USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 318 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0516 X(o=-0.052,f=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 150:sc= -0.943 USER MOD Single : A 23 TYR OH : rot -46:sc= 0.155 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.00171 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.192 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.0695 X(o=-0.07,f=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.086 2.994 -9.127 1.00 0.00 N ATOM 2 CA GLY A 1 8.228 2.643 -10.293 1.00 0.00 C ATOM 3 C GLY A 1 6.899 3.369 -10.274 1.00 0.00 C ATOM 4 O GLY A 1 5.846 2.758 -10.463 1.00 0.00 O ATOM 0 H1 GLY A 1 9.983 2.471 -9.186 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.279 4.016 -9.133 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.595 2.740 -8.246 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.757 2.884 -11.215 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.051 1.568 -10.299 1.00 0.00 H new ATOM 10 N ARG A 2 6.944 4.678 -10.047 1.00 0.00 N ATOM 11 CA ARG A 2 5.734 5.489 -10.006 1.00 0.00 C ATOM 12 C ARG A 2 5.503 6.193 -11.341 1.00 0.00 C ATOM 13 O ARG A 2 5.208 7.388 -11.383 1.00 0.00 O ATOM 14 CB ARG A 2 5.824 6.520 -8.878 1.00 0.00 C ATOM 15 CG ARG A 2 5.335 5.999 -7.537 1.00 0.00 C ATOM 16 CD ARG A 2 6.424 6.060 -6.478 1.00 0.00 C ATOM 17 NE ARG A 2 6.614 7.414 -5.966 1.00 0.00 N ATOM 18 CZ ARG A 2 7.513 7.737 -5.039 1.00 0.00 C ATOM 19 NH1 ARG A 2 8.305 6.807 -4.520 1.00 0.00 N ATOM 20 NH2 ARG A 2 7.619 8.993 -4.627 1.00 0.00 N ATOM 0 H ARG A 2 7.806 5.199 -9.889 1.00 0.00 H new ATOM 0 HA ARG A 2 4.889 4.827 -9.816 1.00 0.00 H new ATOM 0 HB2 ARG A 2 6.859 6.845 -8.776 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.239 7.398 -9.152 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.476 6.586 -7.210 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.994 4.970 -7.649 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.167 5.394 -5.655 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.361 5.697 -6.900 1.00 0.00 H new ATOM 0 HE ARG A 2 6.023 8.156 -6.341 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.227 5.839 -4.831 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.992 7.060 -3.810 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.012 9.712 -5.020 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.308 9.240 -3.917 1.00 0.00 H new ATOM 34 N ALA A 3 5.641 5.444 -12.430 1.00 0.00 N ATOM 35 CA ALA A 3 5.447 5.994 -13.765 1.00 0.00 C ATOM 36 C ALA A 3 4.042 6.565 -13.925 1.00 0.00 C ATOM 37 O ALA A 3 3.843 7.576 -14.597 1.00 0.00 O ATOM 38 CB ALA A 3 5.707 4.928 -14.818 1.00 0.00 C ATOM 0 H ALA A 3 5.887 4.454 -12.413 1.00 0.00 H new ATOM 0 HA ALA A 3 6.160 6.807 -13.902 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.558 5.353 -15.811 1.00 0.00 H new ATOM 0 HB2 ALA A 3 6.732 4.569 -14.727 1.00 0.00 H new ATOM 0 HB3 ALA A 3 5.017 4.097 -14.672 1.00 0.00 H new ATOM 44 N MET A 4 3.069 5.909 -13.299 1.00 0.00 N ATOM 45 CA MET A 4 1.681 6.351 -13.369 1.00 0.00 C ATOM 46 C MET A 4 1.007 6.236 -12.005 1.00 0.00 C ATOM 47 O MET A 4 0.662 5.140 -11.562 1.00 0.00 O ATOM 48 CB MET A 4 0.912 5.524 -14.402 1.00 0.00 C ATOM 49 CG MET A 4 1.080 4.023 -14.228 1.00 0.00 C ATOM 50 SD MET A 4 -0.380 3.236 -13.519 1.00 0.00 S ATOM 51 CE MET A 4 0.372 1.919 -12.567 1.00 0.00 C ATOM 0 H MET A 4 3.217 5.070 -12.738 1.00 0.00 H new ATOM 0 HA MET A 4 1.672 7.398 -13.673 1.00 0.00 H new ATOM 0 HB2 MET A 4 -0.147 5.772 -14.338 1.00 0.00 H new ATOM 0 HB3 MET A 4 1.245 5.805 -15.401 1.00 0.00 H new ATOM 0 HG2 MET A 4 1.297 3.571 -15.196 1.00 0.00 H new ATOM 0 HG3 MET A 4 1.940 3.830 -13.586 1.00 0.00 H new ATOM 0 HE1 MET A 4 -0.406 1.341 -12.068 1.00 0.00 H new ATOM 0 HE2 MET A 4 0.938 1.267 -13.232 1.00 0.00 H new ATOM 0 HE3 MET A 4 1.042 2.346 -11.821 1.00 0.00 H new ATOM 61 N GLY A 5 0.824 7.373 -11.343 1.00 0.00 N ATOM 62 CA GLY A 5 0.193 7.375 -10.037 1.00 0.00 C ATOM 63 C GLY A 5 1.201 7.486 -8.905 1.00 0.00 C ATOM 64 O GLY A 5 1.807 6.489 -8.515 1.00 0.00 O ATOM 0 H GLY A 5 1.101 8.292 -11.687 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.509 8.207 -9.977 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.386 6.460 -9.915 1.00 0.00 H new ATOM 68 N PRO A 6 1.409 8.699 -8.360 1.00 0.00 N ATOM 69 CA PRO A 6 2.354 8.931 -7.272 1.00 0.00 C ATOM 70 C PRO A 6 1.782 8.537 -5.913 1.00 0.00 C ATOM 71 O PRO A 6 0.622 8.821 -5.609 1.00 0.00 O ATOM 72 CB PRO A 6 2.610 10.449 -7.322 1.00 0.00 C ATOM 73 CG PRO A 6 1.806 10.970 -8.475 1.00 0.00 C ATOM 74 CD PRO A 6 0.750 9.943 -8.762 1.00 0.00 C ATOM 0 HA PRO A 6 3.257 8.332 -7.391 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.308 10.926 -6.390 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.670 10.661 -7.459 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.355 11.931 -8.229 