USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 352 hydrogens (3 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 32 HIS : no HD1:sc= 0 X(o=-0.058,f=-0.065) USER MOD Set 1.2: B 50 TYR OH : rot -30:sc= -0.0584 USER MOD Single : A 19 MET CE :methyl -152:sc= -5.8! (180deg=-6.41!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 80:sc= -1.31 USER MOD Single : A 23 SER OG : rot 180:sc= -0.513 USER MOD Single : A 24 SER OG : rot 180:sc= -0.0583 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 TYR OH : rot -16:sc= -5.23! USER MOD Single : A 31 ASN : amide:sc= -1.92 K(o=-1.9,f=-20!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.502 USER MOD Single : A 37 THR OG1 : rot -99:sc= 0.275 USER MOD Single : A 38 THR OG1 : rot 144:sc= 0.00245 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 4.008 -14.380 15.838 1.00 0.00 N ATOM 2 CA PHE A 5 3.554 -13.716 14.581 1.00 0.00 C ATOM 3 C PHE A 5 3.175 -12.259 14.860 1.00 0.00 C ATOM 4 O PHE A 5 3.287 -11.780 15.971 1.00 0.00 O ATOM 5 CB PHE A 5 2.328 -14.513 14.134 1.00 0.00 C ATOM 6 CG PHE A 5 2.708 -15.962 13.954 1.00 0.00 C ATOM 7 CD1 PHE A 5 3.618 -16.328 12.954 1.00 0.00 C ATOM 8 CD2 PHE A 5 2.152 -16.942 14.786 1.00 0.00 C ATOM 9 CE1 PHE A 5 3.971 -17.674 12.788 1.00 0.00 C ATOM 10 CE2 PHE A 5 2.505 -18.286 14.620 1.00 0.00 C ATOM 11 CZ PHE A 5 3.415 -18.652 13.620 1.00 0.00 C ATOM 0 HA PHE A 5 4.331 -13.701 13.817 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.533 -14.424 14.875 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.939 -14.109 13.199 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.047 -15.574 12.311 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.450 -16.660 15.557 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.673 -17.957 12.017 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.076 -19.041 15.263 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.687 -19.689 13.491 1.00 0.00 H new ATOM 21 N GLU A 6 2.726 -11.551 13.860 1.00 0.00 N ATOM 22 CA GLU A 6 2.340 -10.126 14.069 1.00 0.00 C ATOM 23 C GLU A 6 0.835 -9.947 13.855 1.00 0.00 C ATOM 24 O GLU A 6 0.129 -9.459 14.714 1.00 0.00 O ATOM 25 CB GLU A 6 3.128 -9.345 13.016 1.00 0.00 C ATOM 26 CG GLU A 6 4.463 -8.891 13.612 1.00 0.00 C ATOM 27 CD GLU A 6 5.588 -9.171 12.613 1.00 0.00 C ATOM 28 OE1 GLU A 6 6.071 -10.291 12.593 1.00 0.00 O ATOM 29 OE2 GLU A 6 5.946 -8.260 11.884 1.00 0.00 O ATOM 0 H GLU A 6 2.610 -11.897 12.908 1.00 0.00 H new ATOM 0 HA GLU A 6 2.559 -9.783 15.080 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.302 -9.969 12.139 1.00 0.00 H new ATOM 0 HB3 GLU A 6 2.553 -8.481 12.683 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.426 -7.827 13.846 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.654 -9.417 14.548 1.00 0.00 H new ATOM 36 N ILE A 7 0.340 -10.340 12.713 1.00 0.00 N ATOM 37 CA ILE A 7 -1.119 -10.192 12.443 1.00 0.00 C ATOM 38 C ILE A 7 -1.762 -11.570 12.236 1.00 0.00 C ATOM 39 O ILE A 7 -1.151 -12.454 11.667 1.00 0.00 O ATOM 40 CB ILE A 7 -1.202 -9.362 11.161 1.00 0.00 C ATOM 41 CG1 ILE A 7 -0.465 -8.036 11.365 1.00 0.00 C ATOM 42 CG2 ILE A 7 -2.667 -9.084 10.825 1.00 0.00 C ATOM 43 CD1 ILE A 7 -0.428 -7.266 10.045 1.00 0.00 C ATOM 0 H ILE A 7 0.882 -10.757 11.956 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.647 -9.717 13.270 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.741 -9.913 10.341 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.966 -7.443 12.130 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.549 -8.222 11.719 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.725 -8.492 9.911 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.192 -10.028 10.680 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.130 -8.533 11.644 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.097 -6.322 10.189 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.092 -7.859 9.292 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.446 -7.068 9.711 1.00 0.00 H new ATOM 55 N PRO A 8 -2.980 -11.713 12.704 1.00 0.00 N ATOM 56 CA PRO A 8 -3.695 -13.004 12.556 1.00 0.00 C ATOM 57 C PRO A 8 -4.090 -13.242 11.092 1.00 0.00 C ATOM 58 O PRO A 8 -3.363 -13.868 10.343 1.00 0.00 O ATOM 59 CB PRO A 8 -4.922 -12.842 13.452 1.00 0.00 C ATOM 60 CG PRO A 8 -5.142 -11.364 13.548 1.00 0.00 C ATOM 61 CD PRO A 8 -3.794 -10.707 13.403 1.00 0.00 C ATOM 0 HA PRO A 8 -3.089 -13.865 12.837 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.791 -13.343 13.025 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.753 -13.280 14.436 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.823 -11.024 12.767 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.597 -11.103 14.503 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.861 -9.781 12.832 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.368 -10.453 14.373 1.00 0.00 H new ATOM 69 N ASP A 9 -5.225 -12.751 10.670 1.00 0.00 N ATOM 70 CA ASP A 9 -5.643 -12.960 9.253 1.00 0.00 C ATOM 71 C ASP A 9 -4.534 -12.505 8.301 1.00 0.00 C ATOM 72 O ASP A 9 -4.325 -13.085 7.254 1.00 0.00 O ATOM 73 CB ASP A 9 -6.890 -12.091 9.078 1.00 0.00 C ATOM 74 CG ASP A 9 -8.127 -12.987 8.990 1.00 0.00 C ATOM 75 OD1 ASP A 9 -8.379 -13.513 7.918 1.00 0.00 O ATOM 76 OD2 ASP A 9 -8.803 -13.130 9.995 1.00 0.00 O ATOM 0 H ASP A 9 -5.878 -12.216 11.243 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.841 -14.009 9.030 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.986 -11.401 9.916 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.801 -11.486 8.176 1.00 