USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 272 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 7 THR OG1 : rot 120:sc= 0.97 USER MOD Single : A 13 THR OG1 : rot 124:sc= 1.25 USER MOD Single : A 18 LYS NZ :NH3+ -165:sc= 1.22 (180deg=1.08) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -158:sc= 1.24 (180deg=1.17) USER MOD Single : A 26 LYS NZ :NH3+ 172:sc= 1.26 (180deg=1.14) USER MOD Single : A 28 ASN : amide:sc= -0.308 X(o=-0.31,f=-0.31) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0155 USER MOD ----------------------------------------------------------------- ATOM 45 N VAL A 5 13.457 -1.704 0.998 1.00 0.00 N ATOM 46 CA VAL A 5 13.628 -0.404 0.351 1.00 0.00 C ATOM 47 C VAL A 5 12.274 0.128 -0.128 1.00 0.00 C ATOM 48 O VAL A 5 11.374 -0.629 -0.504 1.00 0.00 O ATOM 49 CB VAL A 5 14.685 -0.484 -0.780 1.00 0.00 C ATOM 50 CG1 VAL A 5 15.166 0.911 -1.215 1.00 0.00 C ATOM 51 CG2 VAL A 5 15.933 -1.293 -0.373 1.00 0.00 C ATOM 0 HA VAL A 5 14.014 0.313 1.076 1.00 0.00 H new ATOM 0 HB VAL A 5 14.176 -0.986 -1.603 1.00 0.00 H new ATOM 0 HG11 VAL A 5 15.906 0.810 -2.009 1.00 0.00 H new ATOM 0 HG12 VAL A 5 14.318 1.491 -1.581 1.00 0.00 H new ATOM 0 HG13 VAL A 5 15.615 1.423 -0.364 1.00 0.00 H new ATOM 0 HG21 VAL A 5 16.639 -1.316 -1.203 1.00 0.00 H new ATOM 0 HG22 VAL A 5 16.404 -0.825 0.491 1.00 0.00 H new ATOM 0 HG23 VAL A 5 15.639 -2.311 -0.119 1.00 0.00 H new ATOM 61 N ARG A 6 12.146 1.453 -0.091 1.00 0.00 N ATOM 62 CA ARG A 6 10.935 2.208 -0.378 1.00 0.00 C ATOM 63 C ARG A 6 11.330 3.580 -0.914 1.00 0.00 C ATOM 64 O ARG A 6 12.509 3.935 -0.896 1.00 0.00 O ATOM 65 CB ARG A 6 10.101 2.322 0.915 1.00 0.00 C ATOM 66 CG ARG A 6 10.802 3.116 2.043 1.00 0.00 C ATOM 67 CD ARG A 6 10.244 2.775 3.427 1.00 0.00 C ATOM 68 NE ARG A 6 10.511 1.366 3.775 1.00 0.00 N ATOM 69 CZ ARG A 6 9.956 0.683 4.780 1.00 0.00 C ATOM 70 NH1 ARG A 6 9.172 1.282 5.672 1.00 0.00 N ATOM 71 NH2 ARG A 6 10.200 -0.617 4.860 1.00 0.00 N ATOM 0 H ARG A 6 12.929 2.059 0.154 1.00 0.00 H new ATOM 0 HA ARG A 6 10.328 1.706 -1.132 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.151 2.802 0.682 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.871 1.320 1.278 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.871 2.905 2.023 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.685 4.184 1.859 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.693 3.429 4.175 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.170 2.960 3.445 1.00 0.00 H new ATOM 0 HE ARG A 6 11.183 0.866 3.193 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.984 2.282 5.596 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.758 0.742 6.432 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.797 -1.068 4.166 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.791 -1.167 5.616 1.00 0.00 H new ATOM 85 N THR A 7 10.339 4.359 -1.324 1.00 0.00 N ATOM 86 CA THR A 7 10.467 5.766 -1.668 1.00 0.00 C ATOM 87 C THR A 7 9.258 6.446 -1.032 1.00 0.00 C ATOM 88 O THR A 7 8.195 5.832 -0.889 1.00 0.00 O ATOM 89 CB THR A 7 10.512 5.946 -3.198 1.00 0.00 C ATOM 90 OG1 THR A 7 11.320 4.944 -3.793 1.00 0.00 O ATOM 91 CG2 THR A 7 11.088 7.306 -3.606 1.00 0.00 C ATOM 0 H THR A 7 9.385 4.013 -1.430 1.00 0.00 H new ATOM 0 HA THR A 7 11.393 6.207 -1.299 1.00 0.00 H new ATOM 0 HB THR A 7 9.481 5.874 -3.543 1.00 0.00 H new ATOM 0 HG1 THR A 7 10.781 4.419 -4.421 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.099 7.385 -4.693 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.470 8.102 -3.190 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.105 7.399 -3.225 1.00 0.00 H new ATOM 99 N ILE A 8 9.439 7.695 -0.618 1.00 0.00 N ATOM 100 CA ILE A 8 8.471 8.426 0.199 1.00 0.00 C ATOM 101 C ILE A 8 8.149 9.759 -0.485 1.00 0.00 C ATOM 102 O ILE A 8 8.906 10.215 -1.346 1.00 0.00 O ATOM 103 CB ILE A 8 8.985 8.571 1.660 1.00 0.00 C ATOM 104 CG1 