USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 162 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 6 LYS NZ :NH3+ 170:sc=-0.000581 (180deg=-0.093) USER MOD Single : A 10 LYS NZ :NH3+ 161:sc= -0.0287 (180deg=-0.227) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 0.330 10.184 3.725 1.00 0.00 N ATOM 58 CA VAL A 4 0.804 9.343 2.637 1.00 0.00 C ATOM 59 C VAL A 4 0.473 7.898 2.987 1.00 0.00 C ATOM 60 O VAL A 4 0.479 7.006 2.139 1.00 0.00 O ATOM 61 CB VAL A 4 2.322 9.487 2.414 1.00 0.00 C ATOM 62 CG1 VAL A 4 2.743 8.788 1.130 1.00 0.00 C ATOM 63 CG2 VAL A 4 2.720 10.955 2.386 1.00 0.00 C ATOM 0 HA VAL A 4 0.314 9.650 1.713 1.00 0.00 H new ATOM 0 HB VAL A 4 2.840 9.009 3.246 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.818 8.901 0.990 1.00 0.00 H new ATOM 0 HG12 VAL A 4 2.495 7.729 1.194 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.218 9.233 0.285 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.795 11.037 2.228 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.194 11.459 1.575 1.00 0.00 H new ATOM 0 HG23 VAL A 4 2.456 11.422 3.335 1.00 0.00 H new ATOM 73 N PHE A 5 0.160 7.706 4.271 1.00 0.00 N ATOM 74 CA PHE A 5 -0.214 6.421 4.828 1.00 0.00 C ATOM 75 C PHE A 5 -1.178 5.675 3.921 1.00 0.00 C ATOM 76 O PHE A 5 -1.207 4.445 3.893 1.00 0.00 O ATOM 77 CB PHE A 5 -0.849 6.663 6.200 1.00 0.00 C ATOM 78 CG PHE A 5 -1.091 5.407 6.988 1.00 0.00 C ATOM 79 CD1 PHE A 5 -0.061 4.510 7.221 1.00 0.00 C ATOM 80 CD2 PHE A 5 -2.348 5.125 7.497 1.00 0.00 C ATOM 81 CE1 PHE A 5 -0.280 3.355 7.947 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.574 3.971 8.223 1.00 0.00 C ATOM 83 CZ PHE A 5 -1.539 3.085 8.448 1.00 0.00 C ATOM 0 H PHE A 5 0.162 8.459 4.959 1.00 0.00 H new ATOM 0 HA PHE A 5 0.676 5.799 4.924 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.202 7.324 6.777 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.797 7.184 6.064 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.925 4.716 6.831 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.161 5.815 7.325 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.532 2.664 8.123 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.559 3.762 8.614 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.713 2.182 9.015 1.00 0.00 H new ATOM 93 N LYS A 6 -1.952 6.435 3.177 1.00 0.00 N ATOM 94 CA LYS A 6 -2.920 5.870 2.248 1.00 0.00 C ATOM 95 C LYS A 6 -2.204 5.120 1.136 1.00 0.00 C ATOM 96 O LYS A 6 -2.581 4.003 0.784 1.00 0.00 O ATOM 97 CB LYS A 6 -3.805 6.971 1.660 1.00 0.00 C ATOM 98 CG LYS A 6 -5.175 6.480 1.222 1.00 0.00 C ATOM 99 CD LYS A 6 -6.036 7.622 0.705 1.00 0.00 C ATOM 100 CE LYS A 6 -7.486 7.197 0.542 1.00 0.00 C ATOM 101 NZ LYS A 6 -8.170 7.042 1.856 1.00 0.00 N ATOM 0 H LYS A 6 -1.933 7.455 3.195 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.555 5.170 2.792 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.931 7.760 2.402 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.297 7.416 0.805 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.061 5.727 0.442 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.675 5.997 2.061 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.978 8.464 1.395 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.647 7.967 -0.253 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.016 7.937 -0.058 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.529 6.254 -0.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.191 6.919 1.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.790 6.208 2.