USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 160 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 Single : A 1 GLY N :NH3+ -91:sc= 0.0589 (180deg=-0.148) USER MOD Single : A 3 THR OG1 : rot -61:sc= 0.977 USER MOD Single : A 5 MET CE :methyl -168:sc= -0.019 (180deg=-0.205) USER MOD Single : A 10 SER OG : rot -72:sc= 0.95 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.0604 K(o=-0.06,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.279 18.569 23.100 1.00 0.00 N ATOM 2 CA GLY A 1 24.270 18.288 21.679 1.00 0.00 C ATOM 3 C GLY A 1 24.948 19.308 20.774 1.00 0.00 C ATOM 4 O GLY A 1 25.637 20.202 21.258 1.00 0.00 O ATOM 0 H3 GLY A 1 25.120 18.138 23.534 1.00 0.00 H new ATOM 0 HA2 GLY A 1 24.749 17.322 21.521 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.233 18.186 21.359 1.00 0.00 H new ATOM 8 N PRO A 2 24.897 19.178 19.446 1.00 0.00 N ATOM 9 CA PRO A 2 25.459 20.131 18.510 1.00 0.00 C ATOM 10 C PRO A 2 24.506 21.273 18.189 1.00 0.00 C ATOM 11 O PRO A 2 23.753 21.249 17.218 1.00 0.00 O ATOM 12 CB PRO A 2 25.826 19.297 17.285 1.00 0.00 C ATOM 13 CG PRO A 2 24.926 18.065 17.331 1.00 0.00 C ATOM 14 CD PRO A 2 24.485 17.954 18.787 1.00 0.00 C ATOM 0 HA PRO A 2 26.329 20.641 18.923 1.00 0.00 H new ATOM 0 HB2 PRO A 2 25.668 19.862 16.366 1.00 0.00 H new ATOM 0 HB3 PRO A 2 26.878 19.013 17.307 1.00 0.00 H new ATOM 0 HG2 PRO A 2 24.069 18.177 16.666 1.00 0.00 H new ATOM 0 HG3 PRO A 2 25.463 17.172 17.012 1.00 0.00 H new ATOM 0 HD2 PRO A 2 23.405 17.824 18.855 1.00 0.00 H new ATOM 0 HD3 PRO A 2 24.941 17.086 19.264 1.00 0.00 H new ATOM 22 N THR A 3 24.555 22.347 18.980 1.00 0.00 N ATOM 23 CA THR A 3 23.974 23.638 18.663 1.00 0.00 C ATOM 24 C THR A 3 24.883 24.799 19.041 1.00 0.00 C ATOM 25 O THR A 3 25.955 24.560 19.590 1.00 0.00 O ATOM 26 CB THR A 3 22.671 23.811 19.439 1.00 0.00 C ATOM 27 OG1 THR A 3 22.830 23.797 20.840 1.00 0.00 O ATOM 28 CG2 THR A 3 21.580 22.803 19.088 1.00 0.00 C ATOM 0 H THR A 3 25.018 22.333 19.889 1.00 0.00 H new ATOM 0 HA THR A 3 23.815 23.653 17.585 1.00 0.00 H new ATOM 0 HB THR A 3 22.353 24.802 19.116 1.00 0.00 H new ATOM 0 HG1 THR A 3 23.201 22.934 21.119 1.00 0.00 H new ATOM 0 HG21 THR A 3 20.693 23.004 19.688 1.00 0.00 H new ATOM 0 HG22 THR A 3 21.330 22.891 18.031 1.00 0.00 H new ATOM 0 HG23 THR A 3 21.937 21.794 19.294 1.00 0.00 H new ATOM 36 N PRO A 4 24.575 26.058 18.719 1.00 0.00 N ATOM 37 CA PRO A 4 25.298 27.213 19.209 1.00 0.00 C ATOM 38 C PRO A 4 24.812 27.718 20.560 1.00 0.00 C ATOM 39 O PRO A 4 25.441 28.557 21.203 1.00 0.00 O ATOM 40 CB PRO A 4 25.143 28.324 18.174 1.00 0.00 C ATOM 41 CG PRO A 4 23.734 28.059 17.649 1.00 0.00 C ATOM 42 CD PRO A 4 23.584 26.545 17.779 1.00 0.00 C ATOM 0 HA PRO A 4 26.337 26.917 19.354 1.00 0.00 H new ATOM 0 HB2 