USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=5 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+ 176:sc= 0 (180deg=-0.0157) USER MOD Single : A 1 THR OG1 : rot -83:sc= 1.29 USER MOD Single : A 3 TYR OH : rot 180:sc= -0.144 USER MOD Single : A 7 HIS : no HE2:sc= -2.6! C(o=-2.6!,f=-5.2!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.235 X(o=-0.23,f=-0.6) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.760 10.696 5.842 1.00 0.00 N ATOM 2 CA THR A 1 -6.623 10.627 4.894 1.00 0.00 C ATOM 3 C THR A 1 -6.010 12.084 4.660 1.00 0.00 C ATOM 4 O THR A 1 -6.795 12.971 4.161 1.00 0.00 O ATOM 5 CB THR A 1 -7.079 10.110 3.439 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.532 10.918 2.403 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.604 10.066 3.161 1.00 0.00 C ATOM 0 H1 THR A 1 -8.193 9.755 5.934 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.418 11.012 6.772 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.468 11.369 5.486 1.00 0.00 H new ATOM 0 HA THR A 1 -5.903 9.939 5.337 1.00 0.00 H new ATOM 0 HB THR A 1 -6.703 9.087 3.443 1.00 0.00 H new ATOM 0 HG1 THR A 1 -7.091 11.713 2.279 1.00 0.00 H new ATOM 0 HG21 THR A 1 -8.779 9.701 2.149 1.00 0.00 H new ATOM 0 HG22 THR A 1 -9.085 9.398 3.876 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.021 11.068 3.263 1.00 0.00 H new ATOM 8 N ARG A 2 -4.748 12.333 4.970 1.00 0.00 N ATOM 9 CA ARG A 2 -3.858 13.534 4.939 1.00 0.00 C ATOM 10 C ARG A 2 -3.238 13.690 3.475 1.00 0.00 C ATOM 11 O ARG A 2 -2.212 12.952 3.213 1.00 0.00 O ATOM 12 CB ARG A 2 -2.721 13.712 6.067 1.00 0.00 C ATOM 13 CG ARG A 2 -2.615 12.766 7.310 1.00 0.00 C ATOM 14 CD ARG A 2 -3.984 12.184 7.748 1.00 0.00 C ATOM 15 NE ARG A 2 -4.041 11.736 9.175 1.00 0.00 N ATOM 16 CZ ARG A 2 -3.689 10.563 9.694 1.00 0.00 C ATOM 17 NH1 ARG A 2 -3.140 9.589 9.024 1.00 0.00 N ATOM 18 NH2 ARG A 2 -3.911 10.375 10.954 1.00 0.00 N ATOM 0 H ARG A 2 -4.199 11.549 5.322 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.537 14.344 5.205 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.761 13.661 5.553 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.822 14.726 6.454 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.935 11.946 7.078 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.178 13.317 8.143 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.754 12.939 7.587 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.227 11.338 7.105 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.398 12.423 9.839 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.952 9.698 8.028 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.899 8.718 9.496 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.342 11.113 11.512 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.656 9.489 11.390 1.00 0.00 H new ATOM 19 N TYR A 3 -3.820 14.434 2.550 1.00 0.00 N ATOM 20 CA TYR A 3 -3.824 14.502 1.060 1.00 0.00 C ATOM 21 C TYR A 3 -2.689 15.413 0.392 1.00 0.00 C ATOM 22 O TYR A 3 -2.903 15.838 -0.797 1.00 0.00 O ATOM 23 CB TYR A 3 -5.194 15.155 0.695 1.00 0.00 C ATOM 24 CG TYR A 3 -6.479 14.483 1.181 1.00 0.00 C ATOM 25 CD1 TYR A 3 -6.913 13.276 0.624 1.00 0.00 C ATOM 26 CD2 TYR A 3 -7.279 15.125 2.136 1.00 0.00 C ATOM 27 CE1 TYR A 3 -8.135 12.727 1.005 1.00 0.00 C ATOM 28 CE2 TYR A 3 -8.504 14.580 2.508 1.00 0.00 C ATOM 29 CZ TYR A 3 -8.951 13.406 1.906 1.00 0.00 C ATOM 30 OH TYR A 3 -10.193 12.918 2.199 1.00 0.00 O ATOM 0 H TYR A 3 -4.440 15.170 2.888 