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= 1.71 K(o=1.7,f=-7.4!) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 173:sc= 0 (180deg=-0.0535) USER MOD Single : A 15 THR OG1 : rot 35:sc= 0.106 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=-0.000694 X(o=-0.00069,f=-0.2) USER MOD Single : A 24 ASN : amide:sc= -0.0814 X(o=-0.081,f=-0.13) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 1.12 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 -14.610 -2.617 -24.973 1.00 0.00 N ATOM 59 CA PRO A 4 -15.597 -3.649 -24.633 1.00 0.00 C ATOM 60 C PRO A 4 -15.270 -4.498 -23.392 1.00 0.00 C ATOM 61 O PRO A 4 -14.197 -5.093 -23.274 1.00 0.00 O ATOM 62 CB PRO A 4 -15.745 -4.510 -25.891 1.00 0.00 C ATOM 63 CG PRO A 4 -15.493 -3.498 -27.005 1.00 0.00 C ATOM 64 CD PRO A 4 -14.386 -2.623 -26.415 1.00 0.00 C ATOM 0 HA PRO A 4 -16.528 -3.164 -24.342 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.024 -5.327 -25.912 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -16.736 -4.958 -25.964 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -15.178 -3.982 -27.929 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.387 -2.919 -27.237 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -13.401 -3.023 -26.656 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -14.428 -1.612 -26.821 1.00 0.00 H new ATOM 72 N GLY A 5 -16.228 -4.559 -22.463 1.00 0.00 N ATOM 73 CA GLY A 5 -16.154 -5.311 -21.203 1.00 0.00 C ATOM 74 C GLY A 5 -15.359 -4.650 -20.068 1.00 0.00 C ATOM 75 O GLY A 5 -15.477 -5.098 -18.927 1.00 0.00 O ATOM 0 H GLY A 5 -17.114 -4.066 -22.571 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -17.170 -5.491 -20.851 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -15.711 -6.285 -21.410 1.00 0.00 H new ATOM 79 N TRP A 6 -14.581 -3.595 -20.329 1.00 0.00 N ATOM 80 CA TRP A 6 -13.780 -2.897 -19.313 1.00 0.00 C ATOM 81 C TRP A 6 -14.603 -1.889 -18.496 1.00 0.00 C ATOM 82 O TRP A 6 -15.469 -1.184 -19.017 1.00 0.00 O ATOM 83 CB TRP A 6 -12.562 -2.229 -19.961 1.00 0.00 C ATOM 84 CG TRP A 6 -11.491 -3.160 -20.453 1.00 0.00 C ATOM 85 CD1 TRP A 6 -11.432 -3.684 -21.698 1.00 0.00 C ATOM 86 CD2 TRP A 6 -10.335 -3.706 -19.740 1.00 0.00 C ATOM 87 NE1 TRP A 6 -10.316 -4.488 -21.817 1.00 0.00 N ATOM 88 CE2 TRP A 6 -9.606 -4.546 -20.639 1.00 0.00 C ATOM 89 CE3 TRP A 6 -9.819 -3.578 -18.431 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -8.442 -5.229 -20.262 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -8.641 -4.252 -18.045 1.00 0.00 C ATOM 92 CH2 TRP A 6 -7.956 -5.079 -18.952 1.00 0.00 C ATOM 0 H TRP A 6 -14.487 -3.195 -21.263 1.00 0.00 H new ATOM 0 HA TRP A 6 -13.432 -3.648 -18.604 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -12.906 -1.625 -20.801 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -12.118 -1.545 -19.237 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -12.151 -3.501 -22.483 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -10.051 -4.978 -22.671 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -10.334 -2.955 -17.