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 X(o=0,f=-0.42) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 150:sc= -2.49 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.0039) USER MOD Single : A 28 THR OG1 : rot -113:sc= -0.665 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.015 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -3.29! C(o=-3.3!,f=-4.5!) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.929 17.504 -9.787 1.00 0.00 N ATOM 2 CA GLY A 1 -5.802 16.782 -8.492 1.00 0.00 C ATOM 3 C GLY A 1 -4.570 17.199 -7.713 1.00 0.00 C ATOM 4 O GLY A 1 -3.497 17.381 -8.289 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.786 17.183 -10.281 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.994 18.527 -9.609 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.096 17.307 -10.377 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.690 16.968 -7.888 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.763 15.709 -8.680 1.00 0.00 H new ATOM 10 N ARG A 2 -4.723 17.352 -6.402 1.00 0.00 N ATOM 11 CA ARG A 2 -3.613 17.750 -5.544 1.00 0.00 C ATOM 12 C ARG A 2 -3.103 16.565 -4.730 1.00 0.00 C ATOM 13 O ARG A 2 -1.896 16.358 -4.606 1.00 0.00 O ATOM 14 CB ARG A 2 -4.046 18.879 -4.606 1.00 0.00 C ATOM 15 CG ARG A 2 -4.102 20.241 -5.280 1.00 0.00 C ATOM 16 CD ARG A 2 -2.908 21.104 -4.902 1.00 0.00 C ATOM 17 NE ARG A 2 -2.271 21.700 -6.074 1.00 0.00 N ATOM 18 CZ ARG A 2 -1.301 22.608 -6.009 1.00 0.00 C ATOM 19 NH1 ARG A 2 -0.853 23.028 -4.830 1.00 0.00 N ATOM 20 NH2 ARG A 2 -0.775 23.099 -7.124 1.00 0.00 N ATOM 0 H ARG A 2 -5.605 17.206 -5.910 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.803 18.106 -6.181 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.029 18.644 -4.197 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.354 18.927 -3.765 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.129 20.111 -6.362 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.023 20.750 -4.997 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.232 21.894 -4.224 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.180 20.499 -4.362 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.589 21.402 -6.996 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.253 22.654 -3.970 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.109 23.724 -4.786 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.114 22.780 -8.031 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.031 23.795 -7.074 1.00 0.00 H new ATOM 34 N ALA A 3 -4.032 15.791 -4.177 1.00 0.00 N ATOM 35 CA ALA A 3 -3.676 14.627 -3.373 1.00 0.00 C ATOM 36 C ALA A 3 -4.303 13.357 -3.942 1.00 0.00 C ATOM 37 O ALA A 3 -4.815 12.519 -3.200 1.00 0.00 O ATOM 38 CB ALA A 3 -4.108 14.832 -1.930 1.00 0.00 C ATOM 0 H ALA A 3 -5.035 15.949 -4.271 1.00 0.00 H new ATOM 0 HA ALA A 3 -2.593 14.511 -3.402 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.836 13.956 -1.341 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.610 15.712 -1.523 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -5.188 14.975 -1.890 1.00 0.00 H new ATOM 44 N MET A 4 -4.260 13.223 -5.263 1.00 0.00 N ATOM 45 CA MET A 4 -4.824 12.056 -5.930 1.00 0.00 C ATOM 46 C MET A 4 -3.960 11.632 -7.113 1.00 0.00 C ATOM 47 O MET A 4 -4.471 11.172 -8.134 1.00 0.00 O ATOM 48 CB MET A 4 -6.249 12.353 -6.403 1.00 0.00 C ATOM 49 CG MET A 4 -7.168 12.832 -5.292 1.00 0.00 C ATOM 50 SD MET A 4 -8.912 12.732 -5.742 1.00 0.00 S ATOM 51 CE MET A 4 -9.679 12.734 -4.125 1.00 0.00 C ATOM 0 H MET A 4 -3.841 13.908 -5.892 1.00 0.00 H new ATOM 0 HA MET A 4 -4.850 11.236 -5.212 1.00 0.00 H new ATOM 0 HB2 MET A 4 -6.213 13.110 -7.186 1.00 0.00 H new ATOM 0 HB3 MET A 4 -6.670 11.452 -6.850 1.00 0.00 H new ATOM 0 HG2 MET A 4 -6.993 12.234 -4.398 1.00 0.00 H new ATOM 0 HG3 MET A 4 -6.920 13.863 -5.040 1.00 0.00 H new ATOM 0 HE1 MET A 4 -10.762 12.676 -4.236 1.00 0.00 H new ATOM 0 HE2 MET A 4 -9.326 11.875 -3.554 1.00 0.00 H new ATOM 0 HE3 MET A 4 -9.417 13.652 -3.599 1.00 0.00 H new ATOM 61 N GLY A 5 -2.649 11.787 -6.969 1.00 0.00 N ATOM 62 CA GLY A 5 -1.734 11.414 -8.033 1.00 0.00 C ATOM 63 C GLY A 5 -0.808 10.281 -7.627 1.00 0.00 C ATOM 64 O GLY A 5 -1.226 9.124 -7.586 1.00 0.00 O ATOM 0 H GLY A 5 -2.202 12.165 -6.133 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.305 11.116 -8.912 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.139 12.282 -8.318 1.00 0.00 H new ATOM 68 N PRO A 6 0.467 10.581 -7.317 1.00 0.00 N ATOM 69 CA PRO A 6 1.439 9.562 -6.911 1.00 0.00 C ATOM 70 C PRO A 6 1.163 9.031 -5.508 1.00 0.00 C ATOM 71 O PRO A 6 0.195 9.434 -4.863 1.00 0.00 O ATOM 72 CB PRO A 6 2.771 10.311 -6.946 1.00 0.00 C ATOM 73 CG PRO A 6 2.410 11.736 -6.704 1.00 0.00 C ATOM 74 CD PRO A 6 1.058 11.934 -7.334 1.00 0.00 C ATOM 0 HA PRO A 6 1.410 8.686 -7.559 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.454 9.940 -6.182 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.270 10.187 -7.907 