USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 252 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 118:sc= 0.459 USER MOD Single : A 25 GLN : amide:sc= 0.228 K(o=0.23,f=-1.5) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 1.816 1.040 -1.843 1.00 33.30 N ATOM 2 CA PRO A 1 3.238 0.739 -2.031 1.00 41.44 C ATOM 3 C PRO A 1 3.469 -0.326 -3.098 1.00 5.32 C ATOM 4 O PRO A 1 4.267 -0.136 -4.016 1.00 24.31 O ATOM 5 CB PRO A 1 3.677 0.225 -0.658 1.00 10.20 C ATOM 6 CG PRO A 1 2.432 -0.308 -0.037 1.00 51.25 C ATOM 7 CD PRO A 1 1.312 0.558 -0.546 1.00 5.14 C ATOM 0 H2 PRO A 1 1.277 0.612 -2.596 1.00 33.30 H new ATOM 0 H3 PRO A 1 1.672 2.048 -1.909 1.00 33.30 H new ATOM 0 HA PRO A 1 3.797 1.610 -2.373 1.00 41.44 H new ATOM 0 HB2 PRO A 1 4.437 -0.551 -0.750 1.00 10.20 H new ATOM 0 HB3 PRO A 1 4.109 1.024 -0.056 1.00 10.20 H new ATOM 0 HG2 PRO A 1 2.275 -1.351 -0.312 1.00 51.25 H new ATOM 0 HG3 PRO A 1 2.491 -0.270 1.051 1.00 51.25 H new ATOM 0 HD2 PRO A 1 0.387 -0.007 -0.659 1.00 5.14 H new ATOM 0 HD3 PRO A 1 1.101 1.383 0.135 1.00 5.14 H new ATOM 15 N VAL A 2 2.766 -1.447 -2.971 1.00 1.54 N ATOM 16 CA VAL A 2 2.894 -2.542 -3.925 1.00 12.43 C ATOM 17 C VAL A 2 1.534 -2.944 -4.485 1.00 21.15 C ATOM 18 O VAL A 2 1.441 -3.808 -5.357 1.00 31.13 O ATOM 19 CB VAL A 2 3.556 -3.773 -3.280 1.00 23.52 C ATOM 20 CG1 VAL A 2 3.951 -4.786 -4.344 1.00 5.11 C ATOM 21 CG2 VAL A 2 4.764 -3.357 -2.454 1.00 31.24 C ATOM 0 H VAL A 2 2.102 -1.621 -2.217 1.00 1.54 H new ATOM 0 HA VAL A 2 3.526 -2.183 -4.737 1.00 12.43 H new ATOM 0 HB VAL A 2 2.834 -4.245 -2.614 1.00 23.52 H new ATOM 0 HG11 VAL A 2 4.417 -5.649 -3.869 1.00 5.11 H new ATOM 0 HG12 VAL A 2 3.063 -5.107 -4.888 1.00 5.11 H new ATOM 0 HG13 VAL A 2 4.656 -4.329 -5.038 1.00 5.11 H new ATOM 0 HG21 VAL A 2 5.220 -4.240 -2.005 1.00 31.24 H new ATOM 0 HG22 VAL A 2 5.491 -2.861 -3.097 1.00 31.24 H new ATOM 0 HG23 VAL A 2 4.448 -2.672 -1.667 1.00 31.24 H new ATOM 31 N PHE A 3 0.481 -2.312 -3.978 1.00 10.34 N ATOM 32 CA PHE A 3 -0.875 -2.604 -4.427 1.00 13.04 C ATOM 33 C PHE A 3 -1.172 -1.907 -5.751 1.00 64.24 C ATOM 34 O PHE A 3 -1.982 -2.382 -6.548 1.00 3.31 O ATOM 35 CB PHE A 3 -1.891 -2.166 -3.369 1.00 62.50 C ATOM 36 CG PHE A 3 -2.312 -3.275 -2.447 1.00 65.12 C ATOM 37 CD1 PHE A 3 -3.360 -4.116 -2.786 1.00 44.42 C ATOM 38 CD2 PHE A 3 -1.659 -3.477 -1.242 1.00 23.21 C ATOM 39 CE1 PHE A 3 -3.749 -5.136 -1.939 1.00 52.03 C ATOM 40 CE2 PHE A 3 -2.044 -4.496 -0.391 1.00 64.31 C ATOM 41 CZ PHE A 3 -3.090 -5.327 -0.741 1.00 23.31 C ATOM 0 H PHE A 3 0.541 -1.594 -3.256 1.00 10.34 H new ATOM 0 HA PHE A 3 -0.957 -3.681 -4.577 1.00 13.04 H new ATOM 0 HB2 PHE A 3 -1.462 -1.356 -2.778 1.00 62.50 H new ATOM 0 HB3 PHE A 3 -2.773 -1.764 -3.868 1.00 62.50 H new ATOM 0 HD1 PHE A 3 -3.878 -3.973 -3.723 1.00 44.42 H new ATOM 0 HD2 PHE A 3 -0.839 -2.831 -0.964 1.00 23.21 H new ATOM 0 HE1 PHE A 3 -4.568 -5.784 -2.214 1.00 52.03 H new ATOM 0 HE2 PHE A 3 -1.528 -4.642 0.546 1.00 64.31 H new ATOM 0 HZ PHE A 3 -3.392 -6.125 -0.079 1.00 23.31 H new ATOM 51 N VAL A 4 -0.510 -0.777 -5.980 1.00 64.41 N ATOM 52 CA VAL A 4 -0.701 -0.014 -7.208 1.00 24.52 C ATOM 53 C VAL A 4 0.252 -0.485 -8.301 1.00 74.32 C ATOM 54 O VAL A 4 -0.114 -0.542 -9.475 1.00 51.42 O ATOM 55 CB VAL A 4 -0.488 1.493 -6.971 1.00 22.51 C ATOM 56 CG1 VAL A 4 -0.879 2.288 -8.207 1.00 32.01 C ATOM 57 CG2 VAL A 4 -1.277 1.957 -5.756 1.00 3.00 C ATOM 0 H VAL A 4 0.163 -0.370 -5.331 1.00 64.41 H new ATOM 0 HA VAL A 4 -1.729 -0.182 -7.529 1.00 24.52 H new ATOM 