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= 1.26 K(o=1.3,f=-8.3!) 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 177:sc= 0 (180deg=-0.0136) USER MOD Single : A 15 THR OG1 : rot 37:sc= 0.105 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= -0.0036 X(o=-0.0036,f=-0.21) USER MOD Single : A 24 ASN : amide:sc= -0.0801 X(o=-0.08,f=-0.19) 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 -14.551 -2.610 -25.028 1.00 0.00 N ATOM 59 CA PRO A 4 -15.531 -3.620 -24.612 1.00 0.00 C ATOM 60 C PRO A 4 -15.143 -4.444 -23.373 1.00 0.00 C ATOM 61 O PRO A 4 -14.039 -4.984 -23.271 1.00 0.00 O ATOM 62 CB PRO A 4 -15.755 -4.511 -25.837 1.00 0.00 C ATOM 63 CG PRO A 4 -15.529 -3.540 -26.993 1.00 0.00 C ATOM 64 CD PRO A 4 -14.383 -2.671 -26.477 1.00 0.00 C ATOM 0 HA PRO A 4 -16.440 -3.115 -24.286 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.055 -5.346 -25.865 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -16.759 -4.935 -25.853 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -15.261 -4.060 -27.913 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.420 -2.950 -27.208 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -13.417 -3.101 -26.741 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -14.419 -1.674 -26.917 1.00 0.00 H new ATOM 72 N GLY A 5 -16.085 -4.552 -22.432 1.00 0.00 N ATOM 73 CA GLY A 5 -15.964 -5.307 -21.178 1.00 0.00 C ATOM 74 C GLY A 5 -15.254 -4.586 -20.024 1.00 0.00 C ATOM 75 O GLY A 5 -15.425 -5.000 -18.877 1.00 0.00 O ATOM 0 H GLY A 5 -16.993 -4.097 -22.526 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -16.965 -5.584 -20.846 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -15.429 -6.234 -21.385 1.00 0.00 H new ATOM 79 N TRP A 6 -14.495 -3.516 -20.281 1.00 0.00 N ATOM 80 CA TRP A 6 -13.711 -2.796 -19.264 1.00 0.00 C ATOM 81 C TRP A 6 -14.536 -1.769 -18.469 1.00 0.00 C ATOM 82 O TRP A 6 -15.346 -1.027 -19.027 1.00 0.00 O ATOM 83 CB TRP A 6 -12.503 -2.124 -19.926 1.00 0.00 C ATOM 84 CG TRP A 6 -11.465 -3.056 -20.475 1.00 0.00 C ATOM 85 CD1 TRP A 6 -11.440 -3.527 -21.743 1.00 0.00 C ATOM 86 CD2 TRP A 6 -10.328 -3.684 -19.800 1.00 0.00 C ATOM 87 NE1 TRP A 6 -10.358 -4.363 -21.915 1.00 0.00 N ATOM 88 CE2 TRP A 6 -9.664 -4.533 -20.738 1.00 0.00 C ATOM 89 CE3 TRP A 6 -9.799 -3.648 -18.490 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -8.574 -5.338 -20.390 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -8.674 -4.423 -18.140 1.00 0.00 C ATOM 92 CH2 TRP A 6 -8.069 -5.277 -19.081 1.00 0.00 C ATOM 0 H TRP A 6 -14.405 -3.117 -21.215 1.00 0.00 H new ATOM 0 HA TRP A 6 -13.375 -3.536 -18.537 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -12.862 -1.490 -20.737 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -12.028 -1.469 -19.195 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -12.162 -3.284 -22.508 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -10.104 -4.800 -22.801 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -10.263 -3.018 -17.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -8.127 -5.998 -21.