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= 1.29 K(o=1.3,f=-8.2!) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc=-0.00173 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=-0.0267) USER MOD Single : A 15 THR OG1 : rot 35:sc= 0.114 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=-0.00149 X(o=-0.0015,f=-0.26) USER MOD Single : A 24 ASN : amide:sc= -0.0814 X(o=-0.081,f=-0.23) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 1.07 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 -14.656 -2.945 -24.992 1.00 0.00 N ATOM 59 CA PRO A 4 -15.707 -3.842 -24.505 1.00 0.00 C ATOM 60 C PRO A 4 -15.351 -4.591 -23.212 1.00 0.00 C ATOM 61 O PRO A 4 -14.276 -5.185 -23.079 1.00 0.00 O ATOM 62 CB PRO A 4 -15.999 -4.805 -25.659 1.00 0.00 C ATOM 63 CG PRO A 4 -15.677 -3.952 -26.883 1.00 0.00 C ATOM 64 CD PRO A 4 -14.457 -3.157 -26.419 1.00 0.00 C ATOM 0 HA PRO A 4 -16.584 -3.259 -24.223 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.376 -5.698 -25.611 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -17.037 -5.139 -25.657 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -15.454 -4.564 -27.757 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.508 -3.300 -27.153 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -13.534 -3.705 -26.610 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -14.380 -2.208 -26.951 1.00 0.00 H new ATOM 72 N GLY A 5 -16.284 -4.568 -22.258 1.00 0.00 N ATOM 73 CA GLY A 5 -16.202 -5.262 -20.967 1.00 0.00 C ATOM 74 C GLY A 5 -15.424 -4.545 -19.855 1.00 0.00 C ATOM 75 O GLY A 5 -15.588 -4.915 -18.693 1.00 0.00 O ATOM 0 H GLY A 5 -17.153 -4.045 -22.366 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -17.216 -5.444 -20.612 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -15.743 -6.237 -21.132 1.00 0.00 H new ATOM 79 N TRP A 6 -14.612 -3.527 -20.161 1.00 0.00 N ATOM 80 CA TRP A 6 -13.818 -2.791 -19.163 1.00 0.00 C ATOM 81 C TRP A 6 -14.649 -1.774 -18.362 1.00 0.00 C ATOM 82 O TRP A 6 -15.460 -1.030 -18.918 1.00 0.00 O ATOM 83 CB TRP A 6 -12.637 -2.088 -19.833 1.00 0.00 C ATOM 84 CG TRP A 6 -11.592 -2.972 -20.442 1.00 0.00 C ATOM 85 CD1 TRP A 6 -11.564 -3.338 -21.740 1.00 0.00 C ATOM 86 CD2 TRP A 6 -10.442 -3.631 -19.821 1.00 0.00 C ATOM 87 NE1 TRP A 6 -10.471 -4.139 -21.986 1.00 0.00 N ATOM 88 CE2 TRP A 6 -9.779 -4.400 -20.827 1.00 0.00 C ATOM 89 CE3 TRP A 6 -9.894 -3.677 -18.518 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -8.683 -5.223 -20.547 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -8.759 -4.467 -18.235 1.00 0.00 C ATOM 92 CH2 TRP A 6 -8.163 -5.250 -19.242 1.00 0.00 C ATOM 0 H TRP A 6 -14.484 -3.186 -21.114 1.00 0.00 H new ATOM 0 HA TRP A 6 -13.452 -3.532 -18.453 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -13.027 -1.433 -20.613 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -12.155 -1.450 -19.093 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -12.294 -3.045 -22.480 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -10.209 -4.492 -22.907 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -10.351 -3.099 -17.728 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -8.242 -5.830 -21.