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 -81:sc= -3.17! USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 3.293 0.567 -1.131 1.00 22.00 N ATOM 2 CA PRO A 1 2.176 0.574 -2.080 1.00 31.51 C ATOM 3 C PRO A 1 2.399 -0.384 -3.245 1.00 64.32 C ATOM 4 O PRO A 1 2.741 0.036 -4.351 1.00 11.22 O ATOM 5 CB PRO A 1 2.141 2.021 -2.577 1.00 32.04 C ATOM 6 CG PRO A 1 3.533 2.519 -2.391 1.00 74.11 C ATOM 7 CD PRO A 1 4.062 1.822 -1.168 1.00 41.33 C ATOM 0 H2 PRO A 1 3.912 -0.216 -1.343 1.00 22.00 H new ATOM 0 H3 PRO A 1 2.935 0.417 -0.188 1.00 22.00 H new ATOM 0 HA PRO A 1 1.246 0.246 -1.616 1.00 31.51 H new ATOM 0 HB2 PRO A 1 1.838 2.073 -3.623 1.00 32.04 H new ATOM 0 HB3 PRO A 1 1.428 2.618 -2.009 1.00 32.04 H new ATOM 0 HG2 PRO A 1 4.147 2.296 -3.264 1.00 74.11 H new ATOM 0 HG3 PRO A 1 3.546 3.601 -2.260 1.00 74.11 H new ATOM 0 HD2 PRO A 1 5.133 1.635 -1.244 1.00 41.33 H new ATOM 0 HD3 PRO A 1 3.905 2.416 -0.268 1.00 41.33 H new ATOM 15 N VAL A 2 2.204 -1.674 -2.991 1.00 23.32 N ATOM 16 CA VAL A 2 2.383 -2.692 -4.020 1.00 1.05 C ATOM 17 C VAL A 2 1.044 -3.113 -4.614 1.00 62.24 C ATOM 18 O VAL A 2 0.994 -3.883 -5.574 1.00 54.00 O ATOM 19 CB VAL A 2 3.098 -3.936 -3.460 1.00 30.22 C ATOM 20 CG1 VAL A 2 3.519 -4.863 -4.590 1.00 24.55 C ATOM 21 CG2 VAL A 2 4.298 -3.528 -2.619 1.00 12.43 C ATOM 0 H VAL A 2 1.922 -2.039 -2.081 1.00 23.32 H new ATOM 0 HA VAL A 2 3.000 -2.248 -4.801 1.00 1.05 H new ATOM 0 HB VAL A 2 2.401 -4.476 -2.819 1.00 30.22 H new ATOM 0 HG11 VAL A 2 4.023 -5.736 -4.176 1.00 24.55 H new ATOM 0 HG12 VAL A 2 2.638 -5.182 -5.146 1.00 24.55 H new ATOM 0 HG13 VAL A 2 4.199 -4.336 -5.259 1.00 24.55 H new ATOM 0 HG21 VAL A 2 4.791 -4.420 -2.232 1.00 12.43 H new ATOM 0 HG22 VAL A 2 4.999 -2.964 -3.235 1.00 12.43 H new ATOM 0 HG23 VAL A 2 3.965 -2.907 -1.787 1.00 12.43 H new ATOM 31 N PHE A 3 -0.040 -2.603 -4.039 1.00 25.12 N ATOM 32 CA PHE A 3 -1.380 -2.927 -4.512 1.00 15.43 C ATOM 33 C PHE A 3 -1.675 -2.225 -5.835 1.00 25.43 C ATOM 34 O PHE A 3 -2.474 -2.703 -6.639 1.00 75.33 O ATOM 35 CB PHE A 3 -2.423 -2.526 -3.466 1.00 54.23 C ATOM 36 CG PHE A 3 -2.309 -3.294 -2.181 1.00 13.24 C ATOM 37 CD1 PHE A 3 -2.290 -4.679 -2.185 1.00 75.20 C ATOM 38 CD2 PHE A 3 -2.221 -2.630 -0.967 1.00 73.24 C ATOM 39 CE1 PHE A 3 -2.185 -5.389 -1.004 1.00 11.03 C ATOM 40 CE2 PHE A 3 -2.115 -3.335 0.217 1.00 53.50 C ATOM 41 CZ PHE A 3 -2.098 -4.716 0.199 1.00 55.40 C ATOM 0 H PHE A 3 -0.016 -1.964 -3.245 1.00 25.12 H new ATOM 0 HA PHE A 3 -1.431 -4.004 -4.673 1.00 15.43 H new ATOM 0 HB2 PHE A 3 -2.323 -1.462 -3.254 1.00 54.23 H new ATOM 0 HB3 PHE A 3 -3.419 -2.675 -3.882 1.00 54.23 H new ATOM 0 HD1 PHE A 3 -2.358 -5.211 -3.123 1.00 75.20 H new ATOM 0 HD2 PHE A 3 -2.235 -1.550 -0.946 1.00 73.24 H new ATOM 0 HE1 PHE A 3 -2.171 -6.469 -1.022 1.00 11.03 H new ATOM 0 HE2 PHE A 3 -2.045 -2.806 1.156 1.00 53.50 H new ATOM 0 HZ PHE A 3 -2.017 -5.268 1.124 1.00 55.40 H new ATOM 51 N VAL A 4 -1.022 -1.088 -6.053 1.00 21.04 N ATOM 52 CA VAL A 4 -1.212 -0.320 -7.277 1.00 61.24 C ATOM 53 C VAL A 4 -0.240 -0.769 -8.363 1.00 55.45 C ATOM 54 O VAL A 4 -0.597 -0.837 -9.540 1.00 21.33 O ATOM 55 CB VAL A 4 -1.026 1.188 -7.029 1.00 2.44 C ATOM 56 CG1 VAL A 4 -1.415 1.985 -8.264 1.00 45.54 C ATOM 57 CG2 VAL A 4 -1.837 1.633 -5.821 1.00 22.33 C ATOM 0 H VAL A 4 -0.357 -0.679 -5.397 1.00 21.04 H new ATOM 0 HA VAL A 4 -2.234 -0.502 -7.609 1.00 61.24 H new ATOM 0 HB VAL A 4 0.027 1.377 -6.821 1.00 2.44 H new ATOM 0 HG11 VAL A 4 -1.277 3.048 -8.069 1.00 