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= 0.333 X(o=0.79,f=0.98) USER MOD Set 1.2: A 19 HIS : no HE2:sc= 0.454 K(o=0.79,f=-5.9!) USER MOD Single : A 1 GLY N :NH3+ 176:sc= 0.186 (180deg=0.169) USER MOD Single : A 3 THR OG1 : rot 19:sc= 0.553 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 79:sc= 1.23 USER MOD Single : A 12 SER OG : rot -53:sc= 0.699 USER MOD Single : A 14 GLN :FLIP amide:sc= -0.0378 F(o=-1,f=-0.038) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.897 1.127 0.265 1.00 0.00 N ATOM 2 CA GLY A 1 1.142 1.119 -1.200 1.00 0.00 C ATOM 3 C GLY A 1 1.962 -0.001 -1.885 1.00 0.00 C ATOM 4 O GLY A 1 1.936 -1.156 -1.467 1.00 0.00 O ATOM 0 H3 GLY A 1 0.387 1.995 0.527 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.165 1.134 -1.683 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.632 2.062 -1.443 1.00 0.00 H new ATOM 8 N PRO A 2 2.537 0.251 -3.083 1.00 0.00 N ATOM 9 CA PRO A 2 3.169 -0.784 -3.914 1.00 0.00 C ATOM 10 C PRO A 2 4.620 -1.121 -3.509 1.00 0.00 C ATOM 11 O PRO A 2 5.571 -0.480 -3.952 1.00 0.00 O ATOM 12 CB PRO A 2 3.069 -0.253 -5.346 1.00 0.00 C ATOM 13 CG PRO A 2 3.162 1.261 -5.164 1.00 0.00 C ATOM 14 CD PRO A 2 2.451 1.505 -3.829 1.00 0.00 C ATOM 0 HA PRO A 2 2.659 -1.739 -3.790 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.875 -0.633 -5.974 1.00 0.00 H new ATOM 0 HB3 PRO A 2 2.131 -0.545 -5.819 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.198 1.599 -5.135 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.676 1.794 -5.981 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.925 2.318 -3.279 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.412 1.792 -3.989 1.00 0.00 H new ATOM 22 N THR A 3 4.808 -2.166 -2.702 1.00 0.00 N ATOM 23 CA THR A 3 6.095 -2.785 -2.309 1.00 0.00 C ATOM 24 C THR A 3 5.854 -4.298 -2.053 1.00 0.00 C ATOM 25 O THR A 3 4.717 -4.754 -2.174 1.00 0.00 O ATOM 26 CB THR A 3 6.633 -1.981 -1.097 1.00 0.00 C ATOM 27 OG1 THR A 3 7.176 -0.778 -1.587 1.00 0.00 O ATOM 28 CG2 THR A 3 7.732 -2.544 -0.188 1.00 0.00 C ATOM 0 H THR A 3 4.016 -2.643 -2.271 1.00 0.00 H new ATOM 0 HA THR A 3 6.863 -2.742 -3.081 1.00 0.00 H new ATOM 0 HB THR A 3 5.745 -1.944 -0.466 1.00 0.00 H new ATOM 0 HG1 THR A 3 6.828 -0.604 -2.487 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.960 -1.823 0.597 1.00 0.00 H new ATOM 0 HG22 THR A 3 7.389 -3.475 0.264 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.629 -2.735 -0.777 1.00 0.00 H new ATOM 36 N PRO A 4 6.877 -5.139 -1.804 1.00 0.00 N ATOM 37 CA PRO A 4 6.709 -6.532 -1.342 1.00 0.00 C ATOM 38 C PRO A 4 6.400 -6.753 0.163 1.00 0.00 C ATOM 39 O PRO A 4 6.515 -7.888 0.618 1.00 0.00 O ATOM 40 CB PRO A 4 8.023 -7.232 -1.744 1.00 0.00 C ATOM 41 CG PRO A 4 9.047 -6.103 -1.777 1.00 0.00 C ATOM 42 CD PRO A 4 8.211 -4.980 -2.372 1.00 0.00 C ATOM 0 HA PRO A 4 5.810 -6.938 -1.806 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.301 -8.002 -1.025 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.935 -7.719 -2.715 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.423 -5.857 -0.784 