USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 0 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 1 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 49:sc= 0.691 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -6.12! C(o=-6.1!,f=-5.9!) USER MOD Single : A 9 GLN : amide:sc= -0.135 K(o=-0.13,f=-1.6) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0279 X(o=-0.028,f=-0.18) USER MOD Single : A 14 GLN : amide:sc= -0.199 K(o=-0.2,f=-1.2) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.866 16.753 1.053 1.00 0.00 N ATOM 2 CA THR A 1 -9.311 15.999 -0.095 1.00 0.00 C ATOM 3 C THR A 1 -7.749 15.741 0.115 1.00 0.00 C ATOM 4 O THR A 1 -6.935 16.622 -0.334 1.00 0.00 O ATOM 5 CB THR A 1 -9.439 16.820 -1.473 1.00 0.00 C ATOM 6 OG1 THR A 1 -8.918 18.138 -1.347 1.00 0.00 O ATOM 7 CG2 THR A 1 -10.869 16.999 -2.043 1.00 0.00 C ATOM 0 H1 THR A 1 -10.883 16.914 0.904 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.727 16.207 1.927 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.379 17.668 1.135 1.00 0.00 H new ATOM 0 HA THR A 1 -9.878 15.070 -0.149 1.00 0.00 H new ATOM 0 HB THR A 1 -8.873 16.189 -2.158 1.00 0.00 H new ATOM 0 HG1 THR A 1 -8.033 18.101 -0.928 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.822 17.568 -2.972 1.00 0.00 H new ATOM 0 HG22 THR A 1 -11.308 16.021 -2.239 1.00 0.00 H new ATOM 0 HG23 THR A 1 -11.484 17.535 -1.320 1.00 0.00 H new ATOM 8 N ARG A 2 -7.351 14.652 0.754 1.00 0.00 N ATOM 9 CA ARG A 2 -6.111 14.240 1.479 1.00 0.00 C ATOM 10 C ARG A 2 -4.756 14.016 0.609 1.00 0.00 C ATOM 11 O ARG A 2 -3.727 13.673 1.302 1.00 0.00 O ATOM 12 CB ARG A 2 -6.280 12.983 2.480 1.00 0.00 C ATOM 13 CG ARG A 2 -7.021 13.062 3.850 1.00 0.00 C ATOM 14 CD ARG A 2 -8.195 12.053 3.971 1.00 0.00 C ATOM 15 NE ARG A 2 -7.762 10.620 4.000 1.00 0.00 N ATOM 16 CZ ARG A 2 -8.220 9.634 4.766 1.00 0.00 C ATOM 17 NH1 ARG A 2 -9.112 9.778 5.707 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.756 8.446 4.560 1.00 0.00 N ATOM 0 H ARG A 2 -8.009 13.874 0.793 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.967 15.156 2.052 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.778 12.201 1.907 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.273 12.627 2.697 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.307 12.877 4.653 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.404 14.073 3.991 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.757 12.271 4.879 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.876 12.200 3.132 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.020 10.367 3.348 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.509 10.698 5.897 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.413 8.970 6.253 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.062 8.289 3.829 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.084 7.665 5.128 1.00 0.00 H new ATOM 19 N TYR A 3 -4.700 14.255 -0.685 1.00 0.00 N ATOM 20 CA TYR A 3 -3.788 13.905 -1.806 1.00 0.00 C ATOM 21 C TYR A 3 -2.842 15.110 -2.274 1.00 0.00 C ATOM 22 O TYR A 3 -2.997 15.651 -3.422 1.00 0.00 O ATOM 23 CB TYR A 3 -4.720 13.534 -2.996 1.00 0.00 C ATOM 24 CG TYR A 3 -5.724 12.403 -2.760 1.00 0.00 C ATOM 25 CD1 TYR A 3 -5.302 11.178 -2.232 1.00 0.00 C ATOM 26 CD2 TYR A 3 -7.089 12.630 -2.963 1.00 0.00 C ATOM 27 CE1 TYR A 3 -6.235 10.192 -1.920 1.00 0.00 C ATOM 28 CE2 TYR A 3 -8.020 11.644 -2.649 1.00 0.00 C ATOM 29 CZ TYR A 3 -7.594 10.445 -2.081 1.00 0.00 C ATOM 30 OH TYR A 