USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 161 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= 0.598 K(o=1.3,f=-2.1) USER MOD Set 1.2: A 19 HIS : no HE2:sc= 0.689 K(o=1.3,f=-5.9!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0695 (180deg=-0.0695) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 146:sc= -1.35 (180deg=-5.87!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -0:sc= 1.11 USER MOD Single : A 14 GLN : amide:sc= -0.0165 X(o=-0.017,f=-0.0021) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.493 1.284 -0.405 1.00 0.00 N ATOM 2 CA GLY A 1 2.159 1.740 -1.643 1.00 0.00 C ATOM 3 C GLY A 1 2.689 0.605 -2.524 1.00 0.00 C ATOM 4 O GLY A 1 2.601 -0.546 -2.122 1.00 0.00 O ATOM 0 H3 GLY A 1 1.163 2.109 0.136 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.455 2.337 -2.223 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.988 2.396 -1.376 1.00 0.00 H new ATOM 8 N PRO A 2 3.230 0.850 -3.730 1.00 0.00 N ATOM 9 CA PRO A 2 3.511 -0.205 -4.719 1.00 0.00 C ATOM 10 C PRO A 2 4.820 -1.004 -4.475 1.00 0.00 C ATOM 11 O PRO A 2 5.723 -1.011 -5.308 1.00 0.00 O ATOM 12 CB PRO A 2 3.477 0.540 -6.057 1.00 0.00 C ATOM 13 CG PRO A 2 4.052 1.911 -5.693 1.00 0.00 C ATOM 14 CD PRO A 2 3.444 2.168 -4.312 1.00 0.00 C ATOM 0 HA PRO A 2 2.776 -1.008 -4.666 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.077 0.038 -6.816 1.00 0.00 H new ATOM 0 HB3 PRO A 2 2.464 0.618 -6.452 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.141 1.899 -5.661 1.00 0.00 H new ATOM 0 HG3 PRO A 2 3.763 2.677 -6.413 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.113 2.766 -3.694 1.00 0.00 H new ATOM 0 HD3 PRO A 2 2.507 2.719 -4.392 1.00 0.00 H new ATOM 22 N THR A 3 4.887 -1.727 -3.356 1.00 0.00 N ATOM 23 CA THR A 3 6.023 -2.534 -2.861 1.00 0.00 C ATOM 24 C THR A 3 5.525 -3.934 -2.389 1.00 0.00 C ATOM 25 O THR A 3 4.323 -4.194 -2.455 1.00 0.00 O ATOM 26 CB THR A 3 6.706 -1.670 -1.774 1.00 0.00 C ATOM 27 OG1 THR A 3 7.497 -0.695 -2.406 1.00 0.00 O ATOM 28 CG2 THR A 3 7.623 -2.328 -0.749 1.00 0.00 C ATOM 0 H THR A 3 4.093 -1.773 -2.718 1.00 0.00 H new ATOM 0 HA THR A 3 6.762 -2.770 -3.627 1.00 0.00 H new ATOM 0 HB THR A 3 5.847 -1.318 -1.204 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.935 -0.139 -1.728 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.011 -1.570 -0.068 1.00 0.00 H new ATOM 0 HG22 THR A 3 7.062 -3.071 -0.183 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.453 -2.813 -1.262 1.00 0.00 H new ATOM 36 N PRO A 4 6.397 -4.907 -2.029 1.00 0.00 N ATOM 37 CA PRO A 4 5.993 -6.198 -1.419 1.00 0.00 C ATOM 38 C PRO A 4 5.781 -6.285 0.124 1.00 0.00 C ATOM 39 O PRO A 4 5.539 -7.389 0.603 1.00 0.00 O ATOM 40 CB PRO A 4 7.054 -7.217 -1.883 1.00 0.00 C ATOM 41 CG PRO A 4 8.277 -6.376 -2.228 1.00 0.00 C ATOM 42 CD PRO A 4 7.651 -5.091 -2.757 1.00 0.00 C ATOM 