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.439 11.129 -9.348 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.160 10.124 -8.190 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.468 9.932 -9.815 1.00 0.00 H new ATOM 82 N LEU A 7 2.603 7.885 -5.095 1.00 0.00 N ATOM 83 CA LEU A 7 2.183 7.456 -3.764 1.00 0.00 C ATOM 84 C LEU A 7 3.386 7.312 -2.838 1.00 0.00 C ATOM 85 O LEU A 7 4.375 6.671 -3.195 1.00 0.00 O ATOM 86 CB LEU A 7 1.428 6.120 -3.824 1.00 0.00 C ATOM 87 CG LEU A 7 1.595 5.322 -5.125 1.00 0.00 C ATOM 88 CD1 LEU A 7 1.712 3.830 -4.835 1.00 0.00 C ATOM 89 CD2 LEU A 7 0.431 5.593 -6.065 1.00 0.00 C ATOM 0 H LEU A 7 3.565 7.642 -5.331 1.00 0.00 H new ATOM 0 HA LEU A 7 1.515 8.222 -3.372 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.759 5.498 -2.992 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.366 6.316 -3.673 1.00 0.00 H new ATOM 0 HG LEU A 7 2.516 5.646 -5.609 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.829 3.285 -5.772 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.579 3.650 -4.199 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.811 3.487 -4.326 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.564 5.020 -6.983 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.501 5.297 -5.584 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.395 6.656 -6.303 1.00 0.00 H new ATOM 101 N PRO A 8 3.317 7.883 -1.624 1.00 0.00 N ATOM 102 CA PRO A 8 4.408 7.781 -0.654 1.00 0.00 C ATOM 103 C PRO A 8 4.667 6.326 -0.281 1.00 0.00 C ATOM 104 O PRO A 8 3.926 5.437 -0.698 1.00 0.00 O ATOM 105 CB PRO A 8 3.899 8.570 0.560 1.00 0.00 C ATOM 106 CG PRO A 8 2.421 8.633 0.390 1.00 0.00 C ATOM 107 CD PRO A 8 2.175 8.647 -1.092 1.00 0.00 C ATOM 0 HA PRO A 8 5.351 8.166 -1.042 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.168 8.075 1.493 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.335 9.568 0.592 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.938 7.775 0.858 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.012 9.526 0.862 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.223 8.181 -1.348 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.149 9.662 -1.487 1.00 0.00 H new ATOM 115 N PRO A 9 5.718 6.053 0.505 1.00 0.00 N ATOM 116 CA PRO A 9 6.045 4.686 0.913 1.00 0.00 C ATOM 117 C PRO A 9 5.028 4.119 1.899 1.00 0.00 C ATOM 118 O PRO A 9 5.360 3.780 3.034 1.00 0.00 O ATOM 119 CB PRO A 9 7.420 4.827 1.571 1.00 0.00 C ATOM 120 CG PRO A 9 7.472 6.241 2.041 1.00 0.00 C ATOM 121 CD PRO A 9 6.666 7.040 1.053 1.00 0.00 C ATOM 0 HA PRO A 9 6.036 3.994 0.071 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.535 4.130 2.401 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.221 4.615 0.863 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.059 6.333 3.046 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.500 6.599 2.085 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.148 7.869 1.535 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.296 7.467 0.273 1.00 0.00 H new ATOM 129 N GLY A 10 3.785 4.018 1.444 1.00 0.00 N ATOM 130 CA GLY A 10 2.716 3.491 2.269 1.00 0.00 C ATOM 131 C GLY A 10 1.565 3.002 1.418 1.00 0.00 C ATOM 132 O GLY A 10 1.271 1.809 1.379 1.00 0.00 O ATOM 0 H GLY A 10 3.497 4.296 0.506 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.094 2.672 2.881 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.365 4.264 2.953 1.00 0.00 H new ATOM 136 N TRP A 11 0.931 3.930 0.711 1.00 0.00 N ATOM 137 CA TRP A 11 -0.175 3.596 -0.174 1.00 0.00 C ATOM 138 C TRP A 11 0.369 2.972 -1.450 1.00 0.00 C ATOM 139 O TRP A 11 1.063 3.633 -2.218 1.00 0.00 O ATOM 140 CB TRP A 11 -0.975 4.852 -0.520 1.00 0.00 C ATOM 141 CG TRP A 11 -2.269 4.560 -1.213 1.00 0.00 C ATOM 142 CD1 TRP A 11 -3.503 4.452 -0.640 1.00 0.00 C ATOM 143 CD2 TRP A 11 -2.453 4.335 -2.612 1.00 0.00 C ATOM 144 NE1 TRP A 11 -4.445 4.176 -1.602 1.00 0.00 N ATOM 145 CE2 TRP A 11 -3.824 4.098 -2.821 1.00 0.00 C ATOM 146 CE3 TRP A 11 -1.590 4.311 -3.709 1.00 0.00 C ATOM 147 CZ2 TRP A 11 -4.349 3.842 -4.086 1.00 0.00 C ATOM 148 CZ3 TRP A 11 -2.110 4.056 -4.962 1.00 0.00 C ATOM 149 CH2 TRP A 11 -3.477 3.826 -5.142 1.00 0.00 C ATOM 0 H TRP A 11 1.166 4.922 0.735 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.832 2.888 0.331 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.179 5.408 0.395 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.368 5.497 -1.156 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.709 4.567 0.414 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.443 4.050 -1.436 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.533 4.489 -3.