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -7.926 -5.862 -20.968 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -8.261 -4.131 -17.041 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.060 -5.597 -18.643 1.00 0.00 H new ATOM 103 N GLU A 7 -14.292 -1.793 -17.205 1.00 0.00 N ATOM 104 CA GLU A 7 -14.848 -0.854 -16.223 1.00 0.00 C ATOM 105 C GLU A 7 -13.759 -0.376 -15.245 1.00 0.00 C ATOM 106 O GLU A 7 -12.697 -0.995 -15.123 1.00 0.00 O ATOM 107 CB GLU A 7 -15.981 -1.530 -15.424 1.00 0.00 C ATOM 108 CG GLU A 7 -17.269 -1.794 -16.218 1.00 0.00 C ATOM 109 CD GLU A 7 -17.972 -0.520 -16.745 1.00 0.00 C ATOM 110 OE1 GLU A 7 -17.696 0.605 -16.255 1.00 0.00 O ATOM 111 OE2 GLU A 7 -18.860 -0.641 -17.628 1.00 0.00 O ATOM 0 H GLU A 7 -13.597 -2.410 -16.785 1.00 0.00 H new ATOM 0 HA GLU A 7 -15.242 0.006 -16.765 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.613 -2.478 -15.032 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -16.223 -0.903 -14.566 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -17.033 -2.440 -17.064 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -17.966 -2.342 -15.584 1.00 0.00 H new ATOM 118 N LYS A 8 -14.036 0.708 -14.510 1.00 0.00 N ATOM 119 CA LYS A 8 -13.201 1.166 -13.386 1.00 0.00 C ATOM 120 C LYS A 8 -13.494 0.368 -12.114 1.00 0.00 C ATOM 121 O LYS A 8 -14.636 -0.015 -11.845 1.00 0.00 O ATOM 122 CB LYS A 8 -13.366 2.674 -13.144 1.00 0.00 C ATOM 123 CG LYS A 8 -12.562 3.462 -14.185 1.00 0.00 C ATOM 124 CD LYS A 8 -12.766 4.981 -14.089 1.00 0.00 C ATOM 125 CE LYS A 8 -12.112 5.551 -12.823 1.00 0.00 C ATOM 126 NZ LYS A 8 -12.299 7.022 -12.726 1.00 0.00 N ATOM 0 H LYS A 8 -14.851 1.298 -14.677 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.161 0.987 -13.658 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.420 2.947 -13.203 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.026 2.929 -12.140 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.503 3.236 -14.062 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.846 3.127 -15.183 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.342 5.464 -14.969 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.832 5.208 -14.084 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.540 5.070 -11.943 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.047 5.318 -12.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.845 7.373 -11.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.868 7.482 -13.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.315 7.242 -12.698 1.00 0.00 H new ATOM 140 N ARG A 9 -12.441 0.145 -11.331 1.00 0.00 N ATOM 141 CA ARG A 9 -12.426 -0.616 -10.066 1.00 0.00 C ATOM 142 C ARG A 9 -11.386 -0.031 -9.091 1.00 0.00 C ATOM 143 O ARG A 9 -10.607 0.845 -9.468 1.00 0.00 O ATOM 144 CB ARG A 9 -12.195 -2.102 -10.421 1.00 0.00 C ATOM 145 CG ARG A 9 -12.654 -3.075 -9.323 1.00 0.00 C ATOM 146 CD ARG A 9 -12.763 -4.509 -9.862 1.00 0.00 C ATOM 147 NE ARG A 9 -13.161 -5.445 -8.793 1.00 0.00 N ATOM 148 CZ ARG A 9 -13.315 -6.753 -8.905 1.00 0.00 C ATOM 149 NH1 ARG A 9 -13.158 -7.383 -10.034 1.00 0.00 N ATOM 150 NH2 ARG A 9 -13.639 -7.465 -7.864 1.00 0.00 N ATOM 0 H ARG A 9 -11.518 0.508 -11.569 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.376 -0.538 -9.537 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.726 -2.333 -11.345 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.134 -2.260 -10.615 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.949 -3.049 -8.492 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.620 -2.756 -8.932 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.493 -4.543 -10.671 