USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 352 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 5 SER OG : rot 38:sc= 0.154 USER MOD Single : A 6 GLN : amide:sc= -0.264 X(o=-0.26,f=-0.073) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -74:sc= 0.0775 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 21 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0131) USER MOD Single : A 23 MET CE :methyl -140:sc= -0.498 (180deg=-1.35) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 167:sc= 0.0406 (180deg=0.0217) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -42:sc=-0.00332 USER MOD Single : A 46 GLN : amide:sc= -0.0379 K(o=-0.038,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 5 -17.584 -5.432 -1.115 1.00 0.00 N ATOM 2 CA SER A 5 -17.963 -5.934 0.232 1.00 0.00 C ATOM 3 C SER A 5 -16.903 -5.576 1.268 1.00 0.00 C ATOM 4 O SER A 5 -17.221 -5.268 2.417 1.00 0.00 O ATOM 5 CB SER A 5 -18.135 -7.452 0.155 1.00 0.00 C ATOM 6 OG SER A 5 -19.074 -7.808 -0.846 1.00 0.00 O ATOM 0 HA SER A 5 -18.897 -5.466 0.541 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.174 -7.920 -0.060 1.00 0.00 H new ATOM 0 HB3 SER A 5 -18.466 -7.833 1.121 1.00 0.00 H new ATOM 0 HG SER A 5 -18.967 -7.217 -1.620 1.00 0.00 H new ATOM 14 N GLN A 6 -15.641 -5.618 0.852 1.00 0.00 N ATOM 15 CA GLN A 6 -14.532 -5.297 1.742 1.00 0.00 C ATOM 16 C GLN A 6 -13.280 -4.945 0.944 1.00 0.00 C ATOM 17 O GLN A 6 -13.037 -5.503 -0.125 1.00 0.00 O ATOM 18 CB GLN A 6 -14.241 -6.476 2.673 1.00 0.00 C ATOM 19 CG GLN A 6 -13.114 -6.211 3.657 1.00 0.00 C ATOM 20 CD GLN A 6 -13.393 -6.791 5.029 1.00 0.00 C ATOM 21 OE1 GLN A 6 -12.571 -7.515 5.590 1.00 0.00 O ATOM 22 NE2 GLN A 6 -14.561 -6.474 5.578 1.00 0.00 N ATOM 0 H GLN A 6 -15.362 -5.871 -0.096 1.00 0.00 H new ATOM 0 HA GLN A 6 -14.817 -4.431 2.340 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -15.146 -6.722 3.228 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -13.989 -7.349 2.072 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -12.189 -6.636 3.268 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -12.959 -5.136 3.745 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -15.213 -5.870 5.077 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -14.806 -6.834 6.500 1.00 0.00 H new ATOM 31 N GLY A 7 -12.491 -4.015 1.471 1.00 0.00 N ATOM 32 CA GLY A 7 -11.276 -3.605 0.793 1.00 0.00 C ATOM 33 C GLY A 7 -10.244 -4.714 0.730 1.00 0.00 C ATOM 34 O GLY A 7 -9.488 -4.923 1.679 1.00 0.00 O ATOM 0 H GLY A 7 -12.671 -3.538 2.355 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.520 -3.282 -0.219 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.849 -2.744 1.308 1.00 0.00 H new ATOM 38 N GLU A 8 -10.213 -5.428 -0.390 1.00 0.00 N ATOM 39 CA GLU A 8 -9.269 -6.522 -0.574 1.00 0.00 C ATOM 40 C GLU A 8 -8.263 -6.191 -1.672 1.00 0.00 C ATOM 41 O GLU A 8 -7.878 -7.056 -2.459 1.00 0.00 O ATOM 42 CB GLU A 8 -10.016 -7.813 -0.913 1.00 0.00 C ATOM 43 CG GLU A 8 -10.683 -7.794 -2.282 1.00 0.00 C ATOM 44 CD GLU A 8 -10.304 -8.991 -3.132 1.00 0.00 C ATOM 45 OE1 GLU A 8 -9.904 -10.025 -2.558 1.00 0.00 O ATOM 46 OE2 GLU A 8 -10.408 -8.894 -4.373 1.00 0.00 O ATOM 0 H GLU A 8 -10.832 -5.268 -1.185 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.723 -6.664 0.359 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.317 -8.648 -0.871 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.775 -7.994 -0.152 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.765 -7.772 -2.154 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.405 -6.879 -2.805 1.00 0.00 H new ATOM 53 N CYS A 9 -7.843 -4.931 -1.718 1.00 0.00 N ATOM 54 CA CYS A 9 -6.881 -4.482 -2.718 1.00 0.00 C ATOM 55 C CYS A 9 -5.759 -3.652 -2.085 1.00 0.00 C ATOM 56 O CYS A 9 -5.407 -2.587 -2.592 1.00 0.00 O ATOM 57 CB CYS A 9 -7.599 -3.658 -3.790 1.00 0.00 C ATOM 58 SG CYS A 9 -8.157 -4.628 -5.230 1.00 0.00 S ATOM 0 H CYS A 9 -8.154 -4.203 -1.075 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.428 -5.363 -3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -8.462 -3.169 -3.339 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.930 -2.869 -4.135 1.00 0.00 H new ATOM 63 N PRO A 10 -5.179 -4.123 -0.961 1.00 0.00 N ATOM 64 CA PRO A 10 -4.106 -3.409 -0.271 1.00 0.00 C ATOM 65 C PRO A 10 -2.715 -3.781 -0.780 1.00 0.00 C ATOM 66 O PRO A 10 -2.569 -4.621 -1.667 1.00 0.00 O ATOM 67 CB PRO A 10 -4.280 -3.891 1.162 1.00 0.00 C ATOM 68 CG PRO A 10 -4.710 -5.311 1.013 1.00 0.00 C ATOM 69 CD PRO A 10 -5.524 -5.377 -0.259 1.00 0.00 C ATOM 0 HA PRO A 10 -4.170 -2.330 -0.411 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -3.350 -3.812 1.726 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.026 -3.301 1.694 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -3.847 -5.975 0.957 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -5.302 -5.630 1.871 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.266 -6.253 -0.854 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.592 -5.437 -0.048 1.00 0.00 H new ATOM 77 N GLU A 11 -1.701 -3.157 -0.189 1.00 0.00 N ATOM 78 CA GLU A 11 -0.306 -3.410 -0.540 1.00 0.00 C ATOM 79 C GLU A 11 -0.042 -3.239 -2.030 1.00 0.00 C ATOM 80 O GLU A 11 -0.586 -3.963 -2.863 1.00 0.00 O ATOM 81 CB GLU A 11 0.099 -4.811 -0.090 1.00 0.00 C ATOM 82 CG GLU A 11 1.551 -4.915 0.350 1.00 0.00 C ATOM 83 CD GLU A 11 2.359 -5.860 -0.517 1.00 0.00 C ATOM 84 OE1 GLU A 11 2.860 -5.418 -1.573 1.00 0.00 O ATOM 85 OE2 GLU A 11 2.493 -7.044 -0.140 1.00 0.00 O ATOM 0 H GLU A 11 -1.822 -2.461 0.547 1.00 0.00 H new