USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 233 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 GLN : amide:sc= 0.749 K(o=1.6,f=-3) USER MOD Set 1.2: A 34 LYS NZ :NH3+ -163:sc= 0.82 (180deg=-0.178) USER MOD Set 2.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 6:sc= 1.19 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 7 THR OG1 : rot -20:sc= 1.09 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 157:sc= 0.522 (180deg=0.305) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl -161:sc=-0.00315 (180deg=-0.688) USER MOD Single : A 27 SER OG : rot 99:sc= 1.26 USER MOD Single : A 32 THR OG1 : rot 92:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.390 11.094 -0.061 1.00 0.00 N ATOM 2 CA GLY A 1 -9.623 10.583 -1.221 1.00 0.00 C ATOM 3 C GLY A 1 -10.456 9.684 -2.137 1.00 0.00 C ATOM 4 O GLY A 1 -11.438 10.134 -2.732 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.776 11.696 0.523 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.201 11.651 -0.399 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.733 10.294 0.508 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.241 11.426 -1.797 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.759 10.025 -0.861 1.00 0.00 H new ATOM 9 N SER A 2 -10.041 8.423 -2.290 1.00 0.00 N ATOM 10 CA SER A 2 -10.791 7.404 -3.079 1.00 0.00 C ATOM 11 C SER A 2 -10.181 6.000 -2.799 1.00 0.00 C ATOM 12 O SER A 2 -9.049 5.722 -3.209 1.00 0.00 O ATOM 13 CB SER A 2 -10.773 7.695 -4.603 1.00 0.00 C ATOM 14 OG SER A 2 -11.553 8.849 -4.915 1.00 0.00 O ATOM 0 H SER A 2 -9.179 8.067 -1.877 1.00 0.00 H new ATOM 0 HA SER A 2 -11.834 7.440 -2.765 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.746 7.846 -4.935 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.160 6.833 -5.146 1.00 0.00 H new ATOM 0 HG SER A 2 -11.858 9.272 -4.085 1.00 0.00 H new ATOM 20 N THR A 3 -10.907 5.128 -2.086 1.00 0.00 N ATOM 21 CA THR A 3 -10.343 3.835 -1.603 1.00 0.00 C ATOM 22 C THR A 3 -10.484 2.716 -2.673 1.00 0.00 C ATOM 23 O THR A 3 -11.590 2.278 -2.999 1.00 0.00 O ATOM 24 CB THR A 3 -10.986 3.468 -0.237 1.00 0.00 C ATOM 25 OG1 THR A 3 -10.867 4.549 0.686 1.00 0.00 O ATOM 26 CG2 THR A 3 -10.307 2.292 0.454 1.00 0.00 C ATOM 0 H THR A 3 -11.881 5.282 -1.826 1.00 0.00 H new ATOM 0 HA THR A 3 -9.270 3.943 -1.441 1.00 0.00 H new ATOM 0 HB THR A 3 -12.020 3.224 -0.480 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.280 4.298 1.539 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.806 2.089 1.402 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.368 1.410 -0.184 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.260 2.534 0.639 1.00 0.00 H new ATOM 34 N GLY A 4 -9.335 2.270 -3.197 1.00 0.00 N ATOM 35 CA GLY A 4 -9.275 1.256 -4.270 1.00 0.00 C ATOM 36 C GLY A 4 -8.923 -0.161 -3.774 1.00 0.00 C ATOM 37 O GLY A 4 -7.735 -0.375 -3.517 1.00 0.00 O ATOM 0 H GLY A 4 -8.419 2.599 -2.893 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.238 1.223 -4.779 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.535 1.566 -5.008 1.00 0.00 H new ATOM 41 N PRO A 5 -9.854 -1.147 -3.654 1.00 0.00 N ATOM 42 CA PRO A 5 -9.512 -2.526 -3.180 1.00 0.00 C ATOM 43 C PRO A 5 -8.861 -3.434 -4.258 1.00 0.00 C ATOM 44 O PRO A 5 -9.471 -3.742 -5.286 1.00 0.00 O ATOM 45 CB PRO A 5 -10.898 -3.059 -2.713 1.00 0.00 C ATOM 46 CG PRO A 5 -11.919 -2.334 -3.616 1.00 0.00 C ATOM 47 CD PRO A 5 -11.314 -0.932 -3.790 1.00 0.00 C ATOM 0 HA PRO A 5 -8.748 -2.519 -2.403 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.966 -4.141 -2.828 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.073 -2.838 -1.660 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.039 -2.841 -4.574 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.905 -2.291 -3.153 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.565 -0.508 -4.762 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.687 -0.241 -3.034 1.00 0.00 H new ATOM 55 N GLN A 6 -7.629 -3.888 -3.989 1.00 0.00 N ATOM 56 CA GLN A 6 -6.891 -4.805 -4.909 1.00 0.00 C ATOM 57 C GLN A 6 -7.159 -6.312 -4.535 1.00 0.00 C ATOM 58 O GLN A 6 -8.286 -6.678 -4.189 1.00 0.00 O ATOM 59 CB GLN A 6 -5.399 -4.380 -4.913 1.00 0.00 C ATOM 60 CG GLN A 6 -5.115 -2.944 -5.408 1.00 0.00 C ATOM 61 CD GLN A 6 -3.635 -2.569 -5.428 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.735 -3.305 -5.034 1.00 0.00 O ATOM 63 NE2 GLN A 6 -3.329 -1.383 -5.891 1.00 0.00 N ATOM 0 H GLN A 6 -7.111 -3.643 -3.145 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.250 -4.722 -5.935 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.009 -4.480 -3.900 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.843 -5.078 -5.539 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.520 -2.832 -6.414 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.648 -2.240 -4.769 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.065 -0.759 -6.222 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.355 -1.083 -5.920 1.00 0.00 H new ATOM 72 N THR A 7 -6.184 -7.227 -4.654 1.00 0.00 N ATOM 73 CA THR A 7 -6.316 -8.628 -4.135 1.00 0.00 C ATOM 74 C THR A 7 -4.902 -9.142 -3.710 1.00 0.00 C ATOM 75 O THR A 7 -4.309 -10.006 -4.361 1.00 0.00 O ATOM 76 CB THR A 7 -7.034 -9.522 -5.183 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.297 -8.958 -5.539 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.354 -10.923 -4.676 1.00 0.00 C ATOM 0 H THR A 7 -5.288 -7.036 -5.103 1.00 0.00 H new ATOM 0 HA THR A 7 -6.946 -8.663 -3.246 1.00 0.00 H new ATOM 0 HB THR A 7 -6.337 -9.578 -6.019 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.583 -8.331 -4.842 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.854 -11.489 -5.462 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.430 -11.429 -4.397 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.007 -10.855 -3.806 1.00 0.00 H new ATOM 86 N THR A 8 -4.341 -8.553 -2.637 1.00 0.00 N ATOM 87 CA THR A 8 -2.908 -8.748 -2.273 1.00 0.00 C ATOM 88 C THR A 8 -2.632 -8.390 -0.777 1.00 0.00 C ATOM 89 O THR A 8 -2.906 -7.275 -0.320 1.00 0.00 O ATOM 90 CB THR A 8 -1.956 -8.033 -3.282 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.599 -8.199 -2.883 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.187 -6.549 -3.531 1.00 0.00 C ATOM 0 H THR A 8 -4.850 -7.938 -2.002 1.00 0.00 H new ATOM 0 HA THR A 8 -2.682 -9.811 -2.360 1.00 0.00 H new ATOM 0 HB THR A 8 -2.192 -8.527 -4.224 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.012 -7.748 -3.525 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.456 -6.183 -4.252 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.192 -6.398 -3.925 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.079 -6.002 -2.595 1.00 0.00 H new ATOM 100 N CYS A 9 -2.058 -9.349 -0.029 1.00 0.00 N ATOM 101 CA CYS A 9 -1.644 -9.158 1.379 1.00 0.00 C ATOM 102 C CYS A 9 -0.357 -8.313 1.599 1.00 0.00 C ATOM 103 O CYS A 9 -0.444 -7.221 2.173 1.00 0.00 O ATOM 104 CB CYS A 9 -1.586 -10.552 2.047 1.00 0.00 C ATOM 105 SG CYS A 9 -3.231 -10.957 2.663 1.00 0.00 S ATOM 0 H CYS A 9 -1.866 -10.286 -0.384 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.395 -8.534 1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.254 -11.303 1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.865 -10.551 2.864 1.00 0.00 H new ATOM 110 N GLN A 10 0.818 -8.801 1.166 1.00 0.00 N ATOM 111 CA GLN A 10 2.111 -8.078 1.342 1.00 0.00 C ATOM 112 C GLN A 10 2.384 -7.008 0.241 1.00 0.00 C ATOM 113 O GLN A 10 3.303 -7.118 -0.576 1.00 0.00 O ATOM 114 CB GLN A 10 3.249 -9.107 1.557 1.00 0.00 C ATOM 115 CG GLN A 10 3.540 -10.108 0.421 1.00 0.00 C ATOM 116 CD GLN A 10 4.690 -11.054 0.742 1.00 0.00 C ATOM 117 OE1 GLN A 10 