USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=4 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 54:sc= 0.563 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -2.76! C(o=-2.8!,f=-3.5!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0218 X(o=-0.022,f=-0.14) USER MOD Single : A 14 GLN : amide:sc= -0.11 X(o=-0.11,f=0) USER MOD Single : A 19 MET CE :methyl 170:sc= -0.368 (180deg=-0.633) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.570 14.832 9.474 1.00 0.00 N ATOM 2 CA THR A 1 -3.504 14.039 8.225 1.00 0.00 C ATOM 3 C THR A 1 -4.370 14.728 7.070 1.00 0.00 C ATOM 4 O THR A 1 -5.551 14.302 6.852 1.00 0.00 O ATOM 5 CB THR A 1 -4.120 12.565 8.418 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.429 12.615 8.974 1.00 0.00 O ATOM 7 CG2 THR A 1 -3.327 11.594 9.329 1.00 0.00 C ATOM 0 H1 THR A 1 -3.001 14.368 10.211 1.00 0.00 H new ATOM 0 H2 THR A 1 -3.197 15.787 9.299 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.558 14.899 9.791 1.00 0.00 H new ATOM 0 HA THR A 1 -2.448 13.984 7.962 1.00 0.00 H new ATOM 0 HB THR A 1 -4.090 12.180 7.399 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.993 13.203 8.430 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.845 10.636 9.378 1.00 0.00 H new ATOM 0 HG22 THR A 1 -2.328 11.446 8.920 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.250 12.016 10.331 1.00 0.00 H new ATOM 8 N ARG A 2 -3.760 15.631 6.317 1.00 0.00 N ATOM 9 CA ARG A 2 -3.948 16.205 4.956 1.00 0.00 C ATOM 10 C ARG A 2 -3.187 15.271 3.901 1.00 0.00 C ATOM 11 O ARG A 2 -2.141 14.655 4.310 1.00 0.00 O ATOM 12 CB ARG A 2 -3.626 17.754 4.694 1.00 0.00 C ATOM 13 CG ARG A 2 -4.019 18.873 5.721 1.00 0.00 C ATOM 14 CD ARG A 2 -4.189 18.342 7.168 1.00 0.00 C ATOM 15 NE ARG A 2 -4.205 19.408 8.220 1.00 0.00 N ATOM 16 CZ ARG A 2 -5.182 20.262 8.514 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.373 20.238 7.982 1.00 0.00 N ATOM 18 NH2 ARG A 2 -4.938 21.175 9.394 1.00 0.00 N ATOM 0 H ARG A 2 -2.942 16.082 6.727 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.031 16.209 4.832 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.549 17.830 4.545 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.098 18.017 3.748 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.254 19.649 5.713 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.950 19.340 5.401 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.119 17.776 7.227 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.378 17.647 7.385 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.358 19.490 8.783 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.607 19.528 7.288 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.070 20.929 8.260 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.021 21.224 9.838 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.662 21.848 9.645 1.00 0.00 H new ATOM 19 N TYR A 3 -3.725 15.077 2.708 1.00 0.00 N ATOM 20 CA TYR A 3 -3.433 14.208 1.535 1.00 0.00 C ATOM 21 C TYR A 3 -2.516 14.911 0.427 1.00 0.00 C ATOM 22 O TYR A 3 -3.048 15.386 -0.631 1.00 0.00 O ATOM 23 CB TYR A 3 -4.814 13.892 0.889 1.00 0.00 C ATOM 24 CG TYR A 3 -5.969 13.581 1.845 1.00 0.00 C ATOM 25 CD1 TYR A 3 -6.001 12.376 2.553 1.00 0.00 C ATOM 26 CD2 TYR A 3 -6.936 14.559 2.105 1.00 0.00 C ATOM 27 CE1 TYR A 3 -6.994 12.149 3.502 1.00 0.00 C ATOM 28 CE2 TYR A 3 -7.928 14.329 3.054 1.00 0.00 C ATOM 29 CZ TYR A 3 -7.923 13.146 3.789 1.00 0.00 C ATOM 30 OH TYR A 3 -8.833 12.960 4.791 1.00 0.00 O ATOM 0 