0 HA PRO A 4 4.976 -6.388 -1.761 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.279 -7.939 -1.098 1.00 0.00 H new ATOM 0 HB3 PRO A 4 6.707 -7.784 -2.747 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.904 -6.193 -1.355 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.905 -6.860 -2.976 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.317 -4.243 -2.601 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.470 -5.161 -3.830 1.00 0.00 H new ATOM 50 N MET A 5 5.855 -5.206 0.920 1.00 0.00 N ATOM 51 CA MET A 5 5.734 -5.241 2.408 1.00 0.00 C ATOM 52 C MET A 5 4.348 -4.760 2.897 1.00 0.00 C ATOM 53 O MET A 5 3.580 -4.202 2.124 1.00 0.00 O ATOM 54 CB MET A 5 6.850 -4.387 3.052 1.00 0.00 C ATOM 55 CG MET A 5 8.076 -5.178 3.525 1.00 0.00 C ATOM 56 SD MET A 5 9.048 -6.050 2.262 1.00 0.00 S ATOM 57 CE MET A 5 9.286 -4.767 1.014 1.00 0.00 C ATOM 0 H MET A 5 6.003 -4.265 0.554 1.00 0.00 H new ATOM 0 HA MET A 5 5.843 -6.281 2.717 1.00 0.00 H new ATOM 0 HB2 MET A 5 7.175 -3.637 2.331 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.431 -3.850 3.903 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.741 -4.489 4.045 1.00 0.00 H new ATOM 0 HG3 MET A 5 7.741 -5.912 4.258 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.261 -4.893 0.544 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.505 -4.846 0.257 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.235 -3.786 1.486 1.00 0.00 H new ATOM 67 N VAL A 6 4.003 -4.891 4.187 1.00 0.00 N ATOM 68 CA VAL A 6 2.633 -4.592 4.675 1.00 0.00 C ATOM 69 C VAL A 6 2.551 -3.425 5.670 1.00 0.00 C ATOM 70 O VAL A 6 3.398 -3.262 6.541 1.00 0.00 O ATOM 71 CB VAL A 6 1.964 -5.886 5.173 1.00 0.00 C ATOM 72 CG1 VAL A 6 2.602 -6.446 6.447 1.00 0.00 C ATOM 73 CG2 VAL A 6 0.460 -5.702 5.401 1.00 0.00 C ATOM 0 H VAL A 6 4.647 -5.201 4.915 1.00 0.00 H new ATOM 0 HA VAL A 6 2.059 -4.220 3.826 1.00 0.00 H new ATOM 0 HB VAL A 6 2.122 -6.610 4.373 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.083 -7.358 6.743 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.652 -6.671 6.260 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.526 -5.709 7.246 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.028 -6.639 5.752 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.298 -4.925 6.148 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.017 -5.410 4.465 1.00 0.00 H new ATOM 83 N GLY A 7 1.508 -2.597 5.534 1.00 0.00 N ATOM 84 CA GLY A 7 1.345 -1.320 6.244 1.00 0.00 C ATOM 85 C GLY A 7 1.846 -0.120 5.434 1.00 0.00 C ATOM 86 O GLY A 7 2.144 -0.254 4.247 1.00 0.00 O ATOM 0 H GLY A 7 0.730 -2.803 4.908 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.292 -1.176 6.484 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.885 -1.364 7.190 1.00 0.00 H new ATOM 90 N LEU A 8 1.929 1.049 6.086 1.00 0.00 N ATOM 91 CA LEU A 8 2.339 2.379 