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.404 3.663 -4.229 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.450 4.034 -5.817 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.854 3.631 -6.135 1.00 0.00 H new ATOM 160 N GLU A 12 0.074 1.697 -1.675 1.00 0.00 N ATOM 161 CA GLU A 12 0.570 1.019 -2.865 1.00 0.00 C ATOM 162 C GLU A 12 -0.503 0.165 -3.529 1.00 0.00 C ATOM 163 O GLU A 12 -0.693 -0.997 -3.176 1.00 0.00 O ATOM 164 CB GLU A 12 1.778 0.154 -2.509 1.00 0.00 C ATOM 165 CG GLU A 12 2.727 -0.060 -3.672 1.00 0.00 C ATOM 166 CD GLU A 12 3.856 0.951 -3.701 1.00 0.00 C ATOM 167 OE1 GLU A 12 4.633 1.001 -2.725 1.00 0.00 O ATOM 168 OE2 GLU A 12 3.963 1.693 -4.699 1.00 0.00 O ATOM 0 H GLU A 12 -0.498 1.119 -1.059 1.00 0.00 H new ATOM 0 HA GLU A 12 0.865 1.788 -3.579 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.321 0.621 -1.687 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.429 -0.815 -2.151 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.146 -1.065 -3.613 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.169 -0.002 -4.606 1.00 0.00 H new ATOM 175 N ARG A 13 -1.183 0.745 -4.513 1.00 0.00 N ATOM 176 CA ARG A 13 -2.219 0.030 -5.250 1.00 0.00 C ATOM 177 C ARG A 13 -1.703 -0.350 -6.630 1.00 0.00 C ATOM 178 O ARG A 13 -1.528 0.507 -7.496 1.00 0.00 O ATOM 179 CB ARG A 13 -3.485 0.876 -5.373 1.00 0.00 C ATOM 180 CG ARG A 13 -4.741 0.055 -5.616 1.00 0.00 C ATOM 181 CD ARG A 13 -5.777 0.840 -6.404 1.00 0.00 C ATOM 182 NE ARG A 13 -7.140 0.494 -6.008 1.00 0.00 N ATOM 183 CZ ARG A 13 -7.665 0.792 -4.823 1.00 0.00 C ATOM 184 NH1 ARG A 13 -6.946 1.441 -3.915 1.00 0.00 N ATOM 185 NH2 ARG A 13 -8.913 0.442 -4.543 1.00 0.00 N ATOM 0 H ARG A 13 -1.035 1.707 -4.818 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.471 -0.876 -4.700 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.613 1.460 -4.461 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.360 1.586 -6.191 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.483 -0.855 -6.158 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.166 -0.253 -4.661 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.615 1.907 -6.254 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.648 0.645 -7.469 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.723 -0.005 -6.680 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.986 1.714 -4.125 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.354 1.667 -3.008 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.471 -0.056 -5.237 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.315 0.671 -3.634 1.00 0.00 H new ATOM 199 N ARG A 14 -1.442 -1.637 -6.821 1.00 0.00 N ATOM 200 CA ARG A 14 -0.924 -2.125 -8.091 1.00 0.00 C ATOM 201 C ARG A 14 -1.565 -3.455 -8.469 1.00 0.00 C ATOM 202 O ARG A 14 -2.527 -3.894 -7.841 1.00 0.00 O ATOM 203 CB ARG A 14 0.601 -2.284 -8.020 1.00 0.00 C ATOM 204 CG ARG A 14 1.258 -1.534 -6.861 1.00 0.00 C ATOM 205 CD ARG A 14 0.997 -2.210 -5.519 1.00 0.00 C ATOM 206 NE ARG A 14 0.969 -3.669 -5.619 1.00 0.00 N ATOM 207 CZ ARG A 14 2.047 -4.443 -5.502 1.00 0.00 C ATOM 208 NH1 ARG A 14 3.247 -3.904 -5.327 1.00 0.00 N ATOM 209 NH2 ARG A 14 1.923 -5.762 -5.568 1.00 0.00 N ATOM 0 H ARG A 14 -1.580 -2.359 -6.114 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.172 -1.392 -8.858 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.841 -3.344 -7.934 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.035 -1.934 -8.957 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.333 -1.472 -7.032 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.881 -0.512 -6.831 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.770 -1.913 -4.811 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.046 -1.859 -5.119 1.00 0.00 H new ATOM 0 HE ARG A 14 0.070 -4.121 -5.788 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.349 -2.890 -5.281 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.067 -4.504 -5.238 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.004 -6.181 -5.708 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.747 -6.357 -5.479 1.00 0.00 H new ATOM 223 N VAL A 15 -1.022 -4.089 -9.502 1.00 0.00 N ATOM 224 CA VAL A 15 -1.537 -5.369 -9.972 1.00 0.00 C ATOM 225 C VAL A 15 -0.760 -6.535 -9.371 1.00 0.00 C ATOM 226 O VAL A 15 0.303 -6.349 -8.779 1.00 0.00 O ATOM 227 CB VAL A 15 -1.479 -5.477 -11.508 1.00 0.00 C ATOM 228 CG1 VAL A 15 -2.658 -4.756 -12.143 1.00 0.00 C ATOM 229 CG2 VAL A 15 -0.161 -4.934 -12.042 1.00 0.00 C ATOM 0 H VAL A 15 -0.224 -3.737 -10.031 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.577 -5.419 -9.649 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.541 -6.532 -11.776 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.597 -4.845 -13.228 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.589 -5.203 -11.794 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.634 -3.703 -11.863 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.145 -5.022 -13.128 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.059 -3.886 -11.761 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.666 -5.505 -11.620 1.00 0.00 H new ATOM 239 N ASP A 16 -1.299 -7.739 -9.531 1.00 0.00 N ATOM 240 CA ASP A 16 -0.661 -8.942 -9.009 1.00 0.00 C ATOM 241 C ASP A 16 -0.711 -10.070 -10.033 1.00 0.00 C ATOM 242 O ASP A 16 -1.788 -10.493 -10.452 1.00 0.00 O ATOM 243 CB ASP A 16 -1.341 -9.385 -7.715 1.00 0.00 C ATOM 244 CG ASP A 16 -2.798 -9.757 -7.923 1.00 0.00 C ATOM 245 OD1 ASP A 16 -3.419 -9.219 -8.863 1.00 0.00 O ATOM 246 OD2 ASP A 16 -3.314 -10.589 -7.148 1.00 0.00 O ATOM 0 H ASP A 16 -2.178 -7.908 -10.019 1.00 0.00 H new ATOM 0 HA ASP A 16 0.383 -8.708 -8.801 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.806 -10.240 -7.301 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.275 -8.582 -6.980 1.00 0.00 H new ATOM 251 N ASN A 17 0.461 -10.556 -10.432 1.00 0.00 N ATOM 252 CA ASN A 17 0.549 -11.638 -11.408 1.00 0.00 C ATOM 253 C ASN A 17 -0.274 -11.317 -12.653 1.00 0.00 C ATOM 254 O ASN A 17 -0.789 -12.215 -13.318 1.00 0.00 O ATOM 255 CB ASN A 17 0.064 -12.951 -10.788 1.00 0.00 C ATOM 256 CG ASN A 17 0.865 -14.146 -11.268 1.00 0.00 C ATOM 257 OD1 ASN A 17 0.337 -15.032 -11.939 1.00 0.00 O ATOM 258 ND2 ASN A 17 2.147 -14.175 -10.923 1.00 0.00 N ATOM 0 H ASN A 17 1.362 -10.218 -10.095 1.00 0.00 H new ATOM 0 HA ASN A 17 1.593 -11.745 -11.702 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.131 -12.884 -9.702 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.988 -13.099 -11.033 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.736 -14.954 -11.216 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.542 -13.418 -10.365 1.00 0.00 H new ATOM 265 N MET A 18 -0.394 -10.028 -12.957 1.00 0.00 N ATOM 266 CA MET A 18 -1.155 -9.581 -14.118 1.00 0.00 C ATOM 267 C MET A 18 -2.635 -9.922 -13.961 1.00 0.00 C ATOM 268 O MET A 18 -3.223 -10.598 -14.807 1.00 0.00 O ATOM 269 CB MET A 18 -0.598 -10.211 -15.398 1.00 0.00 C ATOM 270 CG MET A 18 0.407 -9.327 -16.121 1.00 0.00 C ATOM 271 SD MET A 18 -0.383 -8.076 -17.150 1.00 0.00 S ATOM 272 CE MET A 18 0.540 -6.615 -16.677 1.00 0.00 C ATOM 0 H MET A 18 0.027 -9.274 -12.414 1.00 0.00 H new ATOM 0 HA MET A 18 -1.059 -8.498 -14.191 1.00 0.00 H new ATOM 0 HB2 MET A 18 -0.123 -11.160 -15.150 1.00 0.00 H new ATOM 0 HB3 MET A 18 -1.424 -10.435 -16.073 1.00 0.00 H new ATOM 0 HG2 MET A 18 1.048 -8.837 -15.388 1.00 0.00 H new ATOM 0 HG3 MET A 18 1.051 -9.949 -16.742 1.00 0.00 H new ATOM 0 HE1 MET A 18 0.167 -5.754 -17.231 1.00 0.00 H new ATOM 0 HE2 MET A 18 0.420 -6.439 -15.608 1.00 0.00 H new ATOM 0 HE3 MET A 18 1.596 -6.762 -16.904 1.00 0.00 H new ATOM 282 N GLY A 19 -3.230 -9.451 -12.870 1.00 0.00 N ATOM 283 CA GLY A 19 -4.635 -9.715 -12.618 1.00 0.00 C ATOM 284 C GLY A 19 -5.361 -8.502 -12.068 1.00 0.00 C ATOM 285 O GLY A 19 -5.374 -7.442 -12.695 1.00 0.00 O ATOM 0 H GLY A 19 -2.764 -8.891 -12.156 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.114 -10.033 -13.544 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.726 -10.541 -11.912 1.00 0.00 H new ATOM 289 N ARG A 20 -5.963 -8.655 -10.893 1.00 0.00 N ATOM 290 CA ARG A 20 -6.691 -7.563 -10.261 1.00 0.00 C ATOM 291 C ARG A 20 -5.729 -6.599 -9.572 1.00 0.00 C ATOM 292 O ARG A 20 -4.529 -6.861 -9.485 1.00 0.00 O ATOM 293 CB ARG A 20 -7.703 -8.108 -9.249 1.00 0.00 C ATOM 294 CG ARG A 20 -9.153 -7.902 -9.664 1.00 0.00 C ATOM 295 CD ARG A 20 -9.487 -6.427 -9.817 1.00 0.00 C ATOM 296 NE ARG A 20 -9.655 -5.763 -8.525 1.00 0.00 N ATOM 297 CZ ARG A 20 -10.834 -5.537 -7.948 1.00 0.00 C ATOM 298 NH1 ARG A 20 -11.960 -5.934 -8.531 1.00 0.00 N ATOM 299 NH2 ARG A 20 -10.889 -4.917 -6.778 1.00 0.00 N ATOM 0 H ARG A 20 -5.961 -9.525 -10.360 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.229 -7.020 -11.038 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.523 -9.173 -9.106 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.537 -7.625 -8.286 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.339 -8.417 -10.606 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.812 -8.350 -8.920 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.694 -5.933 -10.377 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.402 -6.322 -10.400 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.816 -5.453 -8.035 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.927 -6.417 -9.429 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.858 -5.756 -8.081 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.029 -4.614 -6.321 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.791 -4.743 -6.335 1.00 0.00 H new ATOM 313 N ILE A 21 -6.262 -5.484 -9.088 1.00 0.00 N ATOM 314 CA ILE A 21 -5.452 -4.480 -8.410 1.00 0.00 C ATOM 315 C ILE A 21 -5.905 -4.285 -6.967 1.00 0.00 C ATOM 316 O ILE A 21 -7.097 -4.150 -6.693 1.00 0.00 O ATOM 317 CB ILE A 21 -5.514 -3.123 -9.140 1.00 0.00 C ATOM 318 CG1 ILE A 21 -5.258 -3.307 -10.638 1.00 0.00 C ATOM 319 CG2 ILE A 21 -4.509 -2.151 -8.539 1.00 0.00 C ATOM 320 CD1 ILE A 21 -6.293 -2.635 -11.515 1.00 0.00 C ATOM 0 H ILE A 21 -7.253 -5.252 -9.153 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.426 -4.847 -8.419 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.513 -2.707 -9.013 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.273 -2.909 -10.882 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.236 -4.373 -10.867 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.565 -1.198 -9.065 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.737 -1.997 -7.484 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.504 -2.561 -8.636 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.048 -2.807 -12.563 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.278 -3.050 -11.299 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.299 -1.564 -11.315 1.00 0.00 H new ATOM 332 N TYR A 22 -4.945 -4.265 -6.048 1.00 0.00 N ATOM 333 CA TYR A 22 -5.244 -4.078 -4.635 1.00 0.00 C ATOM 334 C TYR A 22 -4.314 -3.039 -4.024 1.00 0.00 C ATOM 335 O TYR A 22 -3.165 -2.901 -4.441 1.00 0.00 O ATOM 336 CB TYR A 22 -5.122 -5.405 -3.879 1.00 0.00 C ATOM 337 CG TYR A 22 -3.855 -6.175 -4.190 1.00 0.00 C ATOM 338 CD1 TYR A 22 -2.602 -5.645 -3.900 1.00 0.00 C ATOM 339 CD2 TYR A 22 -3.913 -7.439 -4.766 1.00 0.00 C ATOM 340 CE1 TYR A 22 -1.446 -6.351 -4.175 1.00 0.00 C ATOM 341 CE2 TYR A 22 -2.761 -8.151 -5.043 1.00 0.00 C ATOM 342 CZ TYR A 22 -1.531 -7.602 -4.746 1.00 0.00 C ATOM 343 OH TYR A 22 -0.382 -8.309 -5.017 1.00 0.00 O ATOM 0 H TYR A 22 -3.953 -4.376 -6.258 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.270 -3.721 -4.549 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.161 -5.206 -2.808 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.983 -6.029 -4.119 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.531 -4.665 -3.452 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.874 -7.872 -5.001 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.481 -5.924 -3.944 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.824 -9.132 -5.490 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.566 -9.269 -4.952 1.00 0.00 H new ATOM 353 N TYR A 23 -4.818 -2.312 -3.037 1.00 0.00 N ATOM 354 CA TYR A 23 -4.034 -1.286 -2.366 1.00 0.00 C ATOM 355 C TYR A 23 -3.293 -1.888 -1.177 1.00 0.00 C ATOM 356 O TYR A 23 -3.818 -1.956 -0.066 1.00 0.00 O ATOM 357 CB TYR A 23 -4.958 -0.125 -1.952 1.00 0.00 C ATOM 358 CG TYR A 23 -4.620 0.549 -0.636 1.00 0.00 C ATOM 359 CD1 TYR A 23 -3.306 0.823 -0.277 1.00 0.00 C ATOM 360 CD2 TYR A 23 -5.630 0.916 0.243 1.00 0.00 C ATOM 361 CE1 TYR A 23 -3.009 1.440 0.923 1.00 0.00 C ATOM 362 CE2 TYR A 23 -5.340 1.534 1.445 1.00 0.00 C ATOM 363 CZ TYR A 23 -4.029 1.794 1.780 1.00 0.00 C ATOM 364 OH TYR A 23 -3.736 2.409 2.974 1.00 0.00 O ATOM 0 H TYR A 23 -5.769 -2.414 -2.683 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.280 -0.886 -3.044 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.939 0.628 -2.740 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.979 -0.501 -1.894 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.504 0.549 -0.947 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.659 0.715 -0.017 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.982 1.644 1.188 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.137 1.812 2.118 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.994 1.940 3.410 1.00 0.00 H new ATOM 374 N VAL A 24 -2.066 -2.331 -1.431 1.00 0.00 N ATOM 375 CA VAL A 24 -1.241 -2.936 -0.397 1.00 0.00 C ATOM 376 C VAL A 24 -0.415 -1.881 0.332 1.00 0.00 C ATOM 377 O VAL A 24 0.278 -1.076 -0.292 1.00 0.00 O ATOM 378 CB VAL A 24 -0.310 -4.021 -0.981 1.00 0.00 C ATOM 379 CG1 VAL A 24 0.572 -3.448 -2.077 1.00 0.00 C ATOM 380 CG2 VAL A 24 0.535 -4.656 0.112 1.00 0.00 C ATOM 0 H VAL A 24 -1.622 -2.281 -2.348 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.915 -3.409 0.317 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.936 -4.797 -1.421 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.218 -4.232 -2.471 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.053 -3.055 -2.879 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.185 -2.645 -1.668 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.182 -5.417 -0.324 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.146 -3.891 0.590 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.117 -5.116 0.855 1.00 0.00 H new ATOM 390 N ASP A 25 -0.508 -1.888 1.657 1.00 0.00 N ATOM 391 CA ASP A 25 0.217 -0.930 2.481 1.00 0.00 C ATOM 392 C ASP A 25 1.688 -1.311 2.602 1.00 0.00 C ATOM 393 O ASP A 25 2.027 -2.346 3.175 1.00 0.00 O ATOM 394 CB ASP A 25 -0.416 -0.842 3.870 1.00 0.00 C ATOM 395 CG ASP A 25 -0.325 0.551 4.460 1.00 0.00 C ATOM 396 OD1 ASP A 25 0.807 1.018 4.708 1.00 0.00 O ATOM 397 OD2 ASP A 25 -1.384 1.176 4.674 1.00 0.00 O ATOM 0 H ASP A 25 -1.080 -2.548 2.184 1.00 0.00 H new ATOM 0 HA ASP A 25 0.156 0.045 1.997 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.463 -1.140 3.809 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.078 -1.549 4.537 1.00 0.00 H new ATOM 402 N HIS A 26 2.557 -0.464 2.064 1.00 0.00 N ATOM 403 CA HIS A 26 3.994 -0.705 2.115 1.00 0.00 C ATOM 404 C HIS A 26 4.532 -0.472 3.524 1.00 0.00 C ATOM 405 O HIS A 26 5.537 -1.060 3.921 1.00 0.00 O ATOM 406 CB HIS A 26 4.718 0.205 1.124 1.00 0.00 C ATOM 407 CG HIS A 26 6.084 -0.282 0.748 1.00 0.00 C ATOM 408 ND1 HIS A 26 7.242 0.224 1.301 1.00 0.00 N ATOM 409 CD2 HIS A 26 6.473 -1.233 -0.132 1.00 0.00 C ATOM 410 CE1 HIS A 26 8.284 -0.396 0.775 1.00 0.00 C ATOM 411 NE2 HIS A 26 7.845 -1.285 -0.096 1.00 0.00 N ATOM 0 H HIS A 26 2.291 0.397 1.587 1.00 0.00 H new ATOM 0 HA HIS A 26 4.175 -1.745 1.842 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.114 0.298 0.222 1.00 0.00 H new ATOM 0 HB3 HIS A 26 4.803 1.202 1.555 1.00 0.00 H new ATOM 0 HD2 HIS A 26 5.825 -1.839 -0.748 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.319 -0.207 1.017 1.00 0.00 H new ATOM 0 HE2 HIS A 26 8.430 -1.909 -0.652 1.00 0.00 H new ATOM 420 N PHE A 27 3.854 0.391 4.275 1.00 0.00 N ATOM 421 CA PHE A 27 4.260 0.702 5.640 1.00 0.00 C ATOM 422 C PHE A 27 4.296 -0.556 6.503 1.00 0.00 C ATOM 423 O PHE A 27 5.016 -0.613 7.500 1.00 0.00 O ATOM 424 CB PHE A 27 3.307 1.733 6.253 1.00 0.00 C ATOM 425 CG PHE A 27 4.013 2.868 6.939 1.00 0.00 C ATOM 426 CD1 PHE A 27 4.963 3.618 6.265 1.00 0.00 C ATOM 427 CD2 PHE A 27 3.722 3.188 8.256 1.00 0.00 C ATOM 428 CE1 PHE A 27 5.613 4.664 6.894 1.00 0.00 C ATOM 429 CE2 PHE A 27 4.368 4.233 8.889 1.00 0.00 C ATOM 430 CZ PHE A 27 5.315 4.972 8.206 1.00 0.00 C ATOM 0 H PHE A 27 3.020 0.887 3.960 1.00 0.00 H new ATOM 0 HA PHE A 27 5.266 1.120 5.606 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.666 2.135 5.468 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.657 1.233 6.971 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.198 3.383 5.237 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.982 2.614 8.794 1.00 0.00 H new ATOM 0 HE1 PHE A 27 6.354 5.240 6.359 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.133 4.472 9.916 1.00 0.00 H new ATOM 0 HZ PHE A 27 5.821 5.789 8.698 1.00 0.00 H new ATOM 440 N THR A 28 3.515 -1.561 6.116 1.00 0.00 N ATOM 441 CA THR A 28 3.464 -2.813 6.862 1.00 0.00 C ATOM 442 C THR A 28 3.680 -4.014 5.939 1.00 0.00 C ATOM 443 O THR A 28 4.811 -4.466 5.759 1.00 0.00 O ATOM 444 CB THR A 28 2.127 -2.939 7.601 1.00 0.00 C ATOM 445 OG1 THR A 28 1.151 -2.093 7.020 1.00 0.00 O ATOM 446 CG2 THR A 28 2.221 -2.589 9.071 1.00 0.00 C ATOM 0 H THR A 28 2.912 -1.533 5.294 1.00 0.00 H new ATOM 0 HA THR A 28 4.271 -2.803 7.595 1.00 0.00 H new ATOM 0 HB THR A 28 1.845 -3.988 7.510 1.00 0.00 H new ATOM 0 HG1 THR A 28 0.305 -2.189 7.505 1.00 0.00 H new ATOM 0 HG21 THR A 28 1.241 -2.699 9.535 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.930 -3.257 9.559 1.00 0.00 H new ATOM 0 HG23 THR A 28 2.560 -1.559 9.179 1.00 0.00 H new ATOM 454 N ARG A 29 2.595 -4.528 5.359 1.00 0.00 N ATOM 455 CA ARG A 29 2.679 -5.677 4.457 1.00 0.00 C ATOM 456 C ARG A 29 1.293 -6.149 4.025 1.00 0.00 C ATOM 457 O ARG A 29 1.138 -6.740 2.956 1.00 0.00 O ATOM 458 CB ARG A 29 3.428 -6.832 5.129 1.00 0.00 C ATOM 459 CG ARG A 29 2.917 -7.157 6.524 1.00 0.00 C ATOM 460 CD ARG A 29 3.970 -6.877 7.585 1.00 0.00 C ATOM 461 NE ARG A 29 3.380 -6.366 8.820 1.00 0.00 N ATOM 462 CZ ARG A 29 2.794 -7.136 9.735 1.00 0.00 C ATOM 463 NH1 ARG A 29 2.721 -8.449 9.560 1.00 0.00 N ATOM 464 NH2 ARG A 29 2.281 -6.589 10.829 1.00 0.00 N ATOM 0 H ARG A 29 1.651 -4.168 5.497 1.00 0.00 H new ATOM 0 HA ARG A 29 3.226 -5.358 3.570 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.345 -7.721 4.504 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.487 -6.582 5.188 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.024 -6.567 6.732 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.624 -8.206 6.570 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.522 -7.792 7.799 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.689 -6.154 7.200 1.00 0.00 H new ATOM 0 HE ARG A 29 3.419 -5.361 8.991 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.115 -8.874 8.721 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.271 -9.033 10.265 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.336 -5.580 10.968 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.832 -7.177 11.531 1.00 0.00 H new ATOM 478 N THR A 30 0.284 -5.891 4.854 1.00 0.00 N ATOM 479 CA THR A 30 -1.079 -6.298 4.536 1.00 0.00 C ATOM 480 C THR A 30 -1.619 -5.482 3.373 1.00 0.00 C ATOM 481 O THR A 30 -1.003 -4.503 2.951 1.00 0.00 O ATOM 482 CB THR A 30 -1.989 -6.126 5.754 1.00 0.00 C ATOM 483 OG1 THR A 30 -1.326 -6.530 6.938 1.00 0.00 O ATOM 484 CG2 THR A 30 -3.277 -6.918 5.653 1.00 0.00 C ATOM 0 H THR A 30 0.385 -5.405 5.745 1.00 0.00 H new ATOM 0 HA THR A 30 -1.062 -7.351 4.254 1.00 0.00 H new ATOM 0 HB THR A 30 -2.235 -5.064 5.784 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.924 -6.410 7.705 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.877 -6.753 6.548 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.836 -6.593 4.776 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.045 -7.979 5.563 1.00 0.00 H new ATOM 492 N THR A 31 -2.768 -5.890 2.849 1.00 0.00 N ATOM 493 CA THR A 31 -3.372 -5.188 1.725 1.00 0.00 C ATOM 494 C THR A 31 -4.825 -4.859 1.977 1.00 0.00 C ATOM 495 O THR A 31 -5.473 -5.434 2.853 1.00 0.00 O ATOM 496 CB THR A 31 -3.298 -6.035 0.460 1.00 0.00 C ATOM 497 OG1 THR A 31 -1.989 -6.530 0.253 1.00 0.00 O ATOM 498 CG2 THR A 31 -3.718 -5.282 -0.785 1.00 0.00 C ATOM 0 H THR A 31 -3.296 -6.697 3.181 1.00 0.00 H new ATOM 0 HA THR A 31 -2.809 -4.262 1.602 1.00 0.00 H new ATOM 0 HB THR A 31 -3.997 -6.855 0.622 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.969 -7.071 -0.564 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.643 -5.940 -1.651 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.748 -4.943 -0.675 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.066 -4.420 -0.927 1.00 0.00 H new ATOM 506 N THR A 32 -5.337 -3.952 1.163 1.00 0.00 N ATOM 507 CA THR A 32 -6.722 -3.559 1.242 1.00 0.00 C ATOM 508 C THR A 32 -7.298 -3.442 -0.166 1.00 0.00 C ATOM 509 O THR A 32 -6.789 -2.701 -1.008 1.00 0.00 O ATOM 510 CB THR A 32 -6.874 -2.250 2.014 1.00 0.00 C ATOM 511 OG1 THR A 32 -7.510 -2.472 3.259 1.00 0.00 O ATOM 512 CG2 THR A 32 -7.671 -1.203 1.272 1.00 0.00 C ATOM 0 H THR A 32 -4.804 -3.474 0.436 1.00 0.00 H new ATOM 0 HA THR A 32 -7.279 -4.321 1.786 1.00 0.00 H new ATOM 0 HB THR A 32 -5.858 -1.879 2.150 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.596 -1.622 3.739 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.739 -0.300 1.879 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.177 -0.970 0.329 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.673 -1.582 1.072 1.00 0.00 H new ATOM 520 N TRP A 33 -8.343 -4.201 -0.407 1.00 0.00 N ATOM 521 CA TRP A 33 -9.003 -4.237 -1.695 1.00 0.00 C ATOM 522 C TRP A 33 -10.245 -5.123 -1.612 1.00 0.00 C ATOM 523 O TRP A 33 -11.228 -4.917 -2.324 1.00 0.00 O ATOM 524 CB TRP A 33 -8.032 -4.781 -2.737 1.00 0.00 C ATOM 525 CG TRP A 33 -7.958 -6.278 -2.750 1.00 0.00 C ATOM 526 CD1 TRP A 33 -8.327 -7.112 -3.766 1.00 0.00 C ATOM 527 CD2 TRP A 33 -7.495 -7.112 -1.689 1.00 0.00 C ATOM 528 NE1 TRP A 33 -8.122 -8.419 -3.396 1.00 0.00 N ATOM 529 CE2 TRP A 33 -7.611 -8.445 -2.124 1.00 0.00 C ATOM 530 CE3 TRP A 33 -6.990 -6.862 -0.409 1.00 0.00 C ATOM 531 CZ2 TRP A 33 -7.244 -9.521 -1.322 1.00 0.00 C ATOM 532 CZ3 TRP A 33 -6.627 -7.928 0.383 1.00 0.00 C ATOM 533 CH2 TRP A 33 -6.755 -9.242 -0.075 1.00 0.00 C ATOM 0 H TRP A 33 -8.763 -4.816 0.290 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.312 -3.232 -1.982 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -8.334 -4.430 -3.724 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -7.038 -4.376 -2.545 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -8.721 -6.792 -4.719 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.318 -9.237 -3.973 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -6.886 -5.849 -0.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.341 -10.538 -1.671 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.237 -7.746 1.374 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.461 -10.056 0.571 1.00 0.00 H new ATOM 544 N GLN A 34 -10.171 -6.116 -0.726 1.00 0.00 N ATOM 545 CA GLN A 34 -11.262 -7.060 -0.516 1.00 0.00 C ATOM 546 C GLN A 34 -11.935 -6.806 0.830 1.00 0.00 C ATOM 547 O GLN A 34 -11.427 -7.214 1.873 1.00 0.00 O ATOM 548 CB GLN A 34 -10.730 -8.497 -0.574 1.00 0.00 C ATOM 549 CG GLN A 34 -10.945 -9.169 -1.920 1.00 0.00 C ATOM 550 CD GLN A 34 -11.721 -10.468 -1.809 1.00 0.00 C ATOM 551 OE1 GLN A 34 -11.273 -11.515 -2.274 1.00 0.00 O ATOM 552 NE2 GLN A 34 -12.894 -10.405 -1.188 1.00 0.00 N ATOM 0 H GLN A 34 -9.356 -6.286 -0.137 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.000 -6.921 -1.306 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.664 -8.491 -0.346 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.218 -9.088 0.201 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -11.480 -8.487 -2.581 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -9.977 -9.367 -2.381 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -13.228 -9.515 -0.817 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -13.461 -11.246 -1.082 1.00 0.00 H new ATOM 561 N ARG A 35 -13.076 -6.124 0.798 1.00 0.00 N ATOM 562 CA ARG A 35 -13.815 -5.811 2.018 1.00 0.00 C ATOM 563 C ARG A 35 -14.829 -6.908 2.344 1.00 0.00 C ATOM 564 O ARG A 35 -15.839 -7.049 1.655 1.00 0.00 O ATOM 565 CB ARG A 35 -14.533 -4.468 1.867 1.00 0.00 C ATOM 566 CG ARG A 35 -15.566 -4.453 0.752 1.00 0.00 C ATOM 567 CD ARG A 35 -15.577 -3.119 0.021 1.00 0.00 C ATOM 568 NE ARG A 35 -16.187 -2.060 0.822 1.00 0.00 N ATOM 569 CZ ARG A 35 -16.017 -0.761 0.585 1.00 0.00 C ATOM 570 NH1 ARG A 35 -15.261 -0.356 -0.428 1.00 0.00 N ATOM 571 NH2 ARG A 35 -16.607 0.137 1.362 1.00 0.00 N ATOM 0 H ARG A 35 -13.509 -5.778 -0.058 1.00 0.00 H new ATOM 0 HA ARG A 35 -13.101 -5.749 2.840 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -15.023 -4.219 2.808 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -13.794 -3.690 1.677 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -15.352 -5.255 0.045 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -16.554 -4.650 1.167 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -14.555 -2.837 -0.234 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -16.123 -3.224 -0.917 1.00 0.00 H new ATOM 0 HE ARG A 35 -16.777 -2.332 1.608 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -14.806 -1.042 -1.031 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -15.135 0.641 -0.604 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -17.191 -0.168 2.141 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -16.477 1.132 1.181 1.00 0.00 H new ATOM 585 N PRO A 36 -14.579 -7.703 3.403 1.00 0.00 N ATOM 586 CA PRO A 36 -15.479 -8.783 3.810 1.00 0.00 C ATOM 587 C PRO A 36 -16.740 -8.257 4.488 1.00 0.00 C ATOM 588 O PRO A 36 -16.747 -7.998 5.691 1.00 0.00 O ATOM 589 CB PRO A 36 -14.645 -9.607 4.808 1.00 0.00 C ATOM 590 CG PRO A 36 -13.264 -9.036 4.759 1.00 0.00 C ATOM 591 CD PRO A 36 -13.411 -7.620 4.286 1.00 0.00 C ATOM 0 HA PRO A 36 -15.826 -9.359 2.953 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -15.060 -9.539 5.814 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -14.641 -10.662 4.536 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.794 -9.071 5.742 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.630 -9.608 4.082 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.576 -6.930 5.114 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -12.524 -7.275 3.755 1.00 0.00 H new ATOM 599 N THR A 37 -17.807 -8.105 3.710 1.00 0.00 N ATOM 600 CA THR A 37 -19.073 -7.612 4.242 1.00 0.00 C ATOM 601 C THR A 37 -19.650 -8.589 5.260 1.00 0.00 C ATOM 602 O THR A 37 -20.050 -8.194 6.356 1.00 0.00 O ATOM 603 CB THR A 37 -20.075 -7.384 3.109 1.00 0.00 C ATOM 604 OG1 THR A 37 -21.315 -6.929 3.621 1.00 0.00 O ATOM 605 CG2 THR A 37 -20.346 -8.625 2.286 1.00 0.00 C ATOM 0 H THR A 37 -17.821 -8.315 2.712 1.00 0.00 H new ATOM 0 HA THR A 37 -18.883 -6.663 4.743 1.00 0.00 H new ATOM 0 HB THR A 37 -19.614 -6.636 2.464 1.00 0.00 H new ATOM 0 HG1 THR A 37 -21.942 -6.787 2.881 1.00 0.00 H new ATOM 0 HG21 THR A 37 -21.065 -8.391 1.501 1.00 0.00 H new ATOM 0 HG22 THR A 37 -19.417 -8.973 1.835 1.00 0.00 H new ATOM 0 HG23 THR A 37 -20.752 -9.406 2.929 1.00 0.00 H new ATOM 613 N LEU A 38 -19.686 -9.868 4.894 1.00 0.00 N ATOM 614 CA LEU A 38 -20.212 -10.905 5.777 1.00 0.00 C ATOM 615 C LEU A 38 -21.611 -10.550 6.273 1.00 0.00 C ATOM 616 O LEU A 38 -21.884 -10.587 7.474 1.00 0.00 O ATOM 617 CB LEU A 38 -19.269 -11.114 6.966 1.00 0.00 C ATOM 618 CG LEU A 38 -19.077 -12.571 7.392 1.00 0.00 C ATOM 619 CD1 LEU A 38 -17.645 -12.814 7.839 1.00 0.00 C ATOM 620 CD2 LEU A 38 -20.053 -12.932 8.503 1.00 0.00 C ATOM 0 H LEU A 38 -19.357 -10.211 3.992 1.00 0.00 H new ATOM 0 HA LEU A 38 -20.280 -11.831 5.207 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -18.295 -10.693 6.716 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -19.651 -10.550 7.817 1.00 0.00 H new ATOM 0 HG LEU A 38 -19.279 -13.211 6.533 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -17.529 -13.856 8.138 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -16.965 -12.595 7.016 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -17.413 -12.166 8.684 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -19.904 -13.972 8.795 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -19.880 -12.285 9.363 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -21.075 -12.798 8.148 1.00 0.00 H new ATOM 632 N GLU A 39 -22.496 -10.208 5.343 1.00 0.00 N ATOM 633 CA GLU A 39 -23.866 -9.849 5.688 1.00 0.00 C ATOM 634 C GLU A 39 -24.846 -10.377 4.645 1.00 0.00 C ATOM 635 O GLU A 39 -25.726 -11.183 5.017 1.00 0.00 O ATOM 636 CB GLU A 39 -24.003 -8.329 5.810 1.00 0.00 C ATOM 637 CG GLU A 39 -23.690 -7.801 7.200 1.00 0.00 C ATOM 638 CD GLU A 39 -24.437 -6.521 7.519 1.00 0.00 C ATOM 639 OE1 GLU A 39 -25.511 -6.295 6.923 1.00 0.00 O ATOM 640 OE2 GLU A 39 -23.947 -5.743 8.367 1.00 0.00 O ATOM 641 OXT GLU A 39 -24.727 -9.981 3.467 1.00 0.00 O ATOM 0 H GLU A 39 -22.289 -10.172 4.345 1.00 0.00 H new ATOM 0 HA GLU A 39 -24.104 -10.306 6.648 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -23.336 -7.853 5.091 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -25.019 -8.041 5.541 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -23.945 -8.560 7.939 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -22.618 -7.622 7.284 1.00 0.00 H new TER 648 GLU A 39