USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 219 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 Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.0658 X(o=-0.066,f=-0.22) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 60:sc= -1.52! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.197 K(o=-0.2,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 -9.063 6.449 -3.563 1.00 0.00 N ATOM 17 CA CYS A 2 -7.846 6.208 -2.735 1.00 0.00 C ATOM 18 C CYS A 2 -8.033 4.943 -1.891 1.00 0.00 C ATOM 19 O CYS A 2 -9.104 4.370 -1.838 1.00 0.00 O ATOM 20 CB CYS A 2 -7.713 7.482 -1.875 1.00 0.00 C ATOM 21 SG CYS A 2 -7.208 7.104 -0.174 1.00 0.00 S ATOM 0 HA CYS A 2 -6.943 6.037 -3.321 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.983 8.152 -2.330 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.666 8.011 -1.861 1.00 0.00 H new ATOM 26 N VAL A 3 -6.994 4.507 -1.238 1.00 0.00 N ATOM 27 CA VAL A 3 -7.094 3.283 -0.401 1.00 0.00 C ATOM 28 C VAL A 3 -6.271 3.456 0.878 1.00 0.00 C ATOM 29 O VAL A 3 -5.466 4.361 0.988 1.00 0.00 O ATOM 30 CB VAL A 3 -6.514 2.176 -1.277 1.00 0.00 C ATOM 31 CG1 VAL A 3 -6.721 0.821 -0.598 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.225 2.181 -2.633 1.00 0.00 C ATOM 0 H VAL A 3 -6.075 4.949 -1.249 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.115 3.064 -0.088 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.447 2.347 -1.421 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.306 0.032 -1.226 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.218 0.818 0.369 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.787 0.646 -0.453 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.814 1.392 -3.262 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.291 2.009 -2.485 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.077 3.146 -3.118 1.00 0.00 H new ATOM 42 N ARG A 4 -6.469 2.598 1.843 1.00 0.00 N ATOM 43 CA ARG A 4 -5.707 2.719 3.120 1.00 0.00 C ATOM 44 C ARG A 4 -4.655 1.610 3.237 1.00 0.00 C ATOM 45 O ARG A 4 -4.354 0.917 2.286 1.00 0.00 O ATOM 46 CB ARG A 4 -6.758 2.575 4.220 1.00 0.00 C ATOM 47 CG ARG A 4 -7.350 1.164 4.184 1.00 0.00 C ATOM 48 CD ARG A 4 -8.724 1.205 3.507 1.00 0.00 C ATOM 49 NE ARG A 4 -8.760 -0.001 2.636 1.00 0.00 N ATOM 50 CZ ARG A 4 -9.792 -0.801 2.670 1.00 0.00 C ATOM 51 NH1 ARG A 4 -10.903 -0.457 2.082 1.00 0.00 N ATOM 52 NH2 ARG A 4 -9.710 -1.945 3.293 1.00 0.00 N ATOM 0 H ARG A 4 -7.126 1.818 1.802 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.168 3.664 3.183 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.308 2.767 5.194 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.547 3.315 4.082 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.685 0.493 3.641 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.443 0.771 5.196 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.528 1.184 4.243 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.850 2.117 2.924 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.979 -0.203 2.012 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.967 0.437 1.595 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.709 -1.082 2.109 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.840 -2.214 3.753 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.516 -2.570 3.320 1.00 0.00 H new ATOM 66 N PHE A 5 -4.090 1.454 4.404 1.00 0.00 N ATOM 67 CA PHE A 5 -3.049 