USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 220 hydrogens (8 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 23 SEP H2 : A 23 SEP N : A 22 ARG C :(H bumps) USER MOD NoAdj-H: A 24 SEP H2 : A 24 SEP N : A 23 SEP C :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -106:sc=-0.00759 (180deg=-0.685) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -150:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.214 X(o=0.21,f=0) USER MOD Single : A 26 ASN : amide:sc= 0.0555 X(o=0.056,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 28:sc= 0.657 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -22.566 -8.372 -1.756 1.00 1.50 N ATOM 2 CA MET A 1 -23.281 -7.116 -2.146 1.00 1.27 C ATOM 3 C MET A 1 -23.586 -7.110 -3.654 1.00 1.48 C ATOM 4 O MET A 1 -23.010 -7.862 -4.417 1.00 1.72 O ATOM 5 CB MET A 1 -22.325 -5.968 -1.778 1.00 1.13 C ATOM 6 CG MET A 1 -21.109 -5.968 -2.716 1.00 1.36 C ATOM 7 SD MET A 1 -19.620 -5.533 -1.781 1.00 1.50 S ATOM 8 CE MET A 1 -18.415 -6.364 -2.848 1.00 2.04 C ATOM 0 H1 MET A 1 -23.219 -8.998 -1.243 1.00 1.50 H new ATOM 0 H2 MET A 1 -22.222 -8.855 -2.610 1.00 1.50 H new ATOM 0 H3 MET A 1 -21.760 -8.136 -1.143 1.00 1.50 H new ATOM 0 HA MET A 1 -24.239 -7.021 -1.635 1.00 1.27 H new ATOM 0 HB2 MET A 1 -22.847 -5.014 -1.848 1.00 1.13 H new ATOM 0 HB3 MET A 1 -21.996 -6.076 -0.744 1.00 1.13 H new ATOM 0 HG2 MET A 1 -20.990 -6.950 -3.173 1.00 1.36 H new ATOM 0 HG3 MET A 1 -21.262 -5.256 -3.527 1.00 1.36 H new ATOM 0 HE1 MET A 1 -17.412 -6.219 -2.446 1.00 2.04 H new ATOM 0 HE2 MET A 1 -18.639 -7.430 -2.888 1.00 2.04 H new ATOM 0 HE3 MET A 1 -18.468 -5.944 -3.852 1.00 2.04 H new ATOM 20 N ALA A 2 -24.490 -6.261 -4.084 1.00 1.53 N ATOM 21 CA ALA A 2 -24.837 -6.195 -5.540 1.00 1.83 C ATOM 22 C ALA A 2 -24.015 -5.102 -6.239 1.00 1.83 C ATOM 23 O ALA A 2 -23.508 -5.301 -7.327 1.00 2.03 O ATOM 24 CB ALA A 2 -26.329 -5.854 -5.580 1.00 1.99 C ATOM 0 H ALA A 2 -25.003 -5.610 -3.489 1.00 1.53 H new ATOM 0 HA ALA A 2 -24.619 -7.130 -6.055 1.00 1.83 H new ATOM 0 HB1 ALA A 2 -26.659 -5.788 -6.617 1.00 1.99 H new ATOM 0 HB2 ALA A 2 -26.894 -6.633 -5.068 1.00 1.99 H new ATOM 0 HB3 ALA A 2 -26.497 -4.898 -5.084 1.00 1.99 H new ATOM 30 N ASP A 3 -23.881 -3.952 -5.621 1.00 1.67 N ATOM 31 CA ASP A 3 -23.093 -2.841 -6.245 1.00 1.72 C ATOM 32 C ASP A 3 -21.643 -2.859 -5.739 1.00 1.64 C ATOM 33 O ASP A 3 -21.352 -3.368 -4.672 1.00 1.53 O ATOM 34 CB ASP A 3 -23.807 -1.549 -5.817 1.00 1.71 C ATOM 35 CG ASP A 3 -23.660 -1.335 -4.305 1.00 1.57 C ATOM 36 OD1 ASP A 3 -24.404 -1.955 -3.562 1.00 1.56 O ATOM 37 OD2 ASP A 3 -22.806 -0.556 -3.917 1.00 1.53 O ATOM 0 H ASP A 3 -24.284 -3.735 -4.710 1.00 1.67 H new ATOM 0 HA ASP A 3 -23.044 -2.934 -7.330 1.00 1.72 H new ATOM 0 HB2 ASP A 3 -23.387 -0.698 -6.354 1.00 1.71 H new ATOM 0 HB3 ASP A 3 -24.863 -1.604 -6.082 1.00 1.71 H new ATOM 42 N GLU A 4 -20.735 -2.301 -6.500 1.00 1.73 N ATOM 43 CA GLU A 4 -19.299 -2.278 -6.073 1.00 1.69 C ATOM 44 C GLU A 4 -18.989 -1.020 -5.240 1.00 1.60 C ATOM 45 O GLU A 4 -17.853 -0.782 -4.875 1.00 1.59 O ATOM 46 CB GLU A 4 -18.498 -2.263 -7.380 1.00 1.91 C ATOM 47 CG GLU A 4 -18.625 -3.620 -8.083 1.00 2.04 C ATOM 48 CD GLU A 4 -19.494 -3.472 -9.335 1.00 2.22 C ATOM 49 OE1 GLU A 4 -20.706 -3.527 -9.202 1.00 2.21 O ATOM 50 OE2 GLU A 4 -18.933 -3.305 -10.406 1.00 2.41 O ATOM 0 H GLU A 4 -20.925 -1.860 -7.400 1.00 1.73 H new ATOM 0 HA GLU A 4 -19.052 -3.133 -5.444 1.00 1.69 H new ATOM 0 HB2 GLU A 4 -18.864 -1.470 -8.032 1.00 1.91 H new ATOM 0 HB3 GLU A 4 -17.450 -2.047 -7.172 1.00 1.91 H new ATOM 0 HG2 GLU A 4 -17.638 -3.993 -8.356 1.00 2.04 H new ATOM 0 HG3 GLU A 4 -19.067 -4.351 -7.406 1.00 2.04 H new ATOM 57 N SER A 5 -19.984 -0.216 -4.933 1.00 1.57 N ATOM 58 CA SER A 5 -19.734 1.018 -4.122 1.00 1.53 C ATOM 59 C SER A 5 -19.973 0.751 -2.626 1.00 1.33 C ATOM 60 O SER A 5 -19.824 1.640 -1.806 1.00 1.29 O ATOM 61 CB SER A 5 -20.729 2.054 -4.650 1.00 1.69 C ATOM 62 OG SER A 5 -20.464 2.307 -6.026 1.00 1.91 O ATOM 0 H SER A 5 -20.955 -0.363 -5.209 1.00 1.57 H new ATOM 0 HA SER A 5 -18.702 1.358 -4.213 1.00 1.53 H new ATOM 0 HB2 SER A 5 -21.749 1.691 -4.526 1.00 1.69 H new ATOM 0 HB3 SER A 5 -20.647 2.978 -4.077 1.00 1.69 H new ATOM 0 HG SER A 5 -21.102 2.969 -6.366 1.00 1.91 H new ATOM 68 N SER A 6 -20.325 -0.463 -2.260 1.00 1.24 N ATOM 69 CA SER A 6 -20.551 -0.779 -0.812 1.00 1.08 C ATOM 70 C SER A 6 -19.254 -0.568 -0.014 1.00 0.99 C ATOM 71 O SER A 6 -19.282 -0.389 1.189 1.00 0.90 O ATOM 72 CB SER A 6 -20.968 -2.252 -0.780 1.00 1.07 C ATOM 73 OG SER A 6 -22.348 -2.360 -1.111 1.00 1.17 O ATOM 0 H SER A 6 -20.465 -1.245 -2.900 1.00 1.24 H new ATOM 0 HA SER A 6 -21.308 -0.135 -0.365 1.00 1.08 H new ATOM 0 HB2 SER A 6 -20.368 -2.827 -1.485 1.00 1.07 H new ATOM 0 HB3 SER A 6 -20.786 -2.671 0.209 1.00 1.07 H new ATOM 0 HG SER A 6 -22.733 -3.139 -0.659 1.00 1.17 H new ATOM 79 N ASP A 7 -18.121 -0.578 -0.682 1.00 1.06 N ATOM 80 CA ASP A 7 -16.814 -0.368 0.016 1.00 1.00 C ATOM 81 C ASP A 7 -16.804 0.982 0.756 1.00 0.96 C ATOM 82 O ASP A 7 -16.237 1.106 1.826 1.00 0.91 O ATOM 83 CB ASP A 7 -15.763 -0.393 -1.107 1.00 1.16 C ATOM 84 CG ASP A 7 -15.839 0.893 -1.942 1.00 1.27 C ATOM 85 OD1 ASP A 7 -16.772 1.020 -2.718 1.00 1.39 O ATOM 86 OD2 ASP A 7 -14.963 1.727 -1.789 1.00 1.29 O ATOM 0 H ASP A 7 -18.049 -0.724 -1.689 1.00 1.06 H new ATOM 0 HA ASP A 7 -16.620 -1.129 0.772 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -14.766 -0.497 -0.678 1.00 1.16 H new ATOM 0 HB3 ASP A 7 -15.927 -1.260 -1.747 1.00 1.16 H new ATOM 91 N ALA A 8 -17.434 1.988 0.195 1.00 1.06 N ATOM 92 CA ALA A 8 -17.471 3.326 0.861 1.00 1.13 C ATOM 93 C ALA A 8 -18.721 3.444 1.744 1.00 1.11 C ATOM 94 O ALA A 8 -18.689 4.053 2.796 1.00 1.15 O ATOM 95 CB ALA A 8 -17.521 4.339 -0.286 1.00 1.40 C ATOM 0 H ALA A 8 -17.925 1.938 -0.698 1.00 1.06 H new ATOM 0 HA ALA A 8 -16.610 3.490 1.509 1.00 1.13 H new ATOM 0 HB1 ALA A 8 -17.550 5.349 0.122 1.00 1.40 H new ATOM 0 HB2 ALA A 8 -16.635 4.225 -0.911 1.00 1.40 H new ATOM 0 HB3 ALA A 8 -18.413 4.164 -0.887 1.00 1.40 H new ATOM 101 N ALA A 9 -19.821 2.860 1.324 1.00 1.15 N ATOM 102 CA ALA A 9 -21.076 2.932 2.140 1.00 1.21 C ATOM 103 C ALA A 9 -20.945 2.080 3.414 1.00 1.02 C ATOM 104 O ALA A 9 -21.530 2.390 4.434 1.00 1.13 O ATOM 105 CB ALA A 9 -22.173 2.369 1.233 1.00 1.33 C ATOM 0 H ALA A 9 -19.903 2.337 0.452 1.00 1.15 H new ATOM 0 HA ALA A 9 -21.292 3.950 2.464 1.00 1.21 H new ATOM 0 HB1 ALA A 9 -23.127 2.388 1.761 1.00 1.33 H new ATOM 0 HB2 ALA A 9 -22.246 2.976 