USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=8 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= 0.974 K(o=2,f=-1.6) USER MOD Set 1.2: A 19 HIS : no HE2:sc= 1.05 K(o=2,f=-7.4!) USER MOD Single : A 1 GLY N :NH3+ -142:sc= -0.614 (180deg=-1.02) USER MOD Single : A 3 THR OG1 : rot 31:sc= 0.732 USER MOD Single : A 5 MET CE :methyl 155:sc= -1.06 (180deg=-3.31!) USER MOD Single : A 10 SER OG : rot 67:sc= 1.1 USER MOD Single : A 12 SER OG : rot -168:sc= 0.513 USER MOD Single : A 14 GLN :FLIP amide:sc= -0.152 F(o=-0.71,f=-0.15) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.884 0.973 0.099 1.00 0.00 N ATOM 2 CA GLY A 1 0.723 0.732 -1.352 1.00 0.00 C ATOM 3 C GLY A 1 1.724 -0.153 -2.126 1.00 0.00 C ATOM 4 O GLY A 1 1.853 -1.330 -1.801 1.00 0.00 O ATOM 0 H3 GLY A 1 -0.051 0.985 0.555 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.266 0.297 -1.496 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.716 1.707 -1.839 1.00 0.00 H new ATOM 8 N PRO A 2 2.260 0.273 -3.293 1.00 0.00 N ATOM 9 CA PRO A 2 2.913 -0.621 -4.265 1.00 0.00 C ATOM 10 C PRO A 2 4.370 -1.000 -3.929 1.00 0.00 C ATOM 11 O PRO A 2 5.323 -0.364 -4.376 1.00 0.00 O ATOM 12 CB PRO A 2 2.782 0.092 -5.612 1.00 0.00 C ATOM 13 CG PRO A 2 2.828 1.564 -5.221 1.00 0.00 C ATOM 14 CD PRO A 2 2.080 1.590 -3.888 1.00 0.00 C ATOM 0 HA PRO A 2 2.424 -1.595 -4.261 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.594 -0.172 -6.290 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.850 -0.164 -6.116 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.852 1.922 -5.116 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.345 2.195 -5.967 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.475 2.369 -3.236 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.023 1.807 -4.040 1.00 0.00 H new ATOM 22 N THR A 3 4.549 -2.079 -3.167 1.00 0.00 N ATOM 23 CA THR A 3 5.803 -2.750 -2.747 1.00 0.00 C ATOM 24 C THR A 3 5.423 -4.213 -2.356 1.00 0.00 C ATOM 25 O THR A 3 4.264 -4.580 -2.582 1.00 0.00 O ATOM 26 CB THR A 3 6.404 -1.862 -1.631 1.00 0.00 C ATOM 27 OG1 THR A 3 6.976 -0.726 -2.237 1.00 0.00 O ATOM 28 CG2 THR A 3 7.532 -2.371 -0.751 1.00 0.00 C ATOM 0 H THR A 3 3.739 -2.565 -2.782 1.00 0.00 H new ATOM 0 HA THR A 3 6.577 -2.849 -3.508 1.00 0.00 H new ATOM 0 HB THR A 3 5.538 -1.745 -0.980 1.00 0.00 H new ATOM 0 HG1 THR A 3 6.472 -0.498 -3.046 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.810 -1.599 -0.033 1.00 0.00 H new ATOM 0 HG22 THR A 3 7.203 -3.262 -0.216 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.394 -2.618 -1.371 1.00 0.00 H new ATOM 36 N PRO A 4 6.322 -5.119 -1.897 1.00 0.00 N ATOM 37 CA PRO A 4 5.923 -6.431 -1.340 1.00 0.00 C ATOM 38 C PRO A 4 5.877 -6.538 0.206 1.00 0.00 C ATOM 39 O PRO A 4 5.681 -7.635 0.725 1.00 0.00 O ATOM 40 CB PRO A 4 6.931 -7.420 -1.937 1.00 0.00 C ATOM 41 CG PRO A 4 8.213 -6.601 -1.986 1.00 0.00 C ATOM 42 CD PRO A 4 7.696 -5.221 -2.394 1.00 0.00 C ATOM 0 HA PRO A 4 4.885 -6.630 -1.608 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.042 -8.309 -1.317 1.00 0.00 H new ATOM 0 HB3 PRO A 4 6.628 -7.758 -2.928 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.719 -6.578 -1.021 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.924 -7.000 -2.709 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.320 -4.434 -1.970 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.725 -5.102 -3.477 1.00 0.00 H new ATOM 50 N MET A 5 6.082 -5.452 0.960 1.00 0.00 N ATOM 51 CA MET A 5 6.071 -5.462 2.438 1.00 0.00 C ATOM 52 C MET A 5 4.627 -5.411 2.986 1.00 0.00 C ATOM 53 O MET A 5 3.697 -5.042 2.279 1.00 0.00 O ATOM 54 CB MET A 5 6.911 -4.281 2.970 1.00 0.00 C ATOM 55 CG MET A 5 8.287 -4.660 3.535 1.00 0.00 C ATOM 56 SD MET A 5 9.460 -5.544 2.469 1.00 0.00 S ATOM 57 CE MET A 5 9.510 -4.506 0.990 1.00 0.00 C ATOM 0 H MET A 5 6.262 -4.530 0.563 1.00 0.00 H new ATOM 0 HA MET A 5 6.515 -6.395 2.787 1.00 0.00 H new ATOM 0 HB2 MET A 5 7.053 -3.564 2.162 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.343 -3.774 3.750 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.771 -3.742 3.867 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.122 -5.272 4.422 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.459 -4.654 0.474 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.689 -4.778 0.326 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.412 -3.459 1.277 1.00 0.00 H new ATOM 67 N VAL A 6 4.401 -5.722 4.268 1.00 0.00 N ATOM 68 CA VAL A 6 3.040 -5.778 4.846 1.00 0.00 C ATOM 69 C VAL A 6 2.768 -4.631 5.827 1.00 0.00 C ATOM 70 O VAL A 6 3.441 -4.485 6.843 1.00 0.00 O ATOM 71 CB VAL A 6 2.726 -7.183 5.398 1.00 0.00 C ATOM 72 CG1 VAL A 6 3.538 -7.602 6.629 1.00 0.00 C ATOM 73 CG2 VAL A 6 1.235 -7.313 5.726 1.00 0.00 C ATOM 0 H VAL A 6 5.143 -5.941 4.933 1.00 0.00 H new ATOM 0 HA VAL A 6 2.325 -5.611 4.040 1.00 0.00 H new ATOM 0 HB VAL A 6 3.019 -7.858 4.594 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.241 -8.605 6.937 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.600 -7.598 6.383 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.351 -6.902 7.443 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.034 -8.311 6.114 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.961 -6.570 6.475 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.648 -7.150 4.822 1.00 0.00 H new ATOM 83 N GLY A 7 1.774 -3.790 5.515 1.00 0.00 N ATOM 84 CA GLY A 7 1.352 -2.660 6.351 1.00 0.00 C ATOM 85 C GLY A 7 1.560 -1.293 5.692 1.00 0.00 C ATOM 86 O GLY A 7 1.631 -1.179 4.469 1.00 0.00 O ATOM 0 H GLY A 7 1.230 -3.878 4.657 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.297 -2.777 6.598 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.905 -2.688 7.290 1.00 0.00 H new ATOM 90 