USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 246 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 Single : A 1 GLY N :NH3+ -131:sc= 0.0557 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0343 USER MOD Single : A 25 GLN : amide:sc= 1.01 K(o=1,f=-5.1!) USER MOD Single : A 27 SER OG : rot 146:sc= 1.23 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.153 11.489 1.072 1.00 0.00 N ATOM 2 CA GLY A 1 3.928 10.082 0.699 1.00 0.00 C ATOM 3 C GLY A 1 5.201 9.432 0.190 1.00 0.00 C ATOM 4 O GLY A 1 6.279 9.820 0.625 1.00 0.00 O ATOM 0 H1 GLY A 1 3.756 11.665 2.017 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.174 11.686 1.083 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.688 12.110 0.380 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.557 9.530 1.563 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.157 10.027 -0.070 1.00 0.00 H new ATOM 10 N SER A 2 5.044 8.459 -0.707 1.00 0.00 N ATOM 11 CA SER A 2 6.004 8.000 -1.726 1.00 0.00 C ATOM 12 C SER A 2 7.482 7.751 -1.348 1.00 0.00 C ATOM 13 O SER A 2 8.315 7.648 -2.249 1.00 0.00 O ATOM 14 CB SER A 2 5.853 8.866 -2.989 1.00 0.00 C ATOM 15 OG SER A 2 6.207 10.216 -2.738 1.00 0.00 O ATOM 0 H SER A 2 4.176 7.925 -0.748 1.00 0.00 H new ATOM 0 HA SER A 2 5.705 6.965 -1.893 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.482 8.465 -3.784 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.823 8.818 -3.343 1.00 0.00 H new ATOM 0 HG SER A 2 6.102 10.740 -3.560 1.00 0.00 H new ATOM 21 N TYR A 3 7.802 7.559 -0.058 1.00 0.00 N ATOM 22 CA TYR A 3 9.091 7.081 0.482 1.00 0.00 C ATOM 23 C TYR A 3 9.794 6.082 -0.456 1.00 0.00 C ATOM 24 O TYR A 3 9.346 4.941 -0.578 1.00 0.00 O ATOM 25 CB TYR A 3 8.859 6.460 1.870 1.00 0.00 C ATOM 26 CG TYR A 3 10.109 5.927 2.550 1.00 0.00 C ATOM 27 CD1 TYR A 3 10.919 6.790 3.313 1.00 0.00 C ATOM 28 CD2 TYR A 3 10.458 4.567 2.428 1.00 0.00 C ATOM 29 CE1 TYR A 3 12.069 6.292 3.954 1.00 0.00 C ATOM 30 CE2 TYR A 3 11.610 4.074 3.065 1.00 0.00 C ATOM 31 CZ TYR A 3 12.415 4.935 3.827 1.00 0.00 C ATOM 32 OH TYR A 3 13.525 4.447 4.447 1.00 0.00 O ATOM 0 H TYR A 3 7.127 7.744 0.684 1.00 0.00 H new ATOM 0 HA TYR A 3 9.758 7.939 0.567 1.00 0.00 H new ATOM 0 HB2 TYR A 3 8.404 7.211 2.516 1.00 0.00 H new ATOM 0 HB3 TYR A 3 8.141 5.646 1.772 1.00 0.00 H new ATOM 0 HD1 TYR A 3 10.658 7.834 3.406 1.00 0.00 H new ATOM 0 HD2 TYR A 3 9.839 3.902 1.844 1.00 0.00 H new ATOM 0 HE1 TYR A 3 12.686 6.953 4.544 1.00 0.00 H new ATOM 0 HE2 TYR A 3 11.876 3.032 2.968 1.00 0.00 H new ATOM 0 HH TYR A 3 13.614 3.490 4.254 1.00 0.00 H new ATOM 42 N ASP A 4 10.844 6.556 -1.146 1.00 0.00 N ATOM 43 CA ASP A 4 11.594 5.897 -2.232 1.00 0.00 C ATOM 44 C ASP A 4 10.747 4.986 -3.146 1.00 0.00 C ATOM 45 O ASP A 4 11.100 3.850 -3.445 1.00 0.00 O ATOM 46 CB ASP A 4 12.863 5.230 -1.662 1.00 0.00 C ATOM 47 CG ASP A 4 13.901 4.849 -2.733 1.00 0.00 C ATOM 48 OD1 ASP A 4 14.000 5.594 -3.737 1.00 0.00 O ATOM 49 OD2 ASP A 4 14.622 3.854 -2.495 1.00 0.00 O ATOM 0 H ASP A 4 11.221 7.482 -0.945 1.00 0.00 H new ATOM 0 HA ASP A 4 11.911 6.675 -2.926 1.00 0.00 H new ATOM 0 HB2 ASP A 4 13.327 5.907 -0.945 1.00 0.00 H new ATOM 0 HB3 ASP A 4 12.575 4.333 -1.113 1.00 0.00 H new ATOM 54 N ALA A 5 9.574 5.489 -3.555 1.00 0.00 N ATOM 55 CA ALA A 5 8.545 4.792 -4.337 1.00 0.00 C ATOM 56 C ALA A 5 7.990 3.485 -3.721 1.00 0.00 C ATOM 57 O ALA A 5 7.235 2.773 -4.380 1.00 0.00 O ATOM 58 CB ALA A 5 9.039 4.602 -5.778 1.00 0.00 C ATOM 0 H ALA A 5 9.303 6.448 -3.336 1.00 0.00 H new ATOM 0 HA ALA A 5 7.670 5.442 -4.326 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.276 4.085 -6.359 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.238 5.576 -6.226 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.955 4.011 -5.774 1.00 0.00 H new ATOM 64 N TYR A 6 8.296 3.183 -2.455 1.00 0.00 N ATOM 65 CA TYR A 