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.379 11.955 -5.637 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.148 12.406 -7.145 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.453 12.643 -6.770 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.141 12.323 -8.349 1.00 0.00 H new ATOM 82 N LEU A 7 2.016 8.125 -5.040 1.00 0.00 N ATOM 83 CA LEU A 7 1.857 7.546 -3.711 1.00 0.00 C ATOM 84 C LEU A 7 3.203 7.381 -3.012 1.00 0.00 C ATOM 85 O LEU A 7 4.054 6.616 -3.467 1.00 0.00 O ATOM 86 CB LEU A 7 1.160 6.182 -3.792 1.00 0.00 C ATOM 87 CG LEU A 7 1.324 5.433 -5.122 1.00 0.00 C ATOM 88 CD1 LEU A 7 1.582 3.948 -4.886 1.00 0.00 C ATOM 89 CD2 LEU A 7 0.092 5.625 -5.992 1.00 0.00 C ATOM 0 H LEU A 7 2.822 7.777 -5.560 1.00 0.00 H new ATOM 0 HA LEU A 7 1.242 8.234 -3.131 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.542 5.550 -2.990 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.096 6.326 -3.605 1.00 0.00 H new ATOM 0 HG LEU A 7 2.188 5.848 -5.641 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.694 3.441 -5.845 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.494 3.826 -4.302 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.742 3.515 -4.343 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.223 5.088 -6.932 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.784 5.238 -5.472 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.047 6.687 -6.197 1.00 0.00 H new ATOM 101 N PRO A 8 3.413 8.077 -1.879 1.00 0.00 N ATOM 102 CA PRO A 8 4.659 7.969 -1.122 1.00 0.00 C ATOM 103 C PRO A 8 4.817 6.576 -0.526 1.00 0.00 C ATOM 104 O PRO A 8 3.854 5.810 -0.469 1.00 0.00 O ATOM 105 CB PRO A 8 4.507 9.017 -0.016 1.00 0.00 C ATOM 106 CG PRO A 8 3.035 9.205 0.131 1.00 0.00 C ATOM 107 CD PRO A 8 2.454 8.996 -1.239 1.00 0.00 C ATOM 0 HA PRO A 8 5.541 8.131 -1.742 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.957 8.676 0.916 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.000 9.951 -0.286 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.620 8.493 0.844 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.804 10.202 0.505 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.454 8.564 -1.190 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.369 9.934 -1.787 1.00 0.00 H new ATOM 115 N PRO A 9 6.028 6.215 -0.079 1.00 0.00 N ATOM 116 CA PRO A 9 6.279 4.896 0.504 1.00 0.00 C ATOM 117 C PRO A 9 5.261 4.541 1.584 1.00 0.00 C ATOM 118 O PRO A 9 5.417 4.902 2.750 1.00 0.00 O ATOM 119 CB PRO A 9 7.682 5.030 1.099 1.00 0.00 C ATOM 120 CG PRO A 9 8.336 6.097 0.290 1.00 0.00 C ATOM 121 CD PRO A 9 7.241 7.053 -0.106 1.00 0.00 C ATOM 0 HA PRO A 9 6.196 4.098 -0.233 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.640 5.302 2.154 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.231 4.091 1.034 1.00 0.00 H new ATOM 0 HG2 PRO A 9 9.107 6.606 0.868 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.822 5.676 -0.590 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.167 7.889 0.589 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.415 7.476 -1.095 1.00 0.00 H new ATOM 129 N GLY A 10 4.217 3.834 1.173 1.00 0.00 N ATOM 130 CA GLY A 10 3.164 3.430 2.087 1.00 0.00 C ATOM 131 C GLY A 10 1.945 2.952 1.332 1.00 0.00 C ATOM 132 O GLY A 10 1.653 1.755 1.297 1.00 0.00 O ATOM 0 H GLY A 10 4.079 3.529 0.209 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.528 2.635 2.738 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.893 4.268 2.729 1.00 0.00 H new ATOM 136 N TRP A 11 1.249 3.888 0.698 1.00 0.00 N ATOM 137 CA TRP A 11 0.075 3.564 -0.096 1.00 0.00 C ATOM 138 C TRP A 11 0.515 2.972 -1.428 1.00 0.00 C ATOM 139 O TRP A 11 1.147 3.655 -2.228 1.00 0.00 O ATOM 140 CB TRP A 11 -0.755 4.825 -0.348 1.00 0.00 C ATOM 141 CG TRP A 11 -2.100 4.547 -0.939 1.00 0.00 C ATOM 142 CD1 TRP A 11 -3.288 4.472 -0.275 1.00 0.00 C ATOM 143 CD2 TRP A 11 -2.392 4.307 -2.317 1.00 0.00 C ATOM 144 NE1 TRP A 11 -4.306 4.202 -1.160 1.00 0.00 N ATOM 145 CE2 TRP A 11 -3.778 4.095 -2.421 1.00 0.00 C ATOM 146 CE3 TRP A 11 -1.612 4.252 -3.474 1.00 0.00 C ATOM 147 CZ2 TRP A 11 -4.401 3.834 -3.639 1.00 0.00 C ATOM 148 CZ3 TRP A 11 -2.231 3.992 -4.680 1.00 0.00 C ATOM 149 CH2 TRP A 11 -3.611 3.786 -4.755 1.00 0.00 C ATOM 0 H TRP A 11 1.480 4.881 0.720 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.534 2.841 0.446 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.884 5.359 0.593 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.203 5.486 -1.016 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.412 4.605 0.790 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.291 4.098 -0.918 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.545 4.410 -3.