H TYR A 3 -4.548 15.636 2.482 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.886 13.329 1.877 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.103 14.743 0.272 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.689 13.041 0.219 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.254 11.620 2.363 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.912 15.495 1.567 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.044 11.200 4.015 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.700 15.066 3.220 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.407 13.751 4.862 1.00 0.00 H new ATOM 31 N LEU A 4 -1.231 15.080 0.726 1.00 0.00 N ATOM 32 CA LEU A 4 -0.105 15.892 0.187 1.00 0.00 C ATOM 33 C LEU A 4 0.190 15.387 -1.299 1.00 0.00 C ATOM 34 O LEU A 4 -0.734 14.763 -1.917 1.00 0.00 O ATOM 35 CB LEU A 4 1.201 15.984 1.134 1.00 0.00 C ATOM 36 CG LEU A 4 1.729 17.287 1.889 1.00 0.00 C ATOM 37 CD1 LEU A 4 2.620 16.989 3.115 1.00 0.00 C ATOM 38 CD2 LEU A 4 2.471 18.270 0.971 1.00 0.00 C ATOM 0 H LEU A 4 -0.872 14.542 1.515 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.413 16.937 0.164 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.053 15.235 1.912 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.034 15.644 0.518 1.00 0.00 H new ATOM 0 HG LEU A 4 0.808 17.754 2.239 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.937 17.927 3.571 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.055 16.405 3.842 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.497 16.425 2.799 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.801 19.131 1.552 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.337 17.775 0.532 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.802 18.602 0.177 1.00 0.00 H new ATOM 39 N ARG A 5 1.389 15.624 -1.807 1.00 0.00 N ATOM 40 CA ARG A 5 2.222 15.040 -2.896 1.00 0.00 C ATOM 41 C ARG A 5 2.481 13.490 -2.604 1.00 0.00 C ATOM 42 O ARG A 5 2.609 12.710 -3.611 1.00 0.00 O ATOM 43 CB ARG A 5 3.576 15.786 -3.334 1.00 0.00 C ATOM 44 CG ARG A 5 4.741 15.028 -4.059 1.00 0.00 C ATOM 45 CD ARG A 5 5.282 15.785 -5.300 1.00 0.00 C ATOM 46 NE ARG A 5 5.936 17.093 -4.977 1.00 0.00 N ATOM 47 CZ ARG A 5 5.735 18.281 -5.541 1.00 0.00 C ATOM 48 NH1 ARG A 5 4.908 18.505 -6.525 1.00 0.00 N ATOM 49 NH2 ARG A 5 6.401 19.287 -5.080 1.00 0.00 N ATOM 0 H ARG A 5 1.921 16.386 -1.386 1.00 0.00 H new ATOM 0 HA ARG A 5 1.606 15.197 -3.781 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.285 16.611 -3.984 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.000 16.225 -2.431 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.557 14.869 -3.354 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.389 14.043 -4.367 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.001 15.149 -5.816 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.459 15.963 -5.992 1.00 0.00 H new ATOM 0 HE ARG A 5 6.626 17.070 -4.226 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.360 17.738 -6.915 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.810 19.447 -6.904 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.055 19.155 -4.308 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.273 20.213 -5.488 1.00 0.00 H new ATOM 50 N ILE A 6 2.527 13.070 -1.350 1.00 0.00 N ATOM 51 CA ILE A 6 2.819 11.774 -0.670 1.00 0.00 C ATOM 52 C ILE A 6 1.683 11.573 0.438 1.00 0.00 C ATOM 53 O ILE A 6 1.566 12.456 1.351 1.00 0.00 O ATOM 54 CB ILE A 6 4.172 11.358 0.091 1.00 0.00 C ATOM 55 CG1 ILE A 