45.54 H new ATOM 0 HG12 VAL A 4 -0.787 1.685 -9.103 1.00 45.54 H new ATOM 0 HG13 VAL A 4 -2.460 1.793 -8.506 1.00 45.54 H new ATOM 0 HG21 VAL A 4 -1.694 2.702 -5.660 1.00 22.33 H new ATOM 0 HG22 VAL A 4 -2.893 1.431 -5.998 1.00 22.33 H new ATOM 0 HG23 VAL A 4 -1.506 1.086 -4.939 1.00 22.33 H new ATOM 67 N SER A 5 0.989 -1.073 -7.961 1.00 20.51 N ATOM 68 CA SER A 5 2.014 -1.513 -8.900 1.00 41.34 C ATOM 69 C SER A 5 1.651 -2.864 -9.508 1.00 72.02 C ATOM 70 O SER A 5 2.024 -3.169 -10.641 1.00 53.43 O ATOM 71 CB SER A 5 3.372 -1.604 -8.201 1.00 13.31 C ATOM 72 OG SER A 5 4.434 -1.500 -9.133 1.00 52.12 O ATOM 0 H SER A 5 1.300 -1.023 -6.991 1.00 20.51 H new ATOM 0 HA SER A 5 2.075 -0.778 -9.702 1.00 41.34 H new ATOM 0 HB2 SER A 5 3.456 -0.810 -7.459 1.00 13.31 H new ATOM 0 HB3 SER A 5 3.446 -2.550 -7.665 1.00 13.31 H new ATOM 0 HG SER A 5 5.291 -1.560 -8.661 1.00 52.12 H new ATOM 78 N VAL A 6 0.920 -3.671 -8.746 1.00 20.50 N ATOM 79 CA VAL A 6 0.504 -4.990 -9.208 1.00 64.33 C ATOM 80 C VAL A 6 -0.713 -4.894 -10.120 1.00 74.43 C ATOM 81 O VAL A 6 -0.946 -5.767 -10.957 1.00 30.53 O ATOM 82 CB VAL A 6 0.175 -5.921 -8.026 1.00 72.22 C ATOM 83 CG1 VAL A 6 -1.098 -5.467 -7.328 1.00 22.34 C ATOM 84 CG2 VAL A 6 0.047 -7.361 -8.502 1.00 4.43 C ATOM 0 H VAL A 6 0.603 -3.434 -7.806 1.00 20.50 H new ATOM 0 HA VAL A 6 1.341 -5.408 -9.767 1.00 64.33 H new ATOM 0 HB VAL A 6 0.993 -5.871 -7.307 1.00 72.22 H new ATOM 0 HG11 VAL A 6 -1.315 -6.136 -6.496 1.00 22.34 H new ATOM 0 HG12 VAL A 6 -0.965 -4.452 -6.953 1.00 22.34 H new ATOM 0 HG13 VAL A 6 -1.927 -5.487 -8.035 1.00 22.34 H new ATOM 0 HG21 VAL A 6 -0.186 -8.005 -7.654 1.00 4.43 H new ATOM 0 HG22 VAL A 6 -0.752 -7.430 -9.240 1.00 4.43 H new ATOM 0 HG23 VAL A 6 0.987 -7.680 -8.953 1.00 4.43 H new ATOM 94 N TYR A 7 -1.488 -3.828 -9.954 1.00 4.12 N ATOM 95 CA TYR A 7 -2.684 -3.618 -10.761 1.00 24.10 C ATOM 96 C TYR A 7 -2.365 -2.791 -12.003 1.00 23.32 C ATOM 97 O TYR A 7 -3.068 -2.867 -13.011 1.00 50.22 O ATOM 98 CB TYR A 7 -3.766 -2.921 -9.935 1.00 31.42 C ATOM 99 CG TYR A 7 -5.089 -3.653 -9.930 1.00 72.22 C ATOM 100 CD1 TYR A 7 -5.307 -4.730 -9.079 1.00 1.31 C ATOM 101 CD2 TYR A 7 -6.121 -3.269 -10.778 1.00 31.25 C ATOM 102 CE1 TYR A 7 -6.514 -5.402 -9.072 1.00 2.15 C ATOM 103 CE2 TYR A 7 -7.332 -3.935 -10.776 1.00 3.41 C ATOM 104 CZ TYR A 7 -7.523 -5.000 -9.921 1.00 72.34 C ATOM 105 OH TYR A 7 -8.727 -5.667 -9.918 1.00 12.51 O ATOM 0 H TYR A 7 -1.309 -3.095 -9.267 1.00 4.12 H new ATOM 0 HA TYR A 7 -3.052 -4.593 -11.080 1.00 24.10 H new ATOM 0 HB2 TYR A 7 -3.415 -2.814 -8.908 1.00 31.42 H new ATOM 0 HB3 TYR A 7 -3.918 -1.915 -10.326 1.00 31.42 H new ATOM 0 HD1 TYR A 7 -4.519 -5.047 -8.412 1.00 1.31 H new ATOM 0 HD2 TYR A 7 -5.974 -2.436 -11.450 1.00 31.25 H new ATOM 0 HE1 TYR A 7 -6.666 -6.238 -8.405 1.00 2.15 H new ATOM 0 HE2 TYR A 7 -8.124 -3.623 -11.440 1.00 3.41 H new ATOM 0 HH TYR A 7 -9.329 -5.257 -10.574 1.00 12.51 H new ATOM 115 N LEU A 8 -1.299 -2.002 -11.922 1.00 60.33 N ATOM 116 CA LEU A 8 -0.884 -1.160 -13.039 1.00 72.52 C ATOM 117 C LEU A 8 0.156 -1.870 -13.899 1.00 65.51 C ATOM 118 O LEU A 8 0.529 -1.386 -14.967 1.00 1.34 O ATOM 119 CB LEU A 8 -0.318 0.164 -12.523 1.00 33.42 C ATOM 120 CG LEU A 8 -1.324 1.303 -12.353 1.00 31.41 C ATOM 121 CD1 LEU A 8 -0.791 2.345 -11.382 1.00 51.13 C ATOM 122 CD2 LEU A 8 -1.643 1.938 -13.698 1.00 61.25 C ATOM 0 H LEU A 8 -0.707 -1.928 -11.095 1.00 60.33 H new ATOM 0 HA LEU A 8 -1.761 -0.958 -13.654 1.00 72.52 H new ATOM 0 HB2 LEU A 8 0.160 -0.019 -11.560 1.00 33.42 H new ATOM 0 HB3 LEU A 8 0.462 0.494 -13.209 1.00 33.42 H new ATOM 0 HG LEU A 8 -2.245 0.890 -11.941 1.00 31.41 H new ATOM 0 HD11 LEU A 8 -1.520 3.148 -11.273 1.00 51.13 H new ATOM 0 HD12 LEU A 8 -0.615 1.881 -10.411 1.00 51.13 H new ATOM 0 HD13 LEU A 8 0.144 2.754 -11.764 1.00 51.13 H new ATOM 0 HD21 LEU A 8 -2.360 2.747 -13.558 1.00 61.25 H new ATOM 0 HD22 LEU A 8 -0.729 2.336 -14.138 1.00 61.25 H new ATOM 0 HD23 LEU A 8 -2.069 1.187 -14.363 1.00 61.25 H new ATOM 134 N ASN A 9 0.620 -3.023 -13.427 1.00 21.11 N ATOM 135 CA ASN A 9 1.617 -3.801 -14.154 1.00 33.34 C ATOM 136 C ASN A 9 0.954 -4.907 -14.970 1.00 3.01 C ATOM 137 O ASN A 9 1.299 -5.127 -16.131 1.00 51.42 O ATOM 138 CB ASN A 9 2.630 -4.408 -13.180 1.00 53.43 C ATOM 139 CG ASN A 9 3.411 -5.551 -13.797 1.00 63.34 C ATOM 140 OD1 ASN A 9 3.164 -6.720 -13.498 1.00 1.40 O ATOM 141 ND2 ASN A 9 4.361 -5.219 -14.664 1.00 0.10 N ATOM 0 H ASN A 9 0.322 -3.439 -12.545 1.00 21.11 H new ATOM 0 HA ASN A 9 2.137 -3.131 -14.838 1.00 33.34 H new ATOM 0 HB2 ASN A 9 3.323 -3.634 -12.851 1.00 53.43 H new ATOM 0 HB3 ASN A 9 2.108 -4.766 -12.293 1.00 53.43 H new ATOM 0 HD21 ASN A 9 4.920 -5.946 -15.111 1.00 0.10 H new ATOM 0 HD22 ASN A 9 4.532 -4.237 -14.882 1.00 0.10 H new ATOM 148 N ARG A 10 0.001 -5.599 -14.354 1.00 65.53 N ATOM 149 CA ARG A 10 -0.709 -6.683 -15.023 1.00 50.32 C ATOM 150 C ARG A 10 -1.666 -6.135 -16.078 1.00 34.22 C ATOM 151 O ARG A 10 -2.067 -6.849 -16.997 1.00 50.12 O ATOM 152 CB ARG A 10 -1.482 -7.520 -14.003 1.00 71.51 C ATOM 153 CG ARG A 10 -0.615 -8.519 -13.253 1.00 15.53 C ATOM 154 CD ARG A 10 -1.405 -9.239 -12.170 1.00 43.45 C ATOM 155 NE ARG A 10 -2.501 -10.028 -12.726 1.00 3.11 N ATOM 156 CZ ARG A 10 -2.337 -11.223 -13.282 1.00 73.12 C ATOM 157 NH1 ARG A 10 -1.129 -11.764 -13.356 1.00 40.13 N ATOM 158 NH2 ARG A 10 -3.384 -11.880 -13.765 1.00 60.14 N ATOM 0 H ARG A 10 -0.297 -5.429 -13.394 1.00 65.53 H new ATOM 0 HA ARG A 10 0.027 -7.316 -15.518 1.00 50.32 H new ATOM 0 HB2 ARG A 10 -1.958 -6.853 -13.284 1.00 71.51 H new ATOM 0 HB3 ARG A 10 -2.280 -8.057 -14.516 1.00 71.51 H new ATOM 0 HG2 ARG A 10 -0.208 -9.248 -13.954 1.00 15.53 H new ATOM 0 HG3 ARG A 10 0.233 -8.002 -12.804 1.00 15.53 H new ATOM 0 HD2 ARG A 10 -0.737 -9.892 -11.607 1.00 43.45 H new ATOM 0 HD3 ARG A 10 -1.804 -8.509 -11.466 1.00 43.45 H new ATOM 0 HE ARG A 10 -3.444 -9.640 -12.685 1.00 3.11 H new ATOM 0 HH11 ARG A 10 -0.322 -11.262 -12.985 1.00 40.13 H new ATOM 0 HH12 ARG A 10 -1.007 -12.682 -13.784 1.00 40.13 H new ATOM 0 HH21 ARG A 10 -4.315 -11.467 -13.709 1.00 60.14 H new ATOM 0 HH22 ARG A 10 -3.258 -12.798 -14.192 1.00 60.14 H new ATOM 172 N SER A 11 -2.029 -4.864 -15.937 1.00 73.24 N ATOM 173 CA SER A 11 -2.943 -4.222 -16.875 1.00 61.11 C ATOM 174 C SER A 11 -2.274 -4.016 -18.231 1.00 22.13 C ATOM 175 O SER A 11 -2.942 -3.969 -19.264 1.00 24.32 O ATOM 176 CB SER A 11 -3.417 -2.878 -16.318 1.00 74.45 C ATOM 177 OG SER A 11 -2.406 -2.263 -15.540 1.00 42.11 O ATOM 0 H SER A 11 -1.704 -4.259 -15.183 1.00 73.24 H new ATOM 0 HA SER A 11 -3.805 -4.876 -17.010 1.00 61.11 H new ATOM 0 HB2 SER A 11 -3.699 -2.220 -17.140 1.00 74.45 H new ATOM 0 HB3 SER A 11 -4.309 -3.027 -15.709 1.00 74.45 H new ATOM 0 HG SER A 11 -2.398 -2.658 -14.643 1.00 42.11 H new ATOM 183 N TRP A 12 -0.952 -3.894 -18.218 1.00 5.22 N ATOM 184 CA TRP A 12 -0.191 -3.693 -19.446 1.00 2.41 C ATOM 185 C TRP A 12 -0.571 -4.728 -20.498 1.00 35.51 C ATOM 186 O TRP A 12 -0.796 -4.393 -21.662 1.00 