0.330 1.00 1.33 H new ATOM 0 HB3 ALA A 9 -21.929 1.342 0.961 1.00 1.33 H new ATOM 111 N GLY A 10 -20.180 1.013 3.361 1.00 0.81 N ATOM 112 CA GLY A 10 -20.007 0.144 4.565 1.00 0.71 C ATOM 113 C GLY A 10 -18.782 0.606 5.359 1.00 0.68 C ATOM 114 O GLY A 10 -18.590 1.786 5.585 1.00 0.71 O ATOM 0 H GLY A 10 -19.668 0.708 2.533 1.00 0.81 H new ATOM 0 HA2 GLY A 10 -20.898 0.191 5.191 1.00 0.71 H new ATOM 0 HA3 GLY A 10 -19.885 -0.896 4.261 1.00 0.71 H new ATOM 118 N GLU A 11 -17.950 -0.314 5.783 1.00 0.72 N ATOM 119 CA GLU A 11 -16.732 0.075 6.562 1.00 0.76 C ATOM 120 C GLU A 11 -15.503 0.149 5.636 1.00 0.76 C ATOM 121 O GLU A 11 -15.039 -0.859 5.135 1.00 0.90 O ATOM 122 CB GLU A 11 -16.559 -1.008 7.644 1.00 0.91 C ATOM 123 CG GLU A 11 -16.409 -2.400 7.010 1.00 1.03 C ATOM 124 CD GLU A 11 -17.520 -3.322 7.519 1.00 1.31 C ATOM 125 OE1 GLU A 11 -18.583 -3.322 6.920 1.00 1.48 O ATOM 126 OE2 GLU A 11 -17.289 -4.012 8.499 1.00 1.61 O ATOM 0 H GLU A 11 -18.061 -1.315 5.624 1.00 0.72 H new ATOM 0 HA GLU A 11 -16.836 1.061 7.014 1.00 0.76 H new ATOM 0 HB2 GLU A 11 -15.682 -0.784 8.251 1.00 0.91 H new ATOM 0 HB3 GLU A 11 -17.420 -1.000 8.313 1.00 0.91 H new ATOM 0 HG2 GLU A 11 -16.457 -2.322 5.924 1.00 1.03 H new ATOM 0 HG3 GLU A 11 -15.434 -2.819 7.257 1.00 1.03 H new ATOM 133 N PRO A 12 -15.016 1.354 5.433 1.00 0.79 N ATOM 134 CA PRO A 12 -13.833 1.561 4.556 1.00 0.90 C ATOM 135 C PRO A 12 -12.553 1.092 5.261 1.00 0.90 C ATOM 136 O PRO A 12 -12.328 1.387 6.420 1.00 0.91 O ATOM 137 CB PRO A 12 -13.812 3.071 4.330 1.00 1.08 C ATOM 138 CG PRO A 12 -14.523 3.653 5.510 1.00 1.09 C ATOM 139 CD PRO A 12 -15.512 2.621 5.991 1.00 0.93 C ATOM 0 HA PRO A 12 -13.887 0.998 3.624 1.00 0.90 H new ATOM 0 HB2 PRO A 12 -12.790 3.445 4.262 1.00 1.08 H new ATOM 0 HB3 PRO A 12 -14.312 3.337 3.398 1.00 1.08 H new ATOM 0 HG2 PRO A 12 -13.815 3.904 6.300 1.00 1.09 H new ATOM 0 HG3 PRO A 12 -15.034 4.576 5.234 1.00 1.09 H new ATOM 0 HD2 PRO A 12 -15.553 2.587 7.080 1.00 0.93 H new ATOM 0 HD3 PRO A 12 -16.520 2.842 5.640 1.00 0.93 H new ATOM 147 N GLN A 13 -11.715 0.364 4.567 1.00 1.04 N ATOM 148 CA GLN A 13 -10.446 -0.129 5.193 1.00 1.12 C ATOM 149 C GLN A 13 -9.347 0.946 5.108 1.00 1.11 C ATOM 150 O GLN A 13 -9.345 1.759 4.203 1.00 1.15 O ATOM 151 CB GLN A 13 -10.055 -1.381 4.391 1.00 1.37 C ATOM 152 CG GLN A 13 -9.773 -1.014 2.926 1.00 1.49 C ATOM 153 CD GLN A 13 -8.456 -1.652 2.479 1.00 1.79 C ATOM 154 OE1 GLN A 13 -8.452 -2.692 1.853 1.00 2.05 O ATOM 155 NE2 GLN A 13 -7.327 -1.070 2.776 1.00 1.88 N ATOM 0 H GLN A 13 -11.853 0.089 3.595 1.00 1.04 H new ATOM 0 HA GLN A 13 -10.575 -0.355 6.251 1.00 1.12 H new ATOM 0 HB2 GLN A 13 -9.172 -1.842 4.833 1.00 1.37 H new ATOM 0 HB3 GLN A 13 -10.858 -2.117 4.440 1.00 1.37 H new ATOM 0 HG2 GLN A 13 -10.589 -1.359 2.291 1.00 1.49 H new ATOM 0 HG3 GLN A 13 -9.719 0.069 2.816 1.00 1.49 H new ATOM 0 HE21 GLN A 13 -7.327 -0.196 3.302 1.00 1.88 H new ATOM 0 HE22 GLN A 13 -6.445 -1.489 2.482 1.00 1.88 H new ATOM 164 N PRO A 14 -8.444 0.912 6.063 1.00 1.15 N ATOM 165 CA PRO A 14 -7.328 1.895 6.095 1.00 1.21 C ATOM 166 C PRO A 14 -6.295 1.578 5.001 1.00 1.28 C ATOM 167 O PRO A 14 -5.934 0.436 4.789 1.00 1.35 O ATOM 168 CB PRO A 14 -6.728 1.711 7.488 1.00 1.33 C ATOM 169 CG PRO