6 7.789 2.013 -1.737 1.00 0.00 C ATOM 66 C TYR A 6 6.427 2.301 -1.092 1.00 0.00 C ATOM 67 O TYR A 6 5.426 1.683 -1.455 1.00 0.00 O ATOM 68 CB TYR A 6 8.823 1.584 -0.683 1.00 0.00 C ATOM 69 CG TYR A 6 10.113 1.044 -1.269 1.00 0.00 C ATOM 70 CD1 TYR A 6 10.090 -0.110 -2.077 1.00 0.00 C ATOM 71 CD2 TYR A 6 11.334 1.695 -1.015 1.00 0.00 C ATOM 72 CE1 TYR A 6 11.281 -0.605 -2.635 1.00 0.00 C ATOM 73 CE2 TYR A 6 12.523 1.206 -1.585 1.00 0.00 C ATOM 74 CZ TYR A 6 12.496 0.059 -2.395 1.00 0.00 C ATOM 75 OH TYR A 6 13.650 -0.417 -2.938 1.00 0.00 O ATOM 0 H TYR A 6 8.918 3.760 -1.889 1.00 0.00 H new ATOM 0 HA TYR A 6 7.638 1.198 -2.445 1.00 0.00 H new ATOM 0 HB2 TYR A 6 9.054 2.439 -0.047 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.379 0.821 -0.043 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.155 -0.615 -2.268 1.00 0.00 H new ATOM 0 HD2 TYR A 6 11.358 2.570 -0.382 1.00 0.00 H new ATOM 0 HE1 TYR A 6 11.263 -1.494 -3.247 1.00 0.00 H new ATOM 0 HE2 TYR A 6 13.458 1.713 -1.400 1.00 0.00 H new ATOM 0 HH TYR A 6 14.398 0.159 -2.675 1.00 0.00 H new ATOM 85 N ARG A 7 6.340 3.291 -0.190 1.00 0.00 N ATOM 86 CA ARG A 7 5.074 3.582 0.507 1.00 0.00 C ATOM 87 C ARG A 7 4.039 4.324 -0.368 1.00 0.00 C ATOM 88 O ARG A 7 2.915 4.542 0.078 1.00 0.00 O ATOM 89 CB ARG A 7 5.324 4.184 1.911 1.00 0.00 C ATOM 90 CG ARG A 7 5.298 5.714 2.112 1.00 0.00 C ATOM 91 CD ARG A 7 3.931 6.427 2.136 1.00 0.00 C ATOM 92 NE ARG A 7 2.855 5.655 2.786 1.00 0.00 N ATOM 93 CZ ARG A 7 2.617 5.524 4.087 1.00 0.00 C ATOM 94 NH1 ARG A 7 3.392 6.081 4.992 1.00 0.00 N ATOM 95 NH2 ARG A 7 1.598 4.820 4.527 1.00 0.00 N ATOM 0 H ARG A 7 7.118 3.896 0.072 1.00 0.00 H new ATOM 0 HA ARG A 7 4.577 2.630 0.694 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.581 3.756 2.584 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.299 3.830 2.246 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.804 5.934 3.052 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.893 6.164 1.317 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.041 7.381 2.652 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.633 6.651 1.112 1.00 0.00 H new ATOM 0 HE ARG A 7 2.217 5.162 2.162 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.201 6.631 4.702 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.184 5.963 5.984 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.972 4.361 3.866 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.434 4.732 5.530 1.00 0.00 H new ATOM 109 N THR A 8 4.404 4.657 -1.616 1.00 0.00 N ATOM 110 CA THR A 8 3.564 5.340 -2.622 1.00 0.00 C ATOM 111 C THR A 8 2.200 4.666 -2.841 1.00 0.00 C ATOM 112 O THR A 8 1.181 5.335 -2.990 1.00 0.00 O ATOM 113 CB THR A 8 4.349 5.460 -3.949 1.00 0.00 C ATOM 114 OG1 THR A 8 3.831 6.496 -4.743 1.00 0.00 O ATOM 115 CG2 THR A 8 4.402 4.188 -4.801 1.00 0.00 C ATOM 0 H THR A 8 5.337 4.449 -1.972 1.00 0.00 H new ATOM 0 HA THR A 8 3.336 6.334 -2.236 1.00 0.00 H new ATOM 0 HB THR A 8 5.370 5.667 -3.629 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.342 6.556 -5.577 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.975 4.381 -5.708 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.879 3.389 -4.233 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.389 3.887 -5.069 1.00 0.00 H new ATOM 123 N ASP A 9 2.176 3.325 -2.790 1.00 0.00 N ATOM 124 CA ASP A 9 0.963 2.502 -2.750 1.00 0.00 C ATOM 125 C ASP A 9 0.349 2.525 -1.337 1.00 0.00 C ATOM 126 O ASP A 9 -0.816 2.874 -1.155 1.00 0.00 O ATOM 127 CB ASP A 9 1.365 1.082 -3.200 1.00 0.00 C ATOM 128 CG ASP A 9 0.268 0.020 -3.054 1.00 0.00 C ATOM 129 OD1 ASP A 9 -0.097 -0.242 -1.889 1.00 0.00 O ATOM 130 OD2 ASP A 9 -0.091 -0.615 -4.074 1.00 0.00 O ATOM 0 H ASP A 9 3.030 2.768 -2.775 1.00 0.00 H new ATOM 0 HA ASP A 9 0.193 2.887 -3.418 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.674 