USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 349 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 32 HIS : no HD1:sc= -17.5! C(o=-17!,f=-26!) USER MOD Set 1.2: A 35 THR OG1 : rot -139:sc= 0.0582! USER MOD Set 1.3: A 37 THR OG1 : rot 85:sc= -0.0561 USER MOD Set 2.1: A 23 GLN : amide:sc= 0 X(o=-1.8,f=-1.8) USER MOD Set 2.2: A 28 THR OG1 : rot 180:sc= -1.76! USER MOD Single : A 1 ASP N :NH3+ 131:sc= 0.0657 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.69 K(o=-1.7,f=-6.4!) USER MOD Single : A 7 ASN : amide:sc= 0.0421 K(o=0.042,f=-1.6!) USER MOD Single : A 11 THR OG1 : rot 102:sc= 0.08 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl -104:sc= -0.807 (180deg=-4.58!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.48 USER MOD Single : A 30 TYR OH : rot 180:sc= -0.0277 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 47 SER OG : rot 180:sc= -0.937 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.375 K(o=-0.37,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.836 16.450 -6.239 1.00 0.00 N ATOM 2 CA ASP A 1 -2.710 15.247 -5.365 1.00 0.00 C ATOM 3 C ASP A 1 -3.936 14.345 -5.525 1.00 0.00 C ATOM 4 O ASP A 1 -4.870 14.670 -6.232 1.00 0.00 O ATOM 5 CB ASP A 1 -2.632 15.798 -3.942 1.00 0.00 C ATOM 6 CG ASP A 1 -1.166 15.961 -3.536 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.572 16.956 -3.918 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.661 15.087 -2.851 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.635 17.306 -5.683 1.00 0.00 H new ATOM 0 H2 ASP A 1 -2.159 16.381 -7.025 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.803 16.503 -6.619 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.838 14.644 -5.617 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -3.145 16.758 -3.884 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -3.139 15.124 -3.252 1.00 0.00 H new ATOM 13 N SER A 2 -3.941 13.214 -4.875 1.00 0.00 N ATOM 14 CA SER A 2 -5.107 12.291 -4.990 1.00 0.00 C ATOM 15 C SER A 2 -5.558 12.188 -6.450 1.00 0.00 C ATOM 16 O SER A 2 -6.511 12.818 -6.862 1.00 0.00 O ATOM 17 CB SER A 2 -6.202 12.927 -4.135 1.00 0.00 C ATOM 18 OG SER A 2 -6.819 11.923 -3.341 1.00 0.00 O ATOM 0 H SER A 2 -3.188 12.888 -4.269 1.00 0.00 H new ATOM 0 HA SER A 2 -4.867 11.280 -4.659 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.777 13.702 -3.497 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.943 13.410 -4.772 1.00 0.00 H new ATOM 0 HG SER A 2 -7.521 12.327 -2.790 1.00 0.00 H new ATOM 24 N PHE A 3 -4.877 11.399 -7.235 1.00 0.00 N ATOM 25 CA PHE A 3 -5.265 11.256 -8.668 1.00 0.00 C ATOM 26 C PHE A 3 -5.908 9.886 -8.907 1.00 0.00 C ATOM 27 O PHE A 3 -5.502 9.143 -9.779 1.00 0.00 O ATOM 28 CB PHE A 3 -3.955 11.379 -9.446 1.00 0.00 C ATOM 29 CG PHE A 3 -4.201 12.128 -10.734 1.00 0.00 C ATOM 30 CD1 PHE A 3 -5.255 11.748 -11.574 1.00 0.00 C ATOM 31 CD2 PHE A 3 -3.375 13.202 -11.089 1.00 0.00 C ATOM 32 CE1 PHE A 3 -5.484 12.442 -12.768 1.00 0.00 C ATOM 33 CE2 PHE A 3 -3.604 13.895 -12.283 1.00 0.00 C ATOM 34 CZ PHE A 3 -4.659 13.516 -13.123 1.00 0.00 C ATOM 0 H PHE A 3 -4.069 10.847 -6.947 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.993 12.006 -8.977 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.211 11.902 -8.845 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.553 10.389 -9.660 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -5.891 10.919 -11.301 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -2.562 13.495 -10.442 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.297 12.149 -13.415 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.967 14.723 -12.557 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.836 14.052 -14.044 1.00 0.00 H new ATOM 44 N TRP A 4 -6.908 9.546 -8.139 1.00 0.00 N ATOM 45 CA TRP A 4 -7.577 8.227 -8.322 1.00 0.00 C ATOM 46 C TRP A 4 -8.563 7.971 -7.179 1.00 0.00 C ATOM 47 O TRP A 4 -9.753 8.176 -7.316 1.00 0.00 O ATOM 48 CB TRP A 4 -6.445 7.198 -8.294 1.00 0.00 C ATOM 49 CG TRP A 4 -6.333 6.543 -9.633 1.00 0.00 C ATOM 50 CD1 TRP A 4 -7.380 6.203 -10.421 1.00 0.00 C ATOM 51 CD2 TRP A 4 -5.132 6.145 -10.354 1.00 0.00 C ATOM 52 NE1 TRP A 4 -6.897 5.621 -11.579 1.00 0.00 N ATOM 53 CE2 TRP A 4 -5.518 5.563 -11.585 1.00 0.00 C ATOM 54 CE3 TRP A 4 -3.758 6.230 -10.063 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -4.575 5.083 -12.495 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -2.806 5.749 -10.977 1.00 0.00 C ATOM 57 CH2 TRP A 4 -3.214 5.177 -12.189 1.00 0.00 C ATOM 0 H TRP A 4 -7.290 10.126 -7.392 1.00 0.00 H new ATOM 0 HA TRP A 4 -8.147 8.180 -9.250 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -5.504 7.684 -8.035 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -6.639 6.449 -7.526 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -8.422 6.360 -10.184 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.488 5.277 -12.336 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.433 6.668 -9.