USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 246 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 Set 1.1: A 12 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Set 1.2: A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -24.054 -0.713 3.908 1.00 0.00 N ATOM 2 CA LYS A 1 -23.376 -1.966 3.483 1.00 0.00 C ATOM 3 C LYS A 1 -22.367 -1.696 2.370 1.00 0.00 C ATOM 4 O LYS A 1 -22.741 -1.377 1.243 1.00 0.00 O ATOM 5 CB LYS A 1 -24.442 -2.957 3.005 1.00 0.00 C ATOM 6 CG LYS A 1 -24.627 -4.145 3.933 1.00 0.00 C ATOM 7 CD LYS A 1 -25.818 -3.952 4.858 1.00 0.00 C ATOM 8 CE LYS A 1 -26.345 -5.282 5.377 1.00 0.00 C ATOM 9 NZ LYS A 1 -27.670 -5.621 4.790 1.00 0.00 N ATOM 0 H1 LYS A 1 -24.734 -0.926 4.665 1.00 0.00 H new ATOM 0 H2 LYS A 1 -23.346 -0.037 4.259 1.00 0.00 H new ATOM 0 H3 LYS A 1 -24.557 -0.298 3.098 1.00 0.00 H new ATOM 0 HA LYS A 1 -22.827 -2.383 4.328 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -25.393 -2.434 2.904 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -24.171 -3.320 2.014 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -24.767 -5.050 3.342 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -23.724 -4.288 4.526 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -25.528 -3.322 5.699 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -26.612 -3.428 4.326 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -25.631 -6.072 5.142 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -26.429 -5.240 6.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -27.994 -6.534 5.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -28.358 -4.880 5.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -27.585 -5.686 3.756 1.00 0.00 H new ATOM 25 N ARG A 2 -21.085 -1.827 2.698 1.00 0.00 N ATOM 26 CA ARG A 2 -20.022 -1.597 1.728 1.00 0.00 C ATOM 27 C ARG A 2 -19.720 -2.870 0.942 1.00 0.00 C ATOM 28 O ARG A 2 -20.160 -3.958 1.310 1.00 0.00 O ATOM 29 CB ARG A 2 -18.757 -1.107 2.432 1.00 0.00 C ATOM 30 CG ARG A 2 -18.854 0.327 2.930 1.00 0.00 C ATOM 31 CD ARG A 2 -18.162 0.500 4.272 1.00 0.00 C ATOM 32 NE ARG A 2 -18.572 1.730 4.947 1.00 0.00 N ATOM 33 CZ ARG A 2 -18.325 1.992 6.227 1.00 0.00 C ATOM 34 NH1 ARG A 2 -17.667 1.114 6.977 1.00 0.00 N ATOM 35 NH2 ARG A 2 -18.733 3.135 6.760 1.00 0.00 N ATOM 0 H ARG A 2 -20.758 -2.091 3.628 1.00 0.00 H new ATOM 0 HA ARG A 2 -20.360 -0.831 1.030 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -18.544 -1.762 3.276 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -17.914 -1.188 1.745 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -18.404 0.998 2.199 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -19.902 0.611 3.021 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -18.388 -0.355 4.909 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -17.082 0.511 4.124 1.00 0.00 H new ATOM 0 HE ARG A 2 -19.078 2.429 4.404 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -17.349 0.234 6.571 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -17.480 1.320 7.958 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -19.236 3.813 6.188 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -18.544 3.336 7.742 1.00 0.00 H new ATOM 49 N PHE A 3 -18.969 -2.724 -0.145 1.00 0.00 N ATOM 50 CA PHE A 3 -18.610 -3.863 -0.982 1.00 0.00 C ATOM 51 C PHE A 3 -17.123 -3.846 -1.322 1.00 0.00 C ATOM 52 O PHE A 3 -16.400 -4.797 -1.026 1.00 0.00 O ATOM 53 CB PHE A 3 -19.436 -3.857 -2.270 1.00 0.00 C ATOM 54 CG PHE A 3 -20.889 -4.177 -2.051 1.00 