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 53:sc= 0.491 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -2.43! C(o=-2.4!,f=-4.6!) USER MOD Single : A 9 GLN : amide:sc= -3.71 K(o=-3.7,f=-5.6!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0289 X(o=-0.029,f=-0.2) USER MOD Single : A 14 GLN : amide:sc= -0.0188 X(o=-0.019,f=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -10.098 11.828 3.235 1.00 0.00 N ATOM 2 CA THR A 1 -8.883 11.380 2.516 1.00 0.00 C ATOM 3 C THR A 1 -8.792 12.068 1.075 1.00 0.00 C ATOM 4 O THR A 1 -9.192 11.414 0.057 1.00 0.00 O ATOM 5 CB THR A 1 -8.898 9.794 2.245 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.114 9.378 1.636 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.727 8.877 3.483 1.00 0.00 C ATOM 0 H1 THR A 1 -10.138 11.370 4.168 1.00 0.00 H new ATOM 0 H2 THR A 1 -10.068 12.860 3.357 1.00 0.00 H new ATOM 0 H3 THR A 1 -10.942 11.569 2.685 1.00 0.00 H new ATOM 0 HA THR A 1 -8.042 11.656 3.152 1.00 0.00 H new ATOM 0 HB THR A 1 -8.024 9.673 1.605 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.284 9.923 0.839 1.00 0.00 H new ATOM 0 HG21 THR A 1 -8.754 7.833 3.169 1.00 0.00 H new ATOM 0 HG22 THR A 1 -7.771 9.087 3.962 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.536 9.065 4.189 1.00 0.00 H new ATOM 8 N ARG A 2 -8.186 13.244 1.005 1.00 0.00 N ATOM 9 CA ARG A 2 -7.502 14.041 -0.050 1.00 0.00 C ATOM 10 C ARG A 2 -5.971 13.583 -0.126 1.00 0.00 C ATOM 11 O ARG A 2 -5.482 12.976 0.889 1.00 0.00 O ATOM 12 CB ARG A 2 -7.633 15.640 -0.044 1.00 0.00 C ATOM 13 CG ARG A 2 -8.981 16.356 -0.411 1.00 0.00 C ATOM 14 CD ARG A 2 -9.112 16.653 -1.926 1.00 0.00 C ATOM 15 NE ARG A 2 -8.789 18.058 -2.330 1.00 0.00 N ATOM 16 CZ ARG A 2 -8.837 18.602 -3.542 1.00 0.00 C ATOM 17 NH1 ARG A 2 -9.080 17.945 -4.642 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.620 19.872 -3.640 1.00 0.00 N ATOM 0 H ARG A 2 -8.149 13.786 1.868 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.066 13.804 -0.952 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.358 15.976 0.956 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.875 16.022 -0.728 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.816 15.731 -0.095 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.053 17.291 0.145 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.455 15.975 -2.471 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.132 16.428 -2.237 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.493 18.679 -1.577 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.250 16.940 -4.609 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.100 18.436 -5.536 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.420 20.421 -2.804 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.648 20.325 -4.553 1.00 0.00 H new ATOM 19 N TYR A 3 -5.280 13.832 -1.228 1.00 0.00 N ATOM 20 CA TYR A 3 -3.860 13.686 -1.648 1.00 0.00 C ATOM 21 C TYR A 3 -3.083 15.078 -1.800 1.00 0.00 C ATOM 22 O TYR A 3 -3.133 15.695 -2.914 1.00 0.00 O ATOM 23 CB TYR A 3 -3.895 13.007 -3.049 1.00 0.00 C ATOM 24 CG TYR A 3 -4.914 11.884 -3.270 1.00 0.00 C ATOM 25 CD1 TYR A 3 -5.132 10.935 -2.266 1.00 0.00 C ATOM 26 CD2 TYR A 3 -5.712 11.868 -4.419 1.00 0.00 C ATOM 27 CE1 TYR A 3 -6.129 9.975 -2.413 1.00 0.00 C ATOM 28 CE2 TYR A 3 -6.709 10.905 -4.563 1.00 0.00 C ATOM 29 CZ TYR A 3 -6.949 9.993 -3.539 1.00 0.00 C ATOM 30 OH TYR A 3 -7.991 9.116 -3.640 1.00 0.00 O ATOM 0 H TYR A 3 -5.798 14.221 -2.016 