USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=5 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+ 169:sc= 0 (180deg=-0.107) USER MOD Single : A 2 GLN : amide:sc= -0.706 K(o=-0.71,f=-1.9!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.0233 X(o=-0.023,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.0828 X(o=-0.083,f=-0.011) USER MOD Single : A 12 MET CE :methyl -143:sc= -1.01 (180deg=-2.89!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -6.29! C(o=-6.3!,f=-12!) USER MOD Single : A 27 GLN : amide:sc= -1.26! C(o=-1.3!,f=-5.6!) USER MOD Single : A 29 MET CE :methyl 175:sc= 0 (180deg=-0.0257) USER MOD Single : A 30 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.27) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.518 F(o=-3,f=-0.52) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.508 -17.802 3.769 1.00 0.00 N ATOM 2 CA ARG A 1 10.956 -18.604 2.691 1.00 0.00 C ATOM 3 C ARG A 1 9.807 -17.857 2.009 1.00 0.00 C ATOM 4 O ARG A 1 8.752 -18.435 1.752 1.00 0.00 O ATOM 5 CB ARG A 1 10.443 -19.949 3.211 1.00 0.00 C ATOM 6 CG ARG A 1 11.565 -20.987 3.245 1.00 0.00 C ATOM 7 CD ARG A 1 11.047 -22.339 3.740 1.00 0.00 C ATOM 8 NE ARG A 1 11.705 -23.437 2.997 1.00 0.00 N ATOM 9 CZ ARG A 1 11.254 -24.709 2.968 1.00 0.00 C ATOM 10 NH1 ARG A 1 10.135 -25.054 3.642 1.00 0.00 N ATOM 11 NH2 ARG A 1 11.921 -25.609 2.272 1.00 0.00 N ATOM 0 H1 ARG A 1 12.154 -18.384 4.340 1.00 0.00 H new ATOM 0 H2 ARG A 1 12.030 -16.996 3.370 1.00 0.00 H new ATOM 0 H3 ARG A 1 10.736 -17.450 4.371 1.00 0.00 H new ATOM 0 HA ARG A 1 11.754 -18.786 1.971 1.00 0.00 H new ATOM 0 HB2 ARG A 1 10.029 -19.822 4.212 1.00 0.00 H new ATOM 0 HB3 ARG A 1 9.633 -20.304 2.574 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.991 -21.100 2.248 1.00 0.00 H new ATOM 0 HG3 ARG A 1 12.367 -20.640 3.897 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.242 -22.444 4.807 1.00 0.00 H new ATOM 0 HD3 ARG A 1 9.967 -22.395 3.606 1.00 0.00 H new ATOM 0 HE ARG A 1 12.553 -23.219 2.474 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.625 -24.351 4.177 1.00 0.00 H new ATOM 0 HH12 ARG A 1 9.800 -26.017 3.615 1.00 0.00 H new ATOM 0 HH21 ARG A 1 12.765 -25.340 1.766 1.00 0.00 H new ATOM 0 HH22 ARG A 1 11.593 -26.574 2.240 1.00 0.00 H new ATOM 24 N GLN A 2 10.052 -16.584 1.734 1.00 0.00 N ATOM 25 CA GLN A 2 9.051 -15.753 1.087 1.00 0.00 C ATOM 26 C GLN A 2 9.635 -15.099 -0.167 1.00 0.00 C ATOM 27 O GLN A 2 9.827 -13.884 -0.205 1.00 0.00 O ATOM 28 CB GLN A 2 8.507 -14.698 2.053 1.00 0.00 C ATOM 29 CG GLN A 2 7.906 -15.353 3.298 1.00 0.00 C ATOM 30 CD GLN A 2 6.474 -14.870 3.535 1.00 0.00 C ATOM 31 OE1 GLN A 2 5.670 -14.758 2.624 1.00 0.00 O ATOM 32 NE2 GLN A 2 6.201 -14.592 4.807 1.00 0.00 N ATOM 0 H GLN A 2 10.929 -16.108 1.947 1.00 0.00 H new ATOM 0 HA GLN A 2 8.217 -16.388 0.787 1.00 0.00 H new ATOM 0 HB2 GLN A 2 9.309 -14.020 2.346 1.00 0.00 H new ATOM 0 HB3 GLN A 2 7.748 -14.097 1.551 1.00 0.00 H new ATOM 0 HG2 GLN A 2 7.913 -16.437 3.182 1.00 0.00 H new ATOM 0 HG3 GLN A 2 8.520 -15.121 4.168 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.921 -14.708 5.520 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.272 -14.263 5.069 1.00 0.00 H new ATOM 41 N ILE A 3 9.900 -15.933 -1.162 1.00 0.00 N ATOM 42 CA ILE A 3 10.459 -15.451 -2.414 1.00 0.00 C ATOM 43 C ILE A 3 9.325 -15.196 -3.409 1.00 0.00 C ATOM 44 O ILE A 3 9.571 -14.824 -4.554 1.00 0.00 O ATOM 45 CB ILE A 3 11.526 -16.416 -2.932 1.00 0.00 C ATOM 46 CG1 ILE A 3 11.969 -17.385 -1.833 1.00 0.00 C ATOM 47 CG2 ILE A 3 12.709 -15.655 -3.534 1.00 0.00 C ATOM 48 CD1 ILE A 3 11.082 -18.633 -1.813 1.00 0.00 C ATOM 0 H ILE A 3 9.738 -16.939 -1.127 1.00 0.00 H new ATOM 0 HA ILE A 3 10.970 -14.500 -2.262 1.00 0.00 H new ATOM 0 HB ILE A 3 11.086 -17.013 -3.731 1.00 0.00 H new ATOM 0 HG12 ILE A 3 13.007 -17.675 -1.995 1.00 0.00 H new ATOM 0 HG13 ILE A 3 11.925 -16.887 -0.864 1.00 0.00 H new ATOM 0 HG21 ILE A 3 13.453 -16.365 -3.895 1.00 0.00 H new ATOM 0 HG22 ILE A 3 12.362 -15.040 -4.364 1.00 0.00 H new ATOM 0 HG23 ILE A 3 13.156 -15.016 -2.772 1.00 0.00 H new ATOM 0 HD11 ILE A 3 11.418 -19.305 -1.023 1.00 0.00 H new ATOM 0 HD12 ILE A 3 10.048 -18.342 -1.627 1.00 0.00 H new ATOM 0 HD13 ILE A 3 11.148 -19.142 -2.775 1.00 0.00 H new ATOM 60 N LYS A 4 8.106 -15.407 -2.934 1.00 0.00 N ATOM 61 CA LYS A 4 6.933 -15.206 -3.767 1.00 0.00 C ATOM 62 C LYS A 4 6.406 -13.784 -3.563 1.00 0.00 C ATOM 63 O LYS A 4 5.347 -13.431 -4.079 1.00 0.00 O ATOM 64 CB LYS A 4 5.891 -16.293 -3.498 1.00 0.00 C ATOM 65 CG LYS A 4 6.473 -17.686 -3.750 1.00 0.00 C ATOM 66 CD LYS A 4 5.460 -18.776 -3.399 1.00 0.00 C ATOM 67 CE LYS A 4 5.976 -20.157 -3.805 1.00 0.00 C ATOM 68 NZ LYS A 4 5.155 -21.222 -3.186 1.00 0.00 N ATOM 0 H LYS A 4 7.906 -15.715 -1.983 1.00 0.00 H new ATOM 0 HA LYS A 4 7.194 -15.302 -4.821 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.543 -16.221 -2.467 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.023 -16.136 -4.139 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.764 -17.778 -4.796 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.377 -17.819 -3.155 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.260 -18.760 -2.328 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.515 -18.575 -3.903 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.952 -20.256 -4.890 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.016 -20.267 -3.