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -8.344 -4.471 -17.238 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.309 -5.869 -19.012 1.00 0.00 H new ATOM 103 N GLU A 7 -14.397 -1.701 -17.055 1.00 0.00 N ATOM 104 CA GLU A 7 -14.987 -0.738 -16.114 1.00 0.00 C ATOM 105 C GLU A 7 -13.989 -0.386 -14.989 1.00 0.00 C ATOM 106 O GLU A 7 -13.114 -1.190 -14.648 1.00 0.00 O ATOM 107 CB GLU A 7 -16.299 -1.334 -15.562 1.00 0.00 C ATOM 108 CG GLU A 7 -17.118 -0.441 -14.615 1.00 0.00 C ATOM 109 CD GLU A 7 -17.509 0.910 -15.248 1.00 0.00 C ATOM 110 OE1 GLU A 7 -16.656 1.830 -15.295 1.00 0.00 O ATOM 111 OE2 GLU A 7 -18.677 1.069 -15.687 1.00 0.00 O ATOM 0 H GLU A 7 -13.746 -2.340 -16.598 1.00 0.00 H new ATOM 0 HA GLU A 7 -15.214 0.197 -16.627 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -16.932 -1.604 -16.407 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -16.058 -2.258 -15.036 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -18.022 -0.971 -14.316 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -16.542 -0.258 -13.708 1.00 0.00 H new ATOM 118 N LYS A 8 -14.109 0.809 -14.395 1.00 0.00 N ATOM 119 CA LYS A 8 -13.277 1.253 -13.267 1.00 0.00 C ATOM 120 C LYS A 8 -13.561 0.459 -11.990 1.00 0.00 C ATOM 121 O LYS A 8 -14.700 0.090 -11.693 1.00 0.00 O ATOM 122 CB LYS A 8 -13.440 2.761 -13.013 1.00 0.00 C ATOM 123 CG LYS A 8 -12.658 3.560 -14.062 1.00 0.00 C ATOM 124 CD LYS A 8 -12.810 5.079 -13.902 1.00 0.00 C ATOM 125 CE LYS A 8 -12.060 5.586 -12.662 1.00 0.00 C ATOM 126 NZ LYS A 8 -12.200 7.055 -12.498 1.00 0.00 N ATOM 0 H LYS A 8 -14.796 1.504 -14.688 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.242 1.060 -13.548 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.495 3.032 -13.051 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.082 3.010 -12.014 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.602 3.298 -13.996 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.997 3.270 -15.057 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.428 5.581 -14.791 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.866 5.335 -13.821 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.443 5.083 -11.774 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.004 5.328 -12.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.680 7.361 -11.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.812 7.536 -13.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.206 7.298 -12.394 1.00 0.00 H new ATOM 140 N ARG A 9 -12.488 0.236 -11.238 1.00 0.00 N ATOM 141 CA ARG A 9 -12.368 -0.557 -9.999 1.00 0.00 C ATOM 142 C ARG A 9 -11.408 0.123 -9.011 1.00 0.00 C ATOM 143 O ARG A 9 -10.682 1.049 -9.378 1.00 0.00 O ATOM 144 CB ARG A 9 -11.857 -1.969 -10.372 1.00 0.00 C ATOM 145 CG ARG A 9 -12.866 -3.111 -10.187 1.00 0.00 C ATOM 146 CD ARG A 9 -14.139 -2.913 -11.016 1.00 0.00 C ATOM 147 NE ARG A 9 -14.951 -4.142 -11.082 1.00 0.00 N ATOM 148 CZ ARG A 9 -16.164 -4.238 -11.598 1.00 0.00 C ATOM 149 NH1 ARG A 9 -16.785 -3.208 -12.102 1.00 0.00 N ATOM 150 NH2 ARG A 9 -16.779 -5.384 -11.621 1.00 0.00 N ATOM 0 H ARG A 9 -11.589 0.641 -11.498 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.340 -0.632 -9.512 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.537 -1.956 -11.414 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.975 -2.187 -9.770 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.397 -4.054 -10.468 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.132 -3.189 -9.133 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.733 -2.109 -10.582 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.870 -2.602 -12.025 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.541 -4.992 -10.696 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.335 -2.293 -12.106 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.721 -3.318 -12.492 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -16.325 -6.214 -11.240 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -17.715 -5.453 -12.020 1.00 0.00 H new ATOM 164 N MET A 10 -11.371 -0.343 -7.760 1.00 0.00 N ATOM 165 CA MET A 10 -10.498 0.215 -6.717 1.00 0.00 C ATOM 166 C MET A 10 -10.171 -0.810 -5.617 1.00 0.00 C ATOM 167 O MET A 10 -11.040 -1.571 -5.184 1.00 0.00 O ATOM 168 CB MET A 10 -11.166 1.468 -6.114 1.00 0.00 C ATOM 169 CG MET A 10 -10.193 2.332 -5.301 1.00 0.00 C ATOM 170 SD MET A 10 -10.952 3.729 -4.427 1.00 0.00 S ATOM 171 CE MET A 10 -11.769 2.850 -3.065 1.00 0.00 C ATOM 0 H MET A 10 -11.947 -1.121 -7.438 1.00 0.00 H new ATOM 0 HA MET A 10 -9.549 0.487 -7.179 1.00 0.00 H new ATOM 0 HB2 MET A 10 -11.592 2.068 -6.918 1.00 0.00 H new ATOM 0 HB3 MET A 10 -11.992 1.160 -5.473 1.00 0.00 H new ATOM 0 HG2 MET A 10 -9.690 1.697 -4.572 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.425 2.717 -5.972 1.00 0.00 H new ATOM 0 HE1 MET A 10 -12.211 3.573 -2.379 1.00 0.00 H new ATOM 0 HE2 MET A 10 -12.551 2.204 -3.466 1.00 0.00 H new ATOM 0 HE3 MET A 10 -11.036 2.245 -2.531 1.00 0.00 H new ATOM 181 N PHE A 11 -8.920 -0.814 -5.151 1.00 0.00 N ATOM 182 CA PHE A 11 -8.456 -1.577 -3.987 1.00 0.00 C ATOM 183 C PHE A 11 -8.904 -0.930 -2.664 1.00 0.00 C ATOM 184 O PHE A 11 -9.113 0.284 -2.586 1.00 0.00 O ATOM 185 CB PHE A 11 -6.922 -1.697 -4.030 1.00 0.00 C ATOM 186 CG PHE A 11 -6.377 -2.557 -5.156 1.00 0.00 C ATOM 187 CD1 PHE A 11 -6.338 -3.957 -5.012 1.00 0.00 C ATOM 188 CD2 PHE A 11 -5.881 -1.967 -6.335 1.00 0.00 C ATOM 189 CE1 PHE A 11 -5.810 -4.761 -6.038 1.00 0.00 C ATOM 190 CE2 PHE A 11 -5.357 -2.772 -7.363 1.00 0.00 C ATOM 191 CZ PHE A 11 -5.321 -4.169 -7.216 1.00 0.00 C ATOM 0 H PHE A 11 -8.177 -0.269 -5.587 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.904 -2.570 -4.031 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -6.497 -0.697 -4.118 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.578 -2.107 -3.081 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.715 -4.415 -4.110 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.903 -0.893 -6.450 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.780 -5.834 -5.921 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.982 -2.315 -8.267 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.919 -4.786 -8.006 1.00 0.00 H new ATOM 231 N THR A 15 -6.460 2.713 -4.086 1.00 0.00 N ATOM 232 CA THR A 15 -5.761 2.722 -5.391 1.00 0.00 C ATOM 233 C THR A 15 -6.701 2.265 -6.508 1.00 0.00 C ATOM 234 O THR A 15 -7.339 1.219 -6.390 1.00 0.00 O ATOM 235 CB THR A 15 -4.507 1.828 -5.366 1.00 0.00 C ATOM 236 OG1 THR A 15 -3.650 2.216 -4.316 1.00 0.00 O ATOM 237 CG2 THR A 15 -3.690 1.893 -6.658 1.00 0.00 C ATOM 0 HA THR A 15 -5.445 3.747 -5.585 1.00 0.00 H new ATOM 0 HB THR A 15 -4.878 0.811 -5.235 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.185 2.516 -3.551 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.821 1.240 -6.572 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.307 1.568 -7.496 