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -11.806 -4.817 -10.283 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.335 -5.041 -7.873 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -12.906 -6.865 -10.876 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.287 -8.394 -10.076 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.775 -7.014 -6.959 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.757 -8.474 -7.953 1.00 0.00 H new ATOM 164 N MET A 10 -11.373 -0.476 -7.833 1.00 0.00 N ATOM 165 CA MET A 10 -10.538 0.116 -6.777 1.00 0.00 C ATOM 166 C MET A 10 -10.222 -0.889 -5.656 1.00 0.00 C ATOM 167 O MET A 10 -11.087 -1.659 -5.231 1.00 0.00 O ATOM 168 CB MET A 10 -11.258 1.358 -6.206 1.00 0.00 C ATOM 169 CG MET A 10 -10.391 2.211 -5.270 1.00 0.00 C ATOM 170 SD MET A 10 -11.309 3.376 -4.221 1.00 0.00 S ATOM 171 CE MET A 10 -11.925 4.556 -5.454 1.00 0.00 C ATOM 0 H MET A 10 -11.942 -1.260 -7.513 1.00 0.00 H new ATOM 0 HA MET A 10 -9.583 0.406 -7.215 1.00 0.00 H new ATOM 0 HB2 MET A 10 -11.599 1.979 -7.034 1.00 0.00 H new ATOM 0 HB3 MET A 10 -12.146 1.033 -5.665 1.00 0.00 H new ATOM 0 HG2 MET A 10 -9.813 1.546 -4.628 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.677 2.773 -5.872 1.00 0.00 H new ATOM 0 HE1 MET A 10 -12.608 5.258 -4.976 1.00 0.00 H new ATOM 0 HE2 MET A 10 -11.086 5.103 -5.885 1.00 0.00 H new ATOM 0 HE3 MET A 10 -12.451 4.017 -6.242 1.00 0.00 H new ATOM 181 N PHE A 11 -8.975 -0.876 -5.176 1.00 0.00 N ATOM 182 CA PHE A 11 -8.505 -1.645 -4.018 1.00 0.00 C ATOM 183 C PHE A 11 -8.976 -1.029 -2.688 1.00 0.00 C ATOM 184 O PHE A 11 -9.208 0.180 -2.594 1.00 0.00 O ATOM 185 CB PHE A 11 -6.968 -1.733 -4.052 1.00 0.00 C ATOM 186 CG PHE A 11 -6.397 -2.553 -5.192 1.00 0.00 C ATOM 187 CD1 PHE A 11 -5.911 -1.926 -6.356 1.00 0.00 C ATOM 188 CD2 PHE A 11 -6.321 -3.955 -5.078 1.00 0.00 C ATOM 189 CE1 PHE A 11 -5.363 -2.694 -7.399 1.00 0.00 C ATOM 190 CE2 PHE A 11 -5.770 -4.723 -6.118 1.00 0.00 C ATOM 191 CZ PHE A 11 -5.291 -4.093 -7.281 1.00 0.00 C ATOM 0 H PHE A 11 -8.238 -0.310 -5.597 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.934 -2.645 -4.079 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -6.563 -0.723 -4.113 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.623 -2.159 -3.110 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -5.959 -0.851 -6.448 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.688 -4.442 -4.187 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.997 -2.208 -8.292 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.714 -5.797 -6.024 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.869 -4.683 -8.081 1.00 0.00 H new ATOM 231 N THR A 15 -6.614 2.707 -4.044 1.00 0.00 N ATOM 232 CA THR A 15 -5.910 2.762 -5.345 1.00 0.00 C ATOM 233 C THR A 15 -6.831 2.302 -6.476 1.00 0.00 C ATOM 234 O THR A 15 -7.453 1.244 -6.375 1.00 0.00 O ATOM 235 CB THR A 15 -4.634 1.897 -5.335 1.00 0.00 C ATOM 236 OG1 THR A 15 -3.786 2.286 -4.277 1.00 0.00 O ATOM 237 CG2 THR A 15 -3.817 2.005 -6.623 1.00 0.00 C ATOM 0 HA THR A 15 -5.621 3.800 -5.513 1.00 0.00 H new ATOM 0 HB THR A 15 -4.982 0.870 -5.223 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.328 2.558 -3.507 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.933 1.371 -6.548 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.425 1.681 -7.468 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.509 