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 Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -176:sc= 0 (180deg=-0.0265) USER MOD Single : A 15 THR OG1 : rot 39:sc= 0.132 USER MOD Single : A 17 TYR OH : rot 180:sc= 0.492 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 1.14 K(o=1.1,f=-8.2!) USER MOD Single : A 21 HIS : no HD1:sc=-0.00706 X(o=-0.0071,f=-0.24) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 1.11 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 -14.390 -3.186 -25.081 1.00 0.00 N ATOM 59 CA PRO A 4 -15.483 -4.003 -24.550 1.00 0.00 C ATOM 60 C PRO A 4 -15.178 -4.677 -23.202 1.00 0.00 C ATOM 61 O PRO A 4 -14.122 -5.285 -23.005 1.00 0.00 O ATOM 62 CB PRO A 4 -15.798 -5.035 -25.640 1.00 0.00 C ATOM 63 CG PRO A 4 -15.415 -4.287 -26.913 1.00 0.00 C ATOM 64 CD PRO A 4 -14.168 -3.517 -26.482 1.00 0.00 C ATOM 0 HA PRO A 4 -16.337 -3.364 -24.323 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.218 -5.949 -25.515 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -16.850 -5.322 -25.637 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -15.206 -4.969 -27.737 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.210 -3.619 -27.246 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -13.269 -4.121 -26.606 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -14.033 -2.618 -27.083 1.00 0.00 H new ATOM 72 N GLY A 5 -16.137 -4.584 -22.278 1.00 0.00 N ATOM 73 CA GLY A 5 -16.120 -5.229 -20.958 1.00 0.00 C ATOM 74 C GLY A 5 -15.359 -4.497 -19.844 1.00 0.00 C ATOM 75 O GLY A 5 -15.543 -4.842 -18.676 1.00 0.00 O ATOM 0 H GLY A 5 -16.983 -4.035 -22.433 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -17.151 -5.366 -20.633 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -15.687 -6.223 -21.070 1.00 0.00 H new ATOM 79 N TRP A 6 -14.535 -3.493 -20.153 1.00 0.00 N ATOM 80 CA TRP A 6 -13.732 -2.756 -19.163 1.00 0.00 C ATOM 81 C TRP A 6 -14.541 -1.710 -18.376 1.00 0.00 C ATOM 82 O TRP A 6 -15.324 -0.946 -18.946 1.00 0.00 O ATOM 83 CB TRP A 6 -12.543 -2.092 -19.859 1.00 0.00 C ATOM 84 CG TRP A 6 -11.503 -3.022 -20.405 1.00 0.00 C ATOM 85 CD1 TRP A 6 -11.453 -3.457 -21.681 1.00 0.00 C ATOM 86 CD2 TRP A 6 -10.381 -3.672 -19.724 1.00 0.00 C ATOM 87 NE1 TRP A 6 -10.367 -4.286 -21.860 1.00 0.00 N ATOM 88 CE2 TRP A 6 -9.705 -4.499 -20.672 1.00 0.00 C ATOM 89 CE3 TRP A 6 -9.872 -3.667 -18.405 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -8.628 -5.320 -20.326 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -8.754 -4.453 -18.059 1.00 0.00 C ATOM 92 CH2 TRP A 6 -8.140 -5.289 -19.009 1.00 0.00 C ATOM 0 H TRP A 6 -14.402 -3.162 -21.108 1.00 0.00 H new ATOM 0 HA TRP A 6 -13.383 -3.485 -18.431 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -12.921 -1.480 -20.678 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -12.063 -1.416 -19.151 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -12.162 -3.193 -22.452 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -10.090 -4.689 -22.755 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -10.346 -3.053 -17.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -8.177 -5.970 -21.