3 -8.512 9.517 -1.677 1.00 0.00 O ATOM 0 H TYR A 3 -5.453 14.823 -1.072 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.123 13.104 -1.482 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.275 14.427 -3.284 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.094 13.261 -3.845 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.250 10.997 -2.066 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -7.422 13.575 -3.365 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.904 9.232 -1.553 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.069 11.808 -2.845 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.416 9.850 -1.859 1.00 0.00 H new ATOM 31 N LEU A 4 -1.973 15.575 -1.380 1.00 0.00 N ATOM 32 CA LEU A 4 -0.755 16.432 -1.403 1.00 0.00 C ATOM 33 C LEU A 4 0.253 15.808 -2.477 1.00 0.00 C ATOM 34 O LEU A 4 -0.234 15.346 -3.560 1.00 0.00 O ATOM 35 CB LEU A 4 -0.102 16.739 0.041 1.00 0.00 C ATOM 36 CG LEU A 4 -0.786 16.957 1.458 1.00 0.00 C ATOM 37 CD1 LEU A 4 -1.038 18.434 1.801 1.00 0.00 C ATOM 38 CD2 LEU A 4 -2.099 16.176 1.683 1.00 0.00 C ATOM 0 H LEU A 4 -2.136 15.305 -0.410 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.037 17.438 -1.713 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.599 15.920 0.201 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.491 17.640 -0.115 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.034 16.547 2.132 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.507 18.505 2.782 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.090 18.972 1.812 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.696 18.874 1.052 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.485 16.393 2.679 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.833 16.476 0.935 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.906 15.107 1.594 1.00 0.00 H new ATOM 39 N ARG A 5 1.544 15.820 -2.189 1.00 0.00 N ATOM 40 CA ARG A 5 2.747 15.069 -2.643 1.00 0.00 C ATOM 41 C ARG A 5 2.575 13.518 -2.304 1.00 0.00 C ATOM 42 O ARG A 5 2.484 12.689 -3.268 1.00 0.00 O ATOM 43 CB ARG A 5 4.198 15.603 -2.213 1.00 0.00 C ATOM 44 CG ARG A 5 4.985 16.656 -3.064 1.00 0.00 C ATOM 45 CD ARG A 5 5.834 16.011 -4.190 1.00 0.00 C ATOM 46 NE ARG A 5 6.462 16.999 -5.122 1.00 0.00 N ATOM 47 CZ ARG A 5 7.696 17.496 -5.090 1.00 0.00 C ATOM 48 NH1 ARG A 5 8.567 17.260 -4.148 1.00 0.00 N ATOM 49 NH2 ARG A 5 8.056 18.273 -6.058 1.00 0.00 N ATOM 0 H ARG A 5 1.848 16.493 -1.486 1.00 0.00 H new ATOM 0 HA ARG A 5 2.763 15.253 -3.717 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.094 16.023 -1.213 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.841 14.727 -2.125 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.279 17.359 -3.506 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.638 17.231 -2.408 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.619 15.405 -3.737 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.202 15.335 -4.766 1.00 0.00 H new ATOM 0 HE ARG A 5 5.867 17.335 -5.880 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.319 16.656 -3.364 1.00 0.00 H new ATOM 0 HH12 ARG A 5 9.496 17.679 -4.195 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.402 18.486 -6.811 1.00 0.00 H new ATOM 0 HH22 ARG A 5 8.994 18.673 -6.069 1.00 0.00 H new ATOM 50 N ILE A 6 2.656 13.161 -1.026 1.00 0.00 N ATOM 51 CA ILE A 6 2.834 11.879 -0.287 1.00 0.00 C ATOM 52 C ILE A 6 1.520 11.684 0.609 1.00 0.00 C ATOM 53 O ILE A 6 1.110 12.653 1.333 1.00 0.00 O ATOM 54 CB ILE A 6 