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.646 13.493 0.687 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.188 16.175 1.081 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -5.248 15.225 -0.391 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.298 12.768 -0.104 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.943 16.048 2.586 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -8.449 11.776 0.602 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.107 15.066 3.261 1.00 0.00 H new ATOM 0 HH TYR A 3 -10.633 13.509 2.845 1.00 0.00 H new ATOM 31 N LEU A 4 -1.607 15.720 1.088 1.00 0.00 N ATOM 32 CA LEU A 4 -0.282 16.322 0.773 1.00 0.00 C ATOM 33 C LEU A 4 0.327 15.517 -0.470 1.00 0.00 C ATOM 34 O LEU A 4 -0.414 14.646 -1.040 1.00 0.00 O ATOM 35 CB LEU A 4 0.723 16.496 2.026 1.00 0.00 C ATOM 36 CG LEU A 4 1.864 15.489 2.488 1.00 0.00 C ATOM 37 CD1 LEU A 4 3.247 15.763 1.855 1.00 0.00 C ATOM 38 CD2 LEU A 4 2.037 15.416 4.014 1.00 0.00 C ATOM 0 H LEU A 4 -1.629 15.517 2.087 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.429 17.366 0.498 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.228 17.448 1.861 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.080 16.623 2.897 1.00 0.00 H new ATOM 0 HG LEU A 4 1.499 14.530 2.120 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.967 15.032 2.223 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.173 15.685 0.770 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.578 16.766 2.125 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.832 14.710 4.257 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.298 16.402 4.398 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.105 15.084 4.470 1.00 0.00 H new ATOM 39 N ARG A 5 1.519 15.877 -0.925 1.00 0.00 N ATOM 40 CA ARG A 5 2.320 15.566 -2.145 1.00 0.00 C ATOM 41 C ARG A 5 2.522 13.987 -2.292 1.00 0.00 C ATOM 42 O ARG A 5 2.662 13.523 -3.484 1.00 0.00 O ATOM 43 CB ARG A 5 3.695 16.357 -2.393 1.00 0.00 C ATOM 44 CG ARG A 5 5.093 15.654 -2.292 1.00 0.00 C ATOM 45 CD ARG A 5 6.151 16.278 -3.241 1.00 0.00 C ATOM 46 NE ARG A 5 6.103 15.745 -4.639 1.00 0.00 N ATOM 47 CZ ARG A 5 7.076 15.184 -5.351 1.00 0.00 C ATOM 48 NH1 ARG A 5 8.304 15.029 -4.939 1.00 0.00 N ATOM 49 NH2 ARG A 5 6.786 14.766 -6.539 1.00 0.00 N ATOM 0 H ARG A 5 2.062 16.517 -0.346 1.00 0.00 H new ATOM 0 HA ARG A 5 1.696 15.967 -2.944 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.633 16.788 -3.392 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.710 17.188 -1.688 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.452 15.716 -1.265 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.980 14.596 -2.527 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.007 17.358 -3.270 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.144 16.100 -2.829 1.00 0.00 H new ATOM 0 HE ARG A 5 5.201 15.823 -5.109 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.574 15.349 -4.009 1.00 0.00 H new ATOM 0 HH12 ARG A 5 8.994 14.588 -5.547 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.838 14.872 -6.900 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.505 14.330 -7.116 1.00 0.00 H new ATOM 50 N ILE A 6 2.452 13.206 -1.227 1.00 0.00 N ATOM 51 CA ILE A 6 2.770 11.781 -0.915 1.00 0.00 C ATOM 52 C ILE A 6 1.789 11.355 0.276 1.00 0.00 C ATOM 53 O ILE A 6 1.815 12.047 1.348 1.00 0.00 O ATOM 54 CB ILE A 6 4.186 11.170 -0.468 1.00 0.00 C ATOM 55 CG1 ILE A 6 4.666 11.576 0.983 1.00 0.00 C ATOM 56 CG2 ILE A 6 5.375 