0.410 4.611 1.00 0.00 C ATOM 68 C PHE A 5 -3.483 -0.931 4.011 1.00 0.00 C ATOM 69 O PHE A 5 -4.596 -1.377 4.202 1.00 0.00 O ATOM 70 CB PHE A 5 -2.914 0.291 6.131 1.00 0.00 C ATOM 71 CG PHE A 5 -1.454 0.167 6.496 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.607 -0.640 5.730 1.00 0.00 C ATOM 73 CD2 PHE A 5 -0.948 0.863 7.600 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.745 -0.752 6.064 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.406 0.753 7.935 1.00 0.00 C ATOM 76 CZ PHE A 5 1.253 -0.056 7.166 1.00 0.00 C ATOM 0 H PHE A 5 -4.308 2.011 5.230 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.110 0.675 4.125 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.348 1.165 6.615 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.465 -0.579 6.489 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.999 -1.177 4.879 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.602 1.485 8.193 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.398 -1.376 5.471 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.798 1.291 8.785 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.298 -0.142 7.424 1.00 0.00 H new ATOM 86 N TRP A 6 -2.600 -1.580 3.298 1.00 0.00 N ATOM 87 CA TRP A 6 -2.945 -2.900 2.697 1.00 0.00 C ATOM 88 C TRP A 6 -4.191 -2.785 1.826 1.00 0.00 C ATOM 89 O TRP A 6 -5.297 -3.071 2.244 1.00 0.00 O ATOM 90 CB TRP A 6 -3.185 -3.825 3.888 1.00 0.00 C ATOM 91 CG TRP A 6 -2.075 -3.656 4.874 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.204 -3.120 6.108 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.667 -4.003 4.724 1.00 0.00 C ATOM 94 NE1 TRP A 6 -0.966 -3.118 6.726 1.00 0.00 N ATOM 95 CE2 TRP A 6 0.013 -3.653 5.914 1.00 0.00 C ATOM 96 CE3 TRP A 6 0.077 -4.582 3.683 1.00 0.00 C ATOM 97 CZ2 TRP A 6 1.383 -3.870 6.065 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.455 -4.804 3.830 1.00 0.00 C ATOM 99 CH2 TRP A 6 2.106 -4.448 5.019 1.00 0.00 C ATOM 0 H TRP A 6 -1.654 -1.251 3.106 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.156 -3.277 2.047 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.142 -3.593 4.356 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.236 -4.861 3.554 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.123 -2.753 6.541 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.798 -2.764 7.668 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.415 -4.859 2.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.880 -3.593 6.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.016 -5.251 3.023 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.167 -4.621 5.126 1.00 0.00 H new ATOM 110 N GLY A 7 -4.002 -2.380 0.608 1.00 0.00 N ATOM 111 CA GLY A 7 -5.139 -2.245 -0.336 1.00 0.00 C ATOM 112 C GLY A 7 -4.656 -2.630 -1.733 1.00 0.00 C ATOM 113 O GLY A 7 -3.744 -2.034 -2.268 1.00 0.00 O ATOM 0 H GLY A 7 -3.092 -2.132 0.219 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.964 -2.888 -0.030 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.514 -1.222 -0.333 1.00 0.00 H new ATOM 117 N LYS A 8 -5.254 -3.632 -2.316 1.00 0.00 N ATOM 118 CA LYS A 8 -4.832 -4.081 -3.676 1.00 0.00 C ATOM 119 C LYS A 8 -4.457 -2.878 -4.541 1.00 0.00 C ATOM 120 O LYS A 8 -5.248 -1.985 -4.768 1.00 0.00 O ATOM 121 CB LYS A 8 -6.055 -4.795 -4.252 1.00 0.00 C ATOM 122 CG LYS A 8 -5.600 -5.868 -5.241 1.00 0.00 C ATOM 123 CD LYS A 8 -6.000 -5.458 -6.660 1.00 