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -8.364 -4.413 -17.053 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.298 -5.904 -18.727 1.00 0.00 H new ATOM 103 N GLU A 7 -14.303 -1.638 -17.065 1.00 0.00 N ATOM 104 CA GLU A 7 -14.889 -0.666 -16.128 1.00 0.00 C ATOM 105 C GLU A 7 -13.905 -0.331 -14.984 1.00 0.00 C ATOM 106 O GLU A 7 -13.065 -1.157 -14.614 1.00 0.00 O ATOM 107 CB GLU A 7 -16.221 -1.240 -15.599 1.00 0.00 C ATOM 108 CG GLU A 7 -16.997 -0.271 -14.694 1.00 0.00 C ATOM 109 CD GLU A 7 -18.438 -0.738 -14.381 1.00 0.00 C ATOM 110 OE1 GLU A 7 -18.772 -1.940 -14.531 1.00 0.00 O ATOM 111 OE2 GLU A 7 -19.263 0.112 -13.957 1.00 0.00 O ATOM 0 H GLU A 7 -13.666 -2.286 -16.601 1.00 0.00 H new ATOM 0 HA GLU A 7 -15.087 0.274 -16.642 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -16.850 -1.514 -16.446 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -16.017 -2.156 -15.044 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -16.453 -0.146 -13.758 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -17.037 0.708 -15.173 1.00 0.00 H new ATOM 118 N LYS A 8 -13.994 0.877 -14.406 1.00 0.00 N ATOM 119 CA LYS A 8 -13.174 1.308 -13.260 1.00 0.00 C ATOM 120 C LYS A 8 -13.553 0.575 -11.971 1.00 0.00 C ATOM 121 O LYS A 8 -14.730 0.315 -11.704 1.00 0.00 O ATOM 122 CB LYS A 8 -13.275 2.827 -13.048 1.00 0.00 C ATOM 123 CG LYS A 8 -12.440 3.554 -14.105 1.00 0.00 C ATOM 124 CD LYS A 8 -12.606 5.079 -14.085 1.00 0.00 C ATOM 125 CE LYS A 8 -11.920 5.692 -12.860 1.00 0.00 C ATOM 126 NZ LYS A 8 -12.069 7.171 -12.832 1.00 0.00 N ATOM 0 H LYS A 8 -14.647 1.593 -14.725 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.142 1.051 -13.500 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.316 3.144 -13.112 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.923 3.088 -12.050 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.388 3.311 -13.954 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.715 3.181 -15.092 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.183 5.506 -14.994 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.666 5.333 -14.077 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.347 5.266 -11.952 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.861 5.432 -12.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.593 7.552 -11.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.640 7.579 -13.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.079 7.418 -12.800 1.00 0.00 H new ATOM 140 N ARG A 9 -12.541 0.307 -11.148 1.00 0.00 N ATOM 141 CA ARG A 9 -12.652 -0.296 -9.803 1.00 0.00 C ATOM 142 C ARG A 9 -11.554 0.211 -8.855 1.00 0.00 C ATOM 143 O ARG A 9 -10.495 0.646 -9.302 1.00 0.00 O ATOM 144 CB ARG A 9 -12.659 -1.833 -9.948 1.00 0.00 C ATOM 145 CG ARG A 9 -13.116 -2.547 -8.665 1.00 0.00 C ATOM 146 CD ARG A 9 -13.505 -4.007 -8.932 1.00 0.00 C ATOM 147 NE ARG A 9 -14.094 -4.635 -7.731 1.00 0.00 N ATOM 148 CZ ARG A 9 -13.460 -5.133 -6.683 1.00 0.00 C ATOM 149 NH1 ARG A 9 -12.161 -5.175 -6.594 1.00 0.00 N ATOM 150 NH2 ARG A 9 -14.138 -5.612 -5.679 1.00 0.00 N ATOM 0 H ARG A 9 -11.575 0.510 -11.403 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.590 0.012 -9.341 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -13.318 -2.114 -10.770 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.658 -2.174 -10.212 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.316 -2.514 -7.926 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.967 -2.017 -8.237 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.219 -4.051 -9.755 