A 14 -7.088 0.316 7.888 1.00 1.36 C ATOM 170 CD PRO A 14 -8.378 -0.031 7.190 1.00 1.24 C ATOM 0 HA PRO A 14 -7.654 2.919 5.910 1.00 1.21 H new ATOM 0 HB2 PRO A 14 -5.647 1.850 7.473 1.00 1.33 H new ATOM 0 HB3 PRO A 14 -7.133 2.439 8.191 1.00 1.33 H new ATOM 0 HG2 PRO A 14 -6.299 -0.381 7.606 1.00 1.36 H new ATOM 0 HG3 PRO A 14 -7.205 0.244 8.969 1.00 1.36 H new ATOM 0 HD2 PRO A 14 -8.378 -1.065 6.845 1.00 1.24 H new ATOM 0 HD3 PRO A 14 -9.234 0.083 7.855 1.00 1.24 H new ATOM 178 N ALA A 15 -5.820 2.584 4.306 1.00 1.37 N ATOM 179 CA ALA A 15 -4.812 2.347 3.223 1.00 1.50 C ATOM 180 C ALA A 15 -3.429 2.059 3.832 1.00 1.37 C ATOM 181 O ALA A 15 -3.016 2.724 4.763 1.00 1.31 O ATOM 182 CB ALA A 15 -4.782 3.645 2.411 1.00 1.73 C ATOM 0 H ALA A 15 -6.087 3.559 4.442 1.00 1.37 H new ATOM 0 HA ALA A 15 -5.070 1.487 2.605 1.00 1.50 H new ATOM 0 HB1 ALA A 15 -4.064 3.548 1.597 1.00 1.73 H new ATOM 0 HB2 ALA A 15 -5.773 3.840 2.000 1.00 1.73 H new ATOM 0 HB3 ALA A 15 -4.488 4.472 3.057 1.00 1.73 H new ATOM 188 N PRO A 16 -2.757 1.071 3.282 1.00 1.43 N ATOM 189 CA PRO A 16 -1.407 0.695 3.783 1.00 1.36 C ATOM 190 C PRO A 16 -0.361 1.740 3.364 1.00 1.36 C ATOM 191 O PRO A 16 -0.376 2.235 2.251 1.00 1.55 O ATOM 192 CB PRO A 16 -1.138 -0.651 3.111 1.00 1.51 C ATOM 193 CG PRO A 16 -1.985 -0.648 1.877 1.00 1.68 C ATOM 194 CD PRO A 16 -3.183 0.221 2.160 1.00 1.64 C ATOM 0 HA PRO A 16 -1.355 0.641 4.870 1.00 1.36 H new ATOM 0 HB2 PRO A 16 -0.082 -0.764 2.864 1.00 1.51 H new ATOM 0 HB3 PRO A 16 -1.402 -1.479 3.768 1.00 1.51 H new ATOM 0 HG2 PRO A 16 -1.423 -0.263 1.026 1.00 1.68 H new ATOM 0 HG3 PRO A 16 -2.296 -1.661 1.622 1.00 1.68 H new ATOM 0 HD2 PRO A 16 -3.456 0.818 1.290 1.00 1.64 H new ATOM 0 HD3 PRO A 16 -4.055 -0.377 2.423 1.00 1.64 H new ATOM 202 N ALA A 17 0.547 2.078 4.249 1.00 1.28 N ATOM 203 CA ALA A 17 1.596 3.090 3.906 1.00 1.40 C ATOM 204 C ALA A 17 2.698 2.448 3.048 1.00 1.34 C ATOM 205 O ALA A 17 3.143 1.352 3.335 1.00 1.23 O ATOM 206 CB ALA A 17 2.165 3.552 5.251 1.00 1.47 C ATOM 0 H ALA A 17 0.607 1.697 5.193 1.00 1.28 H new ATOM 0 HA ALA A 17 1.189 3.921 3.330 1.00 1.40 H new ATOM 0 HB1 ALA A 17 2.942 4.297 5.081 1.00 1.47 H new ATOM 0 HB2 ALA A 17 1.368 3.990 5.852 1.00 1.47 H new ATOM 0 HB3 ALA A 17 2.590 2.698 5.779 1.00 1.47 H new ATOM 212 N PRO A 18 3.104 3.157 2.018 1.00 1.51 N ATOM 213 CA PRO A 18 4.167 2.647 1.112 1.00 1.54 C ATOM 214 C PRO A 18 5.542 2.729 1.790 1.00 1.38 C ATOM 215 O PRO A 18 5.852 3.689 2.472 1.00 1.39 O ATOM 216 CB PRO A 18 4.097 3.588 -0.089 1.00 1.84 C ATOM 217 CG PRO A 18 3.505 4.855 0.443 1.00 1.95 C ATOM 218 CD PRO A 18 2.619 4.482 1.604 1.00 1.76 C ATOM 0 HA PRO A 18 4.028 1.601 0.839 1.00 1.54 H new ATOM 0 HB2 PRO A 18 5.087 3.762 -0.512 1.00 1.84 H new ATOM 0 HB3 PRO A 18 3.480 3.168 -0.884 1.00 1.84 H new ATOM 0 HG2 PRO A 18 4.289 5.541 0.763 1.00 1.95 H new ATOM 0 HG3 PRO A 18 2.931 5.365 -0.330 1.00 1.95 H new ATOM 0 HD2 PRO A 18 2.699 5.206 2.415 1.00 1.76 H new ATOM 0 HD3 PRO A 18 1.570 4.448 1.309 1.00 1.76 H new ATOM 226 N VAL A 19 6.368 1.730 1.601 1.00 1.31 N ATOM 227 CA VAL A 19 7.728 1.747 2.228 1.00 1.18 C ATOM 228 C VAL A 19 8.706 2.547 1.353 1.00 1.23 C ATOM 229 O VAL A 19 8.569 2.603 0.144 1.00 1.37 O ATOM 230 CB VAL A 19 