0.00 C ATOM 124 CE LYS A 8 -4.776 -4.908 -7.396 1.00 0.00 C ATOM 125 NZ LYS A 8 -5.295 -3.787 -8.233 1.00 0.00 N ATOM 0 H LYS A 8 -6.022 -4.164 -1.907 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.957 -4.730 -3.643 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.636 -5.248 -3.449 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.706 -4.078 -4.751 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.520 -5.999 -5.180 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.052 -6.827 -4.987 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.406 -6.315 -7.197 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.786 -4.703 -6.624 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.019 -4.558 -6.694 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.309 -5.676 -8.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.511 -3.361 -8.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.009 -4.151 -8.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.728 -3.067 -7.620 1.00 0.00 H new ATOM 139 N CYS A 9 -3.237 -2.844 -5.003 1.00 0.00 N ATOM 140 CA CYS A 9 -2.779 -1.695 -5.832 1.00 0.00 C ATOM 141 C CYS A 9 -1.733 -2.171 -6.847 1.00 0.00 C ATOM 142 O CYS A 9 -1.073 -3.172 -6.653 1.00 0.00 O ATOM 143 CB CYS A 9 -2.170 -0.724 -4.810 1.00 0.00 C ATOM 144 SG CYS A 9 -0.970 0.374 -5.612 1.00 0.00 S ATOM 0 H CYS A 9 -2.535 -3.566 -4.841 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.577 -1.230 -6.411 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.960 -0.133 -4.347 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.682 -1.285 -4.013 1.00 0.00 H new ATOM 202 N ASP A 14 -2.922 3.685 -6.711 1.00 0.00 N ATOM 203 CA ASP A 14 -4.317 3.214 -6.463 1.00 0.00 C ATOM 204 C ASP A 14 -4.803 3.694 -5.095 1.00 0.00 C ATOM 205 O ASP A 14 -5.952 4.055 -4.923 1.00 0.00 O ATOM 206 CB ASP A 14 -4.228 1.688 -6.494 1.00 0.00 C ATOM 207 CG ASP A 14 -5.007 1.155 -7.698 1.00 0.00 C ATOM 208 OD1 ASP A 14 -5.098 1.869 -8.682 1.00 0.00 O ATOM 209 OD2 ASP A 14 -5.498 0.040 -7.614 1.00 0.00 O ATOM 0 HA ASP A 14 -5.020 3.598 -7.202 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.186 1.375 -6.555 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.633 1.271 -5.572 1.00 0.00 H new ATOM 215 N CYS A 15 -3.940 3.700 -4.119 1.00 0.00 N ATOM 216 CA CYS A 15 -4.351 4.154 -2.758 1.00 0.00 C ATOM 217 C CYS A 15 -4.155 5.664 -2.624 1.00 0.00 C ATOM 218 O CYS A 15 -4.037 6.377 -3.600 1.00 0.00 O ATOM 219 CB CYS A 15 -3.421 3.409 -1.800 1.00 0.00 C ATOM 220 SG CYS A 15 -1.724 3.983 -2.048 1.00 0.00 S ATOM 0 H CYS A 15 -2.966 3.410 -4.203 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.402 3.950 -2.553 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.728 3.582 -0.769 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.483 2.335 -1.976 1.00 0.00 H new ATOM 225 N CYS A 16 -4.121 6.154 -1.416 1.00 0.00 N ATOM 226 CA CYS A 16 -3.933 7.621 -1.214 1.00 0.00 C ATOM 227 C CYS A 16 -2.464 8.002 -1.431 1.00 0.00 C ATOM 228 O CYS A 16 -1.586 7.170 -1.314 1.00 0.00 O ATOM 229 CB CYS A 16 -4.323 7.875 0.242 1.00 0.00 C ATOM 230 SG CYS A 16 -5.968 8.619 0.312 1.00 0.00 S ATOM 0 H CYS A 16 -4.215 5.605 -0.561 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.529 8.208 -1.912 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.313 6.939 0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.595 8.535 0.714 1.00 0.00 H new