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -12.625 -4.569 -9.244 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.112 -4.691 -7.708 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -11.586 -4.813 -7.355 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.719 -5.570 -5.764 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -15.158 -5.603 -5.701 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.649 -5.996 -4.870 1.00 0.00 H new ATOM 164 N MET A 10 -11.816 0.193 -7.546 1.00 0.00 N ATOM 165 CA MET A 10 -10.844 0.534 -6.494 1.00 0.00 C ATOM 166 C MET A 10 -10.306 -0.689 -5.736 1.00 0.00 C ATOM 167 O MET A 10 -11.059 -1.608 -5.406 1.00 0.00 O ATOM 168 CB MET A 10 -11.441 1.548 -5.506 1.00 0.00 C ATOM 169 CG MET A 10 -11.660 2.914 -6.162 1.00 0.00 C ATOM 170 SD MET A 10 -12.233 4.224 -5.042 1.00 0.00 S ATOM 171 CE MET A 10 -13.913 3.642 -4.674 1.00 0.00 C ATOM 0 H MET A 10 -12.731 -0.065 -7.175 1.00 0.00 H new ATOM 0 HA MET A 10 -9.993 0.982 -7.008 1.00 0.00 H new ATOM 0 HB2 MET A 10 -12.390 1.170 -5.126 1.00 0.00 H new ATOM 0 HB3 MET A 10 -10.775 1.658 -4.650 1.00 0.00 H new ATOM 0 HG2 MET A 10 -10.724 3.233 -6.621 1.00 0.00 H new ATOM 0 HG3 MET A 10 -12.387 2.801 -6.966 1.00 0.00 H new ATOM 0 HE1 MET A 10 -14.425 4.377 -4.052 1.00 0.00 H new ATOM 0 HE2 MET A 10 -14.464 3.508 -5.605 1.00 0.00 H new ATOM 0 HE3 MET A 10 -13.861 2.691 -4.143 1.00 0.00 H new ATOM 181 N PHE A 11 -9.007 -0.680 -5.430 1.00 0.00 N ATOM 182 CA PHE A 11 -8.361 -1.639 -4.527 1.00 0.00 C ATOM 183 C PHE A 11 -8.742 -1.335 -3.064 1.00 0.00 C ATOM 184 O PHE A 11 -9.145 -0.215 -2.732 1.00 0.00 O ATOM 185 CB PHE A 11 -6.831 -1.574 -4.698 1.00 0.00 C ATOM 186 CG PHE A 11 -6.286 -2.155 -5.990 1.00 0.00 C ATOM 187 CD1 PHE A 11 -5.667 -1.326 -6.945 1.00 0.00 C ATOM 188 CD2 PHE A 11 -6.335 -3.546 -6.206 1.00 0.00 C ATOM 189 CE1 PHE A 11 -5.095 -1.885 -8.102 1.00 0.00 C ATOM 190 CE2 PHE A 11 -5.777 -4.103 -7.372 1.00 0.00 C ATOM 191 CZ PHE A 11 -5.155 -3.273 -8.319 1.00 0.00 C ATOM 0 H PHE A 11 -8.359 0.009 -5.811 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.704 -2.643 -4.777 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -6.521 -0.531 -4.631 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.368 -2.098 -3.862 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -5.631 -0.258 -6.789 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.803 -4.188 -5.474 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.609 -1.247 -8.825 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.827 -5.169 -7.539 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.724 -3.700 -9.212 1.00 0.00 H new ATOM 231 N THR A 15 -6.720 2.816 -4.103 1.00 0.00 N ATOM 232 CA THR A 15 -6.090 3.109 -5.412 1.00 0.00 C ATOM 233 C THR A 15 -6.982 2.631 -6.563 1.00 0.00 C ATOM 234 O THR A 15 -7.633 1.592 -6.452 1.00 0.00 O ATOM 235 CB THR A 15 -4.697 2.458 -5.515 1.00 0.00 C ATOM 236 OG1 THR A 15 -3.893 2.845 -4.424 1.00 0.00 O ATOM 237 CG2 THR A 15 -3.928 2.826 -6.786 1.00 0.00 C ATOM 0 HA THR A 15 -5.970 4.190 -5.488 1.00 0.00 H new ATOM 0 HB THR A 15 -4.890 1.385 -5.527 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.439 2.880 -3.611 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.959 2.328 -6.782 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.496 2.508 -7.660 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.781 