11.476 -1.433 1.00 0.00 C ATOM 57 CD1 ILE A 6 6.086 11.203 1.467 1.00 0.00 C ATOM 0 H ILE A 6 2.097 13.635 -0.372 1.00 0.00 H new ATOM 0 HA ILE A 6 2.700 11.396 -1.932 1.00 0.00 H new ATOM 0 HB ILE A 6 3.952 10.106 -0.495 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.572 12.659 1.063 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.959 11.142 1.690 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.286 11.021 -1.044 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.158 11.067 -2.419 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.513 12.555 -1.510 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.230 11.565 2.485 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.204 10.120 1.447 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.826 11.661 0.811 1.00 0.00 H new ATOM 58 N HIS A 7 0.940 10.365 0.060 1.00 0.00 N ATOM 59 CA HIS A 7 -0.221 9.753 0.764 1.00 0.00 C ATOM 60 C HIS A 7 -0.087 8.224 1.143 1.00 0.00 C ATOM 61 O HIS A 7 -0.835 7.292 0.732 1.00 0.00 O ATOM 62 CB HIS A 7 -1.536 10.088 -0.120 1.00 0.00 C ATOM 63 CG HIS A 7 -1.173 10.623 -1.512 1.00 0.00 C ATOM 64 ND1 HIS A 7 -0.630 11.983 -1.388 1.00 0.00 N ATOM 65 CD2 HIS A 7 -1.257 10.315 -2.856 1.00 0.00 C ATOM 66 CE1 HIS A 7 -0.424 12.289 -2.681 1.00 0.00 C ATOM 67 NE2 HIS A 7 -0.774 11.374 -3.620 1.00 0.00 N ATOM 0 H HIS A 7 1.070 9.847 -0.809 1.00 0.00 H new ATOM 0 HA HIS A 7 -0.288 10.198 1.757 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.142 9.188 -0.224 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.147 10.824 0.403 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -0.457 12.541 -0.552 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.641 9.388 -3.256 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.008 13.237 -2.965 1.00 0.00 H new ATOM 68 N PRO A 8 0.981 8.159 1.992 1.00 0.00 N ATOM 69 CA PRO A 8 1.219 6.747 2.603 1.00 0.00 C ATOM 70 C PRO A 8 0.139 5.800 3.312 1.00 0.00 C ATOM 71 O PRO A 8 0.327 4.540 3.311 1.00 0.00 O ATOM 72 CB PRO A 8 2.507 7.000 3.474 1.00 0.00 C ATOM 73 CG PRO A 8 2.916 8.508 3.635 1.00 0.00 C ATOM 74 CD PRO A 8 2.004 9.129 2.539 1.00 0.00 C ATOM 0 HA PRO A 8 1.232 6.071 1.748 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.346 6.575 4.465 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.341 6.459 3.027 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.702 8.898 4.630 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.976 8.679 3.447 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.488 9.995 2.953 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.626 9.490 1.720 1.00 0.00 H new ATOM 75 N GLN A 9 -0.969 6.383 3.759 1.00 0.00 N ATOM 76 CA GLN A 9 -2.321 5.948 4.208 1.00 0.00 C ATOM 77 C GLN A 9 -3.282 5.250 3.138 1.00 0.00 C ATOM 78 O GLN A 9 -4.074 4.336 3.577 1.00 0.00 O ATOM 79 CB GLN A 9 -3.173 7.209 4.658 1.00 0.00 C ATOM 80 CG GLN A 9 -4.643 6.976 5.213 1.00 0.00 C ATOM 81 CD GLN A 9 -4.879 6.518 6.661 1.00 0.00 C ATOM 82 OE1 GLN A 9 -3.907 6.300 7.405 1.00 0.00 O ATOM 83 NE2 GLN A 9 -6.077 6.335 7.162 1.00 0.00 N ATOM 0 H GLN A 9 -0.941 7.400 3.834 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.063 5.220 4.977 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.607 7.732 5.429 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.245 7.882 3.803 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.186 7.912 5.082 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.116 6.239 4.564 