0 HB VAL A 4 0.570 1.667 -6.777 1.00 22.51 H new ATOM 0 HG11 VAL A 4 -0.722 3.350 -8.021 1.00 32.01 H new ATOM 0 HG12 VAL A 4 -0.266 1.973 -9.051 1.00 32.01 H new ATOM 0 HG13 VAL A 4 -1.930 2.111 -8.436 1.00 32.01 H new ATOM 0 HG21 VAL A 4 -1.115 3.024 -5.603 1.00 3.00 H new ATOM 0 HG22 VAL A 4 -2.339 1.771 -5.919 1.00 3.00 H new ATOM 0 HG23 VAL A 4 -0.943 1.409 -4.875 1.00 3.00 H new ATOM 67 N SER A 5 1.475 -0.823 -7.907 1.00 64.25 N ATOM 68 CA SER A 5 2.482 -1.287 -8.855 1.00 5.42 C ATOM 69 C SER A 5 2.082 -2.628 -9.460 1.00 71.45 C ATOM 70 O SER A 5 2.431 -2.937 -10.600 1.00 73.20 O ATOM 71 CB SER A 5 3.843 -1.411 -8.165 1.00 74.14 C ATOM 72 OG SER A 5 4.722 -0.381 -8.582 1.00 53.30 O ATOM 0 H SER A 5 1.793 -0.785 -6.939 1.00 64.25 H new ATOM 0 HA SER A 5 2.555 -0.554 -9.658 1.00 5.42 H new ATOM 0 HB2 SER A 5 3.712 -1.366 -7.084 1.00 74.14 H new ATOM 0 HB3 SER A 5 4.282 -2.382 -8.392 1.00 74.14 H new ATOM 0 HG SER A 5 5.583 -0.482 -8.126 1.00 53.30 H new ATOM 78 N VAL A 6 1.347 -3.423 -8.689 1.00 54.11 N ATOM 79 CA VAL A 6 0.897 -4.732 -9.148 1.00 53.53 C ATOM 80 C VAL A 6 -0.333 -4.608 -10.040 1.00 54.24 C ATOM 81 O VAL A 6 -0.602 -5.478 -10.869 1.00 34.12 O ATOM 82 CB VAL A 6 0.567 -5.659 -7.964 1.00 20.22 C ATOM 83 CG1 VAL A 6 -0.698 -5.195 -7.258 1.00 21.12 C ATOM 84 CG2 VAL A 6 0.426 -7.098 -8.438 1.00 12.24 C ATOM 0 H VAL A 6 1.050 -3.183 -7.743 1.00 54.11 H new ATOM 0 HA VAL A 6 1.716 -5.165 -9.721 1.00 53.53 H new ATOM 0 HB VAL A 6 1.389 -5.614 -7.250 1.00 20.22 H new ATOM 0 HG11 VAL A 6 -0.915 -5.863 -6.424 1.00 21.12 H new ATOM 0 HG12 VAL A 6 -0.555 -4.181 -6.884 1.00 21.12 H new ATOM 0 HG13 VAL A 6 -1.532 -5.208 -7.960 1.00 21.12 H new ATOM 0 HG21 VAL A 6 0.193 -7.740 -7.588 1.00 12.24 H new ATOM 0 HG22 VAL A 6 -0.377 -7.162 -9.172 1.00 12.24 H new ATOM 0 HG23 VAL A 6 1.361 -7.424 -8.893 1.00 12.24 H new ATOM 94 N TYR A 7 -1.077 -3.521 -9.866 1.00 42.10 N ATOM 95 CA TYR A 7 -2.280 -3.284 -10.654 1.00 53.41 C ATOM 96 C TYR A 7 -1.961 -2.472 -11.906 1.00 24.30 C ATOM 97 O TYR A 7 -2.674 -2.546 -12.907 1.00 53.02 O ATOM 98 CB TYR A 7 -3.330 -2.554 -9.814 1.00 4.30 C ATOM 99 CG TYR A 7 -4.719 -3.138 -9.939 1.00 24.15 C ATOM 100 CD1 TYR A 7 -5.086 -4.268 -9.218 1.00 65.13 C ATOM 101 CD2 TYR A 7 -5.664 -2.559 -10.776 1.00 34.30 C ATOM 102 CE1 TYR A 7 -6.353 -4.806 -9.330 1.00 11.33 C ATOM 103 CE2 TYR A 7 -6.935 -3.089 -10.893 1.00 21.35 C ATOM 104 CZ TYR A 7 -7.274 -4.213 -10.168 1.00 12.32 C ATOM 105 OH TYR A 7 -8.538 -4.744 -10.281 1.00 34.45 O ATOM 0 H TYR A 7 -0.868 -2.790 -9.186 1.00 42.10 H new ATOM 0 HA TYR A 7 -2.678 -4.251 -10.962 1.00 53.41 H new ATOM 0 HB2 TYR A 7 -3.027 -2.579 -8.767 1.00 4.30 H new ATOM 0 HB3 TYR A 7 -3.357 -1.506 -10.113 1.00 4.30 H new ATOM 0 HD1 TYR A 7 -4.368 -4.733 -8.559 1.00 65.13 H new ATOM 0 HD2 TYR A 7 -5.401 -1.680 -11.345 1.00 34.30 H new ATOM 0 HE1 TYR A 7 -6.621 -5.686 -8.765 1.00 11.33 H new ATOM 0 HE2 TYR A 7 -7.658 -2.626 -11.548 1.00 21.35 H new ATOM 0 HH TYR A 7 -9.063 -4.207 -10.911 1.00 34.45 H new ATOM 115 N LEU A 8 -0.883 -1.699 -11.842 1.00 45.21 N ATOM 116 CA LEU A 8 -0.466 -0.873 -12.970 1.00 45.00 C ATOM 117 C LEU A 8 0.528 -1.620 -13.854 1.00 71.11 C ATOM 118 O LEU A 8 0.874 -1.161 -14.942 1.00 14.54 O ATOM 119 CB LEU A 8 0.160 0.430 -12.470 1.00 15.44 C ATOM 120 CG LEU A 8 -0.797 1.612 -12.300 1.00 64.42 C ATOM 121 CD1 LEU A 8 -1.994 1.212 -11.452 1.00 60.21 C ATOM 122 CD2 LEU A 8 -0.074 2.798 -11.680 1.00 3.23 C ATOM 0 H LEU A 8 -0.282 -1.627 -11.021 1.00 45.21 H