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.520 -22.153 -3.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.199 -21.137 -2.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.168 -21.126 -3.499 1.00 0.00 H new ATOM 81 N ILE A 5 7.168 -13.008 -2.807 1.00 0.00 N ATOM 82 CA ILE A 5 6.790 -11.633 -2.528 1.00 0.00 C ATOM 83 C ILE A 5 7.388 -10.717 -3.599 1.00 0.00 C ATOM 84 O ILE A 5 7.880 -9.633 -3.289 1.00 0.00 O ATOM 85 CB ILE A 5 7.185 -11.248 -1.100 1.00 0.00 C ATOM 86 CG1 ILE A 5 6.896 -12.391 -0.125 1.00 0.00 C ATOM 87 CG2 ILE A 5 6.503 -9.946 -0.675 1.00 0.00 C ATOM 88 CD1 ILE A 5 5.412 -12.439 0.241 1.00 0.00 C ATOM 0 H ILE A 5 8.045 -13.305 -2.379 1.00 0.00 H new ATOM 0 HA ILE A 5 5.707 -11.518 -2.577 1.00 0.00 H new ATOM 0 HB ILE A 5 8.260 -11.070 -1.079 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.194 -13.339 -0.572 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.493 -12.263 0.778 1.00 0.00 H new ATOM 0 HG21 ILE A 5 6.800 -9.695 0.343 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.801 -9.143 -1.349 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.421 -10.072 -0.716 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.235 -13.261 0.935 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.122 -11.499 0.710 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.820 -12.592 -0.661 1.00 0.00 H new ATOM 100 N TRP A 6 7.325 -11.187 -4.836 1.00 0.00 N ATOM 101 CA TRP A 6 7.852 -10.424 -5.954 1.00 0.00 C ATOM 102 C TRP A 6 7.346 -8.985 -5.827 1.00 0.00 C ATOM 103 O TRP A 6 7.985 -8.053 -6.310 1.00 0.00 O ATOM 104 CB TRP A 6 7.478 -11.074 -7.287 1.00 0.00 C ATOM 105 CG TRP A 6 7.498 -12.603 -7.261 1.00 0.00 C ATOM 106 CD1 TRP A 6 8.550 -13.417 -7.429 1.00 0.00 C ATOM 107 CD2 TRP A 6 6.368 -13.475 -7.047 1.00 0.00 C ATOM 108 NE1 TRP A 6 8.181 -14.744 -7.339 1.00 0.00 N ATOM 109 CE2 TRP A 6 6.813 -14.780 -7.099 1.00 0.00 C ATOM 110 CE3 TRP A 6 5.015 -13.171 -6.817 1.00 0.00 C ATOM 111 CZ2 TRP A 6 5.969 -15.885 -6.931 1.00 0.00 C ATOM 112 CZ3 TRP A 6 4.185 -14.285 -6.650 1.00 0.00 C ATOM 113 CH2 TRP A 6 4.616 -15.605 -6.700 1.00 0.00 C ATOM 0 H TRP A 6 6.917 -12.087 -5.089 1.00 0.00 H new ATOM 0 HA TRP A 6 8.942 -10.412 -5.932 1.00 0.00 H new ATOM 0 HB2 TRP A 6 6.482 -10.739 -7.576 1.00 0.00 H new ATOM 0 HB3 TRP A 6 8.167 -10.725 -8.056 1.00 0.00 H new ATOM 0 HD1 TRP A 6 9.559 -13.077 -7.612 1.00 0.00 H new ATOM 0 HE1 TRP A 6 8.799 -15.550 -7.432 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.645 -12.157 -6.773 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 6.341 -16.898 -6.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.135 -14.106 -6.470 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.911 -16.411 -6.561 1.00 0.00 H new ATOM 124 N PHE A 7 6.201 -8.851 -5.173 1.00 0.00 N ATOM 125 CA PHE A 7 5.601 -7.543 -4.975 1.00 0.00 C ATOM 126 C PHE A 7 6.129 -6.883 -3.699 1.00 0.00 C ATOM 127 O PHE A 7 5.387 -6.198 -2.998 1.00 0.00 O ATOM 128 CB PHE A 7 4.092 -7.758 -4.837 1.00 0.00 C ATOM 129 CG PHE A 7 3.388 -8.094 -6.153 1.00 0.00 C ATOM 130 CD1 PHE A 7 3.193 -7.123 -7.086 1.00 0.00 C ATOM 131 CD2 PHE A 7 2.959 -9.362 -6.392 1.00 0.00 C ATOM 132 CE1 PHE A 7 2.539 -7.434 -8.308 1.00 0.00 C ATOM 133 CE2 PHE A 7 2.305 -9.673 -7.614 1.00 0.00 C ATOM 134 CZ PHE A 7 2.109 -8.702 -8.545 1.00 0.00 C ATOM 0 H PHE A 7 5.673 -9.627 -4.774 1.00 0.00 H new ATOM 0 HA PHE A 7 5.844 -6.893 -5.815 1.00 0.00 H new ATOM 0 HB2 PHE A 7 3.914 -8.564 -4.126 1.00 0.00 H new ATOM 0 HB3 PHE A 7 3.644 -6.857 -4.417 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.535 -6.116 -6.898 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.116 -10.133 -5.652 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.383 -6.664 -9.049 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.964 -10.680 -7.803 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.611 -8.938 -9.474 1.00 0.00 H new ATOM 144 N GLN A 8 7.407 -7.115 -3.438 1.00 0.00 N ATOM 145 CA GLN A 8 8.043 -6.553 -2.259 1.00 0.00 C ATOM 146 C GLN A 8 9.526 -6.926 -2.227 1.00 0.00 C ATOM 147 O GLN A 8 10.089 -7.158 -1.157 1.00 0.00 O ATOM 148 CB GLN A 8 7.335 -7.012 -0.982 1.00 0.00 C ATOM 149 CG GLN A 8 7.383 -5.924 0.092 1.00 0.00 C ATOM 150 CD GLN A 8 6.995 -6.488 1.461 1.00 0.00 C ATOM 151 OE1 GLN A 8 5.925 -7.039 1.653 1.00 0.00 O ATOM 152 NE2 GLN A 8 7.923 -6.317 2.399 1.00 0.00 N ATOM 0 H GLN A 8 8.019 -7.684 -4.023 1.00 0.00 H new ATOM 0 HA GLN A 8 7.962 -5.467 -2.310 1.00 0.00 H new ATOM 0 HB2 GLN A 8 6.298 -7.261 -1.206 1.00 0.00 H new ATOM 0 HB3 GLN A 8 7.807 -7.920 -0.606 1.00 0.00 H new ATOM 0 HG2 GLN A 8 8.386 -5.500 0.140 1.00 0.00 H new ATOM 0 HG3 GLN A 8 6.706 -5.113 -0.176 1.00 0.00 H new ATOM 0 HE21 GLN A 8 8.799 -5.846 2.170 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.759 -6.657 3.347 1.00 0.00 H new ATOM 161 N ASN A 9 10.118 -6.972 -3.411 1.00 0.00 N ATOM 162 CA ASN A 9 11.525 -7.313 -3.533 1.00 0.00 C ATOM 163 C ASN A 9 12.242 -6.224 -4.333 1.00 0.00 C ATOM 164 O ASN A 9 12.146 -6.185 -5.559 1.00 0.00 O ATOM 165 CB ASN A 9 11.709 -8.640 -4.271 1.00 0.00 C ATOM 166 CG ASN A 9 12.251 -9.719 -3.332 1.00 0.00 C ATOM 167 OD1 ASN A 9 13.245 -10.373 -3.603 1.00 0.00 O ATOM 168 ND2 ASN A 9 11.547 -9.869 -2.214 1.00 0.00 N ATOM 0 H ASN A 9 9.648 -6.779 -4.296 1.00 0.00 H new ATOM 0 HA ASN A 9 11.939 -7.399 -2.528 1.00 0.00 H new ATOM 0 HB2 ASN A 9 10.756 -8.963 -4.690 1.00 0.00 H new ATOM 0 HB3 ASN A 9 12.394 -8.503 -5.107 1.00 0.00 H new ATOM 0 HD21 ASN A 9 11.830 -10.564 -1.523 1.00 0.00 H new ATOM 0 HD22 ASN A 9 10.724 -9.289 -2.048 1.00 0.00 H new ATOM 175 N ARG A 10 12.945 -5.367 -3.608 1.00 0.00 N ATOM 176 CA ARG A 10 13.678 -4.280 -4.235 1.00 0.00 C ATOM 177 C ARG A 10 14.569 -3.578 -3.208 1.00 0.00 C ATOM 178 O ARG A 10 15.683 -3.164 -3.527 1.00 0.00 O ATOM 179 CB ARG A 10 12.724 -3.258 -4.855 1.00 0.00 C ATOM 180 CG ARG A 10 11.648 -2.834 -3.853 1.00 0.00 C ATOM 181 CD ARG A 10 10.515 -3.860 -3.798 1.00 0.00 C ATOM 182 NE ARG A 10 10.178 -4.316 -5.165 1.00 0.00 N ATOM 183 CZ ARG A 10 9.588 -3.538 -6.098 1.00 0.00 C ATOM 184 NH1 ARG A 10 9.266 -2.257 -5.818 1.00 0.00 N ATOM 185 NH2 ARG A 10 9.332 -4.049 -7.288 1.00 0.00 N ATOM 0 H ARG A 10 13.023 -5.403 -2.592 1.00 0.00 H new ATOM 0 HA ARG A 10 14.296 -4.709 -5.024 1.00 0.00 H new ATOM 0 HB2 ARG A 10 13.286 -2.383 -5.183 1.00 0.00 H new ATOM 0 HB3 ARG A 10 12.253 -3.685 -5.741 1.00 0.00 H new ATOM 0 HG2 ARG A 10 12.091 -2.723 -2.863 1.00 0.00 H new ATOM 0 HG3 ARG A 10 11.248 -1.860 -4.134 1.00 0.00 H new ATOM 0 HD2 ARG A 10 10.813 -4.711 -3.185 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.637 -3.419 -3.326 1.00 0.00 H new ATOM 0 HE ARG A 10 10.405 -5.278 -5.418 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.468 -1.870 -4.896 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.821 -1.676 -6.528 1.00 0.00 H new ATOM 0 HH21 ARG A 10 9.579 -5.017 -7.491 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.887 -3.475 -8.004 1.00 0.00 H new ATOM 198 N ARG A 11 14.045 -3.466 -1.996 1.00 0.00 N ATOM 199 CA ARG A 11 14.779 -2.822 -0.920 1.00 0.00 C ATOM 200 C ARG A 11 14.883 -1.317 -1.176 1.00 0.00 C ATOM 201 O ARG A 11 14.687 -0.514 -0.265 1.00 0.00 O ATOM 202 CB ARG A 11 16.186 -3.407 -0.785 1.00 0.00 C ATOM 203 CG ARG A 11 16.892 -2.859 0.457 1.00 0.00 C ATOM 204 CD ARG A 11 16.577 -3.712 1.688 1.00 0.00 C ATOM 205 NE ARG A 11 17.795 -3.879 2.512 1.00 0.00 N ATOM 206 CZ ARG A 11 17.791 -4.324 3.786 1.00 0.00 C ATOM 207 NH1 ARG A 11 16.631 -4.651 4.394 1.00 0.00 N ATOM 208 NH2 ARG A 11 18.938 -4.436 4.430 1.00 0.00 N ATOM 0 H ARG A 11 13.121 -3.810 -1.735 1.00 0.00 H new ATOM 0 HA ARG A 11 14.233 -3.001 0.007 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.127 -4.494 -0.724 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.770 -3.168 -1.674 1.00 0.00 H new ATOM 0 HG2 ARG A 11 17.969 -2.840 0.289 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.579 -1.830 0.633 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.791 -3.239 2.277 1.00 0.00 H new ATOM 0 HD3 ARG A 11 16.201 -4.687 1.379 1.00 0.00 H new ATOM 0 HE ARG A 11 18.693 -3.643 2.091 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.749 -4.563 3.890 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.637 -4.987 5.357 1.00 0.00 H new ATOM 0 HH21 ARG A 11 19.811 -4.188 3.964 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.951 -4.771 5.393 1.00 0.00 H new ATOM 221 N MET A 12 15.192 -0.980 -2.420 1.00 0.00 N ATOM 222 CA MET A 12 15.324 0.414 -2.807 1.00 0.00 C ATOM 223 C MET A 12 13.953 1.077 -2.946 1.00 0.00 C ATOM 224 O MET A 12 13.854 2.222 -3.385 1.00 0.00 O ATOM 225 CB MET A 12 16.073 0.505 -4.138 1.00 0.00 C ATOM 226 CG MET A 12 17.483 1.066 -3.936 1.00 0.00 C ATOM 227 SD MET A 12 18.549 -0.195 -3.257 1.00 0.00 S ATOM 228 CE MET A 12 18.310 0.103 -1.514 1.00 0.00 C ATOM 0 H MET A 12 15.355 -1.649 -3.173 1.00 0.00 H new ATOM 0 HA MET A 12 15.881 0.936 -2.029 1.00 0.00 H new ATOM 0 HB2 MET A 12 16.133 -0.483 -4.594 1.00 0.00 H new ATOM 0 HB3 MET A 12 15.520 1.142 -4.828 1.00 0.00 H new ATOM 0 HG2 MET A 12 17.883 1.419 -4.887 1.00 0.00 H new ATOM 0 HG3 MET A 12 17.449 1.925 -3.266 1.00 0.00 H new ATOM 0 HE1 MET A 12 19.251 -0.051 -0.986 1.00 0.00 H new ATOM 0 HE2 MET A 12 17.973 1.128 -1.363 1.00 0.00 H new ATOM 0 HE3 MET A 12 17.560 -0.587 -1.126 1.00 0.00 H new ATOM 238 N LYS A 13 12.928 0.329 -2.564 1.00 0.00 N ATOM 239 CA LYS A 13 11.566 0.830 -2.641 1.00 0.00 C ATOM 240 C LYS A 13 10.597 -0.270 -2.205 1.00 0.00 C ATOM 241 O LYS A 13 9.787 -0.741 -3.002 1.00 0.00 O ATOM 242 CB LYS A 13 11.278 1.386 -4.037 1.00 0.00 C ATOM 243 CG LYS A 13 10.626 2.769 -3.953 1.00 0.00 C ATOM 244 CD LYS A 13 11.677 3.876 -4.064 1.00 0.00 C ATOM 245 CE LYS A 13 11.051 5.175 -4.576 1.00 0.00 C ATOM 246 NZ LYS A 13 10.660 6.044 -3.444 1.00 0.00 N ATOM 0 H LYS A 13 13.013 -0.620 -2.200 1.00 0.00 H new ATOM 0 HA LYS A 13 11.428 1.666 -1.955 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.206 1.451 -4.605 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.622 0.703 -4.576 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.891 2.878 -4.751 1.00 0.00 H new ATOM 0 HG3 LYS A 13 10.089 2.865 -3.010 1.00 0.00 H new ATOM 0 HD2 LYS A 13 12.134 4.048 -3.090 1.00 0.00 H new ATOM 0 HD3 LYS A 13 12.473 3.561 -4.739 1.00 0.00 H new ATOM 0 HE2 LYS A 13 11.760 5.699 -5.216 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.177 4.948 -5.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.237 6.921 -3.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.967 5.547 -2.