N LEU A 8 1.626 -0.248 6.526 1.00 0.00 N ATOM 91 CA LEU A 8 1.861 1.164 6.190 1.00 0.00 C ATOM 92 C LEU A 8 0.728 1.813 5.368 1.00 0.00 C ATOM 93 O LEU A 8 0.125 2.761 5.863 1.00 0.00 O ATOM 94 CB LEU A 8 3.264 1.307 5.553 1.00 0.00 C ATOM 95 CG LEU A 8 4.001 2.651 5.690 1.00 0.00 C ATOM 96 CD1 LEU A 8 3.195 3.882 5.296 1.00 0.00 C ATOM 97 CD2 LEU A 8 4.572 2.856 7.094 1.00 0.00 C ATOM 0 H LEU A 8 1.508 -0.376 7.531 1.00 0.00 H new ATOM 0 HA LEU A 8 1.845 1.742 7.114 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.902 0.534 5.981 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.169 1.089 4.489 1.00 0.00 H new ATOM 0 HG LEU A 8 4.809 2.563 4.964 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.806 4.775 5.430 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.894 3.801 4.251 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.307 3.952 5.925 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.083 3.818 7.142 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.761 2.839 7.823 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.279 2.058 7.319 1.00 0.00 H new ATOM 109 N ASP A 9 0.429 1.324 4.154 1.00 0.00 N ATOM 110 CA ASP A 9 -0.242 2.081 3.075 1.00 0.00 C ATOM 111 C ASP A 9 -1.439 2.934 3.542 1.00 0.00 C ATOM 112 O ASP A 9 -1.507 4.133 3.292 1.00 0.00 O ATOM 113 CB ASP A 9 -0.783 1.173 1.944 1.00 0.00 C ATOM 114 CG ASP A 9 0.176 0.364 1.056 1.00 0.00 C ATOM 115 OD1 ASP A 9 -0.117 -0.847 0.963 1.00 0.00 O ATOM 0 H ASP A 9 0.652 0.366 3.885 1.00 0.00 H new ATOM 0 HA ASP A 9 0.557 2.730 2.716 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.469 0.462 2.405 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.376 1.805 1.282 1.00 0.00 H new ATOM 120 N SER A 10 -2.419 2.294 4.191 1.00 0.00 N ATOM 121 CA SER A 10 -3.675 2.857 4.728 1.00 0.00 C ATOM 122 C SER A 10 -4.630 3.549 3.730 1.00 0.00 C ATOM 123 O SER A 10 -5.822 3.617 4.013 1.00 0.00 O ATOM 124 CB SER A 10 -3.379 3.786 5.914 1.00 0.00 C ATOM 125 OG SER A 10 -2.455 3.200 6.815 1.00 0.00 O ATOM 0 H SER A 10 -2.355 1.292 4.371 1.00 0.00 H new ATOM 0 HA SER A 10 -4.233 1.974 5.039 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.980 4.731 5.546 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.306 4.014 6.439 1.00 0.00 H new ATOM 0 HG SER A 10 -1.580 3.123 6.381 1.00 0.00 H new ATOM 131 N VAL A 11 -4.158 4.017 2.566 1.00 0.00 N ATOM 132 CA VAL A 11 -4.963 4.650 1.497 1.00 0.00 C ATOM 133 C VAL A 11 -4.606 4.096 0.118 1.00 0.00 C ATOM 134 O VAL A 11 -5.481 3.661 -0.618 1.00 0.00 O ATOM 135 CB VAL A 11 -4.817 6.186 1.483 1.00 0.00 C ATOM 136 CG1 VAL A 11 -5.875 6.815 0.565 1.00 0.00 C ATOM 137 CG2 VAL A 11 -4.970 6.816 2.872 1.00 0.00 C ATOM 0 H VAL A 11 -3.167 3.966 2.328 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.001 4.405 1.722 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.809 6.386 1.121 