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.912 -6.347 -2.394 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.630 -4.005 -2.122 1.00 0.00 H new ATOM 0 HD3 PRO A 4 8.184 -5.046 -3.460 1.00 0.00 H new ATOM 50 N MET A 5 6.054 -5.734 0.964 1.00 0.00 N ATOM 51 CA MET A 5 6.022 -5.821 2.445 1.00 0.00 C ATOM 52 C MET A 5 4.604 -5.584 3.014 1.00 0.00 C ATOM 53 O MET A 5 3.663 -5.425 2.254 1.00 0.00 O ATOM 54 CB MET A 5 7.109 -4.882 3.013 1.00 0.00 C ATOM 55 CG MET A 5 7.644 -5.282 4.395 1.00 0.00 C ATOM 56 SD MET A 5 8.297 -6.970 4.525 1.00 0.00 S ATOM 57 CE MET A 5 9.848 -6.852 3.580 1.00 0.00 C ATOM 0 H MET A 5 5.785 -4.817 0.607 1.00 0.00 H new ATOM 0 HA MET A 5 6.259 -6.834 2.769 1.00 0.00 H new ATOM 0 HB2 MET A 5 7.943 -4.848 2.312 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.702 -3.873 3.074 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.433 -4.584 4.675 1.00 0.00 H new ATOM 0 HG3 MET A 5 6.841 -5.165 5.123 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.349 -7.820 3.580 1.00 0.00 H new ATOM 0 HE2 MET A 5 9.627 -6.558 2.554 1.00 0.00 H new ATOM 0 HE3 MET A 5 10.498 -6.107 4.039 1.00 0.00 H new ATOM 67 N VAL A 6 4.369 -5.584 4.333 1.00 0.00 N ATOM 68 CA VAL A 6 2.997 -5.464 4.883 1.00 0.00 C ATOM 69 C VAL A 6 2.870 -4.409 5.981 1.00 0.00 C ATOM 70 O VAL A 6 3.719 -4.286 6.859 1.00 0.00 O ATOM 71 CB VAL A 6 2.450 -6.842 5.297 1.00 0.00 C ATOM 72 CG1 VAL A 6 3.141 -7.440 6.528 1.00 0.00 C ATOM 73 CG2 VAL A 6 0.933 -6.782 5.527 1.00 0.00 C ATOM 0 H VAL A 6 5.100 -5.665 5.040 1.00 0.00 H new ATOM 0 HA VAL A 6 2.362 -5.091 4.079 1.00 0.00 H new ATOM 0 HB VAL A 6 2.672 -7.507 4.462 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.701 -8.410 6.757 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.205 -7.563 6.324 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.010 -6.772 7.379 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.570 -7.768 5.819 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.713 -6.066 6.318 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.438 -6.470 4.607 1.00 0.00 H new ATOM 83 N GLY A 7 1.793 -3.624 5.914 1.00 0.00 N ATOM 84 CA GLY A 7 1.541 -2.452 6.757 1.00 0.00 C ATOM 85 C GLY A 7 1.606 -1.137 5.972 1.00 0.00 C ATOM 86 O GLY A 7 1.605 -1.121 4.743 1.00 0.00 O ATOM 0 H GLY A 7 1.042 -3.793 5.245 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.559 -2.546 7.220 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.273 -2.426 7.564 1.00 0.00 H new ATOM 90 N LEU A 8 1.656 -0.023 6.708 1.00 0.00 N ATOM 91 CA LEU A 8 1.811 1.359 6.232 1.00 0.00 C ATOM 92 C LEU A 8 0.645 1.898 5.385 1.00 0.00 C ATOM 93 O LEU A 8 0.000 2.839 5.842 1.00 0.00 O ATOM 94 CB LEU A 8 3.188 1.538 5.546 1.00 0.00 C ATOM 95 CG LEU A 8 3.899 2.891 5.756 1.00 0.00 C ATOM 96 CD1 LEU A 8 3.025 4.121 5.511 1.00 0.00 C ATOM 97 CD2 LEU A 8 4.490 2.974 7.166 1.00 0.00 C ATOM 0 H LEU A 8 1.584 -0.064 7.725 1.00 0.00 H new ATOM 0 HA LEU A 8 1.777 1.989 7.121 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.850 0.748 5.901 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.056 1.386 4.475 1.00 0.00 H new