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.894 4.642 -13.428 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.754 5.821 -10.744 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.477 4.809 -12.887 1.00 0.00 H new ATOM 68 N ASN A 5 -8.078 7.526 -6.052 1.00 0.00 N ATOM 69 CA ASN A 5 -8.990 7.258 -4.902 1.00 0.00 C ATOM 70 C ASN A 5 -8.285 7.585 -3.583 1.00 0.00 C ATOM 71 O ASN A 5 -7.139 7.233 -3.387 1.00 0.00 O ATOM 72 CB ASN A 5 -9.303 5.764 -4.987 1.00 0.00 C ATOM 73 CG ASN A 5 -10.787 5.570 -5.305 1.00 0.00 C ATOM 74 OD1 ASN A 5 -11.607 6.402 -4.966 1.00 0.00 O ATOM 75 ND2 ASN A 5 -11.171 4.501 -5.946 1.00 0.00 N ATOM 0 H ASN A 5 -7.091 7.336 -5.877 1.00 0.00 H new ATOM 0 HA ASN A 5 -9.894 7.867 -4.939 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -8.691 5.297 -5.758 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -9.055 5.276 -4.044 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -12.158 4.363 -6.163 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -10.484 3.803 -6.231 1.00 0.00 H new ATOM 82 N PRO A 6 -9.000 8.253 -2.719 1.00 0.00 N ATOM 83 CA PRO A 6 -8.440 8.636 -1.401 1.00 0.00 C ATOM 84 C PRO A 6 -8.334 7.409 -0.487 1.00 0.00 C ATOM 85 O PRO A 6 -7.346 6.703 -0.495 1.00 0.00 O ATOM 86 CB PRO A 6 -9.456 9.638 -0.859 1.00 0.00 C ATOM 87 CG PRO A 6 -10.740 9.301 -1.548 1.00 0.00 C ATOM 88 CD PRO A 6 -10.383 8.710 -2.887 1.00 0.00 C ATOM 0 HA PRO A 6 -7.434 9.051 -1.465 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -9.555 9.553 0.223 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -9.151 10.663 -1.072 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -11.320 8.592 -0.957 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -11.356 10.192 -1.672 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -11.046 7.885 -3.148 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.464 9.449 -3.684 1.00 0.00 H new ATOM 96 N ASN A 7 -9.343 7.151 0.300 1.00 0.00 N ATOM 97 CA ASN A 7 -9.295 5.974 1.211 1.00 0.00 C ATOM 98 C ASN A 7 -10.129 4.824 0.637 1.00 0.00 C ATOM 99 O ASN A 7 -10.936 4.229 1.323 1.00 0.00 O ATOM 100 CB ASN A 7 -9.898 6.470 2.525 1.00 0.00 C ATOM 101 CG ASN A 7 -11.245 7.141 2.252 1.00 0.00 C ATOM 102 OD1 ASN A 7 -11.303 8.322 1.971 1.00 0.00 O ATOM 103 ND2 ASN A 7 -12.339 6.433 2.322 1.00 0.00 N ATOM 0 H ASN A 7 -10.198 7.705 0.351 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.282 5.594 1.343 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.029 5.636 3.214 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -9.220 7.176 3.004 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -13.242 6.871 2.141 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -12.291 5.442 2.558 1.00 0.00 H new ATOM 110 N ALA A 8 -9.940 4.508 -0.614 1.00 0.00 N ATOM 111 CA ALA A 8 -10.721 3.397 -1.228 1.00 0.00 C ATOM 112 C ALA A 8 -9.803 2.211 -1.537 1.00 0.00 C ATOM 113 O ALA A 8 -8.600 2.354 -1.635 1.00 0.00 O ATOM 114 CB ALA A 8 -11.296 3.981 -2.519 1.00 0.00 C ATOM 0 H ALA A 8 -9.279 4.971 -1.238 1.00 0.00 H new ATOM 0 HA ALA A 8 -11.503 3.028 -0.565 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -11.886 3.221 -3.031 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -11.931 4.834 -2.281 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.481 4.304 -3.167 1.00 0.00 H new ATOM 120 N PHE A 9 -10.360 1.041 -1.690 1.00 0.00 N ATOM 121 CA PHE A 9 -9.518 -0.151 -1.994 1.00 0.00 C ATOM 122 C PHE A 9 -8.615 0.131 -3.197 1.00 0.00 C ATOM 123 O PHE A 9 -9.083 0.416 -4.282 1.00 0.00 O ATOM 124 CB PHE A 9 -10.511 -1.268 -2.317 1.00 0.00 C ATOM 125 CG PHE A 9 -10.197 -2.479 -1.472 1.00 0.00 C ATOM 126 CD1 PHE A 9 -10.474 -2.466 -0.100 1.00 0.00 C ATOM 127 CD2 PHE A 9 -9.628 -3.615 -2.062 1.00 0.00 C ATOM 128 CE1 PHE A 9 -10.182 -3.590 0.683 1.00 0.00 C ATOM 129 CE2 PHE A 9 -9.337 -4.737 -1.278 1.00 0.00 C ATOM 130 CZ PHE A 9 -9.613 -4.725 0.093 1.00 0.00 C ATOM 0 H PHE A 9 -11.361 0.859 -1.618 1.00 0.00 H new ATOM 0 HA PHE A 9 -8.864 -0.416 -1.163 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -11.530 -0.931 -2.124 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -10.455 -1.525 -3.375 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -10.913 -1.590 0.354 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -9.414 -3.625 -3.121 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -10.396 -3.581 1.742 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -8.899 -5.613 -1.732 1.00 0.00 H new ATOM 0 HZ PHE A 9 -9.387 -5.592 0.697 1.00 0.00 H new ATOM 140 N GLU A 10 -7.326 0.055 -3.015 1.00 0.00 N ATOM 141 CA GLU A 10 -6.397 0.320 -4.150 1.00 0.00 C ATOM 142 C GLU A 10 -5.368 -0.806 -4.266 1.00 0.00 C ATOM 143 O GLU A 10 -5.419 -1.784 -3.547 1.00 0.00 O ATOM 144 CB GLU A 10 -5.710 1.640 -3.798 1.00 0.00 C ATOM 145 CG GLU A 10 -6.298 2.766 -4.651 1.00 0.00 C ATOM 146 CD GLU A 10 -5.172 3.686 -5.127 1.00 0.00 C ATOM 147 OE1 GLU A 10 -4.058 3.516 -4.662 1.00 0.00 O ATOM 148 OE2 GLU A 10 -5.444 4.547 -5.949 1.00 0.00 O ATOM 0 H GLU A 10 -6.876 -0.179 -2.130 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.918 0.373 -5.106 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.847 1.862 -2.740 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.637 1.561 -3.971 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.828 2.349 -5.507 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.026 3.334 -4.071 1.00 0.00 H new ATOM 155 N THR A 11 -4.432 -0.676 -5.166 1.00 0.00 N ATOM 156 CA THR A 11 -3.399 -1.740 -5.329 1.00 0.00 C ATOM 157 C THR A 11 -2.427 -1.718 -4.146 1.00 0.00 C ATOM 158 O THR A 11 -2.723 -1.184 -3.095 1.00 0.00 O ATOM 159 CB THR A 11 -2.672 -1.391 -6.627 1.00 0.00 C ATOM 160 OG1 THR A 11 -3.582 -0.773 -7.527 1.00 0.00 O ATOM 161 CG2 THR A 11 -2.115 -2.667 -7.260 1.00 0.00 C ATOM 0 H THR A 11 -4.337 0.121 -5.796 1.00 0.00 H new ATOM 0 HA THR A 11 -3.836 -2.738 -5.363 1.00 0.00 H new ATOM 0 HB THR A 11 -1.852 -0.706 -6.411 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.437 0.196 -7.525 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.597 -2.418 -8.186 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.417 -3.141 -6.570 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.934 -3.353 -7.476 1.00 0.00 H new ATOM 169 N ASP A 12 -1.270 -2.295 -4.312 1.00 0.00 N ATOM 170 CA ASP A 12 -0.277 -2.311 -3.201 1.00 0.00 C ATOM 171 C ASP A 12 -0.232 -0.945 -2.508 1.00 0.00 C ATOM 172 O ASP A 12 -0.272 0.087 -3.147 1.00 0.00 O ATOM 173 CB ASP A 12 1.060 -2.614 -3.878 1.00 0.00 C ATOM 174 CG ASP A 12 1.232 -1.710 -5.099 1.00 0.00 C ATOM 175 OD1 ASP A 12 1.396 -0.516 -4.909 1.00 0.00 O ATOM 176 OD2 ASP A 12 1.195 -2.227 -6.203 