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.358 2.917 -6.828 1.00 0.00 H new ATOM 245 N VAL A 16 -6.785 3.025 -7.603 1.00 0.00 N ATOM 246 CA VAL A 16 -7.748 2.819 -8.703 1.00 0.00 C ATOM 247 C VAL A 16 -7.131 1.989 -9.836 1.00 0.00 C ATOM 248 O VAL A 16 -5.948 2.139 -10.154 1.00 0.00 O ATOM 249 CB VAL A 16 -8.275 4.183 -9.201 1.00 0.00 C ATOM 250 CG1 VAL A 16 -9.129 4.103 -10.473 1.00 0.00 C ATOM 251 CG2 VAL A 16 -9.129 4.855 -8.117 1.00 0.00 C ATOM 0 H VAL A 16 -6.171 3.824 -7.759 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.596 2.247 -8.327 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.380 4.760 -9.432 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.458 5.103 -10.754 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.537 3.675 -11.282 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.999 3.473 -10.288 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -9.493 5.815 -8.483 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.977 4.215 -7.873 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.525 5.013 -7.224 1.00 0.00 H new ATOM 261 N TYR A 17 -7.935 1.118 -10.450 1.00 0.00 N ATOM 262 CA TYR A 17 -7.570 0.285 -11.602 1.00 0.00 C ATOM 263 C TYR A 17 -8.777 0.043 -12.530 1.00 0.00 C ATOM 264 O TYR A 17 -9.877 0.542 -12.286 1.00 0.00 O ATOM 265 CB TYR A 17 -6.925 -1.025 -11.104 1.00 0.00 C ATOM 266 CG TYR A 17 -7.824 -2.032 -10.402 1.00 0.00 C ATOM 267 CD1 TYR A 17 -8.056 -1.923 -9.016 1.00 0.00 C ATOM 268 CD2 TYR A 17 -8.342 -3.136 -11.111 1.00 0.00 C ATOM 269 CE1 TYR A 17 -8.763 -2.933 -8.333 1.00 0.00 C ATOM 270 CE2 TYR A 17 -9.074 -4.133 -10.438 1.00 0.00 C ATOM 271 CZ TYR A 17 -9.269 -4.044 -9.041 1.00 0.00 C ATOM 272 OH TYR A 17 -9.964 -5.016 -8.393 1.00 0.00 O ATOM 0 H TYR A 17 -8.897 0.966 -10.147 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.834 0.811 -12.209 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.470 -1.522 -11.961 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.117 -0.763 -10.421 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -7.691 -1.062 -8.475 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.176 -3.217 -12.175 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.918 -2.857 -7.267 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.486 -4.965 -10.989 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.239 -5.704 -9.034 1.00 0.00 H new ATOM 282 N TYR A 18 -8.578 -0.716 -13.608 1.00 0.00 N ATOM 283 CA TYR A 18 -9.602 -1.094 -14.586 1.00 0.00 C ATOM 284 C TYR A 18 -9.719 -2.621 -14.657 1.00 0.00 C ATOM 285 O TYR A 18 -8.706 -3.324 -14.703 1.00 0.00 O ATOM 286 CB TYR A 18 -9.268 -0.487 -15.961 1.00 0.00 C ATOM 287 CG TYR A 18 -9.121 1.027 -15.956 1.00 0.00 C ATOM 288 CD1 TYR A 18 -10.205 1.852 -16.321 1.00 0.00 C ATOM 289 CD2 TYR A 18 -7.901 1.612 -15.561 1.00 0.00 C ATOM 290 CE1 TYR A 18 -10.080 3.253 -16.252 1.00 0.00 C ATOM 291 CE2 TYR A 18 -7.778 3.011 -15.479 1.00 0.00 C ATOM 292 CZ TYR A 18 -8.869 3.836 -15.818 1.00 0.00 C ATOM 293 OH TYR A 18 -8.749 5.188 -15.726 1.00 0.00 O ATOM 0 H TYR A 18 -7.661 -1.101 -13.834 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.568 -0.698 -14.273 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -8.341 -0.929 -16.325 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.051 -0.762 -16.667 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -11.132 