new ATOM 0 HA LEU A 8 -1.350 -0.640 -13.564 1.00 45.00 H new ATOM 0 HB2 LEU A 8 0.639 0.235 -11.510 1.00 15.44 H new ATOM 0 HB3 LEU A 8 0.947 0.722 -13.165 1.00 15.44 H new ATOM 0 HG LEU A 8 -1.158 1.907 -13.285 1.00 64.42 H new ATOM 0 HD11 LEU A 8 -2.663 2.065 -11.342 1.00 60.21 H new ATOM 0 HD12 LEU A 8 -2.526 0.393 -11.937 1.00 60.21 H new ATOM 0 HD13 LEU A 8 -1.652 0.890 -10.468 1.00 60.21 H new ATOM 0 HD21 LEU A 8 -0.770 3.629 -11.566 1.00 3.23 H new ATOM 0 HD22 LEU A 8 0.316 2.516 -10.702 1.00 3.23 H new ATOM 0 HD23 LEU A 8 0.750 3.100 -12.326 1.00 3.23 H new ATOM 134 N ASN A 9 0.982 -2.776 -13.380 1.00 14.23 N ATOM 135 CA ASN A 9 1.934 -3.588 -14.128 1.00 42.10 C ATOM 136 C ASN A 9 1.219 -4.695 -14.897 1.00 3.20 C ATOM 137 O ASN A 9 1.495 -4.925 -16.075 1.00 3.45 O ATOM 138 CB ASN A 9 2.971 -4.197 -13.182 1.00 1.42 C ATOM 139 CG ASN A 9 3.705 -5.368 -13.805 1.00 63.01 C ATOM 140 OD1 ASN A 9 4.437 -5.208 -14.782 1.00 51.41 O ATOM 141 ND2 ASN A 9 3.512 -6.555 -13.241 1.00 45.30 N ATOM 0 H ASN A 9 0.706 -3.171 -12.481 1.00 14.23 H new ATOM 0 HA ASN A 9 2.441 -2.941 -14.844 1.00 42.10 H new ATOM 0 HB2 ASN A 9 3.692 -3.431 -12.896 1.00 1.42 H new ATOM 0 HB3 ASN A 9 2.476 -4.527 -12.268 1.00 1.42 H new ATOM 0 HD21 ASN A 9 3.979 -7.380 -13.617 1.00 45.30 H new ATOM 0 HD22 ASN A 9 2.896 -6.641 -12.432 1.00 45.30 H new ATOM 148 N ARG A 10 0.299 -5.377 -14.223 1.00 3.02 N ATOM 149 CA ARG A 10 -0.455 -6.460 -14.842 1.00 30.10 C ATOM 150 C ARG A 10 -1.487 -5.912 -15.823 1.00 71.12 C ATOM 151 O ARG A 10 -2.025 -6.649 -16.649 1.00 74.13 O ATOM 152 CB ARG A 10 -1.151 -7.303 -13.771 1.00 43.33 C ATOM 153 CG ARG A 10 -1.137 -8.794 -14.066 1.00 3.14 C ATOM 154 CD ARG A 10 -1.439 -9.611 -12.819 1.00 51.40 C ATOM 155 NE ARG A 10 -2.614 -9.111 -12.109 1.00 63.32 N ATOM 156 CZ ARG A 10 -3.857 -9.250 -12.557 1.00 3.52 C ATOM 157 NH1 ARG A 10 -4.086 -9.869 -13.706 1.00 42.15 N ATOM 158 NH2 ARG A 10 -4.874 -8.768 -11.854 1.00 22.04 N ATOM 0 H ARG A 10 0.058 -5.199 -13.248 1.00 3.02 H new ATOM 0 HA ARG A 10 0.245 -7.089 -15.391 1.00 30.10 H new ATOM 0 HB2 ARG A 10 -0.667 -7.127 -12.810 1.00 43.33 H new ATOM 0 HB3 ARG A 10 -2.184 -6.970 -13.673 1.00 43.33 H new ATOM 0 HG2 ARG A 10 -1.873 -9.020 -14.838 1.00 3.14 H new ATOM 0 HG3 ARG A 10 -0.162 -9.079 -14.462 1.00 3.14 H new ATOM 0 HD2 ARG A 10 -1.600 -10.652 -13.098 1.00 51.40 H new ATOM 0 HD3 ARG A 10 -0.576 -9.589 -12.153 1.00 51.40 H new ATOM 0 HE ARG A 10 -2.472 -8.629 -11.221 1.00 63.32 H new ATOM 0 HH11 ARG A 10 -3.307 -10.240 -14.249 1.00 42.15 H new ATOM 0 HH12 ARG A 10 -5.042 -9.974 -14.047 1.00 42.15 H new ATOM 0 HH21 ARG A 10 -4.702 -8.291 -10.969 1.00 22.04 H new ATOM 0 HH22 ARG A 10 -5.828 -8.875 -12.198 1.00 22.04 H new ATOM 172 N SER A 11 -1.758 -4.615 -15.726 1.00 13.53 N ATOM 173 CA SER A 11 -2.729 -3.969 -16.602 1.00 1.55 C ATOM 174 C SER A 11 -2.171 -3.818 -18.013 1.00 44.43 C ATOM 175 O SER A 11 -2.917 -3.829 -18.992 1.00 52.20 O ATOM 176 CB SER A 11 -3.116 -2.597 -16.045 1.00 34.22 C ATOM 177 OG SER A 11 -4.120 -2.715 -15.051 1.00 24.31 O ATOM 0 H SER A 11 -1.319 -3.990 -15.050 1.00 13.53 H new ATOM 0 HA SER A 11 -3.617 -4.599 -16.647 1.00 1.55 H new ATOM 0 HB2 SER A 11 -2.237 -2.111 -15.622 1.00 34.22 H new ATOM 0 HB3 SER A 11 -3.474 -1.960 -16.854 1.00 34.22 H new ATOM 0 HG SER A 11 -3.773 -2.389 -14.195 1.00 24.31 H new ATOM 183 N TRP A 12 -0.854 -3.676 -18.110 1.00 23.44 N ATOM 184 CA TRP A 12 -0.194 -3.523 -19.401 1.00 51.14 C ATOM 185 C TRP A 12 -0.623 -4.623 -20.366 1.00 