ATOM 0 HA GLU A 11 0.300 -2.668 -0.020 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.544 -5.119 0.734 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.075 -5.510 -0.908 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.006 -3.925 0.323 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.589 -5.255 1.385 1.00 0.00 H new ATOM 92 N GLY A 12 0.810 -2.269 -2.353 1.00 0.00 N ATOM 93 CA GLY A 12 1.150 -2.005 -3.736 1.00 0.00 C ATOM 94 C GLY A 12 -0.033 -1.514 -4.549 1.00 0.00 C ATOM 95 O GLY A 12 0.079 -1.324 -5.759 1.00 0.00 O ATOM 0 H GLY A 12 1.271 -1.660 -1.677 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.945 -1.261 -3.774 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.543 -2.915 -4.189 1.00 0.00 H new ATOM 99 N ARG A 13 -1.173 -1.320 -3.890 1.00 0.00 N ATOM 100 CA ARG A 13 -2.371 -0.863 -4.574 1.00 0.00 C ATOM 101 C ARG A 13 -3.428 -0.404 -3.572 1.00 0.00 C ATOM 102 O ARG A 13 -3.445 -0.852 -2.428 1.00 0.00 O ATOM 103 CB ARG A 13 -2.927 -1.996 -5.426 1.00 0.00 C ATOM 104 CG ARG A 13 -4.394 -1.833 -5.759 1.00 0.00 C ATOM 105 CD ARG A 13 -5.103 -3.171 -5.738 1.00 0.00 C ATOM 106 NE ARG A 13 -4.648 -4.052 -6.813 1.00 0.00 N ATOM 107 CZ ARG A 13 -3.767 -5.038 -6.652 1.00 0.00 C ATOM 108 NH1 ARG A 13 -3.236 -5.285 -5.459 1.00 0.00 N ATOM 109 NH2 ARG A 13 -3.415 -5.785 -7.690 1.00 0.00 N ATOM 0 H ARG A 13 -1.288 -1.472 -2.888 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.111 -0.016 -5.208 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.356 -2.058 -6.353 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.784 -2.940 -4.900 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.861 -1.158 -5.042 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.499 -1.376 -6.743 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.933 -3.656 -4.777 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.178 -3.013 -5.830 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.030 -3.902 -7.747 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.502 -4.717 -4.655 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.562 -6.043 -5.348 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.819 -5.604 -8.609 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.741 -6.541 -7.569 1.00 0.00 H new ATOM 123 N ALA A 14 -4.327 0.469 -4.020 1.00 0.00 N ATOM 124 CA ALA A 14 -5.391 0.969 -3.168 1.00 0.00 C ATOM 125 C ALA A 14 -6.779 0.606 -3.694 1.00 0.00 C ATOM 126 O ALA A 14 -6.926 0.117 -4.813 1.00 0.00 O ATOM 127 CB ALA A 14 -5.274 2.470 -3.020 1.00 0.00 C ATOM 0 H ALA A 14 -4.336 0.842 -4.969 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.276 0.490 -2.196 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.076 2.836 -2.379 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.311 2.718 -2.573 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.350 2.939 -4.001 1.00 0.00 H new ATOM 133 N TYR A 15 -7.793 0.871 -2.870 1.00 0.00 N ATOM 134 CA TYR A 15 -9.186 0.600 -3.222 1.00 0.00 C ATOM 135 C TYR A 15 -10.046 1.828 -2.928 1.00 0.00 C ATOM 136 O TYR A 15 -10.157 2.254 -1.779 1.00 0.00 O ATOM 137 CB TYR A 15 -9.709 -0.609 -2.441 1.00 0.00 C ATOM 138 CG TYR A 15 -11.183 -0.888 -2.657 1.00 0.00 C ATOM 139 CD1 TYR A 15 -12.149 -0.231 -1.905 1.00 0.00 C ATOM 140 CD2 TYR A 15 -11.607 -1.807 -3.609 1.00 0.00 C ATOM 141 CE1 TYR A 15 -13.495 -0.481 -2.097 1.00 0.00 C ATOM 142 CE2 TYR A 15 -12.951 -2.062 -3.807 1.00 0.00 C ATOM 143 CZ TYR A 15 -13.889 -1.398 -3.048 1.00 0.00 C ATOM 144 OH TYR A 15 -15.229 -1.649 -3.240 1.00 0.00 O ATOM 0 H TYR A 15 -7.672 1.278 -1.943 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.241 0.375 -4.287 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.136 -1.491 -2.729 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -9.532 -0.447 -1.378 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -11.843 0.487 -1.158 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -10.874 -2.331 -4.204 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -14.234 0.039 -1.505 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -13.264 -2.778 -4.553 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.338 -2.319 -3.947 1.00 0.00 H new ATOM 154 N SER A 16 -10.639 2.405 -3.969 1.00 0.00 N ATOM 155 CA SER A 16 -11.469 3.594 -3.807 1.00 0.00 C ATOM 156 C SER A 16 -12.941 3.229 -3.654 1.00 0.00 C ATOM 157 O SER A 16 -13.514 2.542 -4.501 1.00 0.00 O ATOM 158 CB SER A 16 -11.285 4.537 -5.000 1.00 0.00 C ATOM 159 OG SER A 16 -10.699 3.862 -6.101 1.00 0.00 O ATOM 0 H SER A 16 -10.561 2.070 -4.929 1.00 0.00 H new ATOM 0 HA SER A 16 -11.150 4.100 -2.896 1.00 0.00 H new ATOM 0 HB2 SER A 16 -12.251 4.948 -5.294 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.656 5.378 -4.709 1.00 0.00 H new ATOM 0 HG SER A 16 -9.746 3.716 -5.926 1.00 0.00 H new ATOM 165 N GLN A 17 -13.547 3.700 -2.569 1.00 0.00 N ATOM 166 CA GLN A 17 -14.951 3.432 -2.302 1.00 0.00 C ATOM 167 C GLN A 17 -15.844 4.291 -3.188 1.00 0.00 C ATOM 168 O GLN A 17 -16.964 3.905 -3.521 1.00 0.00 O ATOM 169 CB GLN A 17 -15.271 3.688 -0.828 1.00 0.00 C ATOM 170 CG GLN A 17 -15.256 2.429 0.025 1.00 0.00 C ATOM 171 CD GLN A 17 -16.569 2.196 0.747 1.00 0.00 C ATOM 172 OE1 GLN A 17 -17.627 2.116 0.123 1.00 0.00 O ATOM 173 NE2 GLN A 17 -16.506 2.085 2.069 1.00 0.00 N ATOM 0 H GLN A 17 -13.085 4.270 -1.861 1.00 0.00 H new ATOM 0 HA GLN A 17 -15.146 2.384 -2.529 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -14.548 4.398 -0.426 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -16.253 4.156 -0.754 