3.905 -6.823 1.00 0.00 H new ATOM 245 N VAL A 16 -7.011 3.358 -7.685 1.00 0.00 N ATOM 246 CA VAL A 16 -7.908 3.097 -8.828 1.00 0.00 C ATOM 247 C VAL A 16 -7.219 2.240 -9.897 1.00 0.00 C ATOM 248 O VAL A 16 -6.039 2.429 -10.200 1.00 0.00 O ATOM 249 CB VAL A 16 -8.415 4.430 -9.421 1.00 0.00 C ATOM 250 CG1 VAL A 16 -9.204 4.263 -10.724 1.00 0.00 C ATOM 251 CG2 VAL A 16 -9.336 5.153 -8.431 1.00 0.00 C ATOM 0 H VAL A 16 -6.401 4.162 -7.832 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.766 2.530 -8.467 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.512 5.004 -9.627 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.528 5.241 -11.081 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.570 3.794 -11.476 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.077 3.636 -10.543 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -9.680 6.089 -8.871 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -10.195 4.521 -8.205 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.789 5.364 -7.512 1.00 0.00 H new ATOM 261 N TYR A 17 -7.978 1.314 -10.481 1.00 0.00 N ATOM 262 CA TYR A 17 -7.589 0.450 -11.599 1.00 0.00 C ATOM 263 C TYR A 17 -8.793 0.141 -12.511 1.00 0.00 C ATOM 264 O TYR A 17 -9.904 0.634 -12.291 1.00 0.00 O ATOM 265 CB TYR A 17 -6.934 -0.828 -11.042 1.00 0.00 C ATOM 266 CG TYR A 17 -7.865 -1.876 -10.450 1.00 0.00 C ATOM 267 CD1 TYR A 17 -8.356 -1.739 -9.136 1.00 0.00 C ATOM 268 CD2 TYR A 17 -8.190 -3.024 -11.201 1.00 0.00 C ATOM 269 CE1 TYR A 17 -9.147 -2.756 -8.567 1.00 0.00 C ATOM 270 CE2 TYR A 17 -8.996 -4.033 -10.642 1.00 0.00 C ATOM 271 CZ TYR A 17 -9.458 -3.909 -9.316 1.00 0.00 C ATOM 272 OH TYR A 17 -10.189 -4.907 -8.755 1.00 0.00 O ATOM 0 H TYR A 17 -8.933 1.135 -10.171 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.861 0.967 -12.224 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.364 -1.295 -11.845 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.219 -0.535 -10.273 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -8.125 -0.852 -8.564 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -7.819 -3.130 -12.210 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.515 -2.652 -7.557 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.260 -4.901 -11.228 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.314 -5.627 -9.408 1.00 0.00 H new ATOM 282 N TYR A 18 -8.575 -0.667 -13.549 1.00 0.00 N ATOM 283 CA TYR A 18 -9.578 -1.079 -14.532 1.00 0.00 C ATOM 284 C TYR A 18 -9.697 -2.608 -14.568 1.00 0.00 C ATOM 285 O TYR A 18 -8.687 -3.315 -14.607 1.00 0.00 O ATOM 286 CB TYR A 18 -9.219 -0.500 -15.911 1.00 0.00 C ATOM 287 CG TYR A 18 -9.115 1.018 -15.934 1.00 0.00 C ATOM 288 CD1 TYR A 18 -10.199 1.797 -16.380 1.00 0.00 C ATOM 289 CD2 TYR A 18 -7.934 1.650 -15.491 1.00 0.00 C ATOM 290 CE1 TYR A 18 -10.120 3.201 -16.336 1.00 0.00 C ATOM 291 CE2 TYR A 18 -7.860 3.055 -15.425 1.00 0.00 C ATOM 292 CZ TYR A 18 -8.963 3.834 -15.833 1.00 0.00 C ATOM 293 OH TYR A 18 -8.919 5.191 -15.740 1.00 0.00 O ATOM 0 H TYR A 18 -7.656 -1.069 -13.736 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.553 -0.686 -14.244 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -8.269 -0.924 -16.236 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -9.973 -0.814 -16.633 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -11.091 1.317 -16.756 