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.332 13.116 -0.883 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.083 13.782 -3.793 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.903 12.604 -3.252 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.524 10.947 -1.373 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.555 12.603 -5.195 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.267 9.218 -1.656 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.295 10.866 -5.469 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.462 9.264 -4.487 1.00 0.00 H new ATOM 31 N LEU A 4 -2.342 15.473 -0.775 1.00 0.00 N ATOM 32 CA LEU A 4 -1.196 16.402 -0.564 1.00 0.00 C ATOM 33 C LEU A 4 -0.031 15.946 -1.564 1.00 0.00 C ATOM 34 O LEU A 4 -0.383 15.455 -2.690 1.00 0.00 O ATOM 35 CB LEU A 4 -0.764 16.609 0.981 1.00 0.00 C ATOM 36 CG LEU A 4 -0.203 15.519 1.993 1.00 0.00 C ATOM 37 CD1 LEU A 4 -0.675 14.076 1.704 1.00 0.00 C ATOM 38 CD2 LEU A 4 1.328 15.513 2.133 1.00 0.00 C ATOM 0 H LEU A 4 -2.573 15.066 0.131 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.491 17.422 -0.811 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.009 17.395 0.963 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -1.645 17.024 1.470 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.638 15.844 2.938 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.245 13.398 2.442 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.763 14.031 1.760 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.350 13.780 0.707 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.626 14.740 2.842 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.781 15.310 1.163 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.664 16.485 2.494 1.00 0.00 H new ATOM 39 N ARG A 5 1.231 16.133 -1.212 1.00 0.00 N ATOM 40 CA ARG A 5 2.550 15.664 -1.724 1.00 0.00 C ATOM 41 C ARG A 5 2.549 14.067 -1.814 1.00 0.00 C ATOM 42 O ARG A 5 2.569 13.524 -2.967 1.00 0.00 O ATOM 43 CB ARG A 5 3.897 16.205 -1.041 1.00 0.00 C ATOM 44 CG ARG A 5 4.731 17.375 -1.677 1.00 0.00 C ATOM 45 CD ARG A 5 5.351 16.994 -3.044 1.00 0.00 C ATOM 46 NE ARG A 5 6.814 16.680 -3.059 1.00 0.00 N ATOM 47 CZ ARG A 5 7.429 15.552 -2.713 1.00 0.00 C ATOM 48 NH1 ARG A 5 6.839 14.521 -2.175 1.00 0.00 N ATOM 49 NH2 ARG A 5 8.702 15.473 -2.919 1.00 0.00 N ATOM 0 H ARG A 5 1.402 16.732 -0.404 1.00 0.00 H new ATOM 0 HA ARG A 5 2.613 16.140 -2.703 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.636 16.517 -0.030 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.569 15.352 -0.948 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.088 18.246 -1.805 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.526 17.664 -0.990 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.814 16.128 -3.431 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.173 17.815 -3.738 1.00 0.00 H new ATOM 0 HE ARG A 5 7.423 17.434 -3.378 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.836 14.545 -1.992 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.381 13.690 -1.937 1.00 0.00 H new ATOM 0 HH21 ARG A 5 9.201 16.260 -3.334 1.00 0.00 H new ATOM 0 HH22 ARG A 5 9.208 14.624 -2.667 1.00 0.00 H new ATOM 50 N ILE A 6 2.649 13.399 -0.672 1.00 0.00 N ATOM 51 CA ILE A 6 2.911 11.983 -0.294 1.00 0.00 C ATOM 52 C ILE A 6 1.750 11.555 0.721 1.00 0.00 C ATOM 53 O ILE A 6 1.482 12.315 1.709 1.00 0.00 O ATOM 54 CB ILE A 6 4.264 11.381 0.340 1.00 0.00 C ATOM 55 CG1 ILE A 6 4.542 11.670 1.870 1.00 