ATOM 235 N PRO A 17 -2.242 9.258 -1.743 1.00 0.00 N ATOM 236 CA PRO A 17 -0.867 9.760 -1.978 1.00 0.00 C ATOM 237 C PRO A 17 -0.014 9.634 -0.716 1.00 0.00 C ATOM 238 O PRO A 17 1.180 9.858 -0.739 1.00 0.00 O ATOM 239 CB PRO A 17 -1.100 11.237 -2.315 1.00 0.00 C ATOM 240 CG PRO A 17 -2.613 11.524 -2.267 1.00 0.00 C ATOM 241 CD PRO A 17 -3.349 10.235 -1.873 1.00 0.00 C ATOM 0 HA PRO A 17 -0.337 9.209 -2.755 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.572 11.874 -1.605 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.704 11.466 -3.304 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.825 12.314 -1.547 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.961 11.876 -3.238 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.899 10.351 -0.939 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.070 9.932 -2.632 1.00 0.00 H new ATOM 249 N HIS A 18 -0.617 9.301 0.389 1.00 0.00 N ATOM 250 CA HIS A 18 0.166 9.190 1.648 1.00 0.00 C ATOM 251 C HIS A 18 0.683 7.765 1.842 1.00 0.00 C ATOM 252 O HIS A 18 1.247 7.434 2.867 1.00 0.00 O ATOM 253 CB HIS A 18 -0.822 9.566 2.740 1.00 0.00 C ATOM 254 CG HIS A 18 -0.326 10.797 3.440 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.192 10.868 4.817 1.00 0.00 N ATOM 256 CD2 HIS A 18 0.074 12.018 2.959 1.00 0.00 C ATOM 257 CE1 HIS A 18 0.274 12.096 5.115 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.454 12.838 4.020 1.00 0.00 N ATOM 0 H HIS A 18 -1.614 9.102 0.475 1.00 0.00 H new ATOM 0 HA HIS A 18 1.047 9.832 1.649 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.807 9.747 2.311 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.930 8.746 3.450 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.092 12.301 1.917 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.477 12.439 6.119 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.796 13.798 3.970 1.00 0.00 H new ATOM 267 N LEU A 19 0.495 6.919 0.869 1.00 0.00 N ATOM 268 CA LEU A 19 0.980 5.515 1.001 1.00 0.00 C ATOM 269 C LEU A 19 1.789 5.114 -0.234 1.00 0.00 C ATOM 270 O LEU A 19 1.968 5.890 -1.150 1.00 0.00 O ATOM 271 CB LEU A 19 -0.287 4.666 1.104 1.00 0.00 C ATOM 272 CG LEU A 19 -1.174 5.201 2.231 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.322 6.013 1.631 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.743 4.025 3.032 1.00 0.00 C ATOM 0 H LEU A 19 0.028 7.137 -0.011 1.00 0.00 H new ATOM 0 HA LEU A 19 1.632 5.386 1.865 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.830 4.688 0.159 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.025 3.626 1.297 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.584 5.838 2.890 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.955 6.395 2.432 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.917 6.848 1.059 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.914 5.376 0.974 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.375 4.404 3.835 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.335 3.389 2.374 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.924 3.445 3.458 1.00 0.00 H new ATOM 286 N ALA A 20 2.274 3.905 -0.263 1.00 0.00 N ATOM 287 CA ALA A 20 3.070 3.447 -1.438 1.00 0.00 C ATOM 288 C ALA A 20 2.612 2.050 -1.860 1.00 0.00 C ATOM 289 O ALA A 20 2.118 1.282 -1.059 1.00 0.00 O ATOM 290 CB ALA A 20 4.518 3.416 -0.951 1.00 0.00 C ATOM 0 H ALA A 20 2.154 3.212 0.476 1.00 0.00 H new ATOM 0 HA ALA