1.409 -16.654 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -7.057 0.983 -15.320 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -10.912 3.883 -16.531 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -6.847 3.453 -15.156 1.00 0.00 H new ATOM 0 HH TYR A 18 -7.850 5.416 -15.410 1.00 0.00 H new ATOM 303 N PHE A 19 -10.946 -3.141 -14.675 1.00 0.00 N ATOM 304 CA PHE A 19 -11.260 -4.573 -14.716 1.00 0.00 C ATOM 305 C PHE A 19 -12.220 -4.889 -15.866 1.00 0.00 C ATOM 306 O PHE A 19 -13.162 -4.137 -16.115 1.00 0.00 O ATOM 307 CB PHE A 19 -11.837 -5.009 -13.362 1.00 0.00 C ATOM 308 CG PHE A 19 -12.479 -6.387 -13.343 1.00 0.00 C ATOM 309 CD1 PHE A 19 -11.685 -7.529 -13.130 1.00 0.00 C ATOM 310 CD2 PHE A 19 -13.869 -6.536 -13.543 1.00 0.00 C ATOM 311 CE1 PHE A 19 -12.269 -8.808 -13.113 1.00 0.00 C ATOM 312 CE2 PHE A 19 -14.455 -7.813 -13.507 1.00 0.00 C ATOM 313 CZ PHE A 19 -13.656 -8.950 -13.298 1.00 0.00 C ATOM 0 H PHE A 19 -11.782 -2.556 -14.661 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.345 -5.137 -14.900 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -11.038 -4.988 -12.621 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -12.580 -4.276 -13.049 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -10.621 -7.423 -12.979 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -14.483 -5.666 -13.724 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -11.653 -9.681 -12.958 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -15.521 -7.921 -13.640 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.106 -9.931 -13.279 1.00 0.00 H new ATOM 323 N ASN A 20 -11.996 -6.010 -16.552 1.00 0.00 N ATOM 324 CA ASN A 20 -12.833 -6.490 -17.643 1.00 0.00 C ATOM 325 C ASN A 20 -13.762 -7.620 -17.170 1.00 0.00 C ATOM 326 O ASN A 20 -13.301 -8.709 -16.822 1.00 0.00 O ATOM 327 CB ASN A 20 -11.936 -6.911 -18.813 1.00 0.00 C ATOM 328 CG ASN A 20 -12.741 -7.108 -20.086 1.00 0.00 C ATOM 329 OD1 ASN A 20 -13.771 -7.765 -20.104 1.00 0.00 O ATOM 330 ND2 ASN A 20 -12.322 -6.521 -21.179 1.00 0.00 N ATOM 0 H ASN A 20 -11.205 -6.623 -16.356 1.00 0.00 H new ATOM 0 HA ASN A 20 -13.487 -5.689 -17.989 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.171 -6.152 -18.978 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.418 -7.836 -18.562 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.855 -6.613 -22.044 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.462 -5.972 -21.166 1.00 0.00 H new ATOM 337 N HIS A 21 -15.076 -7.384 -17.200 1.00 0.00 N ATOM 338 CA HIS A 21 -16.074 -8.352 -16.722 1.00 0.00 C ATOM 339 C HIS A 21 -16.316 -9.524 -17.694 1.00 0.00 C ATOM 340 O HIS A 21 -16.817 -10.574 -17.283 1.00 0.00 O ATOM 341 CB HIS A 21 -17.364 -7.604 -16.334 1.00 0.00 C ATOM 342 CG HIS A 21 -18.388 -7.455 -17.442 1.00 0.00 C ATOM 343 ND1 HIS A 21 -19.325 -8.425 -17.813 1.00 0.00 N ATOM 344 CD2 HIS A 21 -18.560 -6.359 -18.236 1.00 0.00 C ATOM 345 CE1 HIS A 21 -20.038 -7.890 -18.819 1.00 0.00 C ATOM 346 NE2 HIS A 21 -19.600 -6.650 -19.093 1.00 0.00 N ATOM 0 H HIS A 21 -15.481 -6.518 -17.556 1.00 0.00 H new ATOM 0 HA HIS A 21 -15.675 -8.838 -15.831 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -17.830 -8.128 -15.500 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -17.094 -6.611 -15.976 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -17.992 -5.441 -18.200 