ILE A 8 9.940 9.759 1.850 1.00 0.00 C ATOM 105 CG2 ILE A 8 9.678 7.280 2.154 1.00 0.00 C ATOM 106 CD1 ILE A 8 10.212 10.025 3.331 1.00 0.00 C ATOM 0 H ILE A 8 10.273 8.238 -0.842 1.00 0.00 H new ATOM 0 HA ILE A 8 7.536 7.872 0.278 1.00 0.00 H new ATOM 0 HB ILE A 8 8.093 8.758 2.258 1.00 0.00 H new ATOM 0 HG12 ILE A 8 10.880 9.558 1.336 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.511 10.650 1.392 1.00 0.00 H new ATOM 0 HG21 ILE A 8 10.023 7.421 3.178 1.00 0.00 H new ATOM 0 HG22 ILE A 8 8.970 6.452 2.120 1.00 0.00 H new ATOM 0 HG23 ILE A 8 10.530 7.056 1.512 1.00 0.00 H new ATOM 0 HD11 ILE A 8 10.891 10.872 3.430 1.00 0.00 H new ATOM 0 HD12 ILE A 8 9.274 10.251 3.838 1.00 0.00 H new ATOM 0 HD13 ILE A 8 10.665 9.142 3.782 1.00 0.00 H new ATOM 118 N TRP A 9 7.053 10.400 -0.075 1.00 0.00 N ATOM 119 CA TRP A 9 6.649 11.714 -0.572 1.00 0.00 C ATOM 120 C TRP A 9 5.899 12.467 0.538 1.00 0.00 C ATOM 121 O TRP A 9 4.853 13.075 0.309 1.00 0.00 O ATOM 122 CB TRP A 9 5.865 11.559 -1.893 1.00 0.00 C ATOM 123 CG TRP A 9 6.299 12.475 -3.000 1.00 0.00 C ATOM 124 CD1 TRP A 9 7.059 12.095 -4.050 1.00 0.00 C ATOM 125 CD2 TRP A 9 6.072 13.911 -3.182 1.00 0.00 C ATOM 126 NE1 TRP A 9 7.251 13.159 -4.905 1.00 0.00 N ATOM 127 CE2 TRP A 9 6.673 14.311 -4.415 1.00 0.00 C ATOM 128 CE3 TRP A 9 5.439 14.927 -2.430 1.00 0.00 C ATOM 129 CZ2 TRP A 9 6.621 15.633 -4.886 1.00 0.00 C ATOM 130 CZ3 TRP A 9 5.417 16.263 -2.870 1.00 0.00 C ATOM 131 CH2 TRP A 9 5.991 16.616 -4.103 1.00 0.00 C ATOM 0 H TRP A 9 6.414 10.015 0.620 1.00 0.00 H new ATOM 0 HA TRP A 9 7.515 12.327 -0.821 1.00 0.00 H new ATOM 0 HB2 TRP A 9 5.961 10.529 -2.236 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.808 11.731 -1.693 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.458 11.102 -4.198 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.757 13.101 -5.789 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.961 14.672 -1.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.060 15.891 -5.838 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 4.956 17.022 -2.256 1.00 0.00 H new ATOM 0 HH2 TRP A 9 5.948 17.639 -4.448 1.00 0.00 H new ATOM 142 N VAL A 10 6.383 12.363 1.780 1.00 0.00 N ATOM 143 CA VAL A 10 5.783 13.086 2.896 1.00 0.00 C ATOM 144 C VAL A 10 6.015 14.587 2.687 1.00 0.00 C ATOM 145 O VAL A 10 7.134 15.012 2.374 1.00 0.00 O ATOM 146 CB VAL A 10 6.303 12.568 4.256 1.00 0.00 C ATOM 147 CG1 VAL A 10 5.889 11.102 4.450 1.00 0.00 C ATOM 148 CG2 VAL A 10 7.819 12.695 4.452 1.00 0.00 C ATOM 0 H VAL A 10 7.186 11.786 2.033 1.00 0.00 H new ATOM 0 HA VAL A 10 4.708 12.909 2.921 1.00 0.00 H new ATOM 0 HB VAL A 10 5.845 13.212 5.007 1.00 0.00 H new ATOM 0 HG11 VAL A 10 6.259 10.744 5.411 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.802 11.025 4.428 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.312 10.495 3.649 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.093 12.307 5.433 1.00 0.00 H new ATOM 0 HG22 VAL A 10 8.335 12.125 3.679 1.00 0.00 H new ATOM 0 HG23 VAL A 10 8.108 13.744 4.383 1.00 0.00 H new ATOM 158 N GLY A 11 4.958 15.384 2.864 1.00 0.00 N ATOM 159 CA GLY A 11 5.063 16.834 2.876 1.00 0.00 C ATOM 160 C GLY A 11 5.906 17.270 4.067 1.00 0.00 C ATOM 161 O GLY A 11 6.906 17.962 3.882 1.00 0.00 O ATOM 0 H GLY A 11 4.009 15.037 3.002 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.515 17.185 1.948 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.071 17.281 2.936 1.00 0.00 H new ATOM 165 N GLY A 12 5.559 16.811 5.274 1.00 0.00 N ATOM 166 CA GLY A 12 6.331 17.100 6.477 1.00 0.00 C ATOM 167 C GLY A 12 5.528 16.904 7.760 1.00 0.00 C ATOM 168 O GLY A 12 5.599 17.756 8.647 1.00 0.00 O ATOM 0 H GLY A 12 4.737 16.231 5.439 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.210 16.455 6.502 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.691 18.128 6.433 1.00 0.00 H new ATOM 172 N THR A 13 