PRO A 4 25.235 29.315 18.619 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.893 28.258 17.386 1.00 0.00 H new ATOM 0 HG2 PRO A 4 22.982 28.589 18.234 1.00 0.00 H new ATOM 0 HG3 PRO A 4 23.623 28.386 16.615 1.00 0.00 H new ATOM 0 HD2 PRO A 4 22.581 26.293 18.123 1.00 0.00 H new ATOM 0 HD3 PRO A 4 23.717 26.067 16.808 1.00 0.00 H new ATOM 50 N MET A 5 23.700 27.145 21.027 1.00 0.00 N ATOM 51 CA MET A 5 23.086 27.475 22.297 1.00 0.00 C ATOM 52 C MET A 5 23.865 26.858 23.450 1.00 0.00 C ATOM 53 O MET A 5 23.691 25.694 23.805 1.00 0.00 O ATOM 54 CB MET A 5 21.649 26.969 22.376 1.00 0.00 C ATOM 55 CG MET A 5 20.779 27.921 21.560 1.00 0.00 C ATOM 56 SD MET A 5 19.038 27.433 21.629 1.00 0.00 S ATOM 57 CE MET A 5 19.005 25.795 20.857 1.00 0.00 C ATOM 0 H MET A 5 23.196 26.422 20.513 1.00 0.00 H new ATOM 0 HA MET A 5 23.093 28.562 22.373 1.00 0.00 H new ATOM 0 HB2 MET A 5 21.578 25.954 21.984 1.00 0.00 H new ATOM 0 HB3 MET A 5 21.312 26.935 23.412 1.00 0.00 H new ATOM 0 HG2 MET A 5 20.891 28.937 21.940 1.00 0.00 H new ATOM 0 HG3 MET A 5 21.117 27.929 20.524 1.00 0.00 H new ATOM 0 HE1 MET A 5 17.973 25.507 20.659 1.00 0.00 H new ATOM 0 HE2 MET A 5 19.560 25.823 19.919 1.00 0.00 H new ATOM 0 HE3 MET A 5 19.463 25.068 21.527 1.00 0.00 H new ATOM 67 N VAL A 6 24.681 27.672 24.125 1.00 0.00 N ATOM 68 CA VAL A 6 25.419 27.162 25.262 1.00 0.00 C ATOM 69 C VAL A 6 24.458 26.664 26.332 1.00 0.00 C ATOM 70 O VAL A 6 23.336 27.144 26.480 1.00 0.00 O ATOM 71 CB VAL A 6 26.410 28.187 25.806 1.00 0.00 C ATOM 72 CG1 VAL A 6 27.459 28.518 24.749 1.00 0.00 C ATOM 73 CG2 VAL A 6 25.787 29.486 26.310 1.00 0.00 C ATOM 0 H VAL A 6 24.839 28.656 23.906 1.00 0.00 H new ATOM 0 HA VAL A 6 26.017 26.314 24.928 1.00 0.00 H new ATOM 0 HB VAL A 6 26.858 27.707 26.676 1.00 0.00 H new ATOM 0 HG11 VAL A 6 28.160 29.250 25.149 1.00 0.00 H new ATOM 0 HG12 VAL A 6 27.998 27.611 24.475 1.00 0.00 H new ATOM 0 HG13 VAL A 6 26.969 28.929 23.866 1.00 0.00 H new ATOM 0 HG21 VAL A 6 26.572 30.148 26.676 1.00 0.00 H new ATOM 0 HG22 VAL A 6 25.252 29.973 25.495 1.00 0.00 H new ATOM 0 HG23 VAL A 6 25.092 29.266 27.120 1.00 0.00 H new ATOM 83 N GLY A 7 24.911 25.651 27.075 1.00 0.00 N ATOM 84 CA GLY A 7 24.157 25.007 28.132 1.00 0.00 C ATOM 85 C GLY A 7 24.711 23.617 28.410 1.00 0.00 C ATOM 86 O GLY A 7 25.919 23.467 28.242 1.00 0.00 O ATOM 0 H GLY A 7 25.841 25.251 26.947 1.00 0.00 H new ATOM 0 HA2 GLY A 7 24.201 25.611 29.038 1.00 0.00 H new ATOM 0 HA3 GLY A 7 23.107 24.936 27.847 1.00 0.00 H new ATOM 90 N LEU A 8 23.870 22.673 28.840 1.00 0.00 N ATOM 91 CA LEU A 8 24.098 21.244 28.782 1.00 0.00 C ATOM 92 C LEU A 8 23.316 20.555 27.673 1.00 0.00 C ATOM 93 O LEU A 8 22.461 21.163 27.031 1.00 0.00 O ATOM 94 CB LEU A 8 23.740 20.668 30.150 1.00 0.00 C ATOM 95 