0.00 C ATOM 55 CD1 PHE A 3 -21.718 -3.277 -1.402 1.00 0.00 C ATOM 56 CD2 PHE A 3 -21.422 -5.374 -2.497 1.00 0.00 C ATOM 57 CE1 PHE A 3 -23.055 -3.567 -1.198 1.00 0.00 C ATOM 58 CE2 PHE A 3 -22.758 -5.670 -2.299 1.00 0.00 C ATOM 59 CZ PHE A 3 -23.576 -4.766 -1.648 1.00 0.00 C ATOM 0 H PHE A 3 -18.598 -1.830 -0.466 1.00 0.00 H new ATOM 0 HA PHE A 3 -18.826 -4.773 -0.421 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -19.355 -2.877 -2.740 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -19.013 -4.581 -2.967 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -21.316 -2.338 -1.051 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -20.787 -6.085 -3.005 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -23.691 -2.858 -0.688 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -23.162 -6.607 -2.653 1.00 0.00 H new ATOM 0 HZ PHE A 3 -24.620 -4.996 -1.491 1.00 0.00 H new ATOM 69 N TRP A 4 -16.676 -2.756 -1.946 1.00 0.00 N ATOM 70 CA TRP A 4 -15.273 -2.602 -2.337 1.00 0.00 C ATOM 71 C TRP A 4 -14.330 -3.065 -1.227 1.00 0.00 C ATOM 72 O TRP A 4 -14.079 -2.330 -0.270 1.00 0.00 O ATOM 73 CB TRP A 4 -14.989 -1.137 -2.686 1.00 0.00 C ATOM 74 CG TRP A 4 -14.070 -0.954 -3.845 1.00 0.00 C ATOM 75 CD1 TRP A 4 -13.448 -1.937 -4.525 1.00 0.00 C ATOM 76 CD2 TRP A 4 -13.672 0.280 -4.455 1.00 0.00 C ATOM 77 NE1 TRP A 4 -12.677 -1.410 -5.532 1.00 0.00 N ATOM 78 CE2 TRP A 4 -12.799 -0.046 -5.510 1.00 0.00 C ATOM 79 CE3 TRP A 4 -13.968 1.623 -4.215 1.00 0.00 C ATOM 80 CZ2 TRP A 4 -12.219 0.924 -6.322 1.00 0.00 C ATOM 81 CZ3 TRP A 4 -13.393 2.586 -5.022 1.00 0.00 C ATOM 82 CH2 TRP A 4 -12.527 2.232 -6.065 1.00 0.00 C ATOM 0 H TRP A 4 -17.268 -1.963 -2.193 1.00 0.00 H new ATOM 0 HA TRP A 4 -15.095 -3.228 -3.212 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -15.933 -0.637 -2.902 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -14.559 -0.644 -1.814 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -13.542 -2.991 -4.309 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -12.108 -1.946 -6.188 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -14.634 1.904 -3.413 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -11.550 0.654 -7.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -13.615 3.628 -4.846 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -12.094 3.008 -6.679 1.00 0.00 H new ATOM 93 N PRO A 5 -13.799 -4.297 -1.331 1.00 0.00 N ATOM 94 CA PRO A 5 -12.896 -4.860 -0.339 1.00 0.00 C ATOM 95 C PRO A 5 -11.426 -4.630 -0.681 1.00 0.00 C ATOM 96 O PRO A 5 -10.589 -5.509 -0.473 1.00 0.00 O ATOM 97 CB PRO A 5 -13.234 -6.343 -0.414 1.00 0.00 C ATOM 98 CG PRO A 5 -13.599 -6.582 -1.847 1.00 0.00 C ATOM 99 CD PRO A 5 -14.041 -5.254 -2.426 1.00 0.00 C ATOM 0 HA PRO A 5 -13.020 -4.410 0.646 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -12.385 -6.958 -0.115 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -14.060 -6.594 0.251 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.747 -6.978 -2.400 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -14.398 -7.319 -1.922 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -13.469 -4.996 -3.317 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -15.092 -5.273 -2.716 1.00 0.00 H new ATOM 107 N LEU A 6 -11.117 -3.449 -1.205 1.00 0.00 N ATOM 108 CA LEU A 6 -9.745 -3.120 -1.571 1.00 0.00 C ATOM 109 C LEU A 6 -9.474 -1.627 -1.414 1.00 0.00 C ATOM 110 O LEU A 6 -8.634 -1.063 -2.118 1.00 0.00 O ATOM 111 CB LEU A 6 -9.464 -3.550 -3.012 1.00 0.00 C ATOM 