6 4.416 12.066 1.483 1.00 0.00 C ATOM 56 CG2 ILE A 6 5.477 11.543 -0.748 1.00 0.00 C ATOM 57 CD1 ILE A 6 5.765 11.898 2.220 1.00 0.00 C ATOM 0 H ILE A 6 2.321 13.760 -0.628 1.00 0.00 H new ATOM 0 HA ILE A 6 2.900 11.162 -1.568 1.00 0.00 H new ATOM 0 HB ILE A 6 3.982 10.298 0.258 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.262 13.135 1.333 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.634 11.723 2.160 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.338 11.237 -0.154 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.421 10.930 -1.648 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.584 12.591 -1.029 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.741 12.457 3.155 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.934 10.842 2.433 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.572 12.276 1.592 1.00 0.00 H new ATOM 58 N HIS A 7 0.849 10.555 0.297 1.00 0.00 N ATOM 59 CA HIS A 7 -0.328 9.981 1.008 1.00 0.00 C ATOM 60 C HIS A 7 -0.154 8.511 1.564 1.00 0.00 C ATOM 61 O HIS A 7 -0.810 7.501 1.178 1.00 0.00 O ATOM 62 CB HIS A 7 -1.604 10.148 0.024 1.00 0.00 C ATOM 63 CG HIS A 7 -1.180 10.509 -1.404 1.00 0.00 C ATOM 64 ND1 HIS A 7 -0.687 11.892 -1.442 1.00 0.00 N ATOM 65 CD2 HIS A 7 -1.064 9.978 -2.676 1.00 0.00 C ATOM 66 CE1 HIS A 7 -0.305 11.988 -2.727 1.00 0.00 C ATOM 67 NE2 HIS A 7 -0.499 10.916 -3.536 1.00 0.00 N ATOM 0 H HIS A 7 1.016 9.961 -0.516 1.00 0.00 H new ATOM 0 HA HIS A 7 -0.470 10.538 1.934 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.175 9.220 0.010 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.264 10.923 0.414 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.367 8.981 -2.961 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.144 12.894 -3.106 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -0.284 10.821 -4.529 1.00 0.00 H new ATOM 68 N PRO A 8 0.834 8.591 2.498 1.00 0.00 N ATOM 69 CA PRO A 8 1.128 7.243 3.224 1.00 0.00 C ATOM 70 C PRO A 8 0.064 6.239 3.874 1.00 0.00 C ATOM 71 O PRO A 8 0.387 5.016 4.026 1.00 0.00 O ATOM 72 CB PRO A 8 2.288 7.667 4.202 1.00 0.00 C ATOM 73 CG PRO A 8 2.482 9.218 4.352 1.00 0.00 C ATOM 74 CD PRO A 8 1.727 9.670 3.068 1.00 0.00 C ATOM 0 HA PRO A 8 1.295 6.521 2.424 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.090 7.242 5.186 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.222 7.230 3.848 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.038 9.614 5.265 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.531 9.515 4.353 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.125 10.549 3.298 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.453 9.970 2.312 1.00 0.00 H new ATOM 75 N GLN A 9 -1.154 6.718 4.108 1.00 0.00 N ATOM 76 CA GLN A 9 -2.474 6.169 4.529 1.00 0.00 C ATOM 77 C GLN A 9 -3.343 5.380 3.443 1.00 0.00 C ATOM 78 O GLN A 9 -4.153 4.484 3.886 1.00 0.00 O ATOM 79 CB GLN A 9 -3.451 7.347 4.951 1.00 0.00 C ATOM 80 CG GLN A 9 -4.944 6.997 5.348 1.00 0.00 C ATOM 81 CD GLN A 9 -5.241 6.182 6.619 1.00 0.00 C ATOM 82 OE1 GLN A 9 -4.305 5.743 7.304 1.00 0.00 O ATOM 83 NE2 GLN A 9 -6.462 5.922 7.018 1.00 0.00 N ATOM 0 H GLN A 9 -1.273 7.723 3.981 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.167 5.475 5.311 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.998 7.864 5.796 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.487 8.057 4.125 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.483 7.940 5.437 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.382 