A 20 2.951 4.099 -2.303 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.168 3.087 -1.762 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.815 4.414 -0.630 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.605 2.724 -0.113 1.00 0.00 H new ATOM 296 N CYS A 21 2.767 1.715 -3.109 1.00 0.00 N ATOM 297 CA CYS A 21 2.335 0.368 -3.574 1.00 0.00 C ATOM 298 C CYS A 21 3.472 -0.642 -3.398 1.00 0.00 C ATOM 299 O CYS A 21 4.407 -0.681 -4.172 1.00 0.00 O ATOM 300 CB CYS A 21 1.999 0.554 -5.053 1.00 0.00 C ATOM 301 SG CYS A 21 0.759 -0.666 -5.553 1.00 0.00 S ATOM 0 H CYS A 21 3.173 2.314 -3.828 1.00 0.00 H new ATOM 0 HA CYS A 21 1.485 -0.015 -3.009 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.622 1.562 -5.227 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.899 0.441 -5.658 1.00 0.00 H new ATOM 306 N LYS A 22 3.398 -1.454 -2.381 1.00 0.00 N ATOM 307 CA LYS A 22 4.471 -2.463 -2.147 1.00 0.00 C ATOM 308 C LYS A 22 4.148 -3.281 -0.894 1.00 0.00 C ATOM 309 O LYS A 22 3.985 -2.745 0.183 1.00 0.00 O ATOM 310 CB LYS A 22 5.744 -1.643 -1.937 1.00 0.00 C ATOM 311 CG LYS A 22 5.459 -0.499 -0.963 1.00 0.00 C ATOM 312 CD LYS A 22 6.632 -0.351 0.007 1.00 0.00 C ATOM 313 CE LYS A 22 7.847 0.201 -0.743 1.00 0.00 C ATOM 314 NZ LYS A 22 7.919 1.638 -0.356 1.00 0.00 N ATOM 0 H LYS A 22 2.639 -1.463 -1.699 1.00 0.00 H new ATOM 0 HA LYS A 22 4.572 -3.166 -2.974 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.538 -2.279 -1.546 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.094 -1.245 -2.889 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.307 0.431 -1.512 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.540 -0.697 -0.411 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.360 0.318 0.824 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.874 -1.316 0.452 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.758 -0.329 -0.464 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.730 0.088 -1.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.729 2.085 -0.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.042 2.119 -0.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.037 1.715 0.674 1.00 0.00 H new ATOM 328 N SER A 23 4.044 -4.575 -1.025 1.00 0.00 N ATOM 329 CA SER A 23 3.721 -5.409 0.163 1.00 0.00 C ATOM 330 C SER A 23 4.632 -6.640 0.225 1.00 0.00 C ATOM 331 O SER A 23 5.386 -6.919 -0.685 1.00 0.00 O ATOM 332 CB SER A 23 2.269 -5.834 -0.035 1.00 0.00 C ATOM 333 OG SER A 23 1.937 -5.736 -1.415 1.00 0.00 O ATOM 0 H SER A 23 4.168 -5.087 -1.898 1.00 0.00 H new ATOM 0 HA SER A 23 3.868 -4.863 1.095 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.126 -6.857 0.314 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.608 -5.200 0.556 1.00 0.00 H new ATOM 0 HG SER A 23 2.526 -6.321 -1.936 1.00 0.00 H new ATOM 339 N LYS A 24 4.551 -7.379 1.296 1.00 0.00 N ATOM 340 CA LYS A 24 5.388 -8.604 1.434 1.00 0.00 C ATOM 341 C LYS A 24 4.503 -9.748 1.929 1.00 0.00 C ATOM 342 O LYS A 24 4.893 -10.545 2.756 1.00 0.00 O ATOM 343 CB LYS A 24 6.457 -8.253 2.478 1.00 0.00 C ATOM 344 CG LYS A 24 6.937 -6.815 2.261 1.00 0.00 C ATOM 345 CD LYS A 24 8.307 -6.624 2.917 1.00 0.00 C ATOM 346 CE LYS A 24 8.489 -5.151 3.295 1.00 0.00 C ATOM 347 NZ LYS A 24 9.950 -4.894 3.165 1.00 0.00 N ATOM 0 H LYS A 24 3.937 -7.186 2.087 1.00 0.00 H new ATOM 0 HA LYS A 24 5.846 -8.916 0.495 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.048 -8.363 3.482 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.297 -8.943 2.399 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.001 -6.600 1.194 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.219 -6.114 2.686 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.388 -7.251 3.805 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.097 -6.936 2.233 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.914 -4.501 2.635 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.144 -4.959 4.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.151 -3.903 3.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.472 -5.522 3.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.249 -5.077 2.186 1.00 0.00 H new ATOM 361 N TRP A 25 3.303 -9.816 1.423 1.00 0.00 N ATOM 362 CA TRP A 25 2.358 -10.883 1.848 1.00 0.00 C ATOM 363 C TRP A 25 0.968 -10.620 1.238 1.00 0.00 C ATOM 364 O TRP A 25 0.439 -11.472 0.554 1.00 0.00 O ATOM 365 CB TRP A 25 2.345 -10.814 3.380 1.00 0.00 C ATOM 366 CG TRP A 25 1.068 -11.387 3.908 1.00 0.00 C ATOM 367 CD1 TRP A 25 0.331 -10.854 4.910 1.00 0.00 C ATOM 368 CD2 TRP A 25 0.372 -12.592 3.483 1.00 0.00 C ATOM 369 NE1 TRP A 25 -0.774 -11.657 5.126 1.00 0.00 N ATOM 370 CE2 TRP A 25 -0.794 -12.741 4.271 1.00 0.00 C ATOM 371 CE3 TRP A 25 0.635 -13.562 2.500 1.00 0.00 C ATOM 372 CZ2 TRP A 25 -1.667 -13.814 4.091 1.00 0.00 C ATOM 373 CZ3 TRP A 25 -0.242 -14.642 2.315 1.00 0.00 C ATOM 374 CH2 TRP A 25 -1.390 -14.769 3.110 1.00 0.00 C ATOM 0 H TRP A 25 2.934 -9.170 0.725 1.00 0.00 H new ATOM 0 HA TRP A 25 2.651 -11.877 1.510 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.195 -11.365 3.784 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.451 -9.779 3.706 1.00 0.00 H new ATOM 0 HD1 TRP A 25 0.567 -9.950 5.452 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -1.487 -11.471 5.831 1.00 0.00 H new ATOM 0 HE3 TRP A 25 1.517 -13.476 1.883 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -2.550 -13.906 4.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -0.031 -15.380 1.555 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -2.059 -15.604 2.964 1.00 0.00 H new ATOM 385 N PRO A 26 0.422 -9.443 1.471 1.00 0.00 N ATOM 386 CA PRO A 26 -0.901 -9.100 0.891 1.00 0.00 C ATOM 387 C PRO A 26 -0.864 -9.245 -0.635 1.00 0.00 C ATOM 388 O PRO A 26 -1.885 -9.295 -1.291 1.00 0.00 O ATOM 389 CB PRO A 26 -1.087 -7.639 1.310 1.00 0.00 C ATOM 390 CG PRO A 26 0.143 -7.198 2.125 1.00 0.00 C ATOM 391 CD PRO A 26 1.069 -8.406 2.313 1.00 0.00 C ATOM 0 HA PRO A 26 -1.713 -9.743 1.230 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.204 -7.006 0.431 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.994 -7.529 1.905 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.670 -6.395 1.609 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.167 -6.805 3.093 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.086 -8.193 1.984 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.130 -8.712 3.358 1.00 0.00 H new ATOM 399 N ARG A 27 0.315 -9.331 -1.198 1.00 0.00 N ATOM 400 CA ARG A 27 0.454 -9.495 -2.675 1.00 0.00 C ATOM 401 C ARG A 27 -0.039 -8.265 -3.441 1.00 0.00 C ATOM 402 O ARG A 27 -1.201 -8.144 -3.776 1.00 0.00 O ATOM 403 CB ARG A 27 -0.385 -10.726 -3.025 1.00 0.00 C ATOM 404 CG ARG A 27 0.548 -11.911 -3.268 1.00 0.00 C ATOM 405 CD ARG A 27 -0.258 -13.209 -3.255 1.00 0.00 C