0.00 H new ATOM 81 N ASP A 10 -3.820 -11.472 8.657 1.00 0.00 N ATOM 82 CA ASP A 10 -2.723 -10.982 7.776 1.00 0.00 C ATOM 83 C ASP A 10 -3.247 -10.745 6.356 1.00 0.00 C ATOM 84 O ASP A 10 -2.808 -11.368 5.410 1.00 0.00 O ATOM 85 CB ASP A 10 -1.680 -12.100 7.785 1.00 0.00 C ATOM 86 CG ASP A 10 -0.543 -11.748 6.824 1.00 0.00 C ATOM 87 OD1 ASP A 10 0.327 -10.988 7.221 1.00 0.00 O ATOM 88 OD2 ASP A 10 -0.559 -12.244 5.710 1.00 0.00 O ATOM 0 H ASP A 10 -3.950 -10.946 9.521 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.308 -10.035 8.121 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.288 -12.238 8.793 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.140 -13.043 7.490 1.00 0.00 H new ATOM 93 N VAL A 11 -4.182 -9.850 6.200 1.00 0.00 N ATOM 94 CA VAL A 11 -4.733 -9.574 4.842 1.00 0.00 C ATOM 95 C VAL A 11 -3.957 -8.426 4.179 1.00 0.00 C ATOM 96 O VAL A 11 -3.565 -7.487 4.843 1.00 0.00 O ATOM 97 CB VAL A 11 -6.189 -9.171 5.077 1.00 0.00 C ATOM 98 CG1 VAL A 11 -6.884 -8.965 3.732 1.00 0.00 C ATOM 99 CG2 VAL A 11 -6.904 -10.276 5.858 1.00 0.00 C ATOM 0 H VAL A 11 -4.589 -9.297 6.954 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.652 -10.437 4.181 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.222 -8.243 5.648 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.922 -8.678 3.899 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.375 -8.178 3.176 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.852 -9.892 3.160 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.942 -9.989 6.026 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.872 -11.204 5.287 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.408 -10.422 6.818 1.00 0.00 H new ATOM 109 N PRO A 12 -3.759 -8.535 2.887 1.00 0.00 N ATOM 110 CA PRO A 12 -3.021 -7.483 2.144 1.00 0.00 C ATOM 111 C PRO A 12 -3.886 -6.226 2.016 1.00 0.00 C ATOM 112 O PRO A 12 -4.819 -6.024 2.768 1.00 0.00 O ATOM 113 CB PRO A 12 -2.768 -8.118 0.779 1.00 0.00 C ATOM 114 CG PRO A 12 -3.853 -9.132 0.624 1.00 0.00 C ATOM 115 CD PRO A 12 -4.192 -9.629 2.004 1.00 0.00 C ATOM 0 HA PRO A 12 -2.099 -7.171 2.635 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.805 -7.374 -0.017 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.783 -8.583 0.735 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.728 -8.690 0.147 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.525 -9.954 -0.012 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.259 -9.828 2.107 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.671 -10.559 2.234 1.00 0.00 H new ATOM 123 N LEU A 13 -3.588 -5.379 1.069 1.00 0.00 N ATOM 124 CA LEU A 13 -4.399 -4.138 0.897 1.00 0.00 C ATOM 125 C LEU A 13 -5.840 -4.502 0.510 1.00 0.00 C ATOM 126 O LEU A 13 -6.053 -5.397 -0.285 1.00 0.00 O ATOM 127 CB LEU A 13 -3.710 -3.372 -0.235 1.00 0.00 C ATOM 128 CG LEU A 13 -2.240 -3.142 0.125 1.00 0.00 C ATOM 129 CD1 LEU A 13 -1.352 -4.037 -0.742 1.00 0.00 C ATOM 130 CD2 LEU A 13 -1.875 -1.676 -0.122 1.00 0.00 C ATOM 0 H LEU A 13 -2.820 -5.491 0.408 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.457 -3.546 1.810 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.784 -3.934 -1.166 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.209 -2.417 -0.399 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.086 -3.385 1.176 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.306 -3.871 -0.484 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.608 -5.082 -0.567 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.509 -3.796 -1.793 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.828 -1.513 0.135 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.033 -1.434 -1.173 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.504 -1.035 0.496 1.00 0.00 H new ATOM 142 N PRO A 14 -6.789 -3.799 1.083 1.00 0.00 N ATOM 143 CA PRO A 14 -8.217 -4.073 0.782 1.00 0.00 C ATOM 144 C PRO A 14 -8.578 -3.573 -0.621 1.00 0.00 C ATOM 145 O PRO A 14 -7.719 -3.333 -1.445 1.00 0.00 O ATOM 146 CB PRO A 14 -8.969 -3.290 1.853 1.00 0.00 C ATOM 147 CG PRO A 14 -8.036 -2.195 2.265 1.00 0.00 C ATOM 148 CD PRO A 14 -6.632 -2.702 2.050 1.00 0.00 C ATOM 0 HA PRO A 14 -8.459 -5.136 0.793 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.903 -2.886 1.463 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.227 -3.927 2.699 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.215 -1.295 1.676 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.193 -1.928 3.310 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.981 -1.919 1.662 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.188 -3.053 2.982 1.00 0.00 H new ATOM 156 N ALA A 15 -9.845 -3.421 -0.900 1.00 0.00 N ATOM 157 CA ALA A 15 -10.260 -2.944 -2.251 1.00 0.00 C ATOM 158 C ALA A 15 -9.974 -1.447 -2.404 1.00 0.00 C ATOM 159 O ALA A 15 -9.589 -0.779 -1.465 1.00 0.00 O ATOM 160 CB ALA A 15 -11.765 -3.210 -2.318 1.00 0.00 C ATOM 0 H ALA A 15 -10.610 -3.606 -0.251 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.717 -3.450 -3.049 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.149 -2.886 -3.285 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.952 -4.277 -2.193 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.268 -2.658 -1.524 1.00 0.00 H new ATOM 166 N GLY A 16 -10.160 -0.916 -3.582 1.00 0.00 N ATOM 167 CA GLY A 16 -9.899 0.535 -3.802 1.00 0.00 C ATOM 168 C GLY A 16 -8.413 0.839 -3.572 1.00 0.00 C ATOM 169 O GLY A 16 -8.023 1.981 -3.428 1.00 0.00 O ATOM 0 H GLY A 16 -10.483 -1.427 -4.404 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.184 