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.468 3.675 -3.700 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.638 3.947 -5.582 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.064 3.585 -5.715 1.00 0.00 H new ATOM 160 N GLU A 12 0.204 1.703 -1.664 1.00 0.00 N ATOM 161 CA GLU A 12 0.609 1.066 -2.909 1.00 0.00 C ATOM 162 C GLU A 12 -0.498 0.206 -3.510 1.00 0.00 C ATOM 163 O GLU A 12 -0.679 -0.948 -3.127 1.00 0.00 O ATOM 164 CB GLU A 12 1.861 0.218 -2.686 1.00 0.00 C ATOM 165 CG GLU A 12 2.622 -0.084 -3.964 1.00 0.00 C ATOM 166 CD GLU A 12 3.890 0.735 -4.098 1.00 0.00 C ATOM 167 OE1 GLU A 12 3.793 1.979 -4.129 1.00 0.00 O ATOM 168 OE2 GLU A 12 4.981 0.132 -4.174 1.00 0.00 O ATOM 0 H GLU A 12 -0.317 1.105 -1.023 1.00 0.00 H new ATOM 0 HA GLU A 12 0.825 1.864 -3.620 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.523 0.736 -1.992 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.575 -0.721 -2.212 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.875 -1.144 -3.989 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.977 0.110 -4.821 1.00 0.00 H new ATOM 175 N ARG A 13 -1.213 0.769 -4.479 1.00 0.00 N ATOM 176 CA ARG A 13 -2.277 0.048 -5.166 1.00 0.00 C ATOM 177 C ARG A 13 -1.834 -0.274 -6.584 1.00 0.00 C ATOM 178 O ARG A 13 -1.697 0.618 -7.421 1.00 0.00 O ATOM 179 CB ARG A 13 -3.571 0.862 -5.190 1.00 0.00 C ATOM 180 CG ARG A 13 -4.807 0.029 -5.490 1.00 0.00 C ATOM 181 CD ARG A 13 -5.578 0.576 -6.682 1.00 0.00 C ATOM 182 NE ARG A 13 -6.073 1.929 -6.438 1.00 0.00 N ATOM 183 CZ ARG A 13 -7.028 2.509 -7.160 1.00 0.00 C ATOM 184 NH1 ARG A 13 -7.597 1.858 -8.167 1.00 0.00 N ATOM 185 NH2 ARG A 13 -7.416 3.744 -6.873 1.00 0.00 N ATOM 0 H ARG A 13 -1.074 1.725 -4.806 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.476 -0.877 -4.625 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.699 1.354 -4.226 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.482 1.648 -5.939 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.512 -1.001 -5.689 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.455 0.011 -4.614 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.933 0.579 -7.561 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.417 -0.083 -6.904 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.663 2.459 -5.670 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.303 0.907 -8.391 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.329 2.308 -8.717 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.982 4.248 -6.100 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.148 4.190 -7.426 1.00 0.00 H new ATOM 199 N ARG A 14 -1.581 -1.548 -6.839 1.00 0.00 N ATOM 200 CA ARG A 14 -1.118 -1.982 -8.147 1.00 0.00 C ATOM 201 C ARG A 14 -1.743 -3.318 -8.536 1.00 0.00 C ATOM 202 O ARG A 14 -2.495 -3.911 -7.763 1.00 0.00 O ATOM 203 CB ARG A 14 0.413 -2.099 -8.146 1.00 0.00 C ATOM 204 CG ARG A 14 1.091 -1.455 -6.940 1.00 0.00 C ATOM 205 CD ARG A 14 0.929 -2.303 -5.685 1.00 0.00 C ATOM 206 NE ARG A 14 1.950 -3.343 -5.581 1.00 0.00 N ATOM 207 CZ ARG A 14 1.784 -4.595 -6.009 1.00 0.00 C ATOM 208 NH1 ARG A 14 0.656 -4.960 -6.608 1.00 0.00 N ATOM 209 NH2 ARG A 14 2.753 -5.484 -5.842 1.00 0.00 N ATOM 0 H ARG A 14 -1.689 -2.299 -6.157 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.424 -1.238 -8.882 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.685 -3.154 -8.181 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.801 -1.639 -9.055 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.151 -1.315 -7.150 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.666 -0.466 -6.769 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.978 -1.660 -4.806 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.058 -2.765 -5.687 1.00 0.00 H new ATOM 0 HE ARG A 14 2.844 -3.097 -5.155 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.092 -4.280 -6.744 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.538 -5.920 -6.932 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.624 -5.210 -5.387 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.628 -6.442 -6.169 1.00 0.00 H new ATOM 223 N VAL A 15 -1.418 -3.787 -9.736 1.00 0.00 N ATOM 224 CA VAL A 15 -1.944 -5.055 -10.228 1.00 0.00 C ATOM 225 C VAL A 15 -0.877 -6.145 -10.171 1.00 0.00 C ATOM 226 O VAL A 15 0.213 -5.990 -10.721 1.00 0.00 O ATOM 227 CB VAL A 15 -2.461 -4.926 -11.674 1.00 0.00 C ATOM 228 CG1 VAL A 15 -1.330 -4.567 -12.625 1.00 0.00 C ATOM 229 CG2 VAL A 15 -3.149 -6.211 -12.111 1.00 0.00 C ATOM 0 H VAL A 15 -0.793 -3.309 -10.385 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.776 -5.330 -9.580 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.193 -4.119 -11.704 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.721 -4.482 -13.639 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.890 -3.616 -12.324 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.568 -5.345 -12.594 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.508 -6.102 -13.134 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.441 -7.038 -12.061 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.992 -6.415 -11.451 1.00 0.00 H new ATOM 239 N ASP A 16 -1.200 -7.247 -9.502 1.00 0.00 N ATOM 