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 Set 1.1: A 2 SER OG : rot -78:sc= 1.25 USER MOD Set 1.2: A 8 THR OG1 : rot 180:sc= 1.14 USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0946 (180deg=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 14 SER OG : rot -38:sc= 0.0128 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0344 USER MOD Single : A 25 GLN : amide:sc= 0.867 K(o=0.87,f=-5.1!) USER MOD Single : A 27 SER OG : rot -174:sc= 1.24 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 4.289 11.637 1.083 1.00 0.00 N ATOM 2 CA GLY A 1 4.053 10.266 0.594 1.00 0.00 C ATOM 3 C GLY A 1 5.287 9.691 -0.079 1.00 0.00 C ATOM 4 O GLY A 1 6.380 10.216 0.102 1.00 0.00 O ATOM 0 H1 GLY A 1 4.033 11.696 2.089 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.294 11.879 0.967 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.707 12.305 0.538 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.762 9.627 1.428 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.222 10.269 -0.111 1.00 0.00 H new ATOM 10 N SER A 2 5.084 8.634 -0.859 1.00 0.00 N ATOM 11 CA SER A 2 5.971 8.126 -1.914 1.00 0.00 C ATOM 12 C SER A 2 7.437 7.819 -1.549 1.00 0.00 C ATOM 13 O SER A 2 8.291 7.860 -2.433 1.00 0.00 O ATOM 14 CB SER A 2 5.857 9.008 -3.172 1.00 0.00 C ATOM 15 OG SER A 2 4.508 9.197 -3.558 1.00 0.00 O ATOM 0 H SER A 2 4.240 8.068 -0.769 1.00 0.00 H new ATOM 0 HA SER A 2 5.590 7.123 -2.107 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.320 9.976 -2.981 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.409 8.547 -3.991 1.00 0.00 H new ATOM 0 HG SER A 2 4.184 8.395 -4.020 1.00 0.00 H new ATOM 21 N TYR A 3 7.722 7.453 -0.286 1.00 0.00 N ATOM 22 CA TYR A 3 9.016 6.926 0.200 1.00 0.00 C ATOM 23 C TYR A 3 9.682 5.989 -0.828 1.00 0.00 C ATOM 24 O TYR A 3 9.230 4.855 -0.990 1.00 0.00 O ATOM 25 CB TYR A 3 8.806 6.204 1.545 1.00 0.00 C ATOM 26 CG TYR A 3 10.066 5.650 2.193 1.00 0.00 C ATOM 27 CD1 TYR A 3 10.529 4.357 1.869 1.00 0.00 C ATOM 28 CD2 TYR A 3 10.765 6.417 3.146 1.00 0.00 C ATOM 29 CE1 TYR A 3 11.689 3.846 2.476 1.00 0.00 C ATOM 30 CE2 TYR A 3 11.920 5.897 3.764 1.00 0.00 C ATOM 31 CZ TYR A 3 12.383 4.613 3.426 1.00 0.00 C ATOM 32 OH TYR A 3 13.497 4.103 4.019 1.00 0.00 O ATOM 0 H TYR A 3 7.028 7.518 0.459 1.00 0.00 H new ATOM 0 HA TYR A 3 9.693 7.768 0.343 1.00 0.00 H new ATOM 0 HB2 TYR A 3 8.335 6.898 2.241 1.00 0.00 H new ATOM 0 HB3 TYR A 3 8.106 5.383 1.392 1.00 0.00 H new ATOM 0 HD1 TYR A 3 9.989 3.757 1.151 1.00 0.00 H new ATOM 0 HD2 TYR A 3 10.415 7.406 3.404 1.00 0.00 H new ATOM 0 HE1 TYR A 3 12.047 2.862 2.212 1.00 0.00 H new ATOM 0 HE2 TYR A 3 12.450 6.485 4.498 1.00 0.00 H new ATOM 0 HH TYR A 3 13.860 4.758 4.651 1.00 0.00 H new ATOM 42 N ASP A 4 10.684 6.508 -1.555 1.00 0.00 N ATOM 43 CA ASP A 4 11.332 5.930 -2.748 1.00 0.00 C ATOM 44 C ASP A 4 10.411 5.063 -3.637 1.00 0.00 C ATOM 45 O ASP A 4 10.748 3.952 -4.030 1.00 0.00 O ATOM 46 CB ASP A 4 12.655 5.246 -2.340 1.00 0.00 C ATOM 47 CG ASP A 4 13.574 4.920 -3.528 1.00 0.00 C ATOM 48 OD1 ASP A 4 13.670 5.776 -4.438 1.00 0.00 O ATOM 49 OD2 ASP A 4 14.212 3.844 -3.480 1.00 0.00 O ATOM 0 H ASP A 4 11.094 7.409 -1.308 1.00 0.00 H new ATOM 0 HA ASP A 4 11.572 6.755 -3.419 1.00 0.00 H new ATOM 0 HB2 ASP A 4 13.190 5.894 -1.646 1.00 0.00 H new ATOM 0 HB3 ASP A 4 12.427 4.324 -1.805 1.00 0.00 H new ATOM 54 N ALA A 5 9.194 5.558 -3.888 1.00 0.00 N ATOM 55 CA ALA A 5 8.103 4.872 -4.598 1.00 0.00 C ATOM 56 C ALA A 5 7.605 3.536 -3.987 1.00 0.00 C ATOM 57 O ALA A 5 6.741 2.892 -4.577 1.00 0.00 O ATOM 58 CB ALA A 5 8.455 4.746 -6.088 1.00 0.00 C ATOM 0 H ALA A 5 8.927 6.495 -3.587 1.00 0.00 H new ATOM 0 HA ALA A 5 7.230 5.513 -4.472 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.645 4.238 -6.611 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.595 5.739 -6.514 