1.00 0.00 O ATOM 0 H ASP A 12 -0.968 -2.757 -5.170 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.524 -3.045 -2.434 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.879 -2.455 -3.176 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.098 -3.661 -4.180 1.00 0.00 H new ATOM 181 N SER A 13 -0.151 -0.934 -1.205 1.00 0.00 N ATOM 182 CA SER A 13 -0.105 0.364 -0.474 1.00 0.00 C ATOM 183 C SER A 13 1.208 1.092 -0.763 1.00 0.00 C ATOM 184 O SER A 13 1.249 2.047 -1.513 1.00 0.00 O ATOM 185 CB SER A 13 -0.198 -0.010 1.002 1.00 0.00 C ATOM 186 OG SER A 13 -1.360 0.585 1.565 1.00 0.00 O ATOM 0 H SER A 13 -0.115 -1.766 -0.616 1.00 0.00 H new ATOM 0 HA SER A 13 -0.909 1.035 -0.776 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.240 -1.094 1.112 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.692 0.330 1.532 1.00 0.00 H new ATOM 0 HG SER A 13 -1.424 0.345 2.513 1.00 0.00 H new ATOM 192 N ASP A 14 2.281 0.649 -0.170 1.00 0.00 N ATOM 193 CA ASP A 14 3.594 1.315 -0.408 1.00 0.00 C ATOM 194 C ASP A 14 4.667 0.272 -0.737 1.00 0.00 C ATOM 195 O ASP A 14 5.750 0.287 -0.187 1.00 0.00 O ATOM 196 CB ASP A 14 3.922 2.025 0.906 1.00 0.00 C ATOM 197 CG ASP A 14 2.818 3.035 1.228 1.00 0.00 C ATOM 198 OD1 ASP A 14 2.667 3.979 0.472 1.00 0.00 O ATOM 199 OD2 ASP A 14 2.144 2.847 2.227 1.00 0.00 O ATOM 0 H ASP A 14 2.307 -0.145 0.469 1.00 0.00 H new ATOM 0 HA ASP A 14 3.558 2.008 -1.249 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.011 1.297 1.713 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.883 2.533 0.827 1.00 0.00 H new ATOM 204 N LEU A 15 4.375 -0.633 -1.631 1.00 0.00 N ATOM 205 CA LEU A 15 5.379 -1.675 -1.994 1.00 0.00 C ATOM 206 C LEU A 15 6.084 -1.294 -3.297 1.00 0.00 C ATOM 207 O LEU A 15 5.656 -0.397 -3.995 1.00 0.00 O ATOM 208 CB LEU A 15 4.567 -2.958 -2.179 1.00 0.00 C ATOM 209 CG LEU A 15 4.251 -3.573 -0.814 1.00 0.00 C ATOM 210 CD1 LEU A 15 5.539 -3.710 0.001 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.269 -2.671 -0.063 1.00 0.00 C ATOM 0 H LEU A 15 3.485 -0.696 -2.126 1.00 0.00 H new ATOM 0 HA LEU A 15 6.153 -1.788 -1.235 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.642 -2.740 -2.713 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.126 -3.669 -2.788 1.00 0.00 H new ATOM 0 HG LEU A 15 3.807 -4.558 -0.957 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.310 -4.148 0.972 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.240 -4.353 -0.531 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.986 -2.726 0.143 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.044 -3.109 0.909 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.714 -1.686 0.077 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.349 -2.575 -0.640 1.00 0.00 H new ATOM 223 N PRO A 16 7.146 -1.998 -3.583 1.00 0.00 N ATOM 224 CA PRO A 16 7.922 -1.737 -4.820 1.00 0.00 C ATOM 225 C PRO A 16 7.121 -2.164 -6.053 1.00 0.00 C ATOM 226 O PRO A 16 5.915 -2.301 -6.003 1.00 0.00 O ATOM 227 CB PRO A 16 9.173 -2.595 -4.645 1.00 0.00 C ATOM 228 CG PRO A 16 8.763 -3.681 -3.704 1.00 0.00 C ATOM 229 CD PRO A 16 7.719 -3.094 -2.793 1.00 0.00 C ATOM 0 HA PRO A 16 8.157 -0.683 -4.968 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.509 -3.003 -5.598 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.999 -2.011 -4.239 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.364 -4.536 -4.250 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.618 -4.040 -3.132 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.963 -3.831 -2.523 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.157 -2.731 -1.863 1.00 0.00 H new ATOM 237 N ALA A 17 7.780 -2.367 -7.159 1.00 0.00 N ATOM 238 CA ALA A 17 7.051 -2.774 -8.396 1.00 0.00 C ATOM 239 C ALA A 17 7.034 -4.300 -8.541 1.00 0.00 C ATOM 240 O ALA A 17 8.048 -4.958 -8.417 1.00 0.00 O ATOM 241 CB ALA A 17 7.837 -2.138 -9.543 1.00 0.00 C ATOM 0 H ALA A 17 8.790 -2.269 -7.262 1.00 0.00 H new ATOM 0 HA ALA A 17 6.010 -2.452 -8.379 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.364 -2.390 -10.492 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.848 -1.055 -9.420 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.860 -2.515 -9.536 1.00 0.00 H new ATOM 247 N GLY A 18 5.886 -4.861 -8.812 1.00 0.00 N ATOM 248 CA GLY A 18 5.792 -6.340 -8.979 1.00 0.00 C ATOM 249 C GLY A 18 5.545 -7.009 -7.624 1.00 0.00 C ATOM 250 O GLY A 18 5.578 -8.215 -7.510 1.00 0.00 O ATOM 0 H GLY A 18 5.007 -4.357 -8.925 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.983 -6.585 -9.667 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.712 -6.723 -9.420 1.00 0.00 H new ATOM 254 N TRP A 19 5.297 -6.246 -6.596 1.00 0.00 N ATOM 255 CA TRP A 19 5.045 -6.865 -5.265 1.00 0.00 C ATOM 256 C TRP A 19 3.632 -6.520 -4.787 1.00 0.00 C ATOM 257 O TRP A 19 3.269 -5.366 -4.670 1.00 0.00 O ATOM 258 CB TRP A 19 6.099 -6.263 -4.342 1.00 0.00 C ATOM 259 CG TRP A 19 7.350 -7.076 -4.438 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.473 -6.696 -5.087 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.622 -8.400 -3.890 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.421 -7.697 -4.968 1.00 0.00 N ATOM 263 CE2 TRP A 19 8.943 -8.769 -4.239 1.00 0.00 C ATOM 264 CE3 TRP A 19 6.860 -9.307 -3.129 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.488 -9.994 -3.850 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.407 -10.540 -2.736 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.717 -10.882 -3.096 1.00 0.00 C ATOM 0 H TRP A 19 5.258 -5.227 -6.619 1.00 0.00 H new ATOM 0 HA TRP A 19 5.111 -7.953 -5.290 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.299 -5.229 -4.623 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.736 -6.250 -3.314 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.608 -5.763 -5.613 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.358 -7.649 -5.369 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.849 -9.053 -2.846 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.498 -10.253 -4.