4.725 15.840 7.863 1.00 0.00 N ATOM 173 CA THR A 13 3.979 15.513 9.068 1.00 0.00 C ATOM 174 C THR A 13 5.026 15.137 10.119 1.00 0.00 C ATOM 175 O THR A 13 5.794 14.212 9.846 1.00 0.00 O ATOM 176 CB THR A 13 3.047 14.321 8.772 1.00 0.00 C ATOM 177 OG1 THR A 13 2.468 14.410 7.484 1.00 0.00 O ATOM 178 CG2 THR A 13 1.928 14.194 9.811 1.00 0.00 C ATOM 0 H THR A 13 4.578 15.179 7.100 1.00 0.00 H new ATOM 0 HA THR A 13 3.361 16.341 9.416 1.00 0.00 H new ATOM 0 HB THR A 13 3.678 13.433 8.819 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.681 13.601 6.973 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.296 13.341 9.563 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.364 14.047 10.799 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.327 15.103 9.811 1.00 0.00 H new ATOM 186 N PRO A 14 5.091 15.785 11.296 1.00 0.00 N ATOM 187 CA PRO A 14 6.103 15.474 12.303 1.00 0.00 C ATOM 188 C PRO A 14 6.189 13.982 12.631 1.00 0.00 C ATOM 189 O PRO A 14 7.276 13.461 12.861 1.00 0.00 O ATOM 190 CB PRO A 14 5.720 16.297 13.537 1.00 0.00 C ATOM 191 CG PRO A 14 4.987 17.498 12.943 1.00 0.00 C ATOM 192 CD PRO A 14 4.268 16.905 11.732 1.00 0.00 C ATOM 0 HA PRO A 14 7.097 15.726 11.932 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.082 15.731 14.216 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.598 16.602 14.106 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.285 17.933 13.654 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.679 18.289 12.653 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.264 16.574 11.996 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.161 17.645 10.939 1.00 0.00 H new ATOM 200 N GLU A 15 5.054 13.278 12.611 1.00 0.00 N ATOM 201 CA GLU A 15 4.998 11.876 13.000 1.00 0.00 C ATOM 202 C GLU A 15 5.609 11.001 11.906 1.00 0.00 C ATOM 203 O GLU A 15 6.295 10.022 12.198 1.00 0.00 O ATOM 204 CB GLU A 15 3.546 11.460 13.283 1.00 0.00 C ATOM 205 CG GLU A 15 2.971 12.096 14.560 1.00 0.00 C ATOM 206 CD GLU A 15 3.604 11.520 15.840 1.00 0.00 C ATOM 207 OE1 GLU A 15 4.657 12.028 16.287 1.00 0.00 O ATOM 208 OE2 GLU A 15 3.041 10.563 16.420 1.00 0.00 O ATOM 0 H GLU A 15 4.155 13.666 12.325 1.00 0.00 H new ATOM 0 HA GLU A 15 5.577 11.739 13.913 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.923 11.739 12.433 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.497 10.375 13.371 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.134 13.173 14.531 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.893 11.937 14.588 1.00 0.00 H new ATOM 215 N GLU A 16 5.406 11.367 10.640 1.00 0.00 N ATOM 216 CA GLU A 16 5.904 10.586 9.515 1.00 0.00 C ATOM 217 C GLU A 16 7.376 10.903 9.298 1.00 0.00 C ATOM 218 O GLU A 16 8.157 9.998 9.023 1.00 0.00 O ATOM 219 CB GLU A 16 5.080 10.860 8.253 1.00 0.00 C ATOM 220 CG GLU A 16 3.599 10.564 8.501 1.00 0.00 C ATOM 221 CD GLU A 16 2.760 10.716 7.218 1.00 0.00 C ATOM 222 OE1 GLU A 16 2.457 11.863 6.822 1.00 0.00 O ATOM 223 OE2 GLU A 16 2.376 9.686 6.616 1.00 0.00 O ATOM 0 H GLU A 16 4.895 12.208 10.370 1.00 0.00 H new ATOM 0 HA GLU A 16 5.803 9.524 9.739 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.203 11.900 7.951 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.447 10.244 7.432 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.491 9.550 8.887 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.217 11.239 9.267 1.00 0.00 H new ATOM 230 N LEU A 17 7.785 12.158 9.511 1.00 0.00 N ATOM 231 CA LEU A 17 9.187 12.538 9.552 1.00 0.00 C ATOM 232 C LEU A 17 9.887 11.701 10.618 1.00 0.00 C ATOM 233 O LEU A 17 10.975 11.199 10.359 1.00 0.00 O ATOM 234 CB LEU A 17 9.350 14.038 9.867 1.00 0.00 C ATOM 235 CG LEU A 17 8.884 15.003 8.761 1.00 0.00 C ATOM 236 CD1 LEU A 17 9.004 16.450 9.252 1.00 0.00 C ATOM 237 CD2 LEU A 17 9.684 14.840 7.470 1.00 0.00 C ATOM 0 H LEU A 17 7.144 12.937 9.660 1.00 0.00 H new ATOM 0 HA LEU