3.040 -6.773 1.00 0.00 H new ATOM 245 N VAL A 16 -6.914 3.074 -7.563 1.00 0.00 N ATOM 246 CA VAL A 16 -7.831 2.842 -8.695 1.00 0.00 C ATOM 247 C VAL A 16 -7.142 2.058 -9.819 1.00 0.00 C ATOM 248 O VAL A 16 -5.957 2.261 -10.098 1.00 0.00 O ATOM 249 CB VAL A 16 -8.402 4.187 -9.197 1.00 0.00 C ATOM 250 CG1 VAL A 16 -9.212 4.078 -10.494 1.00 0.00 C ATOM 251 CG2 VAL A 16 -9.323 4.801 -8.136 1.00 0.00 C ATOM 0 H VAL A 16 -6.331 3.902 -7.689 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.663 2.229 -8.350 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.529 4.809 -9.393 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.577 5.065 -10.779 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.577 3.683 -11.287 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.058 3.408 -10.339 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -9.719 5.748 -8.502 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -10.148 4.118 -7.931 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.758 4.973 -7.220 1.00 0.00 H new ATOM 261 N TYR A 17 -7.893 1.166 -10.467 1.00 0.00 N ATOM 262 CA TYR A 17 -7.468 0.351 -11.608 1.00 0.00 C ATOM 263 C TYR A 17 -8.643 0.069 -12.565 1.00 0.00 C ATOM 264 O TYR A 17 -9.772 0.518 -12.340 1.00 0.00 O ATOM 265 CB TYR A 17 -6.811 -0.941 -11.088 1.00 0.00 C ATOM 266 CG TYR A 17 -7.720 -1.957 -10.411 1.00 0.00 C ATOM 267 CD1 TYR A 17 -8.040 -1.821 -9.046 1.00 0.00 C ATOM 268 CD2 TYR A 17 -8.164 -3.091 -11.122 1.00 0.00 C ATOM 269 CE1 TYR A 17 -8.749 -2.840 -8.380 1.00 0.00 C ATOM 270 CE2 TYR A 17 -8.902 -4.097 -10.467 1.00 0.00 C ATOM 271 CZ TYR A 17 -9.165 -3.989 -9.087 1.00 0.00 C ATOM 272 OH TYR A 17 -9.810 -4.995 -8.438 1.00 0.00 O ATOM 0 H TYR A 17 -8.860 0.983 -10.198 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.730 0.900 -12.193 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.320 -1.433 -11.928 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.030 -0.662 -10.381 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -7.741 -0.933 -8.509 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -7.937 -3.189 -12.173 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.974 -2.742 -7.328 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.265 -4.949 -11.022 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.026 -5.709 -9.074 1.00 0.00 H new ATOM 282 N TYR A 18 -8.385 -0.670 -13.643 1.00 0.00 N ATOM 283 CA TYR A 18 -9.374 -1.082 -14.641 1.00 0.00 C ATOM 284 C TYR A 18 -9.503 -2.609 -14.675 1.00 0.00 C ATOM 285 O TYR A 18 -8.507 -3.330 -14.592 1.00 0.00 O ATOM 286 CB TYR A 18 -9.009 -0.502 -16.015 1.00 0.00 C ATOM 287 CG TYR A 18 -8.889 1.012 -16.026 1.00 0.00 C ATOM 288 CD1 TYR A 18 -10.011 1.808 -16.324 1.00 0.00 C ATOM 289 CD2 TYR A 18 -7.660 1.622 -15.707 1.00 0.00 C ATOM 290 CE1 TYR A 18 -9.902 3.213 -16.305 1.00 0.00 C ATOM 291 CE2 TYR A 18 -7.553 3.025 -15.672 1.00 0.00 C ATOM 292 CZ TYR A 18 -8.673 3.825 -15.977 1.00 0.00 C ATOM 293 OH TYR A 18 -8.561 5.180 -15.956 1.00 0.00 O ATOM 0 H TYR A 18 -7.447 -1.011 -13.854 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.350 -0.685 -14.364 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -8.064 -0.935 -16.343 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -9.766 -0.803 -16.739 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -10.955 1.342 -16.567 