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.006 7.890 2.435 1.00 0.00 H new ATOM 115 N ARG A 7 -1.155 5.733 0.596 1.00 0.00 N ATOM 116 CA ARG A 7 -0.378 5.106 -0.463 1.00 0.00 C ATOM 117 C ARG A 7 0.226 3.802 0.041 1.00 0.00 C ATOM 118 O ARG A 7 0.375 2.840 -0.712 1.00 0.00 O ATOM 119 CB ARG A 7 0.728 6.044 -0.949 1.00 0.00 C ATOM 120 CG ARG A 7 0.445 6.667 -2.306 1.00 0.00 C ATOM 121 CD ARG A 7 0.974 8.089 -2.389 1.00 0.00 C ATOM 122 NE ARG A 7 -0.095 9.078 -2.272 1.00 0.00 N ATOM 123 CZ ARG A 7 0.014 10.341 -2.681 1.00 0.00 C ATOM 124 NH1 ARG A 7 1.142 10.773 -3.231 1.00 0.00 N ATOM 125 NH2 ARG A 7 -1.008 11.173 -2.538 1.00 0.00 N ATOM 0 H ARG A 7 -0.826 6.658 0.874 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.041 4.893 -1.302 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.867 6.838 -0.216 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.665 5.490 -1.001 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.903 6.061 -3.088 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.629 6.666 -2.491 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.706 8.250 -1.597 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.494 8.228 -3.337 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.977 8.784 -1.852 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.931 10.137 -3.342 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.219 11.741 -3.542 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.877 10.846 -2.115 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.926 12.140 -2.851 1.00 0.00 H new ATOM 139 N LEU A 8 0.561 3.776 1.329 1.00 0.00 N ATOM 140 CA LEU A 8 1.136 2.589 1.942 1.00 0.00 C ATOM 141 C LEU A 8 0.142 1.437 1.889 1.00 0.00 C ATOM 142 O LEU A 8 0.526 0.277 1.738 1.00 0.00 O ATOM 143 CB LEU A 8 1.533 2.875 3.391 1.00 0.00 C ATOM 144 CG LEU A 8 2.135 1.686 4.144 1.00 0.00 C ATOM 145 CD1 LEU A 8 3.653 1.720 4.067 1.00 0.00 C ATOM 146 CD2 LEU A 8 1.673 1.685 5.594 1.00 0.00 C ATOM 0 H LEU A 8 0.443 4.565 1.965 1.00 0.00 H new ATOM 0 HA LEU A 8 2.030 2.310 1.385 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.253 3.693 3.400 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.652 3.220 3.932 1.00 0.00 H new ATOM 0 HG LEU A 8 1.788 0.767 3.672 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.064 0.867 4.608 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.966 1.673 3.024 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.019 2.644 4.514 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.110 0.833 6.115 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.991 2.608 6.078 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.586 1.613 5.629 1.00 0.00 H new ATOM 158 N GLU A 9 -1.143 1.765 2.006 1.00 0.00 N ATOM 159 CA GLU A 9 -2.190 0.755 1.961 1.00 0.00 C ATOM 160 C GLU A 9 -2.236 0.102 0.587 1.00 0.00 C ATOM 161 O GLU A 9 -2.534 -1.087 0.462 1.00 0.00 O ATOM 162 CB GLU A 9 -3.548 1.375 2.295 1.00 0.00 C ATOM 163 CG GLU A 9 -3.640 1.911 3.715 1.00 0.00 C ATOM 164 CD GLU A 9 -4.916 1.489 4.417 1.00 0.00 C ATOM 165 OE1 GLU A 9 -4.943 0.376 4.982 1.00 0.00 O ATOM 166 OE2 GLU A 9 -5.889 2.273 4.402 1.00 0.00 O ATOM 0 H GLU A 9 -1.480 2.719 2.132 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.964 -0.008 2.705 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.749 2.186 1.596 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.326 0.626 2.147 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.782 1.560 4.288 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.585 2.999 3.693 1.00 0.00 H new ATOM 173 N LYS A 10 -1.927 0.883 -0.444 1.00 0.00 N ATOM 174 CA LYS A 10 -1.921 0.371 -1.807 1.00 0.00 C ATOM 175 C LYS A 10 -0.770 -0.605 -1.990 1.00 0.00 C ATOM 176 O LYS A 10 -0.934 -1.674 -2.579 1.00 0.00 O ATOM 177 CB LYS A 10 -1.806 1.519 -2.811 1.00 0.00 C ATOM 178 CG LYS A 10 -2.663 1.330 -4.053 1.00 0.00 C ATOM 179 CD LYS A 10 -2.816 2.628 -4.828 1.00 0.00 C ATOM 180 CE LYS A 10 -1.640 2.861 -5.762 1.00 0.00 C ATOM 181 NZ LYS A 10 -1.647 1.916 -6.912 1.00 0.00 N ATOM 0 H LYS A 10 -1.679 1.869 -0.360 