5.581 1.00 0.00 C ATOM 92 C LEU A 8 1.475 2.964 4.444 1.00 0.00 C ATOM 93 O LEU A 8 1.144 4.144 4.484 1.00 0.00 O ATOM 94 CB LEU A 8 3.847 2.382 5.221 1.00 0.00 C ATOM 95 CG LEU A 8 4.697 3.523 5.810 1.00 0.00 C ATOM 96 CD1 LEU A 8 4.217 4.921 5.421 1.00 0.00 C ATOM 97 CD2 LEU A 8 4.788 3.426 7.336 1.00 0.00 C ATOM 0 H LEU A 8 1.689 1.098 7.076 1.00 0.00 H new ATOM 0 HA LEU A 8 2.159 3.063 6.411 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.276 1.435 5.547 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.937 2.416 4.135 1.00 0.00 H new ATOM 0 HG LEU A 8 5.685 3.388 5.370 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.867 5.668 5.875 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.245 5.027 4.336 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.196 5.066 5.774 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.395 4.247 7.717 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.788 3.485 7.765 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.246 2.477 7.614 1.00 0.00 H new ATOM 109 N ASP A 9 1.099 2.155 3.456 1.00 0.00 N ATOM 110 CA ASP A 9 0.114 2.468 2.425 1.00 0.00 C ATOM 111 C ASP A 9 -1.215 2.901 3.066 1.00 0.00 C ATOM 112 O ASP A 9 -1.745 2.195 3.921 1.00 0.00 O ATOM 113 CB ASP A 9 -0.031 1.264 1.474 1.00 0.00 C ATOM 114 CG ASP A 9 0.272 1.643 0.016 1.00 0.00 C ATOM 115 OD1 ASP A 9 -0.713 1.446 -0.734 1.00 0.00 O ATOM 0 H ASP A 9 1.492 1.220 3.348 1.00 0.00 H new ATOM 0 HA ASP A 9 0.450 3.314 1.825 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.644 0.469 1.790 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.044 0.868 1.543 1.00 0.00 H new ATOM 120 N SER A 10 -1.724 4.084 2.700 1.00 0.00 N ATOM 121 CA SER A 10 -2.675 4.871 3.521 1.00 0.00 C ATOM 122 C SER A 10 -3.973 4.168 3.956 1.00 0.00 C ATOM 123 O SER A 10 -4.570 4.570 4.951 1.00 0.00 O ATOM 124 CB SER A 10 -3.033 6.167 2.791 1.00 0.00 C ATOM 125 OG SER A 10 -1.922 7.042 2.760 1.00 0.00 O ATOM 0 H SER A 10 -1.489 4.534 1.815 1.00 0.00 H new ATOM 0 HA SER A 10 -2.133 5.046 4.451 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.354 5.942 1.774 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.872 6.652 3.290 1.00 0.00 H new ATOM 0 HG SER A 10 -2.167 7.865 2.288 1.00 0.00 H new ATOM 131 N VAL A 11 -4.396 3.115 3.250 1.00 0.00 N ATOM 132 CA VAL A 11 -5.288 2.059 3.765 1.00 0.00 C ATOM 133 C VAL A 11 -4.827 0.721 3.189 1.00 0.00 C ATOM 134 O VAL A 11 -4.435 -0.191 3.912 1.00 0.00 O ATOM 135 CB VAL A 11 -6.784 2.300 3.437 1.00 0.00 C ATOM 136 CG1 VAL A 11 -7.643 1.165 4.016 1.00 0.00 C ATOM 137 CG2 VAL A 11 -7.350 3.613 3.989 1.00 0.00 C ATOM 0 H VAL A 11 -4.123 2.965 2.279 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.220 2.064 4.853 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.826 2.343 2.349 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.692 