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -5.759 7.899 0.566 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.748 6.437 -0.449 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.870 6.556 0.926 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.857 7.897 2.795 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.957 6.582 3.271 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.205 6.418 3.538 1.00 0.00 H new ATOM 147 N SER A 12 -3.308 4.013 -0.186 1.00 0.00 N ATOM 148 CA SER A 12 -2.709 3.318 -1.343 1.00 0.00 C ATOM 149 C SER A 12 -2.896 1.778 -1.302 1.00 0.00 C ATOM 150 O SER A 12 -2.363 1.056 -2.134 1.00 0.00 O ATOM 151 CB SER A 12 -1.219 3.672 -1.304 1.00 0.00 C ATOM 152 OG SER A 12 -0.528 3.709 -2.531 1.00 0.00 O ATOM 0 H SER A 12 -2.599 4.454 0.400 1.00 0.00 H new ATOM 0 HA SER A 12 -3.200 3.638 -2.262 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.117 4.649 -0.831 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.719 2.951 -0.658 1.00 0.00 H new ATOM 0 HG SER A 12 0.437 3.748 -2.362 1.00 0.00 H new ATOM 158 N GLY A 13 -3.614 1.287 -0.281 1.00 0.00 N ATOM 159 CA GLY A 13 -3.862 -0.084 0.184 1.00 0.00 C ATOM 160 C GLY A 13 -3.508 -1.233 -0.757 1.00 0.00 C ATOM 161 O GLY A 13 -4.370 -1.706 -1.493 1.00 0.00 O ATOM 0 H GLY A 13 -4.106 1.943 0.326 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.307 -0.228 1.111 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.921 -0.167 0.430 1.00 0.00 H new ATOM 165 N GLN A 14 -2.272 -1.728 -0.670 1.00 0.00 N ATOM 166 CA GLN A 14 -1.809 -2.921 -1.370 1.00 0.00 C ATOM 167 C GLN A 14 -0.843 -3.709 -0.462 1.00 0.00 C ATOM 168 O GLN A 14 -1.298 -4.583 0.270 1.00 0.00 O ATOM 169 CB GLN A 14 -1.284 -2.478 -2.757 1.00 0.00 C ATOM 170 CG GLN A 14 -1.049 -3.590 -3.794 1.00 0.00 C ATOM 171 CD GLN A 14 0.338 -4.239 -3.862 1.00 0.00 C ATOM 172 OE1 GLN A 14 1.408 -3.649 -3.378 1.00 0.00 O flip ATOM 173 NE2 GLN A 14 0.487 -5.313 -4.415 1.00 0.00 N flip ATOM 0 H GLN A 14 -1.549 -1.297 -0.095 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.598 -3.643 -1.580 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.993 -1.765 -3.177 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.345 -1.945 -2.611 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.777 -4.379 -3.606 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.272 -3.179 -4.779 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.319 -5.803 -4.804 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.418 -5.723 -4.490 1.00 0.00 H new ATOM 182 N TYR A 15 0.447 -3.367 -0.469 1.00 0.00 N ATOM 183 CA TYR A 15 1.559 -3.978 0.271 1.00 0.00 C ATOM 184 C TYR A 15 2.749 -2.982 0.398 1.00 0.00 C ATOM 185 O TYR A 15 3.837 -3.236 -0.120 1.00 0.00 O ATOM 186 CB TYR A 15 1.972 -5.315 -0.395 1.00 0.00 C ATOM 187 CG TYR A 15 1.059 -6.501 -0.143 1.00 0.00 C ATOM 188 CD1 TYR A 15 