8.150 0.270 2.331 1.00 1.15 C ATOM 231 CG1 VAL A 19 8.418 -0.311 0.936 1.00 1.29 C ATOM 232 CG2 VAL A 19 9.421 0.157 3.179 1.00 1.09 C ATOM 0 H VAL A 19 6.161 0.904 1.040 1.00 1.31 H new ATOM 0 HA VAL A 19 7.725 2.226 3.207 1.00 1.18 H new ATOM 0 HB VAL A 19 7.341 -0.292 2.799 1.00 1.15 H new ATOM 0 HG11 VAL A 19 8.715 -1.356 1.028 1.00 1.29 H new ATOM 0 HG12 VAL A 19 7.512 -0.243 0.333 1.00 1.29 H new ATOM 0 HG13 VAL A 19 9.217 0.253 0.455 1.00 1.29 H new ATOM 0 HG21 VAL A 19 9.719 -0.889 3.251 1.00 1.09 H new ATOM 0 HG22 VAL A 19 10.222 0.731 2.713 1.00 1.09 H new ATOM 0 HG23 VAL A 19 9.228 0.549 4.178 1.00 1.09 H new ATOM 242 N ARG A 20 9.689 3.167 1.956 1.00 1.15 N ATOM 243 CA ARG A 20 10.677 3.963 1.161 1.00 1.22 C ATOM 244 C ARG A 20 11.767 3.044 0.593 1.00 1.08 C ATOM 245 O ARG A 20 12.087 2.023 1.167 1.00 0.93 O ATOM 246 CB ARG A 20 11.272 4.977 2.150 1.00 1.25 C ATOM 247 CG ARG A 20 12.222 4.272 3.128 1.00 1.06 C ATOM 248 CD ARG A 20 12.377 5.118 4.395 1.00 1.18 C ATOM 249 NE ARG A 20 12.364 4.138 5.520 1.00 1.06 N ATOM 250 CZ ARG A 20 11.234 3.632 5.936 1.00 1.01 C ATOM 251 NH1 ARG A 20 10.407 4.365 6.632 1.00 1.25 N ATOM 252 NH2 ARG A 20 10.932 2.393 5.653 1.00 1.03 N ATOM 0 H ARG A 20 9.851 3.157 2.963 1.00 1.15 H new ATOM 0 HA ARG A 20 10.214 4.461 0.309 1.00 1.22 H new ATOM 0 HB2 ARG A 20 11.810 5.754 1.606 1.00 1.25 H new ATOM 0 HB3 ARG A 20 10.472 5.470 2.701 1.00 1.25 H new ATOM 0 HG2 ARG A 20 11.832 3.286 3.382 1.00 1.06 H new ATOM 0 HG3 ARG A 20 13.194 4.119 2.660 1.00 1.06 H new ATOM 0 HD2 ARG A 20 13.307 5.687 4.378 1.00 1.18 H new ATOM 0 HD3 ARG A 20 11.564 5.838 4.490 1.00 1.18 H new ATOM 0 HE ARG A 20 13.239 3.863 5.965 1.00 1.06 H new ATOM 0 HH11 ARG A 20 10.644 5.333 6.851 1.00 1.25 H new ATOM 0 HH12 ARG A 20 9.525 3.970 6.957 1.00 1.25 H new ATOM 0 HH21 ARG A 20 11.578 1.822 5.108 1.00 1.03 H new ATOM 0 HH22 ARG A 20 10.050 1.996 5.977 1.00 1.03 H new ATOM 266 N ARG A 21 12.332 3.401 -0.533 1.00 1.18 N ATOM 267 CA ARG A 21 13.406 2.551 -1.141 1.00 1.10 C ATOM 268 C ARG A 21 14.785 3.233 -1.038 1.00 1.03 C ATOM 269 O ARG A 21 15.762 2.741 -1.570 1.00 1.00 O ATOM 270 CB ARG A 21 12.989 2.360 -2.607 1.00 1.32 C ATOM 271 CG ARG A 21 13.106 3.685 -3.371 1.00 1.50 C ATOM 272 CD ARG A 21 11.975 3.784 -4.400 1.00 1.74 C ATOM 273 NE ARG A 21 10.772 4.193 -3.616 1.00 1.75 N ATOM 274 CZ ARG A 21 9.707 3.437 -3.607 1.00 1.81 C ATOM 275 NH1 ARG A 21 8.933 3.389 -4.658 1.00 2.19 N ATOM 276 NH2 ARG A 21 9.418 2.731 -2.547 1.00 1.67 N ATOM 0 H ARG A 21 12.098 4.243 -1.059 1.00 1.18 H new ATOM 0 HA ARG A 21 13.507 1.598 -0.622 1.00 1.10 H new ATOM 0 HB2 ARG A 21 13.620 1.605 -3.076 1.00 1.32 H new ATOM 0 HB3 ARG A 21 11.964 1.994 -2.656 1.00 1.32 H new ATOM 0 HG2 ARG A 21 13.054 4.523 -2.676 1.00 1.50 H new ATOM 0 HG3 ARG A 21 14.073 3.745 -3.871 1.00 1.50 H new ATOM 0 HD2 ARG A 21 12.209 4.515 -5.174 1.00 1.74 H new ATOM 0 HD3 ARG A 21 11.813 2.830 -4.901 1.00 1.74 H new ATOM 0 HE ARG A 21 10.782 5.065 -3.086 1.00 1.75 H new ATOM 0 HH11 ARG A 21 9.161 3.942 -5.485 1.00 2.19 H new ATOM 0 HH12 ARG A 21 8.101 2.799 -4.652 1.00 2.19 H new ATOM 0 HH21 ARG A 21 10.024 2.770 -1.727 1.00 1.67 H new ATOM 0 HH22 ARG A 21 8.587 2.140 -2.539 1.00 1.67 H new ATOM 290 N ARG A 