ATOM 0 HG LEU A 8 4.683 2.913 4.999 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.611 5.024 5.683 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.665 4.113 4.482 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.175 4.105 6.193 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.988 3.935 7.296 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.692 2.876 7.902 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.212 2.170 7.306 1.00 0.00 H new ATOM 109 N ASP A 9 0.397 1.343 4.185 1.00 0.00 N ATOM 110 CA ASP A 9 -0.330 1.986 3.068 1.00 0.00 C ATOM 111 C ASP A 9 -1.489 2.890 3.517 1.00 0.00 C ATOM 112 O ASP A 9 -1.501 4.082 3.228 1.00 0.00 O ATOM 113 CB ASP A 9 -0.874 0.972 2.037 1.00 0.00 C ATOM 114 CG ASP A 9 0.068 0.363 0.977 1.00 0.00 C ATOM 115 OD1 ASP A 9 0.080 -0.884 0.919 1.00 0.00 O ATOM 0 H ASP A 9 0.708 0.399 3.955 1.00 0.00 H new ATOM 0 HA ASP A 9 0.431 2.608 2.598 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.310 0.144 2.596 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.689 1.460 1.503 1.00 0.00 H new ATOM 120 N SER A 10 -2.477 2.324 4.222 1.00 0.00 N ATOM 121 CA SER A 10 -3.686 2.980 4.772 1.00 0.00 C ATOM 122 C SER A 10 -4.618 3.665 3.753 1.00 0.00 C ATOM 123 O SER A 10 -5.787 3.892 4.055 1.00 0.00 O ATOM 124 CB SER A 10 -3.306 4.001 5.855 1.00 0.00 C ATOM 125 OG SER A 10 -2.500 3.399 6.850 1.00 0.00 O ATOM 0 H SER A 10 -2.458 1.328 4.442 1.00 0.00 H new ATOM 0 HA SER A 10 -4.259 2.148 5.181 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.771 4.836 5.403 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.209 4.409 6.309 1.00 0.00 H new ATOM 0 HG SER A 10 -1.580 3.320 6.522 1.00 0.00 H new ATOM 131 N VAL A 11 -4.126 3.967 2.549 1.00 0.00 N ATOM 132 CA VAL A 11 -4.791 4.710 1.474 1.00 0.00 C ATOM 133 C VAL A 11 -4.527 4.004 0.147 1.00 0.00 C ATOM 134 O VAL A 11 -5.461 3.501 -0.467 1.00 0.00 O ATOM 135 CB VAL A 11 -4.315 6.177 1.422 1.00 0.00 C ATOM 136 CG1 VAL A 11 -5.201 6.981 0.466 1.00 0.00 C ATOM 137 CG2 VAL A 11 -4.354 6.865 2.794 1.00 0.00 C ATOM 0 H VAL A 11 -3.185 3.678 2.280 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.863 4.731 1.669 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.281 6.152 1.078 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.858 8.015 0.435 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.143 6.550 -0.533 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.233 6.951 0.815 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.008 7.894 2.695 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.375 6.860 3.174 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.706 6.330 3.488 1.00 0.00 H new ATOM 147 N SER A 12 -3.260 3.866 -0.262 1.00 0.00 N ATOM 148 CA SER A 12 -2.865 3.072 -1.439 1.00 0.00 C ATOM 149 C SER A 12 -2.881 1.545 -1.177 1.00 0.00 C ATOM 150 O SER A 12 -2.111 0.808 -1.786 1.00 0.00 O ATOM 151 CB SER A 12 -1.502 3.552 -1.967 1.00 0.00 C ATOM 152 OG SER A 12 -1.272 2.940 -3.219 1.00 0.00 O ATOM 0 H SER A 12 -2.472 4.304 0.216 1.00 0.00 H new ATOM 0 HA SER A 12 -3.616 3.239 -2.211 