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.501 6.275 -2.877 1.00 0.00 H new ATOM 259 N TRP A 14 10.711 -0.649 -0.940 1.00 0.00 N ATOM 260 CA TRP A 14 9.856 -1.684 -0.388 1.00 0.00 C ATOM 261 C TRP A 14 8.443 -1.113 -0.260 1.00 0.00 C ATOM 262 O TRP A 14 7.883 -1.073 0.836 1.00 0.00 O ATOM 263 CB TRP A 14 10.413 -2.207 0.938 1.00 0.00 C ATOM 264 CG TRP A 14 10.378 -1.184 2.074 1.00 0.00 C ATOM 265 CD1 TRP A 14 9.454 -1.049 3.035 1.00 0.00 C ATOM 266 CD2 TRP A 14 11.353 -0.150 2.330 1.00 0.00 C ATOM 267 NE1 TRP A 14 9.761 -0.009 3.889 1.00 0.00 N ATOM 268 CE2 TRP A 14 10.952 0.555 3.446 1.00 0.00 C ATOM 269 CE3 TRP A 14 12.534 0.177 1.640 1.00 0.00 C ATOM 270 CZ2 TRP A 14 11.675 1.632 3.972 1.00 0.00 C ATOM 271 CZ3 TRP A 14 13.245 1.256 2.179 1.00 0.00 C ATOM 272 CH2 TRP A 14 12.855 1.977 3.302 1.00 0.00 C ATOM 0 H TRP A 14 11.384 -0.256 -0.282 1.00 0.00 H new ATOM 0 HA TRP A 14 9.822 -2.549 -1.050 1.00 0.00 H new ATOM 0 HB2 TRP A 14 9.844 -3.087 1.238 1.00 0.00 H new ATOM 0 HB3 TRP A 14 11.443 -2.530 0.785 1.00 0.00 H new ATOM 0 HD1 TRP A 14 8.579 -1.675 3.129 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.215 0.291 4.697 1.00 0.00 H new ATOM 0 HE3 TRP A 14 12.866 -0.361 0.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 11.341 2.168 4.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 14.161 1.549 1.688 1.00 0.00 H new ATOM 0 HH2 TRP A 14 13.459 2.799 3.656 1.00 0.00 H new ATOM 283 N LYS A 15 7.907 -0.682 -1.392 1.00 0.00 N ATOM 284 CA LYS A 15 6.571 -0.113 -1.419 1.00 0.00 C ATOM 285 C LYS A 15 6.192 0.221 -2.864 1.00 0.00 C ATOM 286 O LYS A 15 6.388 -0.594 -3.764 1.00 0.00 O ATOM 287 CB LYS A 15 6.477 1.082 -0.468 1.00 0.00 C ATOM 288 CG LYS A 15 7.436 2.196 -0.892 1.00 0.00 C ATOM 289 CD LYS A 15 6.789 3.572 -0.718 1.00 0.00 C ATOM 290 CE LYS A 15 7.813 4.602 -0.238 1.00 0.00 C ATOM 291 NZ LYS A 15 7.576 5.911 -0.888 1.00 0.00 N ATOM 0 H LYS A 15 8.374 -0.716 -2.298 1.00 0.00 H new ATOM 0 HA LYS A 15 5.842 -0.838 -1.056 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.455 1.462 -0.455 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.711 0.763 0.548 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.348 2.141 -0.298 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.725 2.055 -1.933 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.357 3.897 -1.664 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.971 3.505 -0.001 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.749 4.710 0.845 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.821 4.254 -0.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.280 6.598 -0.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.660 5.807 -1.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.621 6.249 -0.651 1.00 0.00 H new ATOM 304 N LYS A 16 5.656 1.419 -3.040 1.00 0.00 N ATOM 305 CA LYS A 16 5.248 1.870 -4.359 1.00 0.00 C ATOM 306 C LYS A 16 3.816 1.406 -4.632 1.00 0.00 C ATOM 307 O LYS A 16 2.951 2.214 -4.967 1.00 0.00 O ATOM 308 CB LYS A 16 6.255 1.412 -5.417 1.00 0.00 C ATOM 309 CG LYS A 16 6.428 2.473 -6.505 1.00 0.00 C ATOM 310 CD LYS A 16 6.172 1.882 -7.893 1.00 0.00 C ATOM 311 CE LYS A 16 7.477 1.411 -8.538 1.00 0.00 C ATOM 312 NZ LYS A 16 7.706 2.114 -9.819 1.00 0.00 N ATOM 0 H LYS A 16 5.495 2.092 -2.291 1.00 0.00 H new ATOM 0 HA LYS A 16 5.245 2.959 -4.405 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.217 1.210 -4.945 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.917 0.478 -5.866 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.740 3.299 -6.325 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.437 2.883 -6.461 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.479 1.045 -7.813 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.697 2.630 -8.529 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.311 1.596 -7.861 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.437 0.335 -8.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.596 1.782 -10.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.918 1.917 -10.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.765 3.138 -9.647 1.00 0.00 H new ATOM 325 N ARG A 17 3.610 0.106 -4.478 1.00 0.00 N ATOM 326 CA ARG A 17 2.298 -0.474 -4.704 1.00 0.00 C ATOM 327 C ARG A 17 2.176 -1.812 -3.969 1.00 0.00 C ATOM 328 O ARG A 17 1.394 -2.673 -4.368 1.00 0.00 O ATOM 329 CB ARG A 17 2.042 -0.695 -6.196 1.00 0.00 C ATOM 330 CG ARG A 17 3.179 -1.493 -6.836 1.00 0.00 C ATOM 331 CD ARG A 17 2.666 -2.341 -8.002 1.00 0.00 C ATOM 332 NE ARG A 17 3.795 -2.744 -8.870 1.00 0.00 N ATOM 333 CZ ARG A 17 4.512 -1.885 -9.626 1.00 0.00 C ATOM 334 NH1 ARG A 17 4.223 -0.566 -9.626 1.00 0.00 N ATOM 335 NH2 ARG A 17 5.500 -2.355 -10.364 1.00 0.00 N ATOM 0 H ARG A 17 4.330 -0.561 -4.200 1.00 0.00 H new ATOM 0 HA ARG A 17 1.556 0.226 -4.320 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.100 -1.225 -6.332 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.941 0.267 -6.698 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.952 -0.811 -7.190 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.641 -2.138 -6.088 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.155 -3.226 -7.622 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.936 -1.775 -8.580 1.00 0.00 H new ATOM 0 HE ARG A 17 4.047 -3.732 -8.899 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.458 -0.212 -9.052 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.770 0.076 -10.200 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.712 -3.353 -10.357 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.052 -1.720 -10.941 1.00 0.00 H new ATOM 348 N VAL A 18 2.962 -1.943 -2.911 1.00 0.00 N ATOM 349 CA VAL A 18 2.952 -3.160 -2.118 1.00 0.00 C ATOM 350 C VAL A 18 