USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 356 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 1 ARG N :NH3+ 179:sc= -0.185 (180deg=-0.19) USER MOD Single : A 2 GLN : amide:sc= -0.669 X(o=-0.67,f=-0.93) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc=-0.00605 K(o=-0.006,f=-1.2) USER MOD Single : A 9 ASN : amide:sc= -1.52 X(o=-1.5,f=-1.3) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00316) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -6.74! C(o=-6.7!,f=-12!) USER MOD Single : A 27 GLN : amide:sc= -1.64 X(o=-1.6,f=-1.9) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.149 X(o=-0.15,f=-0.33) USER MOD Single : A 33 GLN :FLIP amide:sc= -7.19! C(o=-13!,f=-7.2!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 21.040 -15.464 -7.093 1.00 0.00 N ATOM 2 CA ARG A 1 21.331 -16.389 -6.011 1.00 0.00 C ATOM 3 C ARG A 1 20.778 -15.852 -4.690 1.00 0.00 C ATOM 4 O ARG A 1 20.965 -16.465 -3.639 1.00 0.00 O ATOM 5 CB ARG A 1 22.838 -16.616 -5.871 1.00 0.00 C ATOM 6 CG ARG A 1 23.196 -18.085 -6.107 1.00 0.00 C ATOM 7 CD ARG A 1 24.634 -18.224 -6.612 1.00 0.00 C ATOM 8 NE ARG A 1 24.797 -19.508 -7.328 1.00 0.00 N ATOM 9 CZ ARG A 1 25.906 -19.858 -8.013 1.00 0.00 C ATOM 10 NH1 ARG A 1 26.962 -19.019 -8.081 1.00 0.00 N ATOM 11 NH2 ARG A 1 25.943 -21.031 -8.616 1.00 0.00 N ATOM 0 H1 ARG A 1 21.436 -15.833 -7.981 1.00 0.00 H new ATOM 0 H2 ARG A 1 20.010 -15.357 -7.191 1.00 0.00 H new ATOM 0 H3 ARG A 1 21.465 -14.539 -6.882 1.00 0.00 H new ATOM 0 HA ARG A 1 20.852 -17.339 -6.249 1.00 0.00 H new ATOM 0 HB2 ARG A 1 23.372 -15.989 -6.585 1.00 0.00 H new ATOM 0 HB3 ARG A 1 23.164 -16.314 -4.876 1.00 0.00 H new ATOM 0 HG2 ARG A 1 23.076 -18.646 -5.180 1.00 0.00 H new ATOM 0 HG3 ARG A 1 22.508 -18.519 -6.833 1.00 0.00 H new ATOM 0 HD2 ARG A 1 24.877 -17.394 -7.276 1.00 0.00 H new ATOM 0 HD3 ARG A 1 25.329 -18.175 -5.774 1.00 0.00 H new ATOM 0 HE ARG A 1 24.022 -20.171 -7.302 1.00 0.00 H new ATOM 0 HH11 ARG A 1 26.925 -18.114 -7.613 1.00 0.00 H new ATOM 0 HH12 ARG A 1 27.797 -19.291 -8.601 1.00 0.00 H new ATOM 0 HH21 ARG A 1 25.141 -21.659 -8.560 1.00 0.00 H new ATOM 0 HH22 ARG A 1 26.774 -21.310 -9.138 1.00 0.00 H new ATOM 24 N GLN A 2 20.110 -14.713 -4.784 1.00 0.00 N ATOM 25 CA GLN A 2 19.528 -14.086 -3.610 1.00 0.00 C ATOM 26 C GLN A 2 18.034 -13.837 -3.825 1.00 0.00 C ATOM 27 O GLN A 2 17.551 -12.722 -3.630 1.00 0.00 O ATOM 28 CB GLN A 2 20.256 -12.785 -3.264 1.00 0.00 C ATOM 29 CG GLN A 2 21.731 -13.048 -2.952 1.00 0.00 C ATOM 30 CD GLN A 2 22.174 -12.275 -1.708 1.00 0.00 C ATOM 31 OE1 GLN A 2 21.954 -11.083 -1.576 1.00 0.00 O ATOM 32 NE2 GLN A 2 22.809 -13.020 -0.806 1.00 0.00 N ATOM 0 H GLN A 2 19.958 -14.207 -5.656 1.00 0.00 H new ATOM 0 HA GLN A 2 19.645 -14.765 -2.766 1.00 0.00 H new ATOM 0 HB2 GLN A 2 20.176 -12.087 -4.097 1.00 0.00 H new ATOM 0 HB3 GLN A 2 19.777 -12.314 -2.406 1.00 0.00 H new ATOM 0 HG2 GLN A 2 21.889 -14.115 -2.797 1.00 0.00 H new ATOM 0 HG3 GLN A 2 22.345 -12.755 -3.804 1.00 0.00 H new ATOM 0 HE21 GLN A 2 22.960 -14.014 -0.980 1.00 0.00 H new ATOM 0 HE22 GLN A 2 23.145 -12.597 0.059 1.00 0.00 H new ATOM 41 N ILE A 3 17.342 -14.895 -4.225 1.00 0.00 N ATOM 42 CA ILE A 3 15.912 -14.805 -4.468 1.00 0.00 C ATOM 43 C ILE A 3 15.157 -15.216 -3.204 1.00 0.00 C ATOM 44 O ILE A 3 13.927 -15.244 -3.192 1.00 0.00 O ATOM 45 CB ILE A 3 15.528 -15.618 -5.707 1.00 0.00 C ATOM 46 CG1 ILE A 3 16.762 -15.951 -6.548 1.00 0.00 C ATOM 47 CG2 ILE A 3 14.454 -14.897 -6.524 1.00 0.00 C ATOM 48 CD1 ILE A 3 17.394 -17.269 -6.096 1.00 0.00 C ATOM 0 H ILE A 3 17.745 -15.818 -4.387 1.00 0.00 H new ATOM 0 HA ILE A 3 15.627 -13.776 -4.688 1.00 0.00 H new ATOM 0 HB ILE A 3 15.099 -16.564 -5.376 1.00 0.00 H new ATOM 0 HG12 ILE A 3 16.482 -16.019 -7.599 1.00 0.00 H new ATOM 0 HG13 ILE A 3 17.492 -15.146 -6.464 1.00 0.00 H new ATOM 0 HG21 ILE A 3 14.199 -15.496 -7.399 1.00 0.00 H new ATOM 0 HG22 ILE A 3 13.565 -14.754 -5.910 1.00 0.00 H new ATOM 0 HG23 ILE A 3 14.832 -13.927 -6.846 1.00 0.00 H new ATOM 0 HD11 ILE A 3 18.269 -17.482 -6.710 1.00 0.00 H new ATOM 0 HD12 ILE A 3 17.694 -17.189 -5.051 1.00 0.00 H new ATOM 0 HD13 ILE A 3 16.669 -18.076 -6.204 1.00 0.00 H new ATOM 60 N LYS A 4 15.924 -15.528 -2.169 1.00 0.00 N ATOM 61 CA LYS A 4 15.342 -15.937 -0.902 1.00 0.00 C ATOM 62 C LYS A 4 15.205 -14.715 0.010 1.00 0.00 C ATOM 63 O LYS A 4 14.847 -14.847 1.179 1.00 0.00 O ATOM 64 CB LYS A 4 16.153 -17.078 -0.284 1.00 0.00 C ATOM 65 CG LYS A 4 15.735 -17.324 1.167 1.00 0.00 C ATOM 66 CD LYS A 4 15.909 -18.796 1.547 1.00 0.00 C ATOM 67 CE LYS A 4 17.135 -18.990 2.441 1.00 0.00 C ATOM 68 NZ LYS A 4 18.162 -19.798 1.744 1.00 0.00 N ATOM 0 H LYS A 4 16.944 -15.506 -2.182 1.00 0.00 H new ATOM 0 HA LYS A 4 14.339 -16.335 -1.054 1.00 0.00 H new ATOM 0 HB2 LYS A 4 16.010 -17.988 -0.867 1.00 0.00 H new ATOM 0 HB3 LYS A 4 17.215 -16.837 -0.324 1.00 0.00 H new ATOM 0 HG2 LYS A 4 16.333 -16.700 1.832 1.00 0.00 H new ATOM 0 HG3 LYS A 4 14.694 -17.030 1.304 1.00 0.00 H new ATOM 0 HD2 LYS A 4 15.017 -19.149 2.065 1.00 0.00 H new ATOM 0 HD3 LYS A 4 16.013 -19.398 0.645 1.00 0.00 H new ATOM 0 HE2 LYS A 4 17.550 -18.020 2.714 1.00 0.00 H new ATOM 0 HE3 LYS A 4 16.842 -19.484 3.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 18.988 -19.920 2.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 17.767 -20.730 1.