112 CG LEU A 6 -8.059 -4.104 -3.257 1.00 0.00 C ATOM 113 CD1 LEU A 6 -8.012 -4.879 -4.565 1.00 0.00 C ATOM 114 CD2 LEU A 6 -7.037 -2.977 -3.265 1.00 0.00 C ATOM 0 H LEU A 6 -11.794 -2.708 -1.385 1.00 0.00 H new ATOM 0 HA LEU A 6 -9.080 -3.661 -0.897 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.193 -4.308 -3.298 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.621 -2.694 -3.668 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.811 -4.787 -2.445 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.005 -5.266 -4.723 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.717 -5.709 -4.522 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.280 -4.218 -5.389 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.043 -3.388 -3.440 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.282 -2.269 -4.057 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.053 -2.465 -2.303 1.00 0.00 H new ATOM 126 N VAL A 7 -10.183 -0.990 -0.488 1.00 0.00 N ATOM 127 CA VAL A 7 -10.006 0.437 -0.245 1.00 0.00 C ATOM 128 C VAL A 7 -8.937 0.685 0.818 1.00 0.00 C ATOM 129 O VAL A 7 -8.013 1.470 0.604 1.00 0.00 O ATOM 130 CB VAL A 7 -11.320 1.119 0.194 1.00 0.00 C ATOM 131 CG1 VAL A 7 -11.335 2.574 -0.248 1.00 0.00 C ATOM 132 CG2 VAL A 7 -12.531 0.378 -0.357 1.00 0.00 C ATOM 0 H VAL A 7 -10.883 -1.437 0.104 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.689 0.873 -1.192 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.373 1.086 1.282 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.268 3.041 0.069 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.494 3.100 0.204 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -11.254 2.625 -1.334 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -13.443 0.879 -0.033 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.489 0.371 -1.446 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -12.530 -0.647 0.013 1.00 0.00 H new ATOM 142 N PRO A 8 -9.047 0.020 1.982 1.00 0.00 N ATOM 143 CA PRO A 8 -8.091 0.174 3.073 1.00 0.00 C ATOM 144 C PRO A 8 -6.941 -0.826 2.991 1.00 0.00 C ATOM 145 O PRO A 8 -6.208 -1.020 3.960 1.00 0.00 O ATOM 146 CB PRO A 8 -8.955 -0.109 4.295 1.00 0.00 C ATOM 147 CG PRO A 8 -9.943 -1.131 3.830 1.00 0.00 C ATOM 148 CD PRO A 8 -10.113 -0.936 2.338 1.00 0.00 C ATOM 0 HA PRO A 8 -7.607 1.151 3.072 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.357 -0.485 5.125 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.454 0.794 4.645 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.588 -2.138 4.049 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.895 -1.009 4.346 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.004 -1.876 1.797 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.100 -0.542 2.096 1.00 0.00 H new ATOM 156 N VAL A 9 -6.789 -1.464 1.834 1.00 0.00 N ATOM 157 CA VAL A 9 -5.730 -2.446 1.637 1.00 0.00 C ATOM 158 C VAL A 9 -4.661 -1.933 0.677 1.00 0.00 C ATOM 159 O VAL A 9 -3.524 -2.402 0.695 1.00 0.00 O ATOM 160 CB VAL A 9 -6.287 -3.777 1.096 1.00 0.00 C ATOM 161 CG1 VAL A 9 -5.251 -4.882 1.226 1.00 0.00 C ATOM 162 CG2 VAL A 9 -7.573 -4.155 1.817 1.00 0.00 C ATOM 0 H VAL A 9 -7.386 -1.318 1.020 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.281 -2.615 2.616 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.517 -3.648 0.038 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -5.663 -5.814 0.839 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.361 -4.615 0.657 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.986 -5.011 2.275 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.949 -5.098 1.420 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.374 -4.264 2.883 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.318 -3.374 1.665 1.00 0.00 H new ATOM 172 N ALA A 10 -5.030 -0.971 -0.165 1.00 0.00 N ATOM 173 CA ALA A 10 -4.095 -0.404 -1.133 1.00 0.00 C ATOM 174 C ALA A 10 -2.775 -0.028 -0.471 1.00 0.00 C ATOM 175 O ALA A 10 -1.703 -0.268 -1.021 1.00 0.00 O ATOM 176 CB ALA A 10 -4.702 0.811 -1.816 1.00 0.00 C ATOM 0 H ALA A 10 -5.967 -0.569 -0.197 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.894 -1.167 -1.885 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.990 1.219 -2.533 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.614 0.518 -2.336 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.938 1.568 -1.069 1.00 0.00 H new ATOM 182 N ILE A 11 -2.859 0.563 0.718 1.00 0.00 N ATOM 183 CA ILE A 11 -1.665 0.969 1.450 1.00 0.00 C ATOM 184 C ILE A 11 -1.140 -0.160 2.333 1.00 0.00 C ATOM 185 O ILE A 11 -0.379 0.075 3.270 1.00 0.00 O ATOM 186 CB ILE A 11 -1.925 2.216 2.323 1.00 0.00 C ATOM 187 CG1 ILE A 11 -2.901 3.169 1.624 1.00 0.00 C ATOM 188 CG2 ILE A 11 -0.617 2.927 2.633 1.00 0.00 C ATOM 189 CD1 ILE A 11 -4.303 3.122 2.191 1.00 0.00 C ATOM 0 H ILE A 11 -3.738 0.770 1.193 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.913 1.215 0.700 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.375 1.892 3.262 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.520 4.187 1.702 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.939 2.923 0.563 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.817 3.804 3.249 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.047 2.250 3.170 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.142 3.238 1.702 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.939 3.822 1.648 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.703 2.113 2.088 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.278 3.397 3.245 1.00 0.00 H new ATOM 201 N ASN A 12 -1.542 -1.387 2.022 1.00 0.00 N ATOM 202 CA ASN A 12 -1.101 -2.551 2.776 1.00 0.00 C ATOM 203 C ASN A 12 -0.226 -3.440 1.899 1.00 0.00 C ATOM 204 O ASN A 12 0.698 -4.095 2.382 1.00 0.00 O ATOM 205 CB ASN A 12 -2.306 -3.339 3.288 1.00 0.00 C ATOM 206 CG ASN A 12 -1.904 -4.567 4.081 1.00 0.00 C ATOM 207 OD1 ASN A 12 -1.632 -5.626 3.515 1.00 0.00 O ATOM 208 ND2 ASN A 12 -1.864 -4.431 5.402 1.00 0.00 N ATOM 0 H ASN A 12 -2.174 -1.600 1.251 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.517 -2.214 3.632 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.920 -2.691 3.914 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.923 -3.643 2.442 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.600 -5.223 5.988 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.097 -3.535 5.830 1.00 0.00 H new ATOM 215 N THR A 13 -0.524 -3.450 0.603 1.00 0.00 N ATOM 216 CA THR A 13 0.231 -4.249 -0.354 1.00 0.00 C ATOM 217 C THR A 13 0.928 -3.363 -1.386 1.00 0.00 C ATOM 218 O THR A 13 1.884 -3.788 -2.032 1.00 0.00 O ATOM 219 CB THR A 13 -0.692 -5.241 -1.062 1.00 0.00 C ATOM 220 OG1 THR A 13 -1.427 -6.003 -0.120 1.00 0.00 O ATOM 221 CG2 THR A 13 0.048 -6.209 -1.960 1.00 0.00 C ATOM 0 H THR A 13 -1.286 -2.911 0.191 1.00 0.00 H new ATOM 0 HA THR A 13 0.994 -4.798 0.198 1.00 0.00 H new ATOM 0 HB THR A 13 -1.354 -4.632 -1.678 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.013 -6.631 -0.593 