USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 238 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 14 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 18 GLN : amide:sc=-0.00154 X(o=-0.0015,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.097 X(o=-0.097,f=-0.00037) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0047) USER MOD Single : A 30 LYS NZ :NH3+ -158:sc= -0.0973 (180deg=-0.421) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -106:sc= 0.795 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 -5.384 -6.970 0.682 1.00 0.00 N ATOM 67 CA LEU A 8 -3.925 -6.976 0.701 1.00 0.00 C ATOM 68 C LEU A 8 -3.392 -8.268 1.312 1.00 0.00 C ATOM 69 O LEU A 8 -4.080 -8.957 2.066 1.00 0.00 O ATOM 70 CB LEU A 8 -3.402 -5.773 1.487 1.00 0.00 C ATOM 71 CG LEU A 8 -3.419 -4.431 0.753 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.091 -3.295 1.709 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.443 -4.449 -0.414 1.00 0.00 C ATOM 0 HA LEU A 8 -3.573 -6.912 -0.329 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.994 -5.674 2.397 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.378 -5.983 1.794 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.422 -4.267 0.359 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.108 -2.348 1.169 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.830 -3.269 2.510 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.100 -3.452 2.135 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.469 -3.486 -0.925 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.435 -4.636 -0.043 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.725 -5.237 -1.112 1.00 0.00 H new ATOM 85 N PRO A 9 -2.137 -8.606 0.982 1.00 0.00 N ATOM 86 CA PRO A 9 -1.482 -9.815 1.490 1.00 0.00 C ATOM 87 C PRO A 9 -1.172 -9.724 2.980 1.00 0.00 C ATOM 88 O PRO A 9 -1.249 -8.657 3.591 1.00 0.00 O ATOM 89 CB PRO A 9 -0.188 -9.886 0.677 1.00 0.00 C ATOM 90 CG PRO A 9 0.086 -8.477 0.277 1.00 0.00 C ATOM 91 CD PRO A 9 -1.258 -7.831 0.090 1.00 0.00 C ATOM 0 HA PRO A 9 -2.115 -10.696 1.386 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.630 -10.295 1.270 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.303 -10.530 -0.195 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.665 -7.960 1.042 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.669 -8.439 -0.643 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.238 -6.776 0.363 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.589 -7.886 -0.947 1.00 0.00 H new ATOM 99 N PRO A 10 -0.811 -10.868 3.582 1.00 0.00 N ATOM 100 CA PRO A 10 -0.480 -10.942 5.007 1.00 0.00 C ATOM 101 C PRO A 10 0.833 -10.241 5.335 1.00 0.00 C ATOM 102 O PRO A 10 1.908 -10.707 4.957 1.00 0.00 O ATOM 103 CB PRO A 10 -0.363 -12.446 5.266 1.00 0.00 C ATOM 104 CG PRO A 10 -0.012 -13.032 3.943 1.00 0.00 C ATOM 105 CD PRO A 10 -0.699 -12.176 2.915 1.00 0.00 C ATOM 0 HA PRO A 10 -1.228 -10.446 5.625 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.404 -12.661 6.010 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.299 -12.856 5.645 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.067 -13.034 3.791 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.345 -14.068 3.874 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.119 -12.110 1.995 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.677 -12.576 2.647 1.00 0.00 H new ATOM 113 N GLY A 11 0.740 -9.119 6.041 1.00 0.00 N ATOM 114 CA GLY A 11 1.930 -8.372 6.409 1.00 0.00 C ATOM 115 C GLY A 11 1.880 -6.933 5.933 1.00 0.00 C ATOM 116 O GLY A 11 2.709 -6.113 6.331 1.00 0.00 O ATOM 0 H GLY A 11 -0.138 -8.713 6.365 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.046 -8.389 7.493 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.808 -8.861 5.987 1.00 0.00 H new ATOM 120 N TRP A 12 0.909 -6.626 5.081 1.00 