0.815 -4.816 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.510 1.130 -3.124 1.00 0.00 H new ATOM 173 N TRP A 17 -7.582 -0.167 -3.532 1.00 0.00 N ATOM 174 CA TRP A 17 -6.128 0.075 -3.305 1.00 0.00 C ATOM 175 C TRP A 17 -5.326 -0.233 -4.569 1.00 0.00 C ATOM 176 O TRP A 17 -5.657 -1.128 -5.321 1.00 0.00 O ATOM 177 CB TRP A 17 -5.752 -0.893 -2.190 1.00 0.00 C ATOM 178 CG TRP A 17 -5.822 -0.181 -0.884 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.877 -0.202 -0.040 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.817 0.664 -0.268 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.577 0.575 1.064 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.314 1.131 0.970 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.532 1.062 -0.662 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.556 1.968 1.789 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.769 1.902 0.157 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.278 2.355 1.379 1.00 0.00 C ATOM 0 H TRP A 17 -7.847 -1.145 -3.647 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.917 1.113 -3.048 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.429 -1.747 -2.189 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.747 -1.282 -2.353 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.801 -0.737 -0.201 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.209 0.720 1.851 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.128 0.718 -1.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -4.954 2.314 2.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.780 2.203 -0.156 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.683 3.004 2.005 1.00 0.00 H new ATOM 197 N GLU A 18 -4.270 0.498 -4.813 1.00 0.00 N ATOM 198 CA GLU A 18 -3.459 0.231 -6.035 1.00 0.00 C ATOM 199 C GLU A 18 -1.961 0.244 -5.723 1.00 0.00 C ATOM 200 O GLU A 18 -1.331 1.287 -5.729 1.00 0.00 O ATOM 201 CB GLU A 18 -3.791 1.370 -6.998 1.00 0.00 C ATOM 202 CG GLU A 18 -4.637 0.835 -8.154 1.00 0.00 C ATOM 203 CD GLU A 18 -6.120 1.042 -7.842 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.559 0.571 -6.805 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.792 1.670 -8.644 1.00 0.00 O ATOM 0 H GLU A 18 -3.937 1.261 -4.224 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.688 -0.751 -6.449 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.331 2.158 -6.473 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.873 1.815 -7.382 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.374 1.349 -9.079 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.432 -0.224 -8.309 1.00 0.00 H new ATOM 212 N MET A 19 -1.370 -0.900 -5.482 1.00 0.00 N ATOM 213 CA MET A 19 0.091 -0.914 -5.219 1.00 0.00 C ATOM 214 C MET A 19 0.810 -0.498 -6.495 1.00 0.00 C ATOM 215 O MET A 19 0.604 -1.063 -7.550 1.00 0.00 O ATOM 216 CB MET A 19 0.462 -2.350 -4.849 1.00 0.00 C ATOM 217 CG MET A 19 0.027 -3.318 -5.957 1.00 0.00 C ATOM 218 SD MET A 19 -0.451 -4.905 -5.226 1.00 0.00 S ATOM 219 CE MET A 19 -1.763 -4.282 -4.145 1.00 0.00 C ATOM 0 H MET A 19 -1.832 -1.809 -5.457 1.00 0.00 H new ATOM 0 HA MET A 19 0.371 -0.232 -4.416 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.538 -2.426 -4.693 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.016 -2.625 -3.909 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.810 -2.896 -6.514 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.841 -3.464 -6.667 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.859 -4.934 -3.277 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.515 -3.273 -3.815 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.706 -4.263 -4.691 1.00 0.00 H new ATOM 229 N ALA A 20 1.637 0.492 -6.410 1.00 0.00 N ATOM 230 CA ALA A 20 2.359 0.962 -7.618 1.00 0.00 C ATOM 231 C ALA A 20 3.656 1.634 -7.162 1.00 0.00 C ATOM 232 O ALA A 20 4.196 1.273 -6.134 1.00 0.00 O ATOM 233 CB ALA A 20 1.378 1.937 -8.280 1.00 0.00 C ATOM 0 H ALA A 20 1.848 1.002 -5.552 1.00 0.00 H new ATOM 0 HA ALA A 20 2.647 0.180 -8.320 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.824 2.341 -9.189 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.456 1.412 -8.531 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.155 2.752 -7.592 1.00 0.00 H new ATOM 239 N LYS A 21 4.178 2.590 -7.882 1.00 0.00 N ATOM 240 CA LYS A 21 5.444 3.223 -7.417 1.00 0.00 C ATOM 241 C LYS A 21 5.326 4.741 -7.364 1.00 0.00 C ATOM 242 O LYS A 21 4.471 5.336 -7.989 1.00 0.00 O ATOM 243 CB LYS A 21 6.507 2.786 -8.429 1.00 0.00 C ATOM 244 CG LYS A 21 7.842 3.459 -8.100 1.00 0.00 C ATOM 245 CD LYS A 21 8.874 3.086 -9.167 1.00 0.00 C ATOM 246 CE LYS A 21 8.516 3.774 -10.486 1.00 0.00 C ATOM 247 NZ LYS A 21 9.762 3.709 -11.299 1.00 0.00 N ATOM 0 H LYS A 21 3.793 2.954 -8.754 1.00 0.00 H new ATOM 0 HA LYS A 21 5.696 2.914 -6.403 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.620 1.702 -8.407 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.193 3.053 -9.438 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.717 4.541 -8.061 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.189 3.143 -7.116 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.871 3.389 -8.846 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.897 2.005 -9.303 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.691 3.267 -10.986 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.204 4.805 -10.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.599 4.161 -12.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.528 4.206 -10.