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -20.848 -8.386 -19.334 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -19.973 -6.030 -19.812 1.00 0.00 H new ATOM 354 N ILE A 22 -15.917 -9.373 -18.962 1.00 0.00 N ATOM 355 CA ILE A 22 -16.088 -10.369 -20.034 1.00 0.00 C ATOM 356 C ILE A 22 -14.895 -11.337 -20.083 1.00 0.00 C ATOM 357 O ILE A 22 -15.079 -12.545 -20.253 1.00 0.00 O ATOM 358 CB ILE A 22 -16.298 -9.649 -21.394 1.00 0.00 C ATOM 359 CG1 ILE A 22 -17.530 -8.714 -21.320 1.00 0.00 C ATOM 360 CG2 ILE A 22 -16.452 -10.661 -22.547 1.00 0.00 C ATOM 361 CD1 ILE A 22 -17.802 -7.893 -22.586 1.00 0.00 C ATOM 0 H ILE A 22 -15.450 -8.526 -19.285 1.00 0.00 H new ATOM 0 HA ILE A 22 -16.975 -10.966 -19.823 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.412 -9.048 -21.599 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -18.411 -9.317 -21.101 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.396 -8.028 -20.483 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.597 -10.125 -23.485 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -15.554 -11.274 -22.615 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -17.314 -11.300 -22.357 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -18.684 -7.271 -22.434 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -16.942 -7.258 -22.799 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -17.973 -8.566 -23.426 1.00 0.00 H new ATOM 373 N THR A 23 -13.674 -10.821 -19.895 1.00 0.00 N ATOM 374 CA THR A 23 -12.409 -11.573 -20.040 1.00 0.00 C ATOM 375 C THR A 23 -11.711 -11.886 -18.707 1.00 0.00 C ATOM 376 O THR A 23 -10.698 -12.590 -18.695 1.00 0.00 O ATOM 377 CB THR A 23 -11.442 -10.836 -20.979 1.00 0.00 C ATOM 378 OG1 THR A 23 -11.002 -9.645 -20.374 1.00 0.00 O ATOM 379 CG2 THR A 23 -12.072 -10.443 -22.318 1.00 0.00 C ATOM 0 H THR A 23 -13.529 -9.846 -19.631 1.00 0.00 H new ATOM 0 HA THR A 23 -12.688 -12.533 -20.473 1.00 0.00 H new ATOM 0 HB THR A 23 -10.626 -11.535 -21.166 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.385 -9.180 -20.977 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.333 -9.927 -22.930 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.411 -11.339 -22.837 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.921 -9.783 -22.141 1.00 0.00 H new ATOM 387 N ASN A 24 -12.241 -11.382 -17.584 1.00 0.00 N ATOM 388 CA ASN A 24 -11.679 -11.476 -16.226 1.00 0.00 C ATOM 389 C ASN A 24 -10.267 -10.852 -16.061 1.00 0.00 C ATOM 390 O ASN A 24 -9.565 -11.135 -15.086 1.00 0.00 O ATOM 391 CB ASN A 24 -11.822 -12.927 -15.717 1.00 0.00 C ATOM 392 CG ASN A 24 -11.680 -13.057 -14.206 1.00 0.00 C ATOM 393 OD1 ASN A 24 -12.293 -12.336 -13.430 1.00 0.00 O ATOM 394 ND2 ASN A 24 -10.891 -13.997 -13.732 1.00 0.00 N ATOM 0 H ASN A 24 -13.122 -10.869 -17.598 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.267 -10.836 -15.569 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -12.795 -13.315 -16.017 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -11.068 -13.549 -16.200 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.794 -14.121 -12.724 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.377 -14.602 -14.372 1.00 0.00 H new ATOM 401 N ALA A 25 -9.838 -10.005 -17.003 1.00 0.00 N ATOM 402 CA ALA A 25 -8.561 -9.288 -16.962 1.00 0.00 C ATOM 403 C ALA A 25 -8.612 -8.036 -16.060 1.00 0.00 C ATOM 