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.494 4.637 -2.068 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.710 3.291 -1.265 1.00 0.00 H new ATOM 0 HG SER A 12 -1.373 1.969 -3.132 1.00 0.00 H new ATOM 158 N GLY A 13 -3.725 1.078 -0.247 1.00 0.00 N ATOM 159 CA GLY A 13 -3.843 -0.282 0.308 1.00 0.00 C ATOM 160 C GLY A 13 -3.435 -1.441 -0.602 1.00 0.00 C ATOM 161 O GLY A 13 -4.269 -1.936 -1.358 1.00 0.00 O ATOM 0 H GLY A 13 -4.410 1.702 0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.237 -0.332 1.213 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.879 -0.436 0.609 1.00 0.00 H new ATOM 165 N GLN A 14 -2.178 -1.882 -0.510 1.00 0.00 N ATOM 166 CA GLN A 14 -1.636 -2.986 -1.298 1.00 0.00 C ATOM 167 C GLN A 14 -0.624 -3.780 -0.441 1.00 0.00 C ATOM 168 O GLN A 14 -1.054 -4.695 0.256 1.00 0.00 O ATOM 169 CB GLN A 14 -1.134 -2.415 -2.648 1.00 0.00 C ATOM 170 CG GLN A 14 -1.125 -3.386 -3.842 1.00 0.00 C ATOM 171 CD GLN A 14 0.018 -4.393 -3.879 1.00 0.00 C ATOM 172 OE1 GLN A 14 1.230 -4.010 -3.535 1.00 0.00 O flip ATOM 173 NE2 GLN A 14 -0.151 -5.528 -4.289 1.00 0.00 N flip ATOM 0 H GLN A 14 -1.496 -1.471 0.128 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.380 -3.734 -1.571 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.756 -1.559 -2.909 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.120 -2.041 -2.505 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.066 -3.935 -3.844 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.096 -2.800 -4.761 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.084 -5.839 -4.559 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.641 -6.167 -4.362 1.00 0.00 H new ATOM 182 N TYR A 15 0.664 -3.412 -0.433 1.00 0.00 N ATOM 183 CA TYR A 15 1.766 -4.042 0.314 1.00 0.00 C ATOM 184 C TYR A 15 2.954 -3.066 0.591 1.00 0.00 C ATOM 185 O TYR A 15 4.092 -3.361 0.226 1.00 0.00 O ATOM 186 CB TYR A 15 2.198 -5.339 -0.420 1.00 0.00 C ATOM 187 CG TYR A 15 1.281 -6.542 -0.252 1.00 0.00 C ATOM 188 CD1 TYR A 15 1.047 -7.096 1.024 1.00 0.00 C ATOM 189 CD2 TYR A 15 0.664 -7.116 -1.381 1.00 0.00 C ATOM 190 CE1 TYR A 15 0.183 -8.199 1.174 1.00 0.00 C ATOM 191 CE2 TYR A 15 -0.210 -8.208 -1.238 1.00 0.00 C ATOM 192 CZ TYR A 15 -0.453 -8.749 0.043 1.00 0.00 C ATOM 193 OH TYR A 15 -1.301 -9.803 0.179 1.00 0.00 O ATOM 0 H TYR A 15 0.987 -2.616 -0.983 1.00 0.00 H new ATOM 0 HA TYR A 15 1.406 -4.310 1.307 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.283 -5.119 -1.484 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.193 -5.615 -0.071 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.533 -6.672 1.891 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.864 -6.714 -2.363 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.009 -8.622 2.153 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.694 -8.632 -2.106 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.652 -10.056 -0.700 1.00 0.00 H new ATOM 203 N TRP A 16 2.697 -1.917 1.252 1.00 0.00 N ATOM 204 CA TRP A 16 3.617 -0.938 1.902 1.00 0.00 C ATOM 205 C TRP A 16 3.953 0.324 1.060 1.00 0.00 C ATOM 206 O TRP A 16 4.357 0.239 -0.093 1.00 0.00 O ATOM 207 CB TRP A 16 4.885 -1.645 2.415 1.00 0.00 C ATOM 208 CG TRP A 16 5.868 -0.917 3.272 1.00 0.00 C ATOM 209 CD1 TRP A 16 6.953 -0.253 2.812 1.00 0.00 C ATOM 210 CD2 TRP A 16 6.013 -0.985 4.720 1.00 0.00 C ATOM 211 NE1 TRP A 16 7.794 0.021 3.873 1.00 0.00 N ATOM 212 CE2 TRP A 16 7.241 -0.361 5.079 1.00 0.00 C ATOM 213 CE3 TRP A 16 5.258 -1.568 5.759 1.00 0.00 C ATOM 214 CZ2 TRP A 16 7.684 -0.303 6.410 1.00 0.00 C ATOM 215 CZ3 TRP A 16 5.695 -1.522 7.098 1.00 0.00 C ATOM 216 CH2 TRP A 16 6.905 -0.883 7.425 1.00 0.00 C ATOM 0 H TRP A 16 1.730 -1.611 1.359 1.00 0.00 H new ATOM 0 HA TRP A 16 3.060 -0.539 2.750 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.560 -2.522 2.974 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.427 -2.007 1.541 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.133 0.019 1.782 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.713 0.453 3.777 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.326 -2.060 5.524 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.617 0.184 6.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.100 -1.978 7.875 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.234 -0.839 8.453 1.00 0.00 H new ATOM 227 N ASP A 17 3.808 1.527 1.647 1.00 0.00 N ATOM 228 CA ASP A 17 3.935 2.854 0.972 1.00 0.00 C ATOM 229 C ASP A 17 5.256 3.607 1.254 1.00 0.00 C ATOM 230 O ASP A 17 5.461 4.739 0.809 1.00 0.00 O ATOM 231 CB ASP A 17 2.776 3.775 1.429 1.00 0.00 C ATOM 232 CG ASP A 17 1.750 4.091 0.332 1.00 0.00 C ATOM 233 OD1 ASP A 17 2.154 4.365 -0.816 1.00 0.00 O ATOM 234 OD2 ASP A 17 0.541 3.969 0.636 1.00 0.00 O ATOM 0 H ASP A 17 3.591 1.616 2.640 1.00 0.00 H new ATOM 0 HA ASP A 17 3.911 2.632 -0.095 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.262 3.304 2.266 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.195 4.711 1.798 1.00 0.00 H new ATOM 239 N GLN A 18 6.119 3.069 2.117 1.00 0.00 N ATOM 240 CA GLN A 18 7.171 3.883 2.732 1.00 0.00 C ATOM 241 C GLN A 18 8.307 4.258 1.754 1.00 0.00 C ATOM 242 O GLN A 18 8.584 3.566 0.785 1.00 0.00 O ATOM 243 CB GLN A 18 7.716 3.151 3.965 1.00 0.00 C ATOM 244 CG GLN A 18 8.099 4.083 5.121 1.00 0.00 C ATOM 245 CD GLN A 18 9.403 3.628 5.763 1.00 0.00 C ATOM 246 OE1 GLN A 18 10.457 4.165 5.464 1.00 0.00 O ATOM 247 NE2 GLN A 18 9.409 2.638 6.622 1.00 0.00 N ATOM 0 H GLN A 18 6.113 2.090 2.403 1.00 0.00 H new ATOM 0 HA GLN A 18 6.724 4.831 3.031 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.966 2.442 4.316 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.591 2.571 3.674 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.204 5.104 4.753 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.304 4.093 5.866 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.534 2.181 6.880 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.288 2.324 7.033 1.00 0.00 H new ATOM 256 N HIS A 19 9.057 5.322 2.074 1.00 0.00 N ATOM 257 CA HIS A 19 10.176 5.880 1.285 1.00 0.00 C ATOM 258 C HIS A 19 11.438 4.991 1.122 1.00 0.00 C ATOM 259 O HIS A 19 12.533 5.528 0.964 1.00 0.00 O ATOM 260 CB HIS A 19 10.538 