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.797 1.011 -15.488 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -10.761 3.823 -16.542 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -6.613 3.489 -15.412 1.00 0.00 H new ATOM 0 HH TYR A 18 -7.646 5.429 -15.709 1.00 0.00 H new ATOM 303 N PHE A 19 -10.731 -3.107 -14.802 1.00 0.00 N ATOM 304 CA PHE A 19 -11.076 -4.531 -14.785 1.00 0.00 C ATOM 305 C PHE A 19 -12.072 -4.866 -15.900 1.00 0.00 C ATOM 306 O PHE A 19 -13.009 -4.106 -16.145 1.00 0.00 O ATOM 307 CB PHE A 19 -11.620 -4.896 -13.393 1.00 0.00 C ATOM 308 CG PHE A 19 -12.314 -6.244 -13.302 1.00 0.00 C ATOM 309 CD1 PHE A 19 -13.719 -6.340 -13.405 1.00 0.00 C ATOM 310 CD2 PHE A 19 -11.552 -7.412 -13.113 1.00 0.00 C ATOM 311 CE1 PHE A 19 -14.349 -7.594 -13.305 1.00 0.00 C ATOM 312 CE2 PHE A 19 -12.182 -8.666 -13.033 1.00 0.00 C ATOM 313 CZ PHE A 19 -13.581 -8.757 -13.127 1.00 0.00 C ATOM 0 H PHE A 19 -11.547 -2.508 -14.925 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.185 -5.129 -14.977 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.793 -4.882 -12.683 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -12.322 -4.122 -13.081 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -14.311 -5.450 -13.561 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -10.477 -7.344 -13.029 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -15.425 -7.663 -13.365 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -11.591 -9.560 -12.899 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.066 -9.720 -13.062 1.00 0.00 H new ATOM 323 N ASN A 20 -11.889 -6.008 -16.564 1.00 0.00 N ATOM 324 CA ASN A 20 -12.792 -6.505 -17.597 1.00 0.00 C ATOM 325 C ASN A 20 -13.736 -7.577 -17.034 1.00 0.00 C ATOM 326 O ASN A 20 -13.293 -8.648 -16.612 1.00 0.00 O ATOM 327 CB ASN A 20 -11.984 -6.995 -18.804 1.00 0.00 C ATOM 328 CG ASN A 20 -12.885 -7.207 -20.009 1.00 0.00 C ATOM 329 OD1 ASN A 20 -13.825 -7.986 -19.983 1.00 0.00 O ATOM 330 ND2 ASN A 20 -12.663 -6.484 -21.080 1.00 0.00 N ATOM 0 H ASN A 20 -11.093 -6.623 -16.394 1.00 0.00 H new ATOM 0 HA ASN A 20 -13.430 -5.691 -17.942 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.209 -6.268 -19.048 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.479 -7.928 -18.554 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -13.275 -6.572 -21.891 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.878 -5.833 -21.102 1.00 0.00 H new ATOM 337 N HIS A 21 -15.043 -7.313 -17.063 1.00 0.00 N ATOM 338 CA HIS A 21 -16.056 -8.198 -16.473 1.00 0.00 C ATOM 339 C HIS A 21 -16.380 -9.431 -17.338 1.00 0.00 C ATOM 340 O HIS A 21 -16.933 -10.411 -16.834 1.00 0.00 O ATOM 341 CB HIS A 21 -17.299 -7.368 -16.099 1.00 0.00 C ATOM 342 CG HIS A 21 -18.334 -7.223 -17.195 1.00 0.00 C ATOM 343 ND1 HIS A 21 -19.343 -8.150 -17.485 1.00 0.00 N ATOM 344 CD2 HIS A 21 -18.453 -6.169 -18.056 1.00 0.00 C ATOM 345 CE1 HIS A 21 -20.043 -7.633 -18.509 1.00 0.00 C ATOM 346 NE2 HIS A 21 -19.531 -6.444 -18.871 1.00 0.00 N ATOM 0 H HIS A 21 -15.433 -6.477 -17.497 1.00 0.00 H new ATOM 0 HA HIS A 21 -15.642 -8.629 -15.562 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -17.774 -7.826 -15.232 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -16.973 -6.373 -15.795 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -17.825 -5.291 -18.092 