0.44 O ATOM 187 CB TRP A 12 1.310 -3.767 -19.159 1.00 13.04 C ATOM 188 CG TRP A 12 2.040 -2.499 -19.483 1.00 1.04 C ATOM 189 CD1 TRP A 12 2.971 -2.317 -20.466 1.00 34.44 C ATOM 190 CD2 TRP A 12 1.901 -1.237 -18.821 1.00 25.15 C ATOM 191 NE1 TRP A 12 3.419 -1.019 -20.454 1.00 51.54 N ATOM 192 CE2 TRP A 12 2.778 -0.335 -19.455 1.00 71.22 C ATOM 193 CE3 TRP A 12 1.121 -0.781 -17.755 1.00 1.30 C ATOM 194 CZ2 TRP A 12 2.894 0.994 -19.057 1.00 63.11 C ATOM 195 CZ3 TRP A 12 1.238 0.539 -17.361 1.00 21.41 C ATOM 196 CH2 TRP A 12 2.118 1.414 -18.011 1.00 65.30 C ATOM 0 H TRP A 12 -0.385 -3.931 -17.371 1.00 5.22 H new ATOM 0 HA TRP A 12 -0.431 -2.703 -19.834 1.00 2.41 H new ATOM 0 HB2 TRP A 12 1.460 -4.005 -18.106 1.00 13.04 H new ATOM 0 HB3 TRP A 12 1.743 -4.585 -19.735 1.00 13.04 H new ATOM 0 HD1 TRP A 12 3.305 -3.081 -21.152 1.00 34.44 H new ATOM 0 HE1 TRP A 12 4.117 -0.627 -21.087 1.00 51.54 H new ATOM 0 HE3 TRP A 12 0.439 -1.448 -17.248 1.00 1.30 H new ATOM 0 HZ2 TRP A 12 3.573 1.670 -19.556 1.00 63.11 H new ATOM 0 HZ3 TRP A 12 0.641 0.902 -16.538 1.00 21.41 H new ATOM 0 HH2 TRP A 12 2.185 2.440 -17.680 1.00 65.30 H new ATOM 207 N LEU A 13 -0.643 -5.988 -20.083 1.00 21.33 N ATOM 208 CA LEU A 13 -0.997 -7.074 -20.990 1.00 72.12 C ATOM 209 C LEU A 13 -2.376 -7.634 -20.657 1.00 31.42 C ATOM 210 O LEU A 13 -2.912 -8.467 -21.387 1.00 31.35 O ATOM 211 CB LEU A 13 0.049 -8.187 -20.918 1.00 64.42 C ATOM 212 CG LEU A 13 0.587 -8.514 -19.525 1.00 32.25 C ATOM 213 CD1 LEU A 13 0.718 -10.018 -19.342 1.00 72.31 C ATOM 214 CD2 LEU A 13 1.926 -7.829 -19.295 1.00 51.31 C ATOM 0 H LEU A 13 -0.461 -6.283 -19.124 1.00 21.33 H new ATOM 0 HA LEU A 13 -1.023 -6.674 -22.003 1.00 72.12 H new ATOM 0 HB2 LEU A 13 -0.385 -9.094 -21.340 1.00 64.42 H new ATOM 0 HB3 LEU A 13 0.890 -7.910 -21.554 1.00 64.42 H new ATOM 0 HG LEU A 13 -0.122 -8.139 -18.787 1.00 32.25 H new ATOM 0 HD11 LEU A 13 1.102 -10.231 -18.345 1.00 72.31 H new ATOM 0 HD12 LEU A 13 -0.259 -10.486 -19.462 1.00 72.31 H new ATOM 0 HD13 LEU A 13 1.405 -10.417 -20.088 1.00 72.31 H new ATOM 0 HD21 LEU A 13 2.293 -8.073 -18.298 1.00 51.31 H new ATOM 0 HD22 LEU A 13 2.643 -8.173 -20.040 1.00 51.31 H new ATOM 0 HD23 LEU A 13 1.802 -6.750 -19.381 1.00 51.31 H new ATOM 226 N GLY A 14 -2.946 -7.169 -19.549 1.00 74.42 N ATOM 227 CA GLY A 14 -4.259 -7.634 -19.140 1.00 1.34 C ATOM 228 C GLY A 14 -5.379 -6.939 -19.888 1.00 33.01 C ATOM 229 O GLY A 14 -6.498 -7.449 -19.958 1.00 55.43 O ATOM 0 H GLY A 14 -2.523 -6.479 -18.928 1.00 74.42 H new ATOM 0 HA2 GLY A 14 -4.328 -8.709 -19.306 1.00 1.34 H new ATOM 0 HA3 GLY A 14 -4.383 -7.468 -18.070 1.00 1.34 H new ATOM 233 N LEU A 15 -5.080 -5.772 -20.447 1.00 51.13 N ATOM 234 CA LEU A 15 -6.071 -5.004 -21.193 1.00 74.53 C ATOM 235 C LEU A 15 -5.436 -4.323 -22.401 1.00 74.33 C ATOM 236 O LEU A 15 -5.875 -3.254 -22.826 1.00 35.25 O ATOM 237 CB LEU A 15 -6.723 -3.958 -20.287 1.00 65.02 C ATOM 238 CG LEU A 15 -8.196 -4.186 -19.950 1.00 55.11 C ATOM 239 CD1 LEU A 15 -9.019 -4.331 -21.221 1.00 44.23 C ATOM 240 CD2 LEU A 15 -8.358 -5.414 -19.066 1.00 4.34 C ATOM 0 H LEU A 15 -4.159 -5.336 -20.398 1.00 51.13 H new ATOM 0 HA LEU A 15 -6.836 -5.694 -21.549 1.00 74.53 H new ATOM 0 HB2 LEU A 15 -6.161 -3.913 -19.354 1.00 65.02 H new ATOM 0 HB3 LEU A 15 -6.627 -2.983 -20.764 1.00 65.02 H new ATOM 0 HG LEU A 15 -8.561 -3.317 -19.402 1.00 55.11 H new ATOM 0 HD11 LEU A 15 -10.065 -4.493 -20.961 1.00 44.23 H new ATOM 0 HD12 LEU A 15 -8.930 -3.423 -21.818 1.00 44.23 H new ATOM 