USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 152 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Set 1.1: A 18 GLN : amide:sc= 0.927 K(o=1.9,f=-2.2!) USER MOD Set 1.2: A 19 HIS : no HE2:sc= 0.986 K(o=1.9,f=-6.9!) USER MOD Single : A 1 GLY N :NH3+ 180:sc=-0.00312 (180deg=-0.00312) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.0693 USER MOD Single : A 5 MET CE :methyl 142:sc= -1.48 (180deg=-5.13!) USER MOD Single : A 10 SER OG : rot 75:sc= 1.28 USER MOD Single : A 12 SER OG : rot -29:sc= 0.53 USER MOD Single : A 14 GLN :FLIP amide:sc= 0.43 F(o=-2.8!,f=0.43) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.515 0.606 -0.213 1.00 0.00 N ATOM 2 CA GLY A 1 0.897 1.017 -1.571 1.00 0.00 C ATOM 3 C GLY A 1 1.836 0.019 -2.285 1.00 0.00 C ATOM 4 O GLY A 1 2.019 -1.103 -1.820 1.00 0.00 O ATOM 0 H3 GLY A 1 -0.114 1.322 0.203 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.005 1.144 -2.169 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.386 1.990 -1.522 1.00 0.00 H new ATOM 8 N PRO A 2 2.327 0.320 -3.498 1.00 0.00 N ATOM 9 CA PRO A 2 2.866 -0.684 -4.428 1.00 0.00 C ATOM 10 C PRO A 2 4.334 -1.114 -4.168 1.00 0.00 C ATOM 11 O PRO A 2 5.226 -0.769 -4.943 1.00 0.00 O ATOM 12 CB PRO A 2 2.648 -0.046 -5.809 1.00 0.00 C ATOM 13 CG PRO A 2 2.836 1.445 -5.533 1.00 0.00 C ATOM 14 CD PRO A 2 2.185 1.608 -4.160 1.00 0.00 C ATOM 0 HA PRO A 2 2.356 -1.640 -4.313 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.366 -0.414 -6.542 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.654 -0.262 -6.201 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.889 1.726 -5.519 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.351 2.063 -6.289 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.672 2.398 -3.588 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.135 1.885 -4.256 1.00 0.00 H new ATOM 22 N THR A 3 4.586 -1.933 -3.139 1.00 0.00 N ATOM 23 CA THR A 3 5.862 -2.664 -2.919 1.00 0.00 C ATOM 24 C THR A 3 5.573 -4.088 -2.358 1.00 0.00 C ATOM 25 O THR A 3 4.407 -4.482 -2.401 1.00 0.00 O ATOM 26 CB THR A 3 6.826 -1.746 -2.128 1.00 0.00 C ATOM 27 OG1 THR A 3 8.094 -1.741 -2.741 1.00 0.00 O ATOM 28 CG2 THR A 3 7.084 -2.031 -0.656 1.00 0.00 C ATOM 0 H THR A 3 3.896 -2.117 -2.411 1.00 0.00 H new ATOM 0 HA THR A 3 6.400 -2.881 -3.842 1.00 0.00 H new ATOM 0 HB THR A 3 6.282 -0.802 -2.154 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.699 -1.157 -2.237 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.781 -1.293 -0.259 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.145 -1.976 -0.105 1.00 0.00 H new ATOM 0 HG23 THR A 3 7.511 -3.028 -0.548 1.00 0.00 H new ATOM 36 N PRO A 4 6.545 -4.961 -1.981 1.00 0.00 N ATOM 37 CA PRO A 4 6.223 -6.324 -1.496 1.00 0.00 C ATOM 38 C PRO A 4 5.998 -6.538 0.023 1.00 0.00 C ATOM 39 O PRO A 4 5.527 -7.614 0.392 1.00 0.00 O ATOM 40 CB PRO A 4 7.359 -7.215 -2.013 1.00 0.00 C ATOM 41 CG PRO A 4 8.553 -6.273 -2.121 1.00 0.00 C ATOM 42 CD PRO A 4 7.908 -4.942 -2.510 1.00 0.00 C ATOM 0 HA PRO A 4 5.233 -6.568 -1.880 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.562 -8.039 -1.329 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.111 -7.656 -2.978 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.095 -6.198 -1.178 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.267 -6.611 -2.873 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.471 -4.105 -2.097 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.900 -4.818 -3.593 1.00 0.00 H new ATOM 50 N MET A 5 6.321 -5.590 0.912 1.00 0.00 N ATOM 51 CA MET A 5 6.192 -5.766 2.382 1.00 0.00 C ATOM 52 C MET A 5 4.766 -5.477 2.898 1.00 0.00 C ATOM 53 O MET A 5 3.945 -4.907 2.190 1.00 0.00 O ATOM 54 CB MET A 5 7.224 -4.891 3.120 1.00 0.00 C ATOM 55 CG MET A 5 8.577 -5.589 3.337 1.00 0.00 C ATOM 56 SD MET A 5 9.527 -6.097 1.872 1.00 0.00 S ATOM 57 CE MET A 5 9.586 -4.540 0.967 1.00 0.00 C ATOM 0 H MET A 5 6.681 -4.675 0.642 1.00 0.00 H new ATOM 0 HA MET A 5 6.393 -6.816 2.594 1.00 0.00 H new ATOM 0 HB2 MET A 5 7.384 -3.975 2.552 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.815 -4.599 4.087 1.00 0.00 H new ATOM 0 HG2 MET A 5 9.205 -4.921 3.926 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.400 -6.477 3.943 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.561 -4.432 0.492 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.808 -4.533 0.204 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.425 -3.712 1.657 1.00 0.00 H new ATOM 67 N VAL A 6 4.437 -5.813 4.152 1.00 0.00 N ATOM 68 CA VAL A 6 3.067 -5.666 4.700 1.00 0.00 C ATOM 69 C VAL A 6 2.957 -4.565 5.761 1.00 0.00 C ATOM 70 O VAL A 6 3.786 -4.454 6.658 1.00 0.00 O ATOM 71 CB VAL A 6 2.530 -7.029 5.182 1.00 0.00 C ATOM 72 CG1 VAL A 6 3.250 -7.600 6.408 1.00 0.00 C ATOM 73 CG2 VAL A 6 1.028 -6.956 5.484 1.00 0.00 C ATOM 0 H VAL A 6 5.106 -6.195 4.821 1.00 0.00 H new ATOM 0 HA VAL A 6 2.423 -5.328 3.888 1.00 0.00 H new ATOM 0 HB VAL A 6 2.726 -7.707 4.351 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.807 -8.559 6.676 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.306 -7.740 6.177 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.150 -6.908 7.244 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.677 -7.931 5.822 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.849 -6.216 6.264 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.489 -6.669 4.581 1.00 0.00 H new ATOM 83 N GLY A 7 1.903 -3.744 5.671 1.00 0.00 N ATOM 84 CA GLY A 7 1.616 -2.634 6.593 1.00 0.00 C ATOM 85 C GLY A 7 1.674 -1.259 5.917 1.00 0.00 C ATOM 86 O GLY A 7 1.683 -1.170 4.692 1.00 0.00 O ATOM 0 H GLY A 7 1.205 -3.835 4.933 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.627 -2.777 7.027 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.331 -2.658 7.415 1.00 0.00 H new ATOM 90 N LEU A 8 1.727 -0.193 6.731 1.00 0.00 N ATOM 91 CA LEU A 8 1.922 1.234 6.387 1.00 0.00 C ATOM 92 C LEU A 8 0.826 1.862 5.505 1.00 0.00 C ATOM 93 O LEU A 8 0.134 2.770 5.952 1.00 0.00 O ATOM 94 CB LEU A 8 3.342 1.437 5.801 1.00 0.00 C ATOM 95 CG LEU A 8 4.045 2.788 6.049 1.00 0.00 C ATOM 96 CD1 LEU A 8 3.243 4.019 5.630 1.00 0.00 C ATOM 97 CD2 LEU A 8 4.460 2.963 7.513 1.00 0.00 C ATOM 0 H LEU A 8 1.626 -0.313 7.739 1.00 0.00 H new ATOM 0 HA LEU A 8 1.827 1.787 7.321 