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -8.272 -4.361 -17.139 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.221 -5.882 -18.798 1.00 0.00 H new ATOM 103 N GLU A 7 -14.283 -1.689 -17.161 1.00 0.00 N ATOM 104 CA GLU A 7 -14.871 -0.720 -16.221 1.00 0.00 C ATOM 105 C GLU A 7 -13.886 -0.394 -15.074 1.00 0.00 C ATOM 106 O GLU A 7 -13.025 -1.212 -14.735 1.00 0.00 O ATOM 107 CB GLU A 7 -16.201 -1.293 -15.690 1.00 0.00 C ATOM 108 CG GLU A 7 -16.999 -0.303 -14.827 1.00 0.00 C ATOM 109 CD GLU A 7 -18.434 -0.790 -14.528 1.00 0.00 C ATOM 110 OE1 GLU A 7 -18.655 -2.006 -14.300 1.00 0.00 O ATOM 111 OE2 GLU A 7 -19.366 0.055 -14.492 1.00 0.00 O ATOM 0 H GLU A 7 -13.632 -2.326 -16.702 1.00 0.00 H new ATOM 0 HA GLU A 7 -15.071 0.220 -16.735 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -16.816 -1.603 -16.535 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -15.992 -2.187 -15.103 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -16.472 -0.141 -13.887 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -17.046 0.660 -15.336 1.00 0.00 H new ATOM 118 N LYS A 8 -13.999 0.793 -14.457 1.00 0.00 N ATOM 119 CA LYS A 8 -13.183 1.194 -13.299 1.00 0.00 C ATOM 120 C LYS A 8 -13.531 0.413 -12.030 1.00 0.00 C ATOM 121 O LYS A 8 -14.693 0.092 -11.761 1.00 0.00 O ATOM 122 CB LYS A 8 -13.279 2.706 -13.038 1.00 0.00 C ATOM 123 CG LYS A 8 -12.427 3.465 -14.058 1.00 0.00 C ATOM 124 CD LYS A 8 -12.488 4.991 -13.902 1.00 0.00 C ATOM 125 CE LYS A 8 -11.725 5.449 -12.652 1.00 0.00 C ATOM 126 NZ LYS A 8 -11.790 6.922 -12.481 1.00 0.00 N ATOM 0 H LYS A 8 -14.665 1.508 -14.750 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.153 0.949 -13.558 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.317 3.030 -13.105 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.939 2.932 -12.027 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.391 3.141 -13.965 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.756 3.198 -15.062 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.064 5.467 -14.786 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.528 5.312 -13.835 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.142 4.961 -11.771 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.683 5.136 -12.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.264 7.196 -11.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.369 7.387 -13.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.783 7.217 -12.386 1.00 0.00 H new ATOM 140 N ARG A 9 -12.494 0.157 -11.238 1.00 0.00 N ATOM 141 CA ARG A 9 -12.508 -0.534 -9.934 1.00 0.00 C ATOM 142 C ARG A 9 -11.418 0.041 -9.009 1.00 0.00 C ATOM 143 O ARG A 9 -10.603 0.858 -9.441 1.00 0.00 O ATOM 144 CB ARG A 9 -12.365 -2.046 -10.209 1.00 0.00 C ATOM 145 CG ARG A 9 -12.723 -2.935 -9.007 1.00 0.00 C ATOM 146 CD ARG A 9 -12.915 -4.402 -9.410 1.00 0.00 C ATOM 147 NE ARG A 9 -14.210 -4.627 -10.081 1.00 0.00 N ATOM 148 CZ ARG A 9 -14.731 -5.800 -10.391 1.00 0.00 C ATOM 149 NH1 ARG A 9 -15.914 -5.870 -10.930 1.00 0.00 N ATOM 150 NH2 ARG A 9 -14.099 -6.919 -10.173 1.00 0.00 N ATOM 0 H ARG A 9 -11.551 0.443 -11.501 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.445 -0.374 -9.400 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -13.005 -2.314 -11.050 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.338 -2.255 -10.510 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.934 -2.866 -8.258 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.637 -2.565 -8.543 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -12.105 -4.704 -10.074 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -12.852 -5.033 -8.523 