0 HD13 LEU A 15 -8.653 -5.181 -21.797 1.00 44.23 H new ATOM 0 HD21 LEU A 15 -9.413 -5.560 -18.836 1.00 4.34 H new ATOM 0 HD22 LEU A 15 -7.975 -6.291 -19.588 1.00 4.34 H new ATOM 0 HD23 LEU A 15 -7.802 -5.271 -18.140 1.00 4.34 H new ATOM 252 N ARG A 16 -4.402 -4.951 -22.952 1.00 12.50 N ATOM 253 CA ARG A 16 -3.707 -4.405 -24.112 1.00 75.40 C ATOM 254 C ARG A 16 -3.319 -2.948 -23.878 1.00 71.41 C ATOM 255 O ARG A 16 -3.433 -2.113 -24.775 1.00 45.03 O ATOM 256 CB ARG A 16 -4.587 -4.516 -25.359 1.00 14.15 C ATOM 257 CG ARG A 16 -3.836 -4.276 -26.658 1.00 22.42 C ATOM 258 CD ARG A 16 -3.905 -5.489 -27.573 1.00 4.02 C ATOM 259 NE ARG A 16 -5.048 -5.427 -28.479 1.00 14.13 N ATOM 260 CZ ARG A 16 -5.253 -6.293 -29.465 1.00 44.00 C ATOM 261 NH1 ARG A 16 -4.395 -7.282 -29.671 1.00 64.51 N ATOM 262 NH2 ARG A 16 -6.317 -6.170 -30.247 1.00 74.53 N ATOM 0 H ARG A 16 -4.027 -5.838 -22.614 1.00 12.50 H new ATOM 0 HA ARG A 16 -2.797 -4.985 -24.265 1.00 75.40 H new ATOM 0 HB2 ARG A 16 -5.038 -5.508 -25.388 1.00 14.15 H new ATOM 0 HB3 ARG A 16 -5.403 -3.797 -25.283 1.00 14.15 H new ATOM 0 HG2 ARG A 16 -4.257 -3.410 -27.168 1.00 22.42 H new ATOM 0 HG3 ARG A 16 -2.794 -4.042 -26.439 1.00 22.42 H new ATOM 0 HD2 ARG A 16 -2.985 -5.557 -28.154 1.00 4.02 H new ATOM 0 HD3 ARG A 16 -3.969 -6.395 -26.970 1.00 4.02 H new ATOM 0 HE ARG A 16 -5.727 -4.677 -28.348 1.00 14.13 H new ATOM 0 HH11 ARG A 16 -3.575 -7.379 -29.072 1.00 64.51 H new ATOM 0 HH12 ARG A 16 -4.554 -7.946 -30.429 1.00 64.51 H new ATOM 0 HH21 ARG A 16 -6.979 -5.410 -30.092 1.00 74.53 H new ATOM 0 HH22 ARG A 16 -6.473 -6.836 -31.004 1.00 74.53 H new ATOM 276 N PHE A 17 -2.861 -2.651 -22.667 1.00 10.24 N ATOM 277 CA PHE A 17 -2.457 -1.295 -22.314 1.00 13.32 C ATOM 278 C PHE A 17 -3.664 -0.362 -22.271 1.00 0.31 C ATOM 279 O PHE A 17 -3.602 0.775 -22.742 1.00 24.23 O ATOM 280 CB PHE A 17 -1.428 -0.769 -23.316 1.00 64.33 C ATOM 281 CG PHE A 17 -0.458 -1.817 -23.784 1.00 3.52 C ATOM 282 CD1 PHE A 17 0.551 -2.268 -22.948 1.00 33.31 C ATOM 283 CD2 PHE A 17 -0.554 -2.349 -25.059 1.00 51.25 C ATOM 284 CE1 PHE A 17 1.445 -3.232 -23.375 1.00 32.21 C ATOM 285 CE2 PHE A 17 0.337 -3.313 -25.492 1.00 33.13 C ATOM 286 CZ PHE A 17 1.338 -3.754 -24.649 1.00 21.41 C ATOM 0 H PHE A 17 -2.760 -3.331 -21.913 1.00 10.24 H new ATOM 0 HA PHE A 17 -2.006 -1.324 -21.322 1.00 13.32 H new ATOM 0 HB2 PHE A 17 -1.951 -0.357 -24.179 1.00 64.33 H new ATOM 0 HB3 PHE A 17 -0.873 0.050 -22.859 1.00 64.33 H new ATOM 0 HD1 PHE A 17 0.640 -1.862 -21.951 1.00 33.31 H new ATOM 0 HD2 PHE A 17 -1.334 -2.007 -25.723 1.00 51.25 H new ATOM 0 HE1 PHE A 17 2.226 -3.576 -22.713 1.00 32.21 H new ATOM 0 HE2 PHE A 17 0.250 -3.721 -26.488 1.00 33.13 H new ATOM 0 HZ PHE A 17 2.036 -4.506 -24.986 1.00 21.41 H new ATOM 296 N LEU A 18 -4.762 -0.850 -21.704 1.00 4.01 N ATOM 297 CA LEU A 18 -5.984 -0.061 -21.599 1.00 73.21 C ATOM 298 C LEU A 18 -6.409 0.095 -20.142 1.00 64.23 C ATOM 299 O LEU A 18 -6.972 1.119 -19.756 1.00 31.11 O ATOM 300 CB LEU A 18 -7.109 -0.718 -22.402 1.00 45.32 C ATOM 301 CG LEU A 18 -8.249 0.203 -22.837 1.00 11.20 C ATOM 302 CD1 LEU A 18 -7.742 1.261 -23.805 1.00 3.04 C ATOM 303 CD2 LEU A 18 -9.375 -0.603 -23.468 1.00 21.22 C ATOM 0 H LEU A 18 -4.831 -1.788 -21.310 1.00 4.01 H new ATOM 0 HA LEU A 18 -5.783 0.929 -22.008 1.00 73.21 H new ATOM 0 HB2 LEU A 18 -6.675 -1.172 -23.293 1.00 45.32 H new ATOM 0 HB3 LEU A 18 -7.530 -1.527 -21.805 1.00 45.32 H new ATOM 0 HG LEU A 18 -8.640 0.706 -21.953 1.00 11.20 H new ATOM 0 