1.130 -7.180 1.087 1.00 0.00 C ATOM 189 CD2 TYR A 15 0.168 -6.949 -1.140 1.00 0.00 C ATOM 190 CE1 TYR A 15 0.281 -8.274 1.345 1.00 0.00 C ATOM 191 CE2 TYR A 15 -0.691 -8.034 -0.885 1.00 0.00 C ATOM 192 CZ TYR A 15 -0.642 -8.690 0.362 1.00 0.00 C ATOM 193 OH TYR A 15 -1.471 -9.739 0.610 1.00 0.00 O ATOM 0 H TYR A 15 0.771 -2.588 -1.042 1.00 0.00 H new ATOM 0 HA TYR A 15 1.233 -4.208 1.285 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.037 -5.156 -1.471 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.973 -5.574 -0.050 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.839 -6.861 1.837 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.145 -6.458 -2.102 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.336 -8.792 2.291 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.386 -8.364 -1.643 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.044 -9.894 -0.170 1.00 0.00 H new ATOM 203 N TRP A 16 2.538 -1.842 1.089 1.00 0.00 N ATOM 204 CA TRP A 16 3.531 -0.878 1.648 1.00 0.00 C ATOM 205 C TRP A 16 3.855 0.366 0.772 1.00 0.00 C ATOM 206 O TRP A 16 4.160 0.260 -0.408 1.00 0.00 O ATOM 207 CB TRP A 16 4.810 -1.638 2.026 1.00 0.00 C ATOM 208 CG TRP A 16 5.813 -1.012 2.924 1.00 0.00 C ATOM 209 CD1 TRP A 16 6.934 -0.388 2.509 1.00 0.00 C ATOM 210 CD2 TRP A 16 5.914 -1.127 4.371 1.00 0.00 C ATOM 211 NE1 TRP A 16 7.755 -0.179 3.595 1.00 0.00 N ATOM 212 CE2 TRP A 16 7.140 -0.531 4.777 1.00 0.00 C ATOM 213 CE3 TRP A 16 5.118 -1.715 5.374 1.00 0.00 C ATOM 214 CZ2 TRP A 16 7.514 -0.429 6.124 1.00 0.00 C ATOM 215 CZ3 TRP A 16 5.502 -1.656 6.728 1.00 0.00 C ATOM 216 CH2 TRP A 16 6.687 -0.999 7.106 1.00 0.00 C ATOM 0 H TRP A 16 1.586 -1.538 1.292 1.00 0.00 H new ATOM 0 HA TRP A 16 3.053 -0.444 2.526 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.504 -2.576 2.488 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.321 -1.892 1.098 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.152 -0.099 1.491 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.703 0.191 3.532 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.202 -2.217 5.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.425 0.080 6.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.882 -2.119 7.482 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.960 -0.933 8.149 1.00 0.00 H new ATOM 227 N ASP A 17 3.835 1.574 1.366 1.00 0.00 N ATOM 228 CA ASP A 17 4.205 2.861 0.711 1.00 0.00 C ATOM 229 C ASP A 17 5.550 3.450 1.200 1.00 0.00 C ATOM 230 O ASP A 17 5.985 4.500 0.722 1.00 0.00 O ATOM 231 CB ASP A 17 3.141 3.948 0.995 1.00 0.00 C ATOM 232 CG ASP A 17 1.873 3.893 0.144 1.00 0.00 C ATOM 233 OD1 ASP A 17 1.930 3.798 -1.102 1.00 0.00 O ATOM 234 OD2 ASP A 17 0.795 3.929 0.769 1.00 0.00 O ATOM 0 H ASP A 17 3.555 1.694 2.339 1.00 0.00 H new ATOM 0 HA ASP A 17 4.280 2.613 -0.348 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.852 