240 CA ASP A 16 -0.268 -8.361 -9.371 1.00 0.00 C ATOM 241 C ASP A 16 -0.480 -9.382 -10.487 1.00 0.00 C ATOM 242 O ASP A 16 -1.412 -9.262 -11.282 1.00 0.00 O ATOM 243 CB ASP A 16 -0.435 -9.035 -8.008 1.00 0.00 C ATOM 244 CG ASP A 16 -1.882 -9.360 -7.695 1.00 0.00 C ATOM 245 OD1 ASP A 16 -2.711 -8.425 -7.680 1.00 0.00 O ATOM 246 OD2 ASP A 16 -2.187 -10.549 -7.463 1.00 0.00 O ATOM 0 H ASP A 16 -2.099 -7.392 -9.043 1.00 0.00 H new ATOM 0 HA ASP A 16 0.745 -7.967 -9.452 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.153 -9.952 -7.985 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.037 -8.382 -7.232 1.00 0.00 H new ATOM 251 N ASN A 17 0.392 -10.383 -10.538 1.00 0.00 N ATOM 252 CA ASN A 17 0.302 -11.424 -11.557 1.00 0.00 C ATOM 253 C ASN A 17 -0.931 -12.295 -11.337 1.00 0.00 C ATOM 254 O ASN A 17 -0.863 -13.326 -10.668 1.00 0.00 O ATOM 255 CB ASN A 17 1.562 -12.291 -11.544 1.00 0.00 C ATOM 256 CG ASN A 17 1.586 -13.290 -12.684 1.00 0.00 C ATOM 257 OD1 ASN A 17 1.206 -12.975 -13.811 1.00 0.00 O ATOM 258 ND2 ASN A 17 2.039 -14.506 -12.395 1.00 0.00 N ATOM 0 H ASN A 17 1.169 -10.496 -9.887 1.00 0.00 H new ATOM 0 HA ASN A 17 0.214 -10.939 -12.529 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.442 -11.650 -11.607 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.623 -12.824 -10.595 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.081 -15.220 -13.122 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.344 -14.724 -11.447 1.00 0.00 H new ATOM 265 N MET A 18 -2.058 -11.873 -11.902 1.00 0.00 N ATOM 266 CA MET A 18 -3.306 -12.614 -11.767 1.00 0.00 C ATOM 267 C MET A 18 -4.438 -11.914 -12.512 1.00 0.00 C ATOM 268 O MET A 18 -5.288 -12.563 -13.123 1.00 0.00 O ATOM 269 CB MET A 18 -3.672 -12.774 -10.289 1.00 0.00 C ATOM 270 CG MET A 18 -3.606 -14.211 -9.799 1.00 0.00 C ATOM 271 SD MET A 18 -4.704 -15.309 -10.716 1.00 0.00 S ATOM 272 CE MET A 18 -5.073 -16.539 -9.467 1.00 0.00 C ATOM 0 H MET A 18 -2.132 -11.021 -12.458 1.00 0.00 H new ATOM 0 HA MET A 18 -3.163 -13.601 -12.207 1.00 0.00 H new ATOM 0 HB2 MET A 18 -2.999 -12.163 -9.688 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.680 -12.390 -10.129 1.00 0.00 H new ATOM 0 HG2 MET A 18 -2.582 -14.573 -9.885 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.868 -14.242 -8.741 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.744 -17.290 -9.883 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.149 -17.018 -9.143 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.551 -16.059 -8.613 1.00 0.00 H new ATOM 282 N GLY A 19 -4.446 -10.585 -12.456 1.00 0.00 N ATOM 283 CA GLY A 19 -5.479 -9.819 -13.128 1.00 0.00 C ATOM 284 C GLY A 19 -6.343 -9.035 -12.160 1.00 0.00 C ATOM 285 O GLY A 19 -7.510 -8.764 -12.439 1.00 0.00 O ATOM 0 H GLY A 19 -3.755 -10.025 -11.957 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.015 -9.131 -13.835 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.109 -10.494 -13.707 1.00 0.00 H new ATOM 289 N ARG A 20 -5.768 -8.671 -11.019 1.00 0.00 N ATOM 290 CA ARG A 20 -6.491 -7.912 -10.004 1.00 0.00 C ATOM 291 C ARG A 20 -5.594 -6.846 -9.385 1.00 0.00 C ATOM 292 O ARG A 20 -4.384 -7.034 -9.264 1.00 0.00 O ATOM 293 CB ARG A 20 -7.021 -8.850 -8.917 1.00 0.00 C ATOM 294 CG ARG A 20 -8.501 -9.169 -9.056 1.00 0.00 C ATOM 295 CD ARG A 20 -9.361 -7.941 -8.809 1.00 0.00 C ATOM 296 NE ARG A 20 -10.692 -8.077 -9.398 1.00 0.00 N ATOM 297 CZ ARG A 20 -11.509 -7.053 -9.629 1.00 0.00 C ATOM 298 NH1 ARG A 20 -11.137 -5.816 -9.323 1.00 0.00 N ATOM 299 NH2 ARG A 20 -12.702 -7.265 -10.168 1.00 0.00 N ATOM 0 H ARG A 20 -4.802 -8.889 -10.773 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.334 -7.416 -10.485 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.453 -9.780 -8.943 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.846 -8.397 -7.941 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.698 -9.558 -10.055 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.773 -9.953 -8.350 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.455 -7.774 -7.736 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.868 -7.063 -9.226 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.013 -9.013 -9.647 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.220 -5.647 -8.909 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.768 -5.035 -9.502 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.993 -8.213 -10.405 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.328 -6.480 -10.345 1.00 0.00 H new ATOM 313 N ILE A 21 -6.195 -5.727 -8.995 1.00 0.00 N ATOM 314 CA ILE A 21 -5.450 -4.631 -8.389 1.00 0.00 C ATOM 315 C ILE A 21 -5.911 -4.383 -6.958 1.00 0.00 C ATOM 316 O ILE A 21 -7.077 -4.070 -6.718 1.00 0.00 O ATOM 317 CB ILE A 21 -5.607 -3.328 -9.198 1.00 0.00 C ATOM 318 CG1 ILE A 21 -5.393 -3.597 -10.691 1.00 0.00 C ATOM 319 CG2 ILE A 21 -4.634 -2.271 -8.697 1.00 0.00 C ATOM 320 CD1 ILE A 21 -6.647 -3.428 -11.519 1.00 0.00 C ATOM 