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -15.036 1.569 -0.608 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -14.451 2.500 0.757 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -15.607 2.158 2.545 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -17.357 1.927 2.609 1.00 0.00 H new ATOM 182 N ASP A 18 -15.337 5.457 -3.566 1.00 0.00 N ATOM 183 CA ASP A 18 -16.083 6.375 -4.415 1.00 0.00 C ATOM 184 C ASP A 18 -16.316 5.770 -5.795 1.00 0.00 C ATOM 185 O ASP A 18 -17.455 5.624 -6.238 1.00 0.00 O ATOM 186 CB ASP A 18 -15.336 7.703 -4.546 1.00 0.00 C ATOM 187 CG ASP A 18 -15.063 8.349 -3.201 1.00 0.00 C ATOM 188 OD1 ASP A 18 -16.016 8.489 -2.405 1.00 0.00 O ATOM 189 OD2 ASP A 18 -13.896 8.714 -2.944 1.00 0.00 O ATOM 0 H ASP A 18 -14.411 5.789 -3.297 1.00 0.00 H new ATOM 0 HA ASP A 18 -17.052 6.557 -3.949 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -14.392 7.536 -5.064 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -15.921 8.386 -5.162 1.00 0.00 H new ATOM 194 N LEU A 19 -15.226 5.420 -6.471 1.00 0.00 N ATOM 195 CA LEU A 19 -15.308 4.831 -7.800 1.00 0.00 C ATOM 196 C LEU A 19 -15.812 3.394 -7.738 1.00 0.00 C ATOM 197 O LEU A 19 -16.326 2.863 -8.723 1.00 0.00 O ATOM 198 CB LEU A 19 -13.939 4.877 -8.485 1.00 0.00 C ATOM 199 CG LEU A 19 -13.442 6.278 -8.845 1.00 0.00 C ATOM 200 CD1 LEU A 19 -11.935 6.272 -9.056 1.00 0.00 C ATOM 201 CD2 LEU A 19 -14.153 6.792 -10.087 1.00 0.00 C ATOM 0 H LEU A 19 -14.276 5.535 -6.119 1.00 0.00 H new ATOM 0 HA LEU A 19 -16.020 5.416 -8.382 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -13.206 4.405 -7.830 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.985 4.279 -9.395 1.00 0.00 H new ATOM 0 HG LEU A 19 -13.670 6.948 -8.016 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -11.599 7.277 -9.311 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.441 5.946 -8.141 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.684 5.589 -9.867 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -13.787 7.790 -10.329 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -13.956 6.121 -10.923 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -15.226 6.834 -9.901 1.00 0.00 H new ATOM 213 N GLY A 20 -15.663 2.768 -6.576 1.00 0.00 N ATOM 214 CA GLY A 20 -16.108 1.397 -6.410 1.00 0.00 C ATOM 215 C GLY A 20 -15.164 0.399 -7.051 1.00 0.00 C ATOM 216 O GLY A 20 -15.596 -0.499 -7.774 1.00 0.00 O ATOM 0 H GLY A 20 -15.242 3.185 -5.746 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -16.200 1.174 -5.347 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -17.101 1.285 -6.846 1.00 0.00 H new ATOM 220 N LYS A 21 -13.872 0.555 -6.785 1.00 0.00 N ATOM 221 CA LYS A 21 -12.861 -0.337 -7.340 1.00 0.00 C ATOM 222 C LYS A 21 -11.510 -0.070 -6.691 1.00 0.00 C ATOM 223 O LYS A 21 -11.412 0.719 -5.752 1.00 0.00 O ATOM 224 CB LYS A 21 -12.763 -0.153 -8.856 1.00 0.00 C ATOM 225 CG LYS A 21 -12.459 1.276 -9.276 1.00 0.00 C ATOM 226 CD LYS A 21 -10.982 1.464 -9.586 1.00 0.00 C ATOM 227 CE LYS A 21 -10.678 1.164 -11.044 1.00 0.00 C ATOM 228 NZ LYS A 21 -11.100 2.274 -11.940 1.00 0.00 N ATOM 0 H LYS A 21 -13.500 1.293 -6.187 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.154 -1.366 -7.132 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.985 -0.810 -9.244 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.702 -0.466 -9.313 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.052 1.532 -10.154 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.755 1.961 -8.481 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.688 2.488 -9.355 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.389 0.810 -8.947 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.609 0.988 -11.163 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.187 0.246 -11.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.360 1.889 -12.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.920 2.762 -11.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -10.316 2.948 -12.051 1.00 0.00 H new ATOM 242 N CYS A 22 -10.467 -0.726 -7.188 1.00 0.00 N ATOM 243 CA CYS A 22 -9.134 -0.537 -6.634 1.00 0.00 C ATOM 244 C CYS A 22 -8.085 -0.385 -7.724 1.00 0.00 C ATOM 245 O CYS A 22 -8.100 -1.097 -8.728 1.00 0.00 O ATOM 246 CB CYS A 22 -8.757 -1.698 -5.708 1.00 0.00 C ATOM 247 SG CYS A 22 -9.332 -3.335 -6.265 1.00 0.00 S ATOM 0 H CYS A 22 -10.518 -1.386 -7.964 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.158 0.387 -6.056 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -7.672 -1.725 -5.605 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -9.167 -1.502 -4.717 1.00 0.00 H new ATOM 252 N MET A 23 -7.166 0.546 -7.503 1.00 0.00 N ATOM 253 CA MET A 23 -6.090 0.806 -8.441 1.00 0.00 C ATOM 254 C MET A 23 -4.752 0.768 -7.703 1.00 0.00 C ATOM 255 O MET A 23 -4.702 0.939 -6.487 1.00 0.00 O ATOM 256 CB MET A 23 -6.318 2.152 -9.142 1.00 0.00 C ATOM 257 CG MET A 23 -5.101 3.061 -9.171 1.00 0.00 C ATOM 258 SD MET A 23 -5.484 4.706 -9.800 1.00 0.00 S ATOM 259 CE MET A 23 -5.680 4.363 -11.547 1.00 0.00 C ATOM 0 H MET A 23 -7.148 1.137 -6.672 1.00 0.00 H new ATOM 0 HA MET A 23 -6.073 0.035 -9.211 1.00 0.00 H new ATOM 0 HB2 MET A 23 -6.640 1.964 -10.166 1.00 0.00 H new ATOM 0 HB3 MET A 23 -7.134 2.674 -8.642 1.00 0.00 H new ATOM 0 HG2 MET A 23 -4.691 3.147 -8.165 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.328 2.609 -9.792 1.00 0.00 H new ATOM 0 HE1 MET A 23 -5.230 5.168 -12.128 1.00 0.00 H new ATOM 0 HE2 MET A 23 -5.189 3.421 -11.790 1.00 0.00 H new ATOM 0 HE3 MET A 23 -6.741 4.292 -11.787 1.00 0.00 H new ATOM 269 