13.01 C ATOM 186 O TRP A 12 -0.920 -4.359 -21.532 1.00 21.10 O ATOM 187 CB TRP A 12 1.325 -3.545 -19.227 1.00 44.31 C ATOM 188 CG TRP A 12 1.984 -2.251 -19.598 1.00 44.31 C ATOM 189 CD1 TRP A 12 2.812 -2.028 -20.662 1.00 14.34 C ATOM 190 CD2 TRP A 12 1.873 -1.003 -18.905 1.00 53.34 C ATOM 191 NE1 TRP A 12 3.221 -0.716 -20.672 1.00 11.02 N ATOM 192 CE2 TRP A 12 2.658 -0.066 -19.605 1.00 62.04 C ATOM 193 CE3 TRP A 12 1.184 -0.585 -17.764 1.00 2.35 C ATOM 194 CZ2 TRP A 12 2.773 1.261 -19.199 1.00 22.55 C ATOM 195 CZ3 TRP A 12 1.300 0.732 -17.361 1.00 13.12 C ATOM 196 CH2 TRP A 12 2.088 1.642 -18.077 1.00 4.30 C ATOM 0 H TRP A 12 -0.222 -3.664 -17.309 1.00 23.44 H new ATOM 0 HA TRP A 12 -0.491 -2.562 -19.820 1.00 51.14 H new ATOM 0 HB2 TRP A 12 1.561 -3.780 -18.189 1.00 44.31 H new ATOM 0 HB3 TRP A 12 1.742 -4.345 -19.838 1.00 44.31 H new ATOM 0 HD1 TRP A 12 3.102 -2.773 -21.388 1.00 14.34 H new ATOM 0 HE1 TRP A 12 3.843 -0.294 -21.362 1.00 11.02 H new ATOM 0 HE3 TRP A 12 0.572 -1.278 -17.207 1.00 2.35 H new ATOM 0 HZ2 TRP A 12 3.381 1.964 -19.749 1.00 22.55 H new ATOM 0 HZ3 TRP A 12 0.774 1.065 -16.479 1.00 13.12 H new ATOM 0 HH2 TRP A 12 2.156 2.665 -17.737 1.00 4.30 H new ATOM 207 N LEU A 13 -0.655 -5.856 -19.873 1.00 62.35 N ATOM 208 CA LEU A 13 -1.049 -6.997 -20.693 1.00 23.43 C ATOM 209 C LEU A 13 -2.423 -7.515 -20.280 1.00 60.24 C ATOM 210 O LEU A 13 -2.990 -8.389 -20.934 1.00 60.53 O ATOM 211 CB LEU A 13 -0.013 -8.117 -20.575 1.00 1.24 C ATOM 212 CG LEU A 13 0.480 -8.717 -21.892 1.00 10.11 C ATOM 213 CD1 LEU A 13 1.499 -7.799 -22.548 1.00 43.23 C ATOM 214 CD2 LEU A 13 1.075 -10.098 -21.659 1.00 42.11 C ATOM 0 H LEU A 13 -0.413 -6.092 -18.910 1.00 62.35 H new ATOM 0 HA LEU A 13 -1.102 -6.667 -21.730 1.00 23.43 H new ATOM 0 HB2 LEU A 13 0.848 -7.732 -20.029 1.00 1.24 H new ATOM 0 HB3 LEU A 13 -0.440 -8.918 -19.972 1.00 1.24 H new ATOM 0 HG LEU A 13 -0.372 -8.819 -22.564 1.00 10.11 H new ATOM 0 HD11 LEU A 13 1.839 -8.242 -23.484 1.00 43.23 H new ATOM 0 HD12 LEU A 13 1.040 -6.831 -22.750 1.00 43.23 H new ATOM 0 HD13 LEU A 13 2.350 -7.664 -21.881 1.00 43.23 H new ATOM 0 HD21 LEU A 13 1.421 -10.510 -22.607 1.00 42.11 H new ATOM 0 HD22 LEU A 13 1.915 -10.020 -20.969 1.00 42.11 H new ATOM 0 HD23 LEU A 13 0.316 -10.754 -21.234 1.00 42.11 H new ATOM 226 N GLY A 14 -2.954 -6.967 -19.192 1.00 32.14 N ATOM 227 CA GLY A 14 -4.259 -7.385 -18.712 1.00 42.41 C ATOM 228 C GLY A 14 -5.393 -6.787 -19.521 1.00 45.24 C ATOM 229 O GLY A 14 -6.502 -7.321 -19.538 1.00 53.13 O ATOM 0 H GLY A 14 -2.504 -6.241 -18.634 1.00 32.14 H new ATOM 0 HA2 GLY A 14 -4.325 -8.472 -18.748 1.00 42.41 H new ATOM 0 HA3 GLY A 14 -4.369 -7.094 -17.667 1.00 42.41 H new ATOM 233 N LEU A 15 -5.115 -5.675 -20.193 1.00 54.40 N ATOM 234 CA LEU A 15 -6.122 -5.002 -21.007 1.00 45.14 C ATOM 235 C LEU A 15 -5.485 -4.353 -22.233 1.00 35.13 C ATOM 236 O LEU A 15 -5.916 -3.289 -22.678 1.00 3.15 O ATOM 237 CB LEU A 15 -6.853 -3.945 -20.179 1.00 15.23 C ATOM 238 CG LEU A 15 -8.379 -4.043 -20.162 1.00 33.21 C ATOM 239 CD1 LEU A 15 -8.930 -4.040 -21.579 1.00 60.15 C ATOM 240 CD2 LEU A 15 -8.825 -5.293 -19.417 1.00 61.34 C ATOM 0 H LEU A 15 -4.202 -5.221 -20.190 1.00 54.40 H new ATOM 0 HA LEU A 15 -6.840 -5.750 -21.345 1.00 45.14 H new ATOM 0 HB2 LEU A 15 -6.494 -4.005 -19.152 1.00 15.23 H new ATOM 0 HB3 LEU A 15 -6.576 -2.961 -20.557 1.00 15.23 H new ATOM 0 HG LEU A 15 -8.774 -3.172 -19.639 1.00 33.21 H new ATOM 0 HD11 LEU A 15 -10.017 -4.110 -21.547 1.00 60.15 H new ATOM 0 HD12 LEU A 15 -8.641 -3.116 -22.080 1.00 60.15 H new ATOM 0 HD13 LEU A 15 -8.527 -4.891 -22.128 1.00 60.15 H new ATOM 0 HD21 LEU A 15 -9.914 -5.346 -19.415 1.00 61.34 H new ATOM 0 HD22 LEU A 15 -8.419 -6.176 -19.912 1.00 61.34 H new ATOM 0 HD23 LEU A 15 -8.462 -5.254 -18.390 1.00 61.34 H new ATOM 252 N ARG A 16 -4.460 -5.003 -22.775 1.00 14.54 N ATOM 253 CA ARG A 16 -3.766 -4.489 -23.949 1.00 62.43 C ATOM 254 C ARG A 16 -3.385 -3.024 -23.759 1.00 33.01 C ATOM 255 O ARG A 16 -3.538 -2.209 -24.669 1.00 0.11 O ATOM 256 CB ARG A 16 -4.642 -4.642 -25.194 1.00 34.33 C ATOM 257 CG ARG A 16 -3.893 -4.420 -26.497 1.00 72.24 C ATOM 258 CD ARG A 16 -4.309 -5.428 -27.558 1.00 15.33 C ATOM 259 NE ARG A 16 -4.348 -4.834 -28.892 1.00 23.24 N ATOM 260 CZ ARG A 16 -4.861 -5.446 -29.954 1.00 4.45 C ATOM 261 NH1 ARG A 16 -5.376 -6.662 -29.838 1.00 12.42 N ATOM 262 NH2 ARG A 16 -4.859 -4.840 -31.134 1.00 61.23 N ATOM 0 H ARG A 16 -4.092 -5.886 -22.420 1.00 14.54 H new ATOM 0 HA ARG A 16 -2.853 -5.069 -24.082 1.00 62.43 H new ATOM 0 HB2 ARG A 16 -5.077 -5.641 -25.201 1.00 34.33 H new ATOM 0 HB3 ARG A 16 -5.469 -3.934 -25.135 1.00 34.33 H new ATOM 0 HG2 ARG A 16 -4.083 -3.410 -26.859 1.00 72.24 H new ATOM 0 HG3 ARG A 16 -2.820 -4.499 -26.319 1.00 72.24 H new ATOM 0 HD2 ARG A 16 -3.612 -6.266 -27.555 1.00 15.33 H new ATOM 0 HD3 ARG A 16 -5.292 -5.829 -27.311 1.00 15.33 H new ATOM 0 HE ARG A 16 -3.960 -3.899 -29.015 1.00 23.24 H new ATOM 0 HH11 ARG A 16 -5.379 -7.130 -28.932 1.00 12.42 H new ATOM 0 HH12 ARG A 16 -5.769 -7.129 -30.655 1.00 12.42 H new ATOM 0 HH21 ARG A 16 -4.464 -3.904 -31.226 1.00 61.23 H new ATOM 0 HH22 ARG A 16 -5.253 -5.310 -31.949 1.00 61.23 H new ATOM 276 N PHE A 17 -2.890 -2.696 -22.570 1.00 62.42 N ATOM 277 CA PHE A 17 -2.489 -1.329 -22.260 1.00 22.24 C ATOM 278 C PHE A 17 -3.701 -0.404 -22.215 1.00 51.42 C ATOM 279 O PHE A 17 -3.662 0.714 -22.731 1.00 12.54 O ATOM 280 CB PHE A 17 -1.483 -0.822 -23.296 1.00 35.14 C ATOM 281 CG PHE A 17 -0.549 -1.887 -23.795 1.00 41.41 C ATOM 282 CD1 PHE A 17 0.468 -2.369 -22.987 1.00 42.22 C ATOM 283 CD2 PHE A 17 -0.687 -2.405 -25.073 1.00 13.43 C ATOM 284 CE1 PHE A 17 1.330 -3.349 -23.444 1.00 13.34 C ATOM 285 CE2 PHE A 17 0.171 -3.385 -25.534 1.00 52.34 C ATOM 286 CZ PHE A 17 1.181 -3.856 -24.719 1.00 63.43 C ATOM 0 H PHE A 17 -2.757 -3.358 -21.806 1.00 62.42 H new ATOM 0 HA PHE A 17 -2.018 -1.329 -21.277 1.00 22.24 H new ATOM 0 HB2 PHE A 17 -2.026 -0.400 -24.142 1.00 35.14 H new ATOM 0 HB3 PHE A 17 -0.898 -0.013 -22.858 1.00 35.14 H new ATOM 0 HD1 PHE A 17 0.589 -1.975 -21.989 1.00 42.22 H new ATOM 0 HD2 PHE A 17 -1.474 -2.039 -25.716 1.00 13.43 H new ATOM 0 HE1 PHE A 17 2.118 -3.717 -22.804 1.00 13.34 H new ATOM 0 HE2 PHE A 17 0.052 -3.782 -26.531 1.00 52.34 H new ATOM 0 HZ PHE A 17 1.854 -4.620 -25.079 1.00 63.43 H new ATOM 296 N LEU A 18 -4.777 -0.877 -21.597 1.00 30.34 N ATOM 297 CA LEU A 18 -6.002 -0.094 -21.485 1.00 13.54 C ATOM 298 C LEU A 18 -6.398 0.092 -20.023 1.00 51.43 C ATOM 299 O LEU A 18 -6.974 1.115 -19.651 1.00 44.11 O ATOM 300 CB LEU A 18 -7.138 -0.774 -22.250 1.00 34.42 C ATOM 301 CG LEU A 18 -8.312 0.122 -22.647 1.00 21.11 C ATOM 302 CD1 LEU A 18 -8.136 0.634 -24.068 1.00 65.31 C ATOM 303 CD2 LEU A 18 -9.628 -0.630 -22.508 1.00 42.41 C ATOM 0 H LEU A 18 -4.826 -1.800 -21.165 1.00 30.34 H new ATOM 0 HA LEU A 18 -5.817 0.888 -21.920 1.00 13.54 H new ATOM 0 HB2 LEU A 18 -6.724 -1.219 -23.155 1.00 34.42 H new ATOM 0 HB3 LEU A 18 -7.521 -1.592 -21.640 1.00 34.42 H new ATOM 0 HG LEU A 18 -8.334 0.979 -21.974 1.00 21.11 H new ATOM 0 HD11 LEU A 18 -8.981 1.270 -24.333 1.00 65.31 H new ATOM 0 HD12 LEU A 18 -7.213 1.210 -24.135 1.00 65.31 H new ATOM 0 HD13 LEU A 18 -8.088 -0.210 -24.756 1.00 65.31 H new ATOM 0 HD21 LEU A 18 -10.452 0.023 -22.795 1.00 42.41 H new ATOM 0 HD22 LEU A 18 -9.617 -1.506 -23.156 1.00 42.41 H new ATOM 0 HD23 LEU A 18 -9.759 -0.946 -21.473 1.00 42.41 H new ATOM 315 N ARG A 19 -6.084 -0.902 -19.199 1.00 42.14 N ATOM 316 CA ARG A 19 -6.406 -0.847 -17.778 1.00 63.55 C ATOM 317 C ARG A 19 -5.414 0.039 -17.030 1.00 73.21 C ATOM 318 O ARG A 19 -5.713 0.546 -15.949 1.00 70.23 O ATOM 319 CB ARG A 19 -6.402 -2.255 -17.179 1.00 2.34 C ATOM 320 CG ARG A 19 -7.767 -2.923 -17.184 1.00 11.33 C ATOM 321 CD ARG A 19 -8.386 -2.936 -15.795 1.00 12.42 C ATOM 322 NE ARG A 19 -9.482 -3.895 -15.693 1.00 32.41 N ATOM 323 CZ ARG A 19 -9.303 -5.201 -15.529 1.00 24.23 C ATOM 324 NH1 ARG A 19 -8.077 -5.700 -15.448 1.00 22.23 N ATOM 325 NH2 ARG A 19 -10.350 -6.011 -15.445 1.00 15.15 N ATOM 0 H ARG A 19 -5.607 -1.755 -19.491 1.00 42.14 H new ATOM 0 HA ARG A 19 -7.402 -0.417 -17.672 1.00 63.55 H new ATOM 0 HB2 ARG A 19 -5.701 -2.876 -17.737 1.00 2.34 H new ATOM 0 HB3 ARG A 19 -6.036 -2.203 -16.154 1.00 2.34 H new ATOM 0 HG2 ARG A 19 -8.428 -2.397 -17.873 1.00 11.33 H new ATOM 0 HG3 ARG A 19 -7.672 -3.945 -17.551 1.00 11.33 H new ATOM 0 HD2 ARG A 19 -7.620 -3.181 -15.059 1.00 12.42 H new ATOM 0 HD3 ARG A 19 -8.753 -1.939 -15.553 1.00 12.42 H new ATOM 0 HE ARG A 19 -10.438 -3.543 -15.751 1.00 32.41 H new ATOM 0 HH11 ARG A 19 -7.269 -5.081 -15.512 1.00 22.23 H new ATOM 0 HH12 ARG A 19 -7.942 -6.703 -15.322 1.00 22.23 H new ATOM 0 HH21 ARG A 19 -11.295 -5.631 -15.506 1.00 15.15 H new ATOM 0 HH22 ARG A 19 -10.210 -7.014 -15.319 1.00 15.15 H new ATOM 339 N ALA A 20 -4.234 0.220 -17.613 1.00 3.23 N ATOM 340 CA ALA A 20 -3.199 1.046 -17.002 1.00 73.21 C ATOM 341 C ALA A 20 -3.153 2.430 -17.641 1.00 62.53 C ATOM 342 O ALA A 20 -2.983 3.437 -16.953 1.00 43.15 O ATOM 343 CB ALA A 20 -1.844 0.364 -17.116 1.00 60.22 C ATOM 0 H ALA A 20 -3.970 -0.194 -18.507 1.00 3.23 H new ATOM 0 HA ALA A 20 -3.443 1.170 -15.947 1.00 73.21 H new ATOM 0 HB1 ALA A 20 -1.081 0.992 -16.656 1.00 60.22 H new ATOM 0 HB2 ALA A 20 -1.877 -0.599 -16.607 1.00 60.22 H new ATOM 0 HB3 ALA A 20 -1.602 0.210 -18.167 1.00 60.22 H new ATOM 349 N LEU A 21 -3.304 2.472 -18.960 1.00 73.04 N ATOM 350 CA LEU A 21 -3.279 3.733 -19.693 1.00 40.12 C ATOM 351 C LEU A 21 -4.404 4.654 -19.232 1.00 75.41 C ATOM 352 O LEU A 21 -4.373 5.860 -19.476 1.00 64.23 O ATOM 353 CB LEU A 21 -3.399 3.475 -21.196 1.00 74.11 C ATOM 354 CG LEU A 21 -2.084 3.409 -21.973 1.00 52.34 C ATOM 355 CD1 LEU A 21 -1.234 2.246 -21.486 1.00 42.43 C ATOM 356 CD2 LEU A 21 -2.353 3.288 -23.466 1.00 65.43 C ATOM 0 H LEU A 21 -3.445 1.648 -19.544 1.00 73.04 H new ATOM 0 HA LEU A 21 -2.327 4.223 -19.490 1.00 40.12 H new ATOM 0 HB2 LEU A 21 -3.931 2.535 -21.342 1.00 74.11 H new ATOM 0 HB3 LEU A 21 -4.016 4.261 -21.631 1.00 74.11 H new ATOM 0 HG LEU A 21 -1.533 4.333 -21.797 1.00 52.34 H new ATOM 0 HD11 LEU A 21 -0.302 2.215 -22.051 1.00 42.43 H new ATOM 0 HD12 LEU A 21 -1.012 2.376 -20.427 1.00 42.43 H new ATOM 0 HD13 LEU A 21 -1.777 1.312 -21.631 1.00 42.43 H new ATOM 0 HD21 LEU A 21 -1.406 3.242 -24.004 1.00 65.43 H new ATOM 0 HD22 LEU A 21 -2.925 2.381 -23.660 1.00 65.43 H new ATOM 0 HD23 LEU A 21 -2.921 4.154 -23.805 1.00 65.43 H new ATOM 368 N ARG A 22 -5.397 4.077 -18.562 1.00 61.44 N ATOM 369 CA ARG A 22 -6.532 4.845 -18.066 1.00 1.21 C ATOM 370 C ARG A 22 -6.320 5.248 -16.610 1.00 11.54 C ATOM 371 O ARG A 22 -7.075 6.052 -16.060 1.00 74.24 O ATOM 372 CB ARG A 22 -7.822 4.034 -18.199 1.00 60.03 C ATOM 373 CG ARG A 22 -8.730 4.513 -19.320 1.00 44.13 C ATOM 374 CD ARG A 22 -8.161 4.162 -20.686 1.00 60.32 C ATOM 375 NE ARG A 22 -7.324 5.231 -21.222 1.00 44.51 N ATOM 376 CZ ARG A 22 -6.841 5.237 -22.460 1.00 10.03 C ATOM 377 NH1 ARG A 22 -7.112 4.235 -23.285 1.00 1.21 N ATOM 378 NH2 ARG A 22 -6.086 6.246 -22.874 1.00 52.53 N ATOM 0 H ARG A 22 -5.438 3.080 -18.351 1.00 61.44 H new ATOM 0 HA ARG A 22 -6.617 5.750 -18.668 1.00 1.21 H new ATOM 0 HB2 ARG A 22 -7.568 2.988 -18.371 1.00 60.03 H new ATOM 0 HB3 ARG A 22 -8.368 4.079 -17.257 1.00 60.03 H new ATOM 0 HG2 ARG A 22 -9.716 4.062 -19.209 1.00 44.13 H new ATOM 0 HG3 ARG A 22 -8.863 5.592 -19.246 1.00 44.13 H new ATOM 0 HD2 ARG A 22 -7.575 3.246 -20.610 1.00 60.32 H new ATOM 0 HD3 ARG A 22 -8.979 3.960 -21.378 1.00 60.32 H new ATOM 0 HE ARG A 22 -7.097 6.017 -20.613 1.00 44.51 H new ATOM 0 HH11 ARG A 22 -7.692 3.458 -22.970 1.00 1.21 H new ATOM 0 HH12 ARG A 22 -6.740 4.242 -24.235 1.00 1.21 H new ATOM 0 HH21 ARG A 22 -5.876 7.018 -22.242 1.00 52.53 H new ATOM 0 HH22 ARG A 22 -5.716 6.249 -23.824 1.00 52.53 H new ATOM 392 N LEU A 23 -5.289 4.686 -15.989 1.00 60.34 N ATOM 393 CA LEU A 23 -4.977 4.986 -14.596 1.00 75.22 C ATOM 394 C LEU A 23 -3.766 5.908 -14.495 1.00 73.53 C ATOM 395 O LEU A 23 -3.592 6.613 -13.501 1.00 54.45 O ATOM 396 CB LEU A 23 -4.715 3.693 -13.822 1.00 3.01 C ATOM 397 CG LEU A 23 -5.205 3.666 -12.374 1.00 15.31 C ATOM 398 CD1 LEU A 23 -5.560 2.248 -11.957 1.00 32.44 C ATOM 399 CD2 LEU A 23 -4.153 4.251 -11.443 1.00 62.52 C ATOM 0 H LEU A 23 -4.654 4.019 -16.429 1.00 60.34 H new ATOM 0 HA LEU A 23 -5.835 5.496 -14.159 1.00 75.22 H new ATOM 0 HB2 LEU A 23 -5.186 2.870 -14.359 1.00 3.01 H new ATOM 0 HB3 LEU A 23 -3.642 3.503 -13.825 1.00 3.01 H new ATOM 0 HG LEU A 23 -6.104 4.279 -12.304 1.00 15.31 H new ATOM 0 HD11 LEU A 23 -5.907 2.249 -10.924 1.00 32.44 H new ATOM 0 HD12 LEU A 23 -6.349 1.865 -12.604 1.00 32.44 H new ATOM 0 HD13 LEU A 23 -4.679 1.612 -12.044 1.00 32.44 H new ATOM 0 HD21 LEU A 23 -4.519 4.223 -10.417 1.00 62.52 H new ATOM 0 HD22 LEU A 23 -3.236 3.666 -11.517 1.00 62.52 H new ATOM 0 HD23 LEU A 23 -3.949 5.283 -11.728 1.00 62.52 H new ATOM 411 N ILE A 24 -2.934 5.897 -15.531 1.00 4.13 N ATOM 412 CA ILE A 24 -1.741 6.735 -15.560 1.00 20.54 C ATOM 413 C ILE A 24 -2.016 8.058 -16.265 1.00 43.21 C ATOM 414 O ILE A 24 -1.272 9.025 -16.103 1.00 24.23 O ATOM 415 CB ILE A 24 -0.571 6.023 -16.264 1.00 43.43 C ATOM 416 CG1 ILE A 24 -0.250 4.703 -15.561 1.00 72.34 C ATOM 417 CG2 ILE A 24 0.655 6.924 -16.295 1.00 50.24 C ATOM 418 CD1 ILE A 24 0.037 3.565 -16.515 1.00 70.54 C ATOM 0 H ILE A 24 -3.064 5.318 -16.361 1.00 4.13 H new ATOM 0 HA ILE A 24 -1.466 6.930 -14.523 1.00 20.54 H new ATOM 0 HB ILE A 24 -0.864 5.804 -17.291 1.00 43.43 H new ATOM 0 HG12 ILE A 24 0.613 4.847 -14.911 1.00 72.34 H new ATOM 0 HG13 ILE A 24 -1.089 4.428 -14.922 1.00 72.34 H new ATOM 0 HG21 ILE A 24 1.474 6.407 -16.796 1.00 50.24 H new ATOM 0 HG22 ILE A 24 0.419 7.840 -16.836 1.00 50.24 H new ATOM 0 HG23 ILE A 24 0.951 7.171 -15.275 1.00 50.24 H new ATOM 0 HD11 ILE A 24 0.256 2.661 -15.947 1.00 70.54 H new ATOM 0 HD12 ILE A 24 -0.833 3.393 -17.149 1.00 70.54 H new ATOM 0 HD13 ILE A 24 0.895 3.820 -17.137 1.00 70.54 H new ATOM 430 N GLN A 25 -3.090 8.094 -17.047 1.00 21.00 N ATOM 431 CA GLN A 25 -3.463 9.300 -17.776 1.00 55.03 C ATOM 432 C GLN A 25 -4.624 10.014 -17.090 1.00 61.55 C ATOM 433 O GLN A 25 -4.918 11.171 -17.389 1.00 41.21 O ATOM 434 CB GLN A 25 -3.842 8.953 -19.217 1.00 55.32 C ATOM 435 CG GLN A 25 -3.886 10.159 -20.142 1.00 12.12 C ATOM 436 CD GLN A 25 -4.193 9.783 -21.578 1.00 33.42 C ATOM 437 OE1 GLN A 25 -5.063 8.951 -21.841 1.00 45.34 O ATOM 438 NE2 GLN A 25 -3.480 10.394 -22.516 1.00 2.20 N ATOM 0 H GLN A 25 -3.717 7.302 -17.192 1.00 21.00 H new ATOM 0 HA GLN A 25 -2.603 9.970 -17.785 1.00 55.03 H new ATOM 0 HB2 GLN A 25 -3.125 8.231 -19.609 1.00 55.32 H new ATOM 0 HB3 GLN A 25 -4.818 8.467 -19.220 1.00 55.32 H new ATOM 0 HG2 GLN A 25 -4.641 10.859 -19.784 1.00 12.12 H new ATOM 0 HG3 GLN A 25 -2.928 10.677 -20.103 1.00 12.12 H new ATOM 0 HE21 GLN A 25 -2.769 11.077 -22.253 1.00 2.20 H new ATOM 0 HE22 GLN A 25 -3.643 10.181 -23.500 1.00 2.20 H new ATOM 447 N PHE A 26 -5.280 9.315 -16.170 1.00 54.21 N ATOM 448 CA PHE A 26 -6.410 9.882 -15.442 1.00 71.44 C ATOM 449 C PHE A 26 -5.982 11.109 -14.644 1.00 12.41 C ATOM 450 O PHE A 26 -6.721 12.090 -14.549 1.00 23.43 O ATOM 451 CB PHE A 26 -7.016 8.835 -14.505 1.00 14.32 C ATOM 452 CG PHE A 26 -8.005 9.406 -13.529 1.00 11.21 C ATOM 453 CD1 PHE A 26 -8.989 10.284 -13.953 1.00 53.43 C ATOM 454 CD2 PHE A 26 -7.951 9.064 -12.187 1.00 42.23 C ATOM 455 CE1 PHE A 26 -9.900 10.812 -13.057 1.00 62.41 C ATOM 456 CE2 PHE A 26 -8.859 9.588 -11.286 1.00 40.05 C ATOM 457 CZ PHE A 26 -9.835 10.462 -11.722 1.00 54.13 C ATOM 0 H PHE A 26 -5.049 8.356 -15.911 1.00 54.21 H new ATOM 0 HA PHE A 26 -7.162 10.188 -16.169 1.00 71.44 H new ATOM 0 HB2 PHE A 26 -7.508 8.067 -15.101 1.00 14.32 H new ATOM 0 HB3 PHE A 26 -6.214 8.345 -13.953 1.00 14.32 H new ATOM 0 HD1 PHE A 26 -9.045 10.559 -14.996 1.00 53.43 H new ATOM 0 HD2 PHE A 26 -7.190 8.380 -11.841 1.00 42.23 H new ATOM 0 HE1 PHE A 26 -10.661 11.497 -13.400 1.00 62.41 H new ATOM 0 HE2 PHE A 26 -8.805 9.314 -10.243 1.00 40.05 H new ATOM 0 HZ PHE A 26 -10.547 10.871 -11.020 1.00 54.13 H new ATOM 467 N SER A 27 -4.784 11.048 -14.071 1.00 73.52 N ATOM 468 CA SER A 27 -4.259 12.152 -13.277 1.00 22.31 C ATOM 469 C SER A 27 -3.096 12.831 -13.993 1.00 63.04 C ATOM 470 O SER A 27 -2.217 13.413 -13.358 1.00 62.43 O ATOM 471 CB SER A 27 -3.804 11.650 -11.905 1.00 34.11 C ATOM 472 OG SER A 27 -4.055 12.617 -10.900 1.00 31.44 O ATOM 0 H SER A 27 -4.159 10.245 -14.142 1.00 73.52 H new ATOM 0 HA SER A 27 -5.057 12.882 -13.143 1.00 22.31 H new ATOM 0 HB2 SER A 27 -4.325 10.724 -11.662 1.00 34.11 H new ATOM 0 HB3 SER A 27 -2.739 11.418 -11.934 1.00 34.11 H new ATOM 0 HG SER A 27 -3.757 12.272 -10.032 1.00 31.44 H new ATOM 478 N GLU A 28 -3.099 12.752 -15.320 1.00 62.24 N ATOM 479 CA GLU A 28 -2.044 13.358 -16.124 1.00 24.03 C ATOM 480 C GLU A 28 -2.593 13.854 -17.458 1.00 64.34 C ATOM 481 O GLU A 28 -2.783 15.053 -17.655 1.00 45.42 O ATOM 482 CB GLU A 28 -0.915 12.353 -16.365 1.00 51.34 C ATOM 483 CG GLU A 28 0.414 12.774 -15.762 1.00 2.23 C ATOM 484 CD GLU A 28 0.660 12.152 -14.401 1.00 21.20 C ATOM 485 OE1 GLU A 28 0.784 10.911 -14.331 1.00 20.04 O ATOM 486 OE2 GLU A 28 0.728 12.905 -13.407 1.00 63.42 O ATOM 0 H GLU A 28 -3.820 12.274 -15.861 1.00 62.24 H new ATOM 0 HA GLU A 28 -1.649 14.212 -15.574 1.00 24.03 H new ATOM 0 HB2 GLU A 28 -1.204 11.388 -15.948 1.00 51.34 H new ATOM 0 HB3 GLU A 28 -0.789 12.212 -17.438 1.00 51.34 H new ATOM 0 HG2 GLU A 28 1.221 12.491 -16.438 1.00 2.23 H new ATOM 0 HG3 GLU A 28 0.440 13.860 -15.671 1.00 2.23 H new TER 493 GLU A 28