22 14.874 4.362 -0.369 1.00 1.09 N ATOM 291 CA ARG A 22 16.192 5.072 -0.249 1.00 1.11 C ATOM 292 C ARG A 22 17.238 4.212 0.485 1.00 0.90 C ATOM 293 O ARG A 22 18.421 4.326 0.230 1.00 0.87 O ATOM 294 CB ARG A 22 15.897 6.363 0.532 1.00 1.30 C ATOM 295 CG ARG A 22 15.361 6.035 1.932 1.00 1.23 C ATOM 296 CD ARG A 22 16.448 6.316 2.975 1.00 1.31 C ATOM 297 NE ARG A 22 15.708 6.575 4.245 1.00 1.44 N ATOM 298 CZ ARG A 22 16.144 6.076 5.369 1.00 1.42 C ATOM 299 NH1 ARG A 22 16.005 4.802 5.614 1.00 1.36 N ATOM 300 NH2 ARG A 22 16.717 6.853 6.247 1.00 1.58 N ATOM 0 H ARG A 22 14.092 4.822 0.098 1.00 1.09 H new ATOM 0 HA ARG A 22 16.616 5.280 -1.231 1.00 1.11 H new ATOM 0 HB2 ARG A 22 16.805 6.960 0.615 1.00 1.30 H new ATOM 0 HB3 ARG A 22 15.168 6.965 -0.011 1.00 1.30 H new ATOM 0 HG2 ARG A 22 14.476 6.635 2.144 1.00 1.23 H new ATOM 0 HG3 ARG A 22 15.057 4.989 1.981 1.00 1.23 H new ATOM 0 HD2 ARG A 22 17.124 5.467 3.078 1.00 1.31 H new ATOM 0 HD3 ARG A 22 17.056 7.175 2.690 1.00 1.31 H new ATOM 0 HE ARG A 22 14.861 7.143 4.234 1.00 1.44 H new ATOM 0 HH11 ARG A 22 15.556 4.197 4.927 1.00 1.36 H new ATOM 0 HH12 ARG A 22 16.346 4.411 6.493 1.00 1.36 H new ATOM 0 HH21 ARG A 22 16.823 7.849 6.054 1.00 1.58 H new ATOM 0 HH22 ARG A 22 17.058 6.464 7.126 1.00 1.58 H new HETATM 314 N SEP A 23 16.819 3.357 1.385 1.00 0.80 N HETATM 315 CA SEP A 23 17.804 2.498 2.120 1.00 0.70 C HETATM 316 CB SEP A 23 17.468 2.663 3.608 1.00 0.86 C HETATM 317 OG SEP A 23 16.056 2.683 3.785 1.00 0.91 O HETATM 318 C SEP A 23 17.677 1.025 1.695 1.00 0.57 C HETATM 319 O SEP A 23 18.601 0.253 1.857 1.00 0.62 O HETATM 320 P SEP A 23 14.995 1.523 4.011 1.00 0.89 P HETATM 321 O1P SEP A 23 14.287 1.882 5.272 1.00 1.16 O HETATM 322 O2P SEP A 23 15.841 0.179 4.048 1.00 0.77 O HETATM 323 O3P SEP A 23 14.134 1.500 2.694 1.00 0.97 O HETATM 0 HB3 SEP A 23 17.904 1.845 4.181 1.00 0.86 H new HETATM 0 HB2 SEP A 23 17.904 3.587 3.988 1.00 0.86 H new HETATM 0 HA SEP A 23 18.830 2.795 1.902 1.00 0.70 H new HETATM 0 H SEP A 23 16.120 3.890 1.903 1.00 0.80 H new HETATM 328 N SEP A 24 16.547 0.629 1.155 1.00 0.64 N HETATM 329 CA SEP A 24 16.373 -0.795 0.725 1.00 0.73 C HETATM 330 CB SEP A 24 14.872 -1.075 0.852 1.00 0.91 C HETATM 331 OG SEP A 24 14.185 -0.509 -0.258 1.00 1.03 O HETATM 332 C SEP A 24 16.844 -0.989 -0.725 1.00 0.79 C HETATM 333 O SEP A 24 17.340 -2.040 -1.083 1.00 0.91 O HETATM 334 P SEP A 24 13.207 -1.138 -1.342 1.00 1.31 P HETATM 335 O1P SEP A 24 12.997 -2.551 -0.914 1.00 1.43 O HETATM 336 O2P SEP A 24 11.918 -0.211 -1.324 1.00 1.47 O HETATM 337 O3P SEP A 24 13.927 -0.914 -2.727 1.00 1.41 O HETATM 0 HB3 SEP A 24 14.695 -2.150 0.893 1.00 0.91 H new HETATM 0 HB2 SEP A 24 14.491 -0.653 1.782 1.00 0.91 H new HETATM 0 HA SEP A 24 16.965 -1.477 1.335 1.00 0.73 H new HETATM 0 H SEP A 24 15.737 1.176 1.447 1.00 0.64 H new ATOM 342 N ALA A 25 16.693 0.014 -1.561 1.00 0.79 N ATOM 343 CA ALA A 25 17.136 -0.122 -2.986 1.00 0.89 C ATOM 344 C ALA A 25 18.639 0.151 -3.105 1.00 0.73 C ATOM 345 O ALA A 25 19.323 -0.459 -3.903 1.00 0.83 O ATOM 346 CB ALA A 25 16.334 0.926 -3.762 1.00 1.06 C ATOM 0 H ALA A 25 16.284 0.916 -1.319 1.00 0.79 H new ATOM 0 HA ALA A 25 16.966 -1.127 -3.372 1.00 0.89 H new ATOM 0 HB1 ALA A 25 16.606 0.885 -4.817 