3.878 2.044 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.604 4.925 0.856 1.00 0.00 H new ATOM 239 N GLN A 18 6.184 2.878 2.232 1.00 0.00 N ATOM 240 CA GLN A 18 7.274 3.578 2.929 1.00 0.00 C ATOM 241 C GLN A 18 8.498 3.803 2.024 1.00 0.00 C ATOM 242 O GLN A 18 8.844 2.966 1.199 1.00 0.00 O ATOM 243 CB GLN A 18 7.688 2.819 4.196 1.00 0.00 C ATOM 244 CG GLN A 18 8.103 3.703 5.381 1.00 0.00 C ATOM 245 CD GLN A 18 9.588 3.558 5.688 1.00 0.00 C ATOM 246 OE1 GLN A 18 10.423 4.232 5.102 1.00 0.00 O ATOM 247 NE2 GLN A 18 9.974 2.683 6.590 1.00 0.00 N ATOM 0 H GLN A 18 5.968 1.951 2.598 1.00 0.00 H new ATOM 0 HA GLN A 18 6.888 4.558 3.209 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.858 2.186 4.509 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.518 2.157 3.949 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.876 4.745 5.157 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.520 3.432 6.261 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.281 2.118 7.082 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.966 2.569 6.798 1.00 0.00 H new ATOM 256 N HIS A 19 9.199 4.924 2.226 1.00 0.00 N ATOM 257 CA HIS A 19 10.289 5.425 1.367 1.00 0.00 C ATOM 258 C HIS A 19 11.624 4.635 1.415 1.00 0.00 C ATOM 259 O HIS A 19 12.690 5.239 1.524 1.00 0.00 O ATOM 260 CB HIS A 19 10.469 6.935 1.639 1.00 0.00 C ATOM 261 CG HIS A 19 11.139 7.324 2.945 1.00 0.00 C ATOM 262 ND1 HIS A 19 11.422 6.505 4.024 1.00 0.00 N ATOM 263 CD2 HIS A 19 11.708 8.541 3.192 1.00 0.00 C ATOM 264 CE1 HIS A 19 12.150 7.211 4.909 1.00 0.00 C ATOM 265 NE2 HIS A 19 12.331 8.458 4.427 1.00 0.00 N ATOM 0 H HIS A 19 9.019 5.535 3.023 1.00 0.00 H new ATOM 0 HA HIS A 19 9.978 5.257 0.336 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.050 7.360 0.820 1.00 0.00 H new ATOM 0 HB3 HIS A 19 9.486 7.404 1.610 1.00 0.00 H new ATOM 0 HD1 HIS A 19 11.129 5.534 4.130 1.00 0.00 H new ATOM 0 HD2 HIS A 19 11.678 9.406 2.546 1.00 0.00 H new ATOM 0 HE1 HIS A 19 12.527 6.840 5.851 1.00 0.00 H new ATOM 274 N ALA A 20 11.583 3.307 1.378 1.00 0.00 N ATOM 275 CA ALA A 20 12.729 2.400 1.372 1.00 0.00 C ATOM 276 C ALA A 20 12.382 1.123 0.569 1.00 0.00 C ATOM 277 O ALA A 20 11.222 0.719 0.582 1.00 0.00 O ATOM 278 CB ALA A 20 13.080 2.073 2.831 1.00 0.00 C ATOM 0 H ALA A 20 10.696 2.804 1.350 1.00 0.00 H new ATOM 0 HA ALA A 20 13.591 2.861 0.891 1.00 0.00 H new ATOM 0 HB1 ALA A 20 13.934 1.396 2.857 1.00 0.00 H new ATOM 0 HB2 ALA A 20 13.330 2.993 3.360 1.00 0.00 H new ATOM 0 HB3 ALA A 20 12.226 1.598 3.313 1.00 0.00 H new ATOM 284 N PRO A 21 13.347 0.480 -0.121 1.00 0.00 N ATOM 285 CA PRO A 21 13.067 -0.674 -0.991 1.00 0.00 C ATOM 286 C PRO A 21 12.719 -1.962 -0.223 1.00 0.00 C ATOM 287 O PRO A 21 12.098 -2.863 -0.780 1.00 0.00 O ATOM 288 CB PRO A 21 14.341 -0.850 -1.825 1.00 0.00 C ATOM 289 CG PRO A 21 15.442 -0.334 -0.899 1.00 