1.676 -3.204 -1.274 1.00 0.00 C ATOM 351 O VAL A 18 0.885 -4.138 -1.388 1.00 0.00 O ATOM 352 CB VAL A 18 4.227 -3.248 -1.278 1.00 0.00 C ATOM 353 CG1 VAL A 18 4.124 -4.367 -0.239 1.00 0.00 C ATOM 354 CG2 VAL A 18 5.458 -3.437 -2.167 1.00 0.00 C ATOM 0 H VAL A 18 3.610 -1.226 -2.584 1.00 0.00 H new ATOM 0 HA VAL A 18 2.944 -4.037 -2.765 1.00 0.00 H new ATOM 0 HB VAL A 18 4.341 -2.305 -0.744 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.044 -4.408 0.344 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.282 -4.171 0.425 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.973 -5.321 -0.745 1.00 0.00 H new ATOM 0 HG21 VAL A 18 6.351 -3.496 -1.544 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.354 -4.358 -2.741 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.547 -2.592 -2.849 1.00 0.00 H new ATOM 364 N PHE A 19 1.517 -2.182 -0.446 1.00 0.00 N ATOM 365 CA PHE A 19 0.351 -2.092 0.415 1.00 0.00 C ATOM 366 C PHE A 19 -0.937 -2.314 -0.379 1.00 0.00 C ATOM 367 O PHE A 19 -1.972 -2.657 0.191 1.00 0.00 O ATOM 368 CB PHE A 19 0.337 -0.678 1.002 1.00 0.00 C ATOM 369 CG PHE A 19 1.680 -0.230 1.579 1.00 0.00 C ATOM 370 CD1 PHE A 19 2.287 -0.972 2.544 1.00 0.00 C ATOM 371 CD2 PHE A 19 2.270 0.909 1.127 1.00 0.00 C ATOM 372 CE1 PHE A 19 3.535 -0.556 3.080 1.00 0.00 C ATOM 373 CE2 PHE A 19 3.517 1.324 1.662 1.00 0.00 C ATOM 374 CZ PHE A 19 4.124 0.584 2.627 1.00 0.00 C ATOM 0 H PHE A 19 2.176 -1.409 -0.353 1.00 0.00 H new ATOM 0 HA PHE A 19 0.403 -2.855 1.191 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.035 0.024 0.225 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.418 -0.629 1.786 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.820 -1.877 2.903 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.789 1.498 0.360 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.016 -1.144 3.847 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.984 2.229 1.302 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.073 0.900 3.034 1.00 0.00 H new ATOM 384 N ASN A 20 -0.833 -2.110 -1.684 1.00 0.00 N ATOM 385 CA ASN A 20 -1.976 -2.284 -2.563 1.00 0.00 C ATOM 386 C ASN A 20 -2.077 -3.754 -2.977 1.00 0.00 C ATOM 387 O ASN A 20 -3.145 -4.357 -2.885 1.00 0.00 O ATOM 388 CB ASN A 20 -1.829 -1.444 -3.833 1.00 0.00 C ATOM 389 CG ASN A 20 -3.171 -0.835 -4.247 1.00 0.00 C ATOM 390 OD1 ASN A 20 -4.180 -0.980 -3.578 1.00 0.00 O ATOM 391 ND2 ASN A 20 -3.125 -0.150 -5.386 1.00 0.00 N ATOM 0 H ASN A 20 0.026 -1.826 -2.154 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.867 -1.966 -2.022 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.101 -0.650 -3.666 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.443 -2.065 -4.641 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -3.969 0.293 -5.749 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -2.246 -0.068 -5.897 1.00 0.00 H new ATOM 398 N ASP A 21 -0.950 -4.286 -3.427 1.00 0.00 N ATOM 399 CA ASP A 21 -0.897 -5.674 -3.856 1.00 0.00 C ATOM 400 C ASP A 21 -0.598 -6.565 -2.649 1.00 0.00 C ATOM 401 O ASP A 21 -0.124 -7.690 -2.806 1.00 0.00 O ATOM 402 CB ASP A 21 0.210 -5.889 -4.890 1.00 0.00 C ATOM 403 CG ASP A 21 -0.214 -5.682 -6.345 1.00 0.00 C ATOM 404 OD1 ASP A 21 -0.654 -4.589 -6.732 1.00 0.00 O ATOM 405 OD2 ASP A 21 -0.076 -6.715 -7.104 1.00 0.00 O ATOM 0 H ASP A 21 -0.067 -3.782 -3.504 1.00 0.00 H new ATOM 0 HA ASP A 21 -1.859 -5.927 -4.301 1.00 0.00 H new ATOM 0 HB2 ASP A 21 1.032 -5.209 -4.667 1.00 0.00 H new ATOM 0 HB3 ASP A 21 0.596 -6.902 -4.781 1.00 0.00 H new ATOM 411 N ALA A 22 -0.886 -6.030 -1.472 1.00 0.00 N ATOM 412 CA ALA A 22 -0.653 -6.763 -0.239 1.00 0.00 C ATOM 413 C ALA A 22 -0.932 -8.249 -0.475 1.00 0.00 C ATOM 414 O ALA A 22 -0.204 -9.107 0.024 1.00 0.00 O ATOM 415 CB ALA A 22 -1.522 -6.177 0.875 1.00 0.00 C ATOM 0 H ALA A 22 -1.279 -5.097 -1.346 1.00 0.00 H new ATOM 0 HA ALA A 22 0.387 -6.668 0.074 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.347 -6.727 1.800 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.266 -5.128 1.023 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.573 -6.258 0.598 1.00 0.00 H new ATOM 421 N ARG A 23 -1.987 -8.508 -1.234 1.00 0.00 N ATOM 422 CA ARG A 23 -2.370 -9.875 -1.541 1.00 0.00 C ATOM 423 C ARG A 23 -3.757 -9.906 -2.186 1.00 0.00 C ATOM 424 O ARG A 23 -4.583 -10.754 -1.852 1.00 0.00 O ATOM 425 CB ARG A 23 -2.383 -10.740 -0.279 1.00 0.00 C ATOM 426 CG ARG A 23 -1.525 -11.994 -0.465 1.00 0.00 C ATOM 427 CD ARG A 23 -0.038 -11.636 -0.518 1.00 0.00 C ATOM 428 NE ARG A 23 0.761 -12.843 -0.827 1.00 0.00 N ATOM 429 CZ ARG A 23 2.011 -12.813 -1.336 1.00 0.00 C ATOM 430 NH1 ARG A 23 2.616 -11.635 -1.599 1.00 0.00 N ATOM 431 NH2 ARG A 23 2.633 -13.953 -1.573 1.00 0.00 N ATOM 0 H ARG A 23 -2.588 -7.794 -1.645 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.633 -10.277 -2.236 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.010 -10.162 0.566 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.407 -11.028 -0.041 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.707 -12.689 0.355 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.813 -12.504 -1.384 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.134 -10.872 -1.276 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.278 -11.215 0.437 1.00 0.00 H new ATOM 0 HE ARG A 23 0.341 -13.754 -0.644 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.128 -10.759 -1.413 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.561 -11.621 -1.984 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.169 -14.839 -1.372 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.578 -13.948 -1.957 1.00 0.00 H new ATOM 444 N ASP A 24 -3.970 -8.969 -3.099 1.00 0.00 N ATOM 445 CA ASP A 24 -5.243 -8.878 -3.793 1.00 0.00 C ATOM 446 C ASP A 24 -5.025 -8.244 -5.169 1.00 0.00 C ATOM 447 O ASP A 24 -5.196 -8.903 -6.194 1.00 0.00 O ATOM 448 CB ASP A 24 -6.231 -8.001 -3.021 1.00 0.00 C ATOM 449 CG ASP A 24 -7.371 -8.758 -2.337 1.00 0.00 C ATOM 450 OD1 ASP A 24 -7.756 -8.443 -1.201 1.00 0.00 O ATOM 451 OD2 ASP A 24 -7.876 -9.723 -3.027 1.00 0.00 O ATOM 0 H ASP A 24 -3.283 -8.267 -3.374 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.649 -9.885 -3.884 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.682 -7.441 -2.264 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.660 -7.272 -3.708 1.00 0.00 H new ATOM 457 N ILE A 25 -4.649 -6.974 -5.147 1.00 0.00 N ATOM 458 CA ILE A 25 -4.405 -6.244 -6.379 1.00 0.00 C ATOM 459 C ILE A 25 -4.432 -4.742 -6.092 1.00 0.00 C ATOM 460 O ILE A 25 -3.547 -4.007 -6.530 1.00 0.00 O ATOM 461 CB ILE A 25 -5.391 -6.681 -7.465 1.00 0.00 C ATOM 462 CG1 ILE A 25 -4.704 -7.562 -8.509 1.00 0.00 C ATOM 463 CG2 ILE A 25 -6.079 -5.470 -8.099 1.00 0.00 C ATOM 464 CD1 ILE A 25 -3.312 -7.025 -8.849 1.00 0.00 C ATOM 0 H ILE A 25 -4.507 -6.432 -4.295 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.414 -6.476 -6.769 1.00 0.00 H new ATOM 0 HB ILE A 25 -6.168 -7.285 -6.997 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -4.622 -8.582 -8.133 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.312 -7.603 -9.412 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.774 -5.808 -8.867 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -6.624 -4.919 -7.333 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.329 -4.820 -8.549 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.845 -7.670 -9.594 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.399 -6.014 -9.248 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.699 -7.008 -7.948 1.00 0.00 H new ATOM 476 N ILE A 26 -5.456 -4.331 -5.359 1.00 0.00 N ATOM 477 CA ILE A 26 -5.609 -2.929 -5.008 1.00 0.00 C ATOM 478 C ILE A 26 -6.001 -2.817 -3.533 1.00 0.00 C ATOM 479 O ILE A 26 -6.692 -1.878 -3.140 1.00 0.00 O ATOM 480 CB ILE A 26 -6.591 -2.243 -5.959 1.00 0.00 C ATOM 481 CG1 ILE A 26 -6.062 -2.254 -7.395 1.00 0.00 C ATOM 482 CG2 ILE A 26 -6.920 -0.827 -5.481 1.00 0.00 C ATOM 483 CD1 ILE A 26 -7.115 -2.797 -8.363 1.00 0.00 C ATOM 0 H ILE A 26 -6.188 -4.944 -4.999 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.663 -2.401 -5.128 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.522 -2.809 -5.954 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.779 -1.244 -7.690 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.162 -2.866 -7.450 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.620 -0.362 -6.175 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.369 -0.873 -4.489 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.005 -0.236 -5.438 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.714 -2.794 -9.376 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.378 -3.816 -8.080 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -8.004 -2.168 -8.323 1.00 0.00 H new ATOM 495 N GLN A 27 -5.543 -3.787 -2.756 1.00 0.00 N ATOM 496 CA GLN A 27 -5.837 -3.810 -1.334 1.00 0.00 C ATOM 497 C GLN A 27 -7.325 -4.083 -1.104 1.00 0.00 C ATOM 498 O GLN A 27 -7.777 -4.156 0.038 1.00 0.00 O ATOM 499 CB GLN A 27 -5.410 -2.502 -0.665 1.00 0.00 C ATOM 500 CG GLN A 27 -5.789 -2.494 0.818 1.00 0.00 C ATOM 501 CD GLN A 27 -5.065 -1.373 1.563 1.00 0.00 C ATOM 502 OE1 GLN A 27 -5.667 -0.533 2.211 1.00 0.00 O ATOM 503 NE2 GLN A 27 -3.740 -1.405 1.435 1.00 0.00 N ATOM 0 H GLN A 27 -4.970 -4.564 -3.085 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.265 -4.617 -0.877 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.333 -2.371 -0.769 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.884 -1.660 -1.169 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.867 -2.367 0.921 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.537 -3.455 1.266 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.299 -2.136 0.877 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.166 -0.698 1.895 1.00 0.00 H new ATOM 512 N ARG A 28 -8.045 -4.228 -2.207 1.00 0.00 N ATOM 513 CA ARG A 28 -9.473 -4.491 -2.140 1.00 0.00 C ATOM 514 C ARG A 28 -10.040 -4.701 -3.545 1.00 0.00 C ATOM 515 O ARG A 28 -11.231 -4.494 -3.775 1.00 0.00 O ATOM 516 CB ARG A 28 -10.214 -3.337 -1.464 1.00 0.00 C ATOM 517 CG ARG A 28 -9.622 -1.988 -1.876 1.00 0.00 C ATOM 518 CD ARG A 28 -8.971 -1.287 -0.681 1.00 0.00 C ATOM 519 NE ARG A 28 -9.040 0.181 -0.857 1.00 0.00 N ATOM 520 CZ ARG A 28 -8.217 1.056 -0.242 1.00 0.00 C ATOM 521 NH1 ARG A 28 -7.253 0.617 0.596 1.00 0.00 N ATOM 522 NH2 ARG A 28 -8.368 2.348 -0.472 1.00 0.00 N ATOM 0 H ARG A 28 -7.666 -4.168 -3.152 1.00 0.00 H new ATOM 0 HA ARG A 28 -9.617 -5.395 -1.548 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -11.270 -3.372 -1.732 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -10.156 -3.448 -0.381 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.882 -2.136 -2.662 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -10.406 -1.354 -2.291 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.477 -1.575 0.240 