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.665 -6.885 -2.432 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.585 -5.654 -2.729 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.757 -6.786 -1.367 1.00 0.00 H new ATOM 229 N VAL A 14 0.449 -2.127 -1.536 1.00 0.00 N ATOM 230 CA VAL A 14 1.042 -1.197 -2.490 1.00 0.00 C ATOM 231 C VAL A 14 2.026 -0.267 -1.792 1.00 0.00 C ATOM 232 O VAL A 14 2.992 0.201 -2.395 1.00 0.00 O ATOM 233 CB VAL A 14 -0.031 -0.352 -3.210 1.00 0.00 C ATOM 234 CG1 VAL A 14 0.559 0.321 -4.439 1.00 0.00 C ATOM 235 CG2 VAL A 14 -1.228 -1.213 -3.591 1.00 0.00 C ATOM 0 H VAL A 14 -0.342 -1.752 -1.012 1.00 0.00 H new ATOM 0 HA VAL A 14 1.567 -1.796 -3.234 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.375 0.423 -2.525 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.211 0.913 -4.935 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.380 0.972 -4.138 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.932 -0.439 -5.126 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.972 -0.598 -4.097 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.904 -2.012 -4.257 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.666 -1.646 -2.692 1.00 0.00 H new ATOM 245 N ALA A 15 1.774 -0.008 -0.512 1.00 0.00 N ATOM 246 CA ALA A 15 2.631 0.859 0.278 1.00 0.00 C ATOM 247 C ALA A 15 3.912 0.138 0.684 1.00 0.00 C ATOM 248 O ALA A 15 4.975 0.749 0.791 1.00 0.00 O ATOM 249 CB ALA A 15 1.884 1.345 1.509 1.00 0.00 C ATOM 0 H ALA A 15 0.978 -0.390 -0.001 1.00 0.00 H new ATOM 0 HA ALA A 15 2.908 1.719 -0.332 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.534 1.994 2.096 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.998 1.900 1.201 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.584 0.489 2.114 1.00 0.00 H new ATOM 255 N ALA A 16 3.800 -1.167 0.915 1.00 0.00 N ATOM 256 CA ALA A 16 4.945 -1.976 1.312 1.00 0.00 C ATOM 257 C ALA A 16 5.891 -2.219 0.139 1.00 0.00 C ATOM 258 O ALA A 16 7.068 -2.519 0.333 1.00 0.00 O ATOM 259 CB ALA A 16 4.477 -3.301 1.894 1.00 0.00 C ATOM 0 H ALA A 16 2.926 -1.686 0.834 1.00 0.00 H new ATOM 0 HA ALA A 16 5.494 -1.425 2.075 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.342 -3.896 2.187 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.853 -3.114 2.768 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.900 -3.844 1.145 1.00 0.00 H new ATOM 265 N GLY A 17 5.369 -2.092 -1.077 1.00 0.00 N ATOM 266 CA GLY A 17 6.185 -2.308 -2.257 1.00 0.00 C ATOM 267 C GLY A 17 6.767 -1.022 -2.811 1.00 0.00 C ATOM 268 O GLY A 17 7.970 -0.930 -3.052 1.00 0.00 O ATOM 0 H GLY A 17 4.398 -1.844 -1.266 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.997 -2.993 -2.012 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.583 -2.790 -3.027 1.00 0.00 H new ATOM 272 N ILE A 18 5.910 -0.029 -3.022 1.00 0.00 N ATOM 273 CA ILE A 18 6.344 1.253 -3.562 1.00 0.00 C ATOM 274 C ILE A 18 7.050 2.098 -2.508 1.00 0.00 C ATOM 275 O ILE A 18 8.078 2.717 -2.782 1.00 0.00 O ATOM 276 CB ILE A 18 5.159 2.053 -4.133 1.00 0.00 C ATOM 277 CG1 ILE A 18 4.320 1.171 -5.059 1.00 0.00 C ATOM 278 CG2 ILE A 18 5.661 3.284 -4.873 1.00 0.00 C ATOM 279 CD1 ILE A 18 3.133 1.889 -5.667 1.00 0.00 C ATOM 0 H ILE A 18 4.911 -0.088 -2.827 1.00 0.00 H new ATOM 0 HA ILE A 18 7.046 1.027 -4.365 1.00 0.00 H new ATOM 0 HB ILE A 18 4.528 2.382 -3.307 1.00 0.00 H new ATOM 0 HG12 ILE A 18 4.955 0.792 -5.860 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.964 0.306 -4.499 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.812 