0 H ILE A 21 -7.196 -5.556 -9.088 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.400 -4.924 -8.387 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.621 -2.953 -9.059 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.625 -2.922 -11.067 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.016 -4.612 -10.819 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.758 -1.358 -9.279 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.833 -2.062 -7.646 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.613 -2.635 -8.807 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.422 -3.634 -12.566 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.411 -4.122 -11.168 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.013 -2.406 -11.421 1.00 0.00 H new ATOM 332 N TYR A 22 -4.989 -4.517 -6.009 1.00 0.00 N ATOM 333 CA TYR A 22 -5.304 -4.299 -4.604 1.00 0.00 C ATOM 334 C TYR A 22 -4.374 -3.253 -4.004 1.00 0.00 C ATOM 335 O TYR A 22 -3.249 -3.070 -4.467 1.00 0.00 O ATOM 336 CB TYR A 22 -5.210 -5.615 -3.824 1.00 0.00 C ATOM 337 CG TYR A 22 -4.020 -6.474 -4.201 1.00 0.00 C ATOM 338 CD1 TYR A 22 -2.722 -5.982 -4.115 1.00 0.00 C ATOM 339 CD2 TYR A 22 -4.199 -7.781 -4.635 1.00 0.00 C ATOM 340 CE1 TYR A 22 -1.637 -6.771 -4.454 1.00 0.00 C ATOM 341 CE2 TYR A 22 -3.120 -8.576 -4.972 1.00 0.00 C ATOM 342 CZ TYR A 22 -1.843 -8.066 -4.881 1.00 0.00 C ATOM 343 OH TYR A 22 -0.764 -8.855 -5.215 1.00 0.00 O ATOM 0 H TYR A 22 -4.019 -4.775 -6.189 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.327 -3.929 -4.533 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.159 -5.391 -2.759 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.123 -6.187 -3.986 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.558 -4.969 -3.779 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.199 -8.183 -4.710 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.635 -6.375 -4.385 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.277 -9.591 -5.305 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.976 -9.794 -5.031 1.00 0.00 H new ATOM 353 N TYR A 23 -4.855 -2.562 -2.981 1.00 0.00 N ATOM 354 CA TYR A 23 -4.070 -1.528 -2.324 1.00 0.00 C ATOM 355 C TYR A 23 -3.215 -2.137 -1.218 1.00 0.00 C ATOM 356 O TYR A 23 -3.632 -2.224 -0.063 1.00 0.00 O ATOM 357 CB TYR A 23 -5.012 -0.432 -1.789 1.00 0.00 C ATOM 358 CG TYR A 23 -4.520 0.320 -0.567 1.00 0.00 C ATOM 359 CD1 TYR A 23 -3.168 0.558 -0.354 1.00 0.00 C ATOM 360 CD2 TYR A 23 -5.425 0.796 0.372 1.00 0.00 C ATOM 361 CE1 TYR A 23 -2.734 1.245 0.764 1.00 0.00 C ATOM 362 CE2 TYR A 23 -4.999 1.485 1.492 1.00 0.00 C ATOM 363 CZ TYR A 23 -3.652 1.706 1.682 1.00 0.00 C ATOM 364 OH TYR A 23 -3.222 2.392 2.797 1.00 0.00 O ATOM 0 H TYR A 23 -5.786 -2.699 -2.588 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.389 -1.068 -3.040 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -5.192 0.288 -2.587 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.972 -0.889 -1.549 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.445 0.201 -1.073 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.481 0.625 0.225 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.679 1.420 0.917 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.717 1.848 2.213 1.00 0.00 H new ATOM 0 HH TYR A 23 -3.995 2.648 3.342 1.00 0.00 H new ATOM 374 N VAL A 24 -2.008 -2.552 -1.591 1.00 0.00 N ATOM 375 CA VAL A 24 -1.077 -3.149 -0.645 1.00 0.00 C ATOM 376 C VAL A 24 -0.285 -2.075 0.091 1.00 0.00 C ATOM 377 O VAL A 24 0.319 -1.200 -0.526 1.00 0.00 O ATOM 378 CB VAL A 24 -0.106 -4.127 -1.344 1.00 0.00 C ATOM 379 CG1 VAL A 24 0.700 -3.416 -2.419 1.00 0.00 C ATOM 380 CG2 VAL A 24 0.813 -4.790 -0.328 1.00 0.00 C ATOM 0 H VAL A 24 -1.653 -2.485 -2.545 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.670 -3.711 0.077 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.698 -4.905 -1.827 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.376 -4.126 -2.896 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.024 -3.001 -3.166 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.279 -2.611 -1.967 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.489 -5.475 -0.841 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.394 -4.027 0.190 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.215 -5.344 0.396 1.00 0.00 H new ATOM 390 N ASP A 25 -0.302 -2.143 1.418 1.00 0.00 N ATOM 391 CA ASP A 25 0.409 -1.173 2.239 1.00 0.00 C ATOM 392 C ASP A 25 1.912 -1.421 2.193 1.00 0.00 C ATOM 393 O ASP A 25 2.365 -2.473 1.739 1.00 0.00 O ATOM 394 CB ASP A 25 -0.087 -1.233 3.682 1.00 0.00 C ATOM 395 CG ASP A 25 0.273 0.011 4.471 1.00 0.00 C ATOM 396 OD1 ASP A 25 0.420 1.085 3.850 1.00 0.00 O ATOM 397 OD2 ASP A 25 0.410 -0.087 5.707 1.00 0.00 O ATOM 0 H ASP A 25 -0.800 -2.859 1.946 1.00 0.00 H new ATOM 0 HA ASP A 25 0.211 -0.179 1.837 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.169 -1.361 3.686 