0.00 C ATOM 56 CG2 ILE A 6 5.569 11.794 -0.424 1.00 0.00 C ATOM 57 CD1 ILE A 6 5.005 10.520 2.799 1.00 0.00 C ATOM 0 H ILE A 6 2.525 13.934 0.187 1.00 0.00 H new ATOM 0 HA ILE A 6 2.991 11.579 -1.303 1.00 0.00 H new ATOM 0 HB ILE A 6 4.046 10.319 0.228 1.00 0.00 H new ATOM 0 HG12 ILE A 6 5.298 12.453 1.921 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.627 12.082 2.295 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.434 11.348 0.066 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.514 11.442 -1.454 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.667 12.880 -0.416 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.146 10.903 3.810 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.249 9.735 2.811 1.00 0.00 H new ATOM 0 HD13 ILE A 6 5.946 10.112 2.431 1.00 0.00 H new ATOM 58 N HIS A 7 1.017 10.485 0.418 1.00 0.00 N ATOM 59 CA HIS A 7 -0.212 9.800 0.915 1.00 0.00 C ATOM 60 C HIS A 7 -0.045 8.295 1.386 1.00 0.00 C ATOM 61 O HIS A 7 -0.712 7.303 0.975 1.00 0.00 O ATOM 62 CB HIS A 7 -1.354 9.993 -0.214 1.00 0.00 C ATOM 63 CG HIS A 7 -0.782 10.521 -1.536 1.00 0.00 C ATOM 64 ND1 HIS A 7 -0.375 11.922 -1.368 1.00 0.00 N ATOM 65 CD2 HIS A 7 -0.598 10.173 -2.860 1.00 0.00 C ATOM 66 CE1 HIS A 7 0.003 12.224 -2.622 1.00 0.00 C ATOM 67 NE2 HIS A 7 -0.082 11.254 -3.568 1.00 0.00 N ATOM 0 H HIS A 7 1.349 9.940 -0.378 1.00 0.00 H new ATOM 0 HA HIS A 7 -0.497 10.274 1.854 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -1.852 9.040 -0.391 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.112 10.685 0.153 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -0.822 9.205 -3.283 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.364 13.211 -2.870 1.00 0.00 H new ATOM 0 HE2 HIS A 7 0.170 11.305 -4.555 1.00 0.00 H new ATOM 68 N PRO A 8 0.946 8.327 2.318 1.00 0.00 N ATOM 69 CA PRO A 8 1.215 6.980 3.047 1.00 0.00 C ATOM 70 C PRO A 8 0.132 6.007 3.712 1.00 0.00 C ATOM 71 O PRO A 8 0.360 4.754 3.744 1.00 0.00 O ATOM 72 CB PRO A 8 2.386 7.387 4.023 1.00 0.00 C ATOM 73 CG PRO A 8 2.504 8.941 4.245 1.00 0.00 C ATOM 74 CD PRO A 8 1.883 9.380 2.881 1.00 0.00 C ATOM 0 HA PRO A 8 1.366 6.252 2.250 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.232 6.901 4.986 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.328 7.012 3.624 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.939 9.295 5.107 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.532 9.279 4.377 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.339 10.315 3.014 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.681 9.575 2.165 1.00 0.00 H new ATOM 75 N GLN A 9 -1.017 6.568 4.084 1.00 0.00 N ATOM 76 CA GLN A 9 -2.369 6.088 4.477 1.00 0.00 C ATOM 77 C GLN A 9 -3.234 5.330 3.368 1.00 0.00 C ATOM 78 O GLN A 9 -4.033 4.410 3.780 1.00 0.00 O ATOM 79 CB GLN A 9 -3.294 7.315 4.863 1.00 0.00 C ATOM 80 CG GLN A 9 -4.831 7.047 5.164 1.00 0.00 C ATOM 81 CD GLN A 9 -5.828 6.824 4.016 1.00 0.00 C ATOM 82 OE1 GLN A 9 -5.462 6.993 2.840 1.00 0.00 O ATOM 83 NE2 GLN A 9 -7.070 6.456 4.216 1.00 0.00 N ATOM 0 H GLN A 9 -1.030 7.587 4.128 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.126 5.390 5.278 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.863 7.790 5.744 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.238 8.040 4.051 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.883 6.170 5.809 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.196 7.893 5.746 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.411 