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.375 4.171 -6.197 1.00 0.00 H new ATOM 64 N TYR A 6 8.068 3.134 -2.796 1.00 0.00 N ATOM 65 CA TYR A 6 7.584 1.947 -2.081 1.00 0.00 C ATOM 66 C TYR A 6 6.272 2.221 -1.333 1.00 0.00 C ATOM 67 O TYR A 6 5.279 1.529 -1.556 1.00 0.00 O ATOM 68 CB TYR A 6 8.652 1.456 -1.093 1.00 0.00 C ATOM 69 CG TYR A 6 9.842 0.777 -1.739 1.00 0.00 C ATOM 70 CD1 TYR A 6 9.795 -0.601 -2.028 1.00 0.00 C ATOM 71 CD2 TYR A 6 10.998 1.513 -2.053 1.00 0.00 C ATOM 72 CE1 TYR A 6 10.898 -1.237 -2.624 1.00 0.00 C ATOM 73 CE2 TYR A 6 12.095 0.882 -2.665 1.00 0.00 C ATOM 74 CZ TYR A 6 12.046 -0.493 -2.948 1.00 0.00 C ATOM 75 OH TYR A 6 13.111 -1.105 -3.535 1.00 0.00 O ATOM 0 H TYR A 6 8.802 3.634 -2.294 1.00 0.00 H new ATOM 0 HA TYR A 6 7.387 1.175 -2.825 1.00 0.00 H new ATOM 0 HB2 TYR A 6 9.007 2.306 -0.510 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.189 0.760 -0.393 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.909 -1.171 -1.791 1.00 0.00 H new ATOM 0 HD2 TYR A 6 11.043 2.567 -1.823 1.00 0.00 H new ATOM 0 HE1 TYR A 6 10.863 -2.296 -2.833 1.00 0.00 H new ATOM 0 HE2 TYR A 6 12.975 1.454 -2.918 1.00 0.00 H new ATOM 0 HH TYR A 6 13.820 -0.447 -3.693 1.00 0.00 H new ATOM 85 N ARG A 7 6.227 3.253 -0.476 1.00 0.00 N ATOM 86 CA ARG A 7 5.005 3.557 0.296 1.00 0.00 C ATOM 87 C ARG A 7 3.969 4.363 -0.514 1.00 0.00 C ATOM 88 O ARG A 7 2.866 4.601 -0.025 1.00 0.00 O ATOM 89 CB ARG A 7 5.330 4.088 1.715 1.00 0.00 C ATOM 90 CG ARG A 7 5.289 5.602 2.019 1.00 0.00 C ATOM 91 CD ARG A 7 3.921 6.304 2.158 1.00 0.00 C ATOM 92 NE ARG A 7 2.865 5.489 2.792 1.00 0.00 N ATOM 93 CZ ARG A 7 2.677 5.266 4.090 1.00 0.00 C ATOM 94 NH1 ARG A 7 3.512 5.720 5.000 1.00 0.00 N ATOM 95 NH2 ARG A 7 1.648 4.574 4.527 1.00 0.00 N ATOM 0 H ARG A 7 7.008 3.884 -0.299 1.00 0.00 H new ATOM 0 HA ARG A 7 4.485 2.618 0.484 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.639 3.604 2.405 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.331 3.737 1.967 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.838 5.766 2.946 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.840 6.111 1.228 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.054 7.216 2.740 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.581 6.605 1.167 1.00 0.00 H new ATOM 0 HE ARG A 7 2.200 5.044 2.159 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.330 6.259 4.717 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.341 5.533 5.988 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.971 4.194 3.865 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.527 4.417 5.528 1.00 0.00 H new ATOM 109 N THR A 8 4.287 4.720 -1.770 1.00 0.00 N ATOM 110 CA THR A 8 3.383 5.443 -2.686 1.00 0.00 C ATOM 111 C THR A 8 2.045 4.732 -2.940 1.00 0.00 C ATOM 112 O THR A 8 1.055 5.394 -3.232 1.00 0.00 O ATOM 113 CB THR A 8 4.084 5.764 -4.025 1.00 0.00 C ATOM 114 OG1 THR A 8 3.516 6.929 -4.586 1.00 0.00 O ATOM 115 CG2 THR A 8 4.048 4.640 -5.063 1.00 0.00 C ATOM 0 H THR A 8 5.195 4.511 -2.186 1.00 0.00 H new ATOM 0 HA THR A 8 3.139 6.373 -2.172 1.00 0.00 H new ATOM 0 HB THR A 8 5.136 5.904 -3.775 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.961 7.134 -5.435 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.566 4.962 -5.966 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.540 3.756 -4.659 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.012 4.400 -5.304 1.00 0.00 H new ATOM 123 N ASP A 9 2.031 3.397 -2.827 1.00 0.00 N ATOM 124 CA ASP A 9 0.828 2.565 -2.742 1.00 0.00 C ATOM 125 C ASP A 9 0.272 2.571 -1.310 1.00 0.00 C ATOM 126 O ASP A 9 -0.885 2.908 -1.076 1.00 0.00 O ATOM 127 CB ASP A 9 1.236 1.147 -3.195 1.00 0.00 C ATOM 128 CG ASP A 9 0.195 0.044 -2.936 1.00 0.00 C ATOM 129 OD1 ASP A 9 -0.057 -0.213 -1.737 1.00 0.00 O ATOM 130 OD2 ASP A 9 -0.233 -0.617 -3.913 1.00 0.00 O ATOM 0 H ASP A 9 2.890 