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 18.453 -19.312 0.872 1.00 0.00 H new ATOM 81 N ILE A 5 15.498 -13.556 -0.560 1.00 0.00 N ATOM 82 CA ILE A 5 15.412 -12.312 0.187 1.00 0.00 C ATOM 83 C ILE A 5 14.131 -11.573 -0.207 1.00 0.00 C ATOM 84 O ILE A 5 14.161 -10.376 -0.485 1.00 0.00 O ATOM 85 CB ILE A 5 16.683 -11.484 -0.005 1.00 0.00 C ATOM 86 CG1 ILE A 5 17.926 -12.375 0.013 1.00 0.00 C ATOM 87 CG2 ILE A 5 16.767 -10.361 1.032 1.00 0.00 C ATOM 88 CD1 ILE A 5 19.197 -11.547 -0.190 1.00 0.00 C ATOM 0 H ILE A 5 15.795 -13.452 -1.530 1.00 0.00 H new ATOM 0 HA ILE A 5 15.348 -12.513 1.256 1.00 0.00 H new ATOM 0 HB ILE A 5 16.639 -11.013 -0.987 1.00 0.00 H new ATOM 0 HG12 ILE A 5 17.982 -12.908 0.962 1.00 0.00 H new ATOM 0 HG13 ILE A 5 17.849 -13.128 -0.771 1.00 0.00 H new ATOM 0 HG21 ILE A 5 17.680 -9.787 0.874 1.00 0.00 H new ATOM 0 HG22 ILE A 5 15.903 -9.705 0.928 1.00 0.00 H new ATOM 0 HG23 ILE A 5 16.778 -10.791 2.034 1.00 0.00 H new ATOM 0 HD11 ILE A 5 20.066 -12.205 -0.173 1.00 0.00 H new ATOM 0 HD12 ILE A 5 19.148 -11.035 -1.151 1.00 0.00 H new ATOM 0 HD13 ILE A 5 19.283 -10.811 0.609 1.00 0.00 H new ATOM 100 N TRP A 6 13.035 -12.319 -0.219 1.00 0.00 N ATOM 101 CA TRP A 6 11.747 -11.750 -0.574 1.00 0.00 C ATOM 102 C TRP A 6 11.458 -10.596 0.388 1.00 0.00 C ATOM 103 O TRP A 6 11.019 -9.526 -0.033 1.00 0.00 O ATOM 104 CB TRP A 6 10.654 -12.821 -0.567 1.00 0.00 C ATOM 105 CG TRP A 6 11.131 -14.200 -1.026 1.00 0.00 C ATOM 106 CD1 TRP A 6 11.238 -14.661 -2.279 1.00 0.00 C ATOM 107 CD2 TRP A 6 11.565 -15.285 -0.179 1.00 0.00 C ATOM 108 NE1 TRP A 6 11.707 -15.959 -2.303 1.00 0.00 N ATOM 109 CE2 TRP A 6 11.912 -16.351 -0.985 1.00 0.00 C ATOM 110 CE3 TRP A 6 11.660 -15.365 1.222 1.00 0.00 C ATOM 111 CZ2 TRP A 6 12.378 -17.571 -0.483 1.00 0.00 C ATOM 112 CZ3 TRP A 6 12.128 -16.592 1.707 1.00 0.00 C ATOM 113 CH2 TRP A 6 12.481 -17.673 0.909 1.00 0.00 C ATOM 0 H TRP A 6 13.014 -13.312 0.012 1.00 0.00 H new ATOM 0 HA TRP A 6 11.766 -11.359 -1.591 1.00 0.00 H new ATOM 0 HB2 TRP A 6 10.249 -12.905 0.441 1.00 0.00 H new ATOM 0 HB3 TRP A 6 9.838 -12.497 -1.213 1.00 0.00 H new ATOM 0 HD1 TRP A 6 10.989 -14.089 -3.160 1.00 0.00 H new ATOM 0 HE1 TRP A 6 11.873 -16.526 -3.135 1.00 0.00 H new ATOM 0 HE3 TRP A 6 11.393 -14.545 1.872 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.644 -18.390 -1.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 12.221 -16.706 2.777 1.00 0.00 H new ATOM 0 HH2 TRP A 6 12.833 -18.588 1.361 1.00 0.00 H new ATOM 124 N PHE A 7 11.716 -10.851 1.663 1.00 0.00 N ATOM 125 CA PHE A 7 11.491 -9.847 2.689 1.00 0.00 C ATOM 126 C PHE A 7 12.404 -8.637 2.482 1.00 0.00 C ATOM 127 O PHE A 7 12.232 -7.607 3.131 1.00 0.00 O ATOM 128 CB PHE A 7 11.822 -10.498 4.033 1.00 0.00 C ATOM 129 CG PHE A 7 11.017 -9.941 5.208 1.00 0.00 C ATOM 130 CD1 PHE A 7 9.661 -10.048 5.215 1.00 0.00 C ATOM 131 CD2 PHE A 7 11.656 -9.341 6.247 1.00 0.00 C ATOM 132 CE1 PHE A 7 8.913 -9.531 6.306 1.00 0.00 C ATOM 133 CE2 PHE A 7 10.909 -8.824 7.339 1.00 0.00 C ATOM 134 CZ PHE A 7 9.553 -8.930 7.345 1.00 0.00 C ATOM 0 H PHE A 7 12.079 -11.739 2.009 1.00 0.00 H new ATOM 0 HA PHE A 7 10.459 -9.500 2.649 1.00 0.00 H new ATOM 0 HB2 PHE A 7 11.643 -11.571 3.959 1.00 0.00 H new ATOM 0 HB3 PHE A 7 12.884 -10.365 4.238 1.00 0.00 H new ATOM 0 HD1 PHE A 7 9.153 -10.526 4.391 1.00 0.00 H new ATOM 0 HD2 PHE A 7 12.733 -9.257 6.242 1.00 0.00 H new ATOM 0 HE1 PHE A 7 7.836 -9.615 6.311 1.00 0.00 H new ATOM 0 HE2 PHE A 7 11.417 -8.347 8.164 1.00 0.00 H new ATOM 0 HZ PHE A 7 8.984 -8.537 8.175 1.00 0.00 H new ATOM 144 N GLN A 8 13.356 -8.803 1.575 1.00 0.00 N ATOM 145 CA GLN A 8 14.297 -7.737 1.275 1.00 0.00 C ATOM 146 C GLN A 8 14.850 -7.901 -0.143 1.00 0.00 C ATOM 147 O GLN A 8 16.039 -8.156 -0.323 1.00 0.00 O ATOM 148 CB GLN A 8 15.429 -7.699 2.304 1.00 0.00 C ATOM 149 CG GLN A 8 15.750 -6.260 2.713 1.00 0.00 C ATOM 150 CD GLN A 8 16.729 -6.229 3.888 1.00 0.00 C ATOM 151 OE1 GLN A 8 16.912 -7.202 4.602 1.00 0.00 O ATOM 152 NE2 GLN A 8 17.343 -5.061 4.051 1.00 0.00 N ATOM 0 H GLN A 8 13.496 -9.659 1.038 1.00 0.00 H new ATOM 0 HA GLN A 8 13.768 -6.785 1.330 1.00 0.00 H new ATOM 0 HB2 GLN A 8 15.145 -8.276 3.184 1.00 0.00 H new ATOM 0 HB3 GLN A 8 16.320 -8.170 1.888 1.00 0.00 H new ATOM 0 HG2 GLN A 8 16.177 -5.724 1.865 1.00 0.00 H new ATOM 0 HG3 GLN A 8 14.831 -5.743 2.987 1.00 0.00 H new ATOM 0 HE21 GLN A 8 17.144 -4.287 3.417 1.00 0.00 H new ATOM 0 HE22 GLN A 8 18.014 -4.939 4.810 1.00 0.00 H new ATOM 161 N ASN A 9 13.960 -7.747 -1.112 1.00 0.00 N ATOM 162 CA ASN A 9 14.344 -7.875 -2.507 1.00 0.00 C ATOM 163 C ASN A 9 14.255 -6.505 -3.183 1.00 0.00 C ATOM 164 O ASN A 9 15.269 -5.835 -3.371 1.00 0.00 O ATOM 165 CB ASN A 9 13.408 -8.830 -3.251 1.00 0.00 C ATOM 166 CG ASN A 9 14.164 -10.067 -3.742 1.00 0.00 C ATOM 167 OD1 ASN A 9 14.023 -10.505 -4.871 1.00 0.00 O ATOM 168 ND2 ASN A 9 14.973 -10.601 -2.832 1.00 0.00 N ATOM 0 H ASN A 9 12.974 -7.535 -0.959 1.00 0.00 H new ATOM 0 HA ASN A 9 15.361 -8.266 -2.542 1.00 0.00 H new ATOM 0 HB2 ASN A 9 12.594 -9.134 -2.592 1.00 0.00 H new ATOM 0 HB3 ASN A 9 12.956 -8.315 -4.099 1.00 0.00 H new ATOM 0 HD21 ASN A 9 15.523 -11.429 -3.062 1.00 0.00 H new ATOM 0 HD22 ASN A 9 15.043 -10.183 -1.904 1.00 0.00 H new ATOM 175 N ARG A 10 13.032 -6.130 -3.531 1.00 0.00 N ATOM 176 CA ARG A 10 12.798 -4.852 -4.182 1.00 0.00 C ATOM 177 C ARG A 10 11.448 -4.276 -3.751 1.00 0.00 C ATOM 178 O ARG A 10 11.012 -3.249 -4.270 1.00 0.00 O ATOM 179 CB ARG A 10 12.819 -4.997 -5.705 1.00 0.00 C ATOM 180 CG ARG A 10 11.498 -5.572 -6.219 1.00 0.00 C ATOM 181 CD ARG A 10 11.387 -7.065 -5.899 1.00 0.00 C ATOM 182 NE ARG A 10 12.520 -7.798 -6.506 1.00 0.00 N ATOM 183 CZ ARG A 10 12.506 -8.313 -7.754 1.00 0.00 C ATOM 184 NH1 ARG A 10 11.416 -8.179 -8.539 1.00 0.00 N ATOM 185 NH2 ARG A 10 13.574 -8.950 -8.196 1.00 0.00 N ATOM 0 H ARG A 10 12.193 -6.689 -3.374 1.00 0.00 H new ATOM 0 HA ARG A 10 13.599 -4.176 -3.881 1.00 0.00 H new ATOM 0 HB2 ARG A 10 13.000 -4.025 -6.164 1.00 0.00 H new ATOM 0 HB3 ARG A 10 13.642 -5.647 -6.001 1.00 0.00 H new ATOM 0 HG2 ARG A 10 10.664 -5.037 -5.766 1.00 0.00 H new ATOM 0 HG3 ARG A 10 11.426 -5.421 -7.296 1.00 0.00 H new ATOM 0 HD2 ARG A 10 11.383 -7.215 -4.819 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.444 -7.458 -6.279 1.00 0.00 H new ATOM 0 HE ARG A 10 13.364 -7.922 -5.947 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.594 -7.685 -8.191 1.00 0.00 H new ATOM 0 HH12 ARG A 10 11.414 -8.571 -9.481 1.00 0.00 H new ATOM 0 HH21 ARG A 10 14.394 -9.047 -7.597 1.00 0.00 H new ATOM 0 HH22 ARG A 10 13.579 -9.345 -9.136 1.00 0.00 H new ATOM 198 N ARG A 11 10.824 -4.961 -2.804 1.00 0.00 N ATOM 199 CA ARG A 11 9.532 -4.531 -2.296 1.00 0.00 C ATOM 200 C ARG A 11 9.647 -4.131 -0.823 1.00 0.00 C ATOM 201 O ARG A 11 8.680 -3.661 -0.227 1.00 0.00 O ATOM 202 CB ARG A 11 8.487 -5.639 -2.437 1.00 0.00 C ATOM 203 CG ARG A 11 7.071 -5.075 -2.318 1.00 0.00 C ATOM 204 CD ARG A 11 6.066 -6.181 -1.986 1.00 0.00 C ATOM 205 NE ARG A 11 6.296 -6.678 -0.611 1.00 0.00 N ATOM 206 CZ ARG A 11 5.921 -7.899 -0.175 1.00 0.00 C ATOM 207 NH1 ARG A 11 5.295 -8.760 -1.004 1.00 0.00 N ATOM 208 NH2 ARG A 11 6.179 -8.239 1.075 1.00 0.00 N ATOM 0 H ARG A 11 11.189 -5.811 -2.375 1.00 0.00 H new ATOM 0 HA ARG A 11 9.214 -3.671 -2.886 1.00 0.00 H new ATOM 0 HB2 ARG A 11 8.605 -6.135 -3.401 1.00 0.00 H new ATOM 0 HB3 ARG A 11 8.647 -6.395 -1.668 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.045 -4.310 -1.542 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.789 -4.591 -3.253 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.049 -5.799 -2.078 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.165 -7.000 -2.699 1.00 0.00 H new ATOM 0 HE ARG A 11 6.767 -6.059 0.048 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.102 -8.490 -1.968 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.015 -9.681 -0.666 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.655 -7.583 1.694 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.903 -9.158 1.421 1.00 0.00 H new ATOM 221 N MET A 12 10.838 -4.335 -0.279 1.00 0.00 N ATOM 222 CA MET A 12 11.091 -4.003 1.112 1.00 0.00 C ATOM 223 C MET A 12 11.572 -2.557 1.252 1.00 0.00 C ATOM 224 O MET A 12 12.141 -2.184 2.277 1.00 0.00 O ATOM 225 CB MET A 12 12.151 -4.951 1.679 1.00 0.00 C ATOM 226 CG MET A 12 12.145 -4.928 3.209 1.00 0.00 C ATOM 227 SD MET A 12 10.550 -5.446 3.820 1.00 0.00 S ATOM 228 CE MET A 12 10.457 -4.471 5.312 1.00 0.00 C ATOM 0 H MET A 12 11.638 -4.726 -0.777 1.00 0.00 H new ATOM 0 HA MET A 12 10.159 -4.112 1.667 1.00 0.00 H new ATOM 0 HB2 MET A 12 11.963 -5.965 1.326 1.00 0.00 H new ATOM 0 HB3 MET A 12 13.136 -4.663 1.311 1.00 0.00 H new ATOM 0 HG2 MET A 12 12.923 -5.587 3.594 1.00 0.00 H new ATOM 0 HG3 MET A 12 12.372 -3.924 3.567 1.00 0.00 H new ATOM 0 HE1 MET A 12 9.515 -4.674 5.821 1.00 0.00 H new ATOM 0 HE2 MET A 12 11.288 -4.730 5.968 1.00 0.00 H new ATOM 0 HE3 MET A 12 10.511 -3.412 5.059 1.00 0.00 H new ATOM 238 N LYS A 13 11.326 -1.781 0.206 1.00 0.00 N ATOM 239 CA LYS A 13 11.727 -0.385 0.199 1.00 0.00 C ATOM 240 C LYS A 13 11.029 0.336 -0.956 1.00 0.00 C ATOM 241 O LYS A 13 10.289 1.294 -0.737 1.00 0.00 O ATOM 242 CB LYS A 13 13.252 -0.265 0.166 1.00 0.00 C ATOM 243 CG LYS A 13 13.730 0.891 1.047 1.00 0.00 C ATOM 244 CD LYS A 13 14.072 2.119 0.201 1.00 0.00 C ATOM 245 CE LYS A 13 15.044 3.041 0.940 1.00 0.00 C ATOM 246 NZ LYS A 13 14.384 3.660 2.111 1.00 0.00 N ATOM 0 H LYS A 13 10.854 -2.093 -0.642 1.00 0.00 H new ATOM 0 HA LYS A 13 11.412 0.106 1.120 1.00 0.00 H new ATOM 0 HB2 LYS A 13 13.701 -1.197 0.508 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.586 -0.108 -0.860 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.955 1.147 1.770 1.00 0.00 H new ATOM 0 HG3 LYS A 13 14.607 0.581 1.616 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.513 1.802 -0.744 1.00 0.00 H new ATOM 0 HD3 LYS A 13 13.160 2.665 -0.040 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.916 2.474 1.265 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.402 3.818 0.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.048 4.308 2.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 13.546 4.190 1.