0.00 N ATOM 121 CA TRP A 12 0.757 -5.276 4.551 1.00 0.00 C ATOM 122 C TRP A 12 -0.458 -4.585 5.162 1.00 0.00 C ATOM 123 O TRP A 12 -1.483 -5.219 5.410 1.00 0.00 O ATOM 124 CB TRP A 12 0.623 -5.317 3.028 1.00 0.00 C ATOM 125 CG TRP A 12 1.939 -5.247 2.314 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.653 -6.296 1.809 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.698 -4.067 2.030 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.811 -5.839 1.226 1.00 0.00 N ATOM 129 CE2 TRP A 12 3.862 -4.475 1.347 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.507 -2.706 2.281 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.828 -3.570 0.918 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.468 -1.809 1.855 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.615 -2.243 1.178 1.00 0.00 C ATOM 0 H TRP A 12 0.215 -7.293 4.742 1.00 0.00 H new ATOM 0 HA TRP A 12 1.647 -4.706 4.816 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.110 -6.235 2.740 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.003 -4.486 2.703 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.352 -7.332 1.860 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.518 -6.421 0.776 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.624 -2.361 2.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.714 -3.903 0.398 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.332 -0.755 2.047 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.346 -1.516 0.855 1.00 0.00 H new ATOM 144 N GLU A 13 -0.334 -3.283 5.401 1.00 0.00 N ATOM 145 CA GLU A 13 -1.422 -2.508 5.984 1.00 0.00 C ATOM 146 C GLU A 13 -2.044 -1.576 4.947 1.00 0.00 C ATOM 147 O GLU A 13 -1.508 -1.405 3.852 1.00 0.00 O ATOM 148 CB GLU A 13 -0.918 -1.694 7.177 1.00 0.00 C ATOM 149 CG GLU A 13 -1.968 -1.478 8.255 1.00 0.00 C ATOM 150 CD GLU A 13 -2.618 -2.772 8.704 1.00 0.00 C ATOM 151 OE1 GLU A 13 -1.882 -3.748 8.961 1.00 0.00 O ATOM 152 OE2 GLU A 13 -3.863 -2.808 8.800 1.00 0.00 O ATOM 0 H GLU A 13 0.508 -2.744 5.200 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.186 -3.206 6.326 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.059 -2.202 7.615 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.569 -0.724 6.823 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.507 -0.991 9.114 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.736 -0.802 7.879 1.00 0.00 H new ATOM 159 N GLN A 14 -3.179 -0.981 5.298 1.00 0.00 N ATOM 160 CA GLN A 14 -3.874 -0.069 4.398 1.00 0.00 C ATOM 161 C GLN A 14 -4.215 1.239 5.103 1.00 0.00 C ATOM 162 O GLN A 14 -4.962 1.251 6.081 1.00 0.00 O ATOM 163 CB GLN A 14 -5.149 -0.721 3.861 1.00 0.00 C ATOM 164 CG GLN A 14 -5.687 -0.062 2.601 1.00 0.00 C ATOM 165 CD GLN A 14 -7.117 -0.463 2.298 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.557 -1.555 2.659 1.00 0.00 O ATOM 167 NE2 GLN A 14 -7.851 0.421 1.634 1.00 0.00 N ATOM 0 H GLN A 14 -3.637 -1.114 6.200 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.209 0.153 3.563 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.950 -1.772 3.654 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.917 -0.688 4.634 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.633 1.021 2.711 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.052 -0.329 1.756 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.445 1.314 1.355 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.821 0.207 1.403 1.00 0.00 H new ATOM 176 N ARG A 15 -3.661 2.338 4.603 1.00 0.00 N ATOM 177 CA ARG A 15 -3.906 3.652 5.185 1.00 0.00 C ATOM 178 C ARG A 15 -4.020 4.716 4.099 1.00 0.00 C ATOM 179 O ARG A 15 -3.730 4.461 2.931 1.00 0.00 O ATOM 180 CB ARG A 15 -2.784 4.018 6.159 1.00 0.00 C ATOM 181 CG ARG A 15 -2.550 2.976 7.240 1.00 0.00 C ATOM 182 CD ARG A 15 -1.601 3.489 8.313 1.00 0.00 C ATOM 183 NE ARG A 15 -1.284 2.460 9.299 