N GLU A 24 -3.680 0.516 -8.437 1.00 0.00 N ATOM 270 CA GLU A 24 -2.347 0.420 -7.853 1.00 0.00 C ATOM 271 C GLU A 24 -1.980 1.614 -6.988 1.00 0.00 C ATOM 272 O GLU A 24 -2.683 2.624 -6.939 1.00 0.00 O ATOM 273 CB GLU A 24 -1.302 0.293 -8.951 1.00 0.00 C ATOM 274 CG GLU A 24 -1.359 1.432 -9.943 1.00 0.00 C ATOM 275 CD GLU A 24 -1.454 0.960 -11.380 1.00 0.00 C ATOM 276 OE1 GLU A 24 -0.542 0.234 -11.828 1.00 0.00 O ATOM 277 OE2 GLU A 24 -2.439 1.317 -12.059 1.00 0.00 O ATOM 0 H GLU A 24 -3.706 0.373 -9.447 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.364 -0.465 -7.216 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.310 0.258 -8.501 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.447 -0.650 -9.478 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.219 2.062 -9.716 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.470 2.052 -9.828 1.00 0.00 H new ATOM 284 N CYS A 25 -0.840 1.468 -6.325 1.00 0.00 N ATOM 285 CA CYS A 25 -0.290 2.500 -5.458 1.00 0.00 C ATOM 286 C CYS A 25 0.645 3.396 -6.248 1.00 0.00 C ATOM 287 O CYS A 25 0.726 4.600 -6.004 1.00 0.00 O ATOM 288 CB CYS A 25 0.472 1.863 -4.293 1.00 0.00 C ATOM 289 SG CYS A 25 0.821 2.994 -2.904 1.00 0.00 S ATOM 0 H CYS A 25 -0.268 0.625 -6.375 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.112 3.096 -5.061 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.104 1.016 -3.919 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.416 1.466 -4.667 1.00 0.00 H new ATOM 294 N SER A 26 1.339 2.800 -7.213 1.00 0.00 N ATOM 295 CA SER A 26 2.258 3.545 -8.059 1.00 0.00 C ATOM 296 C SER A 26 1.554 4.751 -8.673 1.00 0.00 C ATOM 297 O SER A 26 2.197 5.718 -9.080 1.00 0.00 O ATOM 298 CB SER A 26 2.818 2.643 -9.162 1.00 0.00 C ATOM 299 OG SER A 26 4.160 2.280 -8.892 1.00 0.00 O ATOM 0 H SER A 26 1.281 1.804 -7.426 1.00 0.00 H new ATOM 0 HA SER A 26 3.085 3.898 -7.444 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.206 1.745 -9.248 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.763 3.159 -10.121 1.00 0.00 H new ATOM 0 HG SER A 26 4.494 1.703 -9.610 1.00 0.00 H new ATOM 305 N VAL A 27 0.223 4.689 -8.729 1.00 0.00 N ATOM 306 CA VAL A 27 -0.560 5.783 -9.286 1.00 0.00 C ATOM 307 C VAL A 27 -0.486 7.015 -8.386 1.00 0.00 C ATOM 308 O VAL A 27 -0.580 8.148 -8.856 1.00 0.00 O ATOM 309 CB VAL A 27 -2.035 5.370 -9.494 1.00 0.00 C ATOM 310 CG1 VAL A 27 -2.926 6.585 -9.739 1.00 0.00 C ATOM 311 CG2 VAL A 27 -2.145 4.384 -10.649 1.00 0.00 C ATOM 0 H VAL A 27 -0.328 3.898 -8.397 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.133 6.029 -10.258 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.382 4.886 -8.581 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.956 6.258 -9.881 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.873 7.254 -8.880 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.586 7.112 -10.631 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.188 4.100 -10.787 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.772 4.849 -11.561 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.553 3.496 -10.427 1.00 0.00 H new ATOM 321 N CYS A 28 -0.312 6.780 -7.094 1.00 0.00 N ATOM 322 CA CYS A 28 -0.222 7.862 -6.125 1.00 0.00 C ATOM 323 C CYS A 28 1.116 8.586 -6.235 1.00 0.00 C ATOM 324 O CYS A 28 2.154 8.058 -5.836 1.00 0.00 O ATOM 325 CB CYS A 28 -0.406 7.322 -4.706 1.00 0.00 C ATOM 326 SG CYS A 28 -1.265 8.468 -3.581 1.00 0.00 S ATOM 0 H CYS A 28 -0.230 5.846 -6.691 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.018 8.574 -6.342 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.966 6.388 -4.754 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.573 7.085 -4.289 1.00 0.00 H new ATOM 331 N LYS A 29 1.084 9.799 -6.777 1.00 0.00 N ATOM 332 CA LYS A 29 2.294 10.596 -6.937 1.00 0.00 C ATOM 333 C LYS A 29 2.358 11.701 -5.886 1.00 0.00 C ATOM 334 O LYS A 29 1.599 11.694 -4.918 1.00 0.00 O ATOM 335 CB LYS A 29 2.352 11.201 -8.342 1.00 0.00 C ATOM 336 CG LYS A 29 3.698 11.019 -9.024 1.00 0.00 C ATOM 337 CD LYS A 29 3.755 11.755 -10.353 1.00 0.00 C ATOM 338 CE LYS A 29 5.162 12.240 -10.661 1.00 0.00 C ATOM 339 NZ LYS A 29 5.399 13.621 -10.155 1.00 0.00 N ATOM 0 H LYS A 29 0.233 10.251 -7.113 1.00 0.00 H new ATOM 0 HA LYS A 29 3.154 9.940 -6.800 1.00 0.00 H new ATOM 0 HB2 LYS A 29 1.577 10.745 -8.958 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.125 12.265 -8.281 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.490 11.384 -8.371 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.884 9.957 -9.187 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.414 11.095 -11.151 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.073 12.605 -10.329 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.886 11.560 -10.212 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.326 12.215 -11.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.370 13.913 -10.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.725 14.275 -10.