2.849 -2.791 1.00 0.00 H new ATOM 0 HA ASP A 9 0.032 2.947 -3.381 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.453 1.174 -4.263 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.162 0.875 -2.688 1.00 0.00 H new ATOM 135 N CYS A 10 1.143 2.299 -0.334 1.00 0.00 N ATOM 136 CA CYS A 10 0.834 2.160 1.089 1.00 0.00 C ATOM 137 C CYS A 10 0.168 3.376 1.772 1.00 0.00 C ATOM 138 O CYS A 10 -0.230 3.280 2.934 1.00 0.00 O ATOM 139 CB CYS A 10 2.118 1.798 1.840 1.00 0.00 C ATOM 140 SG CYS A 10 1.838 0.907 3.389 1.00 0.00 S ATOM 0 H CYS A 10 2.135 2.163 -0.527 1.00 0.00 H new ATOM 0 HA CYS A 10 0.080 1.374 1.138 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.747 1.189 1.191 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.672 2.712 2.054 1.00 0.00 H new ATOM 145 N GLU A 11 0.087 4.549 1.131 1.00 0.00 N ATOM 146 CA GLU A 11 -0.756 5.664 1.611 1.00 0.00 C ATOM 147 C GLU A 11 -2.233 5.540 1.213 1.00 0.00 C ATOM 148 O GLU A 11 -3.086 5.968 1.991 1.00 0.00 O ATOM 149 CB GLU A 11 -0.142 7.039 1.308 1.00 0.00 C ATOM 150 CG GLU A 11 0.237 7.334 -0.145 1.00 0.00 C ATOM 151 CD GLU A 11 1.358 8.363 -0.154 1.00 0.00 C ATOM 152 OE1 GLU A 11 1.114 9.519 0.253 1.00 0.00 O ATOM 153 OE2 GLU A 11 2.494 7.970 -0.494 1.00 0.00 O ATOM 0 H GLU A 11 0.597 4.756 0.272 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.767 5.581 2.698 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.848 7.803 1.634 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.753 7.151 1.919 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.558 6.420 -0.645 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.627 7.711 -0.693 1.00 0.00 H new ATOM 160 N GLU A 12 -2.579 4.805 0.139 1.00 0.00 N ATOM 161 CA GLU A 12 -3.973 4.367 -0.108 1.00 0.00 C ATOM 162 C GLU A 12 -4.481 3.485 1.029 1.00 0.00 C ATOM 163 O GLU A 12 -5.588 3.685 1.533 1.00 0.00 O ATOM 164 CB GLU A 12 -4.133 3.579 -1.420 1.00 0.00 C ATOM 165 CG GLU A 12 -3.959 4.442 -2.677 1.00 0.00 C ATOM 166 CD GLU A 12 -5.087 4.193 -3.667 1.00 0.00 C ATOM 167 OE1 GLU A 12 -5.348 3.019 -4.003 1.00 0.00 O ATOM 168 OE2 GLU A 12 -5.762 5.170 -4.054 1.00 0.00 O ATOM 0 H GLU A 12 -1.915 4.500 -0.573 1.00 0.00 H new ATOM 0 HA GLU A 12 -4.556 5.286 -0.176 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.403 2.770 -1.440 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -5.120 3.118 -1.439 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -3.939 5.496 -2.400 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -3.001 4.218 -3.147 1.00 0.00 H new ATOM 175 N LEU A 13 -3.617 2.590 1.514 1.00 0.00 N ATOM 176 CA LEU A 13 -3.844 1.716 2.672 1.00 0.00 C ATOM 177 C LEU A 13 -4.055 2.503 3.990 1.00 0.00 C ATOM 178 O LEU A 13 -4.447 1.916 5.001 1.00 0.00 O ATOM 179 CB LEU A 13 -2.686 0.702 2.797 1.00 0.00 C ATOM 180 CG LEU A 13 -2.676 -0.440 1.760 1.00 0.00 C ATOM 181 CD1 LEU A 13 -2.593 0.031 0.310 1.00 0.00 C ATOM 182 CD2 LEU A 13 -1.480 -1.358 2.023 1.00 0.00 C ATOM 0 H LEU A 13 -2.699 2.447 1.093 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.774 1.175 2.499 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.744 1.245 2.720 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.720 0.262 3.794 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.629 -0.956 1.881 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.591 -0.834 -0.354 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.453 0.661 0.082 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.676 0.602 0.165 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.473 -2.165 1.290 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.556 -0.785 1.941 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.558 -1.779 3.025 1.00 0.00 H new ATOM 194 N SER A 14 -3.869 3.830 3.970 1.00 0.00 N ATOM 195 CA SER A 14 -4.151 4.733 5.083 1.00 0.00 C ATOM 196 C SER A 14 -5.449 5.560 