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 14.094 2.917 2.779 1.00 0.00 H new ATOM 259 N TRP A 14 11.288 -0.153 -2.160 1.00 0.00 N ATOM 260 CA TRP A 14 10.695 0.433 -3.349 1.00 0.00 C ATOM 261 C TRP A 14 9.269 -0.106 -3.479 1.00 0.00 C ATOM 262 O TRP A 14 8.934 -0.753 -4.471 1.00 0.00 O ATOM 263 CB TRP A 14 11.553 0.157 -4.584 1.00 0.00 C ATOM 264 CG TRP A 14 13.054 0.349 -4.354 1.00 0.00 C ATOM 265 CD1 TRP A 14 13.804 1.418 -4.656 1.00 0.00 C ATOM 266 CD2 TRP A 14 13.961 -0.601 -3.758 1.00 0.00 C ATOM 267 NE1 TRP A 14 15.123 1.227 -4.300 1.00 0.00 N ATOM 268 CE2 TRP A 14 15.222 -0.041 -3.736 1.00 0.00 C ATOM 269 CE3 TRP A 14 13.725 -1.891 -3.254 1.00 0.00 C ATOM 270 CZ2 TRP A 14 16.345 -0.698 -3.220 1.00 0.00 C ATOM 271 CZ3 TRP A 14 14.857 -2.536 -2.741 1.00 0.00 C ATOM 272 CH2 TRP A 14 16.133 -1.985 -2.712 1.00 0.00 C ATOM 0 H TRP A 14 11.901 -0.949 -2.337 1.00 0.00 H new ATOM 0 HA TRP A 14 10.651 1.519 -3.263 1.00 0.00 H new ATOM 0 HB2 TRP A 14 11.375 -0.866 -4.917 1.00 0.00 H new ATOM 0 HB3 TRP A 14 11.232 0.815 -5.391 1.00 0.00 H new ATOM 0 HD1 TRP A 14 13.423 2.316 -5.120 1.00 0.00 H new ATOM 0 HE1 TRP A 14 15.885 1.893 -4.427 1.00 0.00 H new ATOM 0 HE3 TRP A 14 12.747 -2.349 -3.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 17.322 -0.237 -3.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 14.730 -3.531 -2.340 1.00 0.00 H new ATOM 0 HH2 TRP A 14 16.957 -2.548 -2.299 1.00 0.00 H new ATOM 283 N LYS A 15 8.467 0.180 -2.465 1.00 0.00 N ATOM 284 CA LYS A 15 7.084 -0.268 -2.454 1.00 0.00 C ATOM 285 C LYS A 15 6.513 -0.181 -3.870 1.00 0.00 C ATOM 286 O LYS A 15 6.070 0.884 -4.300 1.00 0.00 O ATOM 287 CB LYS A 15 6.276 0.513 -1.415 1.00 0.00 C ATOM 288 CG LYS A 15 6.510 2.018 -1.557 1.00 0.00 C ATOM 289 CD LYS A 15 7.417 2.540 -0.440 1.00 0.00 C ATOM 290 CE LYS A 15 7.049 3.975 -0.060 1.00 0.00 C ATOM 291 NZ LYS A 15 8.129 4.592 0.741 1.00 0.00 N ATOM 0 H LYS A 15 8.748 0.717 -1.644 1.00 0.00 H new ATOM 0 HA LYS A 15 7.024 -1.313 -2.150 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.215 0.293 -1.534 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.558 0.191 -0.413 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.962 2.229 -2.526 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.555 2.542 -1.530 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.331 1.895 0.434 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.457 2.501 -0.763 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.875 4.563 -0.961 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.119 3.980 0.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.863 5.566 0.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.276 4.040 1.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.009 4.605 0.186 1.00 0.00 H new ATOM 304 N LYS A 16 6.540 -1.314 -4.556 1.00 0.00 N ATOM 305 CA LYS A 16 6.031 -1.378 -5.914 1.00 0.00 C ATOM 306 C LYS A 16 4.524 -1.641 -5.878 1.00 0.00 C ATOM 307 O LYS A 16 4.016 -2.470 -6.631 1.00 0.00 O ATOM 308 CB LYS A 16 6.814 -2.408 -6.732 1.00 0.00 C ATOM 309 CG LYS A 16 6.894 -1.993 -8.203 1.00 0.00 C ATOM 310 CD LYS A 16 7.945 -0.901 -8.408 1.00 0.00 C ATOM 311 CE LYS A 16 7.567 0.012 -9.576 1.00 0.00 C ATOM 312 NZ LYS A 16 7.595 1.431 -9.155 1.00 0.00 N ATOM 0 H LYS A 16 6.907 -2.195 -4.196 1.00 0.00 H new ATOM 0 HA LYS A 16 6.177 -0.424 -6.420 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.820 -2.513 -6.325 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.334 -3.383 -6.651 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.141 -2.860 -8.816 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.921 -1.633 -8.537 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.043 -0.310 -7.497 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.916 -1.357 -8.598 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.259 -0.142 -10.404 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.572 -0.246 -9.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.336 2.037 -9.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.917 1.577 -8.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.551 1.678 -8.830 1.00 0.00 H new ATOM 325 N ARG A 17 3.852 -0.918 -4.994 1.00 0.00 N ATOM 326 CA ARG A 17 2.413 -1.061 -4.850 1.00 0.00 C ATOM 327 C ARG A 17 2.088 -2.163 -3.838 1.00 0.00 C ATOM 328 O ARG A 17 1.057 -2.825 -3.945 1.00 0.00 O ATOM 329 CB ARG A 17 1.755 -1.399 -6.189 1.00 0.00 C ATOM 330 CG ARG A 17 2.377 -0.585 -7.326 1.00 0.00 C ATOM 331 CD ARG A 17 1.321 0.268 -8.031 1.00 0.00 C ATOM 332 NE ARG A 17 1.802 0.660 -9.374 1.00 0.00 N ATOM 333 CZ ARG A 17 1.005 1.137 -10.355 1.00 0.00 C ATOM 334 NH1 ARG A 17 -0.320 1.283 -10.149 1.00 0.00 N ATOM 335 NH2 ARG A 17 1.543 1.456 -11.518 1.00 0.00 N ATOM 0 H ARG A 17 4.277 -0.232 -4.371 1.00 0.00 H new ATOM 0 HA ARG A 17 2.020 -0.108 -4.495 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.867 -2.463 -6.395 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.685 -1.196 -6.134 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.163 0.057 -6.930 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.846 -1.257 -8.045 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.389 -0.291 -8.118 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.105 1.157 -7.439 1.00 0.00 H new ATOM 0 HE ARG A 17 2.798 0.564 -9.572 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.727 1.033 -9.248 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.915 1.644 -10.895 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.546 1.341 -11.665 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.956 1.818 -12.270 1.00 0.00 H new ATOM 348 N VAL A 18 2.989 -2.326 -2.880 1.00 0.00 N ATOM 349 CA VAL A 18 2.811 -3.337 -1.851 1.00 0.00 C ATOM 350 C VAL A 18 1.553 -3.019 -1.042 1.00 0.00 C ATOM 351 O VAL A 18 0.660 -3.856 -0.923 1.00 0.00 O ATOM 352 CB VAL A 18 4.071 -3.429 -0.987 1.00 0.00 C ATOM 353 CG1 VAL A 18 4.322 -2.117 -0.242 1.00 0.00 C ATOM 354 CG2 VAL A 18 3.980 -4.605 -0.012 1.00 0.00 