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.753 -3.800 -10.328 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.442 -5.017 -11.114 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.313 -6.778 -11.168 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.171 -6.907 -9.750 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.533 -7.807 -10.425 1.00 0.00 H new ATOM 164 N MET A 10 -11.395 -0.347 -7.733 1.00 0.00 N ATOM 165 CA MET A 10 -10.477 0.211 -6.731 1.00 0.00 C ATOM 166 C MET A 10 -10.213 -0.775 -5.579 1.00 0.00 C ATOM 167 O MET A 10 -11.126 -1.458 -5.110 1.00 0.00 O ATOM 168 CB MET A 10 -11.069 1.527 -6.187 1.00 0.00 C ATOM 169 CG MET A 10 -10.065 2.350 -5.370 1.00 0.00 C ATOM 170 SD MET A 10 -10.747 3.828 -4.570 1.00 0.00 S ATOM 171 CE MET A 10 -11.650 3.060 -3.195 1.00 0.00 C ATOM 0 H MET A 10 -12.017 -1.064 -7.360 1.00 0.00 H new ATOM 0 HA MET A 10 -9.517 0.403 -7.211 1.00 0.00 H new ATOM 0 HB2 MET A 10 -11.428 2.129 -7.022 1.00 0.00 H new ATOM 0 HB3 MET A 10 -11.934 1.299 -5.564 1.00 0.00 H new ATOM 0 HG2 MET A 10 -9.633 1.708 -4.603 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.250 2.655 -6.027 1.00 0.00 H new ATOM 0 HE1 MET A 10 -12.088 3.837 -2.568 1.00 0.00 H new ATOM 0 HE2 MET A 10 -12.442 2.424 -3.590 1.00 0.00 H new ATOM 0 HE3 MET A 10 -10.963 2.458 -2.600 1.00 0.00 H new ATOM 181 N PHE A 11 -8.961 -0.840 -5.121 1.00 0.00 N ATOM 182 CA PHE A 11 -8.541 -1.591 -3.932 1.00 0.00 C ATOM 183 C PHE A 11 -8.952 -0.878 -2.632 1.00 0.00 C ATOM 184 O PHE A 11 -9.091 0.347 -2.595 1.00 0.00 O ATOM 185 CB PHE A 11 -7.018 -1.809 -3.971 1.00 0.00 C ATOM 186 CG PHE A 11 -6.532 -2.739 -5.069 1.00 0.00 C ATOM 187 CD1 PHE A 11 -6.031 -2.223 -6.279 1.00 0.00 C ATOM 188 CD2 PHE A 11 -6.557 -4.133 -4.866 1.00 0.00 C ATOM 189 CE1 PHE A 11 -5.560 -3.093 -7.279 1.00 0.00 C ATOM 190 CE2 PHE A 11 -6.083 -5.002 -5.865 1.00 0.00 C ATOM 191 CZ PHE A 11 -5.586 -4.483 -7.072 1.00 0.00 C ATOM 0 H PHE A 11 -8.188 -0.358 -5.579 1.00 0.00 H new ATOM 0 HA PHE A 11 -9.047 -2.557 -3.943 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -6.530 -0.842 -4.092 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.698 -2.209 -3.009 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.008 -1.155 -6.440 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.941 -4.535 -3.940 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.178 -2.693 -8.207 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -6.101 -6.070 -5.704 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.224 -5.151 -7.840 1.00 0.00 H new ATOM 231 N THR A 15 -6.367 2.619 -4.150 1.00 0.00 N ATOM 232 CA THR A 15 -5.666 2.558 -5.452 1.00 0.00 C ATOM 233 C THR A 15 -6.632 2.127 -6.557 1.00 0.00 C ATOM 234 O THR A 15 -7.269 1.078 -6.451 1.00 0.00 O ATOM 235 CB THR A 15 -4.465 1.596 -5.410 1.00 0.00 C ATOM 236 OG1 THR A 15 -3.584 1.963 -4.370 1.00 0.00 O ATOM 237 CG2 THR A 15 -3.651 1.590 -6.705 1.00 0.00 C ATOM 0 HA THR A 15 -5.290 3.559 -5.666 1.00 0.00 H new ATOM 0 HB THR A 15 -4.889 0.604 -5.256 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.101 2.281 -3.600 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.820 0.892 -6.609 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.289 1.283 -7.534 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.264 2.591 -6.896 1.00 0.00 H new ATOM 245 N