1.122 -4.245 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.234 0.767 -2.622 1.00 0.00 H new ATOM 135 N CYS A 10 1.183 2.259 -0.326 1.00 0.00 N ATOM 136 CA CYS A 10 0.854 2.136 1.100 1.00 0.00 C ATOM 137 C CYS A 10 0.190 3.362 1.764 1.00 0.00 C ATOM 138 O CYS A 10 -0.103 3.320 2.960 1.00 0.00 O ATOM 139 CB CYS A 10 2.125 1.751 1.863 1.00 0.00 C ATOM 140 SG CYS A 10 1.827 0.851 3.406 1.00 0.00 S ATOM 0 H CYS A 10 2.178 2.113 -0.494 1.00 0.00 H new ATOM 0 HA CYS A 10 0.086 1.365 1.153 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.752 1.139 1.215 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.688 2.657 2.088 1.00 0.00 H new ATOM 145 N GLU A 11 -0.030 4.476 1.056 1.00 0.00 N ATOM 146 CA GLU A 11 -0.885 5.584 1.522 1.00 0.00 C ATOM 147 C GLU A 11 -2.343 5.472 1.055 1.00 0.00 C ATOM 148 O GLU A 11 -3.226 5.885 1.809 1.00 0.00 O ATOM 149 CB GLU A 11 -0.249 6.957 1.258 1.00 0.00 C ATOM 150 CG GLU A 11 0.150 7.256 -0.188 1.00 0.00 C ATOM 151 CD GLU A 11 1.271 8.287 -0.190 1.00 0.00 C ATOM 152 OE1 GLU A 11 1.041 9.420 0.284 1.00 0.00 O ATOM 153 OE2 GLU A 11 2.395 7.916 -0.602 1.00 0.00 O ATOM 0 H GLU A 11 0.381 4.639 0.137 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.945 5.489 2.606 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.949 7.726 1.585 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.639 7.048 1.883 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.478 6.343 -0.685 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.708 7.632 -0.745 1.00 0.00 H new ATOM 160 N GLU A 12 -2.647 4.762 -0.050 1.00 0.00 N ATOM 161 CA GLU A 12 -4.030 4.306 -0.330 1.00 0.00 C ATOM 162 C GLU A 12 -4.552 3.446 0.815 1.00 0.00 C ATOM 163 O GLU A 12 -5.670 3.638 1.290 1.00 0.00 O ATOM 164 CB GLU A 12 -4.155 3.476 -1.622 1.00 0.00 C ATOM 165 CG GLU A 12 -4.079 4.307 -2.908 1.00 0.00 C ATOM 166 CD GLU A 12 -5.188 3.939 -3.891 1.00 0.00 C ATOM 167 OE1 GLU A 12 -5.447 2.735 -4.099 1.00 0.00 O ATOM 168 OE2 GLU A 12 -5.850 4.869 -4.403 1.00 0.00 O ATOM 0 H GLU A 12 -1.964 4.493 -0.758 1.00 0.00 H new ATOM 0 HA GLU A 12 -4.614 5.219 -0.446 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.363 2.727 -1.638 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -5.103 2.938 -1.605 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -4.150 5.366 -2.660 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -3.109 4.155 -3.382 1.00 0.00 H new ATOM 175 N LEU A 13 -3.688 2.571 1.332 1.00 0.00 N ATOM 176 CA LEU A 13 -3.944 1.679 2.462 1.00 0.00 C ATOM 177 C LEU A 13 -4.253 2.434 3.778 1.00 0.00 C ATOM 178 O LEU A 13 -4.699 1.806 4.737 1.00 0.00 O ATOM 179 CB LEU A 13 -2.761 0.707 2.634 1.00 0.00 C ATOM 180 CG LEU A 13 -2.681 -0.423 1.583 1.00 0.00 C ATOM 181 CD1 LEU A 13 -2.522 0.076 0.151 1.00 0.00 C ATOM 182 CD2 LEU A 13 -1.497 -1.332 1.915 1.00 0.00 C ATOM 0 H LEU A 13 -2.746 2.460 0.956 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.846 1.112 2.233 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.834 1.279 2.601 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.822 0.257 3.625 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.631 -0.956 1.631 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.473 -0.776 -0.528 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.374 0.702 -0.113 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.604 0.659 0.068 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.434 -2.132 1.177 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.576 -0.750 1.898 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.636 -1.763 2.907 1.00 0.00 H new ATOM 194 N SER A 14 -4.082 3.764 3.810 1.00 0.00 N ATOM 195 CA SER A 14 -4.447 4.632 4.934 1.00 0.00 C ATOM 196 C SER A 14 -5.669 5.535 4.646 1.00 0.00 C ATOM 197 O SER A 14 -6.319 5.990 5.592 1.00 0.00 O ATOM 198 CB SER A 14 -3.222 