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.340 -2.107 4.174 1.00 0.00 H new ATOM 402 N HIS A 26 2.681 -0.444 2.660 1.00 0.00 N ATOM 403 CA HIS A 26 4.133 -0.554 2.669 1.00 0.00 C ATOM 404 C HIS A 26 4.674 -0.596 4.096 1.00 0.00 C ATOM 405 O HIS A 26 5.718 -1.194 4.357 1.00 0.00 O ATOM 406 CB HIS A 26 4.752 0.620 1.909 1.00 0.00 C ATOM 407 CG HIS A 26 5.928 0.233 1.065 1.00 0.00 C ATOM 408 ND1 HIS A 26 5.815 -0.536 -0.075 1.00 0.00 N ATOM 409 CD2 HIS A 26 7.245 0.514 1.201 1.00 0.00 C ATOM 410 CE1 HIS A 26 7.014 -0.713 -0.602 1.00 0.00 C ATOM 411 NE2 HIS A 26 7.898 -0.087 0.152 1.00 0.00 N ATOM 0 H HIS A 26 2.322 0.433 3.037 1.00 0.00 H new ATOM 0 HA HIS A 26 4.405 -1.487 2.175 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.991 1.072 1.273 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.063 1.382 2.624 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.698 1.101 1.987 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.233 -1.275 -1.498 1.00 0.00 H new ATOM 0 HE2 HIS A 26 8.903 -0.055 -0.017 1.00 0.00 H new ATOM 420 N PHE A 27 3.958 0.042 5.017 1.00 0.00 N ATOM 421 CA PHE A 27 4.368 0.075 6.417 1.00 0.00 C ATOM 422 C PHE A 27 3.831 -1.139 7.173 1.00 0.00 C ATOM 423 O PHE A 27 4.439 -1.596 8.141 1.00 0.00 O ATOM 424 CB PHE A 27 3.878 1.364 7.081 1.00 0.00 C ATOM 425 CG PHE A 27 4.966 2.132 7.776 1.00 0.00 C ATOM 426 CD1 PHE A 27 5.796 2.984 7.064 1.00 0.00 C ATOM 427 CD2 PHE A 27 5.159 2.004 9.143 1.00 0.00 C ATOM 428 CE1 PHE A 27 6.797 3.693 7.701 1.00 0.00 C ATOM 429 CE2 PHE A 27 6.158 2.710 9.786 1.00 0.00 C ATOM 430 CZ PHE A 27 6.978 3.556 9.063 1.00 0.00 C ATOM 0 H PHE A 27 3.092 0.543 4.819 1.00 0.00 H new ATOM 0 HA PHE A 27 5.457 0.047 6.452 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.421 2.002 6.324 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.100 1.118 7.803 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.659 3.095 5.999 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.521 1.344 9.712 1.00 0.00 H new ATOM 0 HE1 PHE A 27 7.437 4.353 7.134 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.298 2.601 10.851 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.759 4.109 9.563 1.00 0.00 H new ATOM 440 N THR A 28 2.690 -1.654 6.727 1.00 0.00 N ATOM 441 CA THR A 28 2.074 -2.813 7.365 1.00 0.00 C ATOM 442 C THR A 28 2.312 -4.082 6.549 1.00 0.00 C ATOM 443 O THR A 28 2.265 -5.190 7.085 1.00 0.00 O ATOM 444 CB THR A 28 0.573 -2.584 7.552 1.00 0.00 C ATOM 445 OG1 THR A 28 -0.075 -2.451 6.300 1.00 0.00 O ATOM 446 CG2 THR A 28 0.254 -1.349 8.368 1.00 0.00 C ATOM 0 H THR A 28 2.173 -1.288 5.927 1.00 0.00 H new ATOM 0 HA THR A 28 2.538 -2.943 8.343 1.00 0.00 H new ATOM 0 HB THR A 28 0.212 -3.460 8.091 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.416 -1.537 6.203 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.827 -1.245 8.463 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.698 -1.443 9.359 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.661 -0.469 7.870 1.00 0.00 H new ATOM 454 N ARG A 29 2.567 -3.912 5.250 1.00 0.00 N ATOM 455 CA ARG A 29 2.820 -5.037 4.343 1.00 0.00 C ATOM 456 C ARG A 29 1.521 -5.717 3.903 1.00 0.00 C ATOM 457 O ARG A 29 1.464 -6.305 2.822 1.00 0.00 O ATOM 458 CB ARG A 29 3.766 -6.062 4.985 1.00 0.00 C ATOM 459 CG ARG A 29 5.057 -6.260 4.210 1.00 0.00 C ATOM 460 CD ARG A 29 5.962 -5.041 4.310 1.00 0.00 C ATOM 461 NE ARG A 29 7.146 -5.303 5.124 1.00 0.00 N ATOM 462 CZ ARG A 29 7.859 -4.352 5.728 1.00 0.00 C ATOM 463 NH1 ARG A 29 7.513 -3.076 5.610 1.00 0.00 N ATOM 464 NH2 ARG A 29 8.921 -4.679 6.451 1.00 0.00 N ATOM 0 H ARG A 29 2.604 -2.998 4.798 1.00 0.00 H new ATOM 0 HA ARG A 29 3.300 -4.628 3.454 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.005 -5.740 5.998 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.251 -7.019 5.068 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.581 -7.136 4.593 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.827 -6.458 3.163 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.270 -4.735 3.310 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.404 -4.209 4.740 1.00 0.00 H new ATOM 0 HE ARG A 29 7.445 -6.272 5.237 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.697 -2.818 5.055 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.063 -2.353 6.075 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.192 -5.658 6.545 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.467 -3.952 6.913 1.00 0.00 H new ATOM 478 N THR A 30 0.478 -5.633 4.727 1.00 0.00 N ATOM 479 CA THR A 30 -0.802 -6.241 4.385 1.00 0.00 C ATOM 480 C THR A 30 -1.448 -5.481 3.236 1.00 0.00 C ATOM 481 O THR A 30 -1.022 -4.378 2.897 1.00 0.00 O ATOM 482 CB THR A 30 -1.739 -6.246 5.593 1.00 0.00 C ATOM 483 OG1 THR A 30 -1.084 -6.772 6.735 1.00 0.00 O ATOM 484 CG2 THR A 30 -3.000 -7.059 5.370 1.00 0.00 C ATOM 0 H THR A 30 0.495 -5.154 5.627 1.00 0.00 H new ATOM 0 HA THR A 30 -0.622 -7.272 4.081 1.00 0.00 H new ATOM 0 