USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 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 20 ASN : amide:sc= 0.848 K(o=0.85,f=-8!) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc=0.000651 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 175:sc= 0 (180deg=-0.0301) USER MOD Single : A 15 THR OG1 : rot 35:sc= 0.121 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.0021 X(o=-0.0021,f=-0.21) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.113 X(o=0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 -14.850 -2.710 -24.986 1.00 0.00 N ATOM 59 CA PRO A 4 -15.924 -3.582 -24.504 1.00 0.00 C ATOM 60 C PRO A 4 -15.542 -4.431 -23.280 1.00 0.00 C ATOM 61 O PRO A 4 -14.447 -4.995 -23.201 1.00 0.00 O ATOM 62 CB PRO A 4 -16.317 -4.457 -25.698 1.00 0.00 C ATOM 63 CG PRO A 4 -15.988 -3.556 -26.885 1.00 0.00 C ATOM 64 CD PRO A 4 -14.707 -2.860 -26.427 1.00 0.00 C ATOM 0 HA PRO A 4 -16.756 -2.976 -24.145 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.750 -5.387 -25.724 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -17.373 -4.728 -25.674 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -15.834 -4.129 -27.799 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.787 -2.843 -27.087 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -13.826 -3.452 -26.676 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -14.589 -1.892 -26.914 1.00 0.00 H new ATOM 72 N GLY A 5 -16.469 -4.527 -22.324 1.00 0.00 N ATOM 73 CA GLY A 5 -16.327 -5.292 -21.077 1.00 0.00 C ATOM 74 C GLY A 5 -15.540 -4.610 -19.950 1.00 0.00 C ATOM 75 O GLY A 5 -15.600 -5.081 -18.813 1.00 0.00 O ATOM 0 H GLY A 5 -17.372 -4.059 -22.397 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -17.324 -5.528 -20.705 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -15.841 -6.239 -21.310 1.00 0.00 H new ATOM 79 N TRP A 6 -14.829 -3.510 -20.213 1.00 0.00 N ATOM 80 CA TRP A 6 -14.015 -2.801 -19.215 1.00 0.00 C ATOM 81 C TRP A 6 -14.808 -1.788 -18.376 1.00 0.00 C ATOM 82 O TRP A 6 -15.672 -1.069 -18.886 1.00 0.00 O ATOM 83 CB TRP A 6 -12.841 -2.108 -19.904 1.00 0.00 C ATOM 84 CG TRP A 6 -11.794 -3.017 -20.466 1.00 0.00 C ATOM 85 CD1 TRP A 6 -11.740 -3.461 -21.739 1.00 0.00 C ATOM 86 CD2 TRP A 6 -10.643 -3.608 -19.790 1.00 0.00 C ATOM 87 NE1 TRP A 6 -10.616 -4.241 -21.917 1.00 0.00 N ATOM 88 CE2 TRP A 6 -9.923 -4.397 -20.737 1.00 0.00 C ATOM 89 CE3 TRP A 6 -10.126 -3.542 -18.479 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -8.771 -5.115 -20.393 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -8.942 -4.223 -18.133 1.00 0.00 C ATOM 92 CH2 TRP A 6 -8.265 -5.008 -19.083 1.00 0.00 C ATOM 0 H TRP A 6 -14.801 -3.079 -21.137 1.00 0.00 H new ATOM 0 HA TRP A 6 -13.654 -3.556 -18.517 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -13.231 -1.489 -20.712 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -12.367 -1.436 -19.188 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -12.468 -3.239 -22.505 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -10.334 -4.650 -22.808 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -10.645 -2.962 -17.730 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -8.278 -5.742 -21.121 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -8.551 -4.141 -17.130 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.359 -5.528 -18.809 1.00 0.00 H new