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.268 13.640 -9.124 1.00 0.00 H new ATOM 353 N ASN A 30 3.270 12.647 -6.084 1.00 0.00 N ATOM 354 CA ASN A 30 3.434 13.758 -5.154 1.00 0.00 C ATOM 355 C ASN A 30 2.315 14.782 -5.318 1.00 0.00 C ATOM 356 O ASN A 30 1.974 15.498 -4.376 1.00 0.00 O ATOM 357 CB ASN A 30 4.792 14.432 -5.367 1.00 0.00 C ATOM 358 CG ASN A 30 5.102 15.461 -4.299 1.00 0.00 C ATOM 359 OD1 ASN A 30 4.764 16.637 -4.437 1.00 0.00 O ATOM 360 ND2 ASN A 30 5.749 15.024 -3.225 1.00 0.00 N ATOM 0 H ASN A 30 3.907 12.666 -6.880 1.00 0.00 H new ATOM 0 HA ASN A 30 3.387 13.358 -4.141 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.574 13.673 -5.373 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.806 14.913 -6.345 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.985 15.672 -2.473 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.010 14.041 -3.152 1.00 0.00 H new ATOM 367 N SER A 31 1.747 14.848 -6.518 1.00 0.00 N ATOM 368 CA SER A 31 0.669 15.787 -6.801 1.00 0.00 C ATOM 369 C SER A 31 -0.696 15.136 -6.595 1.00 0.00 C ATOM 370 O SER A 31 -1.628 15.769 -6.100 1.00 0.00 O ATOM 371 CB SER A 31 0.785 16.310 -8.235 1.00 0.00 C ATOM 372 OG SER A 31 0.563 15.273 -9.175 1.00 0.00 O ATOM 0 H SER A 31 2.016 14.263 -7.309 1.00 0.00 H new ATOM 0 HA SER A 31 0.759 16.622 -6.106 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.062 17.110 -8.393 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.775 16.740 -8.390 1.00 0.00 H new ATOM 0 HG SER A 31 0.641 15.633 -10.083 1.00 0.00 H new ATOM 378 N GLU A 32 -0.807 13.868 -6.978 1.00 0.00 N ATOM 379 CA GLU A 32 -2.059 13.132 -6.837 1.00 0.00 C ATOM 380 C GLU A 32 -2.400 12.908 -5.366 1.00 0.00 C ATOM 381 O GLU A 32 -1.512 12.756 -4.528 1.00 0.00 O ATOM 382 CB GLU A 32 -1.968 11.787 -7.561 1.00 0.00 C ATOM 383 CG GLU A 32 -3.311 11.265 -8.045 1.00 0.00 C ATOM 384 CD GLU A 32 -3.314 10.941 -9.527 1.00 0.00 C ATOM 385 OE1 GLU A 32 -2.740 9.901 -9.908 1.00 0.00 O ATOM 386 OE2 GLU A 32 -3.890 11.729 -10.305 1.00 0.00 O ATOM 0 H GLU A 32 -0.045 13.328 -7.389 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.853 13.728 -7.287 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.298 11.888 -8.415 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.522 11.052 -6.891 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.573 10.370 -7.481 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.081 12.008 -7.838 1.00 0.00 H new ATOM 393 N LYS A 33 -3.694 12.886 -5.063 1.00 0.00 N ATOM 394 CA LYS A 33 -4.158 12.678 -3.695 1.00 0.00 C ATOM 395 C LYS A 33 -5.530 12.007 -3.685 1.00 0.00 C ATOM 396 O LYS A 33 -6.524 12.605 -3.270 1.00 0.00 O ATOM 397 CB LYS A 33 -4.219 14.012 -2.946 1.00 0.00 C ATOM 398 CG LYS A 33 -2.852 14.556 -2.565 1.00 0.00 C ATOM 399 CD LYS A 33 -2.950 15.962 -1.995 1.00 0.00 C ATOM 400 CE LYS A 33 -1.657 16.736 -2.196 1.00 0.00 C ATOM 401 NZ LYS A 33 -1.739 17.659 -3.363 1.00 0.00 N ATOM 0 H LYS A 33 -4.441 13.010 -5.747 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.449 12.021 -3.190 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.733 14.745 -3.567 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.816 13.886 -2.043 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.389 13.896 -1.831 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.205 14.562 -3.442 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.772 16.494 -2.475 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.182 15.909 -0.931 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.432 17.308 -1.296 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.834 16.037 -2.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.937 18.321 -3.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.707 17.108 -4.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.630 18.193 -3.321 1.00 0.00 H new ATOM 415 N SER A 34 -5.575 10.763 -4.150 1.00 0.00 N ATOM 416 CA SER A 34 -6.822 10.008 -4.200 1.00 0.00 C ATOM 417 C SER A 34 -7.274 9.593 -2.804 1.00 0.00 C ATOM 418 O SER A 34 -6.471 9.523 -1.874 1.00 0.00 O ATOM 419 CB SER A 34 -6.652 8.769 -5.081 1.00 0.00 C ATOM 420 OG SER A 34 -6.368 9.129 -6.422 1.00 0.00 O ATOM 0 H SER A 34 -4.761 10.256 -4.498 1.00 0.00 H new ATOM 0 HA SER A 34 -7.589 10.654 -4.628 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.846 8.149 -4.690 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.561 8.168 -5.048 1.00 0.00 H new ATOM 0 HG SER A 34 -6.262 8.319 -6.963 1.00 0.00 H new ATOM 426 N ASP A 35 -8.568 9.317 -2.668 1.00 0.00 N ATOM 427 CA ASP A 35 -9.135 8.905 -1.389 1.00 0.00 C ATOM 428 C ASP A 35 -8.743 7.469 -1.051 1.00 0.00 C ATOM 429 O ASP A 35 -8.860 7.037 0.096 1.00 0.00 O ATOM 430 CB ASP A 35 -10.661 9.032 -1.420 1.00 0.00 C ATOM 431 CG ASP A 35 -11.237 9.435 -0.077 1.00 0.00 C ATOM 432 OD1 ASP A 35 -10.876 10.522 0.422 1.00 0.00 O ATOM 433 OD2 ASP A 35 -12.051 8.666 0.476 1.00 0.00 O ATOM 0 H ASP A 35 -9.244 9.372 -3.430 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.734 9.562 -0.617 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.946 9.770 -2.170 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -11.095 8.081 -1.727 1.00 0.00 H new ATOM 438 N PHE A 36 -8.290 6.729 -2.059 1.00 0.00 N ATOM 439 CA PHE A 36 -7.893 5.337 -1.873 1.00 0.00 C ATOM 440 C PHE A 36 -6.409 5.199 -1.590 1.00 0.00 C ATOM 441 O PHE A 36 -5.957 4.137 -1.169 1.00 0.00 O ATOM 442 CB PHE A 36 -8.284 4.508 -3.102 1.00 0.00 C ATOM 443 CG PHE A 36 -7.301 4.577 -4.248 1.00 0.00 C ATOM 444 CD1 PHE A 36 -6.555 5.725 -4.489 1.00 0.00 C ATOM 445 CD2 PHE A 36 -7.117 3.482 -5.077 1.00 0.00 C ATOM 446 CE1 PHE A 36 -5.648 5.772 -5.528 1.00 0.00 C ATOM 447 CE2 PHE A 36 -6.212 3.527 -6.118 1.00 0.00 C ATOM 448 CZ PHE A 36 -5.476 4.672 -6.344 1.00 0.00 C ATOM 0 H PHE A 36 -8.189 7.071 -3.015 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.424 4.958 -1.000 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.397 3.467 -2.800 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -9.258 4.845 -3.456 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.687 6.590 -3.856 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.689 2.582 -4.906 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.073 6.669 -5.703 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.080 2.666 -6.756 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.767 4.708 -7.158 1.00 0.00 H new ATOM 458 N CYS A 37 -5.651 6.265 -1.787 1.00 0.00 N ATOM 459 CA CYS A 37 -4.222 6.218 -1.522 1.00 0.00 C ATOM 460 C CYS A 37 -3.938 5.824 -0.078 1.00 0.00 C ATOM 461 O CYS A 37 -2.781 5.734 0.328 1.00 0.00 O ATOM 462 CB CYS A 37 -3.573 7.564 -1.836 1.00 0.00 C ATOM 463 SG CYS A 37 -3.187 7.814 -3.598 1.00 0.00 S ATOM 0 H CYS A 37 -5.995 7.163 -2.125 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.791 5.457 -2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.238 8.361 -1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.654 7.655 -1.258 1.00 0.00 H new ATOM 468 N GLN A 38 -4.992 5.569 0.691 1.00 0.00 N ATOM 469 CA GLN A 38 -4.833 5.161 2.068 1.00 0.00 C ATOM 470 C GLN A 38 -4.922 3.648 2.173 1.00 0.00 C ATOM 471 O GLN A 38 -4.652 3.071 3.226 1.00 0.00 O ATOM 472 CB GLN A 38 -5.898 5.812 2.952 1.00 0.00 C ATOM 473 CG GLN A 38 -6.666 6.929 2.267 1.00 0.00 C ATOM 474 CD GLN A 38 -7.681 7.588 3.181 1.00 0.00 C ATOM 475 OE1 GLN A 38 -7.851 7.185 4.332 1.00 0.00 O ATOM 476 NE2 GLN A 38 -8.364 8.605 2.671 1.00 0.00 N ATOM 0 H GLN A 38 -5.960 5.640 0.378 1.00 0.00 H new ATOM 0 HA GLN A 38 -3.853 5.487 2.415 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -6.602 5.047 3.279 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.420 6.209 3.848 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -5.963 7.681 1.909 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.177 6.529 1.392 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.191 8.906 1.712 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.062 9.086 3.238 1.00 0.00 H new ATOM 485 N ASN A 39 -5.295 3.007 1.071 1.00 0.00 N ATOM 486 CA ASN A 39 -5.406 1.552 1.049 1.00 0.00 C ATOM 487 C ASN A 39 -4.118 0.913 0.538 1.00 0.00 C ATOM 488 O ASN A 39 -3.723 -0.165 0.984 1.00 0.00 O ATOM 489 CB ASN A 39 -6.596 1.120 0.191 1.00 0.00 C ATOM 490 CG ASN A 39 -7.708 0.502 1.016 1.00 0.00 C ATOM 491 OD1 ASN A 39 -8.743 1.125 1.249 1.00 0.00 O ATOM 492 ND2 ASN A 39 -7.498 -0.732 1.461 1.00 0.00 N ATOM 0 H ASN A 39 -5.524 3.466 0.189 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.571 1.209 2.070 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.984 1.984 -0.348 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.260 0.402 -0.557 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -8.211 -1.201 2.020 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.624 -1.211 1.243 1.00 0.00 H new ATOM 499 N CYS A 40 -3.478 1.585 -0.406 1.00 0.00 N ATOM 500 CA CYS A 40 -2.237 1.099 -1.003 1.00 0.00 C ATOM 501 C CYS A 40 -1.032 1.175 -0.051 1.00 0.00 C ATOM 502 O CYS A 40 -0.118 0.356 -0.152 1.00 0.00 O ATOM 503 CB CYS A 40 -1.952 1.864 -2.303 1.00 0.00 C ATOM 504 SG CYS A 40 -1.000 3.410 -2.106 1.00 0.00 S ATOM 0 H CYS A 40 -3.799 2.478 -0.780 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.381 0.041 -1.221 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.408 1.206 -2.981 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.902 2.100 -2.782 1.00 0.00 H new ATOM 509 N PRO A 41 -0.997 2.144 0.883 1.00 0.00 N ATOM 510 CA PRO A 41 0.121 2.279 1.825 1.00 0.00 C ATOM 511 C PRO A 41 0.399 0.984 2.583 1.00 0.00 C ATOM 512 O PRO A 41 -0.201 -0.053 2.300 1.00 0.00 O ATOM 513 CB PRO A 41 -0.348 3.374 2.785 1.00 0.00 C ATOM 514 CG PRO A 41 -1.334 4.163 1.999 1.00 0.00 C ATOM 515 CD PRO A 41 -2.024 3.173 1.103 1.00 0.00 C ATOM 0 HA PRO A 41 1.055 2.516 1.316 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.803 2.949 3.680 1.00 0.00 H new ATOM 0 HB3 PRO A 41 0.484 3.995 3.115 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.048 4.662 2.654 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -0.839 4.940 1.416 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.915 2.758 1.573 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.342 3.631 0.166 1.00 0.00 H new ATOM 523 N SER A 42 1.313 1.051 3.545 1.00 0.00 N ATOM 524 CA SER A 42 1.673 -0.116 4.342 1.00 0.00 C ATOM 525 C SER A 42 2.320 -1.187 3.470 1.00 0.00 C ATOM 526 O SER A 42 1.789 -1.554 2.421 1.00 0.00 O ATOM 527 CB SER A 42 0.437 -0.688 5.041 1.00 0.00 C ATOM 528 OG SER A 42 0.740 -1.088 6.365 1.00 0.00 O ATOM 0 H SER A 42 1.818 1.902 3.792 1.00 0.00 H new ATOM 0 HA SER A 42 2.393 0.199 5.098 1.00 0.00 H new ATOM 0 HB2 SER A 42 -0.355 0.061 5.056 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.059 -1.541 4.478 1.00 0.00 H new ATOM 0 HG SER A 42 -0.066 -1.448 6.790 1.00 0.00 H new ATOM 534 N LYS A 43 3.470 -1.687 3.911 1.00 0.00 N ATOM 535 CA LYS A 43 4.190 -2.717 3.171 1.00 0.00 C ATOM 536 C LYS A 43 4.624 -2.199 1.803 1.00 0.00 C ATOM 537 O LYS A 43 4.513 -1.007 1.517 1.00 0.00 O ATOM 538 CB LYS A 43 3.318 -3.963 3.008 1.00 0.00 C ATOM 539 CG LYS A 43 2.715 -4.459 4.312 1.00 0.00 C ATOM 540 CD LYS A 43 2.277 -5.911 4.206 1.00 0.00 C ATOM 541 CE LYS A 43 3.468 -6.855 4.246 1.00 0.00 C ATOM 542 NZ LYS A 43 3.748 -7.341 5.626 1.00 0.00 N ATOM 0 H LYS A 43 3.923 -1.396 4.777 1.00 0.00 H new ATOM 0 HA LYS A 43 5.082 -2.982 3.739 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.514 -3.744 2.306 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.917 -4.760 2.568 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.445 -4.356 5.114 1.00 0.00 H new ATOM 0 HG3 LYS A 43 1.859 -3.838 4.578 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.596 -6.148 5.023 1.00 0.00 H new ATOM 0 HD3 LYS A 43 1.725 -6.059 3.278 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.278 -7.707 3.593 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.349 -6.345 3.