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.902 6.502 6.586 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.184 6.025 8.128 1.00 0.00 H new ATOM 84 N SER A 10 -3.321 5.717 1.899 1.00 0.00 N ATOM 85 CA SER A 10 -4.067 5.339 0.660 1.00 0.00 C ATOM 86 C SER A 10 -3.553 3.987 -0.014 1.00 0.00 C ATOM 87 O SER A 10 -4.410 3.229 -0.577 1.00 0.00 O ATOM 88 CB SER A 10 -4.182 6.412 -0.494 1.00 0.00 C ATOM 89 OG SER A 10 -5.030 6.079 -1.625 1.00 0.00 O ATOM 0 H SER A 10 -2.727 6.517 1.682 1.00 0.00 H new ATOM 0 HA SER A 10 -5.062 5.226 1.091 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.550 7.340 -0.057 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.179 6.612 -0.871 1.00 0.00 H new ATOM 0 HG SER A 10 -5.022 6.818 -2.269 1.00 0.00 H new ATOM 90 N TRP A 11 -2.247 3.776 -0.053 1.00 0.00 N ATOM 91 CA TRP A 11 -1.370 2.621 -0.400 1.00 0.00 C ATOM 92 C TRP A 11 -1.563 1.550 0.767 1.00 0.00 C ATOM 93 O TRP A 11 -1.464 0.313 0.463 1.00 0.00 O ATOM 94 CB TRP A 11 0.151 2.996 -0.282 1.00 0.00 C ATOM 95 CG TRP A 11 1.193 4.225 -0.447 1.00 0.00 C ATOM 96 CD1 TRP A 11 0.878 5.395 -1.193 1.00 0.00 C ATOM 97 CD2 TRP A 11 2.444 4.441 0.121 1.00 0.00 C ATOM 98 NE1 TRP A 11 1.927 6.323 -1.192 1.00 0.00 N ATOM 99 CE2 TRP A 11 2.874 5.714 -0.346 1.00 0.00 C ATOM 100 CE3 TRP A 11 3.257 3.712 1.042 1.00 0.00 C ATOM 101 CZ2 TRP A 11 4.119 6.274 0.059 1.00 0.00 C ATOM 102 CZ3 TRP A 11 4.528 4.262 1.385 1.00 0.00 C ATOM 103 CH2 TRP A 11 4.937 5.506 0.882 1.00 0.00 C ATOM 0 H TRP A 11 -1.646 4.558 0.207 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.621 2.289 -1.407 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.363 2.681 0.740 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.599 2.255 -0.944 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -0.062 5.550 -1.702 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.989 7.216 -1.681 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.921 2.776 1.464 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.418 7.261 -0.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.185 3.712 2.042 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.917 5.879 1.141 1.00 0.00 H new ATOM 104 N VAL A 12 -1.678 1.995 2.011 1.00 0.00 N ATOM 105 CA VAL A 12 -1.559 1.370 3.364 1.00 0.00 C ATOM 106 C VAL A 12 -2.716 0.265 3.329 1.00 0.00 C ATOM 107 O VAL A 12 -2.502 -0.864 3.879 1.00 0.00 O ATOM 108 CB VAL A 12 -1.897 2.169 4.703 1.00 0.00 C ATOM 109 CG1 VAL A 12 -3.004 1.541 5.614 1.00 0.00 C ATOM 110 CG2 VAL A 12 -0.734 2.414 5.708 1.00 0.00 C ATOM 0 H VAL A 12 -1.897 2.983 2.135 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.499 1.132 3.455 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.210 3.095 4.220 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.150 2.168 6.494 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.939 1.474 5.057 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.695 0.543 5.926 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.108 2.967 6.569 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.331 1.457 6.039 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.053 2.990 5.221 1.00 0.00 H new ATOM 111 N HIS A 13 -3.888 0.641 2.835 1.00 0.00 N ATOM 112 CA HIS A 13 -5.155 -0.058 2.485 1.00 0.00 C ATOM 113 C HIS A 13 -4.986 -1.244 1.419 1.00 0.00 C ATOM 114 O HIS A 13 -5.165 -2.437 1.851 1.00 0.00 O ATOM 115 CB HIS A 13 -6.253 1.057 2.061 1.00 0.00 C ATOM 116 CG HIS A 13 -7.639 0.423 1.897 1.00 0.00 C ATOM 117 ND1 HIS A 13 -7.918 -0.444 3.050 1.00 0.00 N ATOM 118 CD2 HIS A 13 -8.727 0.377 1.047 1.00 0.00 C ATOM 119 CE1 HIS A 13 -9.145 -0.893 2.731 1.00 0.00 C ATOM 120 NE2 HIS A 13 -9.705 -0.461 1.573 1.00 0.00 N ATOM 0 H HIS A 13 -4.007 1.632 2.626 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.511 -0.591 3.367 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.294 1.840 2.818 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.953 1.532 1.127 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.807 0.912 0.112 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.670 -1.579 3.379 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.619 -0.694 1.184 1.00 0.00 H new ATOM 121 N GLN A 14 -4.536 -0.964 0.204 1.00 0.00 N ATOM 122 CA GLN A 14 -3.966 -1.736 -0.940 1.00 0.00 C ATOM 123 C GLN A 14 -2.816 -2.789 -0.588 1.00 0.00 C ATOM 124 O GLN A 14 -2.512 -3.662 -1.466 1.00 0.00 O ATOM 125 CB GLN A 14 -3.244 -0.751 -1.949 1.00 0.00 C ATOM 126 CG GLN A 14 -2.936 -1.225 -3.427 1.00 0.00 C ATOM 127 CD GLN A 14 -3.997 -1.089 -4.532 1.00 0.00 C ATOM 128 OE1 GLN A 14 -4.290 -2.072 -5.231 1.00 0.00 O ATOM 129 NE2 GLN A 14 -4.616 0.041 -4.779 1.00 0.00 N ATOM 0 H GLN A 14 -4.563 0.017 -0.074 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.839 -2.264 -1.324 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.854 0.149 -2.017 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.296 -0.460 -1.497 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.053 -0.680 -3.761 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.660 -2.278 -3.375 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.402 0.871 -4.226 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -5.311 0.090 -5.524 1.00 0.00 H new ATOM 130 N ILE A 15 -2.152 -2.617 0.547 1.00 0.00 N ATOM 131 CA ILE A 15 -0.996 -3.263 1.233 1.00 0.00 C ATOM 132 C ILE A 15 -1.542 -4.511 2.074 1.00 0.00 C ATOM 133 O ILE A 15 -0.930 -5.627 1.943 1.00 0.00 O ATOM 134 CB ILE A 15 0.046 -2.537 2.222 1.00 0.00 C ATOM 135 CG1 ILE A 15 1.058 -1.538 1.529 1.00 0.00 C ATOM 136 CG2 ILE A 15 0.899 -3.496 3.115 1.00 0.00 C ATOM 137 CD1 ILE A 15 2.580 -1.789 1.636 1.00 0.00 C ATOM 0 H ILE A 15 -2.474 -1.857 1.147 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.382 -3.400 0.343 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.651 -1.976 2.845 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.808 -1.505 0.469 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.863 -0.545 1.934 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.568 -2.909 3.744 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.238 -4.090 3.745 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.487 -4.158 2.479 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.117 -1.005 1.102 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.877 -1.782 2.685 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.821 -2.757 1.197 1.00 0.00 H new ATOM 138 N ALA A 16 -2.664 -4.374 2.764 1.00 0.00 N ATOM 139 CA ALA A 16 -3.683 -5.285 3.360 1.00 0.00 C ATOM 140 C ALA A 16 -4.436 -6.263 2.341 1.00 0.00 C ATOM 141 O ALA A 16 -4.578 -7.489 2.658 1.00 0.00 O ATOM 142 CB ALA A 16 -4.817 -4.331 3.881 1.00 0.00 C ATOM 0 H ALA A 16 -2.954 -3.418 2.970 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.160 -5.909 4.084 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.610 -4.924 4.337 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.404 -3.646 4.622 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.224 -3.760 