A 17 9.634 12.356 8.575 1.00 0.00 H new ATOM 0 HB2 LEU A 17 8.795 14.262 10.778 1.00 0.00 H new ATOM 0 HB3 LEU A 17 10.401 14.235 10.077 1.00 0.00 H new ATOM 0 HG LEU A 17 7.845 14.761 8.539 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.673 17.129 8.466 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.381 16.587 10.136 1.00 0.00 H new ATOM 0 HD13 LEU A 17 10.043 16.664 9.503 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.316 15.543 6.723 1.00 0.00 H new ATOM 0 HD22 LEU A 17 10.737 15.039 7.667 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.570 13.822 7.098 1.00 0.00 H new ATOM 249 N LYS A 18 9.259 11.494 11.785 1.00 0.00 N ATOM 250 CA LYS A 18 9.869 10.707 12.858 1.00 0.00 C ATOM 251 C LYS A 18 9.993 9.250 12.427 1.00 0.00 C ATOM 252 O LYS A 18 11.101 8.714 12.425 1.00 0.00 O ATOM 253 CB LYS A 18 9.067 10.846 14.165 1.00 0.00 C ATOM 254 CG LYS A 18 9.394 12.154 14.906 1.00 0.00 C ATOM 255 CD LYS A 18 8.311 12.551 15.923 1.00 0.00 C ATOM 256 CE LYS A 18 8.074 11.485 17.003 1.00 0.00 C ATOM 257 NZ LYS A 18 6.925 11.837 17.872 1.00 0.00 N ATOM 0 H LYS A 18 8.333 11.860 12.006 1.00 0.00 H new ATOM 0 HA LYS A 18 10.870 11.090 13.053 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.001 10.813 13.941 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.283 9.998 14.815 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.348 12.045 15.422 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.515 12.957 14.179 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.598 13.487 16.402 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.376 12.737 15.394 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.891 10.520 16.530 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.972 11.376 17.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.945 11.248 18.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.987 12.840 18.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.037 11.670 17.358 1.00 0.00 H new ATOM 271 N LYS A 19 8.888 8.602 12.043 1.00 0.00 N ATOM 272 CA LYS A 19 8.908 7.176 11.714 1.00 0.00 C ATOM 273 C LYS A 19 9.823 6.900 10.526 1.00 0.00 C ATOM 274 O LYS A 19 10.616 5.962 10.572 1.00 0.00 O ATOM 275 CB LYS A 19 7.486 6.664 11.422 1.00 0.00 C ATOM 276 CG LYS A 19 6.557 6.621 12.649 1.00 0.00 C ATOM 277 CD LYS A 19 6.978 5.582 13.699 1.00 0.00 C ATOM 278 CE LYS A 19 5.936 5.529 14.824 1.00 0.00 C ATOM 279 NZ LYS A 19 6.281 4.530 15.866 1.00 0.00 N ATOM 0 H LYS A 19 7.972 9.042 11.953 1.00 0.00 H new ATOM 0 HA LYS A 19 9.300 6.641 12.579 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.033 7.301 10.662 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.554 5.662 10.999 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.535 7.607 13.113 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.542 6.402 12.319 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.075 4.601 13.234 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.955 5.840 14.108 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.850 6.514 15.283 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.961 5.288 14.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.548 4.531 16.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.338 3.585 15.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.199 4.773 16.290 1.00 0.00 H new ATOM 293 N LEU A 20 9.741 7.698 9.462 1.00 0.00 N ATOM 294 CA LEU A 20 10.497 7.430 8.245 1.00 0.00 C ATOM 295 C LEU A 20 11.971 7.777 8.447 1.00 0.00 C ATOM 296 O LEU A 20 12.821 7.041 7.949 1.00 0.00 O ATOM 297 CB LEU A 20 9.875 8.150 7.036 1.00 0.00 C ATOM 298 CG LEU A 20 8.414 7.727 6.748 1.00 0.00 C ATOM 299 CD1 LEU A 20 7.842 8.533 5.590 1.00 0.00 C ATOM 300 CD2 LEU A 20 8.277 6.230 6.432 1.00 0.00 C ATOM 0 H LEU A 20 9.158 8.534 9.421 1.00 0.00 H new ATOM 0 HA LEU A 20 10.446 6.364 8.025 1.00 0.00 H new ATOM 0 HB2 LEU A 20 9.906 9.226 