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.567 -7.982 5.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.955 -6.531 6.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.918 -7.851 5.990 1.00 0.00 H new ATOM 556 N THR A 44 5.119 -3.101 0.961 1.00 0.00 N ATOM 557 CA THR A 44 5.571 -2.732 -0.376 1.00 0.00 C ATOM 558 C THR A 44 6.741 -1.756 -0.306 1.00 0.00 C ATOM 559 O THR A 44 6.572 -0.552 -0.496 1.00 0.00 O ATOM 560 CB THR A 44 4.422 -2.110 -1.173 1.00 0.00 C ATOM 561 OG1 THR A 44 3.321 -2.997 -1.242 1.00 0.00 O ATOM 562 CG2 THR A 44 4.807 -1.746 -2.591 1.00 0.00 C ATOM 0 H THR A 44 5.217 -4.092 1.181 1.00 0.00 H new ATOM 0 HA THR A 44 5.906 -3.638 -0.880 1.00 0.00 H new ATOM 0 HB THR A 44 4.160 -1.197 -0.638 1.00 0.00 H new ATOM 0 HG1 THR A 44 3.644 -3.907 -1.412 1.00 0.00 H new ATOM 0 HG21 THR A 44 3.948 -1.310 -3.101 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.623 -1.023 -2.572 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.128 -2.642 -3.122 1.00 0.00 H new ATOM 570 N GLU A 45 7.930 -2.284 -0.032 1.00 0.00 N ATOM 571 CA GLU A 45 9.128 -1.458 0.065 1.00 0.00 C ATOM 572 C GLU A 45 10.388 -2.315 -0.022 1.00 0.00 C ATOM 573 O GLU A 45 11.125 -2.456 0.953 1.00 0.00 O ATOM 574 CB GLU A 45 9.122 -0.664 1.372 1.00 0.00 C ATOM 575 CG GLU A 45 8.288 0.605 1.308 1.00 0.00 C ATOM 576 CD GLU A 45 8.848 1.714 2.179 1.00 0.00 C ATOM 577 OE1 GLU A 45 8.990 1.495 3.400 1.00 0.00 O ATOM 578 OE2 GLU A 45 9.145 2.800 1.639 1.00 0.00 O ATOM 0 H GLU A 45 8.089 -3.279 0.127 1.00 0.00 H new ATOM 0 HA GLU A 45 9.128 -0.761 -0.773 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.741 -1.299 2.172 1.00 0.00 H new ATOM 0 HB3 GLU A 45 10.147 -0.402 1.633 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.236 0.950 0.275 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.268 0.382 1.621 1.00 0.00 H new ATOM 585 N GLN A 46 10.630 -2.884 -1.199 1.00 0.00 N ATOM 586 CA GLN A 46 11.801 -3.725 -1.414 1.00 0.00 C ATOM 587 C GLN A 46 12.369 -3.521 -2.818 1.00 0.00 C ATOM 588 O GLN A 46 11.620 -3.360 -3.781 1.00 0.00 O ATOM 589 CB GLN A 46 11.442 -5.199 -1.209 1.00 0.00 C ATOM 590 CG GLN A 46 10.807 -5.488 0.141 1.00 0.00 C ATOM 591 CD GLN A 46 11.805 -5.422 1.280 1.00 0.00 C ATOM 592 OE1 GLN A 46 13.015 -5.509 1.067 1.00 0.00 O ATOM 593 NE2 GLN A 46 11.302 -5.268 2.499 1.00 0.00 N ATOM 0 H GLN A 46 10.031 -2.778 -2.018 1.00 0.00 H new ATOM 0 HA GLN A 46 12.561 -3.437 -0.687 1.00 0.00 H new ATOM 0 HB2 GLN A 46 10.757 -5.511 -1.998 1.00 0.00 H new ATOM 0 HB3 GLN A 46 12.344 -5.802 -1.314 1.00 0.00 H new ATOM 0 HG2 GLN A 46 10.006 -4.771 0.323 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.351 -6.478 0.119 1.00 0.00 H new ATOM 0 HE21 GLN A 46 10.293 -5.200 2.629 1.00 0.00 H new ATOM 0 HE22 GLN A 46 11.925 -5.217 3.305 1.00 0.00 H new ATOM 602 N PRO A 47 13.708 -3.526 -2.954 1.00 0.00 N ATOM 603 CA PRO A 47 14.368 -3.341 -4.251 1.00 0.00 C ATOM 604 C PRO A 47 13.869 -4.331 -5.298 1.00 0.00 C ATOM 605 O PRO A 47 14.203 -5.515 -5.255 1.00 0.00 O ATOM 606 CB PRO A 47 15.846 -3.592 -3.942 1.00 0.00 C ATOM 607 CG PRO A 47 15.986 -3.306 -2.488 1.00 0.00 C ATOM 608 CD PRO A 47 14.680 -3.711 -1.862 1.00 0.00 C ATOM 0 HA PRO A 47 14.170 -2.355 -4.670 1.00 0.00 H new ATOM 0 HB2 PRO A 47 16.129 -4.619 -4.172 1.00 0.00 H new ATOM 0 HB3 PRO A 47 16.490 -2.943 -4.536 1.00 0.00 H new ATOM 0 HG2 PRO A 47 16.816 -3.866 -2.058 1.00 0.00 H new ATOM 0 HG3 PRO A 47 16.191 -2.249 -2.315 1.00 0.00 H new ATOM 0 HD2 PRO A 47 14.704 -4.744 -1.515 1.00 0.00 H new ATOM 0 HD3 PRO A 47 14.438 -3.091 -0.999 1.00 0.00 H new ATOM 616 N ASP A 48 13.070 -3.838 -6.238 1.00 0.00 N ATOM 617 CA ASP A 48 12.526 -4.682 -7.296 1.00 0.00 C ATOM 618 C ASP A 48 12.246 -3.864 -8.553 1.00 0.00 C ATOM 619 O ASP A 48 11.202 -4.017 -9.187 1.00 0.00 O ATOM 620 CB ASP A 48 11.245 -5.369 -6.821 1.00 0.00 C ATOM 621 CG ASP A 48 11.191 -6.832 -7.218 1.00 0.00 C ATOM 622 OD1 ASP A 48 11.723 -7.672 -6.462 1.00 0.00 O ATOM 623 OD2 ASP A 48 10.619 -7.137 -8.286 1.00 0.00 O ATOM 0 H ASP A 48 12.785 -2.860 -6.289 1.00 0.00 H new ATOM 0 HA ASP A 48 13.267 -5.443 -7.539 1.00 0.00 H new ATOM 0 HB2 ASP A 48 11.173 -5.287 -5.736 1.00 0.00 H new ATOM 0 HB3 ASP A 48 10.382 -4.850 -7.238 1.00 0.00 H new ATOM 628 N PHE A 49 13.187 -2.996 -8.910 1.00 0.00 N ATOM 629 CA PHE A 49 13.043 -2.154 -10.092 1.00 0.00 C ATOM 630 C PHE A 49 12.902 -3.007 -11.353 1.00 0.00 C ATOM 631 O PHE A 49 13.747 -3.860 -11.628 1.00 0.00 O ATOM 632 CB PHE A 49 14.247 -1.219 -10.226 1.00 0.00 C ATOM 633 CG PHE A 49 13.933 0.066 -10.938 1.00 0.00 C ATOM 634 CD1 PHE A 49 13.458 0.054 -12.238 1.00 0.00 C ATOM 635 CD2 PHE A 49 14.112 1.285 -10.303 1.00 0.00 C ATOM 636 CE1 PHE A 49 13.167 1.236 -12.895 1.00 0.00 C ATOM 637 CE2 PHE A 49 13.824 2.469 -10.954 1.00 0.00 C ATOM 638 CZ PHE A 49 13.351 2.444 -12.252 1.00 0.00 C ATOM 0 H PHE A 49 14.058 -2.857 -8.397 1.00 0.00 H new ATOM 0 HA PHE A 49 12.139 -1.556 -9.976 1.00 0.00 H new ATOM 0 HB2 PHE A 49 14.631 -0.990 -9.232 1.00 0.00 H new ATOM 0 HB3 PHE A 49 15.041 -1.738 -10.763 1.00 0.00 H new ATOM 0 HD1 PHE A 49 13.313 -0.889 -12.745 1.00 0.00 H new ATOM 0 HD2 PHE A 49 14.481 1.309 -9.288 1.00 0.00 H new ATOM 0 HE1 PHE A 49 12.796 1.214 -13.909 1.00 0.00 H new ATOM 0 HE2 PHE A 49 13.968 3.413 -10.449 1.00 0.00 H new ATOM 0 HZ PHE A 49 13.125 3.368 -12.763 