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.861 -0.151 -1.988 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.092 2.449 -2.321 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.764 1.625 -3.112 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.213 0.573 -4.695 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.647 0.959 -3.764 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.740 2.602 -5.405 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.899 3.462 -4.131 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.670 3.885 -6.134 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.708 2.750 -5.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.049 2.293 -7.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.277 0.993 -6.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.620 1.801 -7.261 1.00 0.00 H new ATOM 195 N LEU A 11 0.394 -0.239 -1.464 1.00 0.00 N ATOM 196 CA LEU A 11 1.568 -1.093 -1.554 1.00 0.00 C ATOM 197 C LEU A 11 1.344 -2.369 -0.751 1.00 0.00 C ATOM 198 O LEU A 11 1.856 -3.432 -1.100 1.00 0.00 O ATOM 199 CB LEU A 11 2.809 -0.355 -1.045 1.00 0.00 C ATOM 200 CG LEU A 11 4.047 -0.481 -1.935 1.00 0.00 C ATOM 201 CD1 LEU A 11 4.874 0.795 -1.884 1.00 0.00 C ATOM 202 CD2 LEU A 11 4.885 -1.679 -1.515 1.00 0.00 C ATOM 0 H LEU A 11 0.547 0.641 -0.972 1.00 0.00 H new ATOM 0 HA LEU A 11 1.731 -1.356 -2.599 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.565 0.702 -0.935 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.055 -0.730 -0.052 1.00 0.00 H new ATOM 0 HG LEU A 11 3.718 -0.635 -2.963 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.750 0.686 -2.523 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.271 1.633 -2.234 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.194 0.981 -0.859 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.762 -1.754 -2.159 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.204 -1.555 -0.480 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.291 -2.588 -1.605 1.00 0.00 H new ATOM 214 N PHE A 12 0.562 -2.256 0.319 1.00 0.00 N ATOM 215 CA PHE A 12 0.256 -3.404 1.159 1.00 0.00 C ATOM 216 C PHE A 12 -0.635 -4.381 0.405 1.00 0.00 C ATOM 217 O PHE A 12 -0.539 -5.594 0.588 1.00 0.00 O ATOM 218 CB PHE A 12 -0.429 -2.956 2.452 1.00 0.00 C ATOM 219 CG PHE A 12 -0.044 -3.774 3.651 1.00 0.00 C ATOM 220 CD1 PHE A 12 -0.528 -5.062 3.812 1.00 0.00 C ATOM 221 CD2 PHE A 12 0.803 -3.255 4.617 1.00 0.00 C ATOM 222 CE1 PHE A 12 -0.174 -5.817 4.914 1.00 0.00 C ATOM 223 CE2 PHE A 12 1.160 -4.005 5.721 1.00 0.00 C ATOM 224 CZ PHE A 12 0.671 -5.288 5.870 1.00 0.00 C ATOM 0 H PHE A 12 0.131 -1.383 0.622 1.00 0.00 H new ATOM 0 HA PHE A 12 1.190 -3.903 1.417 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.182 -1.911 2.641 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.509 -3.009 2.318 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.189 -5.481 3.068 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.189 -2.252 4.506 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.558 -6.820 5.028 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.821 -3.588 6.467 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.949 -5.876 6.732 1.00 0.00 H new ATOM 234 N SER A 13 -1.494 -3.842 -0.456 1.00 0.00 N ATOM 235 CA SER A 13 -2.390 -4.671 -1.250 1.00 0.00 C ATOM 236 C SER A 13 -1.589 -5.513 -2.232 1.00 0.00 C ATOM 237 O SER A 13 -1.953 -6.649 -2.535 1.00 0.00 O ATOM 238 CB SER A 13 -3.400 -3.801 -2.001 1.00 0.00 C ATOM 239 OG SER A 13 -4.090 -4.554 -2.984 1.00 0.00 O ATOM 0 H SER A 13 -1.587 -2.840 -0.620 1.00 0.00 H new ATOM 0 HA SER A 13 -2.936 -5.334 -0.579 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.114 -3.376 -1.296 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.884 -2.965 -2.474 1.00 0.00 H new ATOM 0 HG SER A 13 -4.731 -3.976 -3.449 1.00 0.00 H new ATOM 245 N LYS A 14 -0.485 -4.952 -2.717 1.00 0.00 N ATOM 246 CA LYS A 14 0.377 -5.659 -3.653 1.00 0.00 C ATOM 247 C LYS A 14 0.994 -6.878 -2.979 1.00 0.00 C ATOM 248 O LYS A 14 1.250 -7.894 -3.624 1.00 0.00 O ATOM 249 CB LYS A 14 1.475 -4.730 -4.176 1.00 0.00 C ATOM 250 CG LYS A 14 1.194 -4.177 -5.563 1.00 0.00 C ATOM 251 CD LYS A 14 2.468 -3.699 -6.240 1.00 0.00 C ATOM 252 CE LYS A 14 2.314 -3.659 -7.752 1.00 0.00 C ATOM 253 NZ LYS A 14 3.060 -2.521 -8.356 1.00 0.00 N ATOM 0 H LYS A 14 -0.169 -4.012 -2.477 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.226 -5.991 -4.498 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.598 -3.899 -3.481 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.420 -5.273 -4.195 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.723 -4.947 -6.174 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.487 -3.350 -5.490 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.726 -2.705 -5.873 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.293 -4.361 -5.975 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.673 -4.596 -8.178 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.258 -3.577 -8.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.930 -2.529 -9.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.700 -1.625 -7.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.072 -2.613 -8.134 1.00 0.00 H new ATOM 267 N ILE A 15 1.221 -6.771 -1.673 1.00 0.00 N ATOM 268 CA ILE A 15 1.797 -7.868 -0.909 1.00 0.00 C ATOM 269 C ILE A 15 0.841 -9.054 -0.873 1.00 0.00 C ATOM 270 O ILE A 15 1.266 -10.209 -0.878 1.00 0.00 O ATOM 271 CB ILE A 15 2.129 -7.442 0.534 1.00 0.00 C ATOM 272 CG1 ILE A 15 2.966 -6.161 0.533 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.863 -8.559 1.262 1.00 0.00 C ATOM 274 CD1 ILE A 15 3.328 -5.673 1.919 1.00 0.00 C ATOM 0 H ILE A 15 1.015 -5.936 -1.124 1.00 0.00 H new ATOM 0 HA ILE A 15 2.722 -8.156 -1.408 1.00 0.00 H new ATOM 0 HB ILE A 15 1.195 -7.243 1.060 1.00 0.00 H new ATOM 0 HG12 ILE A 15 3.881 -6.336 -0.032 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.415 -5.377 0.013 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.090 -8.242 2.280 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.234 -9.449 1.291 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.791 -8.787 0.737 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.921 -4.762 1.841 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.417 -5.466 2.481 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.907 -6.439 2.435 1.00 0.00 H new ATOM 286 N TRP A 16 -0.456 -8.759 -0.846 1.00 0.00 N ATOM 287 CA TRP A 16 -1.473 -9.803 -0.820 1.00 0.00 C ATOM 288 C TRP A 16 -1.481 -10.570 -2.137 1.00 0.00 C ATOM 289 O TRP A 16 -1.639 -11.790 -2.156 1.00 0.00 O ATOM 290 CB TRP A 16 -2.853 -9.197 -0.554 1.00 0.00 C ATOM 291 CG TRP A 16 -3.273 -9.282 0.881 1.00 0.00 C ATOM 292 CD1 TRP A 16 -3.106 -10.344 1.723 1.00 0.00 C ATOM 293 CD2 TRP A 16 -3.932 -8.265 1.644 1.00 0.00 C ATOM 294 NE1 TRP A 16 -3.620 -10.049 2.963 1.00 0.00 N ATOM 295 CE2 TRP A 16 -4.133 -8.778 2.939 1.00 0.00 C ATOM 296 CE3 TRP A 16 -4.371 -6.969 1.357 1.00 0.00 C ATOM 297 CZ2 TRP A 16 -4.753 -8.041 3.945 1.00 0.00 C ATOM 298 CZ3 TRP A 16 -4.986 -6.238 2.356 1.00 0.00 C ATOM 299 CH2 TRP A 16 -5.172 -6.775 3.636 1.00 0.00 C ATOM 0 H TRP A 16 -0.825 -7.808 -0.842 1.00 0.00 H new ATOM 0 HA TRP A 16 -1.235 -10.496 -0.014 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -2.848 -8.151 -0.862 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -3.591 -9.708 -1.172 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.638 -11.279 1.454 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -3.620 -10.674 3.769 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -4.232 -6.547 0.