5.464 5.332 1.00 0.00 C ATOM 199 OG SER A 14 -3.422 6.069 6.593 1.00 0.00 O ATOM 0 H SER A 14 -3.673 4.278 3.030 1.00 0.00 H new ATOM 0 HA SER A 14 -4.755 3.993 5.762 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.338 4.827 5.364 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.036 6.231 4.580 1.00 0.00 H new ATOM 0 HG SER A 14 -2.631 6.595 6.833 1.00 0.00 H new ATOM 205 N GLY A 15 -6.082 5.703 3.378 1.00 0.00 N ATOM 206 CA GLY A 15 -7.225 6.551 2.997 1.00 0.00 C ATOM 207 C GLY A 15 -8.194 5.886 2.016 1.00 0.00 C ATOM 208 O GLY A 15 -9.321 5.570 2.391 1.00 0.00 O ATOM 0 H GLY A 15 -5.629 5.251 2.583 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.772 6.832 3.897 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.849 7.472 2.552 1.00 0.00 H new ATOM 212 N ALA A 16 -7.748 5.608 0.786 1.00 0.00 N ATOM 213 CA ALA A 16 -8.556 4.942 -0.244 1.00 0.00 C ATOM 214 C ALA A 16 -8.963 3.493 0.104 1.00 0.00 C ATOM 215 O ALA A 16 -9.864 2.945 -0.534 1.00 0.00 O ATOM 216 CB ALA A 16 -7.808 4.993 -1.579 1.00 0.00 C ATOM 0 H ALA A 16 -6.806 5.841 0.473 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.496 5.489 -0.310 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -8.403 4.500 -2.348 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.638 6.032 -1.862 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.850 4.483 -1.479 1.00 0.00 H new ATOM 222 N ARG A 17 -8.346 2.886 1.130 1.00 0.00 N ATOM 223 CA ARG A 17 -8.671 1.575 1.711 1.00 0.00 C ATOM 224 C ARG A 17 -10.170 1.226 1.722 1.00 0.00 C ATOM 225 O ARG A 17 -10.520 0.123 1.310 1.00 0.00 O ATOM 226 CB ARG A 17 -8.062 1.427 3.120 1.00 0.00 C ATOM 227 CG ARG A 17 -8.310 2.613 4.069 1.00 0.00 C ATOM 228 CD ARG A 17 -7.906 2.279 5.511 1.00 0.00 C ATOM 229 NE ARG A 17 -7.603 3.503 6.269 1.00 0.00 N ATOM 230 CZ ARG A 17 -7.231 3.592 7.539 1.00 0.00 C ATOM 231 NH1 ARG A 17 -7.266 2.567 8.363 1.00 0.00 N ATOM 232 NH2 ARG A 17 -6.796 4.745 7.988 1.00 0.00 N ATOM 0 H ARG A 17 -7.558 3.326 1.605 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.214 0.848 1.039 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.465 0.524 3.579 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.986 1.281 3.020 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.746 3.479 3.724 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.364 2.888 4.041 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.712 1.733 6.001 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.034 1.624 5.506 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.689 4.383 5.760 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.589 1.658 8.032 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.970 2.682 9.332 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.749 5.550 7.364 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.505 4.836 8.961 1.00 0.00 H new ATOM 246 N THR A 18 -11.047 2.167 2.086 1.00 0.00 N ATOM 247 CA THR A 18 -12.515 2.011 2.117 1.00 0.00 C ATOM 248 C THR A 18 -13.134 1.586 0.770 1.00 0.00 C ATOM 249 O THR A 18 -14.222 1.018 0.747 1.00 0.00 O ATOM 250 CB THR A 18 -13.155 3.339 2.575 1.00 0.00 C ATOM 251 OG1 THR A 18 -12.408 3.909 3.630 1.00 0.00 O ATOM 252 CG2 THR A 18 -14.598 3.196 3.064 1.00 0.00 C ATOM 0 H THR A 18 -10.748 3.097 2.380 1.00 0.00 H new ATOM 0 HA THR A 18 -12.724 1.202 2.817 1.00 0.00 H new ATOM 0 HB THR A 18 -13.155 3.973 1.688 1.00 0.00 H new ATOM 0 HG1 THR A 18 -12.825 4.751 3.908 1.00 0.00 H new ATOM 0 HG21 THR A 18 -14.977 4.171 3.368 1.00 0.00 H new ATOM 0 HG22 THR A 18 -15.217 2.801 2.259 1.00 0.00 H new ATOM 0 HG23 THR A 18 -14.628 2.514 3.914 1.00 0.00 H new ATOM 260 N PHE A 19 -12.421 1.810 -0.341 1.00 0.00 N ATOM 261 CA PHE A 19 -12.789 1.414 -1.704 1.00 0.00 C ATOM 262 C PHE A 19 -11.691 0.557 -2.371 1.00 0.00 C ATOM 263 O PHE A 19 -11.675 0.418 -3.593 1.00 0.00 O