1.345 3.779 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.331 0.215 3.582 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.516 1.129 5.098 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.401 3.701 3.713 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.258 3.621 5.075 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.794 4.453 3.572 1.00 0.00 H new ATOM 147 N SER A 12 -4.912 0.607 1.861 1.00 0.00 N ATOM 148 CA SER A 12 -4.499 -0.525 1.022 1.00 0.00 C ATOM 149 C SER A 12 -4.588 -0.079 -0.446 1.00 0.00 C ATOM 150 O SER A 12 -5.587 -0.344 -1.110 1.00 0.00 O ATOM 151 CB SER A 12 -5.408 -1.754 1.225 1.00 0.00 C ATOM 152 OG SER A 12 -5.314 -2.287 2.532 1.00 0.00 O ATOM 0 H SER A 12 -5.302 1.363 1.298 1.00 0.00 H new ATOM 0 HA SER A 12 -3.485 -0.814 1.297 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.442 -1.474 1.024 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.139 -2.524 0.502 1.00 0.00 H new ATOM 0 HG SER A 12 -4.675 -1.759 3.055 1.00 0.00 H new ATOM 158 N GLY A 13 -3.595 0.660 -0.949 1.00 0.00 N ATOM 159 CA GLY A 13 -3.425 0.853 -2.396 1.00 0.00 C ATOM 160 C GLY A 13 -2.659 -0.336 -2.978 1.00 0.00 C ATOM 161 O GLY A 13 -3.073 -0.937 -3.963 1.00 0.00 O ATOM 0 H GLY A 13 -2.896 1.135 -0.378 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.398 0.945 -2.879 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.884 1.779 -2.590 1.00 0.00 H new ATOM 165 N GLN A 14 -1.577 -0.703 -2.293 1.00 0.00 N ATOM 166 CA GLN A 14 -0.898 -1.994 -2.318 1.00 0.00 C ATOM 167 C GLN A 14 -0.398 -2.323 -0.891 1.00 0.00 C ATOM 168 O GLN A 14 -1.142 -2.854 -0.072 1.00 0.00 O ATOM 169 CB GLN A 14 0.220 -1.946 -3.390 1.00 0.00 C ATOM 170 CG GLN A 14 -0.155 -2.544 -4.751 1.00 0.00 C ATOM 171 CD GLN A 14 -0.172 -4.070 -4.749 1.00 0.00 C ATOM 172 OE1 GLN A 14 -1.143 -4.716 -5.093 1.00 0.00 O ATOM 173 NE2 GLN A 14 0.914 -4.728 -4.408 1.00 0.00 N ATOM 0 H GLN A 14 -1.117 -0.052 -1.656 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.567 -2.806 -2.604 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.516 -0.907 -3.537 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.092 -2.475 -3.006 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.138 -2.176 -5.045 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.554 -2.195 -5.502 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.748 -4.219 -4.114 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.923 -5.748 -4.437 1.00 0.00 H new ATOM 182 N TYR A 15 0.853 -1.979 -0.592 1.00 0.00 N ATOM 183 CA TYR A 15 1.784 -2.751 0.228 1.00 0.00 C ATOM 184 C TYR A 15 3.112 -1.963 0.409 1.00 0.00 C ATOM 185 O TYR A 15 4.093 -2.213 -0.285 1.00 0.00 O ATOM 186 CB TYR A 15 2.005 -4.132 -0.461 1.00 0.00 C ATOM 187 CG TYR A 15 1.022 -5.268 -0.181 1.00 0.00 C ATOM 188 CD1 TYR A 15 0.480 -5.475 1.104 1.00 0.00 C ATOM 189 CD2 TYR A 