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.982 0.650 6.199 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.283 1.285 4.723 1.00 0.00 H new ATOM 0 HG LEU A 8 4.923 2.733 5.405 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.820 4.919 5.844 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.031 3.969 4.562 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.305 4.049 6.185 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.951 3.928 7.639 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.576 2.919 8.149 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.149 2.166 7.794 1.00 0.00 H new ATOM 109 N ASP A 9 0.686 1.374 4.276 1.00 0.00 N ATOM 110 CA ASP A 9 0.026 1.951 3.097 1.00 0.00 C ATOM 111 C ASP A 9 -1.292 2.680 3.396 1.00 0.00 C ATOM 112 O ASP A 9 -1.419 3.874 3.141 1.00 0.00 O ATOM 113 CB ASP A 9 -0.127 0.799 2.089 1.00 0.00 C ATOM 114 CG ASP A 9 -0.342 1.213 0.623 1.00 0.00 C ATOM 115 OD1 ASP A 9 -1.558 1.261 0.303 1.00 0.00 O ATOM 0 H ASP A 9 1.076 0.459 4.051 1.00 0.00 H new ATOM 0 HA ASP A 9 0.638 2.754 2.685 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.764 0.174 2.143 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.969 0.180 2.399 1.00 0.00 H new ATOM 120 N SER A 10 -2.256 1.976 4.000 1.00 0.00 N ATOM 121 CA SER A 10 -3.532 2.477 4.565 1.00 0.00 C ATOM 122 C SER A 10 -4.485 3.242 3.624 1.00 0.00 C ATOM 123 O SER A 10 -5.632 3.482 3.998 1.00 0.00 O ATOM 124 CB SER A 10 -3.264 3.323 5.820 1.00 0.00 C ATOM 125 OG SER A 10 -2.446 2.614 6.733 1.00 0.00 O ATOM 0 H SER A 10 -2.167 0.967 4.120 1.00 0.00 H new ATOM 0 HA SER A 10 -4.073 1.558 4.792 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.779 4.258 5.538 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.208 3.585 6.297 1.00 0.00 H new ATOM 0 HG SER A 10 -1.523 2.603 6.405 1.00 0.00 H new ATOM 131 N VAL A 11 -4.045 3.619 2.421 1.00 0.00 N ATOM 132 CA VAL A 11 -4.709 4.572 1.518 1.00 0.00 C ATOM 133 C VAL A 11 -4.732 4.047 0.079 1.00 0.00 C ATOM 134 O VAL A 11 -5.799 3.989 -0.524 1.00 0.00 O ATOM 135 CB VAL A 11 -4.029 5.957 1.599 1.00 0.00 C ATOM 136 CG1 VAL A 11 -4.816 7.003 0.800 1.00 0.00 C ATOM 137 CG2 VAL A 11 -3.923 6.479 3.042 1.00 0.00 C ATOM 0 H VAL A 11 -3.177 3.254 2.029 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.744 4.683 1.841 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.030 5.816 1.187 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.316 7.969 0.874 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.867 6.699 -0.246 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.825 7.085 1.203 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.438 7.455 3.041 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.921 6.571 3.470 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.335 5.782 3.639 1.00 0.00 H new ATOM 147 N SER A 12 -3.588 3.622 -0.473 1.00 0.00 N ATOM 148 CA SER A 12 -3.520 2.970 -1.796 1.00 0.00 C ATOM 149 C SER A 12 -3.953 1.486 -1.774 1.00 0.00 C ATOM 150 O SER A 12 -3.996 0.849 -2.829 1.00 0.00 O ATOM 151 CB SER A 12 -2.111 3.128 -2.378 1.00 0.00 C ATOM 152 OG SER A 12 -2.085 2.673 -3.719 1.00 0.00 O ATOM 0 H SER A 