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 84:sc= 1.13 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 126:sc= 0.651 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 SER OG : rot -29:sc= -0.0172! USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 3.921 2.220 -2.959 1.00 61.23 N ATOM 2 CA PRO A 1 2.658 1.499 -3.146 1.00 23.05 C ATOM 3 C PRO A 1 2.806 0.301 -4.077 1.00 45.25 C ATOM 4 O PRO A 1 3.074 0.458 -5.269 1.00 4.12 O ATOM 5 CB PRO A 1 1.738 2.551 -3.769 1.00 51.12 C ATOM 6 CG PRO A 1 2.659 3.508 -4.443 1.00 41.53 C ATOM 7 CD PRO A 1 3.906 3.544 -3.604 1.00 64.41 C ATOM 0 H2 PRO A 1 4.687 1.666 -3.342 1.00 61.23 H new ATOM 0 H3 PRO A 1 4.103 2.331 -1.962 1.00 61.23 H new ATOM 0 HA PRO A 1 2.283 1.085 -2.210 1.00 23.05 H new ATOM 0 HB2 PRO A 1 1.046 2.100 -4.480 1.00 51.12 H new ATOM 0 HB3 PRO A 1 1.135 3.049 -3.010 1.00 51.12 H new ATOM 0 HG2 PRO A 1 2.882 3.184 -5.460 1.00 41.53 H new ATOM 0 HG3 PRO A 1 2.209 4.498 -4.515 1.00 41.53 H new ATOM 0 HD2 PRO A 1 4.796 3.705 -4.213 1.00 64.41 H new ATOM 0 HD3 PRO A 1 3.873 4.349 -2.869 1.00 64.41 H new ATOM 15 N VAL A 2 2.630 -0.896 -3.528 1.00 20.14 N ATOM 16 CA VAL A 2 2.743 -2.121 -4.310 1.00 54.04 C ATOM 17 C VAL A 2 1.390 -2.536 -4.878 1.00 61.44 C ATOM 18 O VAL A 2 1.315 -3.166 -5.934 1.00 12.40 O ATOM 19 CB VAL A 2 3.309 -3.277 -3.465 1.00 61.21 C ATOM 20 CG1 VAL A 2 2.267 -3.777 -2.476 1.00 52.52 C ATOM 21 CG2 VAL A 2 3.789 -4.408 -4.363 1.00 11.31 C ATOM 0 H VAL A 2 2.408 -1.044 -2.543 1.00 20.14 H new ATOM 0 HA VAL A 2 3.430 -1.911 -5.130 1.00 54.04 H new ATOM 0 HB VAL A 2 4.163 -2.905 -2.899 1.00 61.21 H new ATOM 0 HG11 VAL A 2 2.686 -4.594 -1.888 1.00 52.52 H new ATOM 0 HG12 VAL A 2 1.976 -2.963 -1.811 1.00 52.52 H new ATOM 0 HG13 VAL A 2 1.391 -4.133 -3.019 1.00 52.52 H new ATOM 0 HG21 VAL A 2 4.186 -5.217 -3.749 1.00 11.31 H new ATOM 0 HG22 VAL A 2 2.954 -4.780 -4.957 1.00 11.31 H new ATOM 0 HG23 VAL A 2 4.571 -4.039 -5.027 1.00 11.31 H new ATOM 31 N PHE A 3 0.323 -2.180 -4.171 1.00 51.24 N ATOM 32 CA PHE A 3 -1.028 -2.516 -4.605 1.00 13.14 C ATOM 33 C PHE A 3 -1.334 -1.893 -5.964 1.00 33.52 C ATOM 34 O PHE A 3 -2.130 -2.425 -6.738 1.00 35.23 O ATOM 35 CB PHE A 3 -2.051 -2.040 -3.571 1.00 53.21 C ATOM 36 CG PHE A 3 -3.195 -2.994 -3.376 1.00 51.44 C ATOM 37 CD1 PHE A 3 -4.342 -2.887 -4.146 1.00 13.31 C ATOM 38 CD2 PHE A 3 -3.123 -3.997 -2.423 1.00 52.14 C ATOM 39 CE1 PHE A 3 -5.397 -3.763 -3.970 1.00 24.15 C ATOM 40 CE2 PHE A 3 -4.174 -4.876 -2.243 1.00 20.31 C ATOM 41 CZ PHE A 3 -5.313 -4.758 -3.016 1.00 25.51 C ATOM 0 H PHE A 3 0.367 -1.659 -3.295 1.00 51.24 H new ATOM 0 HA PHE A 3 -1.094 -3.600 -4.699 1.00 13.14 H new ATOM 0 HB2 PHE A 3 -1.547 -1.889 -2.616 1.00 53.21 H new ATOM 0 HB3 PHE A 3 -2.445 -1.072 -3.880 1.00 53.21 H new ATOM 0 HD1 PHE A 3 -4.413 -2.110 -4.893 1.00 13.31 H new ATOM 0 HD2 PHE A 3 -2.236 -4.093 -1.814 1.00 52.14 H new ATOM 0 HE1 PHE A 3 -6.285 -3.669 -4.577 1.00 24.15 H new ATOM 0 HE2 PHE A 3 -4.105 -5.655 -1.498 1.00 20.31 H new ATOM 0 HZ PHE A 3 -6.136 -5.443 -2.874 1.00 25.51 H new ATOM 51 N VAL A 4 -0.696 -0.762 -6.247 1.00 71.41 N ATOM 52 CA VAL A 4 -0.899 -0.067 -7.512 1.00 44.43 C ATOM 53 C VAL A 4 0.065 -0.575 -8.579 1.00 55.33 C ATOM 54 O VAL A 4 -0.275 -0.629 -9.761 1.00 62.23 O ATOM 55 CB VAL A 4 -0.714 1.454 -7.352 1.00 53.23 C ATOM 56 CG1 VAL A 4 0.743 1.789 -7.072 1.00 13.03 C ATOM 57 CG2 VAL A 4 -1.208 2.184 -8.592 1.00 73.34 C ATOM 0 H VAL A 4 -0.034 -0.308 -5.617 1.00 71.41 H new ATOM 0 HA VAL A 4 -1.923 -0.271 -7.825 1.00 44.43 H new ATOM 0 HB VAL A 4 -1.308 1.787 -6.501 1.00 53.23 H new ATOM 0 HG11 VAL A 4 0.854 2.868 -6.962 1.00 13.03 H new ATOM 0 HG12 VAL A 4 1.059 1.296 -6.153 1.00 13.03 H new ATOM 0 HG13 VAL A 4 1.361 1.443 -7.900 1.00 13.03 H new ATOM 0 HG21 VAL A 4 -1.070 3.257 -8.462 1.00 73.34 H new ATOM 0 HG22 VAL A 4 -0.643 1.848 -9.461 1.00 73.34 H new ATOM 0 HG23 VAL A 4 -2.266 1.970 -8.743 1.00 73.34 H new ATOM 67 N SER A 5 1.268 -0.947 -8.154 1.00 13.42 N ATOM 68 CA SER A 5 2.282 -1.448 -9.073 1.00 44.24 C ATOM 69 C SER A 5 1.893 -2.819 -9.617 1.00 23.34 C ATOM 70 O SER A 5 2.261 -3.185 -10.733 1.00 25.10 O ATOM 71 CB SER A 5 3.640 -1.531 -8.372 1.00 52.55 C ATOM 72 OG SER A 5 3.965 -0.303 -7.744 1.00 12.21 O ATOM 0 H SER A 5 1.564 -0.911 -7.179 1.00 13.42 H new ATOM 0 HA SER A 5 2.355 -0.752 -9.909 1.00 44.24 H new ATOM 0 HB2 SER A 5 3.622 -2.329 -7.630 1.00 52.55 H new ATOM 0 HB3 SER A 5 4.412 -1.788 -9.097 1.00 52.55 H new ATOM 0 HG SER A 5 3.541 -0.265 -6.861 1.00 12.21 H new ATOM 78 N VAL A 6 1.146 -3.575 -8.818 1.00 50.11 N ATOM 79 CA VAL A 6 0.705 -4.906 -9.218 1.00 1.04 C ATOM 80 C VAL A 6 -0.525 -4.831 -10.115 1.00 32.21 C ATOM 81 O VAL A 6 -0.793 -5.744 -10.896 1.00 60.23 O ATOM 82 CB VAL A 6 0.381 -5.781 -7.992 1.00 72.12 C ATOM 83 CG1 VAL A 6 -0.891 -5.297 -7.312 1.00 61.50 C ATOM 84 CG2 VAL A 6 0.255 -7.241 -8.399 1.00 63.42 C ATOM 0 H VAL A 6 0.834 -3.288 -7.890 1.00 50.11 H new ATOM 0 HA VAL A 6 1.527 -5.359 -9.772 1.00 1.04 H new ATOM 0 HB VAL A 6 1.201 -5.696 -7.279 1.00 72.12 H new ATOM 0 HG11 VAL A 6 -1.104 -5.927 -6.448 1.00 61.50 H new ATOM 0 HG12 VAL A 6 -0.759 -4.266 -6.985 1.00 61.50 H new ATOM 0 HG13 VAL A 6 -1.722 -5.351 -8.015 1.00 61.50 H new ATOM 0 HG21 VAL A 6 0.026 -7.845 -7.521 1.00 63.42 H new ATOM 0 HG22 VAL A 6 -0.546 -7.347 -9.131 1.00 63.42 H new ATOM 0 HG23 VAL A 6 1.194 -7.579 -8.837 1.00 63.42 H new ATOM 94 N TYR A 7 -1.270 -3.738 -9.998 1.00 11.42 N ATOM 95 CA TYR A 7 -2.474 -3.544 -10.797 1.00 40.22 C ATOM 96 C TYR A 7 -2.151 -2.821 -12.102 1.00 34.15 C ATOM 97 O TYR A 7 -2.852 -2.978 -13.102 1.00 73.22 O ATOM 98 CB TYR A 7 -3.515 -2.750 -10.006 1.00 21.44 C ATOM 99 CG TYR A 7 -4.774 -3.533 -9.707 1.00 3.13 C ATOM 100 CD1 TYR A 7 -5.451 -4.208 -10.715 1.00 14.42 C ATOM 101 CD2 TYR A 7 -5.286 -3.597 -8.417 1.00 11.31 C ATOM 102 CE1 TYR A 7 -6.602 -4.923 -10.447 1.00 33.32 C ATOM 103 CE2 TYR A 7 -6.435 -4.311 -8.139 1.00 54.03 C ATOM 104 CZ TYR A 7 -7.090 -4.972 -9.157 1.00 60.35 C ATOM 105 OH TYR A 7 -8.236 -5.684 -8.885 1.00 40.24 O ATOM 0 H TYR A 7 -1.061 -2.972 -9.357 1.00 11.42 H new ATOM 0 HA TYR A 7 -2.882 -4.526 -11.037 1.00 40.22 H new ATOM 0 HB2 TYR A 7 -3.071 -2.419 -9.067 1.00 21.44 H new ATOM 0 HB3 TYR A 7 -3.779 -1.853 -10.567 1.00 21.44 H new ATOM 0 HD1 TYR A 7 -5.071 -4.173 -11.725 1.00 14.42 H new ATOM 0 HD2 TYR A 7 -4.777 -3.079 -7.618 1.00 11.31 H new ATOM 0 HE1 TYR A 7 -7.117 -5.441 -11.243 1.00 33.32 H new ATOM 0 HE2 TYR A 7 -6.818 -4.352 -7.130 1.00 54.03 H new ATOM 0 HH TYR A 7 -8.443 -5.618 -7.929 1.00 40.24 H new ATOM 115 N LEU A 8 -1.085 -2.029 -12.083 1.00 12.10 N ATOM 116 CA LEU A 8 -0.667 -1.281 -13.264 1.00 21.23 C ATOM 117 C LEU A 8 0.350 -2.074 -14.079 1.00 33.24 C ATOM 118 O LEU A 8 0.705 -1.688 -15.191 1.00 43.31 O ATOM 119 CB LEU A 8 -0.069 0.066 -12.853 1.00 75.14 C ATOM 120 CG LEU A 8 -1.047 1.240 -12.783 1.00 45.02 C ATOM 121 CD1 LEU A 8 -1.579 1.575 -14.168 1.00 4.32 C ATOM 122 CD2 LEU A 8 -2.192 0.925 -11.832 1.00 24.13 C ATOM 0 H LEU A 8 -0.494 -1.888 -11.263 1.00 12.10 H new ATOM 0 HA LEU A 8 -1.546 -1.108 -13.884 1.00 21.23 H new ATOM 0 HB2 LEU A 8 0.399 -0.050 -11.876 1.00 75.14 H new ATOM 0 HB3 LEU A 8 0.723 0.320 -13.558 1.00 75.14 H new ATOM 0 HG LEU A 8 -0.513 2.110 -12.401 1.00 45.02 H new ATOM 0 HD11 LEU A 8 -2.273 2.412 -14.098 1.00 4.32 H new ATOM 0 HD12 LEU A 8 -0.749 1.845 -14.821 1.00 4.32 H new ATOM 0 HD13 LEU A 8 -2.097 0.708 -14.578 1.00 4.32 H new ATOM 0 HD21 LEU A 8 -2.878 1.772 -11.795 1.00 24.13 H new ATOM 0 HD22 LEU A 8 -2.725 0.042 -12.184 1.00 24.13 H new ATOM 0 HD23 LEU A 8 -1.795 0.736 -10.835 1.00 24.13 H new ATOM 134 N ASN A 9 0.812 -3.187 -13.517 1.00 41.41 N ATOM 135 CA ASN A 9 1.787 -4.036 -14.193 1.00 11.54 C ATOM 136 C ASN A 9 1.090 -5.100 -15.034 1.00 62.24 C ATOM 137 O ASN A 9 1.317 -5.199 -16.240 1.00 52.15 O ATOM 138 CB ASN A 9 2.710 -4.701 -13.170 1.00 32.31 C ATOM 139 CG ASN A 9 3.438 -5.902 -13.743 1.00 52.34 C ATOM 140 OD1 ASN A 9 4.345 -5.758 -14.563 1.00 4.03 O ATOM 141 ND2 ASN A 9 3.042 -7.094 -13.314 1.00 73.21 N ATOM 0 H ASN A 9 0.527 -3.522 -12.596 1.00 41.41 H new ATOM 0 HA ASN A 9 2.383 -3.408 -14.855 1.00 11.54 H new ATOM 0 HB2 ASN A 9 3.439 -3.973 -12.815 1.00 32.31 H new ATOM 0 HB3 ASN A 9 2.124 -5.013 -12.305 1.00 32.31 H new ATOM 0 HD21 ASN A 9 3.494 -7.938 -13.665 1.00 73.21 H new ATOM 0 HD22 ASN A 9 2.286 -7.166 -12.633 1.00 73.21 H new ATOM 148 N ARG A 10 0.241 -5.894 -14.390 1.00 64.31 N ATOM 149 CA ARG A 10 -0.488 -6.952 -15.079 1.00 31.11 C ATOM 150 C ARG A 10 -1.514 -6.365 -16.044 1.00 71.31 C ATOM 151 O ARG A 10 -1.978 -7.044 -16.960 1.00 52.23 O ATOM 152 CB ARG A 10 -1.186 -7.862 -14.067 1.00 15.15 C ATOM 153 CG ARG A 10 -0.365 -9.079 -13.674 1.00 34.13 C ATOM 154 CD ARG A 10 -1.185 -10.063 -12.853 1.00 41.30 C ATOM 155 NE ARG A 10 -2.251 -10.677 -13.640 1.00 23.41 N ATOM 156 CZ ARG A 10 -3.240 -11.388 -13.109 1.00 42.32 C ATOM 157 NH1 ARG A 10 -3.299 -11.571 -11.798 1.00 21.55 N ATOM 158 NH2 ARG A 10 -4.173 -11.916 -13.891 1.00 41.52 N ATOM 0 H ARG A 10 0.041 -5.825 -13.392 1.00 64.31 H new ATOM 0 HA ARG A 10 0.229 -7.540 -15.652 1.00 31.11 H new ATOM 0 HB2 ARG A 10 -1.417 -7.285 -13.171 1.00 15.15 H new ATOM 0 HB3 ARG A 10 -2.136 -8.195 -14.485 1.00 15.15 H new ATOM 0 HG2 ARG A 10 0.007 -9.573 -14.571 1.00 34.13 H new ATOM 0 HG3 ARG A 10 0.506 -8.762 -13.100 1.00 34.13 H new ATOM 0 HD2 ARG A 10 -0.531 -10.841 -12.460 1.00 41.30 H new ATOM 0 HD3 ARG A 10 -1.618 -9.547 -11.996 1.00 41.30 H new ATOM 0 HE ARG A 10 -2.236 -10.553 -14.652 1.00 23.41 H new ATOM 0 HH11 ARG A 10 -2.584 -11.166 -11.194 1.00 21.55 H new ATOM 0 HH12 ARG A 10 -4.059 -12.117 -11.393 1.00 21.55 H new ATOM 0 HH21 ARG A 10 -4.131 -11.776 -14.901 1.00 41.52 H new ATOM 0 HH22 ARG A 10 -4.932 -12.462 -13.483 1.00 41.52 H new ATOM 172 N SER A 11 -1.864 -5.101 -15.831 1.00 43.31 N ATOM 173 CA SER A 11 -2.838 -4.424 -16.679 1.00 42.21 C ATOM 174 C SER A 11 -2.207 -4.007 -18.004 1.00 55.15 C ATOM 175 O SER A 11 -2.906 -3.777 -18.992 1.00 34.45 O ATOM 176 CB SER A 11 -3.404 -3.197 -15.962 1.00 51.43 C ATOM 177 OG SER A 11 -4.445 -3.561 -15.072 1.00 43.11 O ATOM 0 H SER A 11 -1.488 -4.525 -15.078 1.00 43.31 H new ATOM 0 HA SER A 11 -3.650 -5.121 -16.886 1.00 42.21 H new ATOM 0 HB2 SER A 11 -2.609 -2.695 -15.411 1.00 51.43 H new ATOM 0 HB3 SER A 11 -3.781 -2.485 -16.696 1.00 51.43 H new ATOM 0 HG SER A 11 -4.246 -3.215 -14.177 1.00 43.11 H new ATOM 183 N TRP A 12 -0.883 -3.911 -18.018 1.00 30.22 N ATOM 184 CA TRP A 12 -0.157 -3.522 -19.221 1.00 51.25 