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.031 2.715 -11.444 1.00 0.00 H new ATOM 261 N THR A 22 6.183 5.368 -6.605 1.00 0.00 N ATOM 262 CA THR A 22 6.121 6.857 -6.496 1.00 0.00 C ATOM 263 C THR A 22 7.463 7.494 -6.868 1.00 0.00 C ATOM 264 O THR A 22 8.414 6.823 -7.215 1.00 0.00 O ATOM 265 CB THR A 22 5.744 7.176 -5.036 1.00 0.00 C ATOM 266 OG1 THR A 22 6.095 8.522 -4.751 1.00 0.00 O ATOM 267 CG2 THR A 22 6.471 6.248 -4.047 1.00 0.00 C ATOM 0 H THR A 22 6.919 4.920 -6.059 1.00 0.00 H new ATOM 0 HA THR A 22 5.384 7.266 -7.187 1.00 0.00 H new ATOM 0 HB THR A 22 4.671 7.023 -4.920 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.408 9.122 -5.109 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.180 6.503 -3.028 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.200 5.213 -4.253 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.548 6.370 -4.158 1.00 0.00 H new ATOM 275 N SER A 23 7.529 8.799 -6.810 1.00 0.00 N ATOM 276 CA SER A 23 8.790 9.519 -7.174 1.00 0.00 C ATOM 277 C SER A 23 10.013 8.859 -6.532 1.00 0.00 C ATOM 278 O SER A 23 11.019 8.637 -7.177 1.00 0.00 O ATOM 279 CB SER A 23 8.602 10.934 -6.626 1.00 0.00 C ATOM 280 OG SER A 23 8.888 10.946 -5.236 1.00 0.00 O ATOM 0 H SER A 23 6.758 9.403 -6.524 1.00 0.00 H new ATOM 0 HA SER A 23 8.965 9.505 -8.250 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.260 11.628 -7.149 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.580 11.270 -6.801 1.00 0.00 H new ATOM 0 HG SER A 23 8.769 11.853 -4.885 1.00 0.00 H new ATOM 286 N SER A 24 9.941 8.544 -5.268 1.00 0.00 N ATOM 287 CA SER A 24 11.108 7.903 -4.594 1.00 0.00 C ATOM 288 C SER A 24 11.564 6.668 -5.377 1.00 0.00 C ATOM 289 O SER A 24 12.694 6.236 -5.272 1.00 0.00 O ATOM 290 CB SER A 24 10.597 7.514 -3.205 1.00 0.00 C ATOM 291 OG SER A 24 11.288 6.361 -2.746 1.00 0.00 O ATOM 0 H SER A 24 9.128 8.702 -4.673 1.00 0.00 H new ATOM 0 HA SER A 24 11.970 8.568 -4.536 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.744 8.339 -2.508 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.526 7.317 -3.243 1.00 0.00 H new ATOM 0 HG SER A 24 10.959 6.115 -1.856 1.00 0.00 H new ATOM 297 N GLY A 25 10.692 6.101 -6.161 1.00 0.00 N ATOM 298 CA GLY A 25 11.072 4.897 -6.951 1.00 0.00 C ATOM 299 C GLY A 25 10.574 3.643 -6.232 1.00 0.00 C ATOM 300 O GLY A 25 10.346 2.616 -6.840 1.00 0.00 O ATOM 0 H GLY A 25 9.731 6.419 -6.289 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.641 4.953 -7.950 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.154 4.855 -7.073 1.00 0.00 H new ATOM 304 N GLN A 26 10.402 3.718 -4.943 1.00 0.00 N ATOM 305 CA GLN A 26 9.920 2.531 -4.183 1.00 0.00 C ATOM 306 C GLN A 26 8.448 2.261 -4.508 1.00 0.00 C ATOM 307 O GLN A 26 7.737 3.129 -5.002 1.00 0.00 O ATOM 308 CB GLN A 26 10.083 2.908 -2.711 1.00 0.00 C ATOM 309 CG GLN A 26 11.571 3.035 -2.380 1.00 0.00 C ATOM 310 CD GLN A 26 11.953 1.986 -1.335 1.00 0.00 C ATOM 311 OE1 GLN A 26 11.874 2.234 -0.149 1.00 0.00 O ATOM 312 NE2 GLN A 26 12.366 0.811 -1.728 1.00 0.00 N ATOM 0 H GLN A 26 10.575 4.552 -4.381 1.00 0.00 H new ATOM 0 HA GLN A 26 10.474 1.626 -4.434 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.572 3.849 -2.507 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.622 2.151 -2.077 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.168 2.899 -3.282 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.786 4.035 -2.003 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.433 0.601 -2.724 1.00 0.00 H new ATOM 0 HE22 GLN A 26 12.621 0.104 -1.039 1.00 0.00 H new ATOM 321 N ARG A 27 7.981 1.067 -4.237 1.00 0.00 N ATOM 322 CA ARG A 27 6.557 0.753 -4.531 1.00 0.00 C ATOM 323 C ARG A 27 5.659 1.320 -3.454 1.00 0.00 C ATOM 324 O ARG A 27 5.709 0.921 -2.308 1.00 0.00 O ATOM 325 CB ARG A 27 6.423 -0.771 -4.543 1.00 0.00 C ATOM 326 CG ARG A 27 6.201 -1.225 -5.983 1.00 0.00 C ATOM 327 CD ARG A 27 7.553 -1.448 -6.664 1.00 0.00 C ATOM 328 NE ARG A 27 7.257 -2.348 -7.818 1.00 0.00 N ATOM 329 CZ ARG A 27 7.015 -3.626 -7.632 1.00 0.00 C ATOM 330 NH1 ARG A 27 7.025 -4.147 -6.430 1.00 0.00 N ATOM 331 NH2 ARG A 27 6.759 -4.387 -8.660 1.00 0.00 N ATOM 0 H ARG A 27 8.522 0.305 -3.828 1.00 0.00 H new ATOM 0 HA ARG A 27 6.264 1.188 -5.487 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.321 -1.234 -4.134 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.589 -1.083 -3.914 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.618 -2.146 -5.999 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.627 -0.475 -6.527 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.987 -0.506 -6.999 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.269 -1.904 -5.981 1.00 0.00 H new ATOM 0 HE ARG A 27 7.242 -1.966 -8.763 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.223 -3.558 -5.621 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.835 -5.141 -6.303 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.748 -3.989 -9.599 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.570 -5.380 -8.525 1.00 0.00 H new ATOM 345 N TYR A 28 4.809 2.218 -3.824 1.00 0.00 N ATOM 346 CA TYR A 28 3.869 2.777 -2.825 1.00 0.00 C ATOM 347 C TYR A 28 2.492 2.212 -3.079 1.00 0.00 C ATOM 348 O TYR A 28 2.266 1.490 -4.030 1.00 0.00 O ATOM 349 CB TYR A 28 3.919 4.313 -2.951 1.00 0.00 C ATOM 350 CG TYR A 28 3.071 4.854 -4.098 1.00 0.00 C ATOM 351 CD1 TYR A 28 2.787 4.076 -5.229 1.00 0.00 C ATOM 352 CD2 TYR A 28 2.604 6.174 -4.033 1.00 0.00 C ATOM 353 CE1 TYR A 28 2.048 4.614 -6.284 1.00 0.00 C ATOM 354 CE2 TYR A 28 1.856 6.704 -5.085 1.00 