6.457 4.509 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.258 6.266 6.481 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.616 5.376 7.865 1.00 0.00 H new ATOM 84 N SER A 10 -3.297 5.761 2.174 1.00 0.00 N ATOM 85 CA SER A 10 -3.939 5.281 0.914 1.00 0.00 C ATOM 86 C SER A 10 -3.334 3.912 0.361 1.00 0.00 C ATOM 87 O SER A 10 -4.138 3.038 -0.104 1.00 0.00 O ATOM 88 CB SER A 10 -4.010 6.278 -0.309 1.00 0.00 C ATOM 89 OG SER A 10 -4.803 5.868 -1.454 1.00 0.00 O ATOM 0 H SER A 10 -2.704 6.559 1.947 1.00 0.00 H new ATOM 0 HA SER A 10 -4.957 5.155 1.283 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.404 7.228 0.052 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.992 6.465 -0.652 1.00 0.00 H new ATOM 0 HG SER A 10 -4.770 6.566 -2.141 1.00 0.00 H new ATOM 90 N TRP A 11 -2.016 3.785 0.343 1.00 0.00 N ATOM 91 CA TRP A 11 -1.065 2.676 0.061 1.00 0.00 C ATOM 92 C TRP A 11 -1.341 1.540 1.148 1.00 0.00 C ATOM 93 O TRP A 11 -1.081 0.335 0.807 1.00 0.00 O ATOM 94 CB TRP A 11 0.418 3.084 0.385 1.00 0.00 C ATOM 95 CG TRP A 11 1.413 4.353 0.382 1.00 0.00 C ATOM 96 CD1 TRP A 11 1.212 5.471 -0.474 1.00 0.00 C ATOM 97 CD2 TRP A 11 2.563 4.615 1.116 1.00 0.00 C ATOM 98 NE1 TRP A 11 2.256 6.401 -0.383 1.00 0.00 N ATOM 99 CE2 TRP A 11 3.061 5.859 0.638 1.00 0.00 C ATOM 100 CE3 TRP A 11 3.231 3.946 2.187 1.00 0.00 C ATOM 101 CZ2 TRP A 11 4.216 6.467 1.205 1.00 0.00 C ATOM 102 CZ3 TRP A 11 4.437 4.527 2.679 1.00 0.00 C ATOM 103 CH2 TRP A 11 4.902 5.755 2.185 1.00 0.00 C ATOM 0 H TRP A 11 -1.470 4.616 0.569 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.192 2.391 -0.983 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.511 2.744 1.416 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.972 2.379 -0.234 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.354 5.589 -1.119 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.398 7.256 -0.921 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.837 3.033 2.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.548 7.444 0.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.001 4.014 3.444 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.822 6.161 2.578 1.00 0.00 H new ATOM 104 N VAL A 12 -1.682 1.899 2.377 1.00 0.00 N ATOM 105 CA VAL A 12 -1.762 1.197 3.694 1.00 0.00 C ATOM 106 C VAL A 12 -2.834 0.043 3.399 1.00 0.00 C ATOM 107 O VAL A 12 -2.640 -1.116 3.891 1.00 0.00 O ATOM 108 CB VAL A 12 -2.365 1.889 4.997 1.00 0.00 C ATOM 109 CG1 VAL A 12 -3.599 1.180 5.646 1.00 0.00 C ATOM 110 CG2 VAL A 12 -1.413 2.085 6.213 1.00 0.00 C ATOM 0 H VAL A 12 -1.965 2.869 2.517 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.721 1.005 3.954 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.616 2.839 4.525 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.921 1.741 6.523 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.415 1.136 4.924 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.323 0.168 5.943 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.956 2.566 7.026 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.045 1.115 6.547 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.571 2.711 5.918 1.00 0.00 H new ATOM 111 N HIS A 13 -3.940 0.401 2.764 1.00 0.00 N ATOM 112 CA HIS A 13 -5.173 -0.278 2.279 1.00 0.00 C ATOM 113 C HIS A 13 -4.954 -1.372 1.138 1.00 0.00 C ATOM 114 O HIS A 13 -5.560 -2.489 1.246 1.00 0.00 O ATOM 115 CB HIS A 13 -6.235 0.870 1.841 1.00 0.00 C ATOM 116 CG HIS A 13 -7.522 0.226 1.308 1.00 0.00 C ATOM 