VAL A 16 -6.738 2.920 -7.627 1.00 0.00 N ATOM 246 CA VAL A 16 -7.715 2.742 -8.719 1.00 0.00 C ATOM 247 C VAL A 16 -7.103 1.953 -9.881 1.00 0.00 C ATOM 248 O VAL A 16 -5.926 2.121 -10.208 1.00 0.00 O ATOM 249 CB VAL A 16 -8.253 4.116 -9.174 1.00 0.00 C ATOM 250 CG1 VAL A 16 -9.115 4.063 -10.441 1.00 0.00 C ATOM 251 CG2 VAL A 16 -9.106 4.757 -8.070 1.00 0.00 C ATOM 0 H VAL A 16 -6.132 3.728 -7.767 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.557 2.157 -8.349 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.361 4.704 -9.391 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.453 5.068 -10.693 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.526 3.661 -11.265 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.979 3.422 -10.266 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -9.475 5.724 -8.411 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.950 4.107 -7.839 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.499 4.895 -7.175 1.00 0.00 H new ATOM 261 N TYR A 17 -7.908 1.090 -10.503 1.00 0.00 N ATOM 262 CA TYR A 17 -7.543 0.253 -11.648 1.00 0.00 C ATOM 263 C TYR A 17 -8.749 -0.002 -12.572 1.00 0.00 C ATOM 264 O TYR A 17 -9.859 0.475 -12.326 1.00 0.00 O ATOM 265 CB TYR A 17 -6.913 -1.055 -11.134 1.00 0.00 C ATOM 266 CG TYR A 17 -7.834 -2.028 -10.414 1.00 0.00 C ATOM 267 CD1 TYR A 17 -8.072 -1.882 -9.033 1.00 0.00 C ATOM 268 CD2 TYR A 17 -8.373 -3.134 -11.104 1.00 0.00 C ATOM 269 CE1 TYR A 17 -8.797 -2.865 -8.333 1.00 0.00 C ATOM 270 CE2 TYR A 17 -9.119 -4.106 -10.412 1.00 0.00 C ATOM 271 CZ TYR A 17 -9.304 -3.990 -9.018 1.00 0.00 C ATOM 272 OH TYR A 17 -9.958 -4.968 -8.337 1.00 0.00 O ATOM 0 H TYR A 17 -8.875 0.949 -10.210 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.807 0.777 -12.258 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.469 -1.574 -11.984 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.098 -0.796 -10.458 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -7.697 -1.014 -8.510 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.213 -3.235 -12.167 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.965 -2.758 -7.272 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.549 -4.940 -10.947 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.242 -5.668 -8.962 1.00 0.00 H new ATOM 282 N TYR A 18 -8.532 -0.753 -13.650 1.00 0.00 N ATOM 283 CA TYR A 18 -9.539 -1.141 -14.637 1.00 0.00 C ATOM 284 C TYR A 18 -9.665 -2.668 -14.675 1.00 0.00 C ATOM 285 O TYR A 18 -8.660 -3.383 -14.707 1.00 0.00 O ATOM 286 CB TYR A 18 -9.181 -0.544 -16.008 1.00 0.00 C ATOM 287 CG TYR A 18 -9.133 0.976 -16.013 1.00 0.00 C ATOM 288 CD1 TYR A 18 -10.246 1.718 -16.453 1.00 0.00 C ATOM 289 CD2 TYR A 18 -7.992 1.649 -15.530 1.00 0.00 C ATOM 290 CE1 TYR A 18 -10.224 3.123 -16.387 1.00 0.00 C ATOM 291 CE2 TYR A 18 -7.981 3.053 -15.429 1.00 0.00 C ATOM 292 CZ TYR A 18 -9.104 3.794 -15.853 1.00 0.00 C ATOM 293 OH TYR A 18 -9.122 5.149 -15.740 1.00 0.00 O ATOM 0 H TYR A 18 -7.608 -1.125 -13.870 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.514 -0.743 -14.356 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -8.212 -0.931 -16.322 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -9.912 -0.879 -16.744 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -11.116 1.209 -16.841 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -7.120 