0.00 C ATOM 355 CZ TYR A 28 1.581 5.927 -6.213 1.00 0.00 C ATOM 356 OH TYR A 28 0.862 6.461 -7.260 1.00 0.00 O ATOM 0 H TYR A 28 4.721 2.591 -4.769 1.00 0.00 H new ATOM 0 HA TYR A 28 4.139 2.507 -1.804 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.579 4.758 -2.016 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.953 4.625 -3.095 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.141 3.057 -5.284 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.823 6.782 -3.168 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.837 4.013 -7.156 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.489 7.718 -5.027 1.00 0.00 H new ATOM 0 HH TYR A 28 0.984 5.905 -8.058 1.00 0.00 H new ATOM 366 N PHE A 29 1.583 2.513 -2.225 1.00 0.00 N ATOM 367 CA PHE A 29 0.229 1.975 -2.393 1.00 0.00 C ATOM 368 C PHE A 29 -0.757 3.125 -2.456 1.00 0.00 C ATOM 369 O PHE A 29 -1.069 3.776 -1.472 1.00 0.00 O ATOM 370 CB PHE A 29 0.058 1.049 -1.194 1.00 0.00 C ATOM 371 CG PHE A 29 1.052 -0.081 -1.384 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.416 0.111 -1.103 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.618 -1.301 -1.899 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.330 -0.924 -1.334 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.534 -2.334 -2.134 1.00 0.00 C ATOM 376 CZ PHE A 29 2.889 -2.145 -1.852 1.00 0.00 C ATOM 0 H PHE A 29 1.719 3.113 -1.411 1.00 0.00 H new ATOM 0 HA PHE A 29 0.057 1.419 -3.315 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.248 1.581 -0.262 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.961 0.666 -1.141 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.759 1.056 -0.709 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.429 -1.450 -2.118 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.377 -0.779 -1.112 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.192 -3.277 -2.534 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.595 -2.942 -2.034 1.00 0.00 H new ATOM 386 N LEU A 30 -1.206 3.392 -3.648 1.00 0.00 N ATOM 387 CA LEU A 30 -2.147 4.512 -3.893 1.00 0.00 C ATOM 388 C LEU A 30 -3.547 4.126 -3.412 1.00 0.00 C ATOM 389 O LEU A 30 -4.203 3.268 -3.976 1.00 0.00 O ATOM 390 CB LEU A 30 -2.084 4.689 -5.418 1.00 0.00 C ATOM 391 CG LEU A 30 -2.100 6.166 -5.827 1.00 0.00 C ATOM 392 CD1 LEU A 30 -1.052 6.965 -5.050 1.00 0.00 C ATOM 393 CD2 LEU A 30 -1.777 6.259 -7.315 1.00 0.00 C ATOM 0 H LEU A 30 -0.952 2.865 -4.483 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.900 5.432 -3.364 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.179 4.217 -5.800 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.929 4.177 -5.877 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.085 6.579 -5.609 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.086 8.009 -5.361 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.261 6.897 -3.982 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.061 6.559 -5.252 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.784 7.304 -7.624 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.791 5.832 -7.501 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.525 5.707 -7.885 1.00 0.00 H new ATOM 405 N ASN A 31 -3.994 4.753 -2.359 1.00 0.00 N ATOM 406 CA ASN A 31 -5.340 4.443 -1.805 1.00 0.00 C ATOM 407 C ASN A 31 -6.401 5.298 -2.495 1.00 0.00 C ATOM 408 O ASN A 31 -6.497 6.491 -2.263 1.00 0.00 O ATOM 409 CB ASN A 31 -5.239 4.806 -0.323 1.00 0.00 C ATOM 410 CG ASN A 31 -6.555 4.486 0.378 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.610 4.550 -0.220 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.530 4.145 1.633 1.00 0.00 N ATOM 0 H ASN A 31 -3.478 5.474 -1.855 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.626 3.402 -1.955 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.424 4.251 0.142 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.006 5.865 -0.214 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.400 3.930 2.120 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.641 4.093 2.130 1.00 0.00 H new ATOM 419 N HIS A 32 -7.197 4.696 -3.341 1.00 0.00 N ATOM 420 CA HIS A 32 -8.259 5.465 -4.052 1.00 0.00 C ATOM 421 C HIS A 32 -9.498 5.631 -3.159 1.00 0.00 C ATOM 422 O HIS A 32 -10.455 6.279 -3.534 1.00 0.00 O ATOM 423 CB HIS A 32 -8.596 4.623 -5.283 1.00 0.00 C ATOM 424 CG HIS A 32 -8.354 5.433 -6.527 1.00 0.00 C ATOM 425 ND1 HIS A 32 -9.130 6.530 -6.858 1.00 0.00 N ATOM 426 CD2 HIS A 32 -7.424 5.314 -7.531 1.00 0.00 C ATOM 427 CE1 HIS A 32 -8.660 7.027 -8.017 1.00 0.00 C ATOM 428 NE2 HIS A 32 -7.619 6.322 -8.471 1.00 0.00 N ATOM 0 H HIS A 32 -7.156 3.703 -3.570 1.00 0.00 H new ATOM 0 HA HIS A 32 -7.929 6.469 -4.317 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.984 3.721 -5.299 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.637 4.301 -5.243 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.658 4.554 -7.583 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.073 7.890 -8.519 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -7.083 6.487 -9.323 1.00 0.00 H new ATOM 436 N ILE A 33 -9.484 5.069 -1.979 1.00 0.00 N ATOM 437 CA ILE A 33 -10.667 5.221 -1.071 1.00 0.00 C ATOM 438 C ILE A 33 -10.465 6.479 -0.242 1.00 0.00 C ATOM 439 O ILE A 33 -11.216 7.431 -0.327 1.00 0.00 O ATOM 440 CB ILE A 33 -10.722 3.990 -0.132 1.00 0.00 C ATOM 441 CG1 ILE A 33 -10.029 2.763 -0.763 1.00 0.00 C ATOM 442 CG2 ILE A 33 -12.193 3.667 0.153 1.00 0.00 C ATOM 443 CD1 ILE A 33 -10.338 1.493 0.042 1.00 0.00 C ATOM 0 H ILE A 33 -8.714 4.515 -1.604 