117 ND1 HIS A 13 -8.034 -0.722 2.307 1.00 0.00 N ATOM 118 CD2 HIS A 13 -8.321 0.145 0.185 1.00 0.00 C ATOM 119 CE1 HIS A 13 -9.051 -1.276 1.625 1.00 0.00 C ATOM 120 NE2 HIS A 13 -9.307 -0.819 0.373 1.00 0.00 N ATOM 0 H HIS A 13 -4.021 1.388 2.519 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.563 -0.875 3.103 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.465 1.507 2.695 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.795 1.509 1.075 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.199 0.741 -0.707 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.648 -2.063 2.061 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.042 -1.110 -0.272 1.00 0.00 H new ATOM 121 N GLN A 14 -4.200 -1.039 0.101 1.00 0.00 N ATOM 122 CA GLN A 14 -3.493 -1.790 -0.973 1.00 0.00 C ATOM 123 C GLN A 14 -2.347 -2.805 -0.520 1.00 0.00 C ATOM 124 O GLN A 14 -2.111 -3.818 -1.257 1.00 0.00 O ATOM 125 CB GLN A 14 -2.719 -0.782 -1.917 1.00 0.00 C ATOM 126 CG GLN A 14 -1.928 -1.338 -3.171 1.00 0.00 C ATOM 127 CD GLN A 14 -2.618 -1.466 -4.540 1.00 0.00 C ATOM 128 OE1 GLN A 14 -1.990 -1.921 -5.508 1.00 0.00 O ATOM 129 NE2 GLN A 14 -3.865 -1.111 -4.735 1.00 0.00 N ATOM 0 H GLN A 14 -4.029 -0.044 -0.046 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.308 -2.353 -1.428 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.445 -0.056 -2.284 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.007 -0.236 -1.298 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.056 -0.699 -3.310 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.558 -2.328 -2.904 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.414 -0.733 -3.963 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -4.286 -1.213 -5.658 1.00 0.00 H new ATOM 130 N ILE A 15 -1.782 -2.607 0.664 1.00 0.00 N ATOM 131 CA ILE A 15 -0.743 -3.307 1.471 1.00 0.00 C ATOM 132 C ILE A 15 -1.444 -4.564 2.166 1.00 0.00 C ATOM 133 O ILE A 15 -0.931 -5.718 1.948 1.00 0.00 O ATOM 134 CB ILE A 15 0.169 -2.669 2.632 1.00 0.00 C ATOM 135 CG1 ILE A 15 1.342 -1.729 2.141 1.00 0.00 C ATOM 136 CG2 ILE A 15 0.802 -3.703 3.620 1.00 0.00 C ATOM 137 CD1 ILE A 15 2.810 -2.146 2.390 1.00 0.00 C ATOM 0 H ILE A 15 -2.096 -1.794 1.195 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.006 -3.411 0.674 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.580 -2.070 3.150 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.220 -1.590 1.067 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.196 -0.755 2.607 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.398 -3.176 4.365 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.010 -4.262 4.118 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.440 -4.392 3.066 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.478 -1.384 1.988 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.982 -2.250 3.461 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.006 -3.098 1.897 1.00 0.00 H new ATOM 138 N ALA A 16 -2.578 -4.389 2.827 1.00 0.00 N ATOM 139 CA ALA A 16 -3.600 -5.275 3.454 1.00 0.00 C ATOM 140 C ALA A 16 -4.406 -6.227 2.453 1.00 0.00 C ATOM 141 O ALA A 16 -4.833 -7.348 2.885 1.00 0.00 O ATOM 142 CB ALA A 16 -4.695 -4.299 4.014 1.00 0.00 C ATOM 0 H ALA A 16 -2.876 -3.424 2.973 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.070 -5.912 4.162 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.486 -4.876 4.493 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.244 -3.626 4.743 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.116 -3.716 3.195 1.00 0.00 H new ATOM 143 N LEU A 17 -4.695 -5.747 1.254 1.00 0.00 N ATOM 144 CA LEU A 17 -5.589 -6.098 0.112 1.00 0.00 C ATOM 145 C LEU A 17 -4.780 -7.110 -0.823 1.00 0.00 C ATOM 146 O LEU A 17 -5.287 -8.234 -1.139 1.00 0.00 O ATOM 147 CB LEU A 17 -6.239 -4.841 -0.668 1.00 0.00 C ATOM 148 CG LEU A 17 -6.715 -4.759 -2.182 1.00 0.00 C ATOM 149 CD1 LEU A 17 -6.197 -5.913 -3.057 1.00 0.00 C ATOM 150 CD2 LEU A 17 -8.247 -4.666 -2.363 1.00 0.00 C ATOM 0 H LEU A 17 -4.194 -4.900 0.985 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.486 -6.582 0.498 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.116 -4.567 -0.081 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.515 -4.034 -0.555 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.267 -3.824 -2.518 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.563 -5.789 -4.076 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.107 -5.907 -3.059 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.554 -6.862 -2.656 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.485 -4.614 -3.425 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.719 -5.547 -1.928 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.619 -3.771 -1.863 1.00 0.00 H new ATOM 151 N ARG A 18 -3.529 -6.755 -1.119 1.00 0.00 N ATOM 152 CA ARG A 18 -2.297 -7.417 -1.627 1.00 0.00 C ATOM 153 C ARG A 18 -1.688 -8.431 -0.547 1.00 0.00 C ATOM 154 O ARG A 18 -1.011 -9.424 -1.017 1.00 0.00 O ATOM 155 CB ARG A 18 -1.159 -6.487 -2.283 1.00 0.00 C ATOM 156 CG ARG A 18 0.157 -6.029 -1.570 1.00 0.00 C ATOM 157 CD ARG A 18 1.271 -7.108 -1.582 1.00 0.00 C ATOM 158 NE ARG A 18 1.990 -7.227 -2.890 1.00 0.00 N ATOM 159 CZ ARG A 18 3.098 -7.910 -3.165 1.00 0.00 C ATOM 160 NH1 ARG A 18 3.703 -8.708 -2.328 1.00 0.00 N ATOM 161 NH2 ARG A 18 3.608 -7.781 -4.345 1.00 0.00 N ATOM 0 H ARG A 18 -3.300 -5.771 -0.976 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.665 -7.970 -2.491 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.843 -7.000 -3.191 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.664 -5.572 -2.593 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.530 -5.127 -2.056 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.071 -5.764 -0.538 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.995 -6.876 -0.801 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.830 -8.073 -1.332 1.00 0.00 H new ATOM 0 HE ARG A 18 1.577 -6.718 -3.672 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.328 -8.841 -1.389 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.551 -9.198 -2.613 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.161 -7.171 -5.030 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.457 -8.289 -4.592 1.00 0.00 H new ATOM 162 N MET A 19 -1.984 -8.309 0.737 1.00 0.00 N ATOM 163 CA MET A 19 -1.699 -9.098 1.973 1.00 0.00 C ATOM 164 C MET A 19 -2.610 -10.414 1.987 1.00 0.00 C ATOM 165 O MET A 19 -2.048 -11.537 2.212 1.00 0.00 O ATOM 166 CB MET A 19 -1.748 -8.162 3.248 1.00 0.00 C ATOM 167 CG MET A 19 -0.460 -7.706 4.020 1.00 0.00 C ATOM 168 SD MET A 19 -0.732 -6.679 5.475 1.00 0.00 S ATOM 169 CE MET A 19 -2.049 -7.545 6.338 1.00 0.00 C ATOM 0 H MET A 19 -2.540 -7.497 1.006 1.00 0.00 H new ATOM 0 HA MET A 19 -0.679 -9.482 1.990 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.266 -7.252 2.945 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.385 -8.664 3.977 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.090 -8.596 4.326 