ATOM 264 CB PHE A 19 -13.126 2.678 -2.516 1.00 0.00 C ATOM 265 CG PHE A 19 -14.470 3.293 -2.169 1.00 0.00 C ATOM 266 CD1 PHE A 19 -14.584 4.230 -1.123 1.00 0.00 C ATOM 267 CD2 PHE A 19 -15.616 2.923 -2.900 1.00 0.00 C ATOM 268 CE1 PHE A 19 -15.835 4.789 -0.809 1.00 0.00 C ATOM 269 CE2 PHE A 19 -16.867 3.488 -2.591 1.00 0.00 C ATOM 270 CZ PHE A 19 -16.976 4.421 -1.545 1.00 0.00 C ATOM 0 H PHE A 19 -11.526 2.298 -0.311 1.00 0.00 H new ATOM 0 HA PHE A 19 -13.673 0.777 -1.669 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -12.345 3.421 -2.354 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -13.114 2.430 -3.577 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -13.708 4.519 -0.561 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -15.534 2.203 -3.701 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -15.920 5.502 -0.002 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -17.742 3.205 -3.157 1.00 0.00 H new ATOM 0 HZ PHE A 19 -17.936 4.855 -1.307 1.00 0.00 H new ATOM 280 N ARG A 20 -10.774 -0.013 -1.574 1.00 0.00 N ATOM 281 CA ARG A 20 -9.719 -0.936 -2.007 1.00 0.00 C ATOM 282 C ARG A 20 -9.774 -2.205 -1.138 1.00 0.00 C ATOM 283 O ARG A 20 -10.308 -3.218 -1.574 1.00 0.00 O ATOM 284 CB ARG A 20 -8.319 -0.272 -1.924 1.00 0.00 C ATOM 285 CG ARG A 20 -7.810 0.515 -3.142 1.00 0.00 C ATOM 286 CD ARG A 20 -8.803 1.550 -3.659 1.00 0.00 C ATOM 287 NE ARG A 20 -8.167 2.612 -4.441 1.00 0.00 N ATOM 288 CZ ARG A 20 -8.806 3.485 -5.207 1.00 0.00 C ATOM 289 NH1 ARG A 20 -10.089 3.354 -5.485 1.00 0.00 N ATOM 290 NH2 ARG A 20 -8.161 4.519 -5.689 1.00 0.00 N ATOM 0 H ARG A 20 -10.748 0.165 -0.570 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.887 -1.202 -3.051 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.323 0.405 -1.069 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.592 -1.055 -1.707 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.880 1.017 -2.877 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.577 -0.185 -3.944 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.552 1.051 -4.275 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.330 1.994 -2.814 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.151 2.686 -4.392 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.615 2.566 -5.107 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.555 4.041 -6.077 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.172 4.649 -5.474 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.648 5.194 -6.279 1.00 0.00 H new ATOM 304 N LEU A 21 -9.210 -2.148 0.078 1.00 0.00 N ATOM 305 CA LEU A 21 -8.951 -3.205 1.072 1.00 0.00 C ATOM 306 C LEU A 21 -8.492 -4.620 0.619 1.00 0.00 C ATOM 307 O LEU A 21 -8.128 -5.420 1.476 1.00 0.00 O ATOM 308 CB LEU A 21 -10.066 -3.205 2.137 1.00 0.00 C ATOM 309 CG LEU A 21 -11.507 -3.468 1.655 1.00 0.00 C ATOM 310 CD1 LEU A 21 -11.712 -4.895 1.142 1.00 0.00 C ATOM 311 CD2 LEU A 21 -12.461 -3.236 2.830 1.00 0.00 C ATOM 0 H LEU A 21 -8.884 -1.249 0.433 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.998 -2.901 1.506 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.818 -3.959 2.884 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.050 -2.239 2.641 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.705 -2.788 0.826 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -12.745 -5.020 0.817 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.042 -5.079 0.302 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.495 -5.604 1.941 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -13.486 -3.418 2.508 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.210 -3.918 3.643 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -12.367 -2.207 3.178 1.00 0.00 H new ATOM 323 N ALA A 22 -8.414 -4.912 -0.684 1.00 0.00 N ATOM 324 CA ALA A 22 -7.795 -6.119 -1.242 1.00 0.00 C ATOM 325 C ALA