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.593 5.292 -1.641 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.192 4.225 0.791 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.365 2.638 -1.792 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.952 2.925 -0.797 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.254 2.802 0.813 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.667 4.524 0.632 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -12.705 3.445 -0.783 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -9.840 0.640 -0.419 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.979 1.614 1.064 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.415 1.322 0.054 1.00 0.00 H new ATOM 455 N ASP A 34 -9.433 6.489 0.548 1.00 0.00 N ATOM 456 CA ASP A 34 -9.140 7.687 1.383 1.00 0.00 C ATOM 457 C ASP A 34 -8.184 8.628 0.637 1.00 0.00 C ATOM 458 O ASP A 34 -7.636 9.550 1.209 1.00 0.00 O ATOM 459 CB ASP A 34 -8.478 7.139 2.646 1.00 0.00 C ATOM 460 CG ASP A 34 -9.524 7.011 3.757 1.00 0.00 C ATOM 461 OD1 ASP A 34 -10.522 6.348 3.530 1.00 0.00 O ATOM 462 OD2 ASP A 34 -9.308 7.580 4.814 1.00 0.00 O ATOM 0 H ASP A 34 -8.775 5.717 0.654 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.037 8.261 1.613 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.029 6.167 2.441 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.673 7.802 2.964 1.00 0.00 H new ATOM 467 N GLN A 35 -7.975 8.402 -0.639 1.00 0.00 N ATOM 468 CA GLN A 35 -7.052 9.280 -1.419 1.00 0.00 C ATOM 469 C GLN A 35 -5.727 9.463 -0.675 1.00 0.00 C ATOM 470 O GLN A 35 -5.450 10.515 -0.135 1.00 0.00 O ATOM 471 CB GLN A 35 -7.783 10.617 -1.546 1.00 0.00 C ATOM 472 CG GLN A 35 -9.164 10.391 -2.165 1.00 0.00 C ATOM 473 CD GLN A 35 -9.649 11.688 -2.816 1.00 0.00 C ATOM 474 OE1 GLN A 35 -9.359 12.766 -2.338 1.00 0.00 O ATOM 475 NE2 GLN A 35 -10.382 11.627 -3.895 1.00 0.00 N ATOM 0 H GLN A 35 -8.405 7.646 -1.172 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.810 8.853 -2.392 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.885 11.082 -0.565 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.204 11.302 -2.165 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.116 9.595 -2.908 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.870 10.070 -1.399 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -10.625 10.721 -4.296 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.711 12.485 -4.337 1.00 0.00 H new ATOM 484 N THR A 36 -4.907 8.448 -0.641 1.00 0.00 N ATOM 485 CA THR A 36 -3.599 8.581 0.075 1.00 0.00 C ATOM 486 C THR A 36 -2.566 7.621 -0.517 1.00 0.00 C ATOM 487 O THR A 36 -2.855 6.860 -1.415 1.00 0.00 O ATOM 488 CB THR A 36 -3.883 8.216 1.538 1.00 0.00 C ATOM 489 OG1 THR A 36 -5.272 8.345 1.815 1.00 0.00 O ATOM 490 CG2 THR A 36 -3.092 9.147 2.458 1.00 0.00 C ATOM 0 H THR A 36 -5.080 7.540 -1.072 1.00 0.00 H new ATOM 0 HA THR A 36 -3.194 9.589 -0.018 1.00 0.00 H new ATOM 0 HB THR A 36 -3.581 7.183 1.711 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.442 8.108 2.751 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.293 8.888 3.498 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.026 9.038 2.257 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.392 10.179 2.276 1.00 0.00 H new ATOM 498 N THR A 37 -1.359 7.653 -0.015 1.00 0.00 N ATOM 499 CA THR A 37 -0.304 6.739 -0.548 1.00 0.00 C ATOM 500 C THR A 37 0.578 6.224 0.585 1.00 0.00 C ATOM 501 O THR A 37 1.277 6.979 1.230 1.00 0.00 O ATOM 502 CB THR A 37 0.547 7.583 -1.502 1.00 0.00 C ATOM 503 OG1 THR A 37 1.308 8.515 -0.749 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.345 8.331 -2.488 1.00 0.00 C ATOM 0 H THR A 37 -1.058 8.271 0.739 1.00 0.00 H new ATOM 0 HA THR A 37 -0.750 5.878 -1.046 1.00 0.00 H new ATOM 0 HB THR A 37 1.213 6.926 -2.061 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.864 9.388 -0.765 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.274 8.926 -3.159 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.925 7.615 -3.069 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.022 8.987 -1.941 1.00 0.00 H new ATOM 512 N THR A 38 0.582 4.943 0.811 1.00 0.00 N ATOM 513 CA THR A 38 1.460 4.393 1.884 1.00 0.00 C ATOM 514 C THR A 38 2.545 3.534 1.232 1.00 0.00 C ATOM 515 O THR A 38 2.337 2.973 0.179 1.00 0.00 O ATOM 516 CB THR A 38 0.549 3.555 2.789 1.00 0.00 C ATOM 517 OG1 THR A 38 1.289 3.107 3.915 1.00 0.00 O ATOM 518 CG2 THR A 38 0.013 2.348 2.021 1.00 0.00 C ATOM 0 H THR A 38 0.022 4.256 0.306 1.00 0.00 H new ATOM 0 HA THR A 38 1.957 5.169 2.467 1.00 0.00 H new ATOM 0 HB THR A 38 -0.290 4.168 3.118 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.711 3.103 4.706 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.633 1.760 2.673 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.558 2.690 1.158 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.847 1.732 1.684 1.00 0.00 H new ATOM 526 N TRP A 39 3.697 3.436 1.829 1.00 0.00 N ATOM 527 CA TRP A 39 4.777 2.616 1.204 1.00 0.00 C ATOM 528 C TRP A 39 4.646 1.157 1.648 1.00 0.00 C ATOM 529 O TRP A 39 4.923 0.243 0.897 1.00 0.00 O ATOM 530 CB TRP A 39 6.102 3.207 1.706 1.00 0.00 C ATOM 531 CG TRP A 39 6.125 4.700 1.539 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.570 5.584 2.402 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.737 5.497 0.479 1.00 0.00 C ATOM 534 NE1 TRP A 39 5.802 6.867 1.940 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.517 6.866 0.763 1.00 0.00 C ATOM 536 CE3 TRP A 39 7.454 5.174 -0.689 1.00 0.00 C ATOM 537 CZ2 TRP A 39 6.993 7.874 -0.074 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.933 6.186 -1.533 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.705 7.533 -1.225 1.00 0.00 C ATOM 0 H TRP A 39 3.940 3.882 2.714 1.00 0.00 H new ATOM 0 HA TRP A 39 4.720 2.636 0.116 1.00 0.00 H new ATOM 0 HB2 TRP A 39 6.242 2.953 2.757 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.933 2.764 1.157 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.034 5.329 3.304 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.482 7.712 2.414 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.636 4.139 -0.