USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 323 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 THR OG1 : rot 13:sc= 1.13 USER MOD Set 1.2: A 32 THR OG1 : rot 64:sc= 1.26 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.144 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 81:sc= 0.0866 USER MOD Single : A 15 MET CE :methyl 161:sc= -0.502 (180deg=-1.24) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.096) USER MOD Single : A 28 HIS : no HD1:sc= 0.292 K(o=0.29,f=-5.7!) USER MOD Single : A 29 ASN : amide:sc= 0.487 K(o=0.49,f=-0.19) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.178 USER MOD Single : A 41 LYS NZ :NH3+ -156:sc= 1.23 (180deg=1.05) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.676 -11.157 -12.447 1.00 0.00 N ATOM 2 CA GLY A 1 -18.703 -10.243 -13.002 1.00 0.00 C ATOM 3 C GLY A 1 -19.691 -10.955 -13.901 1.00 0.00 C ATOM 4 O GLY A 1 -19.384 -11.254 -15.052 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.025 -10.620 -11.839 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.139 -11.900 -11.886 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.142 -11.593 -13.226 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.241 -9.767 -12.182 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.212 -9.449 -13.565 1.00 0.00 H new ATOM 10 N SER A 2 -20.884 -11.217 -13.383 1.00 0.00 N ATOM 11 CA SER A 2 -21.920 -11.898 -14.153 1.00 0.00 C ATOM 12 C SER A 2 -22.384 -11.047 -15.349 1.00 0.00 C ATOM 13 O SER A 2 -22.306 -11.501 -16.493 1.00 0.00 O ATOM 14 CB SER A 2 -23.096 -12.269 -13.245 1.00 0.00 C ATOM 15 OG SER A 2 -22.747 -12.098 -11.879 1.00 0.00 O ATOM 0 H SER A 2 -21.159 -10.969 -12.433 1.00 0.00 H new ATOM 0 HA SER A 2 -21.495 -12.816 -14.559 1.00 0.00 H new ATOM 0 HB2 SER A 2 -23.958 -11.648 -13.486 1.00 0.00 H new ATOM 0 HB3 SER A 2 -23.388 -13.304 -13.424 1.00 0.00 H new ATOM 0 HG SER A 2 -23.511 -12.338 -11.314 1.00 0.00 H new ATOM 21 N PRO A 3 -22.851 -9.796 -15.126 1.00 0.00 N ATOM 22 CA PRO A 3 -23.258 -8.916 -16.219 1.00 0.00 C ATOM 23 C PRO A 3 -22.078 -8.129 -16.782 1.00 0.00 C ATOM 24 O PRO A 3 -22.226 -7.339 -17.713 1.00 0.00 O ATOM 25 CB PRO A 3 -24.255 -7.981 -15.543 1.00 0.00 C ATOM 26 CG PRO A 3 -23.751 -7.847 -14.145 1.00 0.00 C ATOM 27 CD PRO A 3 -23.040 -9.138 -13.814 1.00 0.00 C ATOM 0 HA PRO A 3 -23.669 -9.460 -17.069 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -24.296 -7.014 -16.045 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -25.264 -8.394 -15.564 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -23.073 -6.998 -14.058 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -24.574 -7.670 -13.452 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -22.086 -8.952 -13.321 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -23.632 -9.757 -13.140 1.00 0.00 H new ATOM 35 N GLY A 4 -20.903 -8.363 -16.213 1.00 0.00 N ATOM 36 CA GLY A 4 -19.719 -7.638 -16.620 1.00 0.00 C ATOM 37 C GLY A 4 -19.477 -6.410 -15.764 1.00 0.00 C ATOM 38 O GLY A 4 -20.286 -5.479 -15.762 1.00 0.00 O ATOM 0 H GLY A 4 -20.750 -9.047 -15.472 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.853 -8.297 -16.560 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.819 -7.338 -17.663 1.00 0.00 H new ATOM 42 N ILE A 5 -18.376 -6.414 -15.024 1.00 0.00 N ATOM 43 CA ILE A 5 -18.006 -5.285 -14.182 1.00 0.00 C ATOM 44 C ILE A 5 -16.498 -5.080 -14.212 1.00 0.00 C ATOM 45 O ILE A 5 -15.729 -6.043 -14.202 1.00 0.00 O ATOM 46 CB ILE A 5 -18.459 -5.462 -12.714 1.00 0.00 C ATOM 47 CG1 ILE A 5 -18.380 -6.929 -12.287 1.00 0.00 C ATOM 48 CG2 ILE A 5 -19.870 -4.925 -12.522 1.00 0.00 C ATOM 49 CD1 ILE A 5 -17.441 -7.170 -11.125 1.00 0.00 C ATOM 0 H ILE A 5 -17.719 -7.194 -14.990 1.00 0.00 H new ATOM 0 HA ILE A 5 -18.519 -4.413 -14.588 1.00 0.00 H new ATOM 0 HB ILE A 5 -17.781 -4.890 -12.081 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -19.378 -7.274 -12.015 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -18.055 -7.529 -13.137 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -20.172 -5.058 -11.483 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -19.893 -3.865 -12.774 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -20.557 -5.467 -13.172 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -17.435 -8.231 -10.876 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -16.434 -6.856 -11.400 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -17.777 -6.597 -10.261 1.00 0.00 H new ATOM 61 N GLN A 6 -16.085 -3.828 -14.262 1.00 0.00 N ATOM 62 CA GLN A 6 -14.669 -3.488 -14.300 1.00 0.00 C ATOM 63 C GLN A 6 -14.079 -3.487 -12.893 1.00 0.00 C ATOM 64 O GLN A 6 -14.029 -2.452 -12.226 1.00 0.00 O ATOM 65 CB GLN A 6 -14.466 -2.123 -14.960 1.00 0.00 C ATOM 66 CG GLN A 6 -13.355 -2.111 -16.001 1.00 0.00 C ATOM 67 CD GLN A 6 -11.987 -1.898 -15.384 1.00 0.00 C ATOM 68 OE1 GLN A 6 -11.700 -0.833 -14.835 1.00 0.00 O ATOM 69 NE2 GLN A 6 -11.130 -2.902 -15.483 1.00 0.00 N ATOM 0 H GLN A 6 -16.711 -3.023 -14.277 1.00 0.00 H new ATOM 0 HA GLN A 6 -14.151 -4.243 -14.892 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -15.399 -1.814 -15.432 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -14.239 -1.386 -14.190 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -13.362 -3.055 -16.546 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -13.550 -1.322 -16.727 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.409 -3.767 -15.946 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.191 -2.811 -15.096 1.00 0.00 H new ATOM 78 N SER A 7 -13.652 -4.657 -12.443 1.00 0.00 N ATOM 79 CA SER A 7 -13.038 -4.796 -11.131 1.00 0.00 C ATOM 80 C SER A 7 -11.627 -4.211 -11.129 1.00 0.00 C ATOM 81 O SER A 7 -10.747 -4.685 -11.852 1.00 0.00 O ATOM 82 CB SER A 7 -13.001 -6.273 -10.732 1.00 0.00 C ATOM 83 OG SER A 7 -13.593 -7.086 -11.736 1.00 0.00 O ATOM 0 H SER A 7 -13.720 -5.528 -12.970 1.00 0.00 H new ATOM 0 HA SER A 7 -13.635 -4.244 -10.405 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.969 -6.584 -10.569 1.00 0.00 H new ATOM 0 HB3 SER A 7 -13.529 -6.412 -9.788 1.00 0.00 H new ATOM 0 HG SER A 7 -12.945 -7.243 -12.454 1.00 0.00 H new ATOM 89 N PHE A 8 -11.426 -3.167 -10.331 1.00 0.00 N ATOM 90 CA PHE A 8 -10.118 -2.529 -10.202 1.00 0.00 C ATOM 91 C PHE A 8 -9.077 -3.543 -9.739 1.00 0.00 C ATOM 92 O PHE A 8 -8.134 -3.855 -10.459 1.00 0.00 O ATOM 93 CB PHE A 8 -10.180 -1.351 -9.219 1.00 0.00 C ATOM 94 CG PHE A 8 -11.452 -1.279 -8.417 1.00 0.00 C ATOM 95 CD1 PHE A 8 -12.552 -0.586 -8.898 1.00 0.00 C ATOM 96 CD2 PHE A 8 -11.547 -1.905 -7.183 1.00 0.00 C ATOM 97 CE1 PHE A 8 -13.720 -0.519 -8.166 1.00 0.00 C ATOM 98 CE2 PHE A 8 -12.714 -1.840 -6.446 1.00 0.00 C ATOM 99 CZ PHE A 8 -13.803 -1.147 -6.939 1.00 0.00 C ATOM 0 H PHE A 8 -12.157 -2.742 -9.760 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.828 -2.146 -11.181 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -9.336 -1.420 -8.533 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -10.063 -0.422 -9.776 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.494 -0.093 -9.857 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -10.699 -2.449 -6.794 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -14.569 0.025 -8.553 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.775 -2.330 -5.486 1.00 0.00 H new ATOM 0 HZ PHE A 8 -14.717 -1.097 -6.366 1.00 0.00 H new ATOM 109 N LEU A 9 -9.264 -4.059 -8.538 1.00 0.00 N ATOM 110 CA LEU A 9 -8.409 -5.110 -8.010 1.00 0.00 C ATOM 111 C LEU A 9 -9.266 -6.304 -7.627 1.00 0.00 C ATOM 112 O LEU A 9 -10.495 -6.219 -7.677 1.00 0.00 O ATOM 113 CB LEU A 9 -7.635 -4.620 -6.781 1.00 0.00 C ATOM 114 CG LEU A 9 -7.376 -3.119 -6.713 1.00 0.00 C ATOM 115 CD1 LEU A 9 -8.130 -2.491 -5.551 1.00 0.00 C ATOM 116 CD2 LEU A 9 -5.889 -2.869 -6.585 1.00 0.00 C ATOM 0 H LEU A 9 -10.007 -3.765 -7.904 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.690 -5.395 -8.778 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.185 -4.915 -5.888 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.676 -5.137 -6.750 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.738 -2.655 -7.631 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.929 -1.420 -5.523 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.200 -2.657 -5.679 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.802 -2.946 -4.616 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.703 -1.796 -6.536 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.517 -3.343 -5.677 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.374 -3.288 -7.450 1.00 0.00 H new ATOM 128 N PRO A 10 -8.645 -7.434 -7.250 1.00 0.00 N ATOM 129 CA PRO A 10 -9.384 -8.575 -6.714 1.00 0.00 C ATOM 130 C PRO A 10 -10.125 -8.174 -5.444 1.00 0.00 C ATOM 131 O PRO A 10 -9.656 -7.307 -4.704 1.00 0.00 O ATOM 132 CB PRO A 10 -8.292 -9.613 -6.411 1.00 0.00 C ATOM 133 CG PRO A 10 -7.124 -9.192 -7.238 1.00 0.00 C ATOM 134 CD PRO A 10 -7.195 -7.697 -7.310 1.00 0.00 C ATOM 0 HA PRO A 10 -10.140 -8.956 -7.401 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.041 -9.625 -5.350 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.619 -10.619 -6.673 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.187 -9.518 -6.787 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.169 -9.634 -8.233 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.664 -7.227 -6.482 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.753 -7.315 -8.230 1.00 0.00 H new ATOM 142 N PRO A 11 -11.291 -8.776 -5.177 1.00 0.00 N ATOM 143 CA PRO A 11 -12.139 -8.400 -4.035 1.00 0.00 C ATOM 144 C PRO A 11 -11.436 -8.528 -2.681 1.00 0.00 C ATOM 145 O PRO A 11 -11.944 -8.059 -1.665 1.00 0.00 O ATOM 146 CB PRO A 11 -13.313 -9.378 -4.124 1.00 0.00 C ATOM 147 CG PRO A 11 -13.333 -9.815 -5.549 1.00 0.00 C ATOM 148 CD PRO A 11 -11.896 -9.853 -5.976 1.00 0.00 C ATOM 0 HA PRO A 11 -12.427 -7.350 -4.089 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.175 -10.225 -3.452 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -14.251 -8.898 -3.844 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.799 -10.795 -5.653 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.907 -9.122 -6.164 