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -7.082 1.053 -15.201 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -10.949 3.797 -16.689 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -6.962 3.534 -15.063 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.053 5.466 -15.373 1.00 0.00 H new ATOM 303 N PHE A 19 -10.928 -3.119 -14.572 1.00 0.00 N ATOM 304 CA PHE A 19 -11.262 -4.548 -14.606 1.00 0.00 C ATOM 305 C PHE A 19 -12.215 -4.855 -15.766 1.00 0.00 C ATOM 306 O PHE A 19 -13.140 -4.088 -16.038 1.00 0.00 O ATOM 307 CB PHE A 19 -11.851 -4.974 -13.251 1.00 0.00 C ATOM 308 CG PHE A 19 -12.495 -6.353 -13.234 1.00 0.00 C ATOM 309 CD1 PHE A 19 -13.889 -6.499 -13.389 1.00 0.00 C ATOM 310 CD2 PHE A 19 -11.694 -7.499 -13.067 1.00 0.00 C ATOM 311 CE1 PHE A 19 -14.475 -7.777 -13.353 1.00 0.00 C ATOM 312 CE2 PHE A 19 -12.278 -8.779 -13.046 1.00 0.00 C ATOM 313 CZ PHE A 19 -13.670 -8.919 -13.186 1.00 0.00 C ATOM 0 H PHE A 19 -11.757 -2.525 -14.551 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.355 -5.127 -14.778 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -11.058 -4.951 -12.504 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -12.596 -4.238 -12.948 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -14.509 -5.627 -13.536 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -10.625 -7.395 -12.954 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -15.545 -7.882 -13.454 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -11.657 -9.654 -12.922 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.120 -9.900 -13.165 1.00 0.00 H new ATOM 323 N ASN A 20 -12.000 -5.983 -16.442 1.00 0.00 N ATOM 324 CA ASN A 20 -12.835 -6.457 -17.540 1.00 0.00 C ATOM 325 C ASN A 20 -13.818 -7.534 -17.056 1.00 0.00 C ATOM 326 O ASN A 20 -13.407 -8.632 -16.679 1.00 0.00 O ATOM 327 CB ASN A 20 -11.926 -6.944 -18.674 1.00 0.00 C ATOM 328 CG ASN A 20 -12.708 -7.172 -19.955 1.00 0.00 C ATOM 329 OD1 ASN A 20 -13.758 -7.795 -19.971 1.00 0.00 O ATOM 330 ND2 ASN A 20 -12.242 -6.647 -21.060 1.00 0.00 N ATOM 0 H ASN A 20 -11.220 -6.607 -16.234 1.00 0.00 H new ATOM 0 HA ASN A 20 -13.451 -5.644 -17.924 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.140 -6.210 -18.852 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.436 -7.871 -18.376 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.756 -6.758 -21.934 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.365 -6.126 -21.047 1.00 0.00 H new ATOM 337 N HIS A 21 -15.123 -7.253 -17.109 1.00 0.00 N ATOM 338 CA HIS A 21 -16.160 -8.172 -16.616 1.00 0.00 C ATOM 339 C HIS A 21 -16.412 -9.379 -17.542 1.00 0.00 C ATOM 340 O HIS A 21 -16.963 -10.391 -17.102 1.00 0.00 O ATOM 341 CB HIS A 21 -17.439 -7.375 -16.295 1.00 0.00 C ATOM 342 CG HIS A 21 -18.431 -7.248 -17.434 1.00 0.00 C ATOM 343 ND1 HIS A 21 -19.380 -8.212 -17.792 1.00 0.00 N ATOM 344 CD2 HIS A 21 -18.563 -6.179 -18.271 1.00 0.00 C ATOM 345 CE1 HIS A 21 -20.055 -7.702 -18.836 1.00 0.00 C ATOM 346 NE2 HIS A 21 -19.586 -6.481 -19.144 1.00 0.00 N ATOM 0 H HIS A 21 -15.493 -6.384 -17.494 1.00 0.00 H new ATOM 0 HA HIS A 21 -15.795 -8.627 -15.695 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -17.940 -7.850 -15.451 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -17.151 -6.374 -15.973 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -17.979 -5.271 -18.253 