7.209 1.00 0.00 H new ATOM 0 HB3 LEU A 20 10.483 7.952 6.153 1.00 0.00 H new ATOM 0 HG LEU A 20 7.854 7.928 7.661 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.814 8.222 5.402 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.860 9.594 5.841 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.442 8.362 4.696 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.231 5.993 6.239 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.872 5.988 5.552 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.631 5.645 7.281 1.00 0.00 H new ATOM 312 N LYS A 21 12.314 8.820 9.220 1.00 0.00 N ATOM 313 CA LYS A 21 13.714 9.033 9.605 1.00 0.00 C ATOM 314 C LYS A 21 14.218 7.849 10.426 1.00 0.00 C ATOM 315 O LYS A 21 15.351 7.417 10.218 1.00 0.00 O ATOM 316 CB LYS A 21 13.878 10.361 10.366 1.00 0.00 C ATOM 317 CG LYS A 21 15.307 10.700 10.824 1.00 0.00 C ATOM 318 CD LYS A 21 16.347 10.671 9.694 1.00 0.00 C ATOM 319 CE LYS A 21 17.653 11.334 10.157 1.00 0.00 C ATOM 320 NZ LYS A 21 18.688 11.354 9.091 1.00 0.00 N ATOM 0 H LYS A 21 11.658 9.512 9.582 1.00 0.00 H new ATOM 0 HA LYS A 21 14.321 9.101 8.702 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.520 11.169 9.729 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.232 10.337 11.244 1.00 0.00 H new ATOM 0 HG2 LYS A 21 15.307 11.691 11.279 1.00 0.00 H new ATOM 0 HG3 LYS A 21 15.607 9.994 11.598 1.00 0.00 H new ATOM 0 HD2 LYS A 21 16.540 9.641 9.394 1.00 0.00 H new ATOM 0 HD3 LYS A 21 15.958 11.190 8.818 1.00 0.00 H new ATOM 0 HE2 LYS A 21 17.445 12.355 10.477 1.00 0.00 H new ATOM 0 HE3 LYS A 21 18.040 10.801 11.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 19.550 11.811 9.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 18.908 10.379 8.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 18.332 11.886 8.271 1.00 0.00 H new ATOM 334 N GLU A 22 13.406 7.296 11.326 1.00 0.00 N ATOM 335 CA GLU A 22 13.816 6.142 12.112 1.00 0.00 C ATOM 336 C GLU A 22 14.076 4.940 11.200 1.00 0.00 C ATOM 337 O GLU A 22 15.071 4.254 11.398 1.00 0.00 O ATOM 338 CB GLU A 22 12.795 5.849 13.224 1.00 0.00 C ATOM 339 CG GLU A 22 13.294 4.812 14.244 1.00 0.00 C ATOM 340 CD GLU A 22 14.576 5.217 15.005 1.00 0.00 C ATOM 341 OE1 GLU A 22 14.912 6.421 15.086 1.00 0.00 O ATOM 342 OE2 GLU A 22 15.249 4.318 15.559 1.00 0.00 O ATOM 0 H GLU A 22 12.463 7.630 11.526 1.00 0.00 H new ATOM 0 HA GLU A 22 14.758 6.364 12.613 1.00 0.00 H new ATOM 0 HB2 GLU A 22 12.558 6.777 13.745 1.00 0.00 H new ATOM 0 HB3 GLU A 22 11.869 5.490 12.774 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.502 4.626 14.969 1.00 0.00 H new ATOM 0 HG3 GLU A 22 13.478 3.872 13.725 1.00 0.00 H new ATOM 349 N GLU A 23 13.276 4.713 10.154 1.00 0.00 N ATOM 350 CA GLU A 23 13.560 3.678 9.159 1.00 0.00 C ATOM 351 C GLU A 23 14.853 3.976 8.400 1.00 0.00 C ATOM 352 O GLU A 23 15.643 3.058 8.192 1.00 0.00 O ATOM 353 CB GLU A 23 12.389 3.509 8.175 1.00 0.00 C ATOM 354 CG GLU A 23 11.153 2.846 8.801 1.00 0.00 C ATOM 355 CD GLU A 23 11.445 1.454 9.390 1.00 0.00 C ATOM 356 OE1 GLU A 23 11.969 0.580 8.664 1.00 0.00 O ATOM 357 OE2 GLU A 23 11.147 1.228 10.585 1.00 0.00 O ATOM 0 H GLU A 23 12.420 5.238 9.975 1.00 0.00 H new ATOM 0 HA GLU A 23 13.689 2.740 9.699 1.00 0.00 H new ATOM 0 HB2 GLU A 23 12.108 4.487 7.785 1.00 0.00 H new ATOM 0 HB3 GLU A 23 12.721 2.911 7.326 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.761 3.491 9.587 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.374 2.757 8.044 1.00 0.00 H new ATOM 364 N ALA A 24 15.117 5.235 8.037 1.00 0.00 N ATOM 365 CA ALA A 24 16.352 5.621 7.356 1.00 0.00 C ATOM 366 C ALA A 24 17.592 5.431 8.243 1.00 0.00 C ATOM 367 O ALA A 24 18.704 5.294 7.730 1.00 0.00 O ATOM 368 CB ALA A 24 16.248 7.074 6.890 1.00 0.00 C ATOM 0 H ALA A 24 14.480 6.013 8.208 1.00 0.00 H new ATOM 0 HA ALA A 24 16.475 4.965 6.494 1.00 0.00 H new ATOM 0 HB1 ALA A 24 