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.437 -10.819 -5.766 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.787 -9.674 -7.046 1.00 0.00 H new ATOM 156 N GLY A 12 -10.267 -9.158 -2.674 1.00 0.00 N ATOM 157 CA GLY A 12 -9.503 -9.303 -1.449 1.00 0.00 C ATOM 158 C GLY A 12 -8.541 -8.150 -1.224 1.00 0.00 C ATOM 159 O GLY A 12 -7.793 -8.141 -0.244 1.00 0.00 O ATOM 0 H GLY A 12 -9.833 -9.573 -3.499 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.188 -9.371 -0.604 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.943 -10.238 -1.482 1.00 0.00 H new ATOM 163 N TRP A 13 -8.549 -7.187 -2.134 1.00 0.00 N ATOM 164 CA TRP A 13 -7.696 -6.013 -2.009 1.00 0.00 C ATOM 165 C TRP A 13 -8.522 -4.812 -1.589 1.00 0.00 C ATOM 166 O TRP A 13 -9.394 -4.352 -2.327 1.00 0.00 O ATOM 167 CB TRP A 13 -6.981 -5.722 -3.325 1.00 0.00 C ATOM 168 CG TRP A 13 -5.746 -6.548 -3.513 1.00 0.00 C ATOM 169 CD1 TRP A 13 -5.686 -7.827 -3.987 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.395 -6.163 -3.224 1.00 0.00 C ATOM 171 NE1 TRP A 13 -4.385 -8.255 -4.022 1.00 0.00 N ATOM 172 CE2 TRP A 13 -3.573 -7.255 -3.554 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.798 -5.003 -2.720 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -2.190 -7.222 -3.395 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -2.427 -4.971 -2.565 1.00 0.00 C ATOM 176 CH2 TRP A 13 -1.635 -6.074 -2.900 1.00 0.00 C ATOM 0 H TRP A 13 -9.137 -7.195 -2.968 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.944 -6.214 -1.246 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.665 -5.907 -4.153 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -6.715 -4.666 -3.362 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.539 -8.415 -4.290 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -4.071 -9.170 -4.344 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.400 -4.146 -2.456 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.577 -8.073 -3.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -1.957 -4.079 -2.178 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.565 -6.018 -2.765 1.00 0.00 H new ATOM 187 N GLU A 14 -8.243 -4.308 -0.403 1.00 0.00 N ATOM 188 CA GLU A 14 -9.006 -3.211 0.156 1.00 0.00 C ATOM 189 C GLU A 14 -8.286 -1.888 -0.063 1.00 0.00 C ATOM 190 O GLU A 14 -7.343 -1.559 0.657 1.00 0.00 O ATOM 191 CB GLU A 14 -9.228 -3.455 1.645 1.00 0.00 C ATOM 192 CG GLU A 14 -10.404 -2.696 2.232 1.00 0.00 C ATOM 193 CD GLU A 14 -10.547 -2.940 3.715 1.00 0.00 C ATOM 194 OE1 GLU A 14 -9.520 -2.930 4.422 1.00 0.00 O ATOM 195 OE2 GLU A 14 -11.680 -3.159 4.187 1.00 0.00 O ATOM 0 H GLU A 14 -7.488 -4.644 0.195 1.00 0.00 H new ATOM 0 HA GLU A 14 -9.971 -3.157 -0.348 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.381 -4.522 1.808 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.324 -3.176 2.186 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -10.275 -1.629 2.050 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.320 -2.997 1.724 1.00 0.00 H new ATOM 202 N MET A 15 -8.711 -1.144 -1.075 1.00 0.00 N ATOM 203 CA MET A 15 -8.154 0.177 -1.327 1.00 0.00 C ATOM 204 C MET A 15 -8.770 1.200 -0.390 1.00 0.00 C ATOM 205 O MET A 15 -9.826 1.773 -0.668 1.00 0.00 O ATOM 206 CB MET A 15 -8.357 0.613 -2.779 1.00 0.00 C ATOM 207 CG MET A 15 -9.741 0.321 -3.331 1.00 0.00 C ATOM 208 SD MET A 15 -10.309 1.582 -4.494 1.00 0.00 S ATOM 209 CE MET A 15 -9.507 1.039 -6.000 1.00 0.00 C ATOM 0 H MET A 15 -9.436 -1.431 -1.732 1.00 0.00 H new ATOM 0 HA MET A 15 -7.081 0.117 -1.142 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.167 1.684 -2.855 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.617 0.113 -3.403 1.00 0.00 H new ATOM 0 HG2 MET A 15 -9.732 -0.649 -3.829 1.00 0.00 H new ATOM 0 HG3 MET A 15 -10.449 0.249 -2.505 1.00 0.00 H new ATOM 0 HE1 MET A 15 -10.005 1.487 -6.860 1.00 0.00 H new ATOM 0 HE2 MET A 15 -8.461 1.345 -5.986 1.00 0.00 H new ATOM 0 HE3 MET A 15 -9.566 -0.047 -6.072 1.00 0.00 H new ATOM 219 N ARG A 16 -8.107 1.412 0.725 1.00 0.00 N ATOM 220 CA ARG A 16 -8.533 2.404 1.692 1.00 0.00 C ATOM 221 C ARG A 16 -7.965 3.755 1.298 1.00 0.00 C ATOM 222 O ARG A 16 -6.768 3.878 1.049 1.00 0.00 O ATOM 223 CB ARG A 16 -8.053 2.030 3.095 1.00 0.00 C ATOM 224 CG ARG A 16 -8.848 0.919 3.753 1.00 0.00 C ATOM 225 CD ARG A 16 -8.073 0.327 4.918 1.00 0.00 C ATOM 226 NE ARG A 16 -8.843 -0.667 5.651 1.00 0.00 N ATOM 227 CZ ARG A 16 -9.228 -0.528 6.916 1.00 0.00 C ATOM 228 NH1 ARG A 16 -8.944 0.586 7.586 1.00 0.00 N ATOM 229 NH2 ARG A 16 -9.904 -1.498 7.511 1.00 0.00 N ATOM 0 H ARG A 16 -7.262 0.906 0.988 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.622 2.447 1.702 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.007 1.728 3.040 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.096 2.916 3.729 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.804 1.307 4.104 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.069 0.141 3.023 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.156 -0.130 4.546 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.777 1.126 5.597 