CG LEU A 8 24.666 21.013 31.313 1.00 0.00 C ATOM 96 CD1 LEU A 8 24.015 20.712 32.659 1.00 0.00 C ATOM 97 CD2 LEU A 8 25.984 20.250 31.217 1.00 0.00 C ATOM 0 H LEU A 8 22.969 22.906 29.257 1.00 0.00 H new ATOM 0 HA LEU A 8 25.146 21.063 28.542 1.00 0.00 H new ATOM 0 HB2 LEU A 8 22.735 21.004 30.406 1.00 0.00 H new ATOM 0 HB3 LEU A 8 23.700 19.582 30.060 1.00 0.00 H new ATOM 0 HG LEU A 8 24.863 22.083 31.246 1.00 0.00 H new ATOM 0 HD11 LEU A 8 24.705 20.971 33.463 1.00 0.00 H new ATOM 0 HD12 LEU A 8 23.102 21.299 32.761 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.772 19.651 32.717 1.00 0.00 H new ATOM 0 HD21 LEU A 8 26.622 20.518 32.060 1.00 0.00 H new ATOM 0 HD22 LEU A 8 25.786 19.178 31.238 1.00 0.00 H new ATOM 0 HD23 LEU A 8 26.487 20.508 30.285 1.00 0.00 H new ATOM 109 N ASP A 9 23.568 19.268 27.431 1.00 0.00 N ATOM 110 CA ASP A 9 22.987 18.457 26.380 1.00 0.00 C ATOM 111 C ASP A 9 22.288 17.235 26.959 1.00 0.00 C ATOM 112 O ASP A 9 22.542 16.849 28.097 1.00 0.00 O ATOM 113 CB ASP A 9 24.203 18.067 25.544 1.00 0.00 C ATOM 114 CG ASP A 9 23.917 17.742 24.085 1.00 0.00 C ATOM 115 OD1 ASP A 9 23.454 16.600 23.881 1.00 0.00 O ATOM 0 H ASP A 9 24.225 18.739 28.004 1.00 0.00 H new ATOM 0 HA ASP A 9 22.221 18.974 25.802 1.00 0.00 H new ATOM 0 HB2 ASP A 9 24.925 18.883 25.582 1.00 0.00 H new ATOM 0 HB3 ASP A 9 24.677 17.200 26.005 1.00 0.00 H new ATOM 120 N SER A 10 21.507 16.571 26.103 1.00 0.00 N ATOM 121 CA SER A 10 21.062 15.236 26.447 1.00 0.00 C ATOM 122 C SER A 10 22.166 14.204 26.633 1.00 0.00 C ATOM 123 O SER A 10 21.973 13.270 27.408 1.00 0.00 O ATOM 124 CB SER A 10 20.079 14.668 25.427 1.00 0.00 C ATOM 125 OG SER A 10 20.393 14.888 24.070 1.00 0.00 O ATOM 0 H SER A 10 21.184 16.926 25.203 1.00 0.00 H new ATOM 0 HA SER A 10 20.583 15.394 27.413 1.00 0.00 H new ATOM 0 HB2 SER A 10 19.999 13.593 25.590 1.00 0.00 H new ATOM 0 HB3 SER A 10 19.096 15.095 25.625 1.00 0.00 H new ATOM 0 HG SER A 10 20.247 15.832 23.849 1.00 0.00 H new ATOM 131 N VAL A 11 23.282 14.318 25.909 1.00 0.00 N ATOM 132 CA VAL A 11 24.436 13.442 25.921 1.00 0.00 C ATOM 133 C VAL A 11 25.639 14.224 26.427 1.00 0.00 C ATOM 134 O VAL A 11 26.041 14.005 27.567 1.00 0.00 O ATOM 135 CB VAL A 11 24.736 12.786 24.576 1.00 0.00 C ATOM 136 CG1 VAL A 11 25.906 11.806 24.612 1.00 0.00 C ATOM 137 CG2 VAL A 11 23.536 12.030 24.013 1.00 0.00 C ATOM 0 H VAL A 11 23.403 15.088 25.251 1.00 0.00 H new ATOM 0 HA VAL A 11 24.206 12.613 26.591 1.00 0.00 H new ATOM 0 HB VAL A 11 24.994 13.630 23.937 1.00 0.00 H new ATOM 0 HG11 VAL A 11 26.056 11.382 23.619 1.00 0.00 H new ATOM 0 HG12 VAL A 11 26.810 12.330 24.923 1.00 0.00 H new ATOM 0 HG13 VAL A 11 25.689 11.006 25.319 1.00 0.00 H new ATOM 0 HG21 VAL A 11 23.804 11.583 23.056 1.00 0.00 H new ATOM 0 