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -20.895 -8.105 -18.975 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -19.880 -5.847 -19.621 1.00 0.00 H new ATOM 354 N ILE A 22 -15.996 -9.409 -18.621 1.00 0.00 N ATOM 355 CA ILE A 22 -16.248 -10.474 -19.605 1.00 0.00 C ATOM 356 C ILE A 22 -15.083 -11.477 -19.644 1.00 0.00 C ATOM 357 O ILE A 22 -15.307 -12.688 -19.710 1.00 0.00 O ATOM 358 CB ILE A 22 -16.516 -9.851 -21.001 1.00 0.00 C ATOM 359 CG1 ILE A 22 -17.679 -8.830 -20.928 1.00 0.00 C ATOM 360 CG2 ILE A 22 -16.811 -10.945 -22.047 1.00 0.00 C ATOM 361 CD1 ILE A 22 -18.013 -8.121 -22.246 1.00 0.00 C ATOM 0 H ILE A 22 -15.483 -8.622 -19.018 1.00 0.00 H new ATOM 0 HA ILE A 22 -17.136 -11.029 -19.304 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.616 -9.322 -21.315 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -18.572 -9.346 -20.576 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.432 -8.075 -20.181 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.995 -10.482 -23.016 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -15.956 -11.616 -22.123 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -17.691 -11.512 -21.743 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -18.840 -7.428 -22.087 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -17.140 -7.570 -22.594 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.298 -8.860 -22.995 1.00 0.00 H new ATOM 373 N THR A 23 -13.843 -10.984 -19.558 1.00 0.00 N ATOM 374 CA THR A 23 -12.603 -11.780 -19.699 1.00 0.00 C ATOM 375 C THR A 23 -11.833 -11.980 -18.385 1.00 0.00 C ATOM 376 O THR A 23 -10.814 -12.677 -18.370 1.00 0.00 O ATOM 377 CB THR A 23 -11.679 -11.164 -20.762 1.00 0.00 C ATOM 378 OG1 THR A 23 -11.237 -9.896 -20.338 1.00 0.00 O ATOM 379 CG2 THR A 23 -12.368 -10.983 -22.116 1.00 0.00 C ATOM 0 H THR A 23 -13.661 -9.996 -19.384 1.00 0.00 H new ATOM 0 HA THR A 23 -12.927 -12.771 -20.017 1.00 0.00 H new ATOM 0 HB THR A 23 -10.849 -11.860 -20.883 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.648 -9.510 -21.019 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.666 -10.544 -22.826 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.701 -11.952 -22.487 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.228 -10.323 -22.001 1.00 0.00 H new ATOM 387 N ASN A 24 -12.308 -11.395 -17.278 1.00 0.00 N ATOM 388 CA ASN A 24 -11.691 -11.408 -15.941 1.00 0.00 C ATOM 389 C ASN A 24 -10.269 -10.788 -15.870 1.00 0.00 C ATOM 390 O ASN A 24 -9.541 -10.994 -14.895 1.00 0.00 O ATOM 391 CB ASN A 24 -11.816 -12.827 -15.342 1.00 0.00 C ATOM 392 CG ASN A 24 -11.632 -12.867 -13.831 1.00 0.00 C ATOM 393 OD1 ASN A 24 -12.282 -12.153 -13.079 1.00 0.00 O ATOM 394 ND2 ASN A 24 -10.769 -13.723 -13.327 1.00 0.00 N ATOM 0 H ASN A 24 -13.182 -10.870 -17.290 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.250 -10.723 -15.303 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -12.796 -13.233 -15.592 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -11.074 -13.476 -15.808 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.646 -13.788 -12.317 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.223 -14.322 -13.947 1.00 0.00 H new ATOM 401 N ALA A 25 -9.861 -10.023 -16.890 1.00 0.00 N ATOM 402 CA ALA A 25 -8.577 -9.317 -16.940 1.00 0.00 C ATOM 403 C ALA A 25 -8.563 -8.057 -16.048 1.00 0.00 C ATOM 404 O ALA A 