4.900 1.00 0.00 C ATOM 197 O SER A 14 -5.889 6.210 5.847 1.00 0.00 O ATOM 198 CB SER A 14 -2.929 5.638 5.311 1.00 0.00 C ATOM 199 OG SER A 14 -2.907 6.117 6.642 1.00 0.00 O ATOM 0 H SER A 14 -3.506 4.315 3.150 1.00 0.00 H new ATOM 0 HA SER A 14 -4.333 4.123 5.968 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.014 5.083 5.103 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.957 6.478 4.617 1.00 0.00 H new ATOM 0 HG SER A 14 -3.821 6.323 6.931 1.00 0.00 H new ATOM 205 N GLY A 15 -6.119 5.501 3.733 1.00 0.00 N ATOM 206 CA GLY A 15 -7.333 6.298 3.478 1.00 0.00 C ATOM 207 C GLY A 15 -8.249 5.776 2.364 1.00 0.00 C ATOM 208 O GLY A 15 -9.407 5.457 2.633 1.00 0.00 O ATOM 0 H GLY A 15 -5.839 4.909 2.951 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.910 6.353 4.401 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.032 7.315 3.229 1.00 0.00 H new ATOM 212 N ALA A 16 -7.734 5.609 1.140 1.00 0.00 N ATOM 213 CA ALA A 16 -8.491 5.030 0.019 1.00 0.00 C ATOM 214 C ALA A 16 -8.872 3.546 0.225 1.00 0.00 C ATOM 215 O ALA A 16 -9.750 3.035 -0.471 1.00 0.00 O ATOM 216 CB ALA A 16 -7.708 5.221 -1.283 1.00 0.00 C ATOM 0 H ALA A 16 -6.779 5.871 0.897 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.438 5.567 -0.036 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -8.270 4.791 -2.112 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.554 6.285 -1.462 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.742 4.723 -1.203 1.00 0.00 H new ATOM 222 N ARG A 17 -8.258 2.876 1.211 1.00 0.00 N ATOM 223 CA ARG A 17 -8.574 1.533 1.715 1.00 0.00 C ATOM 224 C ARG A 17 -10.068 1.164 1.687 1.00 0.00 C ATOM 225 O ARG A 17 -10.403 0.070 1.237 1.00 0.00 O ATOM 226 CB ARG A 17 -7.981 1.358 3.127 1.00 0.00 C ATOM 227 CG ARG A 17 -8.551 2.324 4.183 1.00 0.00 C ATOM 228 CD ARG A 17 -7.804 2.191 5.507 1.00 0.00 C ATOM 229 NE ARG A 17 -8.158 3.282 6.426 1.00 0.00 N ATOM 230 CZ ARG A 17 -7.359 3.821 7.342 1.00 0.00 C ATOM 231 NH1 ARG A 17 -6.135 3.384 7.553 1.00 0.00 N ATOM 232 NH2 ARG A 17 -7.785 4.829 8.070 1.00 0.00 N ATOM 0 H ARG A 17 -7.471 3.289 1.713 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.110 0.832 1.021 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.157 0.334 3.457 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.901 1.495 3.073 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.476 3.349 3.821 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.610 2.117 4.337 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.042 1.232 5.967 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.729 2.199 5.324 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.103 3.660 6.355 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.770 2.606 7.004 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.552 3.824 8.265 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.727 5.196 7.932 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.174 5.244 8.773 1.00 0.00 H new ATOM 246 N THR A 18 -10.961 2.088 2.067 1.00 0.00 N ATOM 247 CA THR A 18 -12.424 1.923 2.085 1.00 0.00 C ATOM 248 C THR A 18 -13.027 1.548 0.718 1.00 0.00 C ATOM 249 O THR A 18 -14.113 0.978 0.660 1.00 0.00 O ATOM 250 CB THR A 18 -13.073 3.230 2.589 1.00 0.00 C ATOM 251 OG1 THR A 18 -12.345 3.748 3.682 1.00 0.00 O ATOM 252 CG2 THR A 18 -14.527 3.072 3.034 1.00 0.00 C ATOM 0 H THR A 18 -10.672 3.013 2.385 1.00 0.00 H new ATOM 0 HA THR A 18 -12.636 1.089 2.754 1.00 0.00 H new ATOM 0 HB THR A 18 -13.056 3.905 1.733 1.00 0.00 H new ATOM 0 HG1 THR A 18 -12.765 4.577 3.991 1.00 0.00 H new ATOM 0 HG21 THR A 18 -14.910 4.034 3.374 1.00 0.00 H new ATOM 0 HG22 THR A 18 -15.127 2.718 2.196 1.00 0.00 H new ATOM 0 HG23 THR A 18 -14.582 2.351 3.850 1.00 0.00 H new ATOM 260 N PHE A 19 -12.298 1.811 -0.374 1.00 0.00 N ATOM 261 CA PHE A 19 -12.659 1.478 -1.754 1.00 0.00 C ATOM 262 C PHE A 19 -11.579 