A 22 -6.911 -5.859 -2.488 1.00 0.00 C ATOM 326 O ALA A 22 -5.766 -6.308 -2.457 1.00 0.00 O ATOM 327 CB ALA A 22 -8.869 -7.188 -1.489 1.00 0.00 C ATOM 0 H ALA A 22 -8.792 -4.295 -1.402 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.093 -6.494 -0.497 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.404 -8.082 -1.903 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.358 -7.437 -0.547 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.609 -6.805 -2.192 1.00 0.00 H new ATOM 333 N PRO A 23 -7.324 -5.100 -3.538 1.00 0.00 N ATOM 334 CA PRO A 23 -6.489 -4.819 -4.718 1.00 0.00 C ATOM 335 C PRO A 23 -5.147 -4.130 -4.430 1.00 0.00 C ATOM 336 O PRO A 23 -4.217 -4.272 -5.217 1.00 0.00 O ATOM 337 CB PRO A 23 -7.339 -3.952 -5.657 1.00 0.00 C ATOM 338 CG PRO A 23 -8.768 -4.286 -5.249 1.00 0.00 C ATOM 339 CD PRO A 23 -8.626 -4.485 -3.745 1.00 0.00 C ATOM 0 HA PRO A 23 -6.202 -5.775 -5.156 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.122 -2.891 -5.530 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.153 -4.192 -6.704 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.461 -3.480 -5.491 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.136 -5.183 -5.747 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.695 -3.533 -3.218 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.423 -5.121 -3.360 1.00 0.00 H new ATOM 347 N ALA A 24 -5.053 -3.403 -3.310 1.00 0.00 N ATOM 348 CA ALA A 24 -3.847 -2.673 -2.895 1.00 0.00 C ATOM 349 C ALA A 24 -3.215 -3.228 -1.600 1.00 0.00 C ATOM 350 O ALA A 24 -2.022 -3.058 -1.359 1.00 0.00 O ATOM 351 CB ALA A 24 -4.193 -1.186 -2.774 1.00 0.00 C ATOM 0 H ALA A 24 -5.827 -3.303 -2.654 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.081 -2.811 -3.658 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.307 -0.630 -2.466 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.539 -0.813 -3.738 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.980 -1.055 -2.031 1.00 0.00 H new ATOM 357 N GLN A 25 -3.952 -4.026 -0.808 1.00 0.00 N ATOM 358 CA GLN A 25 -3.425 -4.769 0.360 1.00 0.00 C ATOM 359 C GLN A 25 -2.512 -5.955 -0.038 1.00 0.00 C ATOM 360 O GLN A 25 -2.382 -6.925 0.703 1.00 0.00 O ATOM 361 CB GLN A 25 -4.587 -5.204 1.278 1.00 0.00 C ATOM 362 CG GLN A 25 -5.186 -4.028 2.069 1.00 0.00 C ATOM 363 CD GLN A 25 -4.267 -3.479 3.148 1.00 0.00 C ATOM 364 OE1 GLN A 25 -3.230 -4.042 3.480 1.00 0.00 O ATOM 365 NE2 GLN A 25 -4.646 -2.366 3.750 1.00 0.00 N ATOM 0 H GLN A 25 -4.949 -4.178 -0.961 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.780 -4.091 0.920 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.368 -5.667 0.675 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.231 -5.962 1.975 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.435 -3.225 1.375 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.119 -4.351 2.530 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.510 -1.903 3.469 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.075 -1.970 4.496 1.00 0.00 H new ATOM 374 N TRP A 26 -1.862 -5.837 -1.198 1.00 0.00 N ATOM 375 CA TRP A 26 -1.043 -6.829 -1.895 1.00 0.00 C ATOM 376 C TRP A 26 0.279 -6.199 -2.406 1.00 0.00 C ATOM 377 O TRP A 26 0.933 -6.704 -3.316 1.00 0.00 O ATOM 378 CB TRP A 26 -1.898 -7.427 -3.023 1.00 0.00 C ATOM 379 CG TRP A 26 -1.344 -8.666 -3.653 1.00 0.00 C ATOM 380 CD1 TRP A 26 -0.745 -8.735 -4.862 1.00 0.00 C ATOM 381 CD2 TRP A 26 -1.269 -10.014 -3.095 1.00 0.00 C ATOM 382 NE1 TRP A 26 -0.307 -10.022 -5.093 1.00 0.00 N ATOM 383 CE2 TRP A 26 -0.602 -10.854 -4.035 1.00 0.00 C ATOM 384 CE3 TRP A 26 -1.679 -10.605 -1.879 1.00 0.00 C ATOM 385 CZ2 TRP A 26 -0.362 -12.216 -3.790 1.00 0.00 C ATOM 386 CZ3 TRP A 26 -1.442 -11.971 -1.622 1.00 0.00 C ATOM 387 CH2 TRP A 26 -0.790 -12.775 -2.574 1.00 0.00 C ATOM 0 H TRP A 26 -1.900 -4.962 -1.721 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.739 -7.629 -1.219 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.888 -7.652 -2.627 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -2.029 -6.672 -3.798 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.627 -7.907 -5.545 1.00 0.00 H new ATOM 0 HE1 TRP A 26 0.175 -10.321 -5.941 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -2.181 -10.002 -1.