17.169 7.360 6.383 1.00 0.00 H new ATOM 0 HB2 ALA A 24 15.408 7.176 6.203 1.00 0.00 H new ATOM 0 HB3 ALA A 24 16.092 7.722 7.752 1.00 0.00 H new ATOM 374 N LYS A 25 17.421 5.439 9.569 1.00 0.00 N ATOM 375 CA LYS A 25 18.477 5.106 10.524 1.00 0.00 C ATOM 376 C LYS A 25 18.552 3.590 10.718 1.00 0.00 C ATOM 377 O LYS A 25 19.650 3.048 10.855 1.00 0.00 O ATOM 378 CB LYS A 25 18.190 5.805 11.863 1.00 0.00 C ATOM 379 CG LYS A 25 18.344 7.337 11.784 1.00 0.00 C ATOM 380 CD LYS A 25 17.574 8.059 12.901 1.00 0.00 C ATOM 381 CE LYS A 25 18.064 7.667 14.304 1.00 0.00 C ATOM 382 NZ LYS A 25 17.113 8.081 15.364 1.00 0.00 N ATOM 0 H LYS A 25 16.534 5.680 10.012 1.00 0.00 H new ATOM 0 HA LYS A 25 19.437 5.450 10.139 1.00 0.00 H new ATOM 0 HB2 LYS A 25 17.177 5.563 12.184 1.00 0.00 H new ATOM 0 HB3 LYS A 25 18.867 5.415 12.623 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.401 7.597 11.847 1.00 0.00 H new ATOM 0 HG3 LYS A 25 17.987 7.686 10.815 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.678 9.136 12.771 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.512 7.828 12.813 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.208 6.587 14.349 1.00 0.00 H new ATOM 0 HE3 LYS A 25 19.035 8.126 14.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 17.614 8.147 16.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 16.708 9.008 15.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 16.350 7.379 15.439 1.00 0.00 H new ATOM 396 N LYS A 26 17.406 2.900 10.741 1.00 0.00 N ATOM 397 CA LYS A 26 17.321 1.470 11.036 1.00 0.00 C ATOM 398 C LYS A 26 17.906 0.654 9.888 1.00 0.00 C ATOM 399 O LYS A 26 18.626 -0.316 10.133 1.00 0.00 O ATOM 400 CB LYS A 26 15.846 1.108 11.282 1.00 0.00 C ATOM 401 CG LYS A 26 15.619 -0.351 11.714 1.00 0.00 C ATOM 402 CD LYS A 26 14.122 -0.684 11.822 1.00 0.00 C ATOM 403 CE LYS A 26 13.419 0.095 12.945 1.00 0.00 C ATOM 404 NZ LYS A 26 11.946 -0.069 12.891 1.00 0.00 N ATOM 0 H LYS A 26 16.500 3.328 10.552 1.00 0.00 H new ATOM 0 HA LYS A 26 17.902 1.237 11.929 1.00 0.00 H new ATOM 0 HB2 LYS A 26 15.444 1.769 12.050 1.00 0.00 H new ATOM 0 HB3 LYS A 26 15.280 1.298 10.370 1.00 0.00 H new ATOM 0 HG2 LYS A 26 16.090 -1.021 10.995 1.00 0.00 H new ATOM 0 HG3 LYS A 26 16.101 -0.525 12.676 1.00 0.00 H new ATOM 0 HD2 LYS A 26 13.635 -0.462 10.872 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.004 -1.753 11.998 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.788 -0.249 13.911 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.670 1.153 12.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 11.518 0.357 13.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 11.575 0.403 12.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 11.710 -1.081 12.856 1.00 0.00 H new ATOM 418 N ALA A 27 17.602 1.041 8.650 1.00 0.00 N ATOM 419 CA ALA A 27 17.947 0.313 7.438 1.00 0.00 C ATOM 420 C ALA A 27 18.476 1.287 6.383 1.00 0.00 C ATOM 421 O ALA A 27 18.288 2.498 6.485 1.00 0.00 O ATOM 422 CB ALA A 27 16.695 -0.427 6.945 1.00 0.00 C ATOM 0 H ALA A 27 17.090 1.902 8.461 1.00 0.00 H new ATOM 0 HA ALA A 27 18.733 -0.416 7.636 1.00 0.00 H new ATOM 0 HB1 ALA A 27 16.933 -0.979 6.036 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.357 -1.122 7.714 1.00 0.00 H new ATOM 0 HB3 ALA A 27 15.905 0.294 6.735 1.00 0.00 H new ATOM 428 N ASN A 28 19.105 0.750 5.334 1.00 0.00 N ATOM 429 CA ASN A 28 19.759 1.513 4.259 1.00 0.00 C ATOM 430 C ASN A 28 18.766 2.234 3.323 1.00 0.00 C ATOM 431 O ASN A 28 19.154 2.740 2.270 1.00 0.00 O ATOM 432 CB ASN A 28 20.647 0.539 3.460 1.00 0.00 C ATOM 433 CG ASN A 28 21.589 1.238 2.479 1.00 0.00 C ATOM 434 OD1 ASN A 28 21.520 1.029 1.270 1.00 0.00 O ATOM 435 ND2 ASN A 28 22.512 2.053 2.970 1.00 0.00 N ATOM 0 H ASN A 28 19.177 -0.259 5.202 1.00 0.00 H new ATOM 0 HA ASN A 28 20.352 2.305 4.716 1.00 0.00 H new ATOM 0 HB2 ASN A 28 21.237 -0.057 4.156 1.00 0.00 