404 O ALA A 25 -9.683 -7.486 -15.798 1.00 0.00 O ATOM 405 CB ALA A 25 -8.158 -8.939 -18.401 1.00 0.00 C ATOM 0 H ALA A 25 -10.385 -9.794 -17.837 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.806 -9.934 -16.513 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.208 -8.404 -18.393 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.053 -9.855 -18.982 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.926 -8.310 -18.851 1.00 0.00 H new ATOM 411 N SER A 26 -7.449 -7.550 -15.616 1.00 0.00 N ATOM 412 CA SER A 26 -7.308 -6.290 -14.865 1.00 0.00 C ATOM 413 C SER A 26 -5.973 -5.591 -15.147 1.00 0.00 C ATOM 414 O SER A 26 -4.945 -6.254 -15.315 1.00 0.00 O ATOM 415 CB SER A 26 -7.468 -6.520 -13.353 1.00 0.00 C ATOM 416 OG SER A 26 -6.559 -7.491 -12.854 1.00 0.00 O ATOM 0 H SER A 26 -6.560 -8.027 -15.769 1.00 0.00 H new ATOM 0 HA SER A 26 -8.108 -5.636 -15.210 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.314 -5.578 -12.827 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.489 -6.840 -13.143 1.00 0.00 H new ATOM 0 HG SER A 26 -6.696 -7.603 -11.890 1.00 0.00 H new ATOM 422 N GLN A 27 -5.977 -4.255 -15.168 1.00 0.00 N ATOM 423 CA GLN A 27 -4.783 -3.423 -15.371 1.00 0.00 C ATOM 424 C GLN A 27 -4.899 -2.053 -14.673 1.00 0.00 C ATOM 425 O GLN A 27 -5.998 -1.525 -14.503 1.00 0.00 O ATOM 426 CB GLN A 27 -4.500 -3.294 -16.879 1.00 0.00 C ATOM 427 CG GLN A 27 -5.544 -2.522 -17.697 1.00 0.00 C ATOM 428 CD GLN A 27 -5.028 -2.284 -19.114 1.00 0.00 C ATOM 429 OE1 GLN A 27 -4.987 -3.172 -19.956 1.00 0.00 O ATOM 430 NE2 GLN A 27 -4.577 -1.088 -19.420 1.00 0.00 N ATOM 0 H GLN A 27 -6.828 -3.708 -15.042 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.931 -3.914 -14.901 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.534 -2.805 -17.006 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.408 -4.296 -17.298 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.478 -3.083 -17.731 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.762 -1.569 -17.216 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.606 -0.340 -18.728 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.198 -0.908 -20.350 1.00 0.00 H new ATOM 439 N PHE A 28 -3.770 -1.473 -14.255 1.00 0.00 N ATOM 440 CA PHE A 28 -3.726 -0.230 -13.473 1.00 0.00 C ATOM 441 C PHE A 28 -3.935 1.036 -14.327 1.00 0.00 C ATOM 442 O PHE A 28 -4.714 1.916 -13.955 1.00 0.00 O ATOM 443 CB PHE A 28 -2.391 -0.203 -12.712 1.00 0.00 C ATOM 444 CG PHE A 28 -2.055 1.134 -12.084 1.00 0.00 C ATOM 445 CD1 PHE A 28 -2.621 1.507 -10.852 1.00 0.00 C ATOM 446 CD2 PHE A 28 -1.190 2.018 -12.756 1.00 0.00 C ATOM 447 CE1 PHE A 28 -2.319 2.761 -10.291 1.00 0.00 C ATOM 448 CE2 PHE A 28 -0.889 3.273 -12.196 1.00 0.00 C ATOM 449 CZ PHE A 28 -1.453 3.644 -10.962 1.00 0.00 C ATOM 0 H PHE A 28 -2.846 -1.858 -14.452 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.560 -0.222 -12.772 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -2.417 -0.962 -11.930 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.590 -0.480 -13.398 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.287 0.831 -10.337 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.757 1.732 -13.703 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.752 3.047 -9.344 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.226 3.951 -12.713 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.221 