1.00 1.06 H new ATOM 0 HB2 ALA A 25 15.269 0.722 -3.654 1.00 1.06 H new ATOM 0 HB3 ALA A 25 16.555 1.918 -3.368 1.00 1.06 H new ATOM 352 N ASN A 26 19.159 1.053 -2.307 1.00 0.58 N ATOM 353 CA ASN A 26 20.624 1.359 -2.362 1.00 0.56 C ATOM 354 C ASN A 26 21.422 0.257 -1.655 1.00 0.61 C ATOM 355 O ASN A 26 22.527 -0.067 -2.047 1.00 0.75 O ATOM 356 CB ASN A 26 20.780 2.695 -1.631 1.00 0.67 C ATOM 357 CG ASN A 26 20.325 3.832 -2.548 1.00 0.83 C ATOM 358 OD1 ASN A 26 21.107 4.359 -3.313 1.00 1.02 O ATOM 359 ND2 ASN A 26 19.086 4.235 -2.508 1.00 1.03 N ATOM 0 H ASN A 26 18.632 1.591 -1.619 1.00 0.58 H new ATOM 0 HA ASN A 26 20.997 1.412 -3.385 1.00 0.56 H new ATOM 0 HB2 ASN A 26 20.188 2.692 -0.716 1.00 0.67 H new ATOM 0 HB3 ASN A 26 21.820 2.843 -1.338 1.00 0.67 H new ATOM 0 HD21 ASN A 26 18.776 4.991 -3.118 1.00 1.03 H new ATOM 0 HD22 ASN A 26 18.427 3.794 -1.866 1.00 1.03 H new ATOM 366 N TYR A 27 20.864 -0.326 -0.621 1.00 0.63 N ATOM 367 CA TYR A 27 21.582 -1.415 0.109 1.00 0.85 C ATOM 368 C TYR A 27 21.548 -2.713 -0.710 1.00 1.01 C ATOM 369 O TYR A 27 22.496 -3.476 -0.709 1.00 1.22 O ATOM 370 CB TYR A 27 20.818 -1.586 1.424 1.00 0.91 C ATOM 371 CG TYR A 27 21.583 -2.513 2.338 1.00 1.23 C ATOM 372 CD1 TYR A 27 22.679 -2.032 3.065 1.00 1.47 C ATOM 373 CD2 TYR A 27 21.193 -3.852 2.462 1.00 1.43 C ATOM 374 CE1 TYR A 27 23.387 -2.891 3.914 1.00 1.79 C ATOM 375 CE2 TYR A 27 21.901 -4.711 3.310 1.00 1.73 C ATOM 376 CZ TYR A 27 22.997 -4.231 4.037 1.00 1.88 C ATOM 377 OH TYR A 27 23.693 -5.077 4.875 1.00 2.21 O ATOM 0 H TYR A 27 19.942 -0.094 -0.252 1.00 0.63 H new ATOM 0 HA TYR A 27 22.632 -1.175 0.279 1.00 0.85 H new ATOM 0 HB2 TYR A 27 20.680 -0.617 1.905 1.00 0.91 H new ATOM 0 HB3 TYR A 27 19.824 -1.990 1.229 1.00 0.91 H new ATOM 0 HD1 TYR A 27 22.978 -0.999 2.971 1.00 1.47 H new ATOM 0 HD2 TYR A 27 20.346 -4.222 1.903 1.00 1.43 H new ATOM 0 HE1 TYR A 27 24.233 -2.521 4.474 1.00 1.79 H new ATOM 0 HE2 TYR A 27 21.602 -5.745 3.404 1.00 1.73 H new ATOM 0 HH TYR A 27 23.292 -5.971 4.845 1.00 2.21 H new ATOM 387 N ARG A 28 20.469 -2.965 -1.414 1.00 1.01 N ATOM 388 CA ARG A 28 20.390 -4.212 -2.234 1.00 1.28 C ATOM 389 C ARG A 28 21.192 -4.050 -3.535 1.00 1.26 C ATOM 390 O ARG A 28 21.742 -5.002 -4.044 1.00 1.50 O ATOM 391 CB ARG A 28 18.891 -4.442 -2.508 1.00 1.40 C ATOM 392 CG ARG A 28 18.375 -3.499 -3.607 1.00 1.31 C ATOM 393 CD ARG A 28 17.172 -4.145 -4.308 1.00 1.61 C ATOM 394 NE ARG A 28 15.982 -3.360 -3.866 1.00 1.49 N ATOM 395 CZ ARG A 28 15.071 -3.918 -3.116 1.00 1.73 C ATOM 396 NH1 ARG A 28 15.296 -4.099 -1.842 1.00 1.88 N ATOM 397 NH2 ARG A 28 13.935 -4.291 -3.641 1.00 2.17 N ATOM 0 H ARG A 28 19.646 -2.364 -1.455 1.00 1.01 H new ATOM 0 HA ARG A 28 20.822 -5.070 -1.718 1.00 1.28 H new ATOM 0 HB2 ARG A 28 18.728 -5.477 -2.808 1.00 1.40 H new ATOM 0 HB3 ARG A 28 18.323 -4.282 -1.592 1.00 1.40 H new ATOM 0 HG2 ARG A 28 18.087 -2.541 -3.174 1.00 1.31 H new ATOM 0 HG3 ARG A 28 19.166 -3.297 -4.329 1.00 1.31 H new ATOM 0 HD2 ARG A 28 17.284 -4.110 -5.392 1.00 1.61 H new ATOM 0 HD3 ARG A 28 17.074 -5.195 -4.031 1.00 1.61 H new ATOM 0 HE ARG A 28 15.880 -2.386 -4.151 1.00 1.49 H new ATOM 0 HH11 ARG A 28 16.183 -3.804 -1.434 1.00 1.88 H new ATOM 0 HH12 ARG A 28 14.585 -4.535 -1.255 