H new ATOM 0 HB3 ASN A 28 20.010 -0.153 2.909 1.00 0.00 H new ATOM 0 HD21 ASN A 28 23.172 2.512 2.343 1.00 0.00 H new ATOM 0 HD22 ASN A 28 22.562 2.221 3.975 1.00 0.00 H new ATOM 442 N ILE A 29 17.472 2.220 3.651 1.00 0.00 N ATOM 443 CA ILE A 29 16.399 2.689 2.782 1.00 0.00 C ATOM 444 C ILE A 29 16.516 4.197 2.513 1.00 0.00 C ATOM 445 O ILE A 29 17.100 4.938 3.311 1.00 0.00 O ATOM 446 CB ILE A 29 15.029 2.232 3.338 1.00 0.00 C ATOM 447 CG1 ILE A 29 14.587 2.777 4.720 1.00 0.00 C ATOM 448 CG2 ILE A 29 15.050 0.696 3.477 1.00 0.00 C ATOM 449 CD1 ILE A 29 14.127 4.233 4.750 1.00 0.00 C ATOM 0 H ILE A 29 17.137 1.873 4.550 1.00 0.00 H new ATOM 0 HA ILE A 29 16.491 2.229 1.798 1.00 0.00 H new ATOM 0 HB ILE A 29 14.318 2.636 2.617 1.00 0.00 H new ATOM 0 HG12 ILE A 29 13.775 2.152 5.092 1.00 0.00 H new ATOM 0 HG13 ILE A 29 15.419 2.665 5.415 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.092 0.353 3.868 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.226 0.245 2.501 1.00 0.00 H new ATOM 0 HG23 ILE A 29 15.847 0.403 4.161 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.842 4.504 5.767 1.00 0.00 H new ATOM 0 HD12 ILE A 29 14.940 4.878 4.417 1.00 0.00 H new ATOM 0 HD13 ILE A 29 13.270 4.358 4.088 1.00 0.00 H new ATOM 461 N ARG A 30 15.967 4.653 1.380 1.00 0.00 N ATOM 462 CA ARG A 30 15.977 6.075 1.027 1.00 0.00 C ATOM 463 C ARG A 30 14.734 6.765 1.576 1.00 0.00 C ATOM 464 O ARG A 30 13.674 6.152 1.708 1.00 0.00 O ATOM 465 CB ARG A 30 16.152 6.280 -0.490 1.00 0.00 C ATOM 466 CG ARG A 30 15.023 5.724 -1.375 1.00 0.00 C ATOM 467 CD ARG A 30 15.313 6.047 -2.844 1.00 0.00 C ATOM 468 NE ARG A 30 14.255 5.576 -3.754 1.00 0.00 N ATOM 469 CZ ARG A 30 14.336 5.572 -5.091 1.00 0.00 C ATOM 470 NH1 ARG A 30 15.454 5.940 -5.715 1.00 0.00 N ATOM 471 NH2 ARG A 30 13.278 5.200 -5.799 1.00 0.00 N ATOM 0 H ARG A 30 15.510 4.055 0.692 1.00 0.00 H new ATOM 0 HA ARG A 30 16.842 6.545 1.495 1.00 0.00 H new ATOM 0 HB2 ARG A 30 16.248 7.348 -0.685 1.00 0.00 H new ATOM 0 HB3 ARG A 30 17.090 5.815 -0.795 1.00 0.00 H new ATOM 0 HG2 ARG A 30 14.939 4.646 -1.239 1.00 0.00 H new ATOM 0 HG3 ARG A 30 14.068 6.158 -1.079 1.00 0.00 H new ATOM 0 HD2 ARG A 30 15.430 7.125 -2.958 1.00 0.00 H new ATOM 0 HD3 ARG A 30 16.261 5.592 -3.131 1.00 0.00 H new ATOM 0 HE ARG A 30 13.394 5.226 -3.334 1.00 0.00 H new ATOM 0 HH11 ARG A 30 16.268 6.232 -5.174 1.00 0.00 H new ATOM 0 HH12 ARG A 30 15.496 5.930 -6.734 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.419 4.922 -5.325 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.324 5.192 -6.818 1.00 0.00 H new ATOM 485 N VAL A 31 14.872 8.059 1.842 1.00 0.00 N ATOM 486 CA VAL A 31 13.809 8.963 2.266 1.00 0.00 C ATOM 487 C VAL A 31 14.062 10.315 1.603 1.00 0.00 C ATOM 488 O VAL A 31 15.188 10.631 1.209 1.00 0.00 O ATOM 489 CB VAL A 31 13.743 9.077 3.809 1.00 0.00 C ATOM 490 CG1 VAL A 31 13.241 7.776 4.453 1.00 0.00 C ATOM 491 CG2 VAL A 31 15.082 9.471 4.455 1.00 0.00 C ATOM 0 H VAL A 31 15.774 8.530 1.764 1.00 0.00 H new ATOM 0 HA VAL A 31 12.838 8.576 1.957 1.00 0.00 H new ATOM 0 HB VAL A 31 13.033 9.882 3.999 1.00 0.00 H new ATOM 0 HG11 VAL A 31 13.208 7.895 5.536 1.00 0.00 H new ATOM 0 HG12 VAL A 31 12.241 7.549 4.083 1.00 0.00 H new ATOM 0 HG13 VAL A 31 13.917 6.960 4.198 1.00 0.00 H new ATOM 0 HG21 VAL A 31 14.960 9.532 5.536 1.00 0.00 H new ATOM 0 HG22 VAL A 31 15.836 8.721 4.216 1.00 0.00 H new ATOM 0 HG23 VAL A 31 15.400 10.440 4.071 1.00 0.00 H new ATOM 501 N THR A 32 13.012 11.117 1.465 1.00 0.00 N ATOM 502 CA THR A 32 13.089 12.498 0.990 1.00 0.00 C ATOM 503 C THR A 32 11.956 13.277 1.659 1.00 0.00 C ATOM 504 O THR A 32 10.821 12.802 1.707 1.00 0.00 O ATOM 505 CB THR A 32 12.991 12.530 -0.551 1.00 0.00 C ATOM 506 OG1 THR A 32 13.950 11.669 -1.139 1.00 0.00 O ATOM 507 CG2 THR A 32 13.213 13.932 -1.130 1.00 0.00 C ATOM 0 H THR A 32 12.061 10.820 1.685 1.00 0.00 