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.104 -1.524 5.164 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.429 1.338 7.129 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.242 0.687 8.556 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.129 -2.351 6.999 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.200 -1.392 8.481 1.00 0.00 H new ATOM 243 N ILE A 17 -8.809 4.761 1.221 1.00 0.00 N ATOM 244 CA ILE A 17 -8.354 6.081 0.824 1.00 0.00 C ATOM 245 C ILE A 17 -7.886 6.861 2.039 1.00 0.00 C ATOM 246 O ILE A 17 -8.697 7.355 2.821 1.00 0.00 O ATOM 247 CB ILE A 17 -9.446 6.892 0.100 1.00 0.00 C ATOM 248 CG1 ILE A 17 -10.340 5.978 -0.753 1.00 0.00 C ATOM 249 CG2 ILE A 17 -8.809 7.987 -0.746 1.00 0.00 C ATOM 250 CD1 ILE A 17 -9.646 5.376 -1.958 1.00 0.00 C ATOM 0 H ILE A 17 -9.806 4.695 1.426 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.530 5.930 0.127 1.00 0.00 H new ATOM 0 HB ILE A 17 -10.083 7.362 0.849 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.718 5.171 -0.126 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -11.204 6.549 -1.093 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.589 8.555 -1.254 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -8.234 8.654 -0.104 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.148 7.537 -1.486 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.347 4.745 -2.504 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -9.292 6.174 -2.610 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.799 4.775 -1.627 1.00 0.00 H new ATOM 262 N ALA A 18 -6.579 6.939 2.210 1.00 0.00 N ATOM 263 CA ALA A 18 -6.006 7.717 3.290 1.00 0.00 C ATOM 264 C ALA A 18 -6.174 9.202 2.998 1.00 0.00 C ATOM 265 O ALA A 18 -6.126 9.612 1.836 1.00 0.00 O ATOM 266 CB ALA A 18 -4.535 7.367 3.478 1.00 0.00 C ATOM 0 H ALA A 18 -5.895 6.473 1.614 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.529 7.479 4.216 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.121 7.961 4.293 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.441 6.308 3.716 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.990 7.582 2.559 1.00 0.00 H new ATOM 272 N PRO A 19 -6.376 10.028 4.040 1.00 0.00 N ATOM 273 CA PRO A 19 -6.534 11.484 3.886 1.00 0.00 C ATOM 274 C PRO A 19 -5.297 12.146 3.274 1.00 0.00 C ATOM 275 O PRO A 19 -5.298 13.337 2.977 1.00 0.00 O ATOM 276 CB PRO A 19 -6.766 11.982 5.315 1.00 0.00 C ATOM 277 CG PRO A 19 -6.262 10.892 6.196 1.00 0.00 C ATOM 278 CD PRO A 19 -6.484 9.611 5.446 1.00 0.00 C ATOM 0 HA PRO A 19 -7.349 11.730 3.205 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.232 12.915 5.498 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -7.823 12.178 5.497 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.205 11.032 6.423 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -6.794 10.883 7.147 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.738 8.859 5.702 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -7.461 9.179 5.665 1.00 0.00 H new ATOM 286 N ASN A 20 -4.248 11.353 3.087 1.00 0.00 N ATOM 287 CA ASN A 20 -3.058 11.794 2.366 1.00 0.00 C ATOM 288 C ASN A 20 -3.390 11.995 0.892 1.00 0.00 C ATOM 289 O ASN A 20 -2.647 12.634 0.145 1.00 0.00 O ATOM 290 CB ASN A 20 -1.942 10.756 2.502 1.00 0.00 C ATOM 291 CG ASN A 20 -0.685 11.316 3.135 1.00 0.00 C ATOM 292 OD1 ASN A 20 -0.229 12.405 2.793 1.00 0.00 O ATOM 293 ND2 ASN A 20 -0.103 10.562 4.054 1.00 0.00 N ATOM 0 H ASN A 20 -4.197 10.393 3.428 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.720 12.738 2.793 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.302 9.920 3.101 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.700 10.360 1.516 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.755 10.879 4.505 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.512 9.664 4.311 1.00 0.00 H new ATOM 300 N GLY A 21 -4.512 11.422 0.479 1.00 0.00 N ATOM 301 CA GLY A 21 -4.946 11.524 -0.895 1.00 0.00 C ATOM 302 C GLY A 21 -4.538 10.306 -1.683 1.00 0.00 C ATOM 303 O GLY A 21 -4.798 10.205 -2.878 1.00 0.00 O ATOM 0 H GLY A 21 -5.134 10.883 1.081 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.029 11.638 -0.930 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.517 12.416 -1.350 1.00 0.00 H new ATOM 307 N ARG A 22 -3.890 9.378 -1.003 1.00 0.00 N ATOM 308 CA ARG A 22 -3.393 8.172 -1.637 1.00 0.00 C ATOM 309 C ARG A 22 -4.216 6.964 -1.225 1.00 0.00 C ATOM 310 O ARG A 22 -4.191 6.559 -0.062 1.00 0.00 O ATOM 311 CB ARG A 22 -1.924 7.925 -1.277 1.00 0.00 C ATOM 312 CG ARG A 22 -1.190 9.146 -0.746 1.00 0.00 C ATOM 313 CD ARG A 22 -0.336 9.799 -1.824 1.00 0.00 C ATOM 314 NE ARG A 22 -1.137 10.359 -2.914 1.00 0.00 N ATOM 315 CZ ARG A 22 -0.963 11.584 -3.412 1.00 0.00 C ATOM 316 NH1 ARG A 22 -0.039 12.387 -2.906 1.00 0.00 N ATOM 317 NH2 ARG A 22 -1.717 12.008 -4.418 1.00 0.00 N ATOM 0 H ARG A 22 -3.695 9.438 -0.004 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.477 8.315 -2.714 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.875 7.134 -0.529 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.403 7.560 -2.162 