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.932 -1.602 -0.586 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.754 0.555 -1.482 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.143 -0.382 0.768 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.635 1.285 1.057 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.098 2.671 -1.106 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.754 3.022 -0.015 1.00 0.00 H new ATOM 535 N MET A 29 -9.161 -5.108 -4.449 1.00 0.00 N ATOM 536 CA MET A 29 -9.560 -5.348 -5.826 1.00 0.00 C ATOM 537 C MET A 29 -10.657 -4.372 -6.256 1.00 0.00 C ATOM 538 O MET A 29 -11.545 -4.733 -7.028 1.00 0.00 O ATOM 539 CB MET A 29 -10.068 -6.784 -5.968 1.00 0.00 C ATOM 540 CG MET A 29 -11.060 -7.127 -4.855 1.00 0.00 C ATOM 541 SD MET A 29 -11.693 -8.779 -5.090 1.00 0.00 S ATOM 542 CE MET A 29 -13.186 -8.412 -5.999 1.00 0.00 C ATOM 0 H MET A 29 -8.174 -5.278 -4.255 1.00 0.00 H new ATOM 0 HA MET A 29 -8.693 -5.196 -6.468 1.00 0.00 H new ATOM 0 HB2 MET A 29 -10.547 -6.910 -6.939 1.00 0.00 H new ATOM 0 HB3 MET A 29 -9.227 -7.476 -5.936 1.00 0.00 H new ATOM 0 HG2 MET A 29 -10.571 -7.051 -3.884 1.00 0.00 H new ATOM 0 HG3 MET A 29 -11.881 -6.410 -4.855 1.00 0.00 H new ATOM 0 HE1 MET A 29 -13.663 -9.343 -6.306 1.00 0.00 H new ATOM 0 HE2 MET A 29 -13.869 -7.847 -5.364 1.00 0.00 H new ATOM 0 HE3 MET A 29 -12.939 -7.822 -6.882 1.00 0.00 H new ATOM 552 N HIS A 30 -10.562 -3.157 -5.737 1.00 0.00 N ATOM 553 CA HIS A 30 -11.535 -2.128 -6.059 1.00 0.00 C ATOM 554 C HIS A 30 -12.902 -2.519 -5.491 1.00 0.00 C ATOM 555 O HIS A 30 -13.891 -2.562 -6.220 1.00 0.00 O ATOM 556 CB HIS A 30 -11.571 -1.865 -7.565 1.00 0.00 C ATOM 557 CG HIS A 30 -12.220 -0.555 -7.945 1.00 0.00 C ATOM 558 ND1 HIS A 30 -12.044 0.608 -7.215 1.00 0.00 N ATOM 559 CD2 HIS A 30 -13.043 -0.236 -8.984 1.00 0.00 C ATOM 560 CE1 HIS A 30 -12.735 1.576 -7.798 1.00 0.00 C ATOM 561 NE2 HIS A 30 -13.354 1.051 -8.893 1.00 0.00 N ATOM 0 H HIS A 30 -9.826 -2.862 -5.096 1.00 0.00 H new ATOM 0 HA HIS A 30 -11.242 -1.187 -5.593 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -10.551 -1.879 -7.950 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -12.107 -2.679 -8.053 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -13.384 -0.915 -9.751 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -12.797 2.601 -7.464 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -13.957 1.563 -9.537 1.00 0.00 H new ATOM 569 N LEU A 31 -12.912 -2.793 -4.195 1.00 0.00 N ATOM 570 CA LEU A 31 -14.140 -3.180 -3.522 1.00 0.00 C ATOM 571 C LEU A 31 -14.730 -1.961 -2.809 1.00 0.00 C ATOM 572 O LEU A 31 -14.289 -0.835 -3.030 1.00 0.00 O ATOM 573 CB LEU A 31 -13.892 -4.373 -2.597 1.00 0.00 C ATOM 574 CG LEU A 31 -14.282 -5.744 -3.152 1.00 0.00 C ATOM 575 CD1 LEU A 31 -13.925 -6.856 -2.164 1.00 0.00 C ATOM 576 CD2 LEU A 31 -15.760 -5.777 -3.543 1.00 0.00 C ATOM 0 H LEU A 31 -12.089 -2.755 -3.593 1.00 0.00 H new ATOM 0 HA LEU A 31 -14.882 -3.517 -4.246 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -12.833 -4.395 -2.341 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -14.441 -4.209 -1.670 1.00 0.00 H new ATOM 0 HG LEU A 31 -13.706 -5.922 -4.060 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -14.212 -7.821 -2.582 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.851 -6.847 -1.978 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -14.457 -6.694 -1.226 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -16.011 -6.763 -3.935 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -16.373 -5.568 -2.666 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -15.951 -5.024 -4.307 1.00 0.00 H new ATOM 588 N ARG A 32 -15.719 -2.229 -1.969 1.00 0.00 N ATOM 589 CA ARG A 32 -16.375 -1.168 -1.221 1.00 0.00 C ATOM 590 C ARG A 32 -17.204 -1.758 -0.079 1.00 0.00 C ATOM 591 O ARG A 32 -18.365 -1.395 0.100 1.00 0.00 O ATOM 592 CB ARG A 32 -17.285 -0.338 -2.129 1.00 0.00 C ATOM 593 CG ARG A 32 -17.897 0.837 -1.362 1.00 0.00 C ATOM 594 CD ARG A 32 -17.252 2.159 -1.780 1.00 0.00 C ATOM 595 NE ARG A 32 -17.920 2.688 -2.990 1.00 0.00 N ATOM 596 CZ ARG A 32 -17.900 3.987 -3.359 1.00 0.00 C ATOM 597 NH1 ARG A 32 -17.246 4.901 -2.613 1.00 0.00 N ATOM 598 NH2 ARG A 32 -18.531 4.350 -4.461 1.00 0.00 N ATOM 0 H ARG A 32 -16.082 -3.165 -1.789 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.599 -0.520 -0.813 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -16.714 0.035 -2.979 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -18.079 -0.969 -2.530 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -18.970 0.877 -1.547 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -17.764 0.686 -0.291 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -17.327 2.882 -0.968 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -16.190 2.009 -1.977 1.00 0.00 H new ATOM 0 HE ARG A 32 -18.427 2.030 -3.582 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -16.761 4.613 -1.763 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -17.236 5.880 -2.899 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -19.024 3.653 -5.020 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -18.525 5.327 -4.753 1.00 0.00 H new ATOM 611 N GLN A 33 -16.575 -2.658 0.663 1.00 0.00 N ATOM 612 CA GLN A 33 -17.241 -3.301 1.783 1.00 0.00 C ATOM 613 C GLN A 33 -18.601 -3.851 1.347 1.00 0.00 C ATOM 614 O GLN A 33 -19.640 -3.388 1.817 1.00 0.00 O ATOM 615 CB GLN A 33 -17.391 -2.336 