3.046 1.00 0.00 H new ATOM 143 N LEU A 17 -4.857 -5.738 1.196 1.00 0.00 N ATOM 144 CA LEU A 17 -5.442 -6.242 -0.078 1.00 0.00 C ATOM 145 C LEU A 17 -4.349 -7.131 -0.830 1.00 0.00 C ATOM 146 O LEU A 17 -4.743 -8.220 -1.375 1.00 0.00 O ATOM 147 CB LEU A 17 -6.145 -5.107 -1.006 1.00 0.00 C ATOM 148 CG LEU A 17 -6.685 -3.669 -0.569 1.00 0.00 C ATOM 149 CD1 LEU A 17 -7.108 -2.790 -1.756 1.00 0.00 C ATOM 150 CD2 LEU A 17 -7.849 -3.704 0.447 1.00 0.00 C ATOM 0 H LEU A 17 -4.783 -4.724 1.113 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.294 -6.876 0.168 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.429 -4.910 -1.804 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.001 -5.604 -1.462 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.817 -3.228 -0.080 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.464 -1.828 -1.388 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.254 -2.632 -2.415 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.906 -3.285 -2.309 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.153 -2.685 0.688 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.693 -4.242 0.015 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.523 -4.210 1.356 1.00 0.00 H new ATOM 151 N ARG A 18 -3.078 -6.762 -0.744 1.00 0.00 N ATOM 152 CA ARG A 18 -1.775 -7.436 -1.027 1.00 0.00 C ATOM 153 C ARG A 18 -1.508 -8.636 0.003 1.00 0.00 C ATOM 154 O ARG A 18 -0.998 -9.712 -0.453 1.00 0.00 O ATOM 155 CB ARG A 18 -0.456 -6.541 -1.219 1.00 0.00 C ATOM 156 CG ARG A 18 0.900 -7.185 -1.683 1.00 0.00 C ATOM 157 CD ARG A 18 1.199 -6.952 -3.187 1.00 0.00 C ATOM 158 NE ARG A 18 2.130 -7.956 -3.796 1.00 0.00 N ATOM 159 CZ ARG A 18 2.800 -7.871 -4.942 1.00 0.00 C ATOM 160 NH1 ARG A 18 2.833 -6.813 -5.706 1.00 0.00 N ATOM 161 NH2 ARG A 18 3.466 -8.907 -5.331 1.00 0.00 N ATOM 0 H ARG A 18 -2.885 -5.815 -0.417 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.940 -7.806 -2.039 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.702 -5.761 -1.940 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.265 -6.046 -0.267 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.714 -6.771 -1.088 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.873 -8.257 -1.485 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.259 -6.965 -3.738 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.626 -5.957 -3.310 1.00 0.00 H new ATOM 0 HE ARG A 18 2.268 -8.815 -3.263 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.320 -5.973 -5.437 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.371 -6.826 -6.572 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.467 -9.755 -4.764 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.991 -8.877 -6.205 1.00 0.00 H new ATOM 162 N MET A 19 -1.858 -8.461 1.266 1.00 0.00 N ATOM 163 CA MET A 19 -1.714 -9.236 2.530 1.00 0.00 C ATOM 164 C MET A 19 -2.724 -10.474 2.558 1.00 0.00 C ATOM 165 O MET A 19 -2.366 -11.515 3.214 1.00 0.00 O ATOM 166 CB MET A 19 -1.761 -8.224 3.747 1.00 0.00 C ATOM 167 CG MET A 19 -0.700 -8.217 4.894 1.00 0.00 C ATOM 168 SD MET A 19 -0.816 -9.562 6.087 1.00 0.00 S ATOM 169 CE MET A 19 -1.270 -8.717 7.606 1.00 0.00 C ATOM 0 H MET A 19 -2.353 -7.597 1.488 1.00 0.00 H new ATOM 0 HA MET A 19 -0.744 -9.728 2.610 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.756 -7.223 3.316 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.731 -8.361 4.225 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.292 -8.242 4.444 