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.812 8.911 0.166 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.481 5.925 -2.426 1.00 0.00 H new ATOM 0 HH2 TRP A 39 8.080 8.307 -1.878 1.00 0.00 H new ATOM 550 N GLN A 40 4.227 0.930 2.862 1.00 0.00 N ATOM 551 CA GLN A 40 4.078 -0.471 3.352 1.00 0.00 C ATOM 552 C GLN A 40 3.315 -0.490 4.679 1.00 0.00 C ATOM 553 O GLN A 40 3.760 -1.067 5.652 1.00 0.00 O ATOM 554 CB GLN A 40 5.509 -0.975 3.548 1.00 0.00 C ATOM 555 CG GLN A 40 5.585 -2.454 3.164 1.00 0.00 C ATOM 556 CD GLN A 40 6.885 -3.055 3.706 1.00 0.00 C ATOM 557 OE1 GLN A 40 7.960 -2.702 3.263 1.00 0.00 O ATOM 558 NE2 GLN A 40 6.831 -3.953 4.649 1.00 0.00 N ATOM 0 H GLN A 40 3.981 1.654 3.537 1.00 0.00 H new ATOM 0 HA GLN A 40 3.517 -1.095 2.656 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.198 -0.393 2.936 1.00 0.00 H new ATOM 0 HB3 GLN A 40 5.814 -0.841 4.586 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.727 -2.991 3.569 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.546 -2.562 2.080 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.928 -4.249 5.020 1.00 0.00 H new ATOM 0 HE22 GLN A 40 7.691 -4.360 5.016 1.00 0.00 H new ATOM 567 N ASP A 41 2.170 0.133 4.725 1.00 0.00 N ATOM 568 CA ASP A 41 1.379 0.148 5.989 1.00 0.00 C ATOM 569 C ASP A 41 -0.022 0.719 5.732 1.00 0.00 C ATOM 570 O ASP A 41 -0.389 1.726 6.304 1.00 0.00 O ATOM 571 CB ASP A 41 2.164 1.057 6.936 1.00 0.00 C ATOM 572 CG ASP A 41 2.081 0.503 8.359 1.00 0.00 C ATOM 573 OD1 ASP A 41 2.191 -0.703 8.513 1.00 0.00 O ATOM 574 OD2 ASP A 41 1.911 1.295 9.274 1.00 0.00 O ATOM 0 H ASP A 41 1.747 0.632 3.942 1.00 0.00 H new ATOM 0 HA ASP A 41 1.242 -0.851 6.403 1.00 0.00 H new ATOM 0 HB2 ASP A 41 3.205 1.119 6.618 1.00 0.00 H new ATOM 0 HB3 ASP A 41 1.760 2.069 6.904 1.00 0.00 H new ATOM 579 N PRO A 42 -0.762 0.054 4.878 1.00 0.00 N ATOM 580 CA PRO A 42 -2.134 0.516 4.553 1.00 0.00 C ATOM 581 C PRO A 42 -3.082 0.272 5.737 1.00 0.00 C ATOM 582 O PRO A 42 -3.274 1.134 6.571 1.00 0.00 O ATOM 583 CB PRO A 42 -2.521 -0.327 3.339 1.00 0.00 C ATOM 584 CG PRO A 42 -1.671 -1.558 3.429 1.00 0.00 C ATOM 585 CD PRO A 42 -0.401 -1.168 4.143 1.00 0.00 C ATOM 0 HA PRO A 42 -2.191 1.585 4.349 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -3.581 -0.579 3.356 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -2.336 0.212 2.410 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -2.192 -2.347 3.972 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -1.450 -1.947 2.435 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.066 -1.955 4.819 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.411 -0.985 3.440 1.00 0.00 H new ATOM 593 N ARG A 43 -3.676 -0.889 5.824 1.00 0.00 N ATOM 594 CA ARG A 43 -4.604 -1.166 6.959 1.00 0.00 C ATOM 595 C ARG A 43 -3.887 -1.977 8.042 1.00 0.00 C ATOM 596 O ARG A 43 -4.506 -2.668 8.825 1.00 0.00 O ATOM 597 CB ARG A 43 -5.745 -1.977 6.349 1.00 0.00 C ATOM 598 CG ARG A 43 -6.821 -2.221 7.408 1.00 0.00 C ATOM 599 CD ARG A 43 -7.089 -3.723 7.529 1.00 0.00 C ATOM 600 NE ARG A 43 -7.094 -3.993 8.998 1.00 0.00 N ATOM 601 CZ ARG A 43 -8.054 -3.532 9.764 1.00 0.00 C ATOM 602 NH1 ARG A 43 -9.035 -2.820 9.265 1.00 0.00 N ATOM 603 NH2 ARG A 43 -8.030 -3.786 11.045 1.00 0.00 N ATOM 0 H ARG A 43 -3.559 -1.655 5.161 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.962 -0.252 7.432 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -6.171 -1.443 5.499 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.368 -2.928 5.972 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -6.498 -1.820 8.369 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -7.738 -1.698 7.137 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -8.042 -3.993 7.074 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -6.318 -4.304 7.023 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.341 -4.543 9.411 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.060 -2.616 8.266 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.773 -2.470 9.876 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -7.269 -4.338 11.441 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -8.772 -3.432 11.649 1.00 0.00 H new ATOM 617 N LYS A 44 -2.585 -1.895 8.092 1.00 0.00 N ATOM 618 CA LYS A 44 -1.829 -2.662 9.126 1.00 0.00 C ATOM 619 C LYS A 44 -0.516 -1.949 9.457 1.00 0.00 C ATOM 620 O LYS A 44 0.425 -2.627 9.833 1.00 0.00 O ATOM 621 CB LYS A 44 -1.555 -4.023 8.485 1.00 0.00 C ATOM 622 CG LYS A 44 -0.737 -3.829 7.206 1.00 0.00 C ATOM 623 CD LYS A 44 0.481 -4.756 7.234 1.00 0.00 C ATOM 624 CE LYS A 44 1.708 -4.000 6.723 1.00 0.00 C ATOM 625 NZ LYS A 44 2.133 -4.742 5.503 1.00 0.00 N ATOM 626 OXT LYS A 44 -0.475 -0.736 9.330 1.00 0.00 O ATOM 0 H LYS A 44 -2.012 -1.332 7.464 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.383 -2.755 10.060 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.014 -4.663 9.182 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.495 -4.525 8.256 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -1.352 -4.045 6.332 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.416 -2.791 7.121 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.657 -5.113 8.249 1.00 0.00 H new ATOM 0 HD3 LYS A 44 0.298 -5.634 6.615 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.465 -2.963 6.491 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.501 -3.982 7.