ATOM 103 N GLU A 7 -14.460 -1.684 -17.093 1.00 0.00 N ATOM 104 CA GLU A 7 -14.972 -0.688 -16.142 1.00 0.00 C ATOM 105 C GLU A 7 -13.900 -0.319 -15.092 1.00 0.00 C ATOM 106 O GLU A 7 -12.999 -1.114 -14.803 1.00 0.00 O ATOM 107 CB GLU A 7 -16.257 -1.243 -15.492 1.00 0.00 C ATOM 108 CG GLU A 7 -17.024 -0.205 -14.659 1.00 0.00 C ATOM 109 CD GLU A 7 -18.451 -0.669 -14.291 1.00 0.00 C ATOM 110 OE1 GLU A 7 -19.385 0.173 -14.302 1.00 0.00 O ATOM 111 OE2 GLU A 7 -18.662 -1.867 -13.967 1.00 0.00 O ATOM 0 H GLU A 7 -13.784 -2.318 -16.666 1.00 0.00 H new ATOM 0 HA GLU A 7 -15.214 0.236 -16.667 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -16.913 -1.626 -16.274 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -15.996 -2.087 -14.854 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -16.468 0.004 -13.745 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -17.083 0.730 -15.217 1.00 0.00 H new ATOM 118 N LYS A 8 -13.984 0.885 -14.506 1.00 0.00 N ATOM 119 CA LYS A 8 -13.131 1.308 -13.383 1.00 0.00 C ATOM 120 C LYS A 8 -13.482 0.558 -12.095 1.00 0.00 C ATOM 121 O LYS A 8 -14.649 0.276 -11.808 1.00 0.00 O ATOM 122 CB LYS A 8 -13.202 2.829 -13.168 1.00 0.00 C ATOM 123 CG LYS A 8 -12.348 3.542 -14.223 1.00 0.00 C ATOM 124 CD LYS A 8 -12.440 5.072 -14.162 1.00 0.00 C ATOM 125 CE LYS A 8 -11.745 5.623 -12.910 1.00 0.00 C ATOM 126 NZ LYS A 8 -11.799 7.106 -12.866 1.00 0.00 N ATOM 0 H LYS A 8 -14.651 1.599 -14.800 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.104 1.053 -13.645 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.236 3.167 -13.234 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.848 3.081 -12.169 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.307 3.244 -14.096 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.657 3.208 -15.214 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.983 5.502 -15.053 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.487 5.376 -14.163 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.221 5.214 -12.019 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.706 5.295 -12.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.320 7.445 -12.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.323 7.496 -13.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.791 7.417 -12.855 1.00 0.00 H new ATOM 140 N ARG A 9 -12.447 0.269 -11.313 1.00 0.00 N ATOM 141 CA ARG A 9 -12.473 -0.492 -10.049 1.00 0.00 C ATOM 142 C ARG A 9 -11.436 0.071 -9.060 1.00 0.00 C ATOM 143 O ARG A 9 -10.651 0.948 -9.423 1.00 0.00 O ATOM 144 CB ARG A 9 -12.272 -1.983 -10.404 1.00 0.00 C ATOM 145 CG ARG A 9 -12.787 -2.953 -9.330 1.00 0.00 C ATOM 146 CD ARG A 9 -12.906 -4.378 -9.891 1.00 0.00 C ATOM 147 NE ARG A 9 -13.305 -5.332 -8.838 1.00 0.00 N ATOM 148 CZ ARG A 9 -13.403 -6.644 -8.953 1.00 0.00 C ATOM 149 NH1 ARG A 9 -13.734 -7.369 -7.925 1.00 0.00 N ATOM 150 NH2 ARG A 9 -13.179 -7.268 -10.074 1.00 0.00 N ATOM 0 H ARG A 9 -11.504 0.575 -11.552 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.428 -0.395 -9.533 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.781 -2.194 -11.345 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.210 -2.168 -10.567 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.110 -2.949 -8.476 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.759 -2.618 -8.968 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.639 -4.395 -10.698 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -11.952 -4.684 -10.321 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.529 -4.936 -7.925 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.919 -6.925 -7.026 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.809 -8.382 -8.018 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.916 -6.741 -10.907 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.266 -8.283 -10.119 1.00 0.00 H new ATOM 164 N MET A 10 -11.427 -0.388 -7.807 1.00 0.00 N ATOM 165 CA MET A 10 -10.590 0.193 -6.745 1.00 0.00 C ATOM 166 C MET A 10 -10.275 -0.823 -5.633 1.00 0.00 C ATOM 167 O MET A 10 -11.148 -1.577 -5.195 1.00 0.00 O ATOM 168 CB MET A 10 -11.305 1.430 -6.163 1.00 0.00 C ATOM 169 CG MET A 10 -10.434 2.263 -5.211 1.00 0.00 C ATOM 170 SD MET A 10 -11.343 3.446 -4.173 1.00 0.00 S ATOM 171 CE MET A 10 -11.896 4.649 -5.413 1.00 0.00 C ATOM 0 H MET A 10 -11.999 -1.173 -7.496 1.00 0.00 H new ATOM 0 HA MET A 10 -9.635 0.485 -7.182 1.00 0.00 H new ATOM 0 HB2 MET A 10 -11.638 2.065 -6.984 1.00 0.00 H new ATOM 0 HB3 MET A 10 -12.198 1.104 -5.630 1.00 0.00 H new ATOM 0 HG2 MET A 10 -9.880 1.584 -4.562 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.699 2.811 -5.801 1.00 0.00 H new ATOM 0 HE1 MET A 10 -12.542 5.388 -4.940 1.00 0.00 H new ATOM 0 HE2 MET A 10 -11.030 5.149 -5.847 1.00 0.00 H new ATOM 0 HE3 MET A 10 -12.449 4.134 -6.199 1.00 0.00 H new ATOM 181 N PHE A 11 -9.019 -0.834 -5.178 1.00 0.00 N ATOM 182 CA PHE A 11 -8.535 -1.632 -4.046 1.00 0.00 C ATOM 183 C PHE A 11 -8.987 -1.047 -2.697 1.00 0.00 C ATOM 184 O PHE A 11 -9.226 0.157 -2.571 1.00 0.00 O ATOM 185 CB PHE A 11 -6.999 -1.720 -4.105 1.00 0.00 C ATOM 186 CG PHE A 11 -6.445 -2.505 -5.281 1.00 0.00 C ATOM 187 CD1 PHE A 11 -5.964 -1.839 -6.425 1.00 0.00 C ATOM 188 CD2 PHE A 11 -6.382 -3.909 -5.218 1.00 0.00 C ATOM 189 CE1 PHE A 11 -5.432 -2.573 -7.500 1.00 0.00 C ATOM 190 CE2 PHE A 11 -5.846 -4.643 -6.292 1.00 0.00 C ATOM 191 CZ PHE A 11 -5.373 -3.975 -7.435 1.00 0.00 C ATOM 0 H PHE A 11 -8.284 -0.268 -5.602 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.966 -2.630 -4.123 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -6.593 -0.709 -4.139 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.641 -2.176 -3.182 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.004 -0.761 -6.477 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.746 -4.425 -4.342 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.068 -2.058 -8.377 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.798 -5.721 -6.238 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.965 -4.538 -8.261 1.00 0.00 H new ATOM 231 N THR A 15 -6.629 2.736 -4.008 1.00 0.00 N ATOM 232 CA THR A 15 -5.939 2.826 -5.315 1.00 0.00 C ATOM 233 C THR A 15 -6.862 2.363 -6.445 1.00 0.00 C ATOM 234 O THR A 15 -7.496 1.314 -6.334 1.00 0.00 O ATOM 235 CB THR A 15 -4.643 1.992 -5.333 1.00 0.00 C ATOM 236 OG1 THR A 15 -3.803 2.369 -4.264 1.00 0.00 O ATOM 237 CG2 THR A 15 -3.830 2.158 -6.620 1.00 0.00 C ATOM 0 HA THR A 15 -5.675 3.872 -5.469 1.00 0.00 H new ATOM 0 HB THR A 15 -4.966 0.954 -5.253 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.350 2.610 -3.488 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.932 1.543 -6.565 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.432 1.845 -7.473 