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -20.860 -8.202 -19.354 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -19.928 -5.881 -19.895 1.00 0.00 H new ATOM 354 N ILE A 22 -15.975 -9.298 -18.804 1.00 0.00 N ATOM 355 CA ILE A 22 -16.153 -10.333 -19.835 1.00 0.00 C ATOM 356 C ILE A 22 -14.995 -11.344 -19.808 1.00 0.00 C ATOM 357 O ILE A 22 -15.218 -12.550 -19.933 1.00 0.00 O ATOM 358 CB ILE A 22 -16.302 -9.667 -21.230 1.00 0.00 C ATOM 359 CG1 ILE A 22 -17.500 -8.686 -21.232 1.00 0.00 C ATOM 360 CG2 ILE A 22 -16.466 -10.722 -22.341 1.00 0.00 C ATOM 361 CD1 ILE A 22 -17.699 -7.903 -22.536 1.00 0.00 C ATOM 0 H ILE A 22 -15.470 -8.482 -19.150 1.00 0.00 H new ATOM 0 HA ILE A 22 -17.066 -10.890 -19.624 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.389 -9.108 -21.435 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -18.410 -9.248 -21.022 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.369 -7.975 -20.416 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.568 -10.223 -23.305 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -15.590 -11.371 -22.359 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -17.356 -11.320 -22.146 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -18.562 -7.244 -22.437 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -16.810 -7.307 -22.742 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -17.867 -8.600 -23.357 1.00 0.00 H new ATOM 373 N THR A 23 -13.763 -10.862 -19.609 1.00 0.00 N ATOM 374 CA THR A 23 -12.522 -11.664 -19.689 1.00 0.00 C ATOM 375 C THR A 23 -11.862 -11.932 -18.329 1.00 0.00 C ATOM 376 O THR A 23 -10.918 -12.722 -18.248 1.00 0.00 O ATOM 377 CB THR A 23 -11.506 -10.998 -20.631 1.00 0.00 C ATOM 378 OG1 THR A 23 -11.041 -9.800 -20.058 1.00 0.00 O ATOM 379 CG2 THR A 23 -12.086 -10.637 -22.000 1.00 0.00 C ATOM 0 H THR A 23 -13.590 -9.883 -19.382 1.00 0.00 H new ATOM 0 HA THR A 23 -12.827 -12.633 -20.085 1.00 0.00 H new ATOM 0 HB THR A 23 -10.711 -11.731 -20.771 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.393 -9.379 -20.661 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.313 -10.171 -22.611 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.443 -11.541 -22.494 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.915 -9.941 -21.872 1.00 0.00 H new ATOM 387 N ASN A 24 -12.346 -11.293 -17.256 1.00 0.00 N ATOM 388 CA ASN A 24 -11.772 -11.282 -15.901 1.00 0.00 C ATOM 389 C ASN A 24 -10.334 -10.716 -15.801 1.00 0.00 C ATOM 390 O ASN A 24 -9.663 -10.901 -14.780 1.00 0.00 O ATOM 391 CB ASN A 24 -11.971 -12.647 -15.209 1.00 0.00 C ATOM 392 CG ASN A 24 -13.418 -13.109 -15.225 1.00 0.00 C ATOM 393 OD1 ASN A 24 -14.294 -12.512 -14.612 1.00 0.00 O ATOM 394 ND2 ASN A 24 -13.724 -14.185 -15.918 1.00 0.00 N ATOM 0 H ASN A 24 -13.199 -10.737 -17.312 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.343 -10.548 -15.332 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.350 -13.394 -15.704 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -11.627 -12.580 -14.177 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.688 -14.519 -15.943 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.998 -14.685 -16.430 1.00 0.00 H new ATOM 401 N ALA A 25 -9.855 -10.011 -16.832 1.00 0.00 N ATOM 402 CA ALA A 25 -8.569 -9.309 -16.823 1.00 0.00 C ATOM 403 C ALA A 25 -8.606 -8.029 -15.959 1.00 0.00 C ATOM 404 O ALA A 25 -9.673 -7.462 -15.710 1.00 0.00 O ATOM 405 CB ALA A 25 -8.171 -9.005 -18.274 1.00 0.00 C ATOM 0 H ALA A 25 -10.361 -9.911 -17.712 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.817 -9.950 -16.364 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.215 -8.482 -18.287 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.082 -9.938 -18.830 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.934 -8.379 -18.737 1.00 0.00 H new ATOM 411 N SER A 26 -7.439 -7.543 -15.525 1.00 0.00 N ATOM 412 CA SER A 26 -7.292 -6.250 -14.834 1.00 0.00 C ATOM 413 C SER A 26 -5.960 -5.560 -15.154 1.00 0.00 C ATOM 414 O SER A 26 -4.953 -6.222 -15.426 1.00 0.00 O ATOM 415 CB SER A 26 -7.463 -6.400 -13.315 1.00 0.00 C ATOM 416 OG SER A 26 -6.523 -7.301 -12.756 1.00 0.00 O ATOM 0 H SER A 26 -6.556 -8.040 -15.643 1.00 0.00 H new ATOM 0 HA SER A 26 -8.091 -5.612 -15.212 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.355 -5.424 -12.841 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.472 -6.750 -13.098 1.00 0.00 H new ATOM 0 HG SER A 26 -6.666 -7.365 -11.789 1.00 0.00 H new ATOM 422 N GLN A 27 -5.955 -4.223 -15.128 1.00 0.00 N ATOM 423 CA GLN A 27 -4.769 -3.384 -15.348 1.00 0.00 C ATOM 424 C GLN A 27 -4.884 -2.021 -14.639 1.00 0.00 C ATOM 425 O GLN A 27 -5.984 -1.520 -14.409 1.00 0.00 O ATOM 426 CB GLN A 27 -4.517 -3.236 -16.861 1.00 0.00 C ATOM 427 CG GLN A 27 -5.573 -2.436 -17.636 1.00 0.00 C ATOM 428 CD GLN A 27 -5.135 -2.236 -19.086 1.00 0.00 C ATOM 429 OE1 GLN A 27 -5.030 -3.166 -19.877 1.00 0.00 O ATOM 430 NE2 GLN A 27 -4.835 -1.021 -19.487 1.00 0.00 N ATOM 0 H GLN A 27 -6.798 -3.678 -14.948 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.906 -3.877 -14.901 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.548 -2.758 -17.004 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.449 -4.232 -17.299 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.528 -2.960 -17.607 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.726 -1.468 -17.159 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.917 -0.236 -18.841 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.520 -0.863 -20.444 1.00 0.00 H new ATOM 439 N PHE A 28 -3.747 -1.410 -14.288 1.00 0.00 N ATOM 440 CA PHE A 28 -3.691 -0.150 -13.535 1.00 0.00 C ATOM 441 C PHE A 28 -3.894 1.100 -14.416 1.00 0.00 C ATOM 442 O PHE A 28 -4.632 2.011 -14.037 1.00 0.00 O ATOM 443 CB PHE A 28 -2.355 -0.114 -12.777 1.00 0.00 C ATOM 444 CG PHE A 28 -2.004 1.238 -12.190 1.00 0.00 C ATOM 445 CD1 PHE A 28 -1.146 2.101 -12.898 1.00 0.00 C ATOM 446 CD2 PHE A 28 -2.550 1.649 -10.959 1.00 0.00 C ATOM 447 CE1 PHE A 28 -0.835 3.370 -12.380 1.00 0.00 C ATOM 448 CE2 PHE A 28 -2.235 2.917 -10.438 1.00 0.00 C ATOM 449 CZ PHE A 28 -1.377 3.778 -11.148 1.00 0.00 C ATOM 0 H PHE A 28 -2.826 -1.781 -14.522 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.524 -0.121 -12.832 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -2.388 -0.848 -11.972 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.558 -0.420 -13.455 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.726 1.787 -13.842 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -3.211 0.991 -10.415 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.180 4.031 -12.928 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -2.652 3.230 -9.492 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.135 