12 -2.680 3.719 -0.018 1.00 0.00 H new ATOM 0 HA SER A 12 -4.240 3.474 -2.440 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.806 4.174 -2.335 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.396 2.563 -1.780 1.00 0.00 H new ATOM 0 HG SER A 12 -2.758 1.971 -3.839 1.00 0.00 H new ATOM 158 N GLY A 13 -4.296 0.945 -0.598 1.00 0.00 N ATOM 159 CA GLY A 13 -4.895 -0.379 -0.390 1.00 0.00 C ATOM 160 C GLY A 13 -3.947 -1.566 -0.580 1.00 0.00 C ATOM 161 O GLY A 13 -4.418 -2.668 -0.852 1.00 0.00 O ATOM 0 H GLY A 13 -4.156 1.445 0.280 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.303 -0.420 0.620 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.733 -0.492 -1.077 1.00 0.00 H new ATOM 165 N GLN A 14 -2.632 -1.356 -0.485 1.00 0.00 N ATOM 166 CA GLN A 14 -1.625 -2.279 -1.014 1.00 0.00 C ATOM 167 C GLN A 14 -0.428 -2.489 -0.045 1.00 0.00 C ATOM 168 O GLN A 14 -0.395 -1.989 1.078 1.00 0.00 O ATOM 169 CB GLN A 14 -1.254 -1.757 -2.426 1.00 0.00 C ATOM 170 CG GLN A 14 -1.543 -2.724 -3.582 1.00 0.00 C ATOM 171 CD GLN A 14 -0.581 -3.906 -3.667 1.00 0.00 C ATOM 172 OE1 GLN A 14 0.694 -3.744 -3.374 1.00 0.00 O flip ATOM 173 NE2 GLN A 14 -0.954 -5.012 -4.006 1.00 0.00 N flip ATOM 0 H GLN A 14 -2.232 -0.533 -0.034 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.017 -3.292 -1.104 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.797 -0.829 -2.606 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.192 -1.512 -2.437 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.559 -3.104 -3.477 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.505 -2.171 -4.521 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.934 -5.170 -4.239 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.287 -5.782 -4.057 1.00 0.00 H new ATOM 182 N TYR A 15 0.538 -3.311 -0.449 1.00 0.00 N ATOM 183 CA TYR A 15 1.707 -3.763 0.317 1.00 0.00 C ATOM 184 C TYR A 15 2.832 -2.694 0.497 1.00 0.00 C ATOM 185 O TYR A 15 3.813 -2.684 -0.237 1.00 0.00 O ATOM 186 CB TYR A 15 2.166 -5.079 -0.362 1.00 0.00 C ATOM 187 CG TYR A 15 1.267 -6.274 -0.065 1.00 0.00 C ATOM 188 CD1 TYR A 15 1.366 -6.924 1.180 1.00 0.00 C ATOM 189 CD2 TYR A 15 0.335 -6.740 -1.017 1.00 0.00 C ATOM 190 CE1 TYR A 15 0.525 -8.010 1.494 1.00 0.00 C ATOM 191 CE2 TYR A 15 -0.507 -7.828 -0.713 1.00 0.00 C ATOM 192 CZ TYR A 15 -0.424 -8.456 0.548 1.00 0.00 C ATOM 193 OH TYR A 15 -1.248 -9.498 0.838 1.00 0.00 O ATOM 0 H TYR A 15 0.527 -3.710 -1.388 1.00 0.00 H new ATOM 0 HA TYR A 15 1.435 -3.939 1.358 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.205 -4.925 -1.440 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.180 -5.310 -0.036 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.095 -6.586 1.902 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.267 -6.261 -1.982 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.606 -8.499 2.454 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.217 -8.182 -1.446 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.838 -9.671 0.075 1.00 0.00 H new ATOM 203 N TRP A 16 2.712 -1.822 1.520 1.00 0.00 N ATOM 204 CA TRP A 16 3.778 -1.020 2.185 1.00 0.00 C ATOM 205 C TRP A 16 4.388 0.192 