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.547 3.204 -6.739 1.00 0.00 H new ATOM 245 N VAL A 16 -6.931 3.123 -7.541 1.00 0.00 N ATOM 246 CA VAL A 16 -7.852 2.893 -8.670 1.00 0.00 C ATOM 247 C VAL A 16 -7.176 2.083 -9.782 1.00 0.00 C ATOM 248 O VAL A 16 -5.988 2.260 -10.063 1.00 0.00 O ATOM 249 CB VAL A 16 -8.402 4.240 -9.185 1.00 0.00 C ATOM 250 CG1 VAL A 16 -9.211 4.133 -10.484 1.00 0.00 C ATOM 251 CG2 VAL A 16 -9.317 4.876 -8.130 1.00 0.00 C ATOM 0 H VAL A 16 -6.334 3.939 -7.677 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.696 2.298 -8.321 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.519 4.847 -9.386 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.561 5.123 -10.777 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.580 3.723 -11.273 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.067 3.477 -10.326 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -9.699 5.826 -8.505 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -10.151 4.206 -7.921 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.752 5.048 -7.214 1.00 0.00 H new ATOM 261 N TYR A 17 -7.943 1.194 -10.417 1.00 0.00 N ATOM 262 CA TYR A 17 -7.526 0.343 -11.535 1.00 0.00 C ATOM 263 C TYR A 17 -8.694 0.085 -12.510 1.00 0.00 C ATOM 264 O TYR A 17 -9.804 0.593 -12.326 1.00 0.00 O ATOM 265 CB TYR A 17 -6.910 -0.955 -10.977 1.00 0.00 C ATOM 266 CG TYR A 17 -7.853 -1.967 -10.344 1.00 0.00 C ATOM 267 CD1 TYR A 17 -8.241 -1.821 -8.998 1.00 0.00 C ATOM 268 CD2 TYR A 17 -8.245 -3.116 -11.063 1.00 0.00 C ATOM 269 CE1 TYR A 17 -8.971 -2.842 -8.359 1.00 0.00 C ATOM 270 CE2 TYR A 17 -9.000 -4.126 -10.434 1.00 0.00 C ATOM 271 CZ TYR A 17 -9.335 -4.004 -9.068 1.00 0.00 C ATOM 272 OH TYR A 17 -9.993 -5.006 -8.427 1.00 0.00 O ATOM 0 H TYR A 17 -8.916 1.040 -10.154 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.762 0.853 -12.122 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.380 -1.452 -11.790 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.164 -0.679 -10.232 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -7.978 -0.925 -8.455 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -7.965 -3.222 -12.101 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.253 -2.734 -7.322 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.321 -4.991 -10.995 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.172 -5.735 -9.057 1.00 0.00 H new ATOM 282 N TYR A 18 -8.449 -0.693 -13.562 1.00 0.00 N ATOM 283 CA TYR A 18 -9.418 -1.079 -14.591 1.00 0.00 C ATOM 284 C TYR A 18 -9.565 -2.603 -14.633 1.00 0.00 C ATOM 285 O TYR A 18 -8.568 -3.329 -14.581 1.00 0.00 O ATOM 286 CB TYR A 18 -8.980 -0.524 -15.956 1.00 0.00 C ATOM 287 CG TYR A 18 -8.855 0.989 -15.993 1.00 0.00 C ATOM 288 CD1 TYR A 18 -7.665 1.611 -15.564 1.00 0.00 C ATOM 289 CD2 TYR A 18 -9.942 1.776 -16.423 1.00 0.00 C ATOM 290 CE1 TYR A 18 -7.571 3.015 -15.522 1.00 0.00 C ATOM 291 CE2 TYR A 18 -9.851 3.180 -16.382 1.00 0.00 C ATOM 292 CZ TYR A 18 -8.672 3.804 -15.922 1.00 0.00 C ATOM 293 OH TYR A 18 -8.606 5.161 -15.862 1.00 0.00 O ATOM 0 H TYR A 18 -7.525 -1.092 -13.730 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.392 -0.655 -14.347 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -8.020 -0.965 -16.226 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -9.699 -0.838 -16.713 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -6.821 