HB THR A 30 -2.020 -5.204 5.745 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.700 -6.765 7.497 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.621 -7.021 6.265 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.554 -6.647 4.527 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.733 -8.094 5.158 1.00 0.00 H new ATOM 492 N THR A 31 -2.469 -6.073 2.631 1.00 0.00 N ATOM 493 CA THR A 31 -3.150 -5.434 1.516 1.00 0.00 C ATOM 494 C THR A 31 -4.608 -5.164 1.817 1.00 0.00 C ATOM 495 O THR A 31 -5.235 -5.856 2.619 1.00 0.00 O ATOM 496 CB THR A 31 -3.077 -6.302 0.267 1.00 0.00 C ATOM 497 OG1 THR A 31 -1.787 -6.869 0.114 1.00 0.00 O ATOM 498 CG2 THR A 31 -3.412 -5.550 -1.004 1.00 0.00 C ATOM 0 H THR A 31 -2.840 -6.987 2.891 1.00 0.00 H new ATOM 0 HA THR A 31 -2.639 -4.485 1.350 1.00 0.00 H new ATOM 0 HB THR A 31 -3.825 -7.080 0.415 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.767 -7.423 -0.694 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.341 -6.226 -1.856 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.426 -5.156 -0.937 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.710 -4.726 -1.135 1.00 0.00 H new ATOM 506 N THR A 32 -5.145 -4.172 1.129 1.00 0.00 N ATOM 507 CA THR A 32 -6.537 -3.820 1.271 1.00 0.00 C ATOM 508 C THR A 32 -7.163 -3.634 -0.109 1.00 0.00 C ATOM 509 O THR A 32 -6.624 -2.933 -0.967 1.00 0.00 O ATOM 510 CB THR A 32 -6.700 -2.559 2.118 1.00 0.00 C ATOM 511 OG1 THR A 32 -7.524 -2.812 3.242 1.00 0.00 O ATOM 512 CG2 THR A 32 -7.307 -1.405 1.355 1.00 0.00 C ATOM 0 H THR A 32 -4.630 -3.596 0.463 1.00 0.00 H new ATOM 0 HA THR A 32 -7.053 -4.630 1.787 1.00 0.00 H new ATOM 0 HB THR A 32 -5.691 -2.283 2.424 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.615 -1.993 3.772 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.396 -0.540 2.013 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.669 -1.153 0.508 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.295 -1.688 0.993 1.00 0.00 H new ATOM 520 N TRP A 33 -8.283 -4.293 -0.312 1.00 0.00 N ATOM 521 CA TRP A 33 -8.995 -4.253 -1.571 1.00 0.00 C ATOM 522 C TRP A 33 -10.294 -5.044 -1.453 1.00 0.00 C ATOM 523 O TRP A 33 -11.293 -4.741 -2.104 1.00 0.00 O ATOM 524 CB TRP A 33 -8.110 -4.852 -2.657 1.00 0.00 C ATOM 525 CG TRP A 33 -8.116 -6.351 -2.660 1.00 0.00 C ATOM 526 CD1 TRP A 33 -8.576 -7.173 -3.648 1.00 0.00 C ATOM 527 CD2 TRP A 33 -7.650 -7.205 -1.611 1.00 0.00 C ATOM 528 NE1 TRP A 33 -8.426 -8.487 -3.276 1.00 0.00 N ATOM 529 CE2 TRP A 33 -7.859 -8.531 -2.028 1.00 0.00 C ATOM 530 CE3 TRP A 33 -7.074 -6.976 -0.358 1.00 0.00 C ATOM 531 CZ2 TRP A 33 -7.514 -9.621 -1.234 1.00 0.00 C ATOM 532 CZ3 TRP A 33 -6.735 -8.054 0.426 1.00 0.00 C ATOM 533 CH2 TRP A 33 -6.956 -9.360 -0.012 1.00 0.00 C ATOM 0 H TRP A 33 -8.728 -4.876 0.397 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.238 -3.222 -1.829 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -8.444 -4.491 -3.630 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -7.088 -4.499 -2.520 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -8.996 -6.839 -4.585 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.693 -9.297 -3.836 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -6.898 -5.968 -0.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.680 -10.634 -1.570 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.291 -7.887 1.396 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.680 -10.185 0.629 1.00 0.00 H new ATOM 544 N GLN A 34 -10.251 -6.075 -0.608 1.00 0.00 N ATOM 545 CA GLN A 34 -11.395 -6.944 -0.375 1.00 0.00 C ATOM 546 C GLN A 34 -12.373 -6.300 0.603 1.00 0.00 C ATOM 547 O GLN A 34 -12.017 -5.999 1.742 1.00 0.00 O ATOM 548 CB GLN A 34 -10.922 -8.298 0.169 1.00 0.00 C ATOM 549 CG GLN A 34 -11.732 -9.476 -0.346 1.00 0.00 C ATOM 550 CD GLN A 34 -10.882 -10.495 -1.077 1.00 0.00 C ATOM 551 OE1 GLN A 34 -10.106 -10.150 -1.969 1.00 0.00 O ATOM 552 NE2 GLN A 34 -11.022 -11.762 -0.703 1.00 0.00 N ATOM 0 H GLN A 34 -9.422 -6.327 -0.069 1.00 0.00 H new ATOM 0 HA GLN A 34 -11.910 -7.099 -1.323 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.875 -8.442 -0.099 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -10.973 -8.281 1.258 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -12.233 -9.961 0.492 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -12.511 -9.111 -1.016 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -11.676 -12.005 0.041 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -10.475 -12.492 -1.160 1.00 0.00 H new ATOM 561 N ARG A 35 -13.604 -6.089 0.152 1.00 0.00 N ATOM 562 CA ARG A 35 -14.630 -5.479 0.988 1.00 0.00 C ATOM 563 C ARG A 35 -15.505 -6.546 1.649 1.00 0.00 C ATOM 564 O ARG A 35 -16.383 -7.122 1.006 1.00 0.00 O ATOM 565 CB ARG A 35 -15.498 -4.533 0.155 1.00 0.00 C ATOM 566 CG ARG A 35 -15.524 -3.106 0.685 1.00 0.00 C ATOM 567 CD ARG A 35 -14.993 -2.118 -0.341 1.00 0.00 C ATOM 568 NE ARG A 35 -15.086 -0.738 