32 16.536 -16.607 -2.464 1.00 61.31 O ATOM 459 CB LYS A 32 19.267 -16.892 -3.964 1.00 74.12 C ATOM 460 CG LYS A 32 20.505 -16.313 -4.625 1.00 1.31 C ATOM 461 CD LYS A 32 21.548 -17.385 -4.893 1.00 70.04 C ATOM 462 CE LYS A 32 22.401 -17.652 -3.662 1.00 65.31 C ATOM 463 NZ LYS A 32 21.732 -18.588 -2.715 1.00 5.14 N1+ ATOM 0 H LYS A 32 17.904 -14.568 -2.967 1.00 4.22 H new ATOM 0 HA LYS A 32 17.830 -16.211 -5.412 1.00 23.14 H new ATOM 0 HB2 LYS A 32 19.395 -16.862 -2.882 1.00 74.12 H new ATOM 0 HB3 LYS A 32 19.172 -17.941 -4.245 1.00 74.12 H new ATOM 0 HG2 LYS A 32 20.227 -15.833 -5.563 1.00 1.31 H new ATOM 0 HG3 LYS A 32 20.932 -15.540 -3.986 1.00 1.31 H new ATOM 0 HD2 LYS A 32 21.054 -18.306 -5.201 1.00 70.04 H new ATOM 0 HD3 LYS A 32 22.187 -17.074 -5.719 1.00 70.04 H new ATOM 0 HE2 LYS A 32 23.360 -18.070 -3.968 1.00 65.31 H new ATOM 0 HE3 LYS A 32 22.611 -16.710 -3.154 1.00 65.31 H new ATOM 0 HZ1 LYS A 32 22.442 -19.008 -2.082 1.00 5.14 H new ATOM 0 HZ2 LYS A 32 21.030 -18.068 -2.151 1.00 5.14 H new ATOM 0 HZ3 LYS A 32 21.256 -19.342 -3.250 1.00 5.14 H new ATOM 477 N TYR A 33 16.058 -17.641 -4.404 1.00 10.33 N ATOM 478 CA TYR A 33 14.894 -18.339 -3.872 1.00 32.45 C ATOM 479 C TYR A 33 15.316 -19.444 -2.907 1.00 51.00 C ATOM 480 O TYR A 33 16.220 -20.227 -3.199 1.00 43.42 O ATOM 481 CB TYR A 33 14.063 -18.931 -5.011 1.00 71.11 C ATOM 482 CG TYR A 33 14.707 -20.129 -5.671 1.00 54.30 C ATOM 483 CD1 TYR A 33 15.620 -19.970 -6.706 1.00 20.23 C ATOM 484 CD2 TYR A 33 14.404 -21.421 -5.258 1.00 4.32 C ATOM 485 CE1 TYR A 33 16.210 -21.063 -7.313 1.00 71.35 C ATOM 486 CE2 TYR A 33 14.990 -22.519 -5.857 1.00 14.11 C ATOM 487 CZ TYR A 33 15.892 -22.335 -6.885 1.00 34.23 C ATOM 488 OH TYR A 33 16.479 -23.425 -7.484 1.00 3.31 O ATOM 0 H TYR A 33 16.253 -17.834 -5.386 1.00 10.33 H new ATOM 0 HA TYR A 33 14.287 -17.617 -3.326 1.00 32.45 H new ATOM 0 HB2 TYR A 33 13.086 -19.221 -4.624 1.00 71.11 H new ATOM 0 HB3 TYR A 33 13.892 -18.161 -5.763 1.00 71.11 H new ATOM 0 HD1 TYR A 33 15.873 -18.975 -7.042 1.00 20.23 H new ATOM 0 HD2 TYR A 33 13.698 -21.569 -4.454 1.00 4.32 H new ATOM 0 HE1 TYR A 33 16.916 -20.922 -8.118 1.00 71.35 H new ATOM 0 HE2 TYR A 33 14.744 -23.516 -5.523 1.00 14.11 H new ATOM 0 HH TYR A 33 16.148 -24.247 -7.065 1.00 3.31 H new ATOM 498 N LYS A 34 14.654 -19.500 -1.757 1.00 1.23 N ATOM 499 CA LYS A 34 14.957 -20.508 -0.748 1.00 21.24 C ATOM 500 C LYS A 34 13.782 -21.463 -0.564 1.00 3.31 C ATOM 501 O LYS A 34 12.635 -21.034 -0.431 1.00 45.23 O ATOM 502 CB LYS A 34 15.297 -19.839 0.586 1.00 54.43 C ATOM 503 CG LYS A 34 16.779 -19.861 0.916 1.00 51.52 C ATOM 504 CD LYS A 34 17.276 -21.277 1.153 1.00 41.51 C ATOM 505 CE LYS A 34 18.794 -21.329 1.231 1.00 24.22 C ATOM 506 NZ LYS A 34 19.422 -21.257 -0.117 1.00 11.31 N1+ ATOM 0 H LYS A 34 13.904 -18.859 -1.500 1.00 1.23 H new ATOM 0 HA LYS A 34 15.819 -21.081 -1.090 1.00 21.24 H new ATOM 0 HB2 LYS A 34 14.954 -18.805 0.562 1.00 54.43 H new ATOM 0 HB3 LYS A 34 14.748 -20.339 1.384 1.00 54.43 H new ATOM 0 HG2 LYS A 34 17.341 -19.409 0.099 1.00 51.52 H new ATOM 0 HG3 LYS A 34 16.964 -19.256 1.804 1.00 51.52 H new ATOM 0 HD2 LYS A 34 16.850 -21.663 2.079 1.00 41.51 H new ATOM 0 HD3 LYS A 34 16.930 -21.925 0.348 1.00 41.51 H new ATOM 0 HE2 LYS A 34 19.155 -20.503 1.844 1.00 24.22 H new ATOM 0 HE3 LYS A 34 19.101 -22.251 1.726 1.00 24.22 H new ATOM 0 HZ1 LYS A 34 20.455 -21.330 -0.023 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 19.072 -22.040 -0.705 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 19.178 -20.351 -0.566 1.00 11.31 H new