HG22 VAL A 11 23.241 11.246 24.710 1.00 0.00 H new ATOM 0 HG23 VAL A 11 22.705 12.721 23.871 1.00 0.00 H new ATOM 147 N SER A 12 26.150 15.163 25.627 1.00 0.00 N ATOM 148 CA SER A 12 27.425 15.798 25.888 1.00 0.00 C ATOM 149 C SER A 12 27.681 17.119 25.175 1.00 0.00 C ATOM 150 O SER A 12 27.055 17.446 24.168 1.00 0.00 O ATOM 151 CB SER A 12 28.545 14.831 25.513 1.00 0.00 C ATOM 152 OG SER A 12 28.593 14.686 24.112 1.00 0.00 O ATOM 0 H SER A 12 25.685 15.498 24.783 1.00 0.00 H new ATOM 0 HA SER A 12 27.400 16.041 26.950 1.00 0.00 H new ATOM 0 HB2 SER A 12 29.500 15.203 25.883 1.00 0.00 H new ATOM 0 HB3 SER A 12 28.376 13.862 25.984 1.00 0.00 H new ATOM 0 HG SER A 12 29.313 14.066 23.872 1.00 0.00 H new ATOM 158 N GLY A 13 28.676 17.861 25.666 1.00 0.00 N ATOM 159 CA GLY A 13 29.183 19.087 25.081 1.00 0.00 C ATOM 160 C GLY A 13 28.700 20.385 25.709 1.00 0.00 C ATOM 161 O GLY A 13 27.910 20.380 26.652 1.00 0.00 O ATOM 0 H GLY A 13 29.168 17.605 26.522 1.00 0.00 H new ATOM 0 HA2 GLY A 13 30.272 19.066 25.134 1.00 0.00 H new ATOM 0 HA3 GLY A 13 28.915 19.098 24.025 1.00 0.00 H new ATOM 165 N GLN A 14 29.261 21.485 25.199 1.00 0.00 N ATOM 166 CA GLN A 14 29.134 22.859 25.637 1.00 0.00 C ATOM 167 C GLN A 14 27.782 23.504 25.367 1.00 0.00 C ATOM 168 O GLN A 14 27.521 24.584 25.892 1.00 0.00 O ATOM 169 CB GLN A 14 30.170 23.719 24.917 1.00 0.00 C ATOM 170 CG GLN A 14 31.627 23.383 25.222 1.00 0.00 C ATOM 171 CD GLN A 14 32.536 24.116 24.245 1.00 0.00 C ATOM 172 OE1 GLN A 14 32.463 25.329 24.063 1.00 0.00 O ATOM 173 NE2 GLN A 14 33.361 23.395 23.482 1.00 0.00 N ATOM 0 H GLN A 14 29.875 21.417 24.388 1.00 0.00 H new ATOM 0 HA GLN A 14 29.273 22.816 26.717 1.00 0.00 H new ATOM 0 HB2 GLN A 14 30.011 23.626 23.843 1.00 0.00 H new ATOM 0 HB3 GLN A 14 29.994 24.763 25.176 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.870 23.669 26.245 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.786 22.307 25.146 1.00 0.00 H new ATOM 0 HE21 GLN A 14 33.433 22.387 23.620 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.919 23.852 22.761 1.00 0.00 H new ATOM 182 N TYR A 15 26.904 22.820 24.630 1.00 0.00 N ATOM 183 CA TYR A 15 25.689 23.312 24.013 1.00 0.00 C ATOM 184 C TYR A 15 24.523 22.335 24.072 1.00 0.00 C ATOM 185 O TYR A 15 24.634 21.126 24.264 1.00 0.00 O ATOM 186 CB TYR A 15 25.999 23.607 22.547 1.00 0.00 C ATOM 187 CG TYR A 15 27.258 24.366 22.201 1.00 0.00 C ATOM 188 CD1 TYR A 15 27.311 25.761 22.312 1.00 0.00 C ATOM 189 CD2 TYR A 15 28.379 23.633 21.796 1.00 0.00 C ATOM 190 CE1 TYR A 15 28.452 26.473 21.923 1.00 0.00 C ATOM 191 CE2 TYR A 15 29.533 24.345 21.444 1.00 0.00 C ATOM 192 CZ TYR A 15 29.593 25.750 21.521 1.00 0.00 C ATOM 193 OH TYR A 15 30.701 26.379 21.034 1.00 0.00 O ATOM 0 H TYR A 15 27.044 21.828 