4.606 -10.530 1.00 0.00 H new ATOM 459 N GLU A 29 -3.267 1.125 -15.481 1.00 0.00 N ATOM 460 CA GLU A 29 -3.427 2.227 -16.445 1.00 0.00 C ATOM 461 C GLU A 29 -4.656 2.019 -17.352 1.00 0.00 C ATOM 462 O GLU A 29 -5.141 0.894 -17.498 1.00 0.00 O ATOM 463 CB GLU A 29 -2.129 2.418 -17.250 1.00 0.00 C ATOM 464 CG GLU A 29 -1.806 1.256 -18.207 1.00 0.00 C ATOM 465 CD GLU A 29 -0.413 1.399 -18.862 1.00 0.00 C ATOM 466 OE1 GLU A 29 0.006 2.530 -19.216 1.00 0.00 O ATOM 467 OE2 GLU A 29 0.279 0.366 -19.048 1.00 0.00 O ATOM 0 H GLU A 29 -2.588 0.424 -15.780 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.614 3.147 -15.891 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.204 3.340 -17.827 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.299 2.544 -16.555 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.851 0.315 -17.659 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.567 1.209 -18.986 1.00 0.00 H new ATOM 474 N ARG A 30 -5.163 3.086 -17.984 1.00 0.00 N ATOM 475 CA ARG A 30 -6.410 3.042 -18.772 1.00 0.00 C ATOM 476 C ARG A 30 -6.298 2.084 -19.977 1.00 0.00 C ATOM 477 O ARG A 30 -5.376 2.256 -20.782 1.00 0.00 O ATOM 478 CB ARG A 30 -6.787 4.465 -19.233 1.00 0.00 C ATOM 479 CG ARG A 30 -8.303 4.643 -19.421 1.00 0.00 C ATOM 480 CD ARG A 30 -8.683 5.441 -20.674 1.00 0.00 C ATOM 481 NE ARG A 30 -8.852 4.564 -21.850 1.00 0.00 N ATOM 482 CZ ARG A 30 -9.642 4.791 -22.884 1.00 0.00 C ATOM 483 NH1 ARG A 30 -10.258 5.925 -23.069 1.00 0.00 N ATOM 484 NH2 ARG A 30 -9.848 3.855 -23.757 1.00 0.00 N ATOM 0 H ARG A 30 -4.723 4.006 -17.966 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.201 2.652 -18.131 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.428 5.188 -18.500 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.280 4.685 -20.172 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.771 3.660 -19.472 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.712 5.145 -18.544 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.609 5.987 -20.491 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.911 6.183 -20.881 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.307 3.702 -21.865 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.140 6.685 -22.399 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.858 6.052 -23.884 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.400 2.945 -23.645 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.458 4.028 -24.556 1.00 0.00 H new ATOM 498 N PRO A 31 -7.210 1.107 -20.163 1.00 0.00 N ATOM 499 CA PRO A 31 -7.170 0.198 -21.311 1.00 0.00 C ATOM 500 C PRO A 31 -7.396 0.954 -22.626 1.00 0.00 C ATOM 501 O PRO A 31 -8.335 1.740 -22.745 1.00 0.00 O ATOM 502 CB PRO A 31 -8.225 -0.881 -21.034 1.00 0.00 C ATOM 503 CG PRO A 31 -9.204 -0.184 -20.093 1.00 0.00 C ATOM 504 CD PRO A 31 -8.298 0.729 -19.274 1.00 0.00 C ATOM 0 HA PRO A 31 -6.192 -0.267 -21.432 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.714 -1.210 -21.951 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.784 -1.765 -20.573 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.958 0.381 -20.641 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.735 -0.897 -19.463 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.841 1.607 -18.924 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.920 0.215 -18.390 1.00 0.00 H new