0.00 C ATOM 290 CD PRO A 21 14.760 0.827 -0.174 1.00 0.00 C ATOM 0 HA PRO A 21 12.182 -0.487 -1.599 1.00 0.00 H new ATOM 0 HB2 PRO A 21 14.502 -1.893 -2.099 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.296 -0.280 -2.753 1.00 0.00 H new ATOM 0 HG2 PRO A 21 15.779 -1.103 -0.204 1.00 0.00 H new ATOM 0 HG3 PRO A 21 16.318 -0.003 -1.457 1.00 0.00 H new ATOM 0 HD2 PRO A 21 15.169 0.958 0.828 1.00 0.00 H new ATOM 0 HD3 PRO A 21 14.913 1.766 -0.706 1.00 0.00 H new ATOM 298 N LEU A 22 13.106 -2.033 1.052 1.00 0.00 N ATOM 299 CA LEU A 22 12.665 -2.992 2.061 1.00 0.00 C ATOM 300 C LEU A 22 12.593 -2.289 3.425 1.00 0.00 C ATOM 301 O LEU A 22 13.037 -1.143 3.556 1.00 0.00 O ATOM 302 CB LEU A 22 13.575 -4.236 2.060 1.00 0.00 C ATOM 303 CG LEU A 22 15.041 -3.963 2.467 1.00 0.00 C ATOM 304 CD1 LEU A 22 15.392 -4.598 3.810 1.00 0.00 C ATOM 305 CD2 LEU A 22 16.006 -4.509 1.414 1.00 0.00 C ATOM 0 H LEU A 22 13.785 -1.373 1.432 1.00 0.00 H new ATOM 0 HA LEU A 22 11.664 -3.356 1.829 1.00 0.00 H new ATOM 0 HB2 LEU A 22 13.155 -4.977 2.740 1.00 0.00 H new ATOM 0 HB3 LEU A 22 13.565 -4.676 1.063 1.00 0.00 H new ATOM 0 HG LEU A 22 15.141 -2.881 2.549 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.431 -4.380 4.055 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.743 -4.191 4.586 1.00 0.00 H new ATOM 0 HD13 LEU A 22 15.252 -5.677 3.750 1.00 0.00 H new ATOM 0 HD21 LEU A 22 17.032 -4.306 1.721 1.00 0.00 H new ATOM 0 HD22 LEU A 22 15.864 -5.585 1.313 1.00 0.00 H new ATOM 0 HD23 LEU A 22 15.811 -4.026 0.457 1.00 0.00 H new ATOM 317 N ALA A 23 12.016 -2.955 4.420 1.00 0.00 N ATOM 318 CA ALA A 23 11.878 -2.444 5.789 1.00 0.00 C ATOM 319 C ALA A 23 11.905 -3.542 6.874 1.00 0.00 C ATOM 320 O ALA A 23 11.819 -3.215 8.056 1.00 0.00 O ATOM 321 CB ALA A 23 10.581 -1.632 5.856 1.00 0.00 C ATOM 0 H ALA A 23 11.620 -3.887 4.299 1.00 0.00 H new ATOM 0 HA ALA A 23 12.745 -1.820 6.008 1.00 0.00 H new ATOM 0 HB1 ALA A 23 10.450 -1.238 6.864 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.632 -0.806 5.147 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.737 -2.274 5.605 1.00 0.00 H new ATOM 327 N ASP A 24 12.031 -4.797 6.442 1.00 0.00 N ATOM 328 CA ASP A 24 12.176 -6.072 7.150 1.00 0.00 C ATOM 329 C ASP A 24 13.173 -6.899 6.309 1.00 0.00 C ATOM 330 O ASP A 24 14.086 -7.521 6.890 1.00 0.00 O ATOM 331 CB ASP A 24 10.775 -6.726 7.269 1.00 0.00 C ATOM 332 CG ASP A 24 10.611 -7.824 8.341 1.00 0.00 C ATOM 333 OD1 ASP A 24 10.833 -7.517 9.539 1.00 0.00 O ATOM 334 OD2 ASP A 24 10.118 -8.921 7.986 1.00 0.00 O ATOM 335 OXT ASP A 24 13.109 -6.731 5.061 1.00 0.00 O ATOM 0 H ASP A 24 12.034 -4.967 5.436 1.00 0.00 H new ATOM 0 HA ASP A 24 12.558 -5.979 8.167 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.049 -5.939 7.474 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.516 -7.155 6.301 1.00 0.00 H new TER 340 ASP A 24