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.144 -12.824 -4.525 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -1.764 -12.403 -0.686 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -0.618 -13.822 -2.371 1.00 0.00 H new ATOM 398 N SER A 27 0.661 -5.055 -1.820 1.00 0.00 N ATOM 399 CA SER A 27 1.846 -4.281 -2.198 1.00 0.00 C ATOM 400 C SER A 27 2.713 -3.981 -0.968 1.00 0.00 C ATOM 401 O SER A 27 3.768 -4.582 -0.792 1.00 0.00 O ATOM 402 CB SER A 27 1.424 -2.953 -2.834 1.00 0.00 C ATOM 403 OG SER A 27 0.669 -3.054 -4.021 1.00 0.00 O ATOM 0 H SER A 27 0.139 -4.634 -1.051 1.00 0.00 H new ATOM 0 HA SER A 27 2.421 -4.872 -2.911 1.00 0.00 H new ATOM 0 HB2 SER A 27 0.843 -2.390 -2.103 1.00 0.00 H new ATOM 0 HB3 SER A 27 2.321 -2.371 -3.045 1.00 0.00 H new ATOM 0 HG SER A 27 0.017 -2.323 -4.057 1.00 0.00 H new ATOM 409 N CYS A 28 2.263 -3.091 -0.071 1.00 0.00 N ATOM 410 CA CYS A 28 3.075 -2.591 1.045 1.00 0.00 C ATOM 411 C CYS A 28 3.714 -3.705 1.891 1.00 0.00 C ATOM 412 O CYS A 28 4.910 -3.688 2.183 1.00 0.00 O ATOM 413 CB CYS A 28 2.177 -1.692 1.893 1.00 0.00 C ATOM 414 SG CYS A 28 3.027 -0.773 3.196 1.00 0.00 S ATOM 0 H CYS A 28 1.322 -2.697 -0.101 1.00 0.00 H new ATOM 0 HA CYS A 28 3.922 -2.035 0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.676 -0.981 1.236 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.401 -2.306 2.350 1.00 0.00 H new ATOM 419 N ARG A 29 2.910 -4.724 2.204 1.00 0.00 N ATOM 420 CA ARG A 29 3.286 -5.902 2.981 1.00 0.00 C ATOM 421 C ARG A 29 4.253 -6.884 2.278 1.00 0.00 C ATOM 422 O ARG A 29 4.627 -7.874 2.903 1.00 0.00 O ATOM 423 CB ARG A 29 1.995 -6.607 3.446 1.00 0.00 C ATOM 424 CG ARG A 29 1.119 -7.136 2.293 1.00 0.00 C ATOM 425 CD ARG A 29 -0.138 -7.859 2.796 1.00 0.00 C ATOM 426 NE ARG A 29 -1.103 -6.936 3.432 1.00 0.00 N ATOM 427 CZ ARG A 29 -1.592 -6.994 4.667 1.00 0.00 C ATOM 428 NH1 ARG A 29 -1.262 -7.945 5.513 1.00 0.00 N ATOM 429 NH2 ARG A 29 -2.437 -6.082 5.088 1.00 0.00 N ATOM 0 H ARG A 29 1.934 -4.749 1.908 1.00 0.00 H new ATOM 0 HA ARG A 29 3.869 -5.548 3.831 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.262 -7.439 4.097 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.408 -5.910 4.044 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.825 -6.304 1.653 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.706 -7.819 1.678 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.621 -8.366 1.961 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.151 -8.628 3.512 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.433 -6.163 2.854 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.608 -8.675 5.230 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.660 -7.953 6.452 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.721 -5.325 4.467 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.809 -6.131 6.036 1.00 0.00 H new ATOM 443 N GLU A 30 4.647 -6.651 1.011 1.00 0.00 N ATOM 444 CA GLU A 30 5.409 -7.639 0.209 1.00 0.00 C ATOM 445 C GLU A 30 6.355 -7.071 -0.856 1.00 0.00 C ATOM 446 O GLU A 30 7.457 -7.593 -0.994 1.00 0.00 O ATOM 447 CB GLU A 30 4.444 -8.666 -0.411 1.00 0.00 C ATOM 448 CG GLU A 30 3.372 -8.072 -1.330 1.00 0.00 C ATOM 449 CD GLU A 30 2.227 -9.061 -1.454 1.00 0.00 C ATOM 450 OE1 GLU A 30 2.354 -9.983 -2.290 1.00 0.00 O ATOM 451 OE2 GLU A 30 1.264 -8.895 -0.674 1.00 0.00 O ATOM 0 H GLU A 30 4.450 -5.782 0.515 1.00 0.00 H new ATOM 0 HA GLU A 30 6.082 -8.113 0.924 