15 0.725 -6.196 -1.202 1.00 0.00 C ATOM 190 CE1 TYR A 15 -0.386 -6.558 1.355 1.00 0.00 C ATOM 191 CE2 TYR A 15 -0.136 -7.285 -0.960 1.00 0.00 C ATOM 192 CZ TYR A 15 -0.701 -7.461 0.319 1.00 0.00 C ATOM 193 OH TYR A 15 -1.530 -8.511 0.558 1.00 0.00 O ATOM 0 H TYR A 15 1.265 -1.110 -0.932 1.00 0.00 H new ATOM 0 HA TYR A 15 1.380 -2.919 1.226 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.015 -3.964 -1.538 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.999 -4.482 -0.184 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.731 -4.796 1.905 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.163 -6.070 -2.181 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.808 -6.696 2.340 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.362 -7.983 -1.753 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.642 -9.033 -0.264 1.00 0.00 H new ATOM 203 N TRP A 16 3.147 -0.999 1.350 1.00 0.00 N ATOM 204 CA TRP A 16 4.344 -0.307 1.896 1.00 0.00 C ATOM 205 C TRP A 16 4.833 0.935 1.118 1.00 0.00 C ATOM 206 O TRP A 16 5.867 0.919 0.454 1.00 0.00 O ATOM 207 CB TRP A 16 5.467 -1.318 2.188 1.00 0.00 C ATOM 208 CG TRP A 16 6.523 -0.967 3.191 1.00 0.00 C ATOM 209 CD1 TRP A 16 7.846 -0.851 2.935 1.00 0.00 C ATOM 210 CD2 TRP A 16 6.391 -0.815 4.637 1.00 0.00 C ATOM 211 NE1 TRP A 16 8.531 -0.638 4.115 1.00 0.00 N ATOM 212 CE2 TRP A 16 7.673 -0.523 5.185 1.00 0.00 C ATOM 213 CE3 TRP A 16 5.322 -0.917 5.546 1.00 0.00 C ATOM 214 CZ2 TRP A 16 7.867 -0.248 6.547 1.00 0.00 C ATOM 215 CZ3 TRP A 16 5.503 -0.666 6.921 1.00 0.00 C ATOM 216 CH2 TRP A 16 6.769 -0.312 7.420 1.00 0.00 C ATOM 0 H TRP A 16 2.288 -0.657 1.780 1.00 0.00 H new ATOM 0 HA TRP A 16 4.011 0.133 2.836 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.997 -2.245 2.517 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.969 -1.533 1.245 1.00 0.00 H new ATOM 0 HD1 TRP A 16 8.298 -0.915 1.956 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.547 -0.574 4.185 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.343 -1.193 5.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.848 0.009 6.919 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.664 -0.746 7.596 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.896 -0.090 8.469 1.00 0.00 H new ATOM 227 N ASP A 17 4.147 2.072 1.301 1.00 0.00 N ATOM 228 CA ASP A 17 4.536 3.438 0.862 1.00 0.00 C ATOM 229 C ASP A 17 5.835 4.002 1.504 1.00 0.00 C ATOM 230 O ASP A 17 6.115 5.202 1.451 1.00 0.00 O ATOM 231 CB ASP A 17 3.346 4.400 1.113 1.00 0.00 C ATOM 232 CG ASP A 17 2.421 4.565 -0.098 1.00 0.00 C ATOM 233 OD1 ASP A 17 2.940 4.705 -1.226 1.00 0.00 O ATOM 234 OD2 ASP A 17 1.187 4.508 0.107 1.00 0.00 O ATOM 0 H ASP A 17 3.251 2.073 1.788 1.00 0.00 H new ATOM 0 HA ASP A 17 4.772 3.360 -0.199 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.763 4.030 1.957 