1.418 1.00 0.00 C ATOM 206 O TRP A 16 5.443 0.115 0.801 1.00 0.00 O ATOM 207 CB TRP A 16 4.827 -1.983 2.791 1.00 0.00 C ATOM 208 CG TRP A 16 5.994 -1.418 3.552 1.00 0.00 C ATOM 209 CD1 TRP A 16 7.174 -1.064 3.002 1.00 0.00 C ATOM 210 CD2 TRP A 16 6.163 -1.224 4.992 1.00 0.00 C ATOM 211 NE1 TRP A 16 8.047 -0.649 3.984 1.00 0.00 N ATOM 212 CE2 TRP A 16 7.441 -0.634 5.219 1.00 0.00 C ATOM 213 CE3 TRP A 16 5.386 -1.499 6.134 1.00 0.00 C ATOM 214 CZ2 TRP A 16 7.867 -0.215 6.491 1.00 0.00 C ATOM 215 CZ3 TRP A 16 5.813 -1.119 7.421 1.00 0.00 C ATOM 216 CH2 TRP A 16 7.041 -0.456 7.600 1.00 0.00 C ATOM 0 H TRP A 16 1.800 -1.641 1.940 1.00 0.00 H new ATOM 0 HA TRP A 16 3.267 -0.468 2.974 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.299 -2.663 3.459 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.228 -2.585 1.976 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.401 -1.101 1.947 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.018 -0.386 3.817 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.443 -2.012 6.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.816 0.285 6.613 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.193 -1.338 8.278 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.346 -0.134 8.585 1.00 0.00 H new ATOM 227 N ASP A 17 3.786 1.380 1.568 1.00 0.00 N ATOM 228 CA ASP A 17 4.209 2.683 0.985 1.00 0.00 C ATOM 229 C ASP A 17 5.577 3.280 1.421 1.00 0.00 C ATOM 230 O ASP A 17 5.896 4.411 1.040 1.00 0.00 O ATOM 231 CB ASP A 17 3.112 3.732 1.290 1.00 0.00 C ATOM 232 CG ASP A 17 2.063 3.833 0.187 1.00 0.00 C ATOM 233 OD1 ASP A 17 2.451 3.987 -0.991 1.00 0.00 O ATOM 234 OD2 ASP A 17 0.869 3.709 0.528 1.00 0.00 O ATOM 0 H ASP A 17 2.940 1.474 2.130 1.00 0.00 H new ATOM 0 HA ASP A 17 4.346 2.456 -0.072 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.621 3.474 2.229 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.578 4.707 1.431 1.00 0.00 H new ATOM 239 N GLN A 18 6.384 2.634 2.277 1.00 0.00 N ATOM 240 CA GLN A 18 7.527 3.349 2.869 1.00 0.00 C ATOM 241 C GLN A 18 8.555 3.806 1.819 1.00 0.00 C ATOM 242 O GLN A 18 8.909 3.067 0.907 1.00 0.00 O ATOM 243 CB GLN A 18 8.208 2.522 3.972 1.00 0.00 C ATOM 244 CG GLN A 18 9.153 3.331 4.875 1.00 0.00 C ATOM 245 CD GLN A 18 8.483 4.569 5.453 1.00 0.00 C ATOM 246 OE1 GLN A 18 8.713 5.681 4.994 1.00 0.00 O ATOM 247 NE2 GLN A 18 7.628 4.443 6.438 1.00 0.00 N ATOM 0 H GLN A 18 6.276 1.662 2.566 1.00 0.00 H new ATOM 0 HA GLN A 18 7.112 4.249 3.324 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.439 2.060 4.591 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.772 1.713 3.508 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.504 2.697 5.689 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.031 3.630 4.302 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.430 3.521 6.827 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.160 5.267 6.816 1.00 0.00 H new ATOM 256 N HIS A 19 9.127 5.003 2.013 1.00 0.00 N ATOM 257 CA HIS A 19 10.175 5.611 1.164 1.00 0.00 C ATOM 258 C HIS A 19 11.554 4.895 1.184 1.00 0.00 C ATOM 259 O HIS A 19 12.590 5.540 1.034 1.00 0.00 O ATOM 260 CB HIS A 