1.00 0.00 N ATOM 184 CZ ARG A 15 -0.525 2.676 10.369 1.00 0.00 C ATOM 185 NH1 ARG A 15 -0.008 3.878 10.586 1.00 0.00 N ATOM 186 NH2 ARG A 15 -0.282 1.689 11.221 1.00 0.00 N ATOM 0 H ARG A 15 -3.039 2.345 3.795 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.850 3.611 5.728 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.860 4.161 5.598 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.021 4.971 6.631 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.502 2.702 7.695 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.139 2.071 6.792 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.681 3.839 7.846 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.050 4.346 8.815 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.666 1.524 9.159 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.193 4.638 9.932 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.574 4.042 11.407 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.677 0.763 11.056 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.300 1.855 12.042 1.00 0.00 H new ATOM 200 N VAL A 16 -4.447 5.913 4.494 1.00 0.00 N ATOM 201 CA VAL A 16 -4.599 7.017 3.553 1.00 0.00 C ATOM 202 C VAL A 16 -4.013 8.305 4.121 1.00 0.00 C ATOM 203 O VAL A 16 -3.997 8.511 5.335 1.00 0.00 O ATOM 204 CB VAL A 16 -6.079 7.252 3.198 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.205 8.291 2.094 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.742 5.944 2.791 1.00 0.00 C ATOM 0 H VAL A 16 -4.693 6.142 5.457 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.056 6.741 2.649 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.592 7.633 4.081 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.258 8.444 1.857 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.768 9.232 2.428 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.679 7.943 1.205 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.787 6.128 2.543 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.230 5.532 1.921 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.684 5.234 3.616 1.00 0.00 H new ATOM 216 N ASP A 17 -3.535 9.172 3.234 1.00 0.00 N ATOM 217 CA ASP A 17 -2.949 10.443 3.646 1.00 0.00 C ATOM 218 C ASP A 17 -4.001 11.547 3.654 1.00 0.00 C ATOM 219 O ASP A 17 -5.184 11.293 3.432 1.00 0.00 O ATOM 220 CB ASP A 17 -1.799 10.824 2.715 1.00 0.00 C ATOM 221 CG ASP A 17 -2.253 11.024 1.283 1.00 0.00 C ATOM 222 OD1 ASP A 17 -3.445 10.779 0.999 1.00 0.00 O ATOM 223 OD2 ASP A 17 -1.418 11.425 0.445 1.00 0.00 O ATOM 0 H ASP A 17 -3.542 9.018 2.226 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.562 10.326 4.658 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.332 11.740 3.076 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.038 10.045 2.746 1.00 0.00 H new ATOM 228 N GLN A 18 -3.560 12.775 3.910 1.00 0.00 N ATOM 229 CA GLN A 18 -4.465 13.918 3.949 1.00 0.00 C ATOM 230 C GLN A 18 -4.760 14.426 2.541 1.00 0.00 C ATOM 231 O GLN A 18 -5.485 15.405 2.362 1.00 0.00 O ATOM 232 CB GLN A 18 -3.863 15.042 4.793 1.00 0.00 C ATOM 233 CG GLN A 18 -2.587 15.628 4.209 1.00 0.00 C ATOM 234 CD GLN A 18 -2.115 16.861 4.952 1.00 0.00 C ATOM 235 OE1 GLN A 18 -1.045 16.859 5.563 1.00 0.00 O ATOM 236 NE2 GLN A 18 -2.912 17.921 4.908 1.00 0.00 N ATOM 0 H GLN A 18 -2.583 13.004 4.093 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.402 13.594 4.403 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.601 15.837 4.903 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.653 14.662 5.793 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.802 14.872 4.232 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.755 15.882 3.162 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -3.789 17.878 4.390 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.647 18.779 5.392 1.00 0.00 H new ATOM 245 N