C ATOM 185 C TRP A 12 -0.345 -4.554 -20.328 1.00 40.42 C ATOM 186 O TRP A 12 -0.467 -4.203 -21.503 1.00 21.51 O ATOM 187 CB TRP A 12 1.331 -3.353 -18.912 1.00 42.20 C ATOM 188 CG TRP A 12 1.959 -2.195 -19.628 1.00 21.32 C ATOM 189 CD1 TRP A 12 2.190 -2.089 -20.970 1.00 31.04 C ATOM 190 CD2 TRP A 12 2.438 -0.981 -19.039 1.00 30.41 C ATOM 191 NE1 TRP A 12 2.784 -0.882 -21.250 1.00 75.04 N ATOM 192 CE2 TRP A 12 2.946 -0.184 -20.083 1.00 53.21 C ATOM 193 CE3 TRP A 12 2.486 -0.490 -17.732 1.00 15.43 C ATOM 194 CZ2 TRP A 12 3.494 1.076 -19.858 1.00 11.10 C ATOM 195 CZ3 TRP A 12 3.030 0.761 -17.510 1.00 23.11 C ATOM 196 CH2 TRP A 12 3.528 1.533 -18.568 1.00 72.44 C ATOM 0 H TRP A 12 -0.290 -4.097 -17.209 1.00 30.22 H new ATOM 0 HA TRP A 12 -0.559 -2.569 -19.566 1.00 51.25 H new ATOM 0 HB2 TRP A 12 1.459 -3.219 -17.838 1.00 42.20 H new ATOM 0 HB3 TRP A 12 1.857 -4.268 -19.184 1.00 42.20 H new ATOM 0 HD1 TRP A 12 1.942 -2.843 -21.703 1.00 31.04 H new ATOM 0 HE1 TRP A 12 3.060 -0.558 -22.177 1.00 75.04 H new ATOM 0 HE3 TRP A 12 2.105 -1.077 -16.910 1.00 15.43 H new ATOM 0 HZ2 TRP A 12 3.879 1.672 -20.672 1.00 11.10 H new ATOM 0 HZ3 TRP A 12 3.072 1.150 -16.503 1.00 23.11 H new ATOM 0 HH2 TRP A 12 3.947 2.507 -18.362 1.00 72.44 H new ATOM 207 N LEU A 13 -0.368 -5.826 -19.947 1.00 42.11 N ATOM 208 CA LEU A 13 -0.541 -6.909 -20.908 1.00 74.53 C ATOM 209 C LEU A 13 -1.876 -7.617 -20.697 1.00 13.44 C ATOM 210 O LEU A 13 -2.269 -8.474 -21.487 1.00 44.30 O ATOM 211 CB LEU A 13 0.606 -7.914 -20.787 1.00 33.11 C ATOM 212 CG LEU A 13 1.335 -8.260 -22.086 1.00 3.15 C ATOM 213 CD1 LEU A 13 2.482 -7.291 -22.328 1.00 10.11 C ATOM 214 CD2 LEU A 13 1.845 -9.693 -22.045 1.00 62.13 C ATOM 0 H LEU A 13 -0.269 -6.133 -18.979 1.00 42.11 H new ATOM 0 HA LEU A 13 -0.534 -6.477 -21.909 1.00 74.53 H new ATOM 0 HB2 LEU A 13 1.335 -7.520 -20.079 1.00 33.11 H new ATOM 0 HB3 LEU A 13 0.211 -8.835 -20.359 1.00 33.11 H new ATOM 0 HG LEU A 13 0.630 -8.170 -22.912 1.00 3.15 H new ATOM 0 HD11 LEU A 13 2.989 -7.552 -23.257 1.00 10.11 H new ATOM 0 HD12 LEU A 13 2.092 -6.276 -22.401 1.00 10.11 H new ATOM 0 HD13 LEU A 13 3.188 -7.349 -21.500 1.00 10.11 H new ATOM 0 HD21 LEU A 13 2.361 -9.922 -22.977 1.00 62.13 H new ATOM 0 HD22 LEU A 13 2.536 -9.810 -21.210 1.00 62.13 H new ATOM 0 HD23 LEU A 13 1.004 -10.375 -21.919 1.00 62.13 H new ATOM 226 N GLY A 14 -2.571 -7.249 -19.624 1.00 74.22 N ATOM 227 CA GLY A 14 -3.856 -7.857 -19.329 1.00 2.31 C ATOM 228 C GLY A 14 -4.996 -7.193 -20.075 1.00 13.23 C ATOM 229 O GLY A 14 -6.050 -7.797 -20.279 1.00 61.40 O ATOM 0 H GLY A 14 -2.267 -6.542 -18.955 1.00 74.22 H new ATOM 0 HA2 GLY A 14 -3.822 -8.915 -19.590 1.00 2.31 H new ATOM 0 HA3 GLY A 14 -4.045 -7.799 -18.257 1.00 2.31 H new ATOM 233 N LEU A 15 -4.788 -5.945 -20.481 1.00 73.44 N ATOM 234 CA LEU A 15 -5.808 -5.197 -21.208 1.00 35.41 C ATOM 235 C LEU A 15 -5.197 -4.447 -22.387 1.00 14.01 C ATOM 236 O LEU A 15 -5.667 -3.373 -22.762 1.00 41.43 O ATOM 237 CB LEU A 15 -6.511 -4.213 -20.271 1.00 71.12 C ATOM 238 CG LEU A 15 -7.985 -4.498 -19.981 1.00 30.51 C ATOM 239 CD1 LEU A 15 -8.769 -4.628 -21.277 1.00 52.34 C ATOM 240 CD2 LEU A 15 -8.129 -5.759 -19.141 1.00 23.14 C ATOM 0 H LEU A 15 -3.923 -5.430 -20.319 1.00 73.44 H new ATOM 0 HA LEU A 15 -6.539 -5.908 -21.594 1.00 35.41 H new ATOM 0 HB2 LEU A 15 -5.972 -4.196 -19.324 1.00 71.12 H new ATOM 0 HB3 LEU A 15 -6.432 -3.214 -20.700 1.00 71.12 H new ATOM 0 HG LEU A 15 -8.393 -3.660 -19.416 1.00 30.51 H new ATOM 0 HD11 LEU A 15 -9.816 -4.831 -21.050 