0.611 -2.433 1.00 0.00 C ATOM 263 O PHE A 19 -11.547 0.514 -3.659 1.00 0.00 O ATOM 264 CB PHE A 19 -12.925 2.781 -2.526 1.00 0.00 C ATOM 265 CG PHE A 19 -14.133 3.555 -2.032 1.00 0.00 C ATOM 266 CD1 PHE A 19 -15.409 3.271 -2.558 1.00 0.00 C ATOM 267 CD2 PHE A 19 -13.990 4.548 -1.042 1.00 0.00 C ATOM 268 CE1 PHE A 19 -16.534 3.979 -2.101 1.00 0.00 C ATOM 269 CE2 PHE A 19 -15.117 5.250 -0.581 1.00 0.00 C ATOM 270 CZ PHE A 19 -16.388 4.968 -1.112 1.00 0.00 C ATOM 0 H PHE A 19 -11.397 2.285 -0.314 1.00 0.00 H new ATOM 0 HA PHE A 19 -13.568 0.876 -1.754 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -12.044 3.419 -2.456 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -13.064 2.544 -3.581 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -15.523 2.508 -3.314 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -13.014 4.770 -0.637 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -17.510 3.763 -2.509 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -15.007 6.007 0.182 1.00 0.00 H new ATOM 0 HZ PHE A 19 -17.253 5.511 -0.760 1.00 0.00 H new ATOM 280 N ARG A 20 -10.682 0.002 -1.642 1.00 0.00 N ATOM 281 CA ARG A 20 -9.612 -0.895 -2.089 1.00 0.00 C ATOM 282 C ARG A 20 -9.673 -2.202 -1.278 1.00 0.00 C ATOM 283 O ARG A 20 -10.166 -3.203 -1.784 1.00 0.00 O ATOM 284 CB ARG A 20 -8.220 -0.224 -1.942 1.00 0.00 C ATOM 285 CG ARG A 20 -7.692 0.625 -3.108 1.00 0.00 C ATOM 286 CD ARG A 20 -8.694 1.662 -3.610 1.00 0.00 C ATOM 287 NE ARG A 20 -8.057 2.794 -4.289 1.00 0.00 N ATOM 288 CZ ARG A 20 -8.691 3.722 -4.991 1.00 0.00 C ATOM 289 NH1 ARG A 20 -9.970 3.612 -5.294 1.00 0.00 N ATOM 290 NH2 ARG A 20 -8.048 4.791 -5.390 1.00 0.00 N ATOM 0 H ARG A 20 -10.685 0.129 -0.630 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.757 -1.118 -3.146 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.249 0.410 -1.056 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.491 -1.011 -1.747 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.781 1.134 -2.793 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.420 -0.034 -3.932 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.393 1.182 -4.295 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.277 2.033 -2.767 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.043 2.874 -4.215 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.499 2.796 -4.986 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.430 4.343 -5.836 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.061 4.908 -5.160 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.534 5.507 -5.930 1.00 0.00 H new ATOM 304 N LEU A 21 -9.164 -2.189 -0.038 1.00 0.00 N ATOM 305 CA LEU A 21 -8.919 -3.283 0.920 1.00 0.00 C ATOM 306 C LEU A 21 -8.409 -4.666 0.424 1.00 0.00 C ATOM 307 O LEU A 21 -8.033 -5.483 1.261 1.00 0.00 O ATOM 308 CB LEU A 21 -10.070 -3.351 1.943 1.00 0.00 C ATOM 309 CG LEU A 21 -11.492 -3.583 1.398 1.00 0.00 C ATOM 310 CD1 LEU A 21 -11.680 -4.981 0.804 1.00 0.00 C ATOM 311 CD2 LEU A 21 -12.494 -3.401 2.539 1.00 0.00 C ATOM 0 H LEU A 21 -8.877 -1.299 0.370 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.991 -2.979 1.404 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.846 -4.150 2.649 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.074 -2.419 2.508 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.655 -2.860 0.599 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -12.701 -5.086 0.436 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -10.981 -5.123 -0.020 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.492 -5.731 1.572 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -13.505 -3.563 2.165 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.280 -4.120 3.329 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -12.412 -2.390 2.937 1.00 0.00 H new ATOM 323 N ALA A 22 -8.296 -4.906 -0.889 1.00 0.00 N