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.972 -4.284 5.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.364 -5.724 5.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.360 -4.737 4.807 1.00 0.00 H new TER 640 LYS A 44 HETATM 641 C ACE B 45 7.556 14.056 2.955 1.00 0.00 C HETATM 642 O ACE B 45 6.449 14.467 2.669 1.00 0.00 O HETATM 643 CH3 ACE B 45 8.691 15.028 3.285 1.00 0.00 C HETATM 0 H1 ACE B 45 9.048 14.840 4.297 1.00 0.00 H new HETATM 0 H2 ACE B 45 9.509 14.885 2.579 1.00 0.00 H new HETATM 0 H3 ACE B 45 8.325 16.052 3.214 1.00 0.00 H new ATOM 647 N PRO B 46 7.873 12.791 3.013 1.00 0.00 N ATOM 648 CA PRO B 46 8.268 12.089 1.764 1.00 0.00 C ATOM 649 C PRO B 46 7.061 11.375 1.150 1.00 0.00 C ATOM 650 O PRO B 46 7.030 11.089 -0.031 1.00 0.00 O ATOM 651 CB PRO B 46 9.315 11.078 2.222 1.00 0.00 C ATOM 652 CG PRO B 46 9.011 10.838 3.664 1.00 0.00 C ATOM 653 CD PRO B 46 8.407 12.109 4.201 1.00 0.00 C ATOM 0 HA PRO B 46 8.648 12.767 1.000 1.00 0.00 H new ATOM 0 HB2 PRO B 46 9.252 10.155 1.646 1.00 0.00 H new ATOM 0 HB3 PRO B 46 10.325 11.467 2.090 1.00 0.00 H new ATOM 0 HG2 PRO B 46 8.320 10.003 3.779 1.00 0.00 H new ATOM 0 HG3 PRO B 46 9.917 10.579 4.212 1.00 0.00 H new ATOM 0 HD2 PRO B 46 7.620 11.900 4.926 1.00 0.00 H new ATOM 0 HD3 PRO B 46 9.153 12.720 4.708 1.00 0.00 H new ATOM 661 N LEU B 47 6.065 11.085 1.941 1.00 0.00 N ATOM 662 CA LEU B 47 4.861 10.388 1.400 1.00 0.00 C ATOM 663 C LEU B 47 4.185 11.268 0.335 1.00 0.00 C ATOM 664 O LEU B 47 3.850 12.404 0.606 1.00 0.00 O ATOM 665 CB LEU B 47 3.928 10.194 2.602 1.00 0.00 C ATOM 666 CG LEU B 47 4.691 9.542 3.758 1.00 0.00 C ATOM 667 CD1 LEU B 47 4.746 10.510 4.942 1.00 0.00 C ATOM 668 CD2 LEU B 47 3.973 8.259 4.184 1.00 0.00 C ATOM 0 H LEU B 47 6.031 11.300 2.938 1.00 0.00 H new ATOM 0 HA LEU B 47 5.112 9.438 0.928 1.00 0.00 H new ATOM 0 HB2 LEU B 47 3.525 11.156 2.918 1.00 0.00 H new ATOM 0 HB3 LEU B 47 3.080 9.571 2.318 1.00 0.00 H new ATOM 0 HG LEU B 47 5.704 9.302 3.435 1.00 0.00 H new ATOM 0 HD11 LEU B 47 5.289 10.047 5.766 1.00 0.00 H new ATOM 0 HD12 LEU B 47 5.256 11.425 4.640 1.00 0.00 H new ATOM 0 HD13 LEU B 47 3.732 10.749 5.264 1.00 0.00 H new ATOM 0 HD21 LEU B 47 4.516 7.794 5.007 1.00 0.00 H new ATOM 0 HD22 LEU B 47 2.960 8.499 4.507 1.00 0.00 H new ATOM 0 HD23 LEU B 47 3.931 7.569 3.342 1.00 0.00 H new ATOM 680 N PRO B 48 4.005 10.723 -0.847 1.00 0.00 N ATOM 681 CA PRO B 48 3.366 11.495 -1.944 1.00 0.00 C ATOM 682 C PRO B 48 1.865 11.679 -1.668 1.00 0.00 C ATOM 683 O PRO B 48 1.115 10.727 -1.706 1.00 0.00 O ATOM 684 CB PRO B 48 3.584 10.617 -3.175 1.00 0.00 C ATOM 685 CG PRO B 48 3.746 9.232 -2.636 1.00 0.00 C ATOM 686 CD PRO B 48 4.373 9.365 -1.274 1.00 0.00 C ATOM 0 HA PRO B 48 3.781 12.496 -2.059 1.00 0.00 H new ATOM 0 HB2 PRO B 48 2.737 10.678 -3.859 1.00 0.00 H new ATOM 0 HB3 PRO B 48 4.467 10.930 -3.732 1.00 0.00 H new ATOM 0 HG2 PRO B 48 2.782 8.728 -2.570 1.00 0.00 H new ATOM 0 HG3 PRO B 48 4.375 8.632 -3.294 1.00 0.00 H new ATOM 0 HD2 PRO B 48 3.992 8.612 -0.584 1.00 0.00 H new ATOM 0 HD3 PRO B 48 5.455 9.239 -1.318 1.00 0.00 H new ATOM 694 N PRO B 49 1.469 12.901 -1.398 1.00 0.00 N ATOM 695 CA PRO B 49 0.039 13.184 -1.116 1.00 0.00 C ATOM 696 C PRO B 49 -0.793 13.086 -2.399 1.00 0.00 C ATOM 697 O PRO B 49 -1.423 14.039 -2.815 1.00 0.00 O ATOM 698 CB PRO B 49 0.052 14.615 -0.585 1.00 0.00 C ATOM 699 CG PRO B 49 1.289 15.229 -1.159 1.00 0.00 C ATOM 700 CD PRO B 49 2.294 14.119 -1.331 1.00 0.00 C ATOM 0 HA PRO B 49 -0.404 12.478 -0.414 1.00 0.00 H new ATOM 0 HB2 PRO B 49 -0.840 15.159 -0.896 1.00 0.00 H new ATOM 0 HB3 PRO B 49 0.072 14.632 0.505 1.00 0.00 H new ATOM 0 HG2 PRO B 49 1.074 15.706 -2.115 1.00 0.00 H new ATOM 0 HG3 PRO B 49 1.678 16.002 -0.497 1.00 0.00 H new ATOM 0 HD2 PRO B 49 2.885 14.252 -2.237 1.00 0.00 H new ATOM 0 HD3 PRO B 49 2.995 14.082 -0.497 1.00 0.00 H new ATOM 708 N TYR B 50 -0.802 11.941 -3.029 1.00 0.00 N ATOM 709 CA TYR B 50 -1.595 11.780 -4.284 1.00 0.00 C ATOM 710 C TYR B 50 -1.281 12.915 -5.265 1.00 0.00 C ATOM 711 O TYR B 50 -0.142 13.348 -5.294 1.00 0.00 O ATOM 712 CB TYR B 50 -3.057 11.842 -3.840 1.00 0.00 C ATOM 713 CG TYR B 50 -3.755 10.556 -4.218 1.00 0.00 C ATOM 714 CD1 TYR B 50 -3.605 9.418 -3.415 1.00 0.00 C ATOM 715 CD2 TYR B 50 -4.548 10.501 -5.369 1.00 0.00 C ATOM 716 CE1 TYR B 50 -4.251 8.226 -3.766 1.00 0.00 C ATOM 717 CE2 TYR B 50 -5.194 9.309 -5.718 1.00 0.00 C ATOM 718 CZ TYR B 50 -5.045 8.172 -4.917 1.00 0.00 C ATOM 719 OH TYR B 50 -5.681 6.997 -5.263 1.00 0.00 O ATOM 720 OXT TYR B 50 -2.188 13.329 -5.970 1.00 0.00 O ATOM 0 H TYR B 50 -0.294 11.109 -2.729 1.00 0.00 H new ATOM 0 HA TYR B 50 -1.364 10.847 -4.799 1.00 0.00 H new ATOM 0 HB2 TYR B 50 -3.114 11.996 -2.762 1.00 0.00 H new ATOM 0 HB3 TYR B 50 -3.555 12.690 -4.310 1.00 0.00 H new ATOM 0 HD1 TYR B 50 -2.992 9.460 -2.527 1.00 0.00 H new ATOM 0 HD2 TYR B 50 -4.662 11.378 -5.989 1.00 0.00 H new ATOM 0 HE1 TYR B 50 -4.136 7.348 -3.148 1.00 0.00 H new ATOM 0 HE2 TYR B 50 -5.808 9.267 -6.606 1.00 0.00 H new ATOM 0 HH TYR B 50 -5.152 6.234 -4.950 1.00 0.00 H new TER 730 TYR B 50