HIS A 19 -4.193 13.753 1.544 1.00 0.00 N ATOM 246 CA HIS A 19 -4.397 14.137 0.151 1.00 0.00 C ATOM 247 C HIS A 19 -5.477 13.276 -0.496 1.00 0.00 C ATOM 248 O HIS A 19 -6.135 13.698 -1.446 1.00 0.00 O ATOM 249 CB HIS A 19 -3.089 14.009 -0.631 1.00 0.00 C ATOM 250 CG HIS A 19 -1.977 14.847 -0.080 1.00 0.00 C ATOM 251 ND1 HIS A 19 -0.657 14.449 -0.095 1.00 0.00 N ATOM 252 CD2 HIS A 19 -1.994 16.067 0.503 1.00 0.00 C ATOM 253 CE1 HIS A 19 0.090 15.389 0.457 1.00 0.00 C ATOM 254 NE2 HIS A 19 -0.697 16.382 0.828 1.00 0.00 N ATOM 0 H HIS A 19 -3.590 12.941 1.674 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.724 15.176 0.129 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.778 12.964 -0.634 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.266 14.292 -1.669 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -2.865 16.680 0.680 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.162 15.351 0.583 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.392 17.243 1.282 1.00 0.00 H new ATOM 262 N GLY A 20 -5.654 12.066 0.024 1.00 0.00 N ATOM 263 CA GLY A 20 -6.656 11.164 -0.516 1.00 0.00 C ATOM 264 C GLY A 20 -6.045 10.049 -1.345 1.00 0.00 C ATOM 265 O GLY A 20 -6.746 9.373 -2.098 1.00 0.00 O ATOM 0 H GLY A 20 -5.122 11.693 0.810 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.230 10.731 0.303 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.356 11.729 -1.132 1.00 0.00 H new ATOM 269 N ARG A 21 -4.737 9.861 -1.209 1.00 0.00 N ATOM 270 CA ARG A 21 -4.033 8.824 -1.952 1.00 0.00 C ATOM 271 C ARG A 21 -3.779 7.602 -1.074 1.00 0.00 C ATOM 272 O ARG A 21 -2.920 7.627 -0.191 1.00 0.00 O ATOM 273 CB ARG A 21 -2.707 9.363 -2.491 1.00 0.00 C ATOM 274 CG ARG A 21 -2.871 10.348 -3.637 1.00 0.00 C ATOM 275 CD ARG A 21 -1.604 10.447 -4.473 1.00 0.00 C ATOM 276 NE ARG A 21 -1.732 11.427 -5.547 1.00 0.00 N ATOM 277 CZ ARG A 21 -2.383 11.195 -6.682 1.00 0.00 C ATOM 278 NH1 ARG A 21 -2.962 10.020 -6.888 1.00 0.00 N ATOM 279 NH2 ARG A 21 -2.455 12.138 -7.612 1.00 0.00 N ATOM 0 H ARG A 21 -4.143 10.414 -0.591 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.662 8.523 -2.790 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.166 9.849 -1.680 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.094 8.527 -2.827 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.702 10.037 -4.270 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.124 11.331 -3.240 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.767 10.720 -3.831 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.374 9.470 -4.899 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.298 12.341 -5.419 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.908 9.293 -6.175 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.461 9.843 -7.760 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.010 13.043 -7.456 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.955 11.958 -8.483 1.00 0.00 H new ATOM 293 N VAL A 22 -4.529 6.535 -1.321 1.00 0.00 N ATOM 294 CA VAL A 22 -4.386 5.303 -0.553 1.00 0.00 C ATOM 295 C VAL A 22 -2.974 4.741 -0.677 1.00 0.00 C ATOM 296 O VAL A 22 -2.390 4.732 -1.762 1.00 0.00 O ATOM 297 CB VAL A 22 -5.394 4.234 -1.013 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.146 2.919 -0.288 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.819 4.715 -0.788 1.00 0.00 C ATOM 0 H VAL A 22 -5.244 6.497 -2.048 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.585 5.554 0.489 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.256 4.064 -2.081 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.868 2.175 -0.626 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.137 2.569 -0.504 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.256 3.069 0.786 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.519 3.947 -1.119 