6.306 5.166 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.696 6.319 3.422 1.00 0.00 H new ATOM 84 N SER A 10 -3.191 5.750 2.110 1.00 0.00 N ATOM 85 CA SER A 10 -3.829 5.306 0.835 1.00 0.00 C ATOM 86 C SER A 10 -3.219 3.954 0.244 1.00 0.00 C ATOM 87 O SER A 10 -4.026 3.065 -0.186 1.00 0.00 O ATOM 88 CB SER A 10 -3.896 6.336 -0.361 1.00 0.00 C ATOM 89 OG SER A 10 -4.874 6.075 -1.403 1.00 0.00 O ATOM 0 H SER A 10 -2.603 6.559 1.908 1.00 0.00 H new ATOM 0 HA SER A 10 -4.848 5.170 1.198 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.098 7.324 0.054 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.911 6.381 -0.825 1.00 0.00 H new ATOM 0 HG SER A 10 -4.822 6.778 -2.084 1.00 0.00 H new ATOM 90 N TRP A 11 -1.903 3.812 0.253 1.00 0.00 N ATOM 91 CA TRP A 11 -0.955 2.706 -0.056 1.00 0.00 C ATOM 92 C TRP A 11 -1.190 1.576 1.046 1.00 0.00 C ATOM 93 O TRP A 11 -0.951 0.367 0.705 1.00 0.00 O ATOM 94 CB TRP A 11 0.535 3.124 0.216 1.00 0.00 C ATOM 95 CG TRP A 11 1.523 4.399 0.183 1.00 0.00 C ATOM 96 CD1 TRP A 11 1.266 5.538 -0.629 1.00 0.00 C ATOM 97 CD2 TRP A 11 2.709 4.652 0.861 1.00 0.00 C ATOM 98 NE1 TRP A 11 2.302 6.479 -0.565 1.00 0.00 N ATOM 99 CE2 TRP A 11 3.168 5.914 0.393 1.00 0.00 C ATOM 100 CE3 TRP A 11 3.439 3.961 1.877 1.00 0.00 C ATOM 101 CZ2 TRP A 11 4.351 6.514 0.910 1.00 0.00 C ATOM 102 CZ3 TRP A 11 4.675 4.530 2.303 1.00 0.00 C ATOM 103 CH2 TRP A 11 5.101 5.778 1.823 1.00 0.00 C ATOM 0 H TRP A 11 -1.354 4.625 0.531 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.114 2.415 -1.094 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.667 2.781 1.242 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.071 2.424 -0.425 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.375 5.663 -1.226 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.404 7.353 -1.081 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.068 3.042 2.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.656 7.504 0.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.293 3.992 3.006 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.040 6.180 2.173 1.00 0.00 H new ATOM 104 N VAL A 12 -1.480 1.946 2.285 1.00 0.00 N ATOM 105 CA VAL A 12 -1.503 1.257 3.611 1.00 0.00 C ATOM 106 C VAL A 12 -2.584 0.099 3.371 1.00 0.00 C ATOM 107 O VAL A 12 -2.329 -1.074 3.798 1.00 0.00 O ATOM 108 CB VAL A 12 -2.058 1.968 4.925 1.00 0.00 C ATOM 109 CG1 VAL A 12 -3.260 1.260 5.634 1.00 0.00 C ATOM 110 CG2 VAL A 12 -1.066 2.208 6.099 1.00 0.00 C ATOM 0 H VAL A 12 -1.759 2.917 2.427 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.453 1.065 3.833 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.332 2.906 4.442 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.552 1.833 6.514 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.103 1.198 4.946 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.964 0.256 5.937 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.587 2.699 6.921 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.668 1.252 6.441 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.246 2.841 5.759 1.00 0.00 H new ATOM 111 N HIS A 13 -3.744 0.468 2.850 1.00 0.00 N ATOM 112 CA HIS A 13 -4.982 -0.230 2.409 1.00 0.00 C ATOM 113 C HIS A 13 -4.784 -1.329 1.269 1.00 0.00 C ATOM 114 O HIS A 13 -5.240 -2.503 1.465 1.00 0.00 O ATOM 115 CB HIS A 13 -6.082 0.891 1.984 1.00 0.00 C ATOM 116 CG HIS A 13 -7.346 0.182 1.464 1.00 0.00 C ATOM 117 ND1 HIS A 13 -7.777 -0.801 2.471 1.00 0.00 N