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.814 -11.229 -2.153 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.131 -11.832 -2.791 1.00 0.00 H new ATOM 278 N MET A 20 2.828 -7.514 -4.523 1.00 0.00 N ATOM 279 CA MET A 20 1.432 -7.246 -4.068 1.00 0.00 C ATOM 280 C MET A 20 1.281 -7.543 -2.575 1.00 0.00 C ATOM 281 O MET A 20 2.136 -8.145 -1.957 1.00 0.00 O ATOM 282 CB MET A 20 0.565 -8.205 -4.883 1.00 0.00 C ATOM 283 CG MET A 20 0.864 -8.029 -6.369 1.00 0.00 C ATOM 284 SD MET A 20 0.089 -6.501 -6.957 1.00 0.00 S ATOM 285 CE MET A 20 1.613 -5.573 -7.257 1.00 0.00 C ATOM 0 H MET A 20 3.077 -8.500 -4.602 1.00 0.00 H new ATOM 0 HA MET A 20 1.151 -6.203 -4.212 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.761 -9.234 -4.582 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.490 -8.012 -4.689 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.941 -7.991 -6.533 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.486 -8.882 -6.932 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.759 -4.845 -6.459 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.459 -6.260 -7.281 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.541 -5.054 -8.213 1.00 0.00 H new ATOM 295 N ARG A 21 0.184 -7.133 -1.998 1.00 0.00 N ATOM 296 CA ARG A 21 -0.050 -7.395 -0.550 1.00 0.00 C ATOM 297 C ARG A 21 -1.330 -8.216 -0.379 1.00 0.00 C ATOM 298 O ARG A 21 -2.424 -7.719 -0.556 1.00 0.00 O ATOM 299 CB ARG A 21 -0.206 -6.015 0.088 1.00 0.00 C ATOM 300 CG ARG A 21 0.087 -6.111 1.586 1.00 0.00 C ATOM 301 CD ARG A 21 0.059 -4.711 2.205 1.00 0.00 C ATOM 302 NE ARG A 21 1.130 -4.730 3.240 1.00 0.00 N ATOM 303 CZ ARG A 21 0.972 -4.068 4.353 1.00 0.00 C ATOM 304 NH1 ARG A 21 1.021 -2.763 4.349 1.00 0.00 N ATOM 305 NH2 ARG A 21 0.766 -4.711 5.470 1.00 0.00 N ATOM 0 H ARG A 21 -0.564 -6.625 -2.471 1.00 0.00 H new ATOM 0 HA ARG A 21 0.762 -7.958 -0.090 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.475 -5.306 -0.382 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.217 -5.640 -0.073 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.652 -6.749 2.071 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.062 -6.572 1.748 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.248 -3.943 1.455 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.914 -4.493 2.646 1.00 0.00 H new ATOM 0 HE ARG A 21 1.986 -5.260 3.079 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.183 -2.261 3.476 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.897 -2.245 5.219 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.729 -5.730 5.472 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.642 -4.194 6.341 1.00 0.00 H new ATOM 319 N VAL A 22 -1.206 -9.472 -0.048 1.00 0.00 N ATOM 320 CA VAL A 22 -2.422 -10.317 0.119 1.00 0.00 C ATOM 321 C VAL A 22 -2.680 -10.602 1.599 1.00 0.00 C ATOM 322 O VAL A 22 -1.835 -10.380 2.442 1.00 0.00 O ATOM 323 CB VAL A 22 -2.103 -11.614 -0.622 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.359 -12.485 -0.693 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.625 -11.287 -2.039 1.00 0.00 C ATOM 0 H VAL A 22 -0.319 -9.948 0.114 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.316 -9.828 -0.268 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.319 -12.153 -0.090 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.131 -13.410 -1.222 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.698 -12.718 0.316 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.145 -11.948 -1.224 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.397 -12.212 -2.569 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.408 -10.747 -2.572 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.729 -10.668 -1.987 1.00 0.00 H new ATOM 335 N GLN A 23 -3.844 -11.099 1.915 1.00 0.00 N ATOM 336 CA GLN A 23 -4.166 -11.410 3.337 1.00 0.00 C ATOM 337 C GLN A 23 -4.489 -12.899 3.483 1.00 0.00 C ATOM 338 O GLN A 23 -5.629 -13.309 3.395 1.00 0.00 O ATOM 339 CB GLN A 23 -5.394 -10.560 3.664 1.00 0.00 C ATOM 340 CG GLN A 23 -5.374 -10.187 5.148 1.00 0.00 C ATOM 341 CD GLN A 23 -6.266 -8.967 5.379 1.00 0.00 C ATOM 342 OE1 GLN A 23 -7.457 -9.099 5.575 1.00 0.00 O ATOM 343 NE2 GLN A 23 -5.735 -7.775 5.366 1.00 0.00 N ATOM 0 H GLN A 23 -4.588 -11.304 1.248 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.335 -11.193 4.008 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.400 -9.659 3.051 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.304 -11.111 3.429 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.724 -11.026 5.750 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.354 -9.971 5.466 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.734 -7.664 5.201 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.320 -6.954 5.521 1.00 0.00 H new ATOM 352 N ASP A 24 -3.493 -13.713 3.702 1.00 0.00 N ATOM 353 CA ASP A 24 -3.744 -15.174 3.848 1.00 0.00 C ATOM 354 C ASP A 24 -4.208 -15.495 5.271 1.00 0.00 C ATOM 355 O ASP A 24 -4.144 -14.667 6.158 1.00 0.00 O ATOM 356 CB ASP A 24 -2.401 -15.835 3.556 1.00 0.00 C ATOM 357 CG ASP A 24 -2.530 -16.733 2.324 1.00 0.00 C ATOM 358 OD1 ASP A 24 -2.999 -16.249 1.307 1.00 0.00 O ATOM 359 OD2 ASP A 24 -2.158 -17.891 2.418 1.00 0.00 O ATOM 0 H ASP A 24 -2.517 -13.429 3.786 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.526 -15.528 3.177 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.639 -15.074 3.386 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.079 -16.423 4.415 1.00 0.00 H new ATOM 364 N THR A 25 -4.675 -16.694 5.495 1.00 0.00 N ATOM 365 CA THR A 25 -5.147 -17.071 6.860 1.00 0.00 C ATOM 366 C THR A 25 -4.018 -16.897 7.881 1.00 0.00 C ATOM 367 O THR A 25 -4.257 -16.655 9.048 1.00 0.00 O ATOM 368 CB THR A 25 -5.546 -18.543 6.747 1.00 0.00 C ATOM 369 OG1 THR A 25 -4.392 -19.324 6.469 1.00 0.00 O ATOM 370 CG2 THR A 25 -6.564 -18.714 5.617 1.00 0.00 C ATOM 0 H THR A 25 -4.750 -17.429 4.792 1.00 0.00 H new ATOM 0 HA THR A 25 -5.975 -16.447 7.197 1.00 0.00 H new ATOM 0 HB THR A 25 -5.991 -18.872 7.686 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.645 -20.268 6.398 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.847 -19.764 5.538 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.449 -18.115 5.831 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.122 -18.386 4.676 1.00 0.00 H new ATOM 378 N SER A 26 -2.791 -17.019 7.453 1.00 0.00 N ATOM 379 CA SER A 26 -1.651 -16.860 8.402 1.00 0.00 C ATOM 380 C SER A 26 -1.370 -15.376 8.650 1.00 0.00 C ATOM 381 O SER A 26 -0.832 -14.999 9.673 1.00 0.00 O ATOM 382 CB SER A 26 -0.463 -17.521 7.705 1.00 0.00 C ATOM 383 OG SER A 26 -0.280 -18.829 8.230 1.00 0.00 O ATOM 0 H SER A 26 -2.528 -17.222 6.488 1.00 0.00 H new ATOM 0 HA SER A 26 -1.857 -17.309 9.374 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.638 -17.569 6.630 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.438 -16.927 7.855 1.00 0.00 H new ATOM 0 HG SER A 26 0.480 -19.257 7.784 1.00 0.00 H new ATOM 389 N GLY A 27 -1.728 -14.533 7.722 1.00 0.00 N ATOM 390 CA GLY A 27 -1.482 -13.075 7.902 1.00 0.00 C ATOM 391 C GLY A 27 -1.300 -12.416 6.534 1.00 0.00 C ATOM 392 O GLY A 27 -1.351 -13.068 5.509 1.00 0.00 O ATOM 0 H GLY A 27 -2.181 -14.791 6.845 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.318 -12.617 8.430 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.594 -12.918 8.514 1.00 0.00 H new ATOM 396 N THR A 28 -1.085 -11.131 6.507 1.00 0.00 N ATOM 397 CA THR A 28 -0.899 -10.436 5.201 1.00 0.00 C ATOM 398 C THR A 28 0.552 -10.570 4.735 1.00 0.00 C ATOM 399 O THR A 28 1.466 -10.092 5.376 1.00 0.00 O ATOM 400 CB THR A 28 -1.241 -8.971 5.478 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.597 -8.873 5.891 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.034 -8.147 4.206 1.00 0.00 C ATOM 0 H THR A 28 -1.030 -10.532 7.331 1.00 0.00 H new ATOM 0 HA THR A 28 -1.526 -10.858 4.415 1.00 0.00 H new ATOM 0 HB THR A 28 -0.591 -8.589 6.266 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.817 -7.935 6.070 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.278 -7.103 4.405 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.006 -8.222 3.889 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.682 -8.527 3.417 1.00 0.00 H new ATOM 410 N TYR A 29 0.771 -11.218 3.623 1.00 0.00 N ATOM 411 CA TYR A 29 2.167 -11.378 3.123 1.00 0.00 C ATOM 412 C TYR A 29 2.350 -10.617 1.808 1.00 0.00 C ATOM 413 O TYR A 29 1.663 -9.651 1.539 1.00 0.00 O ATOM 414 CB TYR A 29 2.345 -12.882 2.909 1.00 0.00 C ATOM 415 CG TYR A 29 1.408 -13.362 1.828 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.099 -13.742 2.151 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.849 -13.430 0.500 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.768 -14.190 1.148 1.00 0.00 C ATOM 419 CE2 TYR A 29 0.981 -13.879 -0.502 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.327 -14.258 -0.180 1.00 0.00 C ATOM 421 OH TYR A 29 -1.181 -14.700 -1.169 1.00 0.00 O ATOM 0 H TYR A 29 0.048 -11.642 3.042 1.00 0.00 H new ATOM 0 HA TYR A 29 2.903 -10.980 3.821 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.376 -13.099 2.631 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.146 -13.416 3.838 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.241 -13.689 3.175 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.858 -13.136 0.250 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.777 -14.483 1.398 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.321 -13.933 -1.526 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.718 -14.685 -2.032 1.00 0.00 H new ATOM 431 N TYR A 30 3.274 -11.037 0.989 1.00 0.00 N ATOM 432 CA TYR A 30 3.501 -10.331 -0.304 1.00 0.00 C ATOM 433 C TYR A 30 3.520 -11.331 -1.462 1.00 0.00 C ATOM 434 O TYR A 30 4.041 -12.422 -1.344 1.00 0.00 O ATOM 435 CB TYR A 30 4.867 -9.661 -0.151 1.00 0.00 C ATOM 436 CG TYR A 30 4.773 -8.558 0.876 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.124 -7.359 0.559 1.00 0.00 C ATOM 438 CD2 TYR A 30 5.333 -8.735 2.147 1.00 0.00 C ATOM 439 CE1 TYR A 30 4.035 -6.337 1.511 1.00 0.00 C ATOM 440 CE2 TYR A 30 5.245 -7.713 3.100 1.00 0.00 C ATOM 441 CZ TYR A 30 4.596 -6.513 2.781 1.00 0.00 C ATOM 442 OH TYR A 30 4.508 -5.506 3.721 1.00 0.00 O ATOM 0 H TYR A 30 3.882 -11.838 1.159 1.00 0.00 H new ATOM 0 HA TYR A 30 2.713 -9.611 -0.524 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.612 -10.395 0.155 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.194 -9.255 -1.108 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.692 -7.222 -0.421 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.833 -9.660 2.392 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.533 -5.413 1.266 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.677 -7.850 4.080 1.00 0.00 H new ATOM 0 HH TYR A 30 4.948 -5.792 4.549 1.00 0.00 H new ATOM 452 N TRP A 31 2.956 -10.967 -2.583 1.00 0.00 N ATOM 453 CA TRP A 31 2.944 -11.898 -3.747 1.00 0.00 C ATOM 454 C TRP A 31 3.780 -11.321 -4.893 1.00 0.00 C ATOM 455 O TRP A 31 3.420 -10.335 -5.505 1.00 0.00 O ATOM 456 CB TRP A 31 1.476 -12.010 -4.155 1.00 0.00 C ATOM 457 CG TRP A 31 1.377 -12.646 -5.504 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.283 -13.504 -6.027 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.333 -12.492 -6.509 1.00 0.00 C ATOM 460 NE1 TRP A 31 1.861 -13.886 -7.288 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.665 -13.289 -7.630 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.859 -11.745 -6.556 1.00 0.00 C ATOM 463 CZ2 TRP A 31 -0.156 -13.344 -8.757 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.687 -11.799 -7.689 1.00 0.00 C ATOM 465 CH2 TRP A 31 -1.337 -12.597 -8.787 1.00 0.00 C ATOM 0 H TRP A 31 2.504 -10.067 -2.742 1.00 0.00 H new ATOM 0 HA TRP A 31 3.370 -12.871 -3.501 1.00 0.00 H new ATOM 0 HB2 TRP A 31 0.929 -12.602 -3.422 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.017 -11.022 -4.173 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.188 -13.836 -5.540 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.372 -14.530 -7.891 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.139 -11.127 -5.