3.840 -5.271 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.220 3.919 -4.186 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.310 2.976 -5.693 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.584 1.203 -6.312 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.477 2.244 -4.873 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.483 2.738 -6.255 1.00 0.00 H new ATOM 291 N ASN A 19 6.488 2.128 -1.306 1.00 0.00 N ATOM 292 CA ASN A 19 7.064 2.908 -0.215 1.00 0.00 C ATOM 293 C ASN A 19 7.483 2.012 0.946 1.00 0.00 C ATOM 294 O ASN A 19 6.862 2.021 2.009 1.00 0.00 O ATOM 295 CB ASN A 19 6.060 3.957 0.270 1.00 0.00 C ATOM 296 CG ASN A 19 6.728 5.271 0.627 1.00 0.00 C ATOM 297 OD1 ASN A 19 6.692 6.230 -0.145 1.00 0.00 O ATOM 298 ND2 ASN A 19 7.342 5.323 1.804 1.00 0.00 N ATOM 0 H ASN A 19 5.636 1.623 -1.061 1.00 0.00 H new ATOM 0 HA ASN A 19 7.954 3.409 -0.594 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.315 4.130 -0.507 1.00 0.00 H new ATOM 0 HB3 ASN A 19 5.529 3.573 1.141 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.808 6.181 2.099 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.348 4.505 2.413 1.00 0.00 H new ATOM 305 N LEU A 20 8.548 1.244 0.739 1.00 0.00 N ATOM 306 CA LEU A 20 9.060 0.345 1.769 1.00 0.00 C ATOM 307 C LEU A 20 10.221 -0.488 1.234 1.00 0.00 C ATOM 308 O LEU A 20 11.220 -0.696 1.924 1.00 0.00 O ATOM 309 CB LEU A 20 7.949 -0.575 2.285 1.00 0.00 C ATOM 310 CG LEU A 20 7.737 -0.548 3.801 1.00 0.00 C ATOM 311 CD1 LEU A 20 6.583 0.373 4.163 1.00 0.00 C ATOM 312 CD2 LEU A 20 7.486 -1.952 4.330 1.00 0.00 C ATOM 0 H LEU A 20 9.075 1.226 -0.134 1.00 0.00 H new ATOM 0 HA LEU A 20 9.422 0.955 2.596 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.014 -0.299 1.798 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.176 -1.598 1.983 1.00 0.00 H new ATOM 0 HG LEU A 20 8.643 -0.162 4.267 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.448 0.379 5.245 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.803 1.384 3.819 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.670 0.018 3.685 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.338 -1.913 5.409 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.596 -2.366 3.856 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.344 -2.585 4.104 1.00 0.00 H new ATOM 324 N TYR A 21 10.082 -0.964 0.001 1.00 0.00 N ATOM 325 CA TYR A 21 11.119 -1.773 -0.628 1.00 0.00 C ATOM 326 C TYR A 21 12.451 -1.033 -0.655 1.00 0.00 C ATOM 327 O TYR A 21 13.439 -1.493 -0.083 1.00 0.00 O ATOM 328 CB TYR A 21 10.705 -2.151 -2.048 1.00 0.00 C ATOM 329 CG TYR A 21 11.153 -3.534 -2.463 1.00 0.00 C ATOM 330 CD1 TYR A 21 10.496 -4.667 -1.999 1.00 0.00 C ATOM 331 CD2 TYR A 21 12.233 -3.705 -3.319 1.00 0.00 C ATOM 332 CE1 TYR A 21 10.904 -5.932 -2.378 1.00 0.00 C ATOM 333 CE2 TYR A 21 12.647 -4.966 -3.702 1.00 0.00 C ATOM 334 CZ TYR A 21 11.979 -6.077 -3.229 1.00 0.00 C ATOM 335 OH TYR A 21 12.387 -7.334 -3.608 1.00 0.00 O ATOM 0 H TYR A 21 9.261 -0.803 -0.582 1.00 0.00 H new ATOM 0 HA TYR A 21 11.243 -2.680 -0.037 1.00 0.00 H new ATOM 0 HB2 TYR A 21 9.620 -2.091 -2.129 1.00 0.00 H new ATOM 0 HB3 TYR A 21 11.118 -1.421 -2.744 1.00 0.00 H new ATOM 0 HD1 TYR A 21 9.654 -4.558 -1.332 1.00 0.00 H new ATOM 0 HD2 TYR A 21 12.758 -2.838 -3.691 1.00 0.00 H new ATOM 0 HE1 TYR A 21 10.383 -6.803 -2.009 1.00 0.00 H new ATOM 0 HE2 TYR A 21 13.489 -5.082 -4.368 1.00 0.00 H new ATOM 0 HH TYR A 21 13.156 -7.260 -4.210 1.00 