4.062 11.468 0.673 1.00 0.00 C ATOM 55 CG1 ILE A 6 4.121 12.137 2.104 1.00 0.00 C ATOM 56 CG2 ILE A 6 5.475 11.690 0.033 1.00 0.00 C ATOM 57 CD1 ILE A 6 4.463 11.266 3.338 1.00 0.00 C ATOM 0 H ILE A 6 2.585 13.909 -0.336 1.00 0.00 H new ATOM 0 HA ILE A 6 3.066 11.249 -1.146 1.00 0.00 H new ATOM 0 HB ILE A 6 3.833 10.410 0.800 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.855 12.942 2.059 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.151 12.599 2.289 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.247 11.390 0.742 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.562 11.091 -0.874 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.601 12.744 -0.215 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.459 11.887 4.234 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.721 10.475 3.442 1.00 0.00 H new ATOM 0 HD13 ILE A 6 5.450 10.823 3.208 1.00 0.00 H new ATOM 58 N HIS A 7 0.821 10.558 0.465 1.00 0.00 N ATOM 59 CA HIS A 7 -0.430 9.928 0.977 1.00 0.00 C ATOM 60 C HIS A 7 -0.254 8.506 1.658 1.00 0.00 C ATOM 61 O HIS A 7 -0.829 7.435 1.312 1.00 0.00 O ATOM 62 CB HIS A 7 -1.509 9.938 -0.229 1.00 0.00 C ATOM 63 CG HIS A 7 -0.942 10.584 -1.497 1.00 0.00 C ATOM 64 ND1 HIS A 7 -0.648 11.999 -1.235 1.00 0.00 N ATOM 65 CD2 HIS A 7 -0.642 10.319 -2.820 1.00 0.00 C ATOM 66 CE1 HIS A 7 -0.169 12.380 -2.432 1.00 0.00 C ATOM 67 NE2 HIS A 7 -0.136 11.463 -3.432 1.00 0.00 N ATOM 0 H HIS A 7 1.225 9.886 -0.187 1.00 0.00 H new ATOM 0 HA HIS A 7 -0.790 10.523 1.816 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -1.817 8.916 -0.449 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.401 10.479 0.086 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -0.780 9.365 -3.307 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.180 13.389 -2.594 1.00 0.00 H new ATOM 0 HE2 HIS A 7 0.181 11.582 -4.394 1.00 0.00 H new ATOM 68 N PRO A 8 0.643 8.705 2.664 1.00 0.00 N ATOM 69 CA PRO A 8 0.956 7.450 3.529 1.00 0.00 C ATOM 70 C PRO A 8 -0.097 6.445 4.190 1.00 0.00 C ATOM 71 O PRO A 8 0.282 5.264 4.484 1.00 0.00 O ATOM 72 CB PRO A 8 2.001 8.039 4.555 1.00 0.00 C ATOM 73 CG PRO A 8 1.950 9.609 4.662 1.00 0.00 C ATOM 74 CD PRO A 8 1.430 9.879 3.211 1.00 0.00 C ATOM 0 HA PRO A 8 1.234 6.675 2.815 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.816 7.608 5.539 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.004 7.734 4.257 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.270 9.965 5.436 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.923 10.058 4.861 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.801 10.769 3.211 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.276 10.086 2.555 1.00 0.00 H new ATOM 75 N GLN A 9 -1.318 6.924 4.426 1.00 0.00 N ATOM 76 CA GLN A 9 -2.602 6.309 4.879 1.00 0.00 C ATOM 77 C GLN A 9 -3.359 5.380 3.817 1.00 0.00 C ATOM 78 O GLN A 9 -3.894 4.303 4.247 1.00 0.00 O ATOM 79 CB GLN A 9 -3.711 7.383 5.237 1.00 0.00 C ATOM 80 CG GLN A 9 -4.547 7.178 6.590 1.00 0.00 C ATOM 81 CD GLN A 9 -5.558 6.030 6.723 1.00 0.00 C ATOM 82 OE1 GLN A 9 -5.867 5.359 5.724 1.00 0.00 O ATOM 83 NE2 GLN A 9 -6.132 5.721 7.861 1.00 0.00 N ATOM 0 H GLN A 9 -1.469 7.923 4.283 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.243 5.726 5.727 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.227 8.359 5.288 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.419 7.421 4.409 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.825 7.064 7.399 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.089 