1.00 52.34 H new ATOM 0 HD12 LEU A 15 -8.693 -3.699 -21.843 1.00 52.34 H new ATOM 0 HD13 LEU A 15 -8.361 -5.447 -21.869 1.00 52.34 H new ATOM 0 HD21 LEU A 15 -9.185 -5.947 -18.944 1.00 23.14 H new ATOM 0 HD22 LEU A 15 -7.704 -6.606 -19.680 1.00 23.14 H new ATOM 0 HD23 LEU A 15 -7.601 -5.629 -18.196 1.00 23.14 H new ATOM 252 N ARG A 16 -4.149 -5.021 -22.968 1.00 72.30 N ATOM 253 CA ARG A 16 -3.475 -4.407 -24.105 1.00 65.33 C ATOM 254 C ARG A 16 -3.100 -2.960 -23.799 1.00 32.11 C ATOM 255 O ARG A 16 -3.195 -2.087 -24.662 1.00 64.31 O ATOM 256 CB ARG A 16 -4.368 -4.463 -25.346 1.00 2.50 C ATOM 257 CG ARG A 16 -4.394 -5.826 -26.018 1.00 1.25 C ATOM 258 CD ARG A 16 -5.390 -5.862 -27.166 1.00 32.33 C ATOM 259 NE ARG A 16 -6.299 -7.001 -27.066 1.00 62.30 N ATOM 260 CZ ARG A 16 -5.919 -8.262 -27.242 1.00 50.10 C ATOM 261 NH1 ARG A 16 -4.655 -8.544 -27.525 1.00 4.44 N ATOM 262 NH2 ARG A 16 -6.805 -9.244 -27.135 1.00 22.12 N ATOM 0 H ARG A 16 -3.748 -5.910 -22.670 1.00 72.30 H new ATOM 0 HA ARG A 16 -2.560 -4.967 -24.299 1.00 65.33 H new ATOM 0 HB2 ARG A 16 -5.384 -4.187 -25.064 1.00 2.50 H new ATOM 0 HB3 ARG A 16 -4.023 -3.720 -26.065 1.00 2.50 H new ATOM 0 HG2 ARG A 16 -3.399 -6.068 -26.391 1.00 1.25 H new ATOM 0 HG3 ARG A 16 -4.654 -6.589 -25.285 1.00 1.25 H new ATOM 0 HD2 ARG A 16 -5.967 -4.937 -27.175 1.00 32.33 H new ATOM 0 HD3 ARG A 16 -4.851 -5.910 -28.112 1.00 32.33 H new ATOM 0 HE ARG A 16 -7.279 -6.818 -26.849 1.00 62.30 H new ATOM 0 HH11 ARG A 16 -3.971 -7.792 -27.608 1.00 4.44 H new ATOM 0 HH12 ARG A 16 -4.366 -9.513 -27.660 1.00 4.44 H new ATOM 0 HH21 ARG A 16 -7.779 -9.031 -26.918 1.00 22.12 H new ATOM 0 HH22 ARG A 16 -6.513 -10.212 -27.270 1.00 22.12 H new ATOM 276 N PHE A 17 -2.676 -2.713 -22.564 1.00 43.01 N ATOM 277 CA PHE A 17 -2.289 -1.372 -22.143 1.00 4.41 C ATOM 278 C PHE A 17 -3.492 -0.433 -22.141 1.00 71.54 C ATOM 279 O PHE A 17 -3.390 0.727 -22.543 1.00 31.51 O ATOM 280 CB PHE A 17 -1.199 -0.820 -23.064 1.00 4.41 C ATOM 281 CG PHE A 17 -0.540 0.423 -22.536 1.00 33.01 C ATOM 282 CD1 PHE A 17 -0.180 0.519 -21.201 1.00 71.54 C ATOM 283 CD2 PHE A 17 -0.282 1.496 -23.374 1.00 72.31 C ATOM 284 CE1 PHE A 17 0.426 1.660 -20.712 1.00 42.33 C ATOM 285 CE2 PHE A 17 0.324 2.640 -22.891 1.00 22.22 C ATOM 286 CZ PHE A 17 0.678 2.723 -21.558 1.00 73.31 C ATOM 0 H PHE A 17 -2.592 -3.424 -21.837 1.00 43.01 H new ATOM 0 HA PHE A 17 -1.899 -1.436 -21.127 1.00 4.41 H new ATOM 0 HB2 PHE A 17 -0.440 -1.587 -23.216 1.00 4.41 H new ATOM 0 HB3 PHE A 17 -1.634 -0.604 -24.040 1.00 4.41 H new ATOM 0 HD1 PHE A 17 -0.376 -0.308 -20.535 1.00 71.54 H new ATOM 0 HD2 PHE A 17 -0.558 1.437 -24.417 1.00 72.31 H new ATOM 0 HE1 PHE A 17 0.702 1.721 -19.670 1.00 42.33 H new ATOM 0 HE2 PHE A 17 0.521 3.469 -23.555 1.00 22.22 H new ATOM 0 HZ PHE A 17 1.151 3.617 -21.178 1.00 73.31 H new ATOM 296 N LEU A 18 -4.632 -0.944 -21.688 1.00 4.23 N ATOM 297 CA LEU A 18 -5.856 -0.153 -21.634 1.00 12.12 C ATOM 298 C LEU A 18 -6.323 0.030 -20.193 1.00 74.13 C ATOM 299 O LEU A 18 -6.870 1.073 -19.835 1.00 52.34 O ATOM 300 CB LEU A 18 -6.957 -0.824 -22.458 1.00 3.24 C ATOM 301 CG LEU A 18 -8.252 -0.028 -22.622 1.00 41.10 C ATOM 302 CD1 LEU A 18 -8.511 0.273 -24.090 1.00 61.01 C ATOM 303 CD2 LEU A 18 -9.424 -0.786 -22.016 1.00 52.22 C ATOM 0 H LEU A 18 -4.734 -1.902 -21.353 1.00 4.23 H new ATOM 0 HA LEU A 18 -5.643 0.830 -22.055 1.00 12.12 H new ATOM 0 HB2 LEU A 18 -6.560 -1.041 -23.449 1.00 3.24 H new ATOM 0 HB3 LEU A 18 -7.198 -1.781 -21.994 1.00 3.24 H new ATOM 0 HG LEU