ATOM 406 NE ARG A 27 -0.976 -13.198 -1.949 1.00 0.00 N ATOM 407 CZ ARG A 27 -2.099 -13.851 -1.819 1.00 0.00 C ATOM 408 NH1 ARG A 27 -2.097 -15.154 -1.800 1.00 0.00 N ATOM 409 NH2 ARG A 27 -3.222 -13.196 -1.703 1.00 0.00 N ATOM 0 H ARG A 27 1.198 -9.294 -0.689 1.00 0.00 H new ATOM 0 HA ARG A 27 1.500 -9.613 -2.958 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.078 -10.952 -2.214 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.986 -10.532 -3.913 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.056 -11.796 -4.225 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.320 -11.943 -2.499 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.957 -13.249 -4.090 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.392 -14.079 -3.342 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.591 -12.681 -1.158 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.218 -15.664 -1.887 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.975 -15.664 -1.698 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.221 -12.176 -1.714 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.101 -13.704 -1.601 1.00 0.00 H new ATOM 423 N ASN A 28 0.860 -7.372 -3.752 1.00 0.00 N ATOM 424 CA ASN A 28 0.497 -6.155 -4.537 1.00 0.00 C ATOM 425 C ASN A 28 -0.599 -5.323 -3.859 1.00 0.00 C ATOM 426 O ASN A 28 -1.774 -5.507 -4.101 1.00 0.00 O ATOM 427 CB ASN A 28 0.003 -6.692 -5.880 1.00 0.00 C ATOM 428 CG ASN A 28 1.177 -7.313 -6.642 1.00 0.00 C ATOM 429 OD1 ASN A 28 2.272 -7.408 -6.123 1.00 0.00 O ATOM 430 ND2 ASN A 28 0.996 -7.742 -7.861 1.00 0.00 N ATOM 0 H ASN A 28 1.844 -7.434 -3.492 1.00 0.00 H new ATOM 0 HA ASN A 28 1.351 -5.484 -4.633 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.777 -7.437 -5.722 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.440 -5.886 -6.466 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.773 -8.156 -8.376 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.078 -7.663 -8.298 1.00 0.00 H new ATOM 437 N ILE A 29 -0.209 -4.376 -3.050 1.00 0.00 N ATOM 438 CA ILE A 29 -1.205 -3.481 -2.390 1.00 0.00 C ATOM 439 C ILE A 29 -0.525 -2.167 -2.022 1.00 0.00 C ATOM 440 O ILE A 29 0.610 -1.919 -2.380 1.00 0.00 O ATOM 441 CB ILE A 29 -1.694 -4.199 -1.138 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.542 -4.333 -0.137 1.00 0.00 C ATOM 443 CG2 ILE A 29 -2.210 -5.593 -1.508 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.363 -3.023 0.633 1.00 0.00 C ATOM 0 H ILE A 29 0.764 -4.182 -2.816 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.045 -3.260 -3.048 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.502 -3.621 -0.688 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.746 -5.148 0.558 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.379 -4.585 -0.662 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.558 -6.102 -0.610 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.034 -5.500 -2.215 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.405 -6.170 -1.963 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.458 -3.127 1.342 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.138 -2.218 -0.066 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.281 -2.790 1.172 1.00 0.00 H new ATOM 456 N CYS A 30 -1.206 -1.320 -1.314 1.00 0.00 N ATOM 457 CA CYS A 30 -0.605 -0.021 -0.928 1.00 0.00 C ATOM 458 C CYS A 30 -0.484 0.081 0.596 1.00 0.00 C ATOM 459 O CYS A 30 -1.471 0.146 