0.00 H new ATOM 345 N LYS A 22 12.471 0.116 -1.324 1.00 0.00 N ATOM 346 CA LYS A 22 13.685 0.919 -1.425 1.00 0.00 C ATOM 347 C LYS A 22 14.200 1.311 -0.043 1.00 0.00 C ATOM 348 O LYS A 22 15.398 1.529 0.144 1.00 0.00 O ATOM 349 CB LYS A 22 13.420 2.175 -2.257 1.00 0.00 C ATOM 350 CG LYS A 22 14.685 2.856 -2.753 1.00 0.00 C ATOM 351 CD LYS A 22 15.431 1.987 -3.754 1.00 0.00 C ATOM 352 CE LYS A 22 15.908 2.796 -4.949 1.00 0.00 C ATOM 353 NZ LYS A 22 16.471 1.928 -6.020 1.00 0.00 N ATOM 0 H LYS A 22 11.662 0.511 -1.803 1.00 0.00 H new ATOM 0 HA LYS A 22 14.448 0.316 -1.917 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.801 1.909 -3.114 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.847 2.883 -1.658 1.00 0.00 H new ATOM 0 HG2 LYS A 22 14.429 3.809 -3.217 1.00 0.00 H new ATOM 0 HG3 LYS A 22 15.335 3.078 -1.907 1.00 0.00 H new ATOM 0 HD2 LYS A 22 16.286 1.520 -3.265 1.00 0.00 H new ATOM 0 HD3 LYS A 22 14.780 1.182 -4.095 1.00 0.00 H new ATOM 0 HE2 LYS A 22 15.076 3.374 -5.351 1.00 0.00 H new ATOM 0 HE3 LYS A 22 16.665 3.510 -4.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 16.785 2.519 -6.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 17.281 1.395 -5.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 15.741 1.264 -6.348 1.00 0.00 H new ATOM 367 N ALA A 23 13.291 1.397 0.924 1.00 0.00 N ATOM 368 CA ALA A 23 13.657 1.763 2.286 1.00 0.00 C ATOM 369 C ALA A 23 14.415 0.636 2.975 1.00 0.00 C ATOM 370 O ALA A 23 15.448 0.862 3.605 1.00 0.00 O ATOM 371 CB ALA A 23 12.416 2.132 3.085 1.00 0.00 C ATOM 0 H ALA A 23 12.296 1.218 0.788 1.00 0.00 H new ATOM 0 HA ALA A 23 14.316 2.630 2.236 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.704 2.403 4.101 1.00 0.00 H new ATOM 0 HB2 ALA A 23 11.917 2.977 2.612 1.00 0.00 H new ATOM 0 HB3 ALA A 23 11.737 1.280 3.116 1.00 0.00 H new ATOM 377 N ILE A 24 13.891 -0.577 2.855 1.00 0.00 N ATOM 378 CA ILE A 24 14.509 -1.744 3.466 1.00 0.00 C ATOM 379 C ILE A 24 15.591 -2.344 2.578 1.00 0.00 C ATOM 380 O ILE A 24 16.181 -3.375 2.902 1.00 0.00 O ATOM 381 CB ILE A 24 13.467 -2.829 3.777 1.00 0.00 C ATOM 382 CG1 ILE A 24 12.273 -2.229 4.519 1.00 0.00 C ATOM 383 CG2 ILE A 24 14.094 -3.955 4.587 1.00 0.00 C ATOM 384 CD1 ILE A 24 11.152 -3.216 4.759 1.00 0.00 C ATOM 0 H ILE A 24 13.035 -0.778 2.337 1.00 0.00 H new ATOM 0 HA ILE A 24 14.964 -1.398 4.394 1.00 0.00 H new ATOM 0 HB ILE A 24 13.110 -3.244 2.835 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.612 -1.836 5.478 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.887 -1.385 3.947 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.341 -4.714 4.798 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.910 -4.401 4.019 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.480 -3.557 5.525 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.339 -2.721 5.290 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.786 -3.591 3.803 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.522 -4.049 5.357 1.00 0.00 H new ATOM 396 N ARG A 25 15.839 -1.690 1.463 1.00 0.00 N ATOM 397 CA ARG A 25 16.841 -2.139 0.510 1.00 0.00 C ATOM 398 C ARG A 25 18.065 -1.234 0.512 1.00 0.00 C ATOM 399 O ARG A 25 18.987 -1.408 -0.283 1.00 0.00 O ATOM 400 CB ARG A 25 16.246 -2.189 -0.891 1.00 0.00 C ATOM 401 CG ARG A 25 17.049 -3.034 -1.866 1.00 0.00 C ATOM 402 CD ARG A 25 17.749 -2.176 -2.908 1.00 0.00 C ATOM 403 NE ARG A 25 18.136 -2.952 -4.083 1.00 0.00 N ATOM 404 CZ ARG A 25 19.068 -2.569 -4.953 1.00 0.00 C ATOM 405 NH1 