HD11 LEU A 18 -8.568 1.907 -24.103 1.00 3.04 H new ATOM 0 HD12 LEU A 18 -6.971 1.859 -23.319 1.00 3.04 H new ATOM 0 HD13 LEU A 18 -7.323 0.776 -24.687 1.00 3.04 H new ATOM 0 HD21 LEU A 18 -10.178 0.069 -23.771 1.00 21.22 H new ATOM 0 HD22 LEU A 18 -8.997 -1.134 -24.341 1.00 21.22 H new ATOM 0 HD23 LEU A 18 -9.758 -1.322 -22.744 1.00 21.22 H new ATOM 315 N ARG A 19 -6.132 -0.927 -19.338 1.00 52.33 N ATOM 316 CA ARG A 19 -6.484 -0.903 -17.924 1.00 14.42 C ATOM 317 C ARG A 19 -5.457 -0.109 -17.121 1.00 74.13 C ATOM 318 O ARG A 19 -5.721 0.303 -15.992 1.00 54.44 O ATOM 319 CB ARG A 19 -6.584 -2.328 -17.377 1.00 12.21 C ATOM 320 CG ARG A 19 -6.798 -2.390 -15.873 1.00 52.53 C ATOM 321 CD ARG A 19 -6.948 -3.824 -15.390 1.00 51.34 C ATOM 322 NE ARG A 19 -8.095 -3.985 -14.501 1.00 0.44 N ATOM 323 CZ ARG A 19 -9.353 -4.032 -14.924 1.00 50.14 C ATOM 324 NH1 ARG A 19 -9.624 -3.932 -16.218 1.00 53.53 N ATOM 325 NH2 ARG A 19 -10.343 -4.180 -14.053 1.00 63.32 N ATOM 0 H ARG A 19 -5.665 -1.781 -19.642 1.00 52.33 H new ATOM 0 HA ARG A 19 -7.453 -0.414 -17.825 1.00 14.42 H new ATOM 0 HB2 ARG A 19 -7.407 -2.842 -17.874 1.00 12.21 H new ATOM 0 HB3 ARG A 19 -5.672 -2.869 -17.628 1.00 12.21 H new ATOM 0 HG2 ARG A 19 -5.956 -1.920 -15.365 1.00 52.53 H new ATOM 0 HG3 ARG A 19 -7.689 -1.820 -15.607 1.00 52.53 H new ATOM 0 HD2 ARG A 19 -7.059 -4.486 -16.249 1.00 51.34 H new ATOM 0 HD3 ARG A 19 -6.040 -4.128 -14.869 1.00 51.34 H new ATOM 0 HE ARG A 19 -7.920 -4.066 -13.499 1.00 0.44 H new ATOM 0 HH11 ARG A 19 -8.866 -3.819 -16.891 1.00 53.53 H new ATOM 0 HH12 ARG A 19 -10.591 -3.968 -16.541 1.00 53.53 H new ATOM 0 HH21 ARG A 19 -10.138 -4.258 -13.057 1.00 63.32 H new ATOM 0 HH22 ARG A 19 -11.309 -4.216 -14.380 1.00 63.32 H new ATOM 339 N ALA A 20 -4.286 0.100 -17.712 1.00 65.14 N ATOM 340 CA ALA A 20 -3.220 0.845 -17.054 1.00 23.44 C ATOM 341 C ALA A 20 -3.073 2.239 -17.653 1.00 10.22 C ATOM 342 O ALA A 20 -2.851 3.215 -16.934 1.00 61.32 O ATOM 343 CB ALA A 20 -1.905 0.085 -17.153 1.00 34.52 C ATOM 0 H ALA A 20 -4.051 -0.236 -18.646 1.00 65.14 H new ATOM 0 HA ALA A 20 -3.485 0.956 -16.002 1.00 23.44 H new ATOM 0 HB1 ALA A 20 -1.118 0.653 -16.657 1.00 34.52 H new ATOM 0 HB2 ALA A 20 -2.009 -0.887 -16.671 1.00 34.52 H new ATOM 0 HB3 ALA A 20 -1.645 -0.056 -18.202 1.00 34.52 H new ATOM 349 N LEU A 21 -3.198 2.327 -18.972 1.00 63.04 N ATOM 350 CA LEU A 21 -3.078 3.603 -19.669 1.00 13.20 C ATOM 351 C LEU A 21 -4.166 4.573 -19.219 1.00 74.13 C ATOM 352 O LEU A 21 -4.066 5.780 -19.440 1.00 24.15 O ATOM 353 CB LEU A 21 -3.162 3.391 -21.182 1.00 23.24 C ATOM 354 CG LEU A 21 -2.455 4.435 -22.046 1.00 51.50 C ATOM 355 CD1 LEU A 21 -1.531 3.762 -23.048 1.00 44.03 C ATOM 356 CD2 LEU A 21 -3.472 5.312 -22.762 1.00 15.24 C ATOM 0 H LEU A 21 -3.382 1.530 -19.581 1.00 63.04 H new ATOM 0 HA LEU A 21 -2.108 4.034 -19.422 1.00 13.20 H new ATOM 0 HB2 LEU A 21 -2.744 2.412 -21.415 1.00 23.24 H new ATOM 0 HB3 LEU A 21 -4.214 3.364 -21.467 1.00 23.24 H new ATOM 0 HG LEU A 21 -1.852 5.068 -21.395 1.00 51.50 H new ATOM 0 HD11 LEU A 21 -1.037 4.521 -23.654 1.00 44.03 H new ATOM 0 HD12 LEU A 21 -0.781 3.178 -22.516 1.00 44.03 H new ATOM 0 HD13 LEU A 21 -2.112 3.104 -23.694 1.00 44.03 H new ATOM 0 HD21 LEU A 21 -2.951 6.049 -23.372 1.00 15.24 H new ATOM 0 HD22 LEU A 21 -4.102 4.692 -23.400 1.00 15.24 H new ATOM 0 HD23 LEU A 21 -4.093 5.823 -22.027 1.00 15.24 H new ATOM 368 N ARG A 22 -5.205 4.037 -18.587 1.00 20.24 N ATOM 369 CA ARG A 22 -6.311 4.855 -18.105 1.00 34.22 C