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.026 -9.393 -0.978 1.00 0.00 H new ATOM 0 HB3 GLU A 30 3.950 -9.211 0.394 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.011 -7.126 -0.926 1.00 0.00 H new ATOM 0 HG3 GLU A 30 3.794 -7.859 -2.312 1.00 0.00 H new ATOM 458 N THR A 31 6.019 -5.959 -1.520 1.00 0.00 N ATOM 459 CA THR A 31 6.919 -5.222 -2.431 1.00 0.00 C ATOM 460 C THR A 31 8.201 -4.761 -1.718 1.00 0.00 C ATOM 461 O THR A 31 9.260 -4.667 -2.334 1.00 0.00 O ATOM 462 CB THR A 31 6.196 -3.994 -3.028 1.00 0.00 C ATOM 463 OG1 THR A 31 5.021 -4.387 -3.696 1.00 0.00 O ATOM 464 CG2 THR A 31 7.031 -3.201 -4.039 1.00 0.00 C ATOM 0 H THR A 31 5.096 -5.533 -1.441 1.00 0.00 H new ATOM 0 HA THR A 31 7.199 -5.908 -3.230 1.00 0.00 H new ATOM 0 HB THR A 31 5.991 -3.355 -2.169 1.00 0.00 H new ATOM 0 HG1 THR A 31 4.575 -3.597 -4.066 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.449 -2.357 -4.409 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.936 -2.834 -3.555 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.303 -3.848 -4.873 1.00 0.00 H new ATOM 472 N PHE A 32 8.099 -4.497 -0.409 1.00 0.00 N ATOM 473 CA PHE A 32 9.227 -4.184 0.477 1.00 0.00 C ATOM 474 C PHE A 32 9.081 -4.764 1.899 1.00 0.00 C ATOM 475 O PHE A 32 9.924 -4.496 2.748 1.00 0.00 O ATOM 476 CB PHE A 32 9.445 -2.665 0.497 1.00 0.00 C ATOM 477 CG PHE A 32 8.285 -1.846 1.037 1.00 0.00 C ATOM 478 CD1 PHE A 32 7.210 -1.494 0.195 1.00 0.00 C ATOM 479 CD2 PHE A 32 8.298 -1.398 2.372 1.00 0.00 C ATOM 480 CE1 PHE A 32 6.178 -0.669 0.676 1.00 0.00 C ATOM 481 CE2 PHE A 32 7.265 -0.574 2.851 1.00 0.00 C ATOM 482 CZ PHE A 32 6.216 -0.195 1.998 1.00 0.00 C ATOM 0 H PHE A 32 7.202 -4.495 0.077 1.00 0.00 H new ATOM 0 HA PHE A 32 10.111 -4.675 0.071 1.00 0.00 H new ATOM 0 HB2 PHE A 32 10.329 -2.450 1.097 1.00 0.00 H new ATOM 0 HB3 PHE A 32 9.660 -2.333 -0.519 1.00 0.00 H new ATOM 0 HD1 PHE A 32 7.179 -1.859 -0.821 1.00 0.00 H new ATOM 0 HD2 PHE A 32 9.104 -1.688 3.030 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.356 -0.400 0.029 1.00 0.00 H new ATOM 0 HE2 PHE A 32 7.278 -0.232 3.875 1.00 0.00 H new ATOM 0 HZ PHE A 32 5.438 0.461 2.358 1.00 0.00 H new ATOM 492 N GLN A 33 8.060 -5.605 2.140 1.00 0.00 N ATOM 493 CA GLN A 33 7.810 -6.302 3.415 1.00 0.00 C ATOM 494 C GLN A 33 7.462 -5.368 4.599 1.00 0.00 C ATOM 495 O GLN A 33 7.790 -5.681 5.743 1.00 0.00 O ATOM 496 CB GLN A 33 8.944 -7.306 3.728 1.00 0.00 C ATOM 497 CG GLN A 33 9.208 -8.298 2.581 1.00 0.00 C ATOM 498 CD GLN A 33 10.450 -9.123 2.848 1.00 0.00 C ATOM 499 OE1 GLN A 33 10.379 -10.294 3.185 1.00 0.00 O ATOM 500 NE2 GLN A 33 11.623 -8.532 2.701 1.00 0.00 N ATOM 0 H GLN A 33 7.363 -5.826 1.429 1.00 0.00 H new ATOM 0 HA GLN A 33 6.895 -6.878 3.276 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.860 -6.755 3.941 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.689 -7.863 4.630 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.348 -8.958 2.461 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.324 -7.753 1.644 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.669 -7.553 2.419 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.482 -9.055 2.870 1.00 0.00 H new ATOM 509 N ALA A 34 6.736 -4.275 4.306 1.00 0.00 N ATOM 510 CA ALA A 34 6.311 -3.205 5.223 1.00 0.00 C ATOM 511 C ALA A 34 7.447 -2.393 5.884 1.00 0.00 C ATOM 512 O ALA A 34 8.615 -2.529 5.458 1.00 0.00 O ATOM 513 CB ALA A 34 5.303 -3.767 6.237 1.00 0.00 C ATOM 514 OXT ALA A 34 7.107 -1.570 6.765 1.00 0.00 O ATOM 0 H ALA A 34 6.408 -4.105 3.355 1.00 0.00 H new ATOM 0 HA ALA A 34 5.822 -2.451 4.605 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.989 -2.974 6.916 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.434 -4.157 5.708 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.770 -4.569 6.808 1.00 0.00 H new TER 520 ALA A 34