25 -9.613 -7.493 -15.736 1.00 0.00 O ATOM 405 CB ALA A 25 -8.267 -8.979 -18.405 1.00 0.00 C ATOM 0 H ALA A 25 -10.430 -9.875 -17.724 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.799 -9.966 -16.539 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.314 -8.453 -18.463 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.209 -9.899 -18.986 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.057 -8.345 -18.807 1.00 0.00 H new ATOM 411 N SER A 26 -7.375 -7.580 -15.662 1.00 0.00 N ATOM 412 CA SER A 26 -7.194 -6.294 -14.964 1.00 0.00 C ATOM 413 C SER A 26 -5.851 -5.629 -15.288 1.00 0.00 C ATOM 414 O SER A 26 -4.860 -6.308 -15.576 1.00 0.00 O ATOM 415 CB SER A 26 -7.354 -6.448 -13.444 1.00 0.00 C ATOM 416 OG SER A 26 -6.408 -7.352 -12.896 1.00 0.00 O ATOM 0 H SER A 26 -6.500 -8.078 -15.825 1.00 0.00 H new ATOM 0 HA SER A 26 -7.983 -5.639 -15.334 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.242 -5.474 -12.968 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.361 -6.798 -13.220 1.00 0.00 H new ATOM 0 HG SER A 26 -6.543 -7.420 -11.928 1.00 0.00 H new ATOM 422 N GLN A 27 -5.821 -4.293 -15.252 1.00 0.00 N ATOM 423 CA GLN A 27 -4.619 -3.472 -15.449 1.00 0.00 C ATOM 424 C GLN A 27 -4.736 -2.113 -14.733 1.00 0.00 C ATOM 425 O GLN A 27 -5.840 -1.614 -14.508 1.00 0.00 O ATOM 426 CB GLN A 27 -4.341 -3.318 -16.958 1.00 0.00 C ATOM 427 CG GLN A 27 -5.331 -2.432 -17.726 1.00 0.00 C ATOM 428 CD GLN A 27 -4.908 -2.270 -19.186 1.00 0.00 C ATOM 429 OE1 GLN A 27 -4.719 -3.226 -19.929 1.00 0.00 O ATOM 430 NE2 GLN A 27 -4.722 -1.056 -19.652 1.00 0.00 N ATOM 0 H GLN A 27 -6.657 -3.735 -15.080 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.766 -3.977 -14.996 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.339 -2.908 -17.085 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.339 -4.309 -17.412 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.328 -2.871 -17.680 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.391 -1.453 -17.251 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.875 -0.249 -19.048 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.425 -0.921 -20.618 1.00 0.00 H new ATOM 439 N PHE A 28 -3.609 -1.495 -14.371 1.00 0.00 N ATOM 440 CA PHE A 28 -3.581 -0.253 -13.591 1.00 0.00 C ATOM 441 C PHE A 28 -3.866 1.011 -14.428 1.00 0.00 C ATOM 442 O PHE A 28 -4.558 1.919 -13.964 1.00 0.00 O ATOM 443 CB PHE A 28 -2.219 -0.187 -12.885 1.00 0.00 C ATOM 444 CG PHE A 28 -1.931 1.134 -12.206 1.00 0.00 C ATOM 445 CD1 PHE A 28 -1.150 2.097 -12.867 1.00 0.00 C ATOM 446 CD2 PHE A 28 -2.464 1.410 -10.933 1.00 0.00 C ATOM 447 CE1 PHE A 28 -0.896 3.339 -12.256 1.00 0.00 C ATOM 448 CE2 PHE A 28 -2.209 2.650 -10.321 1.00 0.00 C ATOM 449 CZ PHE A 28 -1.424 3.613 -10.981 1.00 0.00 C ATOM 0 H PHE A 28 -2.682 -1.845 -14.613 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.391 -0.272 -12.862 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -2.170 -0.982 -12.141 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.435 -0.385 -13.616 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.744 1.884 -13.845 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -3.068 0.671 -10.427 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.297 4.080 -12.765 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -2.616 2.863 -9.344 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.226 