ATOM 370 C ARG A 22 -6.157 5.156 -16.617 1.00 11.20 C ATOM 371 O ARG A 22 -6.922 5.936 -16.048 1.00 34.32 O ATOM 372 CB ARG A 22 -7.644 4.148 -18.357 1.00 72.53 C ATOM 373 CG ARG A 22 -8.287 4.516 -19.684 1.00 72.45 C ATOM 374 CD ARG A 22 -7.361 4.220 -20.853 1.00 63.44 C ATOM 375 NE ARG A 22 -6.613 5.402 -21.272 1.00 43.10 N ATOM 376 CZ ARG A 22 -7.121 6.359 -22.041 1.00 64.30 C ATOM 377 NH1 ARG A 22 -8.371 6.273 -22.473 1.00 33.14 N ATOM 378 NH2 ARG A 22 -6.377 7.404 -22.379 1.00 51.44 N ATOM 0 H ARG A 22 -5.304 3.040 -18.397 1.00 20.24 H new ATOM 0 HA ARG A 22 -6.298 5.798 -18.652 1.00 34.22 H new ATOM 0 HB2 ARG A 22 -7.485 3.070 -18.326 1.00 72.53 H new ATOM 0 HB3 ARG A 22 -8.333 4.392 -17.549 1.00 72.53 H new ATOM 0 HG2 ARG A 22 -9.217 3.960 -19.805 1.00 72.45 H new ATOM 0 HG3 ARG A 22 -8.546 5.575 -19.683 1.00 72.45 H new ATOM 0 HD2 ARG A 22 -6.664 3.431 -20.572 1.00 63.44 H new ATOM 0 HD3 ARG A 22 -7.946 3.845 -21.693 1.00 63.44 H new ATOM 0 HE ARG A 22 -5.648 5.498 -20.957 1.00 43.10 H new ATOM 0 HH11 ARG A 22 -8.946 5.471 -22.215 1.00 33.14 H new ATOM 0 HH12 ARG A 22 -8.758 7.009 -23.063 1.00 33.14 H new ATOM 0 HH21 ARG A 22 -5.414 7.473 -22.049 1.00 51.44 H new ATOM 0 HH22 ARG A 22 -6.767 8.138 -22.969 1.00 51.44 H new ATOM 392 N LEU A 23 -5.164 4.534 -15.993 1.00 24.54 N ATOM 393 CA LEU A 23 -4.909 4.734 -14.570 1.00 44.33 C ATOM 394 C LEU A 23 -3.599 5.486 -14.353 1.00 15.33 C ATOM 395 O LEU A 23 -3.369 6.055 -13.285 1.00 72.00 O ATOM 396 CB LEU A 23 -4.863 3.388 -13.845 1.00 53.22 C ATOM 397 CG LEU A 23 -5.854 3.212 -12.694 1.00 1.43 C ATOM 398 CD1 LEU A 23 -7.175 2.659 -13.206 1.00 3.13 C ATOM 399 CD2 LEU A 23 -5.271 2.301 -11.623 1.00 51.51 C ATOM 0 H LEU A 23 -4.521 3.886 -16.449 1.00 24.54 H new ATOM 0 HA LEU A 23 -5.723 5.332 -14.161 1.00 44.33 H new ATOM 0 HB2 LEU A 23 -5.041 2.598 -14.575 1.00 53.22 H new ATOM 0 HB3 LEU A 23 -3.855 3.242 -13.456 1.00 53.22 H new ATOM 0 HG LEU A 23 -6.042 4.189 -12.249 1.00 1.43 H new ATOM 0 HD11 LEU A 23 -7.867 2.541 -12.373 1.00 3.13 H new ATOM 0 HD12 LEU A 23 -7.600 3.349 -13.935 1.00 3.13 H new ATOM 0 HD13 LEU A 23 -7.006 1.691 -13.678 1.00 3.13 H new ATOM 0 HD21 LEU A 23 -5.990 2.187 -10.812 1.00 51.51 H new ATOM 0 HD22 LEU A 23 -5.054 1.324 -12.055 1.00 51.51 H new ATOM 0 HD23 LEU A 23 -4.351 2.739 -11.234 1.00 51.51 H new ATOM 411 N ILE A 24 -2.747 5.487 -15.372 1.00 21.42 N ATOM 412 CA ILE A 24 -1.463 6.172 -15.293 1.00 22.24 C ATOM 413 C ILE A 24 -1.517 7.525 -15.994 1.00 34.30 C ATOM 414 O ILE A 24 -0.637 8.365 -15.811 1.00 12.01 O ATOM 415 CB ILE A 24 -0.335 5.328 -15.916 1.00 52.10 C ATOM 416 CG1 ILE A 24 1.031 5.864 -15.483 1.00 61.22 C ATOM 417 CG2 ILE A 24 -0.453 5.325 -17.433 1.00 3.11 C ATOM 418 CD1 ILE A 24 1.732 4.985 -14.471 1.00 34.12 C ATOM 0 H ILE A 24 -2.923 5.021 -16.262 1.00 21.42 H new ATOM 0 HA ILE A 24 -1.251 6.322 -14.235 1.00 22.24 H new ATOM 0 HB ILE A 24 -0.430 4.302 -15.562 1.00 52.10 H new ATOM 0 HG12 ILE A 24 1.666 5.969 -16.362 1.00 61.22 H new ATOM 0 HG13 ILE A 24 0.904 6.861 -15.060 1.00 61.22 H new ATOM 0 HG21 ILE A 24 0.351 4.725 -17.859 1.00 3.11 H new ATOM 0 HG22 ILE A 24 -1.415 4.902 -17.722 1.00 3.11 H new ATOM 0 HG23 ILE A 24 -0.380 6.347 -17.806 1.00 3.11 H new ATOM 0 HD11 ILE A 24 2.694 5.426 -14.210 1.00 34.12 H new ATOM 0 HD12 ILE A 24 1.117 4.900 -13.575 1.00 34.12 H new ATOM 0 HD13 ILE A 24 1.891 3.995 -14.898 1.00 34.12 H new ATOM 430 N GLN A 25 -2.558 7.728 -16.796 1.00 21.14 N ATOM 431 CA GLN A 25 -2.728 8.980 -17.524 1.00 23.14 C ATOM 432 C GLN A 25 -3.889 9.788 -16.954 1.00 22.24 C ATOM 433 O GLN A 25 -4.043 10.971 -17.256 1.00 5.42 O ATOM 434 CB GLN A 25 -2.964 8.702 -19.009 1.00 55.51 C ATOM 435 CG GLN A 25 -2.542 9.846 -19.917 1.00 5.34 C ATOM 436 CD GLN A 25 -1.916 9.364 -21.211 1.00 11.04 C ATOM 437 OE1 GLN A 25 -0.735 9.599 -21.468 1.00 30.40 O ATOM 438 NE2 GLN A 25 -2.707 8.685 -22.034 1.00 1.33 N ATOM 0 H GLN A 25 -3.295 7.042 -16.958 1.00 21.14 H new ATOM 0 HA GLN A 25 -1.814 9.564 -17.412 1.00 23.14 H new ATOM 0 HB2 GLN A 25 -2.417 7.803 -19.293 1.00 55.51 H new ATOM 0 HB3 GLN A 25 -4.022 8.495 -19.168 1.00 55.51 H new ATOM 0 HG2 GLN A 25 -3.411 10.463 -20.146 1.00 5.34 H new ATOM 0 HG3 GLN A 25 -1.831 10.481 -19.388 1.00 5.34 H new ATOM 0 HE21 GLN A 25 -3.680 8.513 -21.780 1.00 1.33 H new ATOM 0 HE22 GLN A 25 -2.342 8.335 -22.920 1.00 1.33 H new ATOM 447 N PHE A 26 -4.704 9.141 -16.128 1.00 34.42 N ATOM 448 CA PHE A 26 -5.853 9.799 -15.516 1.00 71.33 C ATOM 449 C PHE A 26 -5.403 10.887 -14.546 1.00 55.31 C ATOM 450 O PHE A 26 -6.046 11.930 -14.425 1.00 52.12 O ATOM 451 CB PHE A 26 -6.724 8.775 -14.784 1.00 41.53 C ATOM 452 CG PHE A 26 -7.787 9.398 -13.925 1.00 42.30 C ATOM 453 CD1 PHE A 26 -8.666 10.329 -14.454 1.00 14.21 C ATOM 454 CD2 PHE A 26 -7.907 9.053 -12.589 1.00 22.53 C ATOM 455 CE1 PHE A 26 -9.645 10.904 -13.665 1.00 43.31 C ATOM 456 CE2 PHE A 26 -8.884 9.624 -11.795 1.00 45.11 C ATOM 457 CZ PHE A 26 -9.754 10.550 -12.334 1.00 53.54 C ATOM 0 H PHE A 26 -4.590 8.162 -15.867 1.00 34.42 H new ATOM 0 HA PHE A 26 -6.439 10.263 -16.309 1.00 71.33 H new ATOM 0 HB2 PHE A 26 -7.197 8.122 -15.517 1.00 41.53 H new ATOM 0 HB3 PHE A 26 -6.087 8.147 -14.162 1.00 41.53 H new ATOM 0 HD1 PHE A 26 -8.586 10.609 -15.494 1.00 14.21 H new ATOM 0 HD2 PHE A 26 -7.229 8.329 -12.162 1.00 22.53 H new ATOM 0 HE1 PHE A 26 -10.324 11.629 -14.089 1.00 43.31 H new ATOM 0 HE2 PHE A 26 -8.966 9.346 -10.755 1.00 45.11 H new ATOM 0 HZ PHE A 26 -10.519 10.997 -11.716 1.00 53.54 H new ATOM 467 N SER A 27 -4.295 10.636 -13.856 1.00 53.04 N ATOM 468 CA SER A 27 -3.761 11.592 -12.893 1.00 71.24 C ATOM 469 C SER A 27 -2.530 12.297 -13.454 1.00 1.22 C ATOM 470 O SER A 27 -1.663 12.745 -12.704 1.00 14.04 O ATOM 471 CB SER A 27 -3.406 10.884 -11.584 1.00 41.42 C ATOM 472 OG SER A 27 -3.742 11.685 -10.464 1.00 44.34 O ATOM 0 H SER A 27 -3.750 9.779 -13.946 1.00 53.04 H new ATOM 0 HA SER A 27 -4.528 12.341 -12.696 1.00 71.24 H new ATOM 0 HB2 SER A 27 -3.935 9.933 -11.526 1.00 41.42 H new ATOM 0 HB3 SER A 27 -2.340 10.658 -11.567 1.00 41.42 H new ATOM 0 HG SER A 27 -3.507 11.210 -9.640 1.00 44.34 H new ATOM 478 N GLU A 28 -2.461 12.391 -14.778 1.00 40.31 N ATOM 479 CA GLU A 28 -1.336 13.041 -15.439 1.00 44.25 C ATOM 480 C GLU A 28 -0.013 12.421 -14.998 1.00 10.21 C ATOM 481 O GLU A 28 0.923 13.130 -14.628 1.00 73.42 O ATOM 482 CB GLU A 28 -1.335 14.541 -15.137 1.00 5.10 C ATOM 483 CG GLU A 28 -2.409 15.313 -15.884 1.00 0.41 C ATOM 484 CD GLU A 28 -2.187 16.813 -15.840 1.00 65.23 C ATOM 485 OE1 GLU A 28 -2.082 17.364 -14.725 1.00 11.25 O ATOM 486 OE2 GLU A 28 -2.117 17.435 -16.921 1.00 32.51 O ATOM 0 H GLU A 28 -3.170 12.026 -15.413 1.00 40.31 H new ATOM 0 HA GLU A 28 -1.446 12.894 -16.514 1.00 44.25 H new ATOM 0 HB2 GLU A 28 -1.473 14.687 -14.066 1.00 5.10 H new ATOM 0 HB3 GLU A 28 -0.359 14.954 -15.392 1.00 5.10 H new ATOM 0 HG2 GLU A 28 -2.432 14.983 -16.923 1.00 0.41 H new ATOM 0 HG3 GLU A 28 -3.383 15.081 -15.454 1.00 0.41 H new TER 493 GLU A 28