1.00 0.00 H new ATOM 648 N PRO A 50 11.831 -2.791 -12.140 1.00 0.00 N ATOM 649 CA PRO A 50 11.594 -3.550 -13.373 1.00 0.00 C ATOM 650 C PRO A 50 12.603 -3.213 -14.464 1.00 0.00 C ATOM 651 O PRO A 50 13.616 -2.561 -14.208 1.00 0.00 O ATOM 652 CB PRO A 50 10.187 -3.118 -13.793 1.00 0.00 C ATOM 653 CG PRO A 50 10.009 -1.769 -13.188 1.00 0.00 C ATOM 654 CD PRO A 50 10.771 -1.795 -11.892 1.00 0.00 C ATOM 0 HA PRO A 50 11.695 -4.624 -13.215 1.00 0.00 H new ATOM 0 HB2 PRO A 50 10.092 -3.081 -14.878 1.00 0.00 H new ATOM 0 HB3 PRO A 50 9.433 -3.817 -13.430 1.00 0.00 H new ATOM 0 HG2 PRO A 50 10.390 -0.991 -13.850 1.00 0.00 H new ATOM 0 HG3 PRO A 50 8.954 -1.554 -13.017 1.00 0.00 H new ATOM 0 HD2 PRO A 50 11.187 -0.817 -11.650 1.00 0.00 H new ATOM 0 HD3 PRO A 50 10.134 -2.085 -11.057 1.00 0.00 H new ATOM 662 N TRP A 51 12.321 -3.662 -15.683 1.00 0.00 N ATOM 663 CA TRP A 51 13.203 -3.409 -16.815 1.00 0.00 C ATOM 664 C TRP A 51 13.293 -1.916 -17.112 1.00 0.00 C ATOM 665 O TRP A 51 12.311 -1.185 -16.977 1.00 0.00 O ATOM 666 CB TRP A 51 12.707 -4.161 -18.052 1.00 0.00 C ATOM 667 CG TRP A 51 13.430 -5.451 -18.292 1.00 0.00 C ATOM 668 CD1 TRP A 51 14.664 -5.607 -18.853 1.00 0.00 C ATOM 669 CD2 TRP A 51 12.962 -6.768 -17.979 1.00 0.00 C ATOM 670 NE1 TRP A 51 14.992 -6.940 -18.908 1.00 0.00 N ATOM 671 CE2 TRP A 51 13.963 -7.673 -18.378 1.00 0.00 C ATOM 672 CE3 TRP A 51 11.793 -7.269 -17.399 1.00 0.00 C ATOM 673 CZ2 TRP A 51 13.831 -9.050 -18.215 1.00 0.00 C ATOM 674 CZ3 TRP A 51 11.662 -8.636 -17.238 1.00 0.00 C ATOM 675 CH2 TRP A 51 12.677 -9.512 -17.644 1.00 0.00 C ATOM 0 H TRP A 51 11.487 -4.203 -15.911 1.00 0.00 H new ATOM 0 HA TRP A 51 14.199 -3.768 -16.556 1.00 0.00 H new ATOM 0 HB2 TRP A 51 11.642 -4.365 -17.942 1.00 0.00 H new ATOM 0 HB3 TRP A 51 12.820 -3.521 -18.927 1.00 0.00 H new ATOM 0 HD1 TRP A 51 15.291 -4.800 -19.203 1.00 0.00 H new ATOM 0 HE1 TRP A 51 15.860 -7.322 -19.283 1.00 0.00 H new ATOM 0 HE3 TRP A 51 11.006 -6.600 -17.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 14.611 -9.728 -18.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 10.763 -9.035 -16.792 1.00 0.00 H new ATOM 0 HH2 TRP A 51 12.546 -10.575 -17.503 1.00 0.00 H new ATOM 686 N ILE A 52 14.477 -1.469 -17.517 1.00 0.00 N ATOM 687 CA ILE A 52 14.695 -0.063 -17.833 1.00 0.00 C ATOM 688 C ILE A 52 14.083 0.289 -19.188 1.00 0.00 C ATOM 689 O ILE A 52 14.049 -0.537 -20.100 1.00 0.00 O ATOM 690 CB ILE A 52 16.203 0.287 -17.840 1.00 0.00 C ATOM 691 CG1 ILE A 52 16.763 0.274 -16.414 1.00 0.00 C ATOM 692 CG2 ILE A 52 16.444 1.648 -18.484 1.00 0.00 C ATOM 693 CD1 ILE A 52 16.510 -1.019 -15.671 1.00 0.00 C ATOM 0 H ILE A 52 15.300 -2.060 -17.634 1.00 0.00 H new ATOM 0 HA ILE A 52 14.206 0.523 -17.055 1.00 0.00 H new ATOM 0 HB ILE A 52 16.721 -0.469 -18.430 1.00 0.00 H new ATOM 0 HG12 ILE A 52 17.837 0.455 -16.454 1.00 0.00 H new ATOM 0 HG13 ILE A 52 16.321 1.097 -15.853 1.00 0.00 H new ATOM 0 HG21 ILE A 52 17.511 1.870 -18.476 1.00 0.00 H new ATOM 0 HG22 ILE A 52 16.084 1.633 -19.513 1.00 0.00 H new ATOM 0 HG23 ILE A 52 15.910 2.415 -17.924 1.00 0.00 H new ATOM 0 HD11 ILE A 52 16.935 -0.952 -14.670 1.00 0.00 H new ATOM 0 HD12 ILE A 52 15.436 -1.193 -15.598 1.00 0.00 H new ATOM 0 HD13 ILE A 52 16.976 -1.845 -16.209 1.00 0.00 H new ATOM 705 N TRP A 53 13.604 1.522 -19.306 1.00 0.00 N ATOM 706 CA TRP A 53 12.995 1.992 -20.545 1.00 0.00 C ATOM 707 C TRP A 53 11.765 1.163 -20.900 1.00 0.00 C ATOM 708 O TRP A 53 11.570 0.067 -20.375 1.00 0.00 O ATOM 709 CB TRP A 53 14.008 1.938 -21.690 1.00 0.00 C ATOM 710 CG TRP A 53 13.934 3.123 -22.604 1.00 0.00 C ATOM 711 CD1 TRP A 53 14.049 4.437 -22.253 1.00 0.00 C ATOM 712 CD2 TRP A 53 13.727 3.102 -24.022 1.00 0.00 C ATOM 713 NE1 TRP A 53 13.926 5.234 -23.365 1.00 0.00 N ATOM 714 CE2 TRP A 53 13.729 4.438 -24.463 1.00 0.00 C ATOM 715 CE3 TRP A 53 13.542 2.083 -24.960 1.00 0.00 C ATOM 716 CZ2 TRP A 53 13.552 4.781 -25.801 1.00 0.00 C ATOM 717 CZ3 TRP A 53 13.366 2.424 -26.289 1.00 0.00 C ATOM 718 CH2 TRP A 53 13.373 3.764 -26.698 1.00 0.00 C ATOM 0 H TRP A 53 13.626 2.215 -18.558 1.00 0.00 H new ATOM 0 HA TRP A 53 12.682 3.025 -20.394 1.00 0.00 H new ATOM 0 HB2 TRP A 53 15.013 1.871 -21.274 1.00 0.00 H new ATOM 0 HB3 TRP A 53 13.842 1.030 -22.270 1.00 0.00 H new ATOM 0 HD1 TRP A 53 14.213 4.797 -21.248 1.00 0.00 H new ATOM 0 HE1 TRP A 53 13.974 6.253 -23.372 1.00 0.00 H new ATOM 0 HE3 TRP A 53 13.537 1.048 -24.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 13.556 5.813 -26.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 13.221 1.645 -27.023 1.00 0.00 H new ATOM 0 HH2 TRP A 53 13.234 3.999 -27.743 1.00 0.00 H new ATOM 729 N VAL A 54 10.939 1.698 -21.799 1.00 0.00 N ATOM 730 CA VAL A 54 9.718 1.024 -22.243 1.00 0.00 C ATOM 731 C VAL A 54 8.993 0.341 -21.082 1.00 0.00 C ATOM 732 O VAL A 54 8.128 0.994 -20.462 1.00 0.00 O ATOM 733 CB VAL A 54 10.010 -0.006 -23.362 1.00 0.00 C ATOM 734 CG1 VAL A 54 11.073 -1.009 -22.934 1.00 0.00 C ATOM 735 CG2 VAL A 54 8.730 -0.717 -23.790 1.00 0.00 C ATOM 0 H VAL A 54 11.095 2.605 -22.238 1.00 0.00 H new ATOM 0 HA VAL A 54 9.066 1.798 -22.647 1.00 0.00 H new ATOM 0 HB VAL A 54 10.401 0.540 -24.221 1.00 0.00 H new ATOM 0 HG11 VAL A 54 11.253 -1.717 -23.743 1.00 0.00 H new ATOM 0 HG12 VAL A 54 11.998 -0.482 -22.701 1.00 0.00 H new ATOM 0 HG13 VAL A 54 10.730 -1.548 -22.051 1.00 0.00 H new ATOM 0 HG21 VAL A 54 8.959 -1.436 -24.577 1.00 0.00 H new ATOM 0 HG22 VAL A 54 8.301 -1.239 -22.935 1.00 0.00 H new ATOM 0 HG23 VAL A 54 8.015 0.015 -24.164 1.00 0.00 H new TER 745 VAL A 54