1.083 -15.235 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -11.069 3.691 -16.747 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -7.116 3.561 -15.028 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.276 5.456 -15.353 1.00 0.00 H new ATOM 303 N PHE A 19 -10.899 -3.171 -14.669 1.00 0.00 N ATOM 304 CA PHE A 19 -11.242 -4.595 -14.683 1.00 0.00 C ATOM 305 C PHE A 19 -12.176 -4.913 -15.855 1.00 0.00 C ATOM 306 O PHE A 19 -13.087 -4.140 -16.158 1.00 0.00 O ATOM 307 CB PHE A 19 -11.856 -4.992 -13.332 1.00 0.00 C ATOM 308 CG PHE A 19 -12.491 -6.373 -13.307 1.00 0.00 C ATOM 309 CD1 PHE A 19 -11.698 -7.504 -13.040 1.00 0.00 C ATOM 310 CD2 PHE A 19 -13.869 -6.535 -13.562 1.00 0.00 C ATOM 311 CE1 PHE A 19 -12.275 -8.787 -13.018 1.00 0.00 C ATOM 312 CE2 PHE A 19 -14.450 -7.816 -13.520 1.00 0.00 C ATOM 313 CZ PHE A 19 -13.652 -8.942 -13.252 1.00 0.00 C ATOM 0 H PHE A 19 -11.724 -2.572 -14.654 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.337 -5.186 -14.828 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -11.079 -4.950 -12.568 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -12.611 -4.254 -13.060 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -10.641 -7.387 -12.851 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -14.480 -5.674 -13.790 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -11.660 -9.653 -12.821 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -15.509 -7.934 -13.694 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.097 -9.926 -13.226 1.00 0.00 H new ATOM 323 N ASN A 20 -11.960 -6.055 -16.507 1.00 0.00 N ATOM 324 CA ASN A 20 -12.776 -6.539 -17.613 1.00 0.00 C ATOM 325 C ASN A 20 -13.729 -7.650 -17.149 1.00 0.00 C ATOM 326 O ASN A 20 -13.292 -8.735 -16.758 1.00 0.00 O ATOM 327 CB ASN A 20 -11.854 -6.979 -18.753 1.00 0.00 C ATOM 328 CG ASN A 20 -12.626 -7.260 -20.031 1.00 0.00 C ATOM 329 OD1 ASN A 20 -13.626 -7.961 -20.047 1.00 0.00 O ATOM 330 ND2 ASN A 20 -12.205 -6.704 -21.139 1.00 0.00 N ATOM 0 H ASN A 20 -11.192 -6.683 -16.272 1.00 0.00 H new ATOM 0 HA ASN A 20 -13.415 -5.738 -17.986 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.113 -6.202 -18.940 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.309 -7.874 -18.454 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.712 -6.857 -22.011 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.370 -6.118 -21.130 1.00 0.00 H new ATOM 337 N HIS A 21 -15.040 -7.406 -17.232 1.00 0.00 N ATOM 338 CA HIS A 21 -16.064 -8.341 -16.743 1.00 0.00 C ATOM 339 C HIS A 21 -16.305 -9.544 -17.676 1.00 0.00 C ATOM 340 O HIS A 21 -16.836 -10.568 -17.239 1.00 0.00 O ATOM 341 CB HIS A 21 -17.351 -7.559 -16.418 1.00 0.00 C ATOM 342 CG HIS A 21 -18.328 -7.414 -17.567 1.00 0.00 C ATOM 343 ND1 HIS A 21 -19.280 -8.367 -17.945 1.00 0.00 N ATOM 344 CD2 HIS A 21 -18.438 -6.338 -18.399 1.00 0.00 C ATOM 345 CE1 HIS A 21 -19.939 -7.842 -18.993 1.00 0.00 C ATOM 346 NE2 HIS A 21 -19.453 -6.624 -19.286 1.00 0.00 N ATOM 0 H HIS A 21 -15.424 -6.554 -17.640 1.00 0.00 H new ATOM 0 HA HIS A 21 -15.692 -8.799 -15.826 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -17.859 -8.055 -15.591 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -17.074 -6.564 -16.071 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -17.844 -5.436 -18.368 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -20.744 -8.330 -19.523 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -19.780 -6.015 -20.037 1.00 0.00 H new ATOM 354 N ILE A 22 -15.874 -9.447 -18.938 1.00 0.00 N ATOM 355 CA ILE A 22 -16.040 -10.475 -19.980 1.00 0.00 C ATOM 356 C ILE A 22 -14.872 -11.474 -19.953 1.00 0.00 C ATOM 357 O ILE A 22 -15.080 -12.682 -20.089 1.00 0.00 O ATOM 358 CB ILE A 22 -16.189 -9.799 -21.368 1.00 0.00 C ATOM 359 CG1 ILE A 22 -17.382 -8.810 -21.362 1.00 0.00 C ATOM 360 CG2 ILE A 22 -16.362 -10.847 -22.486 1.00 0.00 C ATOM 361 CD1 ILE A 22 -17.594 -8.031 -22.665 1.00 0.00 C ATOM 0 H ILE A 22 -15.381 -8.621 -19.278 1.00 0.00 H new ATOM 0 HA ILE A 22 -16.950 -11.042 -19.781 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.273 -9.243 -21.570 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -18.292 -9.366 -21.138 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.237 -8.096 -20.551 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.464 -10.341 -23.446 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -15.490 -11.500 -22.511 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -17.255 -11.441 -22.293 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -18.452 -7.368 -22.557 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -16.704 -7.441 -22.885 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -17.776 -8.730 -23.481 1.00 0.00 H new ATOM 373 N THR A 23 -13.647 -10.979 -19.742 1.00 0.00 N ATOM 374 CA THR A 23 -12.395 -11.761 -19.814 1.00 0.00 C ATOM 375 C THR A 23 -11.766 -12.062 -18.446 1.00 0.00 C ATOM 376 O THR A 23 -10.792 -12.814 -18.370 1.00 0.00 O ATOM 377 CB THR A 23 -11.366 -11.046 -20.706 1.00 0.00 C ATOM 378 OG1 THR A 23 -10.946 -9.858 -20.083 1.00 0.00 O ATOM 379 CG2 THR A 23 -11.911 -10.653 -22.080 1.00 0.00 C ATOM 0 H THR A 23 -13.489 -9.998 -19.510 1.00 0.00 H new ATOM 0 HA THR A 23 -12.674 -12.722 -20.247 1.00 0.00 H new ATOM 0 HB THR A 23 -10.553 -11.759 -20.846 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.289 -9.405 -20.652 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.129 -10.154 -22.652 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.235 -11.547 -22.612 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.757 -9.977 -21.956 1.00 0.00 H new ATOM 387 N ASN A 24 -12.306 -11.486 -17.363 1.00 0.00 N ATOM 388 CA ASN A 24 -11.767 -11.513 -15.994 1.00 0.00 C ATOM 389 C ASN A 24 -10.347 -10.903 -15.846 1.00 0.00 C ATOM 390 O ASN A 24 -9.670 -11.127 -14.839 1.00 0.00 O ATOM 391 CB ASN A 24 -11.938 -12.930 -15.402 1.00 0.00 C ATOM 392 CG ASN A 24 -11.854 -12.967 -13.882 1.00 0.00 C ATOM 393 OD1 ASN A 24 -12.540 -12.241 -13.175 1.00 0.00 O ATOM 394 ND2 ASN A 24 -11.039 -13.833 -13.320 1.00 0.00 N ATOM 0 H ASN A 24 -13.178 -10.960 -17.421 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.358 -10.830 -15.384 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -12.902 -13.332 -15.715 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -11.170 -13.583 -15.817 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.983 -13.895 -12.303 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.463 -14.443 -13.901 1.00 0.00 H new ATOM 401 N ALA A 25 -9.883 -10.135 -16.840 1.00 0.00 N ATOM 402 CA ALA A 25 -8.593 -9.440 -16.823 1.00 0.00 C ATOM 403 C ALA A 25 -8.625 -8.147 -15.979 1.00 0.00 C ATOM 404 O ALA A 25 -9.691 -7.582 -15.722 