0.128 1.00 0.00 N ATOM 569 CZ ARG A 35 -15.030 0.323 -0.674 1.00 0.00 C ATOM 570 NH1 ARG A 35 -14.875 0.167 -1.982 1.00 0.00 N ATOM 571 NH2 ARG A 35 -15.127 1.545 -0.165 1.00 0.00 N ATOM 0 H ARG A 35 -13.916 -6.332 -0.788 1.00 0.00 H new ATOM 0 HA ARG A 35 -14.132 -4.909 1.773 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -15.130 -4.524 -0.871 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -16.517 -4.919 0.125 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -16.545 -2.837 0.956 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -14.926 -3.044 1.594 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -13.953 -2.354 -0.568 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -15.554 -2.224 -1.270 1.00 0.00 H new ATOM 0 HE ARG A 35 -15.201 -0.578 1.129 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -14.798 -0.770 -2.378 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -14.833 0.984 -2.592 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -15.244 1.671 0.840 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -15.084 2.358 -0.779 1.00 0.00 H new ATOM 585 N PRO A 36 -15.275 -6.826 2.946 1.00 0.00 N ATOM 586 CA PRO A 36 -16.051 -7.830 3.683 1.00 0.00 C ATOM 587 C PRO A 36 -17.488 -7.385 3.931 1.00 0.00 C ATOM 588 O PRO A 36 -17.731 -6.405 4.637 1.00 0.00 O ATOM 589 CB PRO A 36 -15.295 -7.962 5.007 1.00 0.00 C ATOM 590 CG PRO A 36 -14.604 -6.656 5.179 1.00 0.00 C ATOM 591 CD PRO A 36 -14.250 -6.189 3.795 1.00 0.00 C ATOM 0 HA PRO A 36 -16.135 -8.766 3.130 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -15.977 -8.161 5.834 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -14.582 -8.786 4.976 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -15.250 -5.936 5.680 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.711 -6.765 5.794 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -14.283 -5.102 3.717 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.244 -6.499 3.511 1.00 0.00 H new ATOM 599 N THR A 37 -18.436 -8.108 3.346 1.00 0.00 N ATOM 600 CA THR A 37 -19.849 -7.787 3.503 1.00 0.00 C ATOM 601 C THR A 37 -20.707 -9.044 3.399 1.00 0.00 C ATOM 602 O THR A 37 -20.632 -9.779 2.414 1.00 0.00 O ATOM 603 CB THR A 37 -20.283 -6.770 2.446 1.00 0.00 C ATOM 604 OG1 THR A 37 -19.513 -6.913 1.265 1.00 0.00 O ATOM 605 CG2 THR A 37 -20.152 -5.334 2.907 1.00 0.00 C ATOM 0 H THR A 37 -18.251 -8.921 2.758 1.00 0.00 H new ATOM 0 HA THR A 37 -19.990 -7.354 4.493 1.00 0.00 H new ATOM 0 HB THR A 37 -21.336 -6.981 2.259 1.00 0.00 H new ATOM 0 HG1 THR A 37 -19.807 -6.255 0.601 1.00 0.00 H new ATOM 0 HG21 THR A 37 -20.476 -4.665 2.110 1.00 0.00 H new ATOM 0 HG22 THR A 37 -20.774 -5.177 3.788 1.00 0.00 H new ATOM 0 HG23 THR A 37 -19.111 -5.125 3.155 1.00 0.00 H new ATOM 613 N LEU A 38 -21.522 -9.282 4.419 1.00 0.00 N ATOM 614 CA LEU A 38 -22.395 -10.450 4.442 1.00 0.00 C ATOM 615 C LEU A 38 -23.416 -10.345 5.571 1.00 0.00 C ATOM 616 O LEU A 38 -23.296 -11.018 6.596 1.00 0.00 O ATOM 617 CB LEU A 38 -21.567 -11.728 4.602 1.00 0.00 C ATOM 618 CG LEU A 38 -22.155 -12.968 3.926 1.00 0.00 C ATOM 619 CD1 LEU A 38 -21.049 -13.826 3.330 1.00 0.00 C ATOM 620 CD2 LEU A 38 -22.981 -13.773 4.920 1.00 0.00 C ATOM 0 H LEU A 38 -21.597 -8.683 5.241 1.00 0.00 H new ATOM 0 HA LEU A 38 -22.933 -10.490 3.495 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -20.570 -11.550 4.198 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -21.447 -11.935 5.666 1.00 0.00 H new ATOM 0 HG LEU A 38 -22.810 -12.643 3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -21.486 -14.703 2.853 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -20.499 -13.247 2.589 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -20.369 -14.143 4.120 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -23.392 -14.652 4.424 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -22.347 -14.088 5.749 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -23.796 -13.156 5.300 1.00 0.00 H new ATOM 632 N GLU A 39 -24.421 -9.497 5.376 1.00 0.00 N ATOM 633 CA GLU A 39 -25.463 -9.303 6.376 1.00 0.00 C ATOM 634 C GLU A 39 -26.727 -10.069 6.000 1.00 0.00 C ATOM 635 O GLU A 39 -27.387 -9.674 5.016 1.00 0.00 O ATOM 636 CB GLU A 39 -25.781 -7.814 6.530 1.00 0.00 C ATOM 637 CG GLU A 39 -24.930 -7.116 7.577 1.00 0.00 C ATOM 638 CD GLU A 39 -25.208 -7.613 8.982 1.00 0.00 C ATOM 639 OE1 GLU A 39 -26.268 -7.255 9.539 1.00 0.00 O ATOM 640 OE2 GLU A 39 -24.368 -8.360 9.526 1.00 0.00 O ATOM 641 OXT GLU A 39 -27.047 -11.059 6.693 1.00 0.00 O ATOM 0 H GLU A 39 -24.535 -8.933 4.534 1.00 0.00 H new ATOM 0 HA GLU A 39 -25.096 -9.689 7.327 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -25.639 -7.319 5.569 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -26.832 -7.701 6.794 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -23.876 -7.269 7.344 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -25.114 -6.043 7.532 1.00 0.00 H new TER 648 GLU A 39