1.301 1.00 0.00 O ATOM 460 CB CYS A 30 -1.583 1.014 -1.462 1.00 0.00 C ATOM 461 SG CYS A 30 -0.670 2.292 -2.365 1.00 0.00 S ATOM 0 H CYS A 30 -2.159 -1.472 -0.984 1.00 0.00 H new ATOM 0 HA CYS A 30 0.401 0.113 -1.326 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.311 0.538 -2.119 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.141 1.462 -0.640 1.00 0.00 H new ATOM 466 N VAL A 31 0.717 0.096 1.106 1.00 0.00 N ATOM 467 CA VAL A 31 0.893 0.193 2.584 1.00 0.00 C ATOM 468 C VAL A 31 1.212 1.629 2.997 1.00 0.00 C ATOM 469 O VAL A 31 1.963 2.327 2.345 1.00 0.00 O ATOM 470 CB VAL A 31 2.078 -0.711 2.919 1.00 0.00 C ATOM 471 CG1 VAL A 31 1.705 -2.166 2.647 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.278 -0.312 2.059 1.00 0.00 C ATOM 0 H VAL A 31 1.581 0.046 0.566 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.015 -0.104 3.109 1.00 0.00 H new ATOM 0 HB VAL A 31 2.336 -0.601 3.972 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.552 -2.810 2.887 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.851 -2.444 3.265 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.445 -2.285 1.595 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.125 -0.955 2.296 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.023 -0.421 1.005 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.542 0.726 2.262 1.00 0.00 H new ATOM 482 N TRP A 32 0.658 2.064 4.089 1.00 0.00 N ATOM 483 CA TRP A 32 0.932 3.443 4.572 1.00 0.00 C ATOM 484 C TRP A 32 2.449 3.682 4.614 1.00 0.00 C ATOM 485 O TRP A 32 3.212 2.813 4.988 1.00 0.00 O ATOM 486 CB TRP A 32 0.301 3.462 5.973 1.00 0.00 C ATOM 487 CG TRP A 32 1.167 4.199 6.949 1.00 0.00 C ATOM 488 CD1 TRP A 32 2.022 3.614 7.818 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.280 5.635 7.170 1.00 0.00 C ATOM 490 NE1 TRP A 32 2.647 4.596 8.561 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.225 5.859 8.198 1.00 0.00 C ATOM 492 CE3 TRP A 32 0.660 6.755 6.585 1.00 0.00 C ATOM 493 CZ2 TRP A 32 2.543 7.146 8.632 1.00 0.00 C ATOM 494 CZ3 TRP A 32 0.977 8.051 7.019 1.00 0.00 C ATOM 495 CH2 TRP A 32 1.918 8.248 8.041 1.00 0.00 C ATOM 0 H TRP A 32 0.022 1.520 4.673 1.00 0.00 H new ATOM 0 HA TRP A 32 0.526 4.230 3.936 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.681 3.934 5.926 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.147 2.440 6.319 1.00 0.00 H new ATOM 0 HD1 TRP A 32 2.189 2.551 7.915 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.337 4.411 9.289 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -0.065 6.616 5.797 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.268 7.290 9.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.494 8.903 6.563 1.00 0.00 H new ATOM 0 HH2 TRP A 32 2.159 9.248 8.370 1.00 0.00 H new ATOM 506 N ASP A 33 2.889 4.850 4.237 1.00 0.00 N ATOM 507 CA ASP A 33 4.351 5.137 4.264 1.00 0.00 C ATOM 508 C ASP A 33 4.735 5.795 5.591 1.00 0.00 C ATOM 509 O ASP A 33 3.988 6.577 6.143 1.00 0.00 O ATOM 510 CB ASP A 33 4.592 6.093 3.095 1.00 0.00 C ATOM 511 CG ASP A 33 5.331 5.363 1.971 1.00 0.00 C ATOM 512 OD1 ASP A 33 5.751 4.239 2.197 1.00 0.00 O ATOM 513 OD2 ASP A 33 5.463 5.940 0.904 1.00 0.00 O ATOM 0 H ASP A 33 2.301 5.617 3.912 1.00 0.00 H new ATOM 0 HA ASP A 33 4.952 4.232 4.175 1.00 0.00 H new ATOM 0 HB2 ASP A 33 3.641 6.479 2.727 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.176 6.951 3.429 1.00 0.00 H new