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.912 9.869 -0.366 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.558 8.855 0.093 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.265 10.590 -1.376 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.357 9.062 -2.229 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.872 9.778 -3.317 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.544 12.070 -2.132 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.090 13.323 -3.291 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.432 11.397 -4.812 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.582 12.945 -4.797 1.00 0.00 H new ATOM 331 N PRO A 23 -4.997 6.405 -2.158 1.00 0.00 N ATOM 332 CA PRO A 23 -5.616 5.095 -1.976 1.00 0.00 C ATOM 333 C PRO A 23 -4.565 4.034 -1.698 1.00 0.00 C ATOM 334 O PRO A 23 -3.694 3.782 -2.533 1.00 0.00 O ATOM 335 CB PRO A 23 -6.282 4.818 -3.324 1.00 0.00 C ATOM 336 CG PRO A 23 -6.518 6.164 -3.915 1.00 0.00 C ATOM 337 CD PRO A 23 -5.378 7.025 -3.441 1.00 0.00 C ATOM 0 HA PRO A 23 -6.310 5.077 -1.136 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.642 4.211 -3.964 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.217 4.272 -3.199 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.544 6.114 -5.004 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.476 6.571 -3.591 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.550 7.023 -4.150 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.684 8.063 -3.311 1.00 0.00 H new ATOM 345 N PHE A 24 -4.633 3.424 -0.532 1.00 0.00 N ATOM 346 CA PHE A 24 -3.662 2.412 -0.177 1.00 0.00 C ATOM 347 C PHE A 24 -4.330 1.056 -0.121 1.00 0.00 C ATOM 348 O PHE A 24 -5.366 0.869 0.523 1.00 0.00 O ATOM 349 CB PHE A 24 -2.909 2.758 1.120 1.00 0.00 C ATOM 350 CG PHE A 24 -3.631 2.491 2.416 1.00 0.00 C ATOM 351 CD1 PHE A 24 -3.541 1.254 3.048 1.00 0.00 C ATOM 352 CD2 PHE A 24 -4.372 3.492 3.020 1.00 0.00 C ATOM 353 CE1 PHE A 24 -4.179 1.029 4.251 1.00 0.00 C ATOM 354 CE2 PHE A 24 -5.016 3.269 4.221 1.00 0.00 C ATOM 355 CZ PHE A 24 -4.919 2.036 4.838 1.00 0.00 C ATOM 0 H PHE A 24 -5.342 3.609 0.178 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.898 2.378 -0.954 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.974 2.198 1.130 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.646 3.815 1.089 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.966 0.462 2.592 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.447 4.460 2.546 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.099 0.066 4.733 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.595 4.058 4.678 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.421 1.861 5.778 1.00 0.00 H new ATOM 365 N PHE A 25 -3.745 0.128 -0.834 1.00 0.00 N ATOM 366 CA PHE A 25 -4.328 -1.171 -1.027 1.00 0.00 C ATOM 367 C PHE A 25 -3.812 -2.137 0.003 1.00 0.00 C ATOM 368 O PHE A 25 -2.669 -2.601 -0.056 1.00 0.00 O ATOM 369 CB PHE A 25 -4.039 -1.668 -2.443 1.00 0.00 C ATOM 370 CG PHE A 25 -4.253 -0.609 -3.488 1.00 0.00 C ATOM 371 CD1 PHE A 25 -5.506 -0.411 -4.037 1.00 0.00 C ATOM 372 CD2 PHE A 25 -3.208 0.201 -3.904 1.00 0.00 C ATOM 373 CE1 PHE A 25 -5.718 0.571 -4.984 1.00 0.00 C ATOM 374 CE2 PHE A 25 -3.412 1.185 -4.853 1.00 0.00 C ATOM 375 CZ PHE A 25 -4.671 1.371 -5.393 1.00 0.00 C ATOM 0 H PHE A 25 -2.846 0.255 -1.299 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.409 -1.098 -0.904 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.009 -2.021 -2.496 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.680 -2.522 -2.661 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -6.330 -1.033 -3.721 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -2.224 0.062 -3.482 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -6.703 0.713 -5.404 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.589 1.808 -5.172 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.834 2.140 -6.133 1.00 0.00 H new ATOM 385 N ILE A 26 -4.658 -2.409 0.967 1.00 0.00 N ATOM 386 CA ILE A 26 -4.337 -3.362 1.983 1.00 0.00 C ATOM 387 C ILE A 26 -4.914 -4.727 1.602 1.00 0.00 C ATOM 388 O ILE A 26 -6.128 -4.938 1.562 1.00 0.00 O ATOM 389 CB ILE A 26 -4.795 -2.885 3.389 1.00 0.00 C ATOM 390 CG1 ILE A 26 -4.089 -3.704 4.468 1.00 0.00 C ATOM 391 CG2 ILE A 26 -6.306 -2.903 3.558 1.00 0.00 C ATOM 392 CD1 ILE A 26 -4.817 -4.961 4.900 1.00 0.00 C ATOM 0 H ILE A 26 -5.577 -1.977 1.063 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.253 -3.461 2.049 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.505 -1.840 3.496 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.101 -3.983 4.102 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.939 -3.071 5.343 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.564 -2.560 4.560 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.763 -2.244 2.820 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.676 -3.918 3.416 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.236 -5.472 5.668 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.795 -4.695 5.301 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.944 -5.621 4.042 1.00 0.00 H new ATOM 404 N ASP A 27 -4.017 -5.628 1.252 1.00 0.00 N ATOM 405 CA ASP A 27 -4.391 -6.970 0.851 1.00 0.00 C ATOM 406 C ASP A 27 -4.717 -7.792 2.091 1.00 0.00 C ATOM 407 O ASP A 27 -3.929 -7.846 3.037 1.00 0.00 O ATOM 408 CB ASP A 27 -3.263 -7.608 0.030 1.00 0.00 C ATOM 409 CG ASP A 27 -2.870 -8.984 0.514 1.00 0.00 C ATOM 410 OD1 ASP A 27 -3.598 -9.955 0.229 1.00 0.00 O ATOM 411 OD2 ASP A 27 -1.835 -9.097 1.192 1.00 0.00 O ATOM 0 H ASP A 27 -3.012 -5.452 1.238 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.278 -6.936 0.218 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.575 -7.673 -1.012 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.389 -6.957 0.061 1.00 0.00 H new ATOM 416 N HIS A 28 -5.885 -8.410 2.100 1.00 0.00 N ATOM 417 CA HIS A 28 -6.337 -9.143 3.272 1.00 0.00 C ATOM 418 C HIS A 28 -6.109 -10.640 3.102 1.00 0.00 C ATOM 419 O HIS A 28 -6.613 -11.448 3.880 1.00 0.00 O ATOM 420 CB HIS A 28 -7.818 -8.851 3.542 1.00 0.00 C ATOM 421 CG HIS A 28 -8.061 -7.498 4.140 1.00 0.00 C ATOM 422 ND1 HIS A 28 -7.940 -7.227 5.488 1.00 0.00 N ATOM 423 CD2 HIS A 28 -8.413 -6.329 3.557 1.00 0.00 C ATOM 424 CE1 HIS A 28 -8.206 -5.951 5.704 1.00 0.00 C ATOM 425 NE2 HIS A 28 -8.496 -5.387 4.550 1.00 0.00 N ATOM 0 H HIS A 28 -6.535 -8.420 1.314 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.752 -8.810 4.130 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.372 -8.931 2.607 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.214 -9.613 4.214 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -8.595 -6.168 2.505 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -8.189 -5.455 6.663 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -8.743 -4.406 4.416 1.00 0.00 H new ATOM 434 N ASN A 29 -5.342 -11.008 2.083 1.00 0.00 N ATOM 435 CA ASN A 29 -5.049 -12.398 1.808 1.00 0.00 C ATOM 436 C ASN A 29 -3.667 -12.752 2.332 1.00 0.00 C ATOM 437 O ASN A 29 -3.499 -13.733 3.060 1.00 0.00 O ATOM 438 CB ASN A 29 -5.117 -12.665 0.303 1.00 0.00 C ATOM 439 CG ASN A 29 -6.287 -11.970 -0.368 1.00 0.00 C ATOM 440 OD1 ASN A 29 -7.425 -12.438 -0.299 1.00 0.00 O ATOM 441 ND2 ASN A 29 -6.020 -10.840 -1.010 1.00 0.00 N ATOM 0 H ASN A 29 -4.911 -10.352 1.432 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.791 -13.018 2.311 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.189 -12.333 -0.162 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.193 -13.739 0.133 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.771 -10.325 -1.470 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.064 -10.486 -1.044 1.00 0.00 H new ATOM 448 N THR A 30 -2.682 -11.945 1.963 1.00 0.00 N ATOM 449 CA THR A 30 -1.311 -12.183 2.385 1.00 0.00 C ATOM 450 C THR A 30 -0.844 -11.100 3.360 1.00 0.00 C ATOM 451 O THR A 30 0.317 -11.078 3.774 1.00 0.00 O ATOM 452 CB THR A 30 -0.359 -12.262 1.169 1.00 0.00 C ATOM 453 OG1 THR A 30 -0.392 -11.049 0.406 1.00 0.00 O ATOM 454 CG2 THR A 30 -0.742 -13.421 0.265 1.00 0.00 C ATOM 0 H THR A 30 -2.807 -11.122 1.374 1.00 0.00 H new ATOM 0 HA THR A 30 -1.285 -13.144 2.900 1.00 0.00 H new ATOM 0 HB THR A 30 0.649 -12.414 1.555 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.844 -10.350 0.923 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.061 -13.460 -0.585 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.679 -14.355 0.824 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.762 -13.281 -0.094 1.00 0.00 H new ATOM 462 N LYS A 31 -1.776 -10.213 3.717 1.00 0.00 N ATOM 463 CA LYS A 31 -1.543 -9.147 4.689 1.00 0.00 C ATOM 464 C LYS A 31 -0.421 -8.200 4.257 1.00 0.00 C ATOM 465 O LYS A 31 0.623 -8.116 4.908 1.00 0.00 O ATOM 466 CB LYS A 31 -1.247 -9.733 6.071 1.00 0.00 C ATOM 467 CG LYS A 31 -2.342 -9.453 7.088 1.00 0.00 C ATOM 468 CD LYS A 31 -3.161 -10.701 7.388 1.00 0.00 C ATOM 469 CE LYS A 31 -4.606 -10.355 7.704 1.00 0.00 C ATOM 470 NZ LYS A 31 -5.252 -11.385 8.555 1.00 0.00 N ATOM 0 H LYS A 31 -2.722 -10.216 3.335 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.459 -8.558 4.742 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.112 -10.811 5.980 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.306 -9.323 6.438 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.896 -9.079 8.010 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.998 -8.669 6.710 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.126 -11.375 6.532 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.720 -11.233 8.231 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.645 -9.390 8.210 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.165 -10.250 6.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.236 -11.110 8.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.238 -12.301 8.