ATOM 324 CA ALA A 22 -7.648 -6.075 -1.494 1.00 0.00 C ATOM 325 C ALA A 22 -6.707 -5.734 -2.679 1.00 0.00 C ATOM 326 O ALA A 22 -5.552 -6.152 -2.607 1.00 0.00 O ATOM 327 CB ALA A 22 -8.704 -7.132 -1.849 1.00 0.00 C ATOM 0 H ALA A 22 -8.670 -4.263 -1.587 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.977 -6.497 -0.746 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.216 -7.997 -2.298 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.229 -7.440 -0.945 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.417 -6.710 -2.557 1.00 0.00 H new ATOM 333 N PRO A 23 -7.087 -4.943 -3.716 1.00 0.00 N ATOM 334 CA PRO A 23 -6.219 -4.644 -4.870 1.00 0.00 C ATOM 335 C PRO A 23 -4.868 -3.999 -4.535 1.00 0.00 C ATOM 336 O PRO A 23 -3.898 -4.230 -5.246 1.00 0.00 O ATOM 337 CB PRO A 23 -7.032 -3.731 -5.798 1.00 0.00 C ATOM 338 CG PRO A 23 -8.475 -4.066 -5.444 1.00 0.00 C ATOM 339 CD PRO A 23 -8.382 -4.321 -3.944 1.00 0.00 C ATOM 0 HA PRO A 23 -5.942 -5.591 -5.332 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.809 -2.679 -5.623 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.818 -3.932 -6.848 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.153 -3.245 -5.677 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.835 -4.941 -5.985 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.470 -3.389 -3.385 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.190 -4.971 -3.609 1.00 0.00 H new ATOM 347 N ALA A 24 -4.815 -3.213 -3.450 1.00 0.00 N ATOM 348 CA ALA A 24 -3.598 -2.548 -2.964 1.00 0.00 C ATOM 349 C ALA A 24 -3.040 -3.192 -1.675 1.00 0.00 C ATOM 350 O ALA A 24 -1.856 -3.065 -1.363 1.00 0.00 O ATOM 351 CB ALA A 24 -3.894 -1.055 -2.794 1.00 0.00 C ATOM 0 H ALA A 24 -5.634 -3.018 -2.874 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.805 -2.675 -3.702 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.000 -0.546 -2.433 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.191 -0.631 -3.753 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.702 -0.924 -2.074 1.00 0.00 H new ATOM 357 N GLN A 25 -3.841 -4.013 -0.977 1.00 0.00 N ATOM 358 CA GLN A 25 -3.394 -4.920 0.100 1.00 0.00 C ATOM 359 C GLN A 25 -2.607 -6.130 -0.456 1.00 0.00 C ATOM 360 O GLN A 25 -2.789 -7.270 -0.033 1.00 0.00 O ATOM 361 CB GLN A 25 -4.594 -5.329 0.980 1.00 0.00 C ATOM 362 CG GLN A 25 -4.920 -4.263 2.036 1.00 0.00 C ATOM 363 CD GLN A 25 -3.884 -4.184 3.149 1.00 0.00 C ATOM 364 OE1 GLN A 25 -3.037 -5.053 3.329 1.00 0.00 O ATOM 365 NE2 GLN A 25 -3.932 -3.131 3.944 1.00 0.00 N ATOM 0 H GLN A 25 -4.845 -4.068 -1.149 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.690 -4.386 0.738 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.467 -5.494 0.349 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.375 -6.275 1.475 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -4.996 -3.290 1.550 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.896 -4.479 2.471 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -4.637 -2.409 3.793 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.264 -3.039 4.709 1.00 0.00 H new ATOM 374 N TRP A 26 -1.729 -5.848 -1.422 1.00 0.00 N ATOM 375 CA TRP A 26 -0.857 -6.790 -2.119 1.00 0.00 C ATOM 376 C TRP A 26 0.483 -6.132 -2.536 1.00 0.00 C ATOM 377 O TRP A 26 1.169 -6.594 -3.445 1.00 0.00 O ATOM 378 CB TRP A 26 -1.615 -7.384 -3.314 1.00 0.00 C ATOM 379 CG TRP A 26 -1.105 -8.731 -3.717 1.00 0.00 C ATOM 380 CD1 TRP A 26 -0.235 -8.983 -4.719 1.00 0.00 C ATOM 381 CD2 TRP A 26 -1.337 -10.014 -3.061 1.00 0.00 C ATOM 382 NE1 TRP A 26 0.086 -10.325 -4.732 1.00 0.00 N ATOM 383 CE2 TRP A 26 -0.560 -11.009 -3.724 1.00 0.00 C ATOM 384 CE3 TRP A 26 -2.099 -10.426 -1.945 1.00 0.00 C ATOM 385 CZ2 TRP A 26 -0.545 -12.349 -3.308 1.00 0.00 C ATOM 386 CZ3 TRP A 26 -2.095 -11.770 -1.523 1.00 0.00 C ATOM 387 CH2 TRP A 26 -1.322 -12.729 -2.201 1.00 0.00 C ATOM 0 H TRP A 26 -1.602 -4.893 -1.758 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.588 -7.600 -1.441 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.673 -7.462 -3.064 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -1.537 -6.703 -4.162 1.00 0.00 H new ATOM 0 HD1 TRP A 26 0.151 -8.245 -5.407 1.00 0.00 H new ATOM 0 HE1 TRP A 26 0.721 -10.757 -5.403 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -2.693 -9.701 -1.