7.269 1.854 1.00 0.00 C ATOM 261 CG HIS A 19 11.352 7.264 3.137 1.00 0.00 C ATOM 262 ND1 HIS A 19 11.428 6.251 4.076 1.00 0.00 N ATOM 263 CD2 HIS A 19 12.238 8.236 3.511 1.00 0.00 C ATOM 264 CE1 HIS A 19 12.333 6.602 5.005 1.00 0.00 C ATOM 265 NE2 HIS A 19 12.839 7.811 4.686 1.00 0.00 N ATOM 0 H HIS A 19 8.895 5.847 2.933 1.00 0.00 H new ATOM 0 HA HIS A 19 9.803 5.945 0.263 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.094 7.819 1.095 1.00 0.00 H new ATOM 0 HB3 HIS A 19 9.615 7.820 2.033 1.00 0.00 H new ATOM 0 HD1 HIS A 19 10.889 5.385 4.065 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.433 9.161 2.989 1.00 0.00 H new ATOM 0 HE1 HIS A 19 12.610 6.012 5.866 1.00 0.00 H new ATOM 274 N ALA A 20 11.328 3.670 1.247 1.00 0.00 N ATOM 275 CA ALA A 20 12.413 2.696 1.112 1.00 0.00 C ATOM 276 C ALA A 20 11.911 1.462 0.326 1.00 0.00 C ATOM 277 O ALA A 20 10.727 1.153 0.423 1.00 0.00 O ATOM 278 CB ALA A 20 12.900 2.331 2.524 1.00 0.00 C ATOM 0 H ALA A 20 10.434 3.226 1.456 1.00 0.00 H new ATOM 0 HA ALA A 20 13.250 3.110 0.550 1.00 0.00 H new ATOM 0 HB1 ALA A 20 13.710 1.605 2.453 1.00 0.00 H new ATOM 0 HB2 ALA A 20 13.260 3.228 3.028 1.00 0.00 H new ATOM 0 HB3 ALA A 20 12.076 1.901 3.093 1.00 0.00 H new ATOM 284 N PRO A 21 12.770 0.744 -0.429 1.00 0.00 N ATOM 285 CA PRO A 21 12.341 -0.333 -1.340 1.00 0.00 C ATOM 286 C PRO A 21 11.856 -1.619 -0.639 1.00 0.00 C ATOM 287 O PRO A 21 11.347 -2.524 -1.294 1.00 0.00 O ATOM 288 CB PRO A 21 13.572 -0.612 -2.214 1.00 0.00 C ATOM 289 CG PRO A 21 14.745 -0.251 -1.303 1.00 0.00 C ATOM 290 CD PRO A 21 14.208 0.954 -0.534 1.00 0.00 C ATOM 0 HA PRO A 21 11.466 -0.013 -1.905 1.00 0.00 H new ATOM 0 HB2 PRO A 21 13.614 -1.655 -2.528 1.00 0.00 H new ATOM 0 HB3 PRO A 21 13.566 -0.007 -3.120 1.00 0.00 H new ATOM 0 HG2 PRO A 21 15.009 -1.072 -0.637 1.00 0.00 H new ATOM 0 HG3 PRO A 21 15.640 -0.002 -1.873 1.00 0.00 H new ATOM 0 HD2 PRO A 21 14.667 1.025 0.452 1.00 0.00 H new ATOM 0 HD3 PRO A 21 14.431 1.884 -1.057 1.00 0.00 H new ATOM 298 N LEU A 22 12.060 -1.705 0.675 1.00 0.00 N ATOM 299 CA LEU A 22 11.642 -2.751 1.607 1.00 0.00 C ATOM 300 C LEU A 22 11.667 -2.168 3.036 1.00 0.00 C ATOM 301 O LEU A 22 11.843 -0.956 3.206 1.00 0.00 O ATOM 302 CB LEU A 22 12.518 -4.015 1.422 1.00 0.00 C ATOM 303 CG LEU A 22 14.053 -3.834 1.416 1.00 0.00 C ATOM 304 CD1 LEU A 22 14.631 -3.358 2.751 1.00 0.00 C ATOM 305 CD2 LEU A 22 14.723 -5.161 1.067 1.00 0.00 C ATOM 0 H LEU A 22 12.574 -0.970 1.161 1.00 0.00 H new ATOM 0 HA LEU A 22 10.621 -3.077 1.408 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.267 -4.716 2.218 1.00 0.00 H new ATOM 0 HB3 LEU A 22 12.233 -4.485 0.481 1.00 0.00 H new ATOM 0 HG LEU A 22 14.255 -3.061 0.675 1.00 0.00 H new ATOM 0 HD11 LEU A 22 15.713 -3.256 2.663 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.196 -2.394 3.013 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.397 -4.085 3.529 1.00 0.00 H new ATOM 0 HD21 LEU A 22 15.805 -5.032 1.063 1.00 0.00 H new ATOM 0 HD22 LEU A 22 14.450 -5.912 1.808 1.00 0.00 H new ATOM 0 HD23 LEU A 22 14.393 -5.487 0.081 1.00 0.00 H new