8.105 6.775 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.906 6.247 8.705 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.804 4.955 7.902 1.00 0.00 H new ATOM 84 N SER A 10 -3.288 5.706 2.533 1.00 0.00 N ATOM 85 CA SER A 10 -3.877 5.163 1.278 1.00 0.00 C ATOM 86 C SER A 10 -3.220 3.785 0.814 1.00 0.00 C ATOM 87 O SER A 10 -4.001 2.826 0.496 1.00 0.00 O ATOM 88 CB SER A 10 -3.922 6.104 0.009 1.00 0.00 C ATOM 89 OG SER A 10 -5.073 5.974 -0.867 1.00 0.00 O ATOM 0 H SER A 10 -2.708 6.509 2.289 1.00 0.00 H new ATOM 0 HA SER A 10 -4.907 5.035 1.610 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.872 7.138 0.352 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.024 5.920 -0.581 1.00 0.00 H new ATOM 0 HG SER A 10 -4.990 6.605 -1.612 1.00 0.00 H new ATOM 90 N TRP A 11 -1.899 3.694 0.817 1.00 0.00 N ATOM 91 CA TRP A 11 -0.917 2.611 0.522 1.00 0.00 C ATOM 92 C TRP A 11 -1.203 1.442 1.569 1.00 0.00 C ATOM 93 O TRP A 11 -0.984 0.242 1.183 1.00 0.00 O ATOM 94 CB TRP A 11 0.551 3.032 0.882 1.00 0.00 C ATOM 95 CG TRP A 11 1.506 4.333 0.906 1.00 0.00 C ATOM 96 CD1 TRP A 11 1.289 5.440 0.040 1.00 0.00 C ATOM 97 CD2 TRP A 11 2.623 4.637 1.673 1.00 0.00 C ATOM 98 NE1 TRP A 11 2.293 6.409 0.161 1.00 0.00 N ATOM 99 CE2 TRP A 11 3.085 5.901 1.210 1.00 0.00 C ATOM 100 CE3 TRP A 11 3.286 3.991 2.761 1.00 0.00 C ATOM 101 CZ2 TRP A 11 4.194 6.558 1.815 1.00 0.00 C ATOM 102 CZ3 TRP A 11 4.397 4.664 3.351 1.00 0.00 C ATOM 103 CH2 TRP A 11 4.827 5.911 2.873 1.00 0.00 C ATOM 0 H TRP A 11 -1.377 4.532 1.074 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.012 2.356 -0.533 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.632 2.683 1.911 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.132 2.346 0.266 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.448 5.524 -0.633 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.419 7.267 -0.376 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.958 3.028 3.124 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.532 7.523 1.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.916 4.206 4.180 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.677 6.385 3.341 1.00 0.00 H new ATOM 104 N VAL A 12 -1.517 1.768 2.815 1.00 0.00 N ATOM 105 CA VAL A 12 -1.567 1.029 4.113 1.00 0.00 C ATOM 106 C VAL A 12 -2.642 -0.119 3.809 1.00 0.00 C ATOM 107 O VAL A 12 -2.428 -1.292 4.261 1.00 0.00 O ATOM 108 CB VAL A 12 -2.143 1.691 5.443 1.00 0.00 C ATOM 109 CG1 VAL A 12 -3.344 0.945 6.114 1.00 0.00 C ATOM 110 CG2 VAL A 12 -1.161 1.886 6.634 1.00 0.00 C ATOM 0 H VAL A 12 -1.797 2.734 2.988 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.522 0.827 4.347 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.423 2.645 4.996 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.653 1.484 7.009 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.178 0.896 5.414 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.038 -0.065 6.386 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.689 2.346 7.469 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.767 0.918 6.943 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.338 2.531 6.325 1.00 0.00 H new ATOM 111 N HIS A 13 -3.764 0.250 3.212 1.00 0.00 N ATOM 112 CA HIS A 13 -4.991 -0.428 2.714 1.00 0.00 C ATOM 113 C HIS A 13 -4.786 -1.451 1.505 1.00 0.00 C ATOM 114 O HIS A 13 -5.392 -2.572 1.558 1.00 0.00 O ATOM 115 CB HIS A 13 -6.094 0.714 2.359 1.00 0.00 C ATOM 116 CG HIS A 13 -7.390 0.040 