4.564 -10.508 1.00 0.00 H new ATOM 459 N GLU A 29 -3.357 1.072 -15.662 1.00 0.00 N ATOM 460 CA GLU A 29 -3.492 2.228 -16.568 1.00 0.00 C ATOM 461 C GLU A 29 -4.686 2.099 -17.533 1.00 0.00 C ATOM 462 O GLU A 29 -5.190 1.000 -17.772 1.00 0.00 O ATOM 463 CB GLU A 29 -2.162 2.469 -17.306 1.00 0.00 C ATOM 464 CG GLU A 29 -1.789 1.359 -18.306 1.00 0.00 C ATOM 465 CD GLU A 29 -0.466 1.637 -19.056 1.00 0.00 C ATOM 466 OE1 GLU A 29 0.443 2.318 -18.516 1.00 0.00 O ATOM 467 OE2 GLU A 29 -0.311 1.153 -20.206 1.00 0.00 O ATOM 0 H GLU A 29 -2.827 0.304 -16.073 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.714 3.106 -15.961 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.221 3.418 -17.838 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.363 2.565 -16.571 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.705 0.412 -17.773 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.594 1.247 -19.032 1.00 0.00 H new ATOM 474 N ARG A 30 -5.130 3.220 -18.117 1.00 0.00 N ATOM 475 CA ARG A 30 -6.304 3.305 -19.009 1.00 0.00 C ATOM 476 C ARG A 30 -6.211 2.320 -20.200 1.00 0.00 C ATOM 477 O ARG A 30 -5.270 2.437 -20.994 1.00 0.00 O ATOM 478 CB ARG A 30 -6.444 4.773 -19.471 1.00 0.00 C ATOM 479 CG ARG A 30 -7.426 5.023 -20.627 1.00 0.00 C ATOM 480 CD ARG A 30 -8.896 4.736 -20.304 1.00 0.00 C ATOM 481 NE ARG A 30 -9.595 4.289 -21.524 1.00 0.00 N ATOM 482 CZ ARG A 30 -10.651 4.801 -22.118 1.00 0.00 C ATOM 483 NH1 ARG A 30 -11.306 5.827 -21.653 1.00 0.00 N ATOM 484 NH2 ARG A 30 -11.084 4.271 -23.220 1.00 0.00 N ATOM 0 H ARG A 30 -4.672 4.121 -17.981 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.200 3.005 -18.465 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.758 5.374 -18.617 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.460 5.134 -19.771 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.335 6.063 -20.942 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.129 4.406 -21.475 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.966 3.970 -19.532 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.373 5.632 -19.908 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.202 3.462 -21.973 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.006 6.274 -20.787 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.119 6.183 -22.155 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.606 3.463 -23.620 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.902 4.662 -23.687 1.00 0.00 H new ATOM 498 N PRO A 31 -7.173 1.389 -20.384 1.00 0.00 N ATOM 499 CA PRO A 31 -7.222 0.496 -21.544 1.00 0.00 C ATOM 500 C PRO A 31 -7.726 1.235 -22.795 1.00 0.00 C ATOM 501 O PRO A 31 -8.763 1.899 -22.754 1.00 0.00 O ATOM 502 CB PRO A 31 -8.148 -0.654 -21.128 1.00 0.00 C ATOM 503 CG PRO A 31 -9.120 0.018 -20.159 1.00 0.00 C ATOM 504 CD PRO A 31 -8.238 1.044 -19.450 1.00 0.00 C ATOM 0 HA PRO A 31 -6.236 0.122 -21.818 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.666 -1.085 -21.985 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.596 -1.463 -20.649 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.950 0.492 -20.683 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.552 -0.697 -19.459 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.814 1.927 -19.175 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.827 0.632 -18.528 1.00 0.00 H new