A 18 -8.144 0.918 -22.092 1.00 41.10 H new ATOM 0 HD11 LEU A 18 -9.437 0.840 -24.187 1.00 61.01 H new ATOM 0 HD12 LEU A 18 -7.684 0.857 -24.493 1.00 61.01 H new ATOM 0 HD13 LEU A 18 -8.598 -0.662 -24.643 1.00 61.01 H new ATOM 0 HD21 LEU A 18 -10.337 -0.205 -22.142 1.00 52.22 H new ATOM 0 HD22 LEU A 18 -9.534 -1.748 -22.518 1.00 52.22 H new ATOM 0 HD23 LEU A 18 -9.241 -0.950 -20.954 1.00 52.22 H new ATOM 315 N ARG A 19 -6.102 -0.990 -19.371 1.00 73.40 N ATOM 316 CA ARG A 19 -6.500 -0.942 -17.969 1.00 43.21 C ATOM 317 C ARG A 19 -5.525 -0.094 -17.157 1.00 13.31 C ATOM 318 O ARG A 19 -5.873 0.424 -16.096 1.00 21.10 O ATOM 319 CB ARG A 19 -6.570 -2.355 -17.388 1.00 2.04 C ATOM 320 CG ARG A 19 -6.957 -2.390 -15.918 1.00 62.41 C ATOM 321 CD ARG A 19 -8.403 -1.966 -15.712 1.00 64.35 C ATOM 322 NE ARG A 19 -9.337 -3.051 -16.000 1.00 53.23 N ATOM 323 CZ ARG A 19 -9.614 -4.029 -15.145 1.00 62.13 C ATOM 324 NH1 ARG A 19 -9.030 -4.058 -13.955 1.00 35.20 N ATOM 325 NH2 ARG A 19 -10.476 -4.981 -15.480 1.00 42.31 N ATOM 0 H ARG A 19 -5.649 -1.860 -19.651 1.00 73.40 H new ATOM 0 HA ARG A 19 -7.488 -0.484 -17.913 1.00 43.21 H new ATOM 0 HB2 ARG A 19 -7.292 -2.938 -17.959 1.00 2.04 H new ATOM 0 HB3 ARG A 19 -5.601 -2.838 -17.512 1.00 2.04 H new ATOM 0 HG2 ARG A 19 -6.813 -3.397 -15.527 1.00 62.41 H new ATOM 0 HG3 ARG A 19 -6.299 -1.731 -15.352 1.00 62.41 H new ATOM 0 HD2 ARG A 19 -8.540 -1.633 -14.683 1.00 64.35 H new ATOM 0 HD3 ARG A 19 -8.626 -1.115 -16.355 1.00 64.35 H new ATOM 0 HE ARG A 19 -9.802 -3.058 -16.908 1.00 53.23 H new ATOM 0 HH11 ARG A 19 -8.367 -3.328 -13.695 1.00 35.20 H new ATOM 0 HH12 ARG A 19 -9.244 -4.810 -13.300 1.00 35.20 H new ATOM 0 HH21 ARG A 19 -10.927 -4.962 -16.395 1.00 42.31 H new ATOM 0 HH22 ARG A 19 -10.688 -5.732 -14.823 1.00 42.31 H new ATOM 339 N ALA A 20 -4.304 0.043 -17.663 1.00 11.20 N ATOM 340 CA ALA A 20 -3.280 0.829 -16.986 1.00 13.13 C ATOM 341 C ALA A 20 -3.140 2.210 -17.618 1.00 72.30 C ATOM 342 O ALA A 20 -2.963 3.209 -16.920 1.00 22.34 O ATOM 343 CB ALA A 20 -1.947 0.096 -17.014 1.00 34.12 C ATOM 0 H ALA A 20 -4.000 -0.380 -18.540 1.00 11.20 H new ATOM 0 HA ALA A 20 -3.587 0.963 -15.949 1.00 13.13 H new ATOM 0 HB1 ALA A 20 -1.192 0.695 -16.505 1.00 34.12 H new ATOM 0 HB2 ALA A 20 -2.049 -0.865 -16.509 1.00 34.12 H new ATOM 0 HB3 ALA A 20 -1.644 -0.068 -18.048 1.00 34.12 H new ATOM 349 N LEU A 21 -3.220 2.259 -18.943 1.00 50.01 N ATOM 350 CA LEU A 21 -3.101 3.518 -19.670 1.00 54.14 C ATOM 351 C LEU A 21 -4.187 4.500 -19.240 1.00 62.32 C ATOM 352 O LEU A 21 -4.068 5.706 -19.457 1.00 72.33 O ATOM 353 CB LEU A 21 -3.190 3.270 -21.177 1.00 75.21 C ATOM 354 CG LEU A 21 -3.308 4.515 -22.057 1.00 4.02 C ATOM 355 CD1 LEU A 21 -2.115 5.434 -21.842 1.00 53.40 C ATOM 356 CD2 LEU A 21 -3.424 4.123 -23.523 1.00 12.43 C ATOM 0 H LEU A 21 -3.367 1.442 -19.536 1.00 50.01 H new ATOM 0 HA LEU A 21 -2.130 3.954 -19.436 1.00 54.14 H new ATOM 0 HB2 LEU A 21 -2.305 2.714 -21.486 1.00 75.21 H new ATOM 0 HB3 LEU A 21 -4.052 2.631 -21.369 1.00 75.21 H new ATOM 0 HG LEU A 21 -4.212 5.053 -21.773 1.00 4.02 H new ATOM 0 HD11 LEU A 21 -2.215 6.315 -22.476 1.00 53.40 H new ATOM 0 HD12 LEU A 21 -2.076 5.742 -20.797 1.00 53.40 H new ATOM 0 HD13 LEU A 21 -1.197 4.905 -22.099 1.00 53.40 H new ATOM 0 HD21 LEU A 21 -3.507 5.022 -24.134 1.00 12.43 H new ATOM 0 HD22 LEU A 21 -2.538 3.562 -23.821 1.00 12.43 H new ATOM 0 HD23 LEU A 21 -4.310 3.504 -23.665 1.00 12.43 H new ATOM 368 N ARG A 22 -5.243 3.975 -18.628 1.00 21.04 N ATOM 369 CA ARG A 22 -6.349 4.805 -18.166 1.00 1.12 C ATOM 370 C ARG A 22 -6.154 5.209 -16.707 1.00 63.42 C ATOM 371 O ARG A 22 -6.873 6.063 -16.187 1.00 25.35 O ATOM 372 CB ARG A 22 -7.675 4.060 -18.327 1.00 14.41 C ATOM 373 CG ARG A 22 -8.106 3.889 -19.775 1.00 3.04 C ATOM 374 CD ARG A 22 -8.283 5.232 -20.466 1.00 31.13 C ATOM 375 NE ARG A 22 -7.278 5.451 -21.503 1.00 33.23 N ATOM 376 CZ ARG A 22 -7.363 4.943 -22.727 1.00 70.51 C ATOM 377 NH1 ARG A 22 -8.401 4.190 -23.066 1.00 11.51 N ATOM 378 NH2 ARG A 22 -6.408 5.187 -23.616 1.00 33.34 N ATOM 0 H ARG A 22 -5.356 2.979 -18.440 1.00 21.04 H new ATOM 0 HA ARG A 22 -6.371 5.709 -18.775 1.00 1.12 H new ATOM 0 HB2 ARG A 22 -7.588 3.077 -17.864 1.00 14.41 H new ATOM 0 HB3 ARG A 22 -8.453 4.599 -17.787 1.00 14.41 H new ATOM 0 HG2 ARG A 22 -7.362 3.299 -20.310 1.00 3.04 H new ATOM 0 HG3 ARG A 22 -9.042 3.332 -19.814 1.00 3.04 H new ATOM 0 HD2 ARG A 22 -9.278 5.284 -20.909 1.00 31.13 H new ATOM 0 HD3 ARG A 22 -8.221 6.031 -19.727 1.00 31.13 H new ATOM 0 HE ARG A 22 -6.467 6.025 -21.275 1.00 33.23 H new ATOM 0 HH11 ARG A 22 -9.137 4.000 -22.386 1.00 11.51 H new ATOM 0 HH12 ARG A 22 -8.463 3.801 -24.007 1.00 11.51 H new ATOM 0 HH21 ARG A 22 -5.608 5.765 -23.359 1.00 33.34 H new ATOM 0 HH22 ARG A 22 -6.474 4.796 -24.556 1.00 33.34 H new ATOM 392 N LEU A 23 -5.178 4.589 -16.053 1.00 23.20 N ATOM 393 CA LEU A 23 -4.888 4.883 -14.654 1.00 23.52 C ATOM 394 C LEU A 23 -3.620 5.721 -14.525 1.00 13.41 C ATOM 395 O LEU A 23 -3.424 6.417 -13.528 1.00 42.53 O ATOM 396 CB LEU A 23 -4.736 3.584 -13.860 1.00 70.53 C ATOM 397 CG LEU A 23 -5.782 3.335 -12.773 1.00 10.20 C ATOM 398 CD1 LEU A 23 -6.712 2.201 -13.176 1.00 1.32 C ATOM 399 CD2 LEU A 23 -5.107 3.027 -11.444 1.00 52.52 C ATOM 0 H LEU A 23 -4.574 3.880 -16.469 1.00 23.20 H new ATOM 0 HA LEU A 23 -5.723 5.455 -14.248 1.00 23.52 H new ATOM 0 HB2 LEU A 23 -4.763 2.749 -14.560 1.00 70.53 H new ATOM 0 HB3 LEU A 23 -3.750 3.579 -13.395 1.00 70.53 H new ATOM 0 HG LEU A 23 -6.377 4.240 -12.654 1.00 10.20 H new ATOM 0 HD11 LEU A 23 -7.449 2.038 -12.390 1.00 1.32 H new ATOM 0 HD12 LEU A 23 -7.222 2.461 -14.104 1.00 1.32 H new ATOM 0 HD13 LEU A 23 -6.132 1.290 -13.323 1.00 1.32 H new ATOM 0 HD21 LEU A 23 -5.867 2.853 -10.682 1.00 52.52 H new ATOM 0 HD22 LEU A 23 -4.487 2.137 -11.549 1.00 52.52 H new ATOM 0 HD23 LEU A 23 -4.484 3.871 -11.148 1.00 52.52 H new ATOM 411 N ILE A 24 -2.765 5.652 -15.539 1.00 73.25 N ATOM 412 CA ILE A 24 -1.519 6.408 -15.541 1.00 22.54 C ATOM 413 C ILE A 24 -1.682 7.737 -16.270 1.00 75.40 C ATOM 414 O ILE A 24 -0.867 8.645 -16.114 1.00 52.21 O ATOM 415 CB ILE A 24 -0.378 5.610 -16.200 1.00 3.35 C ATOM 416 CG1 ILE A 24 -0.231 4.241 -15.532 1.00 51.30 C ATOM 417 CG2 ILE A 24 0.927 6.388 -16.118 1.00 64.11 C ATOM 418 CD1 ILE A 24 0.189 4.319 -14.081 1.00 23.50 C ATOM 0 H ILE A 24 -2.912 5.080 -16.370 1.00 73.25 H new ATOM 0 HA ILE A 24 -1.264 6.598 -14.498 1.00 22.54 H new ATOM 0 HB ILE A 24 -0.622 5.456 -17.251 1.00 3.35 H new ATOM 0 HG12 ILE A 24 -1.180 3.709 -15.599 1.00 51.30 H new ATOM 0 HG13 ILE A 24 0.503 3.654 -16.083 1.00 51.30 H new ATOM 0 HG21 ILE A 24 1.724 5.812 -16.588 1.00 64.11 H new ATOM 0 HG22 ILE A 24 0.815 7.341 -16.635 1.00 64.11 H new ATOM 0 HG23 ILE A 24 1.178 6.569 -15.073 1.00 64.11 H new ATOM 0 HD11 ILE A 24 0.273 3.312 -13.672 1.00 23.50 H new ATOM 0 HD12 ILE A 24 1.153 4.822 -14.008 1.00 23.50 H new ATOM 0 HD13 ILE A 24 -0.556 4.879 -13.516 1.00 23.50 H new ATOM 430 N GLN A 25 -2.742 7.843 -17.065 1.00 34.41 N ATOM 431 CA GLN A 25 -3.013 9.062 -17.818 1.00 34.35 C ATOM 432 C GLN A 25 -4.145 9.858 -17.176 1.00 30.55 C ATOM 433 O GLN A 25 -4.349 11.030 -17.490 1.00 12.20 O ATOM 434 CB GLN A 25 -3.370 8.723 -19.266 1.00 41.31 C ATOM 435 CG GLN A 25 -2.998 9.816 -20.255 1.00 52.12 C ATOM 436 CD GLN A 25 -2.418 9.265 -21.543 1.00 4.13 C ATOM 437 OE1 GLN A 25 -1.248 8.885 -21.597 1.00 22.52 O ATOM 438 NE2 GLN A 25 -3.234 9.219 -22.589 1.00 13.23 N ATOM 0 H GLN A 25 -3.427 7.100 -17.204 1.00 34.41 H new ATOM 0 HA GLN A 25 -2.111 9.674 -17.807 1.00 34.35 H new ATOM 0 HB2 GLN A 25 -2.864 7.800 -19.550 1.00 41.31 H new ATOM 0 HB3 GLN A 25 -4.441 8.533 -19.333 1.00 41.31 H new ATOM 0 HG2 GLN A 25 -3.883 10.410 -20.484 1.00 52.12 H new ATOM 0 HG3 GLN A 25 -2.274 10.488 -19.793 1.00 52.12 H new ATOM 0 HE21 GLN A 25 -4.197 9.544 -22.500 1.00 13.23 H new ATOM 0 HE22 GLN A 25 -2.898 8.858 -23.482 1.00 13.23 H new ATOM 447 N PHE A 26 -4.878 9.212 -16.275 1.00 15.34 N ATOM 448 CA PHE A 26 -5.991 9.860 -15.589 1.00 61.40 C ATOM 449 C PHE A 26 -5.505 11.051 -14.768 1.00 60.42 C ATOM 450 O PHE A 26 -6.149 12.099 -14.735 1.00 3.23 O ATOM 451 CB PHE A 26 -6.710 8.859 -14.681 1.00 43.42 C ATOM 452 CG PHE A 26 -7.702 9.498 -13.753 1.00 14.43 C ATOM 453 CD1 PHE A 26 -8.617 10.425 -14.226 1.00 72.15 C ATOM 454 CD2 PHE A 26 -7.720 9.173 -12.406 1.00 53.00 C ATOM 455 CE1 PHE A 26 -9.532 11.015 -13.375 1.00 34.42 C ATOM 456 CE2 PHE A 26 -8.633 9.759 -11.550 1.00 13.12 C ATOM 457 CZ PHE A 26 -9.540 10.682 -12.034 1.00 64.15 C ATOM 0 H PHE A 26 -4.722 8.241 -16.003 1.00 15.34 H new ATOM 0 HA PHE A 26 -6.689 10.222 -16.344 1.00 61.40 H new ATOM 0 HB2 PHE A 26 -7.224 8.124 -15.300 1.00 43.42 H new ATOM 0 HB3 PHE A 26 -5.970 8.318 -14.092 1.00 43.42 H new ATOM 0 HD1 PHE A 26 -8.615 10.690 -15.273 1.00 72.15 H new ATOM 0 HD2 PHE A 26 -7.013 8.454 -12.021 1.00 53.00 H new ATOM 0 HE1 PHE A 26 -10.240 11.735 -13.758 1.00 34.42 H new ATOM 0 HE2 PHE A 26 -8.638 9.495 -10.503 1.00 13.12 H new ATOM 0 HZ PHE A 26 -10.253 11.142 -11.366 1.00 64.15 H new ATOM 467 N SER A 27 -4.365 10.880 -14.107 1.00 23.03 N ATOM 468 CA SER A 27 -3.794 11.938 -13.282 1.00 2.41 C ATOM 469 C SER A 27 -2.307 11.697 -13.041 1.00 63.02 C ATOM 470 O SER A 27 -1.920 11.093 -12.041 1.00 45.05 O ATOM 471 CB SER A 27 -4.531 12.025 -11.944 1.00 50.42 C ATOM 472 OG SER A 27 -5.932 11.910 -12.125 1.00 43.05 O ATOM 0 H SER A 27 -3.819 10.019 -14.127 1.00 23.03 H new ATOM 0 HA SER A 27 -3.910 12.882 -13.815 1.00 2.41 H new ATOM 0 HB2 SER A 27 -4.181 11.234 -11.280 1.00 50.42 H new ATOM 0 HB3 SER A 27 -4.300 12.974 -11.459 1.00 50.42 H new ATOM 0 HG SER A 27 -6.176 12.247 -13.012 1.00 43.05 H new ATOM 478 N GLU A 28 -1.479 12.174 -13.966 1.00 21.33 N ATOM 479 CA GLU A 28 -0.034 12.009 -13.855 1.00 33.05 C ATOM 480 C GLU A 28 0.331 10.543 -13.642 1.00 24.21 C ATOM 481 O GLU A 28 -0.519 9.660 -13.746 1.00 71.31 O ATOM 482 CB GLU A 28 0.511 12.854 -12.701 1.00 55.23 C ATOM 483 CG GLU A 28 1.950 13.298 -12.899 1.00 24.51 C ATOM 484 CD GLU A 28 2.883 12.739 -11.842 1.00 61.50 C ATOM 485 OE1 GLU A 28 2.698 13.069 -10.652 1.00 65.02 O ATOM 486 OE2 GLU A 28 3.798 11.970 -12.206 1.00 30.03 O ATOM 0 H GLU A 28 -1.784 12.677 -14.799 1.00 21.33 H new ATOM 0 HA GLU A 28 0.417 12.346 -14.788 1.00 33.05 H new ATOM 0 HB2 GLU A 28 -0.119 13.735 -12.578 1.00 55.23 H new ATOM 0 HB3 GLU A 28 0.440 12.280 -11.777 1.00 55.23 H new ATOM 0 HG2 GLU A 28 2.292 12.981 -13.884 1.00 24.51 H new ATOM 0 HG3 GLU A 28 1.996 14.387 -12.880 1.00 24.51 H new TER 493 GLU A 28