1.00 1.88 H new ATOM 0 HH21 ARG A 28 13.761 -4.146 -4.636 1.00 2.17 H new ATOM 0 HH22 ARG A 28 13.222 -4.727 -3.057 1.00 2.17 H new ATOM 411 N ALA A 29 21.277 -2.852 -4.067 1.00 1.03 N ATOM 412 CA ALA A 29 22.060 -2.640 -5.329 1.00 1.06 C ATOM 413 C ALA A 29 23.551 -2.922 -5.087 1.00 1.22 C ATOM 414 O ALA A 29 24.262 -3.348 -5.977 1.00 1.44 O ATOM 415 CB ALA A 29 21.845 -1.170 -5.699 1.00 0.80 C ATOM 0 H ALA A 29 20.840 -2.014 -3.683 1.00 1.03 H new ATOM 0 HA ALA A 29 21.736 -3.309 -6.126 1.00 1.06 H new ATOM 0 HB1 ALA A 29 22.390 -0.942 -6.615 1.00 0.80 H new ATOM 0 HB2 ALA A 29 20.782 -0.985 -5.854 1.00 0.80 H new ATOM 0 HB3 ALA A 29 22.210 -0.535 -4.892 1.00 0.80 H new ATOM 421 N TYR A 30 24.022 -2.693 -3.882 1.00 1.30 N ATOM 422 CA TYR A 30 25.462 -2.953 -3.563 1.00 1.74 C ATOM 423 C TYR A 30 25.713 -4.464 -3.445 1.00 2.21 C ATOM 424 O TYR A 30 26.766 -4.957 -3.804 1.00 2.56 O ATOM 425 CB TYR A 30 25.699 -2.259 -2.215 1.00 1.95 C ATOM 426 CG TYR A 30 27.167 -2.318 -1.859 1.00 2.46 C ATOM 427 CD1 TYR A 30 28.074 -1.454 -2.485 1.00 2.53 C ATOM 428 CD2 TYR A 30 27.621 -3.241 -0.907 1.00 2.99 C ATOM 429 CE1 TYR A 30 29.435 -1.513 -2.161 1.00 3.04 C ATOM 430 CE2 TYR A 30 28.982 -3.298 -0.581 1.00 3.48 C ATOM 431 CZ TYR A 30 29.889 -2.435 -1.208 1.00 3.48 C ATOM 432 OH TYR A 30 31.231 -2.494 -0.889 1.00 4.00 O ATOM 0 H TYR A 30 23.468 -2.336 -3.104 1.00 1.30 H new ATOM 0 HA TYR A 30 26.133 -2.580 -4.337 1.00 1.74 H new ATOM 0 HB2 TYR A 30 25.370 -1.221 -2.267 1.00 1.95 H new ATOM 0 HB3 TYR A 30 25.107 -2.743 -1.438 1.00 1.95 H new ATOM 0 HD1 TYR A 30 27.724 -0.742 -3.218 1.00 2.53 H new ATOM 0 HD2 TYR A 30 26.922 -3.908 -0.425 1.00 2.99 H new ATOM 0 HE1 TYR A 30 30.135 -0.848 -2.645 1.00 3.04 H new ATOM 0 HE2 TYR A 30 29.332 -4.008 0.154 1.00 3.48 H new ATOM 0 HH TYR A 30 31.376 -3.186 -0.211 1.00 4.00 H new ATOM 442 N ALA A 31 24.749 -5.197 -2.944 1.00 2.31 N ATOM 443 CA ALA A 31 24.916 -6.675 -2.798 1.00 2.87 C ATOM 444 C ALA A 31 24.485 -7.389 -4.086 1.00 3.03 C ATOM 445 O ALA A 31 25.215 -8.200 -4.625 1.00 3.44 O ATOM 446 CB ALA A 31 24.001 -7.061 -1.632 1.00 2.93 C ATOM 0 H ALA A 31 23.850 -4.833 -2.629 1.00 2.31 H new ATOM 0 HA ALA A 31 25.952 -6.959 -2.614 1.00 2.87 H new ATOM 0 HB1 ALA A 31 24.066 -8.135 -1.459 1.00 2.93 H new ATOM 0 HB2 ALA A 31 24.313 -6.529 -0.733 1.00 2.93 H new ATOM 0 HB3 ALA A 31 22.972 -6.793 -1.873 1.00 2.93 H new ATOM 452 N THR A 32 23.310 -7.089 -4.585 1.00 2.80 N ATOM 453 CA THR A 32 22.833 -7.745 -5.842 1.00 3.13 C ATOM 454 C THR A 32 22.884 -6.753 -7.012 1.00 2.88 C ATOM 455 O THR A 32 22.274 -5.699 -6.907 1.00 2.64 O ATOM 456 CB THR A 32 21.385 -8.186 -5.566 1.00 3.28 C ATOM 457 OG1 THR A 32 20.628 -7.099 -5.045 1.00 2.82 O ATOM 458 CG2 THR A 32 21.380 -9.334 -4.555 1.00 3.67 C ATOM 459 OXT THR A 32 23.534 -7.066 -7.995 1.00 3.12 O ATOM 0 H THR A 32 22.661 -6.418 -4.175 1.00 2.80 H new ATOM 0 HA THR A 32 23.459 -8.594 -6.116 1.00 3.13 H new ATOM 0 HB THR A 32 20.936 -8.517 -6.503 1.00 3.28 H new ATOM 0 HG1 THR A 32 21.004 -6.254 -5.368 1.00 2.82 H new ATOM 0 HG21 THR A 32 20.353 -9.644 -4.362 1.00 3.67 H new ATOM 0 HG22 THR A 32 21.944 -10.176 -4.958 1.00 3.67 H new ATOM 0 HG23 THR A 32 21.840 -9.001 -3.624 1.00 3.67 H new TER 467 THR A 32