C ATOM 0 H VAL A 18 3.844 -1.776 -2.795 1.00 0.00 H new ATOM 0 HA VAL A 18 2.668 -4.320 -2.300 1.00 0.00 H new ATOM 0 HB VAL A 18 4.920 -3.605 -1.648 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.223 -2.210 0.364 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.450 -1.309 -0.962 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.472 -1.897 0.403 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.887 -4.649 0.591 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.117 -4.471 0.640 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.871 -5.534 -0.572 1.00 0.00 H new ATOM 364 N PHE A 19 1.523 -1.808 -0.506 1.00 0.00 N ATOM 365 CA PHE A 19 0.388 -1.369 0.288 1.00 0.00 C ATOM 366 C PHE A 19 -0.916 -1.493 -0.502 1.00 0.00 C ATOM 367 O PHE A 19 -2.000 -1.492 0.077 1.00 0.00 O ATOM 368 CB PHE A 19 0.625 0.103 0.632 1.00 0.00 C ATOM 369 CG PHE A 19 2.036 0.404 1.141 1.00 0.00 C ATOM 370 CD1 PHE A 19 2.598 -0.385 2.094 1.00 0.00 C ATOM 371 CD2 PHE A 19 2.729 1.462 0.639 1.00 0.00 C ATOM 372 CE1 PHE A 19 3.907 -0.106 2.567 1.00 0.00 C ATOM 373 CE2 PHE A 19 4.038 1.741 1.112 1.00 0.00 C ATOM 374 CZ PHE A 19 4.599 0.951 2.065 1.00 0.00 C ATOM 0 H PHE A 19 2.267 -1.117 -0.606 1.00 0.00 H new ATOM 0 HA PHE A 19 0.299 -1.986 1.182 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.433 0.708 -0.254 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.096 0.409 1.390 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.048 -1.225 2.492 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.283 2.089 -0.119 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.353 -0.733 3.325 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.588 2.581 0.715 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.595 1.163 2.424 1.00 0.00 H new ATOM 384 N ASN A 20 -0.767 -1.596 -1.815 1.00 0.00 N ATOM 385 CA ASN A 20 -1.919 -1.719 -2.692 1.00 0.00 C ATOM 386 C ASN A 20 -2.321 -3.192 -2.793 1.00 0.00 C ATOM 387 O ASN A 20 -3.487 -3.536 -2.601 1.00 0.00 O ATOM 388 CB ASN A 20 -1.596 -1.219 -4.101 1.00 0.00 C ATOM 389 CG ASN A 20 -2.789 -0.478 -4.707 1.00 0.00 C ATOM 390 OD1 ASN A 20 -3.818 -0.287 -4.080 1.00 0.00 O ATOM 391 ND2 ASN A 20 -2.596 -0.074 -5.959 1.00 0.00 N ATOM 0 H ASN A 20 0.134 -1.597 -2.292 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.727 -1.118 -2.274 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.731 -0.556 -4.066 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.326 -2.062 -4.737 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -3.334 0.429 -6.452 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.710 -0.267 -6.426 1.00 0.00 H new ATOM 398 N ASP A 21 -1.333 -4.023 -3.095 1.00 0.00 N ATOM 399 CA ASP A 21 -1.569 -5.450 -3.225 1.00 0.00 C ATOM 400 C ASP A 21 -1.387 -6.119 -1.861 1.00 0.00 C ATOM 401 O ASP A 21 -1.118 -7.317 -1.784 1.00 0.00 O ATOM 402 CB ASP A 21 -0.577 -6.087 -4.200 1.00 0.00 C ATOM 403 CG ASP A 21 -0.180 -5.205 -5.385 1.00 0.00 C ATOM 404 OD1 ASP A 21 1.000 -5.131 -5.759 1.00 0.00 O ATOM 405 OD2 ASP A 21 -1.153 -4.568 -5.941 1.00 0.00 O ATOM 0 H ASP A 21 -0.368 -3.734 -3.253 1.00 0.00 H new ATOM 0 HA ASP A 21 -2.583 -5.591 -3.600 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.324 -6.360 -3.651 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -1.009 -7.011 -4.583 1.00 0.00 H new ATOM 411 N ALA A 22 -1.541 -5.315 -0.818 1.00 0.00 N ATOM 412 CA ALA A 22 -1.397 -5.814 0.539 1.00 0.00 C ATOM 413 C ALA A 22 -1.982 -7.225 0.624 1.00 0.00 C ATOM 414 O ALA A 22 -1.498 -8.057 1.390 1.00 0.00 O ATOM 415 CB ALA A 22 -2.068 -4.845 1.514 1.00 0.00 C ATOM 0 H ALA A 22 -1.764 -4.322 -0.886 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.344 -5.876 0.815 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.960 -5.220 2.532 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.596 -3.865 1.436 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.127 -4.758 1.270 1.00 0.00 H new ATOM 421 N ARG A 23 -3.015 -7.453 -0.174 1.00 0.00 N ATOM 422 CA ARG A 23 -3.671 -8.748 -0.199 1.00 0.00 C ATOM 423 C ARG A 23 -5.080 -8.619 -0.781 1.00 0.00 C ATOM 424 O ARG A 23 -6.033 -9.174 -0.239 1.00 0.00 O ATOM 425 CB ARG A 23 -3.761 -9.347 1.206 1.00 0.00 C ATOM 426 CG ARG A 23 -4.096 -8.270 2.241 1.00 0.00 C ATOM 427 CD ARG A 23 -5.341 -8.650 3.044 1.00 0.00 C ATOM 428 NE ARG A 23 -4.947 -9.330 4.297 1.00 0.00 N ATOM 429 CZ ARG A 23 -4.422 -8.699 5.369 1.00 0.00 C ATOM 430 NH1 ARG A 23 -4.224 -7.364 5.348 1.00 0.00 N ATOM 431 NH2 ARG A 23 -4.106 -9.407 6.437 1.00 0.00 N ATOM 0 H ARG A 23 -3.414 -6.761 -0.809 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.074 -9.409 -0.827 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.524 -10.125 1.225 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.815 -9.822 1.464 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.251 -8.134 2.916 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.260 -7.316 1.739 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.923 -7.757 3.273 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.980 -9.304 2.451 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.080 -10.340 4.355 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.471 -6.825 4.518 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.827 -6.894 6.162 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.259 -10.415 6.444 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.708 -8.946 7.255 1.00 0.00 H new ATOM 444 N ASP A 24 -5.166 -7.881 -1.878 1.00 0.00 N ATOM 445 CA ASP A 24 -6.443 -7.671 -2.541 1.00 0.00 C ATOM 446 C ASP A 24 -6.203 -7.399 -4.027 1.00 0.00 C ATOM 447 O ASP A 24 -6.571 -8.207 -4.877 1.00 0.00 O ATOM 448 CB ASP A 24 -7.178 -6.466 -1.951 1.00 0.00 C ATOM 449 CG ASP A 24 -8.140 -6.791 -0.807 1.00 0.00 C ATOM 450 OD1 ASP A 24 -8.480 -5.922 0.008 1.00 0.00 O ATOM 451 OD2 ASP A 24 -8.553 -8.014 -0.773 1.00 0.00 O ATOM 0 H ASP A 24 -4.373 -7.421 -2.325 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.048 -8.567 -2.399 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.439 -5.749 -1.592 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.737 -5.975 -2.747 1.00 0.00 H new ATOM 457 N ILE A 25 -5.586 -6.256 -4.294 1.00 0.00 N ATOM 458 CA ILE A 25 -5.294 -5.866 -5.663 1.00 0.00 C ATOM 459 C ILE A 25 -5.015 -4.364 -5.712 1.00 0.00 C ATOM 460 O ILE A 25 -4.083 -3.922 -6.383 1.00 0.00 O ATOM 461 CB ILE A 25 -6.417 -6.315 -6.600 1.00 0.00 C ATOM 462 CG1 ILE A 25 -5.990 -7.533 -7.423 1.00 0.00 C ATOM 463 CG2 ILE A 25 -6.886 -5.160 -7.487 1.00 0.00 C ATOM 464 CD1 ILE A 25 -4.544 -7.392 -7.902 1.00 0.00 C ATOM 0 H ILE A 25 -5.281 -5.588 -3.586 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.395 -6.369 -6.019 1.00 0.00 H new ATOM 0 HB ILE A 25 -7.268 -6.620 -5.991 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.091 -8.436 -6.821 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.652 -7.646 -8.282 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -7.684 -5.506 -8.143 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -7.257 -4.348 -6.861 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -6.051 -4.802 -8.089 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.266 -8.271 -8.484 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.452 -6.501 -8.523 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.882 -7.304 -7.040 1.00 0.00 H new ATOM 476 N ILE A 26 -5.840 -3.617 -4.992 1.00 0.00 N ATOM 477 CA ILE A 26 -5.694 -2.172 -4.945 1.00 0.00 C ATOM 478 C ILE A 26 -5.909 -1.689 -3.510 1.00 0.00 C ATOM 479 O ILE A 26 -6.150 -0.505 -3.279 1.00 0.00 O ATOM 480 CB ILE A 26 -6.622 -1.507 -5.964 1.00 0.00 C ATOM 481 CG1 ILE A 26 -5.834 -1.003 -7.175 1.00 0.00 C ATOM 482 CG2 ILE A 26 -7.444 -0.394 -5.311 1.00 0.00 C ATOM 483 CD1 ILE A 26 -5.206 -2.167 -7.943 1.00 0.00 C ATOM 0 H ILE A 26 -6.612 -3.986 -4.436 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.683 -1.881 -5.231 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.325 -2.256 -6.327 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.495 -0.441 -7.835 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.054 -0.317 -6.846 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -8.095 0.063 -6.056 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -8.050 -0.813 -4.507 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.773 0.362 -4.903 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.652 -1.781 -8.799 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.527 -2.712 -7.287 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.991 -2.838 -8.292 1.00 0.00 H new ATOM 495 N GLN A 27 -5.815 -2.629 -2.582 1.00 0.00 N ATOM 496 CA GLN A 27 -5.996 -2.314 -1.175 1.00 0.00 C ATOM 497 C GLN A 27 -7.438 -1.873 -0.911 1.00 0.00 C ATOM 498 O GLN A 27 -7.772 -1.465 0.200 1.00 0.00 O ATOM 499 CB GLN A 27 -5.003 -1.242 -0.721 1.00 0.00 C ATOM 500 CG GLN A 27 -5.240 -0.859 0.742 1.00 0.00 C ATOM 501 CD GLN A 27 -4.010 -0.170 1.334 1.00 0.00 C ATOM 502 OE1 GLN A 27 -3.411 0.709 0.737 1.00 0.00 O ATOM 503 NE2 GLN A 27 -3.667 -0.616 2.539 1.00 0.00 N ATOM 0 H GLN A 27 -5.616 -3.610 -2.777 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.800 -3.214 -0.593 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.984 -1.610 -0.844 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.102 -0.359 -1.352 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.102 -0.196 0.813 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.476 -1.751 1.322 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.212 -1.355 2.983 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.859 -0.219 3.019 1.00 0.00 H new ATOM 512 N ARG A 28 -8.251 -1.970 -1.952 1.00 0.00 N ATOM 513 CA ARG A 28 -9.649 -1.587 -1.846 1.00 0.00 C ATOM 514 C ARG A 28 -10.272 -1.466 -3.238 1.00 0.00 C ATOM 515 O ARG A 28 -11.035 -0.537 -3.503 1.00 0.00 O ATOM 516 CB ARG A 28 -9.801 -0.254 -1.109 1.00 0.00 C ATOM 517 CG ARG A 28 -8.747 0.753 -1.575 1.00 0.00 C ATOM 518 CD ARG A 28 -7.931 1.279 -0.392 1.00 0.00 C ATOM 519 NE ARG A 28 -8.114 2.742 -0.263 1.00 0.00 N ATOM 520 CZ ARG A 28 -9.171 3.322 0.345 1.00 0.00 C ATOM 521 NH1 ARG A 28 -10.151 2.566 0.886 1.00 0.00 N ATOM 522 NH2 ARG A 28 -9.233 4.639 0.403 1.00 0.00 N ATOM 0 H ARG A 28 -7.969 -2.308 -2.872 1.00 0.00 H new ATOM 0 HA ARG A 28 -10.164 -2.363 -1.279 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -10.798 0.151 -1.283 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -9.706 -0.415 -0.035 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.082 0.281 -2.299 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -9.234 1.585 -2.084 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.244 0.782 0.526 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.876 1.047 -0.536 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.397 