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.056 -13.078 -3.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -2.690 -12.066 -0.672 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -1.326 -13.757 -1.871 1.00 0.00 H new ATOM 398 N SER A 27 0.836 -5.016 -1.881 1.00 0.00 N ATOM 399 CA SER A 27 1.998 -4.192 -2.223 1.00 0.00 C ATOM 400 C SER A 27 2.850 -3.908 -0.977 1.00 0.00 C ATOM 401 O SER A 27 3.855 -4.576 -0.754 1.00 0.00 O ATOM 402 CB SER A 27 1.533 -2.862 -2.835 1.00 0.00 C ATOM 403 OG SER A 27 0.715 -2.966 -3.979 1.00 0.00 O ATOM 0 H SER A 27 0.310 -4.657 -1.084 1.00 0.00 H new ATOM 0 HA SER A 27 2.604 -4.738 -2.946 1.00 0.00 H new ATOM 0 HB2 SER A 27 0.990 -2.303 -2.073 1.00 0.00 H new ATOM 0 HB3 SER A 27 2.414 -2.275 -3.094 1.00 0.00 H new ATOM 0 HG SER A 27 0.553 -2.072 -4.347 1.00 0.00 H new ATOM 409 N CYS A 28 2.437 -2.968 -0.113 1.00 0.00 N ATOM 410 CA CYS A 28 3.219 -2.504 1.043 1.00 0.00 C ATOM 411 C CYS A 28 3.773 -3.651 1.913 1.00 0.00 C ATOM 412 O CYS A 28 4.962 -3.711 2.233 1.00 0.00 O ATOM 413 CB CYS A 28 2.300 -1.599 1.856 1.00 0.00 C ATOM 414 SG CYS A 28 3.090 -0.675 3.192 1.00 0.00 S ATOM 0 H CYS A 28 1.534 -2.501 -0.200 1.00 0.00 H new ATOM 0 HA CYS A 28 4.103 -1.973 0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.828 -0.888 1.178 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.504 -2.210 2.283 1.00 0.00 H new ATOM 419 N ARG A 29 2.891 -4.610 2.202 1.00 0.00 N ATOM 420 CA ARG A 29 3.131 -5.812 2.996 1.00 0.00 C ATOM 421 C ARG A 29 4.081 -6.856 2.366 1.00 0.00 C ATOM 422 O ARG A 29 4.328 -7.878 3.004 1.00 0.00 O ATOM 423 CB ARG A 29 1.761 -6.431 3.333 1.00 0.00 C ATOM 424 CG ARG A 29 1.012 -6.984 2.102 1.00 0.00 C ATOM 425 CD ARG A 29 -0.461 -7.274 2.408 1.00 0.00 C ATOM 426 NE ARG A 29 -0.610 -8.290 3.460 1.00 0.00 N ATOM 427 CZ ARG A 29 -1.544 -8.341 4.406 1.00 0.00 C ATOM 428 NH1 ARG A 29 -2.488 -7.437 4.552 1.00 0.00 N ATOM 429 NH2 ARG A 29 -1.534 -9.344 5.256 1.00 0.00 N ATOM 0 H ARG A 29 1.929 -4.563 1.865 1.00 0.00 H new ATOM 0 HA ARG A 29 3.668 -5.501 3.892 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.903 -7.237 4.053 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.140 -5.677 3.817 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.078 -6.266 1.285 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.498 -7.898 1.762 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.956 -6.354 2.719 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.961 -7.614 1.501 1.00 0.00 H new ATOM 0 HE ARG A 29 0.081 -9.041 3.465 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.532 -6.639 3.918 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.176 -7.534 5.299 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.818 -10.067 5.184 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.242 -9.399 5.988 1.00 0.00 H new ATOM 443 N GLU A 30 4.597 -6.630 1.143 1.00 0.00 N ATOM 444 CA GLU A 30 5.421 -7.616 0.409 1.00 0.00 C ATOM 445 C GLU A 30 6.470 -7.027 -0.542 1.00 0.00 C ATOM 446 O GLU A 30 7.599 -7.508 -0.535 1.00 0.00 O ATOM 447 CB GLU A 30 4.520 -8.631 -0.316 1.00 0.00 C ATOM 448 CG GLU A 30 3.514 -8.029 -1.302 1.00 0.00 C ATOM 449 CD GLU A 30 2.377 -9.013 -1.512 1.00 0.00 C ATOM 450 OE1 GLU A 30 2.547 -9.916 -2.358 1.00 0.00 O ATOM 451 OE2 GLU A 30 1.375 -8.860 -0.778 1.00 0.00 O ATOM 0 H GLU A 30 4.455 -5.758 0.633 1.00 0.00 H new ATOM 0 HA GLU A 30 6.011 -8.119 