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.735 5.378 1.398 1.00 0.00 H new ATOM 239 N GLN A 18 6.649 3.176 2.168 1.00 0.00 N ATOM 240 CA GLN A 18 7.858 3.648 2.840 1.00 0.00 C ATOM 241 C GLN A 18 8.962 4.027 1.840 1.00 0.00 C ATOM 242 O GLN A 18 9.200 3.347 0.848 1.00 0.00 O ATOM 243 CB GLN A 18 8.355 2.562 3.802 1.00 0.00 C ATOM 244 CG GLN A 18 9.449 3.015 4.780 1.00 0.00 C ATOM 245 CD GLN A 18 9.058 4.271 5.545 1.00 0.00 C ATOM 246 OE1 GLN A 18 9.515 5.368 5.242 1.00 0.00 O ATOM 247 NE2 GLN A 18 8.189 4.180 6.524 1.00 0.00 N ATOM 0 H GLN A 18 6.489 2.172 2.253 1.00 0.00 H new ATOM 0 HA GLN A 18 7.610 4.552 3.397 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.506 2.190 4.376 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.735 1.725 3.216 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.656 2.212 5.487 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.371 3.200 4.229 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.804 3.271 6.782 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.898 5.018 7.027 1.00 0.00 H new ATOM 256 N HIS A 19 9.748 5.056 2.175 1.00 0.00 N ATOM 257 CA HIS A 19 10.918 5.510 1.398 1.00 0.00 C ATOM 258 C HIS A 19 12.138 4.549 1.396 1.00 0.00 C ATOM 259 O HIS A 19 13.270 5.012 1.244 1.00 0.00 O ATOM 260 CB HIS A 19 11.282 6.944 1.835 1.00 0.00 C ATOM 261 CG HIS A 19 12.084 7.049 3.116 1.00 0.00 C ATOM 262 ND1 HIS A 19 11.623 6.892 4.410 1.00 0.00 N ATOM 263 CD2 HIS A 19 13.433 7.256 3.174 1.00 0.00 C ATOM 264 CE1 HIS A 19 12.679 6.998 5.240 1.00 0.00 C ATOM 265 NE2 HIS A 19 13.793 7.222 4.509 1.00 0.00 N ATOM 0 H HIS A 19 9.588 5.613 3.014 1.00 0.00 H new ATOM 0 HA HIS A 19 10.621 5.506 0.349 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.847 7.418 1.032 1.00 0.00 H new ATOM 0 HB3 HIS A 19 10.361 7.514 1.955 1.00 0.00 H new ATOM 0 HD1 HIS A 19 10.656 6.726 4.687 1.00 0.00 H new ATOM 0 HD2 HIS A 19 14.094 7.416 2.335 1.00 0.00 H new ATOM 0 HE1 HIS A 19 12.641 6.917 6.316 1.00 0.00 H new ATOM 274 N ALA A 20 11.950 3.250 1.631 1.00 0.00 N ATOM 275 CA ALA A 20 12.997 2.231 1.758 1.00 0.00 C ATOM 276 C ALA A 20 12.671 1.008 0.872 1.00 0.00 C ATOM 277 O ALA A 20 11.493 0.733 0.659 1.00 0.00 O ATOM 278 CB ALA A 20 13.106 1.846 3.242 1.00 0.00 C ATOM 0 H ALA A 20 11.015 2.858 1.744 1.00 0.00 H new ATOM 0 HA ALA A 20 13.955 2.621 1.415 1.00 0.00 H new ATOM 0 HB1 ALA A 20 13.879 1.088 3.365 1.00 0.00 H new ATOM 0 HB2 ALA A 20 13.365 2.727 3.828 1.00 0.00 H new ATOM 0 HB3 ALA A 20 12.151 1.449 3.586 1.00 0.00 H new ATOM 284 N PRO A 21 13.677 0.261 0.370 1.00 0.00 N ATOM 285 CA PRO A 21 13.450 -0.847 -0.567 1.00 0.00 C ATOM 286 C PRO A 21 12.749 -2.057 0.068 1.00 0.00 C ATOM 287 O PRO A 21 12.030 -2.781 -0.612 1.00 0.00 O ATOM 288 CB PRO A 21 14.845 -1.232 -1.076 1.00 0.00 C ATOM 289 CG PRO A 21 15.774 -0.817 0.065 1.00 0.00 C ATOM 290 CD PRO A 21 