2.960 1.00 0.00 C ATOM 616 CG GLN A 33 -16.143 -2.353 3.846 1.00 0.00 C ATOM 617 CD GLN A 33 -14.940 -1.757 3.112 1.00 0.00 C ATOM 618 OE1 GLN A 33 -14.371 -2.589 2.244 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 -14.556 -0.619 3.318 1.00 0.00 N flip ATOM 0 H GLN A 33 -15.612 -2.957 0.510 1.00 0.00 H new ATOM 0 HA GLN A 33 -16.624 -4.135 2.117 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -17.563 -1.326 2.587 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -18.265 -2.611 3.551 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -16.333 -1.788 4.759 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -15.920 -3.377 4.146 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -15.039 -0.033 3.999 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -13.751 -0.252 2.810 1.00 0.00 H new ATOM 628 N TYR A 34 -18.551 -4.828 0.455 1.00 0.00 N ATOM 629 CA TYR A 34 -19.766 -5.444 -0.049 1.00 0.00 C ATOM 630 C TYR A 34 -20.341 -6.433 0.967 1.00 0.00 C ATOM 631 O TYR A 34 -21.448 -6.939 0.788 1.00 0.00 O ATOM 632 CB TYR A 34 -19.360 -6.207 -1.312 1.00 0.00 C ATOM 633 CG TYR A 34 -18.774 -7.594 -1.039 1.00 0.00 C ATOM 634 CD1 TYR A 34 -17.437 -7.729 -0.725 1.00 0.00 C ATOM 635 CD2 TYR A 34 -19.583 -8.710 -1.107 1.00 0.00 C ATOM 636 CE1 TYR A 34 -16.886 -9.035 -0.469 1.00 0.00 C ATOM 637 CE2 TYR A 34 -19.031 -10.016 -0.851 1.00 0.00 C ATOM 638 CZ TYR A 34 -17.710 -10.113 -0.545 1.00 0.00 C ATOM 639 OH TYR A 34 -17.189 -11.346 -0.302 1.00 0.00 O ATOM 0 H TYR A 34 -17.688 -5.209 0.068 1.00 0.00 H new ATOM 0 HA TYR A 34 -20.527 -4.688 -0.244 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -20.233 -6.313 -1.957 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -18.627 -5.616 -1.862 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -16.804 -6.856 -0.671 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -20.630 -8.604 -1.352 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -15.841 -9.155 -0.222 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -19.653 -10.898 -0.901 1.00 0.00 H new ATOM 0 HH TYR A 34 -17.893 -12.022 -0.391 1.00 0.00 H new ATOM 649 N GLU A 35 -19.564 -6.678 2.011 1.00 0.00 N ATOM 650 CA GLU A 35 -19.982 -7.598 3.056 1.00 0.00 C ATOM 651 C GLU A 35 -21.021 -6.934 3.963 1.00 0.00 C ATOM 652 O GLU A 35 -21.166 -5.712 3.955 1.00 0.00 O ATOM 653 CB GLU A 35 -18.781 -8.089 3.867 1.00 0.00 C ATOM 654 CG GLU A 35 -18.769 -9.616 3.957 1.00 0.00 C ATOM 655 CD GLU A 35 -17.348 -10.143 4.175 1.00 0.00 C ATOM 656 OE1 GLU A 35 -16.394 -9.607 3.594 1.00 0.00 O ATOM 657 OE2 GLU A 35 -17.255 -11.143 4.983 1.00 0.00 O ATOM 0 H GLU A 35 -18.647 -6.256 2.156 1.00 0.00 H new ATOM 0 HA GLU A 35 -20.441 -8.467 2.585 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -17.858 -7.741 3.404 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -18.815 -7.662 4.869 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -19.410 -9.940 4.776 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -19.182 -10.041 3.042 1.00 0.00 H new ATOM 665 N LEU A 36 -21.715 -7.768 4.722 1.00 0.00 N ATOM 666 CA LEU A 36 -22.736 -7.277 5.632 1.00 0.00 C ATOM 667 C LEU A 36 -23.977 -6.879 4.833 1.00 0.00 C ATOM 668 O LEU A 36 -25.104 -7.106 5.273 1.00 0.00 O ATOM 669 CB LEU A 36 -22.179 -6.151 6.505 1.00 0.00 C ATOM 670 CG LEU A 36 -23.110 -4.958 6.735 1.00 0.00 C ATOM 671 CD1 LEU A 36 -23.132 -4.037 5.513 1.00 0.00 C ATOM 672 CD2 LEU A 36 -24.512 -5.425 7.127 1.00 0.00 C ATOM 0 H LEU A 36 -21.591 -8.780 4.726 1.00 0.00 H new ATOM 0 HA LEU A 36 -23.040 -8.063 6.323 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -21.910 -6.569 7.475 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -21.259 -5.786 6.049 1.00 0.00 H new ATOM 0 HG LEU A 36 -22.720 -4.376 7.570 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -23.801 -3.197 5.702 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -22.126 -3.664 5.321 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -23.485 -4.593 4.644 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -25.153 -4.558 7.285 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -24.926 -6.043 6.330 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -24.458 -6.008 8.046 1.00 0.00 H new ATOM 684 N LEU A 37 -23.731 -6.292 3.671 1.00 0.00 N ATOM 685 CA LEU A 37 -24.816 -5.860 2.805 1.00 0.00 C ATOM 686 C LEU A 37 -25.840 -6.989 2.677 1.00 0.00 C ATOM 687 O LEU A 37 -27.045 -6.743 2.693 1.00 0.00 O ATOM 688 CB LEU A 37 -24.267 -5.372 1.462 1.00 0.00 C ATOM 689 CG LEU A 37 -24.432 -3.878 1.174 1.00 0.00 C ATOM 690 CD1 LEU A 37 -23.887 -3.524 -0.211 1.00 0.00 C ATOM 691 CD2 LEU A 37 -25.888 -3.444 1.346 1.00 0.00 C ATOM 0 H LEU A 37 -22.796 -6.105 3.309 1.00 0.00 H new ATOM 0 HA LEU A 37 -25.335 -5.006 3.240 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -23.206 -5.616 1.415 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -24.758 -5.932 0.666 1.00 0.00 H new ATOM 0 HG LEU A 37 -23.843 -3.322 1.903 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -24.016 -2.457 -0.391 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -22.827 -3.774 -0.260 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -24.429 -4.088 -0.970 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -25.977 -2.378 1.135 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -26.519 -4.004 0.656 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -26.207 -3.640 2.370 1.00 0.00 H new TER 703 LEU A 37