1.175 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.155 -9.335 -0.855 1.00 0.00 H new ATOM 0 HB3 GLU A 30 3.972 -9.204 0.432 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.128 -7.085 -0.917 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.003 -7.810 -2.252 1.00 0.00 H new ATOM 458 N THR A 31 6.186 -5.921 -1.239 1.00 0.00 N ATOM 459 CA THR A 31 7.166 -5.159 -2.041 1.00 0.00 C ATOM 460 C THR A 31 8.337 -4.636 -1.188 1.00 0.00 C ATOM 461 O THR A 31 9.447 -4.473 -1.692 1.00 0.00 O ATOM 462 CB THR A 31 6.481 -3.974 -2.756 1.00 0.00 C ATOM 463 OG1 THR A 31 5.331 -4.396 -3.448 1.00 0.00 O ATOM 464 CG2 THR A 31 7.366 -3.288 -3.799 1.00 0.00 C ATOM 0 H THR A 31 5.250 -5.517 -1.266 1.00 0.00 H new ATOM 0 HA THR A 31 7.571 -5.850 -2.781 1.00 0.00 H new ATOM 0 HB THR A 31 6.250 -3.274 -1.953 1.00 0.00 H new ATOM 0 HG1 THR A 31 4.915 -3.627 -3.891 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.817 -2.466 -4.258 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.263 -2.900 -3.316 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.650 -4.009 -4.566 1.00 0.00 H new ATOM 472 N PHE A 32 8.102 -4.419 0.114 1.00 0.00 N ATOM 473 CA PHE A 32 9.147 -4.214 1.126 1.00 0.00 C ATOM 474 C PHE A 32 8.857 -4.915 2.470 1.00 0.00 C ATOM 475 O PHE A 32 9.556 -4.669 3.448 1.00 0.00 O ATOM 476 CB PHE A 32 9.432 -2.712 1.287 1.00 0.00 C ATOM 477 CG PHE A 32 8.306 -1.860 1.852 1.00 0.00 C ATOM 478 CD1 PHE A 32 7.321 -1.323 0.998 1.00 0.00 C ATOM 479 CD2 PHE A 32 8.281 -1.543 3.223 1.00 0.00 C ATOM 480 CE1 PHE A 32 6.359 -0.429 1.501 1.00 0.00 C ATOM 481 CE2 PHE A 32 7.317 -0.654 3.725 1.00 0.00 C ATOM 482 CZ PHE A 32 6.370 -0.079 2.861 1.00 0.00 C ATOM 0 H PHE A 32 7.159 -4.380 0.501 1.00 0.00 H new ATOM 0 HA PHE A 32 10.052 -4.700 0.762 1.00 0.00 H new ATOM 0 HB2 PHE A 32 10.302 -2.598 1.934 1.00 0.00 H new ATOM 0 HB3 PHE A 32 9.705 -2.311 0.311 1.00 0.00 H new ATOM 0 HD1 PHE A 32 7.305 -1.599 -0.046 1.00 0.00 H new ATOM 0 HD2 PHE A 32 9.006 -1.985 3.891 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.612 -0.012 0.842 1.00 0.00 H new ATOM 0 HE2 PHE A 32 7.303 -0.412 4.777 1.00 0.00 H new ATOM 0 HZ PHE A 32 5.651 0.631 3.242 1.00 0.00 H new ATOM 492 N GLN A 33 7.878 -5.836 2.505 1.00 0.00 N ATOM 493 CA GLN A 33 7.516 -6.664 3.671 1.00 0.00 C ATOM 494 C GLN A 33 6.947 -5.879 4.878 1.00 0.00 C ATOM 495 O GLN A 33 7.060 -6.351 6.009 1.00 0.00 O ATOM 496 CB GLN A 33 8.669 -7.617 4.059 1.00 0.00 C ATOM 497 CG GLN A 33 9.179 -8.466 2.883 1.00 0.00 C ATOM 498 CD GLN A 33 10.348 -9.335 3.299 1.00 0.00 C ATOM 499 OE1 GLN A 33 10.239 -10.546 3.406 1.00 0.00 O ATOM 500 NE2 GLN A 33 11.501 -8.739 3.547 1.00 0.00 N ATOM 0 H GLN A 33 7.295 -6.032 1.692 1.00 0.00 H new ATOM 0 HA GLN A 33 6.673 -7.274 3.346 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.496 -7.031 4.460 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.331 -8.279 4.856 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.371 -9.094 2.508 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.481 -7.813 2.064 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.582 -7.726 3.455 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.310 -9.292 3.831 1.00 0.00 H new ATOM 509 N ALA A 34 6.300 -4.730 4.613 1.00 0.00 N ATOM 510 CA ALA A 34 5.704 -3.773 5.566 1.00 0.00 C ATOM 511 C ALA A 34 6.705 -2.818 6.245 1.00 0.00 C ATOM 512 O ALA A 34 7.924 -3.092 6.218 1.00 0.00 O ATOM 513 CB ALA A 34 4.795 -4.469 6.592 1.00 0.00 C ATOM 514 OXT ALA A 34 6.217 -1.790 6.763 1.00 0.00 O ATOM 0 H ALA A 34 6.169 -4.421 3.650 1.00 0.00 H new ATOM 0 HA ALA A 34 5.084 -3.127 4.945 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.379 -3.726 7.272 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.984 -4.980 6.072 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.377 -5.195 7.160 1.00 0.00 H new TER 520 ALA A 34