ATOM 118 CD2 HIS A 13 -8.157 0.049 0.355 1.00 0.00 C ATOM 119 CE1 HIS A 13 -8.764 -1.422 1.802 1.00 0.00 C ATOM 120 NE2 HIS A 13 -9.071 -0.981 0.555 1.00 0.00 N ATOM 0 H HIS A 13 -3.877 1.466 2.690 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.332 -0.817 3.258 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.328 1.520 2.840 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.674 1.546 1.214 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.092 0.655 -0.537 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.298 -2.250 2.245 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.794 -1.321 -0.079 1.00 0.00 H new ATOM 121 N GLN A 14 -4.235 -0.927 0.126 1.00 0.00 N ATOM 122 CA GLN A 14 -3.653 -1.639 -1.047 1.00 0.00 C ATOM 123 C GLN A 14 -2.499 -2.699 -0.724 1.00 0.00 C ATOM 124 O GLN A 14 -2.399 -3.725 -1.472 1.00 0.00 O ATOM 125 CB GLN A 14 -2.947 -0.601 -2.012 1.00 0.00 C ATOM 126 CG GLN A 14 -1.920 -1.088 -3.113 1.00 0.00 C ATOM 127 CD GLN A 14 -2.088 -0.662 -4.583 1.00 0.00 C ATOM 128 OE1 GLN A 14 -1.086 -0.491 -5.294 1.00 0.00 O ATOM 129 NE2 GLN A 14 -3.265 -0.476 -5.130 1.00 0.00 N ATOM 0 H GLN A 14 -4.171 0.077 -0.040 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.513 -2.160 -1.467 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.737 -0.056 -2.529 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.424 0.118 -1.382 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.930 -0.762 -2.795 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.919 -2.178 -3.092 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.111 -0.607 -4.576 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.334 -0.200 -6.109 1.00 0.00 H new ATOM 130 N ILE A 15 -1.798 -2.514 0.386 1.00 0.00 N ATOM 131 CA ILE A 15 -0.655 -3.189 1.063 1.00 0.00 C ATOM 132 C ILE A 15 -1.228 -4.489 1.794 1.00 0.00 C ATOM 133 O ILE A 15 -0.577 -5.583 1.660 1.00 0.00 O ATOM 134 CB ILE A 15 0.342 -2.535 2.142 1.00 0.00 C ATOM 135 CG1 ILE A 15 1.460 -1.592 1.539 1.00 0.00 C ATOM 136 CG2 ILE A 15 1.059 -3.555 3.085 1.00 0.00 C ATOM 137 CD1 ILE A 15 2.910 -1.691 2.065 1.00 0.00 C ATOM 0 H ILE A 15 -2.068 -1.718 0.964 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.002 -3.248 0.192 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.362 -1.937 2.721 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.491 -1.769 0.464 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.131 -0.563 1.683 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.709 -3.017 3.776 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.313 -4.115 3.650 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.656 -4.245 2.488 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.538 -0.972 1.539 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.925 -1.473 3.133 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.291 -2.698 1.895 1.00 0.00 H new ATOM 138 N ALA A 16 -2.282 -4.367 2.588 1.00 0.00 N ATOM 139 CA ALA A 16 -3.189 -5.300 3.316 1.00 0.00 C ATOM 140 C ALA A 16 -4.097 -6.251 2.403 1.00 0.00 C ATOM 141 O ALA A 16 -4.529 -7.344 2.898 1.00 0.00 O ATOM 142 CB ALA A 16 -4.228 -4.371 4.040 1.00 0.00 C ATOM 0 H ALA A 16 -2.596 -3.417 2.785 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.553 -5.939 3.929 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.934 -4.983 4.601 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.704 -3.703 4.724 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.767 -3.781 3.299 1.00 0.00 H