1.877 1.00 0.00 C ATOM 117 ND1 HIS A 13 -7.861 -0.886 2.916 1.00 0.00 N ATOM 118 CD2 HIS A 13 -8.211 -0.090 0.775 1.00 0.00 C ATOM 119 CE1 HIS A 13 -8.880 -1.482 2.273 1.00 0.00 C ATOM 120 NE2 HIS A 13 -9.172 -1.069 1.013 1.00 0.00 N ATOM 0 H HIS A 13 -3.867 1.246 3.019 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.337 -1.077 3.518 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.295 1.327 3.238 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.709 1.380 1.587 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.121 0.483 -0.136 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.451 -2.268 2.746 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.913 -1.396 0.393 1.00 0.00 H new ATOM 121 N GLN A 14 -4.100 -1.034 0.452 1.00 0.00 N ATOM 122 CA GLN A 14 -3.454 -1.684 -0.721 1.00 0.00 C ATOM 123 C GLN A 14 -2.251 -2.691 -0.416 1.00 0.00 C ATOM 124 O GLN A 14 -1.941 -3.544 -1.311 1.00 0.00 O ATOM 125 CB GLN A 14 -2.780 -0.588 -1.646 1.00 0.00 C ATOM 126 CG GLN A 14 -1.638 -0.997 -2.664 1.00 0.00 C ATOM 127 CD GLN A 14 -1.984 -1.625 -4.024 1.00 0.00 C ATOM 128 OE1 GLN A 14 -1.524 -2.736 -4.330 1.00 0.00 O ATOM 129 NE2 GLN A 14 -2.753 -1.023 -4.900 1.00 0.00 N ATOM 0 H GLN A 14 -3.946 -0.029 0.374 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.283 -2.239 -1.161 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.576 -0.120 -2.225 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.369 0.180 -0.990 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.052 -0.100 -2.865 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.982 -1.697 -2.146 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.151 -0.108 -4.686 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.953 -1.470 -5.795 1.00 0.00 H new ATOM 130 N ILE A 15 -1.684 -2.623 0.779 1.00 0.00 N ATOM 131 CA ILE A 15 -0.585 -3.334 1.492 1.00 0.00 C ATOM 132 C ILE A 15 -1.179 -4.701 2.065 1.00 0.00 C ATOM 133 O ILE A 15 -0.507 -5.772 1.868 1.00 0.00 O ATOM 134 CB ILE A 15 0.306 -2.750 2.698 1.00 0.00 C ATOM 135 CG1 ILE A 15 1.503 -1.813 2.262 1.00 0.00 C ATOM 136 CG2 ILE A 15 0.892 -3.827 3.668 1.00 0.00 C ATOM 137 CD1 ILE A 15 2.938 -2.138 2.738 1.00 0.00 C ATOM 0 H ILE A 15 -2.056 -1.920 1.417 1.00 0.00 H new ATOM 0 HA ILE A 15 0.136 -3.313 0.675 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.442 -2.155 3.222 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.518 -1.789 1.172 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.268 -0.804 2.600 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.477 -3.336 4.446 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.076 -4.387 4.126 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.532 -4.510 3.109 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.629 -1.392 2.345 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.972 -2.126 3.827 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.226 -3.125 2.377 1.00 0.00 H new ATOM 138 N ALA A 16 -2.284 -4.662 2.796 1.00 0.00 N ATOM 139 CA ALA A 16 -3.283 -5.656 3.276 1.00 0.00 C ATOM 140 C ALA A 16 -4.085 -6.438 2.135 1.00 0.00 C ATOM 141 O ALA A 16 -4.237 -7.698 2.254 1.00 0.00 O ATOM 142 CB ALA A 16 -4.387 -4.802 3.999 1.00 0.00 C ATOM 0 H ALA A 16 -2.569 -3.746 3.144 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.738 -6.394 3.865 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.164 -5.463 4.384 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.938 -4.251 4.825 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.826 -4.100 3.290 1.00 0.00 H new ATOM 143 N LEU A 17 -4.662 -5.713 1.186 1.00 0.00 N ATOM 144 CA LEU A 17 -5.594 -5.956 0.044 1.00 0.00 C ATOM 145 C LEU A 17 -4.815 -6.839 -1.037 1.00 0.00 C ATOM 146 O LEU A 17 -5.436 -7.817 -1.571 1.00 0.00 O ATOM 147 CB LEU A 17 -6.327 -4.645 -0.556 1.00 0.00 C ATOM 148 CG LEU A 17 -6.959 -4.418 -1.997 1.00 0.00 C ATOM 149 CD1 LEU A 17 -7.200 -5.719 -2.778 1.00 0.00 C ATOM 150 CD2 LEU A 17 -8.275 -3.606 -1.993 1.00 0.00 C ATOM 0 H LEU A 17 -4.446 -4.716 1.190 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.457 -6.508 0.415 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.140 -4.438 0.140 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.598 -3.842 -0.442 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.190 -3.833 -2.502 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.632 -5.485 -3.751 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.253 -6.240 -2.918 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.886 -6.357 -2.220 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.639 -3.497 -3.015 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.023 -4.128 -1.395 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.093 -2.620 -1.566 1.00 0.00 H new ATOM 151 N ARG A 18 -3.526 -6.593 -1.218 1.00 0.00 N ATOM 152 CA ARG A 18 -2.377 -7.329 -1.819 1.00 0.00 C ATOM 153 C ARG A 18 -2.057 -8.667 -0.993 1.00 0.00 C ATOM 154 O ARG A 18 -1.627 -9.678 -1.640 1.00 0.00 O ATOM 155 CB ARG A 18 -1.031 -6.518 -2.148 1.00 0.00 C ATOM 156 CG ARG A 18 -0.684 -6.053 -3.603 1.00 0.00 C ATOM 157 CD ARG A 18 0.839 -6.044 -3.897 1.00 0.00 C ATOM 158 NE ARG A 18 1.185 -6.100 -5.352 1.00 0.00 N ATOM 159 CZ ARG A 18 1.301 -5.097 -6.218 1.00 0.00 C ATOM 160 NH1 ARG A 18 1.210 -3.834 -5.906 1.00 0.00 N ATOM 161 NH2 ARG A 18 1.519 -5.393 -7.457 1.00 0.00 N ATOM 0 H ARG A 18 -3.179 -5.694 -0.884 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.751 -7.560 -2.817 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.041 -5.624 -1.525 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.200 -7.135 -1.807 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.181 -6.711 -4.316 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.084 -5.051 -3.762 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.275 -5.143 -3.466 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.300 -6.894 -3.393 1.00 0.00 H new ATOM 0 HE ARG A 18 1.355 -7.032 -5.730 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.038 -3.559 -4.939 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.311 -3.122 -6.629 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.596 -6.369 -7.742 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.614 -4.650 -8.150 1.00 0.00 H new ATOM 162 N MET A 19 -2.186 -8.628 0.323 1.00 0.00 N ATOM 163 CA MET A 19 -2.060 -9.623 1.427 1.00 0.00 C ATOM 164 C MET A 19 -3.321 -10.608 1.429 1.00 0.00 C ATOM 165 O MET A 19 -3.134 -11.806 1.846 1.00 0.00 O ATOM 166 CB MET A 19 -1.706 -8.881 2.781 1.00 0.00 C ATOM 167 CG MET A 19 -0.269 -8.918 3.413 1.00 0.00 C ATOM 168 SD MET A 19 0.577 -10.506 3.339 1.00 0.00 S ATOM 169 CE MET A 19 2.313 -10.048 3.423 1.00 0.00 C ATOM 0 H MET A 19 -2.429 -7.728 0.737 1.00 0.00 H new ATOM 0 HA MET A 19 -1.217 -10.298 1.277 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.955 -7.830 2.635 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.389 -9.269 3.537 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.349 -8.174 