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.179 -7.158 3.328 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.181 -7.112 7.329 1.00 0.00 H new ATOM 0 HE2 MET A 19 -2.977 -7.450 5.774 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.789 -8.599 6.434 1.00 0.00 H new ATOM 170 N GLU A 20 -3.921 -10.251 1.884 1.00 0.00 N ATOM 171 CA GLU A 20 -5.133 -11.066 2.174 1.00 0.00 C ATOM 172 C GLU A 20 -5.434 -12.296 1.200 1.00 0.00 C ATOM 173 O GLU A 20 -6.438 -13.039 1.466 1.00 0.00 O ATOM 174 CB GLU A 20 -6.365 -10.058 2.334 1.00 0.00 C ATOM 175 CG GLU A 20 -7.772 -10.694 2.648 1.00 0.00 C ATOM 176 CD GLU A 20 -7.884 -11.699 3.816 1.00 0.00 C ATOM 177 OE1 GLU A 20 -7.026 -12.522 4.114 1.00 0.00 O ATOM 178 OE2 GLU A 20 -9.070 -11.570 4.499 1.00 0.00 O ATOM 0 H GLU A 20 -4.238 -9.354 1.517 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.942 -11.603 3.103 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.126 -9.354 3.131 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.452 -9.480 1.414 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.468 -9.878 2.845 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.118 -11.196 1.744 1.00 0.00 H new ATOM 179 N VAL A 21 -4.706 -12.415 0.100 1.00 0.00 N ATOM 180 CA VAL A 21 -4.814 -13.181 -1.174 1.00 0.00 C ATOM 181 C VAL A 21 -3.409 -13.939 -1.251 1.00 0.00 C ATOM 182 O VAL A 21 -3.402 -15.210 -1.145 1.00 0.00 O ATOM 183 CB VAL A 21 -4.899 -12.447 -2.586 1.00 0.00 C ATOM 184 CG1 VAL A 21 -5.242 -13.361 -3.810 1.00 0.00 C ATOM 185 CG2 VAL A 21 -5.920 -11.283 -2.738 1.00 0.00 C ATOM 0 H VAL A 21 -3.846 -11.869 0.060 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.763 -13.710 -1.090 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.874 -12.078 -2.594 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.274 -12.758 -4.717 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.479 -14.132 -3.914 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.213 -13.831 -3.653 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.865 -10.881 -3.750 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.927 -11.655 -2.549 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.684 -10.496 -2.022 1.00 0.00 H new ATOM 186 N LEU A 22 -2.311 -13.200 -1.297 1.00 0.00 N ATOM 187 CA LEU A 22 -0.861 -13.458 -1.523 1.00 0.00 C ATOM 188 C LEU A 22 -0.027 -12.640 -0.556 1.00 0.00 C ATOM 189 O LEU A 22 1.152 -12.323 -0.843 1.00 0.00 O ATOM 190 CB LEU A 22 -0.496 -13.220 -3.030 1.00 0.00 C ATOM 191 CG LEU A 22 0.000 -14.361 -3.982 1.00 0.00 C ATOM 192 CD1 LEU A 22 -0.903 -15.605 -3.884 1.00 0.00 C ATOM 193 CD2 LEU A 22 0.133 -13.932 -5.458 1.00 0.00 C ATOM 194 OXT LEU A 22 -0.547 -12.281 0.546 1.00 0.00 O ATOM 0 H LEU A 22 -2.428 -12.198 -1.147 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.631 -14.503 -1.316 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.382 -12.791 -3.498 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.276 -12.450 -3.043 1.00 0.00 H new ATOM 0 HG LEU A 22 1.003 -14.605 -3.632 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.532 -16.378 -4.557 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.896 -15.980 -2.861 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.922 -15.338 -4.165 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.481 -14.777 -6.052 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.837 -13.602 -5.830 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.849 -13.114 -5.536 1.00 0.00 H new TER 195 LEU A 22