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.735 -11.467 9.453 1.00 0.00 H new ATOM 484 N THR A 32 -0.643 -7.485 3.161 1.00 0.00 N ATOM 485 CA THR A 32 0.293 -6.460 2.715 1.00 0.00 C ATOM 486 C THR A 32 -0.397 -5.099 2.623 1.00 0.00 C ATOM 487 O THR A 32 -1.571 -5.012 2.267 1.00 0.00 O ATOM 488 CB THR A 32 0.914 -6.793 1.343 1.00 0.00 C ATOM 489 OG1 THR A 32 0.635 -8.154 0.978 1.00 0.00 O ATOM 490 CG2 THR A 32 2.419 -6.566 1.367 1.00 0.00 C ATOM 0 H THR A 32 -1.463 -7.596 2.565 1.00 0.00 H new ATOM 0 HA THR A 32 1.090 -6.427 3.458 1.00 0.00 H new ATOM 0 HB THR A 32 0.468 -6.130 0.602 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.332 -8.272 0.870 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.839 -6.806 0.390 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.626 -5.522 1.604 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.872 -7.207 2.124 1.00 0.00 H new ATOM 498 N THR A 33 0.335 -4.043 2.948 1.00 0.00 N ATOM 499 CA THR A 33 -0.198 -2.686 2.877 1.00 0.00 C ATOM 500 C THR A 33 0.656 -1.828 1.954 1.00 0.00 C ATOM 501 O THR A 33 1.741 -1.392 2.329 1.00 0.00 O ATOM 502 CB THR A 33 -0.243 -2.026 4.267 1.00 0.00 C ATOM 503 OG1 THR A 33 0.114 -2.983 5.275 1.00 0.00 O ATOM 504 CG2 THR A 33 -1.625 -1.469 4.560 1.00 0.00 C ATOM 0 H THR A 33 1.303 -4.098 3.265 1.00 0.00 H new ATOM 0 HA THR A 33 -1.213 -2.757 2.486 1.00 0.00 H new ATOM 0 HB THR A 33 0.471 -1.203 4.276 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.085 -2.556 6.157 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.630 -1.008 5.548 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.883 -0.721 3.810 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.356 -2.277 4.533 1.00 0.00 H new ATOM 512 N THR A 34 0.182 -1.613 0.740 1.00 0.00 N ATOM 513 CA THR A 34 0.932 -0.845 -0.236 1.00 0.00 C ATOM 514 C THR A 34 0.110 0.322 -0.785 1.00 0.00 C ATOM 515 O THR A 34 -1.110 0.239 -0.883 1.00 0.00 O ATOM 516 CB THR A 34 1.411 -1.746 -1.397 1.00 0.00 C ATOM 517 OG1 THR A 34 2.289 -1.011 -2.257 1.00 0.00 O ATOM 518 CG2 THR A 34 0.233 -2.291 -2.200 1.00 0.00 C ATOM 0 H THR A 34 -0.718 -1.959 0.407 1.00 0.00 H new ATOM 0 HA THR A 34 1.803 -0.436 0.276 1.00 0.00 H new ATOM 0 HB THR A 34 1.947 -2.592 -0.967 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.590 -1.589 -2.989 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.604 -2.921 -3.009 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.411 -2.881 -1.547 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.337 -1.461 -2.618 1.00 0.00 H new ATOM 526 N TRP A 35 0.782 1.418 -1.119 1.00 0.00 N ATOM 527 CA TRP A 35 0.134 2.536 -1.795 1.00 0.00 C ATOM 528 C TRP A 35 0.228 2.331 -3.295 1.00 0.00 C ATOM 529 O TRP A 35 -0.491 2.951 -4.081 1.00 0.00 O ATOM 530 CB TRP A 35 0.810 3.862 -1.448 1.00 0.00 C ATOM 531 CG TRP A 35 1.138 4.038 0.001 1.00 0.00 C ATOM 532 CD1 TRP A 35 2.257 3.597 0.643 1.00 0.00 C ATOM 533 CD2 TRP A 35 0.350 4.713 0.985 1.00 0.00 C ATOM 534 NE1 TRP A 35 2.215 3.959 1.962 1.00 0.00 N ATOM 535 CE2 TRP A 35 1.052 4.644 2.200 1.00 0.00 C ATOM 536 CE3 TRP A 35 -0.882 5.369 0.953 1.00 0.00 C ATOM 537 CZ2 TRP A 35 0.560 5.210 3.373 1.00 0.00 C ATOM 538 CZ3 TRP A 35 -1.367 5.927 2.114 1.00 0.00 C ATOM 539 CH2 TRP A 35 -0.651 5.846 3.308 1.00 0.00 C ATOM 0 H TRP A 35 1.775 1.556 -0.933 1.00 0.00 H new ATOM 0 HA TRP A 35 -0.905 2.573 -1.468 1.00 0.00 H new ATOM 0 HB2 TRP A 35 1.729 3.948 -2.027 1.00 0.00 H new ATOM 0 HB3 TRP A 35 0.159 4.678 -1.761 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.059 3.043 0.178 1.00 0.00 H new ATOM 0 HE1 TRP A 35 2.933 3.752 2.656 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -1.444 5.437 0.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 1.112 5.150 4.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.319 6.437 2.100 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -1.061 6.295 4.201 1.00 0.00 H new ATOM 550 N GLU A 36 1.142 1.458 -3.671 1.00 0.00 N ATOM 551 CA GLU A 36 1.446 1.198 -5.062 1.00 0.00 C ATOM 552 C GLU A 36 0.454 0.204 -5.647 1.00 0.00 C ATOM 553 O GLU A 36 0.403 -0.953 -5.228 1.00 0.00 O ATOM 554 CB GLU A 36 2.874 0.667 -5.186 1.00 0.00 C ATOM 555 CG GLU A 36 3.826 1.244 -4.145 1.00 0.00 C ATOM 556 CD GLU A 36 4.036 2.735 -4.305 1.00 0.00 C ATOM 557 OE1 GLU A 36 4.207 3.201 -5.451 1.00 0.00 O ATOM 558 OE2 GLU A 36 4.032 3.451 -3.283 1.00 0.00 O ATOM 0 H GLU A 36 1.697 0.907 -3.016 1.00 0.00 H new ATOM 0 HA GLU A 36 1.364 2.129 -5.623 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.860 -0.419 -5.092 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.254 0.896 -6.182 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.433 1.042 -3.148 1.00 0.00 H new ATOM 0 HG3 GLU A 36 4.788 0.736 -4.218 1.00 0.00 H new ATOM 565 N ASP A 37 -0.338 0.672 -6.601 1.00 0.00 N ATOM 566 CA ASP A 37 -1.348 -0.158 -7.247 1.00 0.00 C ATOM 567 C ASP A 37 -0.700 -1.301 -8.026 1.00 0.00 C ATOM 568 O ASP A 37 0.096 -1.072 -8.940 1.00 0.00 O ATOM 569 CB ASP A 37 -2.216 0.693 -8.176 1.00 0.00 C ATOM 570 CG ASP A 37 -3.157 -0.148 -9.008 1.00 0.00 C ATOM 571 OD1 ASP A 37 -2.762 -0.569 -10.112 1.00 0.00 O ATOM 572 OD2 ASP A 37 -4.292 -0.398 -8.557 1.00 0.00 O ATOM 0 H ASP A 37 -0.301 1.630 -6.948 1.00 0.00 H new ATOM 0 HA ASP A 37 -1.980 -0.592 -6.472 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.793 1.402 -7.583 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -1.574 