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.973 4.914 0.273 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.988 5.629 -1.357 1.00 0.00 H new ATOM 309 N TYR A 23 -2.431 4.271 0.441 1.00 0.00 N ATOM 310 CA TYR A 23 -1.085 3.708 0.458 1.00 0.00 C ATOM 311 C TYR A 23 -0.974 2.596 1.496 1.00 0.00 C ATOM 312 O TYR A 23 -1.609 2.647 2.548 1.00 0.00 O ATOM 313 CB TYR A 23 -0.056 4.801 0.755 1.00 0.00 C ATOM 314 CG TYR A 23 -0.177 5.386 2.143 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.346 4.720 3.246 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.812 6.603 2.354 1.00 0.00 C ATOM 317 CE1 TYR A 23 0.238 5.249 4.517 1.00 0.00 C ATOM 318 CE2 TYR A 23 -0.923 7.140 3.622 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.397 6.461 4.700 1.00 0.00 C ATOM 320 OH TYR A 23 -0.505 6.992 5.965 1.00 0.00 O ATOM 0 H TYR A 23 -2.901 4.269 1.346 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.883 3.285 -0.526 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.945 4.389 0.630 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.166 5.600 0.022 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.845 3.773 3.106 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.226 7.139 1.513 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.648 4.718 5.363 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.420 8.088 3.768 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.978 7.849 5.921 1.00 0.00 H new ATOM 330 N TYR A 24 -0.163 1.589 1.188 1.00 0.00 N ATOM 331 CA TYR A 24 0.032 0.462 2.092 1.00 0.00 C ATOM 332 C TYR A 24 1.317 0.624 2.897 1.00 0.00 C ATOM 333 O TYR A 24 2.272 1.253 2.444 1.00 0.00 O ATOM 334 CB TYR A 24 0.072 -0.849 1.305 1.00 0.00 C ATOM 335 CG TYR A 24 -1.013 -0.960 0.257 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.286 -0.457 0.491 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.763 -1.566 -0.969 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.281 -0.556 -0.462 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.751 -1.667 -1.928 1.00 0.00 C ATOM 340 CZ TYR A 24 -3.008 -1.161 -1.671 1.00 0.00 C ATOM 341 OH TYR A 24 -3.995 -1.263 -2.625 1.00 0.00 O ATOM 0 H TYR A 24 0.369 1.531 0.320 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.808 0.437 2.786 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.044 -0.943 0.821 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.020 -1.683 2.000 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.502 0.020 1.435 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.220 -1.964 -1.174 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.266 -0.162 -0.262 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.540 -2.140 -2.876 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.638 -1.714 -3.418 1.00 0.00 H new ATOM 351 N VAL A 25 1.333 0.049 4.096 1.00 0.00 N ATOM 352 CA VAL A 25 2.502 0.128 4.965 1.00 0.00 C ATOM 353 C VAL A 25 2.922 -1.256 5.447 1.00 0.00 C ATOM 354 O VAL A 25 2.161 -1.949 6.120 1.00 0.00 O ATOM 355 CB VAL A 25 2.231 1.024 6.189 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.517 1.276 6.962 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.591 2.335 5.759 1.00 0.00 C ATOM 0 H VAL A 25 0.551 -0.476 4.487 1.00 0.00 H new ATOM 0 HA VAL A 25 3.307 0.565 4.374 1.00 0.00 H new ATOM 0 HB VAL A 25 1.535 0.507 6.849 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.306 1.911 7.823 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.928 0.326 7.304 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.240 1.772 6.314 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.407 2.955 6.636 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.260 2.860 5.078 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.647 2.131 5.254 1.00 0.00 H new ATOM 367 N ASP A 26 4.141 -1.653 5.094 1.00 0.00 N ATOM 368 CA ASP A 26 4.665 -2.954 5.492 