15.102 0.444 0.608 1.00 0.00 C ATOM 0 HA PRO A 21 12.777 -0.532 -1.364 1.00 0.00 H new ATOM 0 HB2 PRO A 21 14.916 -2.300 -1.282 1.00 0.00 H new ATOM 0 HB3 PRO A 21 15.091 -0.712 -2.002 1.00 0.00 H new ATOM 0 HG2 PRO A 21 15.852 -1.593 0.826 1.00 0.00 H new ATOM 0 HG3 PRO A 21 16.785 -0.616 -0.289 1.00 0.00 H new ATOM 0 HD2 PRO A 21 15.309 0.572 1.671 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.473 1.335 0.102 1.00 0.00 H new ATOM 298 N LEU A 22 12.969 -2.267 1.367 1.00 0.00 N ATOM 299 CA LEU A 22 12.296 -3.239 2.223 1.00 0.00 C ATOM 300 C LEU A 22 12.319 -2.760 3.680 1.00 0.00 C ATOM 301 O LEU A 22 12.891 -1.704 3.973 1.00 0.00 O ATOM 302 CB LEU A 22 12.911 -4.638 2.024 1.00 0.00 C ATOM 303 CG LEU A 22 14.411 -4.748 2.374 1.00 0.00 C ATOM 304 CD1 LEU A 22 14.622 -5.441 3.719 1.00 0.00 C ATOM 305 CD2 LEU A 22 15.167 -5.530 1.298 1.00 0.00 C ATOM 0 H LEU A 22 13.667 -1.727 1.879 1.00 0.00 H new ATOM 0 HA LEU A 22 11.246 -3.323 1.942 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.358 -5.352 2.635 1.00 0.00 H new ATOM 0 HB3 LEU A 22 12.773 -4.934 0.984 1.00 0.00 H new ATOM 0 HG LEU A 22 14.797 -3.730 2.430 1.00 0.00 H new ATOM 0 HD11 LEU A 22 15.689 -5.501 3.934 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.126 -4.871 4.504 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.202 -6.446 3.680 1.00 0.00 H new ATOM 0 HD21 LEU A 22 16.221 -5.594 1.568 1.00 0.00 H new ATOM 0 HD22 LEU A 22 14.751 -6.535 1.219 1.00 0.00 H new ATOM 0 HD23 LEU A 22 15.068 -5.020 0.340 1.00 0.00 H new ATOM 317 N ALA A 23 11.663 -3.498 4.573 1.00 0.00 N ATOM 318 CA ALA A 23 11.644 -3.227 6.017 1.00 0.00 C ATOM 319 C ALA A 23 11.409 -4.476 6.895 1.00 0.00 C ATOM 320 O ALA A 23 11.343 -4.336 8.116 1.00 0.00 O ATOM 321 CB ALA A 23 10.572 -2.168 6.292 1.00 0.00 C ATOM 0 H ALA A 23 11.117 -4.319 4.312 1.00 0.00 H new ATOM 0 HA ALA A 23 12.636 -2.870 6.295 1.00 0.00 H new ATOM 0 HB1 ALA A 23 10.540 -1.951 7.360 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.811 -1.257 5.744 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.600 -2.541 5.969 1.00 0.00 H new ATOM 327 N ASP A 24 11.290 -5.646 6.268 1.00 0.00 N ATOM 328 CA ASP A 24 11.077 -7.001 6.794 1.00 0.00 C ATOM 329 C ASP A 24 11.930 -7.940 5.912 1.00 0.00 C ATOM 330 O ASP A 24 12.575 -8.863 6.456 1.00 0.00 O ATOM 331 CB ASP A 24 9.559 -7.323 6.740 1.00 0.00 C ATOM 332 CG ASP A 24 9.052 -8.424 7.698 1.00 0.00 C ATOM 333 OD1 ASP A 24 9.307 -8.311 8.922 1.00 0.00 O ATOM 334 OD2 ASP A 24 8.281 -9.296 7.226 1.00 0.00 O ATOM 335 OXT ASP A 24 12.050 -7.597 4.705 1.00 0.00 O ATOM 0 H ASP A 24 11.348 -5.672 5.250 1.00 0.00 H new ATOM 0 HA ASP A 24 11.380 -7.117 7.835 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.008 -6.407 6.952 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.309 -7.616 5.721 1.00 0.00 H new TER 340 ASP A 24