19 10.286 7.122 1.470 1.00 0.00 C ATOM 261 CG HIS A 19 11.058 7.482 2.723 1.00 0.00 C ATOM 262 ND1 HIS A 19 10.639 7.325 4.029 1.00 0.00 N ATOM 263 CD2 HIS A 19 12.344 7.946 2.750 1.00 0.00 C ATOM 264 CE1 HIS A 19 11.663 7.668 4.837 1.00 0.00 C ATOM 265 NE2 HIS A 19 12.710 8.057 4.079 1.00 0.00 N ATOM 0 H HIS A 19 8.865 5.602 2.796 1.00 0.00 H new ATOM 0 HA HIS A 19 9.846 5.472 0.134 1.00 0.00 H new ATOM 0 HB2 HIS A 19 10.760 7.613 0.620 1.00 0.00 H new ATOM 0 HB3 HIS A 19 9.280 7.532 1.555 1.00 0.00 H new ATOM 0 HD1 HIS A 19 9.718 7.006 4.330 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.959 8.182 1.894 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.648 7.637 5.916 1.00 0.00 H new ATOM 274 N ALA A 20 11.582 3.584 1.413 1.00 0.00 N ATOM 275 CA ALA A 20 12.746 2.704 1.470 1.00 0.00 C ATOM 276 C ALA A 20 12.457 1.424 0.655 1.00 0.00 C ATOM 277 O ALA A 20 11.296 1.030 0.566 1.00 0.00 O ATOM 278 CB ALA A 20 13.011 2.375 2.947 1.00 0.00 C ATOM 0 H ALA A 20 10.718 3.067 1.577 1.00 0.00 H new ATOM 0 HA ALA A 20 13.627 3.182 1.041 1.00 0.00 H new ATOM 0 HB1 ALA A 20 13.877 1.717 3.024 1.00 0.00 H new ATOM 0 HB2 ALA A 20 13.206 3.296 3.496 1.00 0.00 H new ATOM 0 HB3 ALA A 20 12.139 1.877 3.371 1.00 0.00 H new ATOM 284 N PRO A 21 13.470 0.753 0.073 1.00 0.00 N ATOM 285 CA PRO A 21 13.238 -0.388 -0.820 1.00 0.00 C ATOM 286 C PRO A 21 12.730 -1.641 -0.093 1.00 0.00 C ATOM 287 O PRO A 21 12.047 -2.462 -0.697 1.00 0.00 O ATOM 288 CB PRO A 21 14.588 -0.645 -1.497 1.00 0.00 C ATOM 289 CG PRO A 21 15.598 -0.151 -0.462 1.00 0.00 C ATOM 290 CD PRO A 21 14.891 1.054 0.160 1.00 0.00 C ATOM 0 HA PRO A 21 12.448 -0.158 -1.534 1.00 0.00 H new ATOM 0 HB2 PRO A 21 14.729 -1.701 -1.725 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.677 -0.101 -2.438 1.00 0.00 H new ATOM 0 HG2 PRO A 21 15.821 -0.916 0.282 1.00 0.00 H new ATOM 0 HG3 PRO A 21 16.544 0.130 -0.924 1.00 0.00 H new ATOM 0 HD2 PRO A 21 15.199 1.200 1.195 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.132 1.972 -0.377 1.00 0.00 H new ATOM 298 N LEU A 22 13.055 -1.777 1.196 1.00 0.00 N ATOM 299 CA LEU A 22 12.539 -2.784 2.120 1.00 0.00 C ATOM 300 C LEU A 22 12.557 -2.243 3.556 1.00 0.00 C ATOM 301 O LEU A 22 13.052 -1.136 3.797 1.00 0.00 O ATOM 302 CB LEU A 22 13.298 -4.116 1.934 1.00 0.00 C ATOM 303 CG LEU A 22 14.808 -4.072 2.255 1.00 0.00 C ATOM 304 CD1 LEU A 22 15.116 -4.478 3.693 1.00 0.00 C ATOM 305 CD2 LEU A 22 15.574 -5.018 1.332 1.00 0.00 C ATOM 0 H LEU A 22 13.723 -1.151 1.645 1.00 0.00 H new ATOM 0 HA LEU A 22 11.495 -3.003 1.897 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.832 -4.871 2.567 1.00 0.00 H new ATOM 0 HB3 LEU A 22 13.173 -4.444 0.902 1.00 0.00 H new ATOM 0 HG LEU A 22 15.119 -3.038 2.107 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.192 -4.429 3.863 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.609 -3.800 4.379 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.768 -5.496 3.866 1.00 0.00 H new ATOM 0 HD21 LEU A 22 16.637 -4.977 1.570 1.00 0.00 H new ATOM 0 HD22 LEU A 22 15.210 -6.036 1.471 1.00 0.00 H new ATOM 0 HD23 LEU A 22 15.422 -4.717 0.295 1.00 0.00 H new