1.00 0.00 C ATOM 369 C ASP A 26 5.303 -2.885 6.875 1.00 0.00 C ATOM 370 O ASP A 26 6.287 -2.174 7.082 1.00 0.00 O ATOM 371 CB ASP A 26 5.691 -3.448 4.468 1.00 0.00 C ATOM 372 CG ASP A 26 5.894 -4.949 4.531 1.00 0.00 C ATOM 373 OD1 ASP A 26 5.221 -5.604 5.353 1.00 0.00 O ATOM 374 OD2 ASP A 26 6.725 -5.468 3.757 1.00 0.00 O ATOM 0 H ASP A 26 4.783 -1.093 4.534 1.00 0.00 H new ATOM 0 HA ASP A 26 3.832 -3.656 5.531 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.363 -3.170 3.466 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.644 -2.948 4.642 1.00 0.00 H new ATOM 379 N HIS A 27 4.734 -3.626 7.820 1.00 0.00 N ATOM 380 CA HIS A 27 5.246 -3.648 9.186 1.00 0.00 C ATOM 381 C HIS A 27 6.523 -4.479 9.275 1.00 0.00 C ATOM 382 O HIS A 27 7.190 -4.502 10.308 1.00 0.00 O ATOM 383 CB HIS A 27 4.191 -4.209 10.140 1.00 0.00 C ATOM 384 CG HIS A 27 3.006 -3.310 10.318 1.00 0.00 C ATOM 385 ND1 HIS A 27 3.062 -2.121 11.014 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.729 -3.432 9.886 1.00 0.00 C ATOM 387 CE1 HIS A 27 1.870 -1.551 11.002 1.00 0.00 C ATOM 388 NE2 HIS A 27 1.043 -2.326 10.324 1.00 0.00 N ATOM 0 H HIS A 27 3.919 -4.219 7.665 1.00 0.00 H new ATOM 0 HA HIS A 27 5.479 -2.624 9.476 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.851 -5.175 9.766 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.650 -4.388 11.112 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.325 -4.248 9.305 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.615 -0.611 11.468 1.00 0.00 H new ATOM 0 HE2 HIS A 27 0.056 -2.134 10.154 1.00 0.00 H new ATOM 396 N VAL A 28 6.855 -5.162 8.184 1.00 0.00 N ATOM 397 CA VAL A 28 8.050 -5.995 8.137 1.00 0.00 C ATOM 398 C VAL A 28 9.178 -5.296 7.386 1.00 0.00 C ATOM 399 O VAL A 28 10.300 -5.198 7.881 1.00 0.00 O ATOM 400 CB VAL A 28 7.765 -7.352 7.466 1.00 0.00 C ATOM 401 CG1 VAL A 28 8.972 -8.268 7.581 1.00 0.00 C ATOM 402 CG2 VAL A 28 6.532 -7.999 8.079 1.00 0.00 C ATOM 0 H VAL A 28 6.312 -5.154 7.320 1.00 0.00 H new ATOM 0 HA VAL A 28 8.356 -6.167 9.169 1.00 0.00 H new ATOM 0 HB VAL A 28 7.569 -7.182 6.407 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.752 -9.222 7.101 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.828 -7.805 7.091 1.00 0.00 H new ATOM 0 HG13 VAL A 28 9.203 -8.436 8.633 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.344 -8.957 7.594 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.696 -8.158 9.145 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.671 -7.346 7.938 1.00 0.00 H new ATOM 412 N GLU A 29 8.871 -4.811 6.187 1.00 0.00 N ATOM 413 CA GLU A 29 9.859 -4.121 5.367 1.00 0.00 C ATOM 414 C GLU A 29 9.996 -2.662 5.792 1.00 0.00 C ATOM 415 O GLU A 29 11.024 -2.027 5.552 1.00 0.00 O ATOM 416 CB GLU A 29 9.472 -4.198 3.888 1.00 0.00 C ATOM 417 CG GLU A 29 9.628 -5.586 3.290 1.00 0.00 C ATOM 418 CD GLU A 29 9.431 -5.599 1.786 1.00 0.00 C ATOM 419 OE1 GLU A 29 8.568 -4.843 1.295 1.00 0.00 O ATOM 420 OE2 GLU A 29 10.142 -6.364 1.103 1.00 0.00 O ATOM 0 H GLU A 29 7.946 -4.883 5.762 1.00 0.00 H new ATOM 0 HA GLU A 29 10.820 -4.615 5.510 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.437 -3.877 3.775 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.087 -3.497 3.323 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.621 -5.970 3.526 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.907 -6.260 3.753 1.00 0.00 H new ATOM 427 N LYS A 30 8.954 -2.136 6.425 1.00 0.00 N ATOM 428 CA LYS A 30 8.955 -0.753 6.885 1.00 0.00 C ATOM 429 C LYS A 30 9.050 0.213 5.709 1.00 0.00 C ATOM 430 O LYS A 30 9.936 1.066 5.663 1.00 0.00 O ATOM 431 CB LYS A 30 10.121 -0.516 7.849 1.00 0.00 C ATOM 432 CG LYS A 30 10.280 -1.608 8.891 1.00 0.00 C ATOM 433 CD LYS A 30 9.090 -1.656 9.836 1.00 0.00 C ATOM 434 CE LYS A 30 9.149 -0.534 10.862 1.00 0.00 C ATOM 435 NZ LYS A 30 10.310 -0.684 11.782 1.00 0.00 N ATOM 0 H LYS A 30 8.096 -2.648 6.632 1.00 0.00 H new ATOM 0 HA LYS A 30 8.016 -0.570 7.407 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.045 -0.435 7.276 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.975 0.439 8.355 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.391 -2.572 8.395 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.192 -1.437 9.462 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.166 -1.579 9.263 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.069 -2.618 10.348 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.215 0.425 10.348 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.226 -0.523 11.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.127 -0.159 12.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.450 -1.691 12.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.165 -0.308 11.326 1.00 0.00 H new ATOM 449 N ARG A 31 8.130 0.072 4.759 1.00 0.00 N ATOM 450 CA ARG A 31 8.112 0.933 3.582 1.00 0.00 C ATOM 451 C ARG A 31 6.697 1.422 3.289 1.00 0.00 C ATOM 452 O ARG A 31 5.714 0.780 3.666 1.00 0.00 O ATOM 453 CB ARG A 31 8.664 0.183 2.367 1.00 0.00 C ATOM 454 CG ARG A 31 7.704 -0.848 1.799 1.00 0.00 C ATOM 455 CD ARG A 31 8.408 -1.800 0.845 1.00 0.00 C ATOM 456 NE ARG A 31 9.120 -1.087 -0.212 1.00 0.00 N ATOM 457 CZ ARG A 31 8.526 -0.576 -1.284 1.00 0.00 C ATOM 458 NH1 ARG A 31 7.215 -0.697 -1.439 1.00 0.00 N ATOM 459 NH2 ARG A 31 9.242 0.059 -2.203 1.00 0.00 N ATOM 0 H ARG A 31 7.389 -0.629 4.781 1.00 0.00 H new ATOM 0 HA ARG A 31 8.743 1.798 3.785 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.912 0.904 1.588 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.592 -0.314 2.649 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.254 -1.415 2.614 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.892 -0.342 1.276 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.111 -2.418 1.403 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.676 -2.473 0.399 1.00 0.00 H new ATOM 0 HE ARG A 31 10.130 -0.975 -0.122 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.661 -1.183 -0.734 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.760 -0.304 -2.263 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.251 0.155 -2.087 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.784 0.451 -3.026 1.00 0.00 H new ATOM 473 N THR A 32 6.598 2.564 2.616 1.00 0.00 N ATOM 474 CA THR A 32 5.303 3.141 2.275 1.00 0.00 C ATOM 475 C THR A 32 5.153 3.300 0.766 1.00 0.00 C ATOM 476 O THR A 32 6.044 3.820 0.094 1.00 0.00 O ATOM 477 CB THR A 32 5.106 4.513 2.947 1.00 0.00 C ATOM 478 OG1 THR A 32 6.341 5.237 2.955 1.00 0.00 O ATOM 479 CG2 THR A 32 4.599 4.350 4.372 1.00 0.00 C ATOM 0 H THR A 32 7.399 3.108 2.296 1.00 0.00 H new ATOM 0 HA THR A 32 4.542 2.452 2.642 1.00 0.00 H new ATOM 0 HB THR A 32 4.363 5.069 2.375 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.206 6.109 3.382 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.468 5.332 4.826 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.644 3.825 4.361 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.322 3.776 4.952 1.00 0.00 H new ATOM 487 N THR A 33 4.018 2.850 0.238 1.00 0.00 N ATOM 488 CA THR A 33 3.751 2.941 -1.191 1.00 0.00 C ATOM 489 C THR A 33 2.273 3.199 -1.459 1.00 0.00 C ATOM 490 O THR A 33 1.406 2.626 -0.801 1.00 0.00 O ATOM 491 CB THR A 33 4.179 1.657 -1.927 1.00 0.00 C ATOM 492 OG1 THR A 33 3.751 1.709 -3.293 1.00 0.00 O ATOM 493 CG2 THR A 33 3.591 0.426 -1.252 1.00 0.00 C ATOM 0 H THR A 33 3.269 2.419 0.780 1.00 0.00 H new ATOM 0 HA THR A 33 4.337 3.779 -1.569 1.00 0.00 H new ATOM 0 HB THR A 33 5.266 1.588 -1.890 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.994 1.100 -3.422 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.906 -0.469 -1.789 