1.00 0.00 O ATOM 405 CB ALA A 25 -8.174 -9.157 -18.272 1.00 0.00 C ATOM 0 H ALA A 25 -10.409 -9.977 -17.699 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.855 -10.083 -16.342 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.215 -8.639 -18.279 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.083 -10.098 -18.815 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.927 -8.532 -18.753 1.00 0.00 H new ATOM 411 N SER A 26 -7.454 -7.647 -15.580 1.00 0.00 N ATOM 412 CA SER A 26 -7.296 -6.350 -14.902 1.00 0.00 C ATOM 413 C SER A 26 -5.954 -5.679 -15.226 1.00 0.00 C ATOM 414 O SER A 26 -4.952 -6.353 -15.488 1.00 0.00 O ATOM 415 CB SER A 26 -7.469 -6.492 -13.382 1.00 0.00 C ATOM 416 OG SER A 26 -6.508 -7.371 -12.820 1.00 0.00 O ATOM 0 H SER A 26 -6.571 -8.137 -15.719 1.00 0.00 H new ATOM 0 HA SER A 26 -8.085 -5.703 -15.285 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.382 -5.512 -12.914 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.471 -6.862 -13.164 1.00 0.00 H new ATOM 0 HG SER A 26 -6.649 -7.434 -11.852 1.00 0.00 H new ATOM 422 N GLN A 27 -5.934 -4.342 -15.215 1.00 0.00 N ATOM 423 CA GLN A 27 -4.728 -3.520 -15.384 1.00 0.00 C ATOM 424 C GLN A 27 -4.870 -2.158 -14.678 1.00 0.00 C ATOM 425 O GLN A 27 -5.978 -1.650 -14.509 1.00 0.00 O ATOM 426 CB GLN A 27 -4.400 -3.370 -16.882 1.00 0.00 C ATOM 427 CG GLN A 27 -5.374 -2.493 -17.686 1.00 0.00 C ATOM 428 CD GLN A 27 -4.892 -2.297 -19.122 1.00 0.00 C ATOM 429 OE1 GLN A 27 -4.574 -3.232 -19.847 1.00 0.00 O ATOM 430 NE2 GLN A 27 -4.804 -1.072 -19.591 1.00 0.00 N ATOM 0 H GLN A 27 -6.779 -3.785 -15.085 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.889 -4.026 -14.906 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.398 -2.952 -16.977 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.375 -4.362 -17.332 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.361 -2.955 -17.692 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.478 -1.523 -17.200 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.064 -0.281 -19.002 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.476 -0.913 -20.543 1.00 0.00 H new ATOM 439 N PHE A 28 -3.756 -1.549 -14.267 1.00 0.00 N ATOM 440 CA PHE A 28 -3.748 -0.302 -13.492 1.00 0.00 C ATOM 441 C PHE A 28 -4.074 0.950 -14.332 1.00 0.00 C ATOM 442 O PHE A 28 -4.778 1.847 -13.864 1.00 0.00 O ATOM 443 CB PHE A 28 -2.375 -0.205 -12.812 1.00 0.00 C ATOM 444 CG PHE A 28 -2.085 1.131 -12.161 1.00 0.00 C ATOM 445 CD1 PHE A 28 -1.307 2.082 -12.845 1.00 0.00 C ATOM 446 CD2 PHE A 28 -2.603 1.430 -10.888 1.00 0.00 C ATOM 447 CE1 PHE A 28 -1.041 3.331 -12.255 1.00 0.00 C ATOM 448 CE2 PHE A 28 -2.336 2.678 -10.297 1.00 0.00 C ATOM 449 CZ PHE A 28 -1.555 3.628 -10.979 1.00 0.00 C ATOM 0 H PHE A 28 -2.823 -1.910 -14.464 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.546 -0.332 -12.750 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -2.304 -0.986 -12.055 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.602 -0.408 -13.553 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.913 1.853 -13.824 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -3.205 0.702 -10.365 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.443 4.061 -12.781 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -2.731 2.907 -9.318 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.350 