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.119 -13.960 -9.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.599 -11.222 -7.715 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.979 -12.635 -9.655 1.00 0.00 H new ATOM 476 N HIS A 32 4.893 -11.931 -5.181 1.00 0.00 N ATOM 477 CA HIS A 32 5.764 -11.429 -6.282 1.00 0.00 C ATOM 478 C HIS A 32 5.179 -11.820 -7.643 1.00 0.00 C ATOM 479 O HIS A 32 5.214 -12.965 -8.042 1.00 0.00 O ATOM 480 CB HIS A 32 7.116 -12.107 -6.057 1.00 0.00 C ATOM 481 CG HIS A 32 8.223 -11.139 -6.374 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.555 -11.429 -6.120 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.211 -9.882 -6.925 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.284 -10.370 -6.517 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.514 -9.398 -7.015 1.00 0.00 N ATOM 0 H HIS A 32 5.241 -12.760 -4.700 1.00 0.00 H new ATOM 0 HA HIS A 32 5.850 -10.342 -6.279 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.198 -12.444 -5.024 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.200 -12.992 -6.688 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.326 -9.349 -7.241 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.360 -10.313 -6.442 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.816 -8.495 -7.382 1.00 0.00 H new ATOM 493 N ILE A 33 4.639 -10.868 -8.349 1.00 0.00 N ATOM 494 CA ILE A 33 4.041 -11.156 -9.684 1.00 0.00 C ATOM 495 C ILE A 33 5.103 -11.599 -10.707 1.00 0.00 C ATOM 496 O ILE A 33 4.846 -12.477 -11.507 1.00 0.00 O ATOM 497 CB ILE A 33 3.420 -9.828 -10.120 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.481 -9.312 -9.020 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.632 -10.039 -11.415 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.597 -8.195 -9.579 1.00 0.00 C ATOM 0 H ILE A 33 4.585 -9.892 -8.056 1.00 0.00 H new ATOM 0 HA ILE A 33 3.320 -11.971 -9.627 1.00 0.00 H new ATOM 0 HB ILE A 33 4.208 -9.095 -10.290 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.861 -10.127 -8.646 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.063 -8.941 -8.176 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.188 -9.094 -11.729 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.303 -10.401 -12.194 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.843 -10.772 -11.246 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.932 -7.831 -8.796 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.224 -7.376 -9.932 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.004 -8.581 -10.408 1.00 0.00 H new ATOM 512 N PRO A 34 6.251 -10.963 -10.679 1.00 0.00 N ATOM 513 CA PRO A 34 7.321 -11.299 -11.654 1.00 0.00 C ATOM 514 C PRO A 34 8.005 -12.631 -11.316 1.00 0.00 C ATOM 515 O PRO A 34 8.104 -13.511 -12.147 1.00 0.00 O ATOM 516 CB PRO A 34 8.299 -10.136 -11.529 1.00 0.00 C ATOM 517 CG PRO A 34 8.083 -9.583 -10.156 1.00 0.00 C ATOM 518 CD PRO A 34 6.661 -9.893 -9.759 1.00 0.00 C ATOM 0 HA PRO A 34 6.934 -11.427 -12.665 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.328 -10.472 -11.660 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.111 -9.380 -12.291 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.784 -10.028 -9.449 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.258 -8.507 -10.144 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.600 -10.217 -8.720 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.021 -9.017 -9.858 1.00 0.00 H new ATOM 526 N THR A 35 8.489 -12.786 -10.114 1.00 0.00 N ATOM 527 CA THR A 35 9.177 -14.062 -9.753 1.00 0.00 C ATOM 528 C THR A 35 8.164 -15.104 -9.273 1.00 0.00 C ATOM 529 O THR A 35 8.495 -16.254 -9.065 1.00 0.00 O ATOM 530 CB THR A 35 10.134 -13.687 -8.622 1.00 0.00 C ATOM 531 OG1 THR A 35 9.389 -13.456 -7.436 1.00 0.00 O ATOM 532 CG2 THR A 35 10.906 -12.422 -9.000 1.00 0.00 C ATOM 0 H THR A 35 8.439 -12.091 -9.369 1.00 0.00 H new ATOM 0 HA THR A 35 9.697 -14.501 -10.604 1.00 0.00 H new ATOM 0 HB THR A 35 10.840 -14.501 -8.456 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.749 -12.672 -6.971 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.588 -12.157 -8.192 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.476 -12.602 -9.911 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.205 -11.604 -9.167 1.00 0.00 H new ATOM 540 N GLY A 36 6.934 -14.712 -9.098 1.00 0.00 N ATOM 541 CA GLY A 36 5.900 -15.682 -8.633 1.00 0.00 C ATOM 542 C GLY A 36 6.282 -16.230 -7.255 1.00 0.00 C ATOM 543 O GLY A 36 5.700 -17.181 -6.776 1.00 0.00 O ATOM 0 H GLY A 36 6.598 -13.762 -9.256 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.927 -15.193 -8.583 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.809 -16.500 -9.347 1.00 0.00 H new ATOM 547 N THR A 37 7.253 -15.638 -6.611 1.00 0.00 N ATOM 548 CA THR A 37 7.658 -16.133 -5.263 1.00 0.00 C ATOM 549 C THR A 37 6.803 -15.469 -4.185 1.00 0.00 C ATOM 550 O THR A 37 6.262 -14.406 -4.382 1.00 0.00 O ATOM 551 CB THR A 37 9.117 -15.714 -5.104 1.00 0.00 C ATOM 552 OG1 THR A 37 9.807 -15.917 -6.328 1.00 0.00 O ATOM 553 CG2 THR A 37 9.771 -16.545 -4.001 1.00 0.00 C ATOM 0 H THR A 37 7.781 -14.837 -6.958 1.00 0.00 H new ATOM 0 HA THR A 37 7.529 -17.211 -5.166 1.00 0.00 H new ATOM 0 HB THR A 37 9.163 -14.659 -4.836 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.675 -15.140 -6.911 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.813 -16.245 -3.889 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.243 -16.382 -3.061 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.724 -17.601 -4.265 1.00 0.00 H new ATOM 561 N THR A 38 6.688 -16.083 -3.046 1.00 0.00 N ATOM 562 CA THR A 38 5.874 -15.475 -1.955 1.00 0.00 C ATOM 563 C THR A 38 6.740 -15.254 -0.713 1.00 0.00 C ATOM 564 O THR A 38 7.723 -15.936 -0.501 1.00 0.00 O ATOM 565 CB THR A 38 4.759 -16.483 -1.669 1.00 0.00 C ATOM 566 OG1 THR A 38 5.056 -17.715 -2.310 1.00 0.00 O ATOM 567 CG2 THR A 38 3.431 -15.934 -2.199 1.00 0.00 C ATOM 0 H THR A 38 7.120 -16.979 -2.820 1.00 0.00 H new ATOM 0 HA THR A 38 5.470 -14.503 -2.236 1.00 0.00 H new ATOM 0 HB THR A 38 4.682 -16.647 -0.594 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.342 -18.360 -2.125 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.635 -16.650 -1.997 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.204 -14.990 -1.704 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.508 -15.771 -3.274 1.00 0.00 H new ATOM 575 N GLN A 39 6.388 -14.303 0.109 1.00 0.00 N ATOM 576 CA GLN A 39 7.196 -14.041 1.334 1.00 0.00 C ATOM 577 C GLN A 39 6.289 -13.569 2.474 1.00 0.00 C ATOM 578 O GLN A 39 5.205 -14.080 2.668 1.00 0.00 O ATOM 579 CB GLN A 39 8.176 -12.940 0.930 1.00 0.00 C ATOM 580 CG GLN A 39 8.995 -13.403 -0.277 1.00 0.00 C ATOM 581 CD GLN A 39 10.316 -12.634 -0.325 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.326 -11.423 -0.427 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.442 -13.291 -0.256 1.00 0.00 N ATOM 0 H GLN A 39 5.577 -13.697 -0.015 1.00 0.00 H new ATOM 0 HA GLN A 39 7.711 -14.933 1.691 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.633 -12.027 0.686 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.838 -12.704 1.763 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.188 -14.474 -0.209 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.433 -13.238 -1.196 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.435 -14.307 -0.170 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.329 -12.788 -0.288 1.00 0.00 H new ATOM 592 N TRP A 40 6.724 -12.597 3.231 1.00 0.00 N ATOM 593 CA TRP A 40 5.883 -12.097 4.357 1.00 0.00 C ATOM 594 C TRP A 40 6.284 -10.666 4.723 1.00 0.00 C ATOM 595 O TRP A 40 5.452 -9.842 5.048 1.00 0.00 O ATOM 596 CB TRP A 40 6.173 -13.049 5.518 1.00 0.00 C ATOM 597 CG TRP A 40 5.698 -14.423 5.169 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.469 -15.398 4.634 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.365 -14.990 5.316 1.00 0.00 C ATOM 600 NE1 TRP A 40 5.693 -16.528 4.446 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.389 -16.326 4.851 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.148 -14.481 5.804 1.00 0.00 C ATOM 603 CZ2 TRP A 40 3.247 -17.128 4.868 1.00 0.00 C ATOM 604 CZ3 TRP A 40 1.997 -15.284 5.823 1.00 0.00 C ATOM 605 CH2 TRP A 40 2.047 -16.606 5.357 1.00 0.00 C ATOM 0 H TRP A 40 7.623 -12.129 3.119 1.00 0.00 H new ATOM 0 HA TRP A 40 4.823 -12.073 4.103 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.242 -13.066 5.730 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.674 -12.699 6.422 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.518 -15.309 4.393 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.042 -17.403 4.056 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.099 -13.465 6.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.291 -18.145 4.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.068 -14.882 6.199 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.159 -17.220 5.376 1.00 0.00 H new ATOM 616 N GLU A 41 7.553 -10.363 4.670 1.00 0.00 N ATOM 617 CA GLU A 41 8.006 -8.984 5.014 1.00 0.00 C ATOM 618 C GLU A 41 8.004 -8.100 3.765 1.00 0.00 C ATOM 619 O GLU A 41 7.988 -8.592 2.655 1.00 0.00 O ATOM 620 CB GLU A 41 9.432 -9.157 5.541 1.00 0.00 C ATOM 621 CG GLU A 41 9.425 -10.115 6.733 1.00 0.00 C ATOM 622 CD GLU A 41 10.800 -10.101 7.404 1.00 0.00 C ATOM 623 OE1 GLU A 41 11.288 -9.020 7.688 1.00 0.00 O ATOM 624 OE2 GLU A 41 11.341 -11.173 7.624 1.00 0.00 O ATOM 0 H GLU A 41 8.295 -11.010 4.404 1.00 0.00 H new ATOM 0 HA GLU A 41 7.354 -8.506 5.745 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.077 -9.545 4.753 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.840 -8.191 5.840 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.657 -9.819 7.447 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.180 -11.124 6.401 1.00 0.00 H new ATOM 631 N PRO A 42 8.021 -6.815 3.993 1.00 0.00 N ATOM 632 CA PRO A 42 8.026 -5.842 2.875 1.00 0.00 C ATOM 633 C PRO A 42 9.397 -5.826 2.190 1.00 0.00 C ATOM 634 O PRO A 42 10.386 -5.459 2.794 1.00 0.00 O ATOM 635 CB PRO A 42 7.740 -4.508 3.558 1.00 0.00 C ATOM 636 CG PRO A 42 8.195 -4.691 4.972 1.00 0.00 C ATOM 637 CD PRO A 42 8.041 -6.153 5.303 1.00 0.00 C ATOM 0 HA PRO A 42 7.300 -6.077 2.096 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.277 -3.693 3.073 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.679 -4.261 3.514 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.233 -4.378 5.086 1.00 0.00 H new ATOM 0 HG3 PRO A 42 7.601 -4.078 5.650 1.00 0.00 H new ATOM 0 HD2 PRO A 42 8.866 -6.512 5.919 1.00 0.00 H new ATOM 0 HD3 PRO A 42 7.123 -6.341 5.859 1.00 0.00 H new ATOM 645 N PRO A 43 9.407 -6.228 0.949 1.00 0.00 N ATOM 646 CA PRO A 43 10.670 -6.266 0.171 1.00 0.00 C ATOM 647 C PRO A 43 11.129 -4.846 -0.175 1.00 0.00 C ATOM 648 O PRO A 43 10.379 -4.054 -0.709 1.00 0.00 O ATOM 649 CB PRO A 43 10.291 -7.041 -1.089 1.00 0.00 C ATOM 650 CG PRO