1.278 -8.835 1.00 0.00 H new ATOM 577 N PRO A 38 -1.044 -2.549 -7.668 1.00 0.00 N ATOM 578 CA PRO A 38 -0.437 -3.746 -8.253 1.00 0.00 C ATOM 579 C PRO A 38 -1.012 -4.124 -9.618 1.00 0.00 C ATOM 580 O PRO A 38 -0.744 -5.210 -10.136 1.00 0.00 O ATOM 581 CB PRO A 38 -0.758 -4.825 -7.221 1.00 0.00 C ATOM 582 CG PRO A 38 -2.046 -4.394 -6.611 1.00 0.00 C ATOM 583 CD PRO A 38 -2.046 -2.886 -6.640 1.00 0.00 C ATOM 0 HA PRO A 38 0.626 -3.601 -8.447 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.850 -5.805 -7.689 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.029 -4.902 -6.471 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.893 -4.793 -7.169 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.135 -4.763 -5.589 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.029 -2.492 -6.897 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.778 -2.468 -5.670 1.00 0.00 H new ATOM 591 N ARG A 39 -1.812 -3.246 -10.200 1.00 0.00 N ATOM 592 CA ARG A 39 -2.335 -3.476 -11.532 1.00 0.00 C ATOM 593 C ARG A 39 -1.562 -2.635 -12.537 1.00 0.00 C ATOM 594 O ARG A 39 -1.199 -3.114 -13.608 1.00 0.00 O ATOM 595 CB ARG A 39 -3.830 -3.153 -11.600 1.00 0.00 C ATOM 596 CG ARG A 39 -4.521 -3.115 -10.245 1.00 0.00 C ATOM 597 CD ARG A 39 -5.187 -4.439 -9.898 1.00 0.00 C ATOM 598 NE ARG A 39 -4.770 -5.536 -10.772 1.00 0.00 N ATOM 599 CZ ARG A 39 -5.615 -6.307 -11.460 1.00 0.00 C ATOM 600 NH1 ARG A 39 -6.921 -6.050 -11.444 1.00 0.00 N ATOM 601 NH2 ARG A 39 -5.144 -7.312 -12.187 1.00 0.00 N ATOM 0 H ARG A 39 -2.111 -2.371 -9.771 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.212 -4.531 -11.777 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.960 -2.188 -12.089 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.323 -3.897 -12.226 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.791 -2.865 -9.475 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.270 -2.323 -10.244 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.954 -4.697 -8.865 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.269 -4.323 -9.961 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.771 -5.723 -10.861 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.279 -5.262 -10.905 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.564 -6.641 -11.971 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.141 -7.492 -12.218 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.785 -7.904 -12.715 1.00 0.00 H new ATOM 615 N LEU A 40 -1.318 -1.380 -12.179 1.00 0.00 N ATOM 616 CA LEU A 40 -0.503 -0.493 -12.996 1.00 0.00 C ATOM 617 C LEU A 40 0.967 -0.883 -12.887 1.00 0.00 C ATOM 618 O LEU A 40 1.710 -0.849 -13.872 1.00 0.00 O ATOM 619 CB LEU A 40 -0.694 0.968 -12.563 1.00 0.00 C ATOM 620 CG LEU A 40 -2.140 1.470 -12.583 1.00 0.00 C ATOM 621 CD1 LEU A 40 -2.293 2.676 -11.669 1.00 0.00 C ATOM 622 CD2 LEU A 40 -2.564 1.819 -14.000 1.00 0.00 C ATOM 0 H LEU A 40 -1.675 -0.953 -11.324 1.00 0.00 H new ATOM 0 HA LEU A 40 -0.821 -0.591 -14.034 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.299 1.086 -11.554 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.096 1.605 -13.215 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.788 0.673 -12.218 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.326 3.022 -11.693 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.028 2.396 -10.649 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.634 3.476 -12.008 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.595 2.174 -13.994 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.913 2.600 -14.392 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.489 0.933 -14.631 1.00 0.00 H new ATOM 634 N LYS A 41 1.380 -1.260 -11.683 1.00 0.00 N ATOM 635 CA LYS A 41 2.746 -1.695 -11.444 1.00 0.00 C ATOM 636 C LYS A 41 2.794 -3.212 -11.296 1.00 0.00 C ATOM 637 O LYS A 41 3.071 -3.902 -12.302 1.00 0.00 O ATOM 638 CB LYS A 41 3.315 -1.026 -10.187 1.00 0.00 C ATOM 639 CG LYS A 41 3.090 0.477 -10.129 1.00 0.00 C ATOM 640 CD LYS A 41 3.289 1.014 -8.721 1.00 0.00 C ATOM 641 CE LYS A 41 4.757 1.256 -8.413 1.00 0.00 C ATOM 642 NZ LYS A 41 4.996 2.633 -7.903 1.00 0.00 N ATOM 643 OXT LYS A 41 2.542 -3.711 -10.181 1.00 0.00 O ATOM 0 H LYS A 41 0.784 -1.272 -10.855 1.00 0.00 H new ATOM 0 HA LYS A 41 3.356 -1.401 -12.298 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.863 -1.485 -9.308 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.385 -1.225 -10.135 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.779 0.976 -10.811 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.081 0.709 -10.469 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.735 1.945 -8.605 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.878 0.307 -8.001 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.097 0.531 -7.674 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.349 1.095 -9.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.983 2.904 -8.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.360 3.298 -8.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.812 2.661 -6.880 1.00 0.00 H new TER 657 LYS A 41