2.909 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.344 -8.615 4.457 1.00 0.00 H new ATOM 0 HE1 MET A 19 2.929 -10.947 3.385 1.00 0.00 H new ATOM 0 HE2 MET A 19 2.560 -9.403 2.580 1.00 0.00 H new ATOM 0 HE3 MET A 19 2.504 -9.516 4.355 1.00 0.00 H new ATOM 170 N GLU A 20 -4.515 -10.130 1.116 1.00 0.00 N ATOM 171 CA GLU A 20 -5.927 -10.559 1.323 1.00 0.00 C ATOM 172 C GLU A 20 -6.390 -11.910 0.607 1.00 0.00 C ATOM 173 O GLU A 20 -7.597 -12.293 0.774 1.00 0.00 O ATOM 174 CB GLU A 20 -6.869 -9.306 0.999 1.00 0.00 C ATOM 175 CG GLU A 20 -8.381 -9.421 1.428 1.00 0.00 C ATOM 176 CD GLU A 20 -8.901 -8.484 2.541 1.00 0.00 C ATOM 177 OE1 GLU A 20 -8.369 -8.341 3.636 1.00 0.00 O ATOM 178 OE2 GLU A 20 -10.042 -7.816 2.168 1.00 0.00 O ATOM 0 H GLU A 20 -4.533 -9.248 0.604 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.019 -10.857 2.368 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.444 -8.428 1.485 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.834 -9.124 -0.075 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.992 -9.254 0.541 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.558 -10.448 1.748 1.00 0.00 H new ATOM 179 N VAL A 21 -5.544 -12.505 -0.221 1.00 0.00 N ATOM 180 CA VAL A 21 -5.640 -13.569 -1.260 1.00 0.00 C ATOM 181 C VAL A 21 -4.723 -14.734 -0.665 1.00 0.00 C ATOM 182 O VAL A 21 -5.290 -15.807 -0.273 1.00 0.00 O ATOM 183 CB VAL A 21 -5.048 -13.365 -2.726 1.00 0.00 C ATOM 184 CG1 VAL A 21 -4.880 -14.667 -3.579 1.00 0.00 C ATOM 185 CG2 VAL A 21 -5.826 -12.428 -3.694 1.00 0.00 C ATOM 0 H VAL A 21 -4.572 -12.198 -0.181 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.712 -13.689 -1.419 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.101 -12.922 -2.419 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.471 -14.411 -4.556 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.202 -15.351 -3.069 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.851 -15.146 -3.706 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.308 -12.384 -4.652 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.834 -12.815 -3.843 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.881 -11.427 -3.266 1.00 0.00 H new ATOM 186 N LEU A 22 -3.413 -14.545 -0.642 1.00 0.00 N ATOM 187 CA LEU A 22 -2.200 -15.408 -0.564 1.00 0.00 C ATOM 188 C LEU A 22 -1.496 -15.433 -1.908 1.00 0.00 C ATOM 189 O LEU A 22 -0.265 -15.659 -1.979 1.00 0.00 O ATOM 190 CB LEU A 22 -2.565 -16.832 -0.018 1.00 0.00 C ATOM 191 CG LEU A 22 -2.924 -18.043 -0.947 1.00 0.00 C ATOM 192 CD1 LEU A 22 -2.146 -19.308 -0.538 1.00 0.00 C ATOM 193 CD2 LEU A 22 -4.433 -18.358 -1.017 1.00 0.00 C ATOM 194 OXT LEU A 22 -2.179 -15.218 -2.957 1.00 0.00 O ATOM 0 H LEU A 22 -3.095 -13.577 -0.687 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.493 -14.989 0.152 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.722 -17.153 0.594 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.413 -16.697 0.653 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.624 -17.732 -1.947 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.416 -20.131 -1.200 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.076 -19.117 -0.614 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.396 -19.572 0.490 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.597 -19.208 -1.680 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.801 -18.599 -0.020 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.968 -17.490 -1.401 1.00 0.00 H new TER 195 LEU A 22