1.007 -15.266 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -10.843 1.303 -16.783 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -6.660 3.487 -15.185 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -10.687 3.782 -16.704 1.00 0.00 H new ATOM 0 HH TYR A 18 -9.452 5.544 -16.176 1.00 0.00 H new ATOM 303 N PHE A 19 -10.800 -3.091 -14.745 1.00 0.00 N ATOM 304 CA PHE A 19 -11.137 -4.518 -14.765 1.00 0.00 C ATOM 305 C PHE A 19 -12.140 -4.843 -15.878 1.00 0.00 C ATOM 306 O PHE A 19 -13.078 -4.082 -16.125 1.00 0.00 O ATOM 307 CB PHE A 19 -11.649 -4.939 -13.379 1.00 0.00 C ATOM 308 CG PHE A 19 -12.234 -6.340 -13.313 1.00 0.00 C ATOM 309 CD1 PHE A 19 -11.380 -7.447 -13.155 1.00 0.00 C ATOM 310 CD2 PHE A 19 -13.627 -6.544 -13.410 1.00 0.00 C ATOM 311 CE1 PHE A 19 -11.910 -8.748 -13.086 1.00 0.00 C ATOM 312 CE2 PHE A 19 -14.157 -7.844 -13.328 1.00 0.00 C ATOM 313 CZ PHE A 19 -13.298 -8.948 -13.172 1.00 0.00 C ATOM 0 H PHE A 19 -11.619 -2.489 -14.827 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.240 -5.095 -14.990 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.826 -4.870 -12.667 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -12.409 -4.228 -13.057 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -10.313 -7.297 -13.086 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -14.287 -5.700 -13.547 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -11.249 -9.594 -12.967 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -15.225 -7.995 -13.385 1.00 0.00 H new ATOM 0 HZ PHE A 19 -13.705 -9.947 -13.119 1.00 0.00 H new ATOM 323 N ASN A 20 -11.941 -5.978 -16.547 1.00 0.00 N ATOM 324 CA ASN A 20 -12.805 -6.481 -17.608 1.00 0.00 C ATOM 325 C ASN A 20 -13.742 -7.575 -17.072 1.00 0.00 C ATOM 326 O ASN A 20 -13.288 -8.654 -16.686 1.00 0.00 O ATOM 327 CB ASN A 20 -11.921 -6.970 -18.761 1.00 0.00 C ATOM 328 CG ASN A 20 -12.723 -7.264 -20.016 1.00 0.00 C ATOM 329 OD1 ASN A 20 -13.764 -7.904 -19.987 1.00 0.00 O ATOM 330 ND2 ASN A 20 -12.270 -6.799 -21.155 1.00 0.00 N ATOM 0 H ASN A 20 -11.148 -6.591 -16.357 1.00 0.00 H new ATOM 0 HA ASN A 20 -13.452 -5.688 -17.983 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.167 -6.215 -18.983 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.390 -7.870 -18.452 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.786 -6.971 -22.018 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.401 -6.265 -21.178 1.00 0.00 H new ATOM 337 N HIS A 21 -15.054 -7.328 -17.081 1.00 0.00 N ATOM 338 CA HIS A 21 -16.047 -8.260 -16.529 1.00 0.00 C ATOM 339 C HIS A 21 -16.311 -9.486 -17.427 1.00 0.00 C ATOM 340 O HIS A 21 -16.821 -10.503 -16.951 1.00 0.00 O ATOM 341 CB HIS A 21 -17.330 -7.486 -16.167 1.00 0.00 C ATOM 342 CG HIS A 21 -18.370 -7.398 -17.266 1.00 0.00 C ATOM 343 ND1 HIS A 21 -19.317 -8.384 -17.565 1.00 0.00 N ATOM 344 CD2 HIS A 21 -18.555 -6.349 -18.119 1.00 0.00 C ATOM 345 CE1 HIS A 21 -20.045 -7.906 -18.589 1.00 0.00 C ATOM 346 NE2 HIS A 21 -19.608 -6.686 -18.941 1.00 0.00 N ATOM 0 H HIS A 21 -15.460 -6.477 -17.470 1.00 0.00 H new ATOM 0 HA HIS A 21 -15.634 -8.691 -15.617 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -17.785 -7.959 -15.297 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -17.052 -6.474 -15.872 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -17.986 -5.432 -18.145 