A 43 8.815 -6.849 -1.231 1.00 0.00 C ATOM 651 CD PRO A 43 8.258 -6.681 0.159 1.00 0.00 C ATOM 0 HA PRO A 43 11.496 -6.725 0.715 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.824 -6.662 -1.961 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.545 -8.097 -0.994 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.597 -5.973 -1.842 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.360 -7.706 -1.728 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.448 -5.952 0.179 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.854 -7.618 0.543 1.00 0.00 H new ATOM 659 N GLY A 44 12.356 -4.522 0.127 1.00 0.00 N ATOM 660 CA GLY A 44 12.864 -3.155 -0.182 1.00 0.00 C ATOM 661 C GLY A 44 14.041 -2.829 0.738 1.00 0.00 C ATOM 662 O GLY A 44 15.175 -3.164 0.457 1.00 0.00 O ATOM 0 H GLY A 44 13.029 -5.144 0.574 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.177 -3.099 -1.225 1.00 0.00 H new ATOM 0 HA3 GLY A 44 12.069 -2.421 -0.048 1.00 0.00 H new ATOM 666 N ARG A 45 13.782 -2.177 1.839 1.00 0.00 N ATOM 667 CA ARG A 45 14.887 -1.831 2.779 1.00 0.00 C ATOM 668 C ARG A 45 14.687 -2.548 4.117 1.00 0.00 C ATOM 669 O ARG A 45 13.690 -2.363 4.787 1.00 0.00 O ATOM 670 CB ARG A 45 14.791 -0.316 2.962 1.00 0.00 C ATOM 671 CG ARG A 45 16.089 0.340 2.485 1.00 0.00 C ATOM 672 CD ARG A 45 15.805 1.780 2.053 1.00 0.00 C ATOM 673 NE ARG A 45 15.380 2.477 3.299 1.00 0.00 N ATOM 674 CZ ARG A 45 14.297 3.206 3.303 1.00 0.00 C ATOM 675 NH1 ARG A 45 14.001 3.940 2.267 1.00 0.00 N ATOM 676 NH2 ARG A 45 13.509 3.198 4.344 1.00 0.00 N ATOM 0 H ARG A 45 12.854 -1.869 2.128 1.00 0.00 H new ATOM 0 HA ARG A 45 15.863 -2.134 2.400 1.00 0.00 H new ATOM 0 HB2 ARG A 45 13.945 0.076 2.398 1.00 0.00 H new ATOM 0 HB3 ARG A 45 14.614 -0.076 4.010 1.00 0.00 H new ATOM 0 HG2 ARG A 45 16.830 0.328 3.284 1.00 0.00 H new ATOM 0 HG3 ARG A 45 16.509 -0.224 1.653 1.00 0.00 H new ATOM 0 HD2 ARG A 45 16.692 2.246 1.623 1.00 0.00 H new ATOM 0 HD3 ARG A 45 15.024 1.818 1.293 1.00 0.00 H new ATOM 0 HE ARG A 45 15.935 2.385 4.150 1.00 0.00 H new ATOM 0 HH11 ARG A 45 14.616 3.945 1.453 1.00 0.00 H new ATOM 0 HH12 ARG A 45 13.155 4.509 2.270 1.00 0.00 H new ATOM 0 HH21 ARG A 45 13.740 2.622 5.154 1.00 0.00 H new ATOM 0 HH22 ARG A 45 12.663 3.767 4.347 1.00 0.00 H new ATOM 690 N ALA A 46 15.626 -3.365 4.511 1.00 0.00 N ATOM 691 CA ALA A 46 15.488 -4.093 5.806 1.00 0.00 C ATOM 692 C ALA A 46 16.792 -4.004 6.604 1.00 0.00 C ATOM 693 O ALA A 46 17.525 -4.966 6.720 1.00 0.00 O ATOM 694 CB ALA A 46 15.194 -5.541 5.416 1.00 0.00 C ATOM 0 H ALA A 46 16.483 -3.560 3.993 1.00 0.00 H new ATOM 0 HA ALA A 46 14.703 -3.674 6.435 1.00 0.00 H new ATOM 0 HB1 ALA A 46 15.079 -6.144 6.317 1.00 0.00 H new ATOM 0 HB2 ALA A 46 14.274 -5.581 4.832 1.00 0.00 H new ATOM 0 HB3 ALA A 46 16.019 -5.932 4.821 1.00 0.00 H new ATOM 700 N SER A 47 17.087 -2.858 7.152 1.00 0.00 N ATOM 701 CA SER A 47 18.343 -2.708 7.941 1.00 0.00 C ATOM 702 C SER A 47 18.414 -3.774 9.038 1.00 0.00 C ATOM 703 O SER A 47 19.340 -4.559 9.083 1.00 0.00 O ATOM 704 CB SER A 47 18.262 -1.313 8.555 1.00 0.00 C ATOM 705 OG SER A 47 18.740 -1.359 9.893 1.00 0.00 O ATOM 0 H SER A 47 16.512 -2.018 7.088 1.00 0.00 H new ATOM 0 HA SER A 47 19.233 -2.831 7.323 1.00 0.00 H new ATOM 0 HB2 SER A 47 18.855 -0.611 7.969 1.00 0.00 H new ATOM 0 HB3 SER A 47 17.233 -0.954 8.537 1.00 0.00 H new ATOM 0 HG SER A 47 18.691 -0.464 10.289 1.00 0.00 H new ATOM 711 N PRO A 48 17.426 -3.763 9.892 1.00 0.00 N ATOM 712 CA PRO A 48 17.372 -4.740 11.007 1.00 0.00 C ATOM 713 C PRO A 48 17.008 -6.132 10.484 1.00 0.00 C ATOM 714 O PRO A 48 15.865 -6.542 10.524 1.00 0.00 O ATOM 715 CB PRO A 48 16.268 -4.192 11.908 1.00 0.00 C ATOM 716 CG PRO A 48 15.400 -3.375 11.006 1.00 0.00 C ATOM 717 CD PRO A 48 16.279 -2.849 9.899 1.00 0.00 C ATOM 0 HA PRO A 48 18.324 -4.852 11.525 1.00 0.00 H new ATOM 0 HB2 PRO A 48 15.703 -4.999 12.375 1.00 0.00 H new ATOM 0 HB3 PRO A 48 16.681 -3.585 12.714 1.00 0.00 H new ATOM 0 HG2 PRO A 48 14.590 -3.980 10.599 1.00 0.00 H new ATOM 0 HG3 PRO A 48 14.940 -2.554 11.555 1.00 0.00 H new ATOM 0 HD2 PRO A 48 15.760 -2.853 8.941 1.00 0.00 H new ATOM 0 HD3 PRO A 48 16.589 -1.821 10.089 1.00 0.00 H new ATOM 725 N SER A 49 17.972 -6.864 9.995 1.00 0.00 N ATOM 726 CA SER A 49 17.679 -8.230 9.471 1.00 0.00 C ATOM 727 C SER A 49 18.139 -9.290 10.474 1.00 0.00 C ATOM 728 O SER A 49 17.626 -10.391 10.506 1.00 0.00 O ATOM 729 CB SER A 49 18.477 -8.337 8.172 1.00 0.00 C ATOM 730 OG SER A 49 17.695 -9.010 7.195 1.00 0.00 O ATOM 0 H SER A 49 18.949 -6.576 9.935 1.00 0.00 H new ATOM 0 HA SER A 49 16.613 -8.390 9.307 1.00 0.00 H new ATOM 0 HB2 SER A 49 18.749 -7.343 7.816 1.00 0.00 H new ATOM 0 HB3 SER A 49 19.407 -8.878 8.346 1.00 0.00 H new ATOM 0 HG SER A 49 18.203 -9.079 6.360 1.00 0.00 H new ATOM 736 N GLN A 50 19.103 -8.968 11.293 1.00 0.00 N ATOM 737 CA GLN A 50 19.593 -9.960 12.294 1.00 0.00 C ATOM 738 C GLN A 50 18.480 -10.307 13.284 1.00 0.00 C ATOM 739 O GLN A 50 18.598 -11.325 13.947 1.00 0.00 O ATOM 740 CB GLN A 50 20.749 -9.261 13.009 1.00 0.00 C ATOM 741 CG GLN A 50 20.265 -7.925 13.579 1.00 0.00 C ATOM 742 CD GLN A 50 20.105 -8.044 15.096 1.00 0.00 C ATOM 743 OE1 GLN A 50 20.220 -9.121 15.648 1.00 0.00 O ATOM 744 NE2 GLN A 50 19.844 -6.975 15.797 1.00 0.00 N ATOM 745 OXT GLN A 50 17.528 -9.548 13.366 1.00 0.00 O ATOM 0 H GLN A 50 19.572 -8.063 11.313 1.00 0.00 H new ATOM 0 HA GLN A 50 19.906 -10.895 11.830 1.00 0.00 H new ATOM 0 HB2 GLN A 50 21.130 -9.894 13.811 1.00 0.00 H new ATOM 0 HB3 GLN A 50 21.573 -9.095 12.315 1.00 0.00 H new ATOM 0 HG2 GLN A 50 20.977 -7.136 13.339 1.00 0.00 H new ATOM 0 HG3 GLN A 50 19.315 -7.646 13.123 1.00 0.00 H new ATOM 0 HE21 GLN A 50 19.748 -6.072 15.333 1.00 0.00 H new ATOM 0 HE22 GLN A 50 19.736 -7.043 16.809 1.00 0.00 H new TER 754 GLN A 50