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.782 -7.273 5.432 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.370 -9.445 8.411 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.497 -7.993 7.865 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.219 -8.200 7.465 1.00 0.00 H new ATOM 170 N GLU A 20 -3.910 -10.354 1.981 1.00 0.00 N ATOM 171 CA GLU A 20 -5.179 -11.136 1.980 1.00 0.00 C ATOM 172 C GLU A 20 -5.157 -12.562 1.259 1.00 0.00 C ATOM 173 O GLU A 20 -6.276 -13.082 0.926 1.00 0.00 O ATOM 174 CB GLU A 20 -6.345 -10.172 1.457 1.00 0.00 C ATOM 175 CG GLU A 20 -7.811 -10.751 1.461 1.00 0.00 C ATOM 176 CD GLU A 20 -8.368 -11.342 2.775 1.00 0.00 C ATOM 177 OE1 GLU A 20 -7.607 -10.997 3.866 1.00 0.00 O ATOM 178 OE2 GLU A 20 -9.373 -12.039 2.853 1.00 0.00 O ATOM 0 H GLU A 20 -4.045 -9.544 1.376 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.360 -11.446 3.009 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.336 -9.269 2.067 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.103 -9.871 0.438 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.483 -9.953 1.146 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.862 -11.530 0.700 1.00 0.00 H new ATOM 179 N VAL A 21 -3.998 -13.194 1.153 1.00 0.00 N ATOM 180 CA VAL A 21 -3.555 -14.601 0.946 1.00 0.00 C ATOM 181 C VAL A 21 -4.081 -15.336 2.263 1.00 0.00 C ATOM 182 O VAL A 21 -5.010 -16.202 2.141 1.00 0.00 O ATOM 183 CB VAL A 21 -2.009 -14.992 0.918 1.00 0.00 C ATOM 184 CG1 VAL A 21 -1.682 -16.483 0.570 1.00 0.00 C ATOM 185 CG2 VAL A 21 -1.082 -14.204 -0.050 1.00 0.00 C ATOM 0 H VAL A 21 -3.160 -12.617 1.224 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.916 -14.853 -0.051 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.803 -14.740 1.958 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.602 -16.631 0.581 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.145 -17.139 1.307 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.071 -16.719 -0.421 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.062 -14.577 0.039 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.429 -14.337 -1.075 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.104 -13.145 0.206 1.00 0.00 H new ATOM 186 N LEU A 22 -3.471 -15.067 3.407 1.00 0.00 N ATOM 187 CA LEU A 22 -3.333 -15.739 4.728 1.00 0.00 C ATOM 188 C LEU A 22 -2.346 -16.886 4.623 1.00 0.00 C ATOM 189 O LEU A 22 -1.112 -16.665 4.631 1.00 0.00 O ATOM 190 CB LEU A 22 -4.740 -16.164 5.274 1.00 0.00 C ATOM 191 CG LEU A 22 -5.675 -15.199 6.082 1.00 0.00 C ATOM 192 CD1 LEU A 22 -6.863 -15.961 6.700 1.00 0.00 C ATOM 193 CD2 LEU A 22 -4.946 -14.392 7.177 1.00 0.00 C ATOM 194 OXT LEU A 22 -2.795 -18.070 4.522 1.00 0.00 O ATOM 0 H LEU A 22 -2.949 -14.192 3.451 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.924 -15.045 5.462 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.316 -16.501 4.412 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.574 -17.035 5.908 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.041 -14.478 5.351 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.493 -15.265 7.254 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.448 -16.428 5.907 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.490 -16.730 7.377 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.660 -13.748 7.691 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.494 -15.077 7.894 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.168 -13.779 6.721 1.00 0.00 H new TER 195 LEU A 22