new ATOM 143 N LEU A 17 -4.460 -5.792 1.215 1.00 0.00 N ATOM 144 CA LEU A 17 -5.470 -6.113 0.162 1.00 0.00 C ATOM 145 C LEU A 17 -4.816 -7.229 -0.781 1.00 0.00 C ATOM 146 O LEU A 17 -5.532 -8.210 -1.161 1.00 0.00 O ATOM 147 CB LEU A 17 -6.097 -4.839 -0.609 1.00 0.00 C ATOM 148 CG LEU A 17 -6.250 -4.574 -2.169 1.00 0.00 C ATOM 149 CD1 LEU A 17 -5.718 -5.720 -3.047 1.00 0.00 C ATOM 150 CD2 LEU A 17 -7.691 -4.250 -2.624 1.00 0.00 C ATOM 0 H LEU A 17 -3.930 -4.990 0.874 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.371 -6.509 0.630 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.108 -4.747 -0.213 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.530 -3.985 -0.238 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.631 -3.689 -2.316 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.856 -5.467 -4.098 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.657 -5.870 -2.846 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.263 -6.636 -2.819 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.704 -4.083 -3.701 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.347 -5.085 -2.378 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.040 -3.352 -2.114 1.00 0.00 H new ATOM 151 N ARG A 18 -3.505 -7.130 -0.989 1.00 0.00 N ATOM 152 CA ARG A 18 -2.424 -8.045 -1.446 1.00 0.00 C ATOM 153 C ARG A 18 -2.225 -9.252 -0.406 1.00 0.00 C ATOM 154 O ARG A 18 -1.979 -10.412 -0.872 1.00 0.00 O ATOM 155 CB ARG A 18 -1.011 -7.418 -1.877 1.00 0.00 C ATOM 156 CG ARG A 18 -0.810 -5.899 -2.206 1.00 0.00 C ATOM 157 CD ARG A 18 0.458 -5.631 -3.061 1.00 0.00 C ATOM 158 NE ARG A 18 1.635 -6.475 -2.682 1.00 0.00 N ATOM 159 CZ ARG A 18 2.685 -6.145 -1.934 1.00 0.00 C ATOM 160 NH1 ARG A 18 2.915 -4.948 -1.468 1.00 0.00 N ATOM 161 NH2 ARG A 18 3.538 -7.072 -1.648 1.00 0.00 N ATOM 0 H ARG A 18 -3.082 -6.221 -0.805 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.811 -8.398 -2.402 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.311 -7.655 -1.075 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.685 -7.970 -2.758 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.686 -5.528 -2.738 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.740 -5.336 -1.275 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.220 -5.806 -4.110 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.732 -4.580 -2.968 1.00 0.00 H new ATOM 0 HE ARG A 18 1.632 -7.428 -3.045 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.266 -4.188 -1.671 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.744 -4.772 -0.900 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.395 -8.021 -1.993 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.355 -6.855 -1.077 1.00 0.00 H new ATOM 162 N MET A 19 -2.212 -8.944 0.881 1.00 0.00 N ATOM 163 CA MET A 19 -1.987 -9.676 2.158 1.00 0.00 C ATOM 164 C MET A 19 -3.250 -10.588 2.512 1.00 0.00 C ATOM 165 O MET A 19 -3.057 -11.616 3.246 1.00 0.00 O ATOM 166 CB MET A 19 -1.497 -8.632 3.244 1.00 0.00 C ATOM 167 CG MET A 19 0.004 -8.432 3.627 1.00 0.00 C ATOM 168 SD MET A 19 1.087 -9.851 3.384 1.00 0.00 S ATOM 169 CE MET A 19 0.454 -11.046 4.567 1.00 0.00 C ATOM 0 H MET A 19 -2.397 -7.969 1.116 1.00 0.00 H new ATOM 0 HA MET A 19 -1.185 -10.411 2.095 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.865 -7.658 2.922 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.020 -8.881 4.168 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.397 -7.598 3.045 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.053 -8.140 4.676 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.042 -11.962 4.509 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.523 -10.633 5.573 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.588 -11.269 4.337 1.00 0.00 H new ATOM 170 N GLU A 20 -4.422 -10.282 1.976 1.00 0.00 N ATOM 171 CA GLU A 20 -5.759 -10.935 1.898 1.00 0.00 C ATOM 172 C GLU A 20 -5.920 -12.129 0.850 1.00 0.00 C ATOM 173 O GLU A 20 -7.096 -12.444 0.468 1.00 0.00 O ATOM 174 CB GLU A 20 -6.855 -9.780 1.733 1.00 0.00 C ATOM 175 CG GLU A 20 -8.364 -10.234 1.705 1.00 0.00 C ATOM 176 CD GLU A 20 -9.456 -9.179 1.989 1.00 0.00 C ATOM 177 OE1 GLU A 20 -8.966 -7.896 1.928 1.00 0.00 O ATOM 178 OE2 GLU A 20 -10.627 -9.437 2.240 1.00 0.00 O ATOM 0 H GLU A 20 -4.482 -9.391 1.483 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.907 -11.479 2.831 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.728 -9.071 2.551 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.645 -9.241 0.809 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.563 -10.661 0.722 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.482 -11.037 2.432 1.00 0.00 H new ATOM 179 N VAL A 21 -4.822 -12.747 0.443 1.00 0.00 N ATOM 180 CA VAL A 21 -4.509 -13.874 -0.478 1.00 0.00 C ATOM 181 C VAL A 21 -3.581 -14.818 0.417 1.00 0.00 C ATOM 182 O VAL A 21 -2.494 -14.333 0.876 1.00 0.00 O ATOM 183 CB VAL A 21 -3.635 -13.661 -1.794 1.00 0.00 C ATOM 184 CG1 VAL A 21 -3.252 -14.963 -2.574 1.00 0.00 C ATOM 185 CG2 VAL A 21 -4.224 -12.758 -2.915 1.00 0.00 C ATOM 0 H VAL A 21 -3.939 -12.407 0.824 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.482 -14.192 -0.852 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.787 -13.183 -1.305 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.659 -14.701 -3.450 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.671 -15.618 -1.925 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.159 -15.478 -2.891 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.521 -12.705 -3.746 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.167 -13.179 -3.263 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.397 -11.756 -2.522 1.00 0.00 H new ATOM 186 N LEU A 22 -4.046 -16.016 0.739 1.00 0.00 N ATOM 187 CA LEU A 22 -3.525 -17.192 1.490 1.00 0.00 C ATOM 188 C LEU A 22 -2.220 -17.665 0.879 1.00 0.00 C ATOM 189 O LEU A 22 -2.212 -18.601 0.044 1.00 0.00 O ATOM 190 CB LEU A 22 -4.623 -18.308 1.582 1.00 0.00 C ATOM 191 CG LEU A 22 -5.754 -18.308 2.667 1.00 0.00 C ATOM 192 CD1 LEU A 22 -6.912 -19.244 2.271 1.00 0.00 C ATOM 193 CD2 LEU A 22 -5.260 -18.664 4.085 1.00 0.00 C ATOM 194 OXT LEU A 22 -1.141 -17.094 1.226 1.00 0.00 O ATOM 0 H LEU A 22 -4.988 -16.243 0.420 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.296 -16.909 2.517 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.124 -18.329 0.614 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.093 -19.255 1.688 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.110 -17.279 2.704 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.679 -19.221 3.045 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.340 -18.913 1.325 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.537 -20.262 2.163 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.100 -18.643 4.779 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.821 -19.661 4.077 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.510 -17.939 4.402 1.00 0.00 H new TER 195 LEU A 22