H new ATOM 0 HA THR A 32 14.042 12.958 1.252 1.00 0.00 H new ATOM 0 HB THR A 32 11.978 12.203 -0.786 1.00 0.00 H new ATOM 0 HG1 THR A 32 13.867 11.705 -2.115 1.00 0.00 H new ATOM 0 HG21 THR A 32 13.133 13.894 -2.216 1.00 0.00 H new ATOM 0 HG22 THR A 32 12.459 14.613 -0.734 1.00 0.00 H new ATOM 0 HG23 THR A 32 14.205 14.288 -0.852 1.00 0.00 H new ATOM 515 N PHE A 33 12.261 14.461 2.190 1.00 0.00 N ATOM 516 CA PHE A 33 11.357 15.226 3.039 1.00 0.00 C ATOM 517 C PHE A 33 11.146 16.582 2.370 1.00 0.00 C ATOM 518 O PHE A 33 12.087 17.372 2.263 1.00 0.00 O ATOM 519 CB PHE A 33 11.969 15.357 4.445 1.00 0.00 C ATOM 520 CG PHE A 33 12.344 14.048 5.129 1.00 0.00 C ATOM 521 CD1 PHE A 33 11.374 13.049 5.329 1.00 0.00 C ATOM 522 CD2 PHE A 33 13.654 13.839 5.607 1.00 0.00 C ATOM 523 CE1 PHE A 33 11.687 11.879 6.041 1.00 0.00 C ATOM 524 CE2 PHE A 33 13.977 12.655 6.295 1.00 0.00 C ATOM 525 CZ PHE A 33 12.992 11.680 6.526 1.00 0.00 C ATOM 0 H PHE A 33 13.159 14.920 2.038 1.00 0.00 H new ATOM 0 HA PHE A 33 10.391 14.734 3.157 1.00 0.00 H new ATOM 0 HB2 PHE A 33 12.862 15.978 4.376 1.00 0.00 H new ATOM 0 HB3 PHE A 33 11.261 15.888 5.081 1.00 0.00 H new ATOM 0 HD1 PHE A 33 10.379 13.183 4.931 1.00 0.00 H new ATOM 0 HD2 PHE A 33 14.412 14.591 5.444 1.00 0.00 H new ATOM 0 HE1 PHE A 33 10.926 11.133 6.216 1.00 0.00 H new ATOM 0 HE2 PHE A 33 14.986 12.495 6.647 1.00 0.00 H new ATOM 0 HZ PHE A 33 13.236 10.782 7.074 1.00 0.00 H new ATOM 535 N TRP A 34 9.938 16.828 1.854 1.00 0.00 N ATOM 536 CA TRP A 34 9.683 18.001 1.021 1.00 0.00 C ATOM 537 C TRP A 34 9.702 19.315 1.806 1.00 0.00 C ATOM 538 O TRP A 34 10.124 20.341 1.268 1.00 0.00 O ATOM 539 CB TRP A 34 8.381 17.808 0.231 1.00 0.00 C ATOM 540 CG TRP A 34 8.665 17.322 -1.155 1.00 0.00 C ATOM 541 CD1 TRP A 34 8.758 18.135 -2.227 1.00 0.00 C ATOM 542 CD2 TRP A 34 9.066 15.995 -1.624 1.00 0.00 C ATOM 543 NE1 TRP A 34 9.206 17.423 -3.319 1.00 0.00 N ATOM 544 CE2 TRP A 34 9.452 16.104 -2.995 1.00 0.00 C ATOM 545 CE3 TRP A 34 9.189 14.721 -1.026 1.00 0.00 C ATOM 546 CZ2 TRP A 34 9.967 15.019 -3.721 1.00 0.00 C ATOM 547 CZ3 TRP A 34 9.700 13.625 -1.748 1.00 0.00 C ATOM 548 CH2 TRP A 34 10.095 13.772 -3.088 1.00 0.00 C ATOM 0 H TRP A 34 9.124 16.230 2.000 1.00 0.00 H new ATOM 0 HA TRP A 34 10.507 18.088 0.313 1.00 0.00 H new ATOM 0 HB2 TRP A 34 7.740 17.093 0.747 1.00 0.00 H new ATOM 0 HB3 TRP A 34 7.835 18.750 0.186 1.00 0.00 H new ATOM 0 HD1 TRP A 34 8.517 19.188 -2.230 1.00 0.00 H new ATOM 0 HE1 TRP A 34 9.339 17.821 -4.249 1.00 0.00 H new ATOM 0 HE3 TRP A 34 8.886 14.585 0.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 10.261 15.141 -4.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 9.789 12.662 -1.267 1.00 0.00 H new ATOM 0 HH2 TRP A 34 10.496 12.928 -3.630 1.00 0.00 H new ATOM 559 N GLY A 35 9.278 19.286 3.069 1.00 0.00 N ATOM 560 CA GLY A 35 9.086 20.491 3.869 1.00 0.00 C ATOM 561 C GLY A 35 7.969 21.347 3.264 1.00 0.00 C ATOM 562 O GLY A 35 8.110 22.567 3.157 1.00 0.00 O ATOM 0 H GLY A 35 9.058 18.423 3.566 1.00 0.00 H new ATOM 0 HA2 GLY A 35 8.834 20.221 4.894 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.013 21.063 3.909 1.00 0.00 H new ATOM 566 N ASP A 36 6.903 20.691 2.793 1.00 0.00 N ATOM 567 CA ASP A 36 5.766 21.313 2.118 1.00 0.00 C ATOM 568 C ASP A 36 5.133 22.401 2.985 1.00 0.00 C ATOM 569 O ASP A 36 4.893 23.511 2.468 1.00 0.00 O ATOM 570 CB ASP A 36 4.710 20.268 1.750 1.00 0.00 C ATOM 571 CG ASP A 36 3.461 20.955 1.172 1.00 0.00 C ATOM 572 OD1 ASP A 36 3.505 21.416 0.008 1.00 0.00 O ATOM 573 OD2 ASP A 36 2.421 21.016 1.865 1.00 0.00 O ATOM 574 OXT ASP A 36 4.888 22.153 4.186 1.00 0.00 O ATOM 0 H ASP A 36 6.808 19.679 2.876 1.00 0.00 H new ATOM 0 HA ASP A 36 6.144 21.772 1.204 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.119 19.568 1.021 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.439 19.688 2.632 1.00 0.00 H new