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -4.898 -8.453 4.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.329 -5.236 2.146 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.656 -6.178 4.395 1.00 0.00 H new ATOM 310 N ASN A 17 -1.301 -9.845 -3.237 1.00 0.00 N ATOM 311 CA ASN A 17 -1.277 -10.459 -4.558 1.00 0.00 C ATOM 312 C ASN A 17 0.006 -11.260 -4.752 1.00 0.00 C ATOM 313 O ASN A 17 0.036 -12.231 -5.508 1.00 0.00 O ATOM 314 CB ASN A 17 -1.397 -9.387 -5.644 1.00 0.00 C ATOM 315 CG ASN A 17 -2.814 -9.247 -6.164 1.00 0.00 C ATOM 316 OD1 ASN A 17 -3.094 -9.545 -7.325 1.00 0.00 O ATOM 317 ND2 ASN A 17 -3.717 -8.789 -5.305 1.00 0.00 N ATOM 0 H ASN A 17 -1.170 -8.833 -3.239 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.126 -11.138 -4.638 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.063 -8.430 -5.244 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.732 -9.636 -6.471 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.687 -8.672 -5.599 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.441 -8.554 -4.352 1.00 0.00 H new ATOM 324 N TRP A 18 1.064 -10.846 -4.060 1.00 0.00 N ATOM 325 CA TRP A 18 2.351 -11.523 -4.151 1.00 0.00 C ATOM 326 C TRP A 18 2.412 -12.706 -3.189 1.00 0.00 C ATOM 327 O TRP A 18 3.107 -13.690 -3.443 1.00 0.00 O ATOM 328 CB TRP A 18 3.486 -10.545 -3.844 1.00 0.00 C ATOM 329 CG TRP A 18 4.760 -10.865 -4.565 1.00 0.00 C ATOM 330 CD1 TRP A 18 5.637 -11.870 -4.273 1.00 0.00 C ATOM 331 CD2 TRP A 18 5.302 -10.176 -5.697 1.00 0.00 C ATOM 332 NE1 TRP A 18 6.690 -11.848 -5.154 1.00 0.00 N ATOM 333 CE2 TRP A 18 6.508 -10.817 -6.038 1.00 0.00 C ATOM 334 CE3 TRP A 18 4.885 -9.079 -6.456 1.00 0.00 C ATOM 335 CZ2 TRP A 18 7.299 -10.398 -7.105 1.00 0.00 C ATOM 336 CZ3 TRP A 18 5.671 -8.663 -7.515 1.00 0.00 C ATOM 337 CH2 TRP A 18 6.866 -9.322 -7.831 1.00 0.00 C ATOM 0 H TRP A 18 1.054 -10.044 -3.430 1.00 0.00 H new ATOM 0 HA TRP A 18 2.466 -11.897 -5.168 1.00 0.00 H new ATOM 0 HB2 TRP A 18 3.169 -9.537 -4.112 1.00 0.00 H new ATOM 0 HB3 TRP A 18 3.675 -10.545 -2.771 1.00 0.00 H new ATOM 0 HD1 TRP A 18 5.520 -12.579 -3.467 1.00 0.00 H new ATOM 0 HE1 TRP A 18 7.479 -12.494 -5.151 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.965 -8.565 -6.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.221 -10.904 -7.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.358 -7.816 -8.108 1.00 0.00 H new ATOM 0 HH2 TRP A 18 7.458 -8.974 -8.665 1.00 0.00 H new ATOM 348 N LYS A 19 1.679 -12.605 -2.083 1.00 0.00 N ATOM 349 CA LYS A 19 1.652 -13.668 -1.085 1.00 0.00 C ATOM 350 C LYS A 19 0.885 -14.881 -1.604 1.00 0.00 C ATOM 351 O LYS A 19 -0.324 -14.815 -1.829 1.00 0.00 O ATOM 352 CB LYS A 19 1.019 -13.161 0.213 1.00 0.00 C ATOM 353 CG LYS A 19 1.987 -13.121 1.385 1.00 0.00 C ATOM 354 CD LYS A 19 1.290 -12.702 2.669 1.00 0.00 C ATOM 355 CE LYS A 19 2.291 -12.380 3.767 1.00 0.00 C ATOM 356 NZ LYS A 19 2.467 -13.518 4.711 1.00 0.00 N ATOM 0 H LYS A 19 1.097 -11.799 -1.856 1.00 0.00 H new ATOM 0 HA LYS A 19 2.679 -13.972 -0.883 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.621 -12.160 0.047 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.175 -13.801 0.471 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.439 -14.104 1.519 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.797 -12.425 1.166 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.666 -11.829 2.477 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.628 -13.501 3.002 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.252 -12.128 3.319 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.956 -11.501 4.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.157 -13.257 5.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.555 -13.742 5.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.812 -14.350 4.191 1.00 0.00 H new