24.439 1.00 0.00 H new ATOM 0 HA TYR A 15 25.379 24.197 24.569 1.00 0.00 H new ATOM 0 HB2 TYR A 15 26.035 22.653 22.020 1.00 0.00 H new ATOM 0 HB3 TYR A 15 25.156 24.165 22.139 1.00 0.00 H new ATOM 0 HD1 TYR A 15 26.458 26.296 22.704 1.00 0.00 H new ATOM 0 HD2 TYR A 15 28.355 22.554 21.756 1.00 0.00 H new ATOM 0 HE1 TYR A 15 28.458 27.553 21.931 1.00 0.00 H new ATOM 0 HE2 TYR A 15 30.402 23.801 21.104 1.00 0.00 H new ATOM 0 HH TYR A 15 31.384 25.713 20.811 1.00 0.00 H new ATOM 203 N TRP A 16 23.321 22.856 23.815 1.00 0.00 N ATOM 204 CA TRP A 16 22.085 22.115 23.665 1.00 0.00 C ATOM 205 C TRP A 16 22.118 21.136 22.501 1.00 0.00 C ATOM 206 O TRP A 16 22.986 21.245 21.638 1.00 0.00 O ATOM 207 CB TRP A 16 20.994 23.172 23.525 1.00 0.00 C ATOM 208 CG TRP A 16 20.563 24.083 24.630 1.00 0.00 C ATOM 209 CD1 TRP A 16 21.345 24.732 25.521 1.00 0.00 C ATOM 210 CD2 TRP A 16 19.184 24.424 24.962 1.00 0.00 C ATOM 211 NE1 TRP A 16 20.565 25.411 26.437 1.00 0.00 N ATOM 212 CE2 TRP A 16 19.234 25.270 26.100 1.00 0.00 C ATOM 213 CE3 TRP A 16 17.931 24.125 24.403 1.00 0.00 C ATOM 214 CZ2 TRP A 16 18.051 25.746 26.676 1.00 0.00 C ATOM 215 CZ3 TRP A 16 16.742 24.651 24.920 1.00 0.00 C ATOM 216 CH2 TRP A 16 16.822 25.381 26.111 1.00 0.00 C ATOM 0 H TRP A 16 23.186 23.861 23.701 1.00 0.00 H new ATOM 0 HA TRP A 16 21.902 21.473 24.527 1.00 0.00 H new ATOM 0 HB2 TRP A 16 21.300 23.817 22.701 1.00 0.00 H new ATOM 0 HB3 TRP A 16 20.098 22.643 23.200 1.00 0.00 H new ATOM 0 HD1 TRP A 16 22.425 24.721 25.517 1.00 0.00 H new ATOM 0 HE1 TRP A 16 20.918 25.935 27.238 1.00 0.00 H new ATOM 0 HE3 TRP A 16 17.884 23.468 23.547 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 18.085 26.387 27.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 15.798 24.499 24.418 1.00 0.00 H new ATOM 0 HH2 TRP A 16 15.909 25.672 26.610 1.00 0.00 H new ATOM 227 N ASP A 17 21.172 20.194 22.465 1.00 0.00 N ATOM 228 CA ASP A 17 20.829 19.376 21.319 1.00 0.00 C ATOM 229 C ASP A 17 19.686 19.953 20.496 1.00 0.00 C ATOM 230 O ASP A 17 19.117 20.994 20.820 1.00 0.00 O ATOM 231 CB ASP A 17 20.574 17.944 21.779 1.00 0.00 C ATOM 232 CG ASP A 17 19.385 17.730 22.705 1.00 0.00 C ATOM 233 OD1 ASP A 17 18.258 17.924 22.202 1.00 0.00 O ATOM 234 OD2 ASP A 17 19.546 17.431 23.909 1.00 0.00 O1- ATOM 0 H ASP A 17 20.600 19.977 23.281 1.00 0.00 H new ATOM 0 HA ASP A 17 21.676 19.370 20.633 1.00 0.00 H new ATOM 0 HB2 ASP A 17 20.435 17.321 20.895 1.00 0.00 H new ATOM 0 HB3 ASP A 17 21.470 17.583 22.285 1.00 0.00 H new ATOM 239 N GLN A 18 19.374 19.271 19.391 1.00 0.00 N ATOM 240 CA GLN A 18 18.163 19.443 18.611 1.00 0.00 C ATOM 241 C GLN A 18 17.457 18.110 18.409 1.00 0.00 C ATOM 242 O GLN A 18 16.788 17.865 17.408 1.00 0.00 O ATOM 243 CB GLN A 18 18.566 20.134 17.311 1.00 