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -20.864 -8.428 -19.061 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -19.990 -6.108 -19.689 1.00 0.00 H new ATOM 354 N ILE A 22 -15.926 -9.412 -18.707 1.00 0.00 N ATOM 355 CA ILE A 22 -16.125 -10.464 -19.717 1.00 0.00 C ATOM 356 C ILE A 22 -14.950 -11.456 -19.722 1.00 0.00 C ATOM 357 O ILE A 22 -15.159 -12.667 -19.824 1.00 0.00 O ATOM 358 CB ILE A 22 -16.342 -9.819 -21.112 1.00 0.00 C ATOM 359 CG1 ILE A 22 -17.553 -8.852 -21.070 1.00 0.00 C ATOM 360 CG2 ILE A 22 -16.539 -10.893 -22.199 1.00 0.00 C ATOM 361 CD1 ILE A 22 -17.860 -8.126 -22.386 1.00 0.00 C ATOM 0 H ILE A 22 -15.451 -8.591 -19.083 1.00 0.00 H new ATOM 0 HA ILE A 22 -17.018 -11.035 -19.463 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.448 -9.251 -21.368 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -18.437 -9.416 -20.771 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.374 -8.106 -20.296 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.689 -10.410 -23.165 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -15.656 -11.530 -22.245 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -17.412 -11.499 -21.957 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -18.724 -7.475 -22.250 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -16.998 -7.528 -22.681 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.077 -8.858 -23.164 1.00 0.00 H new ATOM 373 N THR A 23 -13.720 -10.954 -19.575 1.00 0.00 N ATOM 374 CA THR A 23 -12.470 -11.736 -19.700 1.00 0.00 C ATOM 375 C THR A 23 -11.735 -11.959 -18.370 1.00 0.00 C ATOM 376 O THR A 23 -10.775 -12.731 -18.322 1.00 0.00 O ATOM 377 CB THR A 23 -11.514 -11.071 -20.703 1.00 0.00 C ATOM 378 OG1 THR A 23 -11.053 -9.849 -20.176 1.00 0.00 O ATOM 379 CG2 THR A 23 -12.164 -10.760 -22.052 1.00 0.00 C ATOM 0 H THR A 23 -13.554 -9.971 -19.361 1.00 0.00 H new ATOM 0 HA THR A 23 -12.778 -12.718 -20.059 1.00 0.00 H new ATOM 0 HB THR A 23 -10.708 -11.786 -20.865 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.443 -9.426 -20.816 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.431 -10.292 -22.710 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.521 -11.685 -22.506 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.004 -10.081 -21.903 1.00 0.00 H new ATOM 387 N ASN A 24 -12.167 -11.296 -17.290 1.00 0.00 N ATOM 388 CA ASN A 24 -11.502 -11.226 -15.980 1.00 0.00 C ATOM 389 C ASN A 24 -10.078 -10.617 -16.000 1.00 0.00 C ATOM 390 O ASN A 24 -9.328 -10.762 -15.032 1.00 0.00 O ATOM 391 CB ASN A 24 -11.610 -12.573 -15.233 1.00 0.00 C ATOM 392 CG ASN A 24 -13.036 -13.092 -15.154 1.00 0.00 C ATOM 393 OD1 ASN A 24 -13.898 -12.517 -14.504 1.00 0.00 O ATOM 394 ND2 ASN A 24 -13.336 -14.195 -15.804 1.00 0.00 N ATOM 0 H ASN A 24 -13.037 -10.764 -17.306 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.056 -10.492 -15.395 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.987 -13.313 -15.736 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -11.215 -12.456 -14.224 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.285 -14.568 -15.765 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.620 -14.678 -16.347 1.00 0.00 H new ATOM 401 N ALA A 25 -9.698 -9.924 -17.081 1.00 0.00 N ATOM 402 CA ALA A 25 -8.436 -9.185 -17.180 1.00 0.00 C ATOM 403 C ALA A 25 -8.436 -7.907 -16.312 1.00 0.00 C ATOM 404 O ALA A 25 -9.492 -7.360 -15.985 1.00 0.00 O ATOM 405 CB ALA A 25 -8.168 -8.866 -18.657 1.00 0.00 C ATOM 0 H ALA A 25 -10.269 -9.861 -17.924 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.631 -9.808 -16.789 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.231 -8.316 -18.746 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.099 -9.795 -19.223 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.984 -8.260 -19.052 1.00 0.00 H new ATOM 411 N SER A 26 -7.247 -7.406 -15.964 1.00 0.00 N ATOM 412 CA SER A 26 -7.066 -6.161 -15.200 1.00 0.00 C ATOM 413 C SER A 26 -5.783 -5.410 -15.576 1.00 0.00 C ATOM 414 O SER A 26 -4.771 -6.014 -15.937 1.00 0.00 O ATOM 415 CB SER A 26 -7.098 -6.424 -13.686 1.00 0.00 C ATOM 416 OG SER A 26 -6.135 -7.389 -13.283 1.00 0.00 O ATOM 0 H SER A 26 -6.366 -7.859 -16.208 1.00 0.00 H new ATOM 0 HA SER A 26 -7.907 -5.521 -15.468 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.917 -5.490 -13.154 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.093 -6.766 -13.400 1.00 0.00 H new ATOM 0 HG SER A 26 -6.191 -7.522 -12.314 1.00 0.00 H new ATOM 422 N GLN A 27 -5.824 -4.082 -15.446 1.00 0.00 N ATOM 423 CA GLN A 27 -4.694 -3.160 -15.613 1.00 0.00 C ATOM 424 C GLN A 27 -4.767 -2.013 -14.595 1.00 0.00 C ATOM 425 O GLN A 27 -5.857 -1.587 -14.216 1.00 0.00 O ATOM 426 CB GLN A 27 -4.716 -2.541 -17.017 1.00 0.00 C ATOM 427 CG GLN A 27 -4.004 -3.346 -18.108 1.00 0.00 C ATOM 428 CD GLN A 27 -3.918 -2.613 -19.455 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.628 -3.206 -20.486 1.00 0.00 O ATOM 430 NE2 GLN A 27 -4.159 -1.318 -19.528 1.00 0.00 N ATOM 0 H GLN A 27 -6.688 -3.595 -15.210 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.780 -3.734 -15.461 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.755 -2.399 -17.315 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.261 -1.552 -16.965 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.996 -3.588 -17.770 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.528 -4.291 -18.251 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.403 -0.796 -18.686 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.101 -0.838 -20.426 1.00 0.00 H new ATOM 439 N PHE A 28 -3.620 -1.458 -14.196 1.00 0.00 N ATOM 440 CA PHE A 28 -3.560 -0.225 -13.402 1.00 0.00 C ATOM 441 C PHE A 28 -3.752 1.029 -14.281 1.00 0.00 C ATOM 442 O PHE A 28 -4.423 1.981 -13.880 1.00 0.00 O ATOM 443 CB PHE A 28 -2.221 -0.204 -12.652 1.00 0.00 C ATOM 444 CG PHE A 28 -1.896 1.134 -12.023 1.00 0.00 C ATOM 445 CD1 PHE A 28 -2.464 1.498 -10.788 1.00 0.00 C ATOM 446 CD2 PHE A 28 -1.066 2.040 -12.708 1.00 0.00 C ATOM 447 CE1 PHE A 28 -2.189 2.761 -10.233 1.00 0.00 C ATOM 448 CE2 PHE A 28 -0.799 3.306 -12.161 1.00 0.00 C ATOM 449 CZ PHE A 28 -1.357 3.665 -10.920 1.00 0.00 C ATOM 0 H PHE A 28 -2.704 -1.851 -14.414 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.378 -0.209 -12.682 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -2.239 -0.967 -11.873 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.423 -0.474 -13.344 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.111 0.808 -10.267 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.633 1.761 -13.657 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.616 3.037 -9.280 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.167 4.002 -12.692 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.147 