4.751 -10.747 1.00 0.00 H new ATOM 459 N GLU A 29 -3.264 1.144 -15.594 1.00 0.00 N ATOM 460 CA GLU A 29 -3.395 2.254 -16.556 1.00 0.00 C ATOM 461 C GLU A 29 -4.653 2.104 -17.430 1.00 0.00 C ATOM 462 O GLU A 29 -5.188 1.002 -17.570 1.00 0.00 O ATOM 463 CB GLU A 29 -2.108 2.385 -17.390 1.00 0.00 C ATOM 464 CG GLU A 29 -1.858 1.208 -18.349 1.00 0.00 C ATOM 465 CD GLU A 29 -0.482 1.296 -19.048 1.00 0.00 C ATOM 466 OE1 GLU A 29 0.165 0.237 -19.252 1.00 0.00 O ATOM 467 OE2 GLU A 29 -0.035 2.409 -19.425 1.00 0.00 O ATOM 0 H GLU A 29 -2.640 0.403 -15.915 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.526 3.183 -16.001 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.155 3.307 -17.969 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.258 2.476 -16.714 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.921 0.272 -17.794 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.644 1.185 -19.103 1.00 0.00 H new ATOM 474 N ARG A 30 -5.138 3.196 -18.037 1.00 0.00 N ATOM 475 CA ARG A 30 -6.423 3.209 -18.762 1.00 0.00 C ATOM 476 C ARG A 30 -6.412 2.293 -20.011 1.00 0.00 C ATOM 477 O ARG A 30 -5.544 2.475 -20.871 1.00 0.00 O ATOM 478 CB ARG A 30 -6.794 4.653 -19.145 1.00 0.00 C ATOM 479 CG ARG A 30 -8.311 4.805 -19.364 1.00 0.00 C ATOM 480 CD ARG A 30 -8.661 5.757 -20.510 1.00 0.00 C ATOM 481 NE ARG A 30 -8.540 5.083 -21.815 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.691 5.626 -23.007 1.00 0.00 C ATOM 483 NH1 ARG A 30 -8.887 6.903 -23.182 1.00 0.00 N ATOM 484 NH2 ARG A 30 -8.655 4.864 -24.057 1.00 0.00 N ATOM 0 H ARG A 30 -4.655 4.094 -18.041 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.182 2.807 -18.091 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.468 5.334 -18.359 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.263 4.938 -20.054 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.742 3.825 -19.569 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.770 5.169 -18.445 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.678 6.128 -20.381 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.000 6.623 -20.482 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.315 4.088 -21.794 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.929 7.528 -22.377 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.998 7.277 -24.124 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.511 3.859 -23.953 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.770 5.270 -24.986 1.00 0.00 H new ATOM 498 N PRO A 31 -7.369 1.354 -20.162 1.00 0.00 N ATOM 499 CA PRO A 31 -7.520 0.520 -21.357 1.00 0.00 C ATOM 500 C PRO A 31 -7.711 1.296 -22.666 1.00 0.00 C ATOM 501 O PRO A 31 -8.317 2.369 -22.687 1.00 0.00 O ATOM 502 CB PRO A 31 -8.721 -0.387 -21.076 1.00 0.00 C ATOM 503 CG PRO A 31 -8.696 -0.538 -19.565 1.00 0.00 C ATOM 504 CD PRO A 31 -8.217 0.833 -19.100 1.00 0.00 C ATOM 0 HA PRO A 31 -6.596 -0.034 -21.524 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.653 0.061 -21.421 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.625 -1.349 -21.578 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.681 -0.780 -19.166 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -8.020 -1.332 -19.248 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -9.061 1.497 -18.916 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.663 0.754 -18.164 1.00 0.00 H new