0.00 C ATOM 244 CG GLN A 18 17.436 20.707 16.461 1.00 0.00 C ATOM 245 CD GLN A 18 17.745 22.046 15.808 1.00 0.00 C ATOM 246 OE1 GLN A 18 18.699 22.209 15.050 1.00 0.00 O ATOM 247 NE2 GLN A 18 16.928 23.088 15.979 1.00 0.00 N ATOM 0 H GLN A 18 19.990 18.555 19.006 1.00 0.00 H new ATOM 0 HA GLN A 18 17.432 20.067 19.125 1.00 0.00 H new ATOM 0 HB2 GLN A 18 19.253 20.944 17.555 1.00 0.00 H new ATOM 0 HB3 GLN A 18 19.120 19.419 16.703 1.00 0.00 H new ATOM 0 HG2 GLN A 18 17.186 19.988 15.681 1.00 0.00 H new ATOM 0 HG3 GLN A 18 16.551 20.819 17.087 1.00 0.00 H new ATOM 0 HE21 GLN A 18 16.121 23.007 16.597 1.00 0.00 H new ATOM 0 HE22 GLN A 18 17.111 23.965 15.491 1.00 0.00 H new ATOM 256 N HIS A 19 17.725 17.164 19.311 1.00 0.00 N ATOM 257 CA HIS A 19 17.075 15.870 19.354 1.00 0.00 C ATOM 258 C HIS A 19 15.578 15.994 19.601 1.00 0.00 C ATOM 259 O HIS A 19 15.157 16.895 20.323 1.00 0.00 O ATOM 260 CB HIS A 19 17.754 15.033 20.435 1.00 0.00 C ATOM 261 CG HIS A 19 17.231 13.628 20.561 1.00 0.00 C ATOM 262 ND1 HIS A 19 15.999 13.233 21.080 1.00 0.00 N ATOM 263 CD2 HIS A 19 17.851 12.512 20.062 1.00 0.00 C ATOM 264 CE1 HIS A 19 15.926 11.905 20.964 1.00 0.00 C ATOM 265 NE2 HIS A 19 16.988 11.456 20.278 1.00 0.00 N ATOM 0 H HIS A 19 18.420 17.288 20.047 1.00 0.00 H new ATOM 0 HA HIS A 19 17.178 15.379 18.386 1.00 0.00 H new ATOM 0 HB2 HIS A 19 18.823 14.991 20.226 1.00 0.00 H new ATOM 0 HB3 HIS A 19 17.636 15.538 21.394 1.00 0.00 H new ATOM 0 HD2 HIS A 19 18.823 12.467 19.593 1.00 0.00 H new ATOM 0 HE1 HIS A 19 15.134 11.287 21.361 1.00 0.00 H new ATOM 0 HE2 HIS A 19 17.134 10.495 19.968 1.00 0.00 H new ATOM 273 N ALA A 20 14.849 15.122 18.902 1.00 0.00 N ATOM 274 CA ALA A 20 13.403 15.078 18.821 1.00 0.00 C ATOM 275 C ALA A 20 12.728 16.437 18.943 1.00 0.00 C ATOM 276 O ALA A 20 12.030 16.630 19.935 1.00 0.00 O ATOM 277 CB ALA A 20 12.814 14.043 19.777 1.00 0.00 C ATOM 0 H ALA A 20 15.287 14.387 18.347 1.00 0.00 H new ATOM 0 HA ALA A 20 13.178 14.751 17.806 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.728 14.041 19.686 1.00 0.00 H new ATOM 0 HB2 ALA A 20 13.201 13.055 19.527 1.00 0.00 H new ATOM 0 HB3 ALA A 20 13.092 14.293 20.801 1.00 0.00 H new ATOM 283 N PRO A 21 12.945 17.341 17.984 1.00 0.00 N ATOM 284 CA PRO A 21 12.676 18.753 18.167 1.00 0.00 C ATOM 285 C PRO A 21 11.196 19.105 18.170 1.00 0.00 C ATOM 286 O PRO A 21 10.369 18.306 17.737 1.00 0.00 O ATOM 287 CB PRO A 21 13.510 19.509 17.136 1.00 0.00 C ATOM 288 CG PRO A 21 13.718 18.485 16.024 1.00 0.00 C ATOM 289 CD PRO A 21 13.607 17.128 16.713 1.00 0.00 C ATOM 0 HA PRO A 21 12.977 19.063 19.168 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.991 20.396 16.773 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.459 19.844 17.555 