4.635 -10.494 1.00 0.00 H new ATOM 459 N GLU A 29 -3.201 1.011 -15.496 1.00 0.00 N ATOM 460 CA GLU A 29 -3.355 2.052 -16.523 1.00 0.00 C ATOM 461 C GLU A 29 -4.531 1.732 -17.468 1.00 0.00 C ATOM 462 O GLU A 29 -4.992 0.588 -17.523 1.00 0.00 O ATOM 463 CB GLU A 29 -2.019 2.266 -17.260 1.00 0.00 C ATOM 464 CG GLU A 29 -1.503 1.071 -18.084 1.00 0.00 C ATOM 465 CD GLU A 29 -0.788 0.006 -17.225 1.00 0.00 C ATOM 466 OE1 GLU A 29 0.461 0.062 -17.098 1.00 0.00 O ATOM 467 OE2 GLU A 29 -1.466 -0.896 -16.673 1.00 0.00 O ATOM 0 H GLU A 29 -2.610 0.240 -15.808 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.610 2.998 -16.045 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.128 3.122 -17.927 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.259 2.530 -16.524 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.341 0.607 -18.604 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.816 1.434 -18.848 1.00 0.00 H new ATOM 474 N ARG A 30 -5.049 2.715 -18.220 1.00 0.00 N ATOM 475 CA ARG A 30 -6.306 2.509 -18.965 1.00 0.00 C ATOM 476 C ARG A 30 -6.194 1.476 -20.106 1.00 0.00 C ATOM 477 O ARG A 30 -5.195 1.458 -20.834 1.00 0.00 O ATOM 478 CB ARG A 30 -7.014 3.829 -19.330 1.00 0.00 C ATOM 479 CG ARG A 30 -6.304 4.843 -20.243 1.00 0.00 C ATOM 480 CD ARG A 30 -6.043 4.429 -21.701 1.00 0.00 C ATOM 481 NE ARG A 30 -7.200 3.779 -22.352 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.325 4.324 -22.772 1.00 0.00 C ATOM 483 NH1 ARG A 30 -8.588 5.595 -22.671 1.00 0.00 N ATOM 484 NH2 ARG A 30 -9.225 3.563 -23.315 1.00 0.00 N ATOM 0 H ARG A 30 -4.632 3.639 -18.329 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.993 2.027 -18.269 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.961 3.571 -19.803 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.252 4.340 -18.397 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.897 5.757 -20.255 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.345 5.091 -19.788 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.764 5.312 -22.275 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.192 3.748 -21.729 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.117 2.773 -22.496 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.906 6.225 -22.249 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.476 5.961 -23.014 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.056 2.562 -23.411 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.102 3.966 -23.646 1.00 0.00 H new ATOM 498 N PRO A 31 -7.200 0.596 -20.278 1.00 0.00 N ATOM 499 CA PRO A 31 -7.197 -0.467 -21.283 1.00 0.00 C ATOM 500 C PRO A 31 -7.248 0.100 -22.706 1.00 0.00 C ATOM 501 O PRO A 31 -8.001 1.034 -22.984 1.00 0.00 O ATOM 502 CB PRO A 31 -8.409 -1.342 -20.953 1.00 0.00 C ATOM 503 CG PRO A 31 -9.361 -0.374 -20.252 1.00 0.00 C ATOM 504 CD PRO A 31 -8.403 0.510 -19.470 1.00 0.00 C ATOM 0 HA PRO A 31 -6.277 -1.051 -21.254 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.856 -1.765 -21.852 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.138 -2.178 -20.308 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.955 0.199 -20.964 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -10.061 -0.894 -19.598 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.832 1.498 -19.300 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.187 0.083 -18.491 1.00 0.00 H new