3.350 -0.658 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.096 1.549 0.837 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.946 3.012 1.343 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.489 5.203 -0.008 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.025 5.093 0.859 1.00 0.00 H new ATOM 535 N MET A 29 -9.924 -2.417 -4.093 1.00 0.00 N ATOM 536 CA MET A 29 -10.441 -2.428 -5.451 1.00 0.00 C ATOM 537 C MET A 29 -11.949 -2.680 -5.462 1.00 0.00 C ATOM 538 O MET A 29 -12.502 -3.115 -6.472 1.00 0.00 O ATOM 539 CB MET A 29 -9.734 -3.521 -6.257 1.00 0.00 C ATOM 540 CG MET A 29 -10.378 -4.886 -6.011 1.00 0.00 C ATOM 541 SD MET A 29 -11.278 -5.406 -7.462 1.00 0.00 S ATOM 542 CE MET A 29 -12.471 -6.501 -6.711 1.00 0.00 C ATOM 0 H MET A 29 -9.290 -3.185 -3.872 1.00 0.00 H new ATOM 0 HA MET A 29 -10.252 -1.453 -5.900 1.00 0.00 H new ATOM 0 HB2 MET A 29 -9.778 -3.280 -7.319 1.00 0.00 H new ATOM 0 HB3 MET A 29 -8.680 -3.557 -5.981 1.00 0.00 H new ATOM 0 HG2 MET A 29 -9.611 -5.621 -5.766 1.00 0.00 H new ATOM 0 HG3 MET A 29 -11.051 -4.831 -5.156 1.00 0.00 H new ATOM 0 HE1 MET A 29 -13.119 -6.917 -7.482 1.00 0.00 H new ATOM 0 HE2 MET A 29 -11.950 -7.310 -6.199 1.00 0.00 H new ATOM 0 HE3 MET A 29 -13.073 -5.945 -5.992 1.00 0.00 H new ATOM 552 N HIS A 30 -12.573 -2.397 -4.328 1.00 0.00 N ATOM 553 CA HIS A 30 -14.007 -2.587 -4.195 1.00 0.00 C ATOM 554 C HIS A 30 -14.289 -3.981 -3.628 1.00 0.00 C ATOM 555 O HIS A 30 -15.226 -4.651 -4.058 1.00 0.00 O ATOM 556 CB HIS A 30 -14.715 -2.336 -5.528 1.00 0.00 C ATOM 557 CG HIS A 30 -16.158 -1.916 -5.386 1.00 0.00 C ATOM 558 ND1 HIS A 30 -16.579 -0.977 -4.462 1.00 0.00 N ATOM 559 CD2 HIS A 30 -17.273 -2.318 -6.062 1.00 0.00 C ATOM 560 CE1 HIS A 30 -17.891 -0.828 -4.583 1.00 0.00 C ATOM 561 NE2 HIS A 30 -18.318 -1.660 -5.576 1.00 0.00 N ATOM 0 H HIS A 30 -12.111 -2.037 -3.493 1.00 0.00 H new ATOM 0 HA HIS A 30 -14.410 -1.857 -3.493 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -14.174 -1.564 -6.075 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -14.669 -3.244 -6.129 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -17.300 -3.048 -6.858 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -18.512 -0.165 -3.999 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -19.282 -1.760 -5.893 1.00 0.00 H new ATOM 569 N LEU A 31 -13.461 -4.373 -2.671 1.00 0.00 N ATOM 570 CA LEU A 31 -13.609 -5.674 -2.041 1.00 0.00 C ATOM 571 C LEU A 31 -14.617 -5.568 -0.894 1.00 0.00 C ATOM 572 O LEU A 31 -15.823 -5.511 -1.126 1.00 0.00 O ATOM 573 CB LEU A 31 -12.246 -6.221 -1.613 1.00 0.00 C ATOM 574 CG LEU A 31 -11.491 -7.037 -2.664 1.00 0.00 C ATOM 575 CD1 LEU A 31 -10.077 -6.490 -2.872 1.00 0.00 C ATOM 576 CD2 LEU A 31 -11.483 -8.524 -2.302 1.00 0.00 C ATOM 0 H LEU A 31 -12.686 -3.813 -2.317 1.00 0.00 H new ATOM 0 HA LEU A 31 -14.008 -6.398 -2.751 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -11.618 -5.382 -1.313 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -12.388 -6.845 -0.730 1.00 0.00 H new ATOM 0 HG LEU A 31 -12.017 -6.940 -3.614 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.562 -7.088 -3.624 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -10.133 -5.455 -3.208 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.527 -6.537 -1.932 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -10.940 -9.081 -3.065 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.995 -8.661 -1.337 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -12.508 -8.890 -2.246 1.00 0.00 H new ATOM 588 N ARG A 32 -14.085 -5.547 0.319 1.00 0.00 N ATOM 589 CA ARG A 32 -14.921 -5.449 1.502 1.00 0.00 C ATOM 590 C ARG A 32 -15.131 -6.833 2.120 1.00 0.00 C ATOM 591 O ARG A 32 -15.954 -6.997 3.020 1.00 0.00 O ATOM 592 CB ARG A 32 -16.283 -4.838 1.165 1.00 0.00 C ATOM 593 CG ARG A 32 -16.953 -4.267 2.416 1.00 0.00 C ATOM 594 CD ARG A 32 -16.692 -2.765 2.541 1.00 0.00 C ATOM 595 NE ARG A 32 -17.628 -2.014 1.675 1.00 0.00 N ATOM 596 CZ ARG A 32 -17.540 -0.688 1.435 1.00 0.00 C ATOM 597 NH1 ARG A 32 -16.556 0.046 1.997 1.00 0.00 N ATOM 598 NH2 ARG A 32 -18.431 -0.120 0.644 1.00 0.00 N ATOM 0 H ARG A 32 -13.084 -5.596 0.508 1.00 0.00 H new ATOM 0 HA ARG A 32 -14.411 -4.802 2.215 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -16.158 -4.049 0.423 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -16.925 -5.597 0.718 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -18.027 -4.451 2.374 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -16.576 -4.780 3.301 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -16.813 -2.452 3.578 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -15.663 -2.542 2.258 1.00 0.00 H new ATOM 0 HE ARG A 32 -18.388 -2.531 1.231 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -15.872 -0.401 2.608 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -16.497 1.047 1.811 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -19.172 -0.682 0.224 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -18.379 0.880 0.453 1.00 0.00 H new ATOM 611 N GLN A 33 -14.372 -7.793 1.613 1.00 0.00 N ATOM 612 CA GLN A 33 -14.465 -9.158 2.103 1.00 0.00 C ATOM 613 C GLN A 33 -13.365 -10.021 1.482 1.00 0.00 C ATOM 614 O GLN A 33 -13.545 -10.581 0.403 1.00 0.00 O ATOM 615 CB GLN A 33 -15.848 -9.749 1.824 1.00 0.00 C ATOM 616 CG GLN A 33 -16.088 -9.894 0.321 1.00 0.00 C ATOM 617 CD GLN A 33 -15.678 -8.624 -0.426 1.00 0.00 C ATOM 618 OE1 GLN A 33 -14.396 -8.593 -0.778 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 -16.474 -7.730 -0.667 1.00 0.00 N flip ATOM 0 H GLN A 33 -13.690 -7.653 0.868 1.00 0.00 H new ATOM 0 HA GLN A 33 -14.324 -9.145 3.184 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -15.935 -10.723 2.306 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -16.616 -9.109 2.259 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -15.521 -10.743 -0.061 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -17.141 -10.105 0.136 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -17.445 -7.818 -0.368 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -16.168 -6.896 -1.167 1.00 0.00 H new ATOM 628 N TYR A 34 -12.247 -10.100 2.191 1.00 0.00 N ATOM 629 CA TYR A 34 -11.118 -10.885 1.723 1.00 0.00 C ATOM 630 C TYR A 34 -11.270 -12.355 2.118 1.00 0.00 C ATOM 631 O TYR A 34 -10.317 -12.980 2.579 1.00 0.00 O ATOM 632 CB TYR A 34 -9.885 -10.307 2.420 1.00 0.00 C ATOM 633 CG TYR A 34 -9.677 -10.823 3.846 1.00 0.00 C ATOM 634 CD1 TYR A 34 -10.759 -11.244 4.591 1.00 0.00 C ATOM 635 CD2 TYR A 34 -8.407 -10.867 4.385 1.00 0.00 C ATOM 636 CE1 TYR A 34 -10.563 -11.729 5.934 1.00 0.00 C ATOM 637 CE2 TYR A 34 -8.212 -11.352 5.726 1.00 0.00 C ATOM 638 CZ TYR A 34 -9.300 -11.760 6.434 1.00 0.00 C ATOM 639 OH TYR A 34 -9.115 -12.218 7.702 1.00 0.00 O ATOM 0 H TYR A 34 -12.100 -9.633 3.086 1.00 0.00 H new ATOM 0 HA TYR A 34 -11.044 -10.840 0.636 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -9.001 -10.542 1.827 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -9.971 -9.221 2.447 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -11.752 -11.210 4.168 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -7.560 -10.538 3.801 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -11.401 -12.060 6.529 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -7.224 -11.391 6.161 1.00 0.00 H new ATOM 0 HH TYR A 34 -8.162 -12.184 7.926 1.00 0.00 H new ATOM 649 N GLU A 35 -12.479 -12.865 1.924 1.00 0.00 N ATOM 650 CA GLU A 35 -12.768 -14.249 2.254 1.00 0.00 C ATOM 651 C GLU A 35 -11.819 -15.184 1.502 1.00 0.00 C ATOM 652 O GLU A 35 -10.762 -14.760 1.036 1.00 0.00 O ATOM 653 CB GLU A 35 -14.228 -14.592 1.951 1.00 0.00 C ATOM 654 CG GLU A 35 -14.819 -15.488 3.042 1.00 0.00 C ATOM 655 CD GLU A 35 -16.055 -16.230 2.531 1.00 0.00 C ATOM 656 OE1 GLU A 35 -16.191 -16.447 1.318 1.00 0.00 O ATOM 657 OE2 GLU A 35 -16.892 -16.589 3.445 1.00 0.00 O ATOM 0 H GLU A 35 -13.268 -12.344 1.543 1.00 0.00 H new ATOM 0 HA GLU A 35 -12.611 -14.387 3.324 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -14.812 -13.675 1.873 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -14.294 -15.095 0.987 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -14.070 -16.207 3.373 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -15.086 -14.884 3.909 1.00 0.00 H new ATOM 665 N LEU A 36 -12.229 -16.441 1.407 1.00 0.00 N ATOM 666 CA LEU A 36 -11.428 -17.440 0.719 1.00 0.00 C ATOM 667 C LEU A 36 -10.753 -16.798 -0.495 1.00 0.00 C ATOM 668 O LEU A 36 -9.635 -17.164 -0.853 1.00 0.00 O ATOM 669 CB LEU A 36 -12.279 -18.663 0.374 1.00 0.00 C ATOM 670 CG LEU A 36 -13.350 -18.455 -0.699 1.00 0.00 C ATOM 671 CD1 LEU A 36 -13.001 -19.218 -1.978 1.00 0.00 C ATOM 672 CD2 LEU A 36 -14.737 -18.828 -0.170 1.00 0.00 C ATOM 0 H LEU A 36 -13.105 -16.790 1.795 1.00 0.00 H new ATOM 0 HA LEU A 36 -10.634 -17.806 1.369 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -11.614 -19.462 0.046 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -12.768 -19.009 1.285 1.00 0.00 H new ATOM 0 HG LEU A 36 -13.376 -17.395 -0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -13.779 -19.053 -2.724 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -12.046 -18.862 -2.365 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -12.930 -20.283 -1.758 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -15.479 -18.671 -0.953 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -14.742 -19.876 0.130 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -14.979 -18.203 0.690 1.00 0.00 H new ATOM 684 N LEU A 37 -11.461 -15.852 -1.094 1.00 0.00 N ATOM 685 CA LEU A 37 -10.944 -15.156 -2.260 1.00 0.00 C ATOM 686 C LEU A 37 -9.443 -14.918 -2.082 1.00 0.00 C ATOM 687 O LEU A 37 -8.624 -15.630 -2.661 1.00 0.00 O ATOM 688 CB LEU A 37 -11.743 -13.878 -2.520 1.00 0.00 C ATOM 689 CG LEU A 37 -12.569 -13.853 -3.808 1.00 0.00 C ATOM 690 CD1 LEU A 37 -13.544 -12.675 -3.810 1.00 0.00 C ATOM 691 CD2 LEU A 37 -11.662 -13.849 -5.040 1.00 0.00 C ATOM 0 H LEU A 37 -12.388 -15.551 -0.794 1.00 0.00 H new ATOM 0 HA LEU A 37 -11.067 -15.767 -3.154 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -12.415 -13.716 -1.678 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -11.049 -13.037 -2.540 1.00 0.00 H new ATOM 0 HG LEU A 37 -13.165 -14.764 -3.850 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -14.119 -12.680 -4.736 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -14.222 -12.763 -2.961 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -12.987 -11.741 -3.734 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -12.274 -13.831 -5.942 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -11.022 -12.967 -5.018 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -11.043 -14.746 -5.039 1.00 0.00 H new TER 703 LEU A 37