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.942 0.374 -0.221 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.503 0.490 -1.262 1.00 0.00 H new ATOM 501 N TRP A 34 1.994 4.062 -2.429 1.00 0.00 N ATOM 502 CA TRP A 34 0.619 4.393 -2.785 1.00 0.00 C ATOM 503 C TRP A 34 -0.037 3.249 -3.549 1.00 0.00 C ATOM 504 O TRP A 34 -1.263 3.130 -3.573 1.00 0.00 O ATOM 505 CB TRP A 34 0.581 5.672 -3.622 1.00 0.00 C ATOM 506 CG TRP A 34 1.395 6.789 -3.040 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.667 7.144 -3.388 1.00 0.00 C ATOM 508 CD2 TRP A 34 0.994 7.692 -2.006 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.080 8.214 -2.634 1.00 0.00 N ATOM 510 CE2 TRP A 34 2.072 8.571 -1.778 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.173 7.849 -1.250 1.00 0.00 C ATOM 512 CZ2 TRP A 34 2.016 9.586 -0.827 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.226 8.856 -0.308 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.862 9.715 -0.103 1.00 0.00 C ATOM 0 H TRP A 34 2.701 4.545 -2.983 1.00 0.00 H new ATOM 0 HA TRP A 34 0.060 4.555 -1.863 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.945 5.452 -4.625 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.453 6.001 -3.723 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.261 6.654 -4.146 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.990 8.670 -2.700 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.018 7.193 -1.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.854 10.248 -0.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.122 8.984 0.282 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.788 10.494 0.641 1.00 0.00 H new ATOM 525 N ASP A 35 0.784 2.412 -4.172 1.00 0.00 N ATOM 526 CA ASP A 35 0.283 1.277 -4.937 1.00 0.00 C ATOM 527 C ASP A 35 0.739 -0.040 -4.318 1.00 0.00 C ATOM 528 O ASP A 35 1.452 -0.050 -3.315 1.00 0.00 O ATOM 529 CB ASP A 35 0.758 1.363 -6.388 1.00 0.00 C ATOM 530 CG ASP A 35 -0.014 2.393 -7.190 1.00 0.00 C ATOM 531 OD1 ASP A 35 -1.142 2.083 -7.624 1.00 0.00 O ATOM 532 OD2 ASP A 35 0.511 3.510 -7.384 1.00 0.00 O ATOM 0 H ASP A 35 1.800 2.498 -4.162 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.806 1.310 -4.916 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.819 1.613 -6.406 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.653 0.386 -6.860 1.00 0.00 H new ATOM 537 N ARG A 36 0.322 -1.148 -4.920 1.00 0.00 N ATOM 538 CA ARG A 36 0.685 -2.470 -4.427 1.00 0.00 C ATOM 539 C ARG A 36 2.197 -2.667 -4.462 1.00 0.00 C ATOM 540 O ARG A 36 2.922 -1.970 -5.171 1.00 0.00 O ATOM 541 CB ARG A 36 -0.001 -3.555 -5.258 1.00 0.00 C ATOM 542 CG ARG A 36 -1.396 -3.906 -4.771 1.00 0.00 C ATOM 543 CD ARG A 36 -1.865 -5.239 -5.333 1.00 0.00 C ATOM 544 NE ARG A 36 -1.897 -5.237 -6.794 1.00 0.00 N ATOM 545 CZ ARG A 36 -1.947 -6.341 -7.530 1.00 0.00 C ATOM 546 NH1 ARG A 36 -1.973 -7.532 -6.944 1.00 0.00 N ATOM 547 NH2 ARG A 36 -1.974 -6.257 -8.854 1.00 0.00 N ATOM 0 H ARG A 36 -0.269 -1.156 -5.752 1.00 0.00 H new ATOM 0 HA ARG A 36 0.349 -2.549 -3.393 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.060 -3.223 -6.295 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.615 -4.454 -5.246 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.402 -3.947 -3.682 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.093 -3.121 -5.065 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.202 -6.032 -4.986 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.860 -5.464 -4.949 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.880 -4.338 -7.275 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.955 -7.600 -5.926 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.011 -8.379 -7.511 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.956 -5.344 -9.308 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.012 -7.106 -9.418 1.00 0.00 H new