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.967 18.593 15.242 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.692 18.609 15.550 1.00 0.00 H new ATOM 0 HD2 PRO A 21 13.040 16.430 16.097 1.00 0.00 H new ATOM 0 HD3 PRO A 21 14.595 16.692 16.863 1.00 0.00 H new ATOM 297 N LEU A 22 10.906 20.371 18.481 1.00 0.00 N ATOM 298 CA LEU A 22 9.621 21.032 18.590 1.00 0.00 C ATOM 299 C LEU A 22 9.636 22.479 18.119 1.00 0.00 C ATOM 300 O LEU A 22 10.702 23.024 17.840 1.00 0.00 O ATOM 301 CB LEU A 22 9.073 20.941 20.012 1.00 0.00 C ATOM 302 CG LEU A 22 10.032 21.430 21.093 1.00 0.00 C ATOM 303 CD1 LEU A 22 9.282 22.225 22.158 1.00 0.00 C ATOM 304 CD2 LEU A 22 10.823 20.349 21.823 1.00 0.00 C ATOM 0 H LEU A 22 11.661 21.026 18.684 1.00 0.00 H new ATOM 0 HA LEU A 22 8.956 20.494 17.914 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.153 21.522 20.071 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.809 19.904 20.220 1.00 0.00 H new ATOM 0 HG LEU A 22 10.748 22.035 20.536 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.984 22.565 22.920 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.801 23.088 21.697 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.525 21.591 22.619 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.471 20.812 22.567 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.133 19.665 22.317 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.431 19.797 21.107 1.00 0.00 H new ATOM 316 N ALA A 23 8.450 23.079 17.997 1.00 0.00 N ATOM 317 CA ALA A 23 8.195 24.368 17.385 1.00 0.00 C ATOM 318 C ALA A 23 7.306 25.253 18.246 1.00 0.00 C ATOM 319 O ALA A 23 6.473 26.003 17.740 1.00 0.00 O ATOM 320 CB ALA A 23 7.696 24.182 15.954 1.00 0.00 C ATOM 0 H ALA A 23 7.596 22.645 18.347 1.00 0.00 H new ATOM 0 HA ALA A 23 9.135 24.917 17.320 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.508 25.157 15.505 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.450 23.653 15.371 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.773 23.602 15.963 1.00 0.00 H new ATOM 326 N ASP A 24 7.549 25.156 19.555 1.00 0.00 N ATOM 327 CA ASP A 24 6.888 25.923 20.592 1.00 0.00 C ATOM 328 C ASP A 24 7.089 27.432 20.538 1.00 0.00 C ATOM 329 O ASP A 24 6.085 28.175 20.493 1.00 0.00 O ATOM 330 CB ASP A 24 7.139 25.329 21.974 1.00 0.00 C ATOM 331 CG ASP A 24 6.299 26.013 23.043 1.00 0.00 C ATOM 332 OD1 ASP A 24 5.064 26.134 22.890 1.00 0.00 O1- ATOM 333 OD2 ASP A 24 6.895 26.480 24.038 1.00 0.00 O ATOM 334 OXT ASP A 24 8.240 27.888 20.709 1.00 0.00 O ATOM 0 H ASP A 24 8.244 24.510 19.929 1.00 0.00 H new ATOM 0 HA ASP A 24 5.825 25.821 20.373 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.911 24.263 21.959 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.195 25.425 22.225 1.00 0.00 H new TER 339 ASP A 24