ARG A 25 19.708 -1.417 -4.784 1.00 0.00 N ATOM 406 NH2 ARG A 25 19.361 -3.336 -5.993 1.00 0.00 N ATOM 0 H ARG A 25 15.355 -0.835 1.189 1.00 0.00 H new ATOM 0 HA ARG A 25 17.157 -3.137 0.812 1.00 0.00 H new ATOM 0 HB2 ARG A 25 15.232 -2.584 -0.832 1.00 0.00 H new ATOM 0 HB3 ARG A 25 16.170 -1.174 -1.281 1.00 0.00 H new ATOM 0 HG2 ARG A 25 17.789 -3.618 -1.318 1.00 0.00 H new ATOM 0 HG3 ARG A 25 16.388 -3.744 -2.363 1.00 0.00 H new ATOM 0 HD2 ARG A 25 17.089 -1.363 -3.211 1.00 0.00 H new ATOM 0 HD3 ARG A 25 18.635 -1.720 -2.467 1.00 0.00 H new ATOM 0 HE ARG A 25 17.664 -3.841 -4.247 1.00 0.00 H new ATOM 0 HH11 ARG A 25 19.486 -0.823 -3.985 1.00 0.00 H new ATOM 0 HH12 ARG A 25 20.421 -1.127 -5.453 1.00 0.00 H new ATOM 0 HH21 ARG A 25 18.872 -4.221 -6.128 1.00 0.00 H new ATOM 0 HH22 ARG A 25 20.075 -3.041 -6.659 1.00 0.00 H new ATOM 420 N ARG A 26 18.060 -0.276 1.415 1.00 0.00 N ATOM 421 CA ARG A 26 19.158 0.668 1.545 1.00 0.00 C ATOM 422 C ARG A 26 19.321 1.114 2.997 1.00 0.00 C ATOM 423 O ARG A 26 19.618 2.276 3.271 1.00 0.00 O ATOM 424 CB ARG A 26 18.928 1.881 0.639 1.00 0.00 C ATOM 425 CG ARG A 26 20.048 2.114 -0.363 1.00 0.00 C ATOM 426 CD ARG A 26 19.707 1.536 -1.729 1.00 0.00 C ATOM 427 NE ARG A 26 20.654 0.504 -2.140 1.00 0.00 N ATOM 428 CZ ARG A 26 21.860 0.762 -2.643 1.00 0.00 C ATOM 429 NH1 ARG A 26 22.268 2.015 -2.799 1.00 0.00 N ATOM 430 NH2 ARG A 26 22.660 -0.237 -2.991 1.00 0.00 N ATOM 0 H ARG A 26 17.300 -0.127 2.079 1.00 0.00 H new ATOM 0 HA ARG A 26 20.076 0.168 1.235 1.00 0.00 H new ATOM 0 HB2 ARG A 26 17.991 1.748 0.099 1.00 0.00 H new ATOM 0 HB3 ARG A 26 18.815 2.771 1.259 1.00 0.00 H new ATOM 0 HG2 ARG A 26 20.237 3.183 -0.457 1.00 0.00 H new ATOM 0 HG3 ARG A 26 20.967 1.659 0.006 1.00 0.00 H new ATOM 0 HD2 ARG A 26 18.702 1.116 -1.704 1.00 0.00 H new ATOM 0 HD3 ARG A 26 19.699 2.336 -2.469 1.00 0.00 H new ATOM 0 HE ARG A 26 20.376 -0.472 -2.036 1.00 0.00 H new ATOM 0 HH11 ARG A 26 21.657 2.787 -2.533 1.00 0.00 H new ATOM 0 HH12 ARG A 26 23.193 2.206 -3.185 1.00 0.00 H new ATOM 0 HH21 ARG A 26 22.352 -1.202 -2.873 1.00 0.00 H new ATOM 0 HH22 ARG A 26 23.584 -0.040 -3.376 1.00 0.00 H new ATOM 444 N LYS A 27 19.125 0.178 3.919 1.00 0.00 N ATOM 445 CA LYS A 27 19.250 0.471 5.343 1.00 0.00 C ATOM 446 C LYS A 27 20.667 0.919 5.684 1.00 0.00 C ATOM 447 O LYS A 27 21.608 0.129 5.452 1.00 0.00 O ATOM 448 CB LYS A 27 18.878 -0.761 6.170 1.00 0.00 C ATOM 449 CG LYS A 27 18.386 -0.427 7.570 1.00 0.00 C ATOM 450 CD LYS A 27 19.499 0.153 8.426 1.00 0.00 C ATOM 451 CE LYS A 27 19.414 -0.342 9.860 1.00 0.00 C ATOM 452 NZ LYS A 27 18.658 0.601 10.730 1.00 0.00 N ATOM 453 OXT LYS A 27 20.825 2.052 6.181 1.00 0.00 O ATOM 0 H LYS A 27 18.879 -0.789 3.707 1.00 0.00 H new ATOM 0 HA LYS A 27 18.565 1.284 5.584 1.00 0.00 H new ATOM 0 HB2 LYS A 27 18.104 -1.320 5.645 1.00 0.00 H new ATOM 0 HB3 LYS A 27 19.747 -1.414 6.245 1.00 0.00 H new ATOM 0 HG2 LYS A 27 17.564 0.286 7.508 1.00 0.00 H new ATOM 0 HG3 LYS A 27 17.993 -1.327 8.043 1.00 0.00 H new ATOM 0 HD2 LYS A 27 20.465 -0.120 8.002 1.00 0.00 H new ATOM 0 HD3 LYS A 27 19.441 1.241 8.412 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.931 -1.319 9.879 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.420 -0.476 10.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.623 0.227 11.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 19.132 1.527 10.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 17.690 0.709 10.366 1.00 0.00 H new TER 467 LYS A 27