4.586 -10.524 1.00 0.00 H new ATOM 459 N GLU A 29 -3.586 1.013 -15.573 1.00 0.00 N ATOM 460 CA GLU A 29 -3.726 2.173 -16.471 1.00 0.00 C ATOM 461 C GLU A 29 -4.949 2.074 -17.404 1.00 0.00 C ATOM 462 O GLU A 29 -5.415 0.977 -17.725 1.00 0.00 O ATOM 463 CB GLU A 29 -2.412 2.394 -17.241 1.00 0.00 C ATOM 464 CG GLU A 29 -2.094 1.288 -18.266 1.00 0.00 C ATOM 465 CD GLU A 29 -0.656 1.377 -18.826 1.00 0.00 C ATOM 466 OE1 GLU A 29 -0.111 0.329 -19.256 1.00 0.00 O ATOM 467 OE2 GLU A 29 -0.054 2.481 -18.865 1.00 0.00 O ATOM 0 H GLU A 29 -3.069 0.242 -15.996 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.919 3.051 -15.855 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.463 3.352 -17.759 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.591 2.461 -16.527 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.235 0.314 -17.797 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.804 1.350 -19.091 1.00 0.00 H new ATOM 474 N ARG A 30 -5.467 3.220 -17.867 1.00 0.00 N ATOM 475 CA ARG A 30 -6.707 3.310 -18.663 1.00 0.00 C ATOM 476 C ARG A 30 -6.581 2.573 -20.018 1.00 0.00 C ATOM 477 O ARG A 30 -5.716 2.941 -20.818 1.00 0.00 O ATOM 478 CB ARG A 30 -7.101 4.796 -18.785 1.00 0.00 C ATOM 479 CG ARG A 30 -8.411 5.037 -19.560 1.00 0.00 C ATOM 480 CD ARG A 30 -8.147 5.424 -21.024 1.00 0.00 C ATOM 481 NE ARG A 30 -9.025 4.700 -21.955 1.00 0.00 N ATOM 482 CZ ARG A 30 -10.168 5.078 -22.487 1.00 0.00 C ATOM 483 NH1 ARG A 30 -10.759 6.201 -22.195 1.00 0.00 N ATOM 484 NH2 ARG A 30 -10.747 4.293 -23.341 1.00 0.00 N ATOM 0 H ARG A 30 -5.032 4.127 -17.698 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.520 2.790 -18.156 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.200 5.218 -17.785 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.294 5.336 -19.280 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.023 4.136 -19.527 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.981 5.828 -19.072 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.295 6.497 -21.147 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.106 5.215 -21.272 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.702 3.772 -22.228 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.336 6.840 -21.522 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.645 6.442 -22.639 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.316 3.402 -23.588 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.633 4.566 -23.765 1.00 0.00 H new ATOM 498 N PRO A 31 -7.411 1.545 -20.304 1.00 0.00 N ATOM 499 CA PRO A 31 -7.260 0.681 -21.481 1.00 0.00 C ATOM 500 C PRO A 31 -7.626 1.389 -22.795 1.00 0.00 C ATOM 501 O PRO A 31 -8.645 2.076 -22.885 1.00 0.00 O ATOM 502 CB PRO A 31 -8.146 -0.542 -21.214 1.00 0.00 C ATOM 503 CG PRO A 31 -9.234 0.017 -20.301 1.00 0.00 C ATOM 504 CD PRO A 31 -8.468 1.020 -19.449 1.00 0.00 C ATOM 0 HA PRO A 31 -6.217 0.395 -21.618 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.562 -0.948 -22.136 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.590 -1.347 -20.733 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -10.034 0.494 -20.868 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.694 -0.763 -19.694 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -9.123 1.819 -19.103 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.052 0.542 -18.562 1.00 0.00 H new