4.513 -12.107 1.344 1.00 0.00 O ATOM 118 NE2 GLN A 10 5.899 -10.727 0.355 1.00 0.00 N ATOM 0 H GLN A 10 0.910 -9.697 0.688 1.00 0.00 H new ATOM 0 HA GLN A 10 2.055 -7.469 2.244 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.166 -8.554 1.759 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.018 -9.679 2.456 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.642 -10.692 0.220 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.773 -9.557 -0.490 1.00 0.00 H new ATOM 0 HE21 GLN A 10 6.055 -9.853 -0.146 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.684 -11.347 0.555 1.00 0.00 H new ATOM 127 N ALA A 11 1.565 -5.947 0.241 1.00 0.00 N ATOM 128 CA ALA A 11 1.488 -5.005 -0.900 1.00 0.00 C ATOM 129 C ALA A 11 2.288 -3.700 -0.669 1.00 0.00 C ATOM 130 O ALA A 11 1.733 -2.620 -0.442 1.00 0.00 O ATOM 131 CB ALA A 11 -0.011 -4.792 -1.135 1.00 0.00 C ATOM 0 H ALA A 11 0.944 -5.714 1.016 1.00 0.00 H new ATOM 0 HA ALA A 11 1.965 -5.409 -1.793 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.155 -4.103 -1.968 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.482 -5.747 -1.368 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.464 -4.374 -0.236 1.00 0.00 H new ATOM 137 N ALA A 12 3.620 -3.809 -0.797 1.00 0.00 N ATOM 138 CA ALA A 12 4.542 -2.664 -0.604 1.00 0.00 C ATOM 139 C ALA A 12 4.420 -1.508 -1.637 1.00 0.00 C ATOM 140 O ALA A 12 4.419 -0.349 -1.230 1.00 0.00 O ATOM 141 CB ALA A 12 5.965 -3.237 -0.544 1.00 0.00 C ATOM 0 H ALA A 12 4.091 -4.682 -1.035 1.00 0.00 H new ATOM 0 HA ALA A 12 4.263 -2.169 0.326 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.678 -2.425 -0.402 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.041 -3.936 0.289 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.187 -3.757 -1.476 1.00 0.00 H new ATOM 147 N MET A 13 4.268 -1.810 -2.934 1.00 0.00 N ATOM 148 CA MET A 13 4.025 -0.786 -3.984 1.00 0.00 C ATOM 149 C MET A 13 2.636 -0.051 -3.884 1.00 0.00 C ATOM 150 O MET A 13 2.586 1.173 -4.024 1.00 0.00 O ATOM 151 CB MET A 13 4.176 -1.426 -5.389 1.00 0.00 C ATOM 152 CG MET A 13 5.551 -2.028 -5.713 1.00 0.00 C ATOM 153 SD MET A 13 5.810 -3.626 -4.920 1.00 0.00 S ATOM 154 CE MET A 13 4.927 -4.734 -6.034 1.00 0.00 C ATOM 0 H MET A 13 4.308 -2.764 -3.293 1.00 0.00 H new ATOM 0 HA MET A 13 4.779 -0.016 -3.819 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.426 -2.210 -5.491 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.949 -0.667 -6.138 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.649 -2.142 -6.793 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.331 -1.337 -5.393 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.004 -5.757 -5.666 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.878 -4.443 -6.081 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.365 -4.673 -7.030 1.00 0.00 H new ATOM 164 N CYS A 14 1.555 -0.799 -3.597 1.00 0.00 N ATOM 165 CA CYS A 14 0.234 -0.231 -3.218 1.00 0.00 C ATOM 166 C CYS A 14 0.254 0.745 -2.002 1.00 0.00 C ATOM 167 O CYS A 14 -0.213 1.879 -2.118 1.00 0.00 O ATOM 168 CB CYS A 14 -0.648 -1.467 -2.943 1.00 0.00 C ATOM 169 SG CYS A 14 -2.317 -1.033 -2.447 1.00 0.00 S ATOM 0 H CYS A 14 1.566 -1.819 -3.620 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.142 0.404 -4.020 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.689 -2.085 -3.840 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.187 -2.070 -2.161 1.00 0.00 H new ATOM 174 N GLU A 15 0.826 0.305 -0.874 1.00 0.00 N ATOM 175 CA GLU A 15 0.956 1.127 0.353 1.00 0.00 C ATOM 176 C GLU A 15 2.017 2.273 0.292 1.00 0.00 C ATOM 177 O GLU A 15 1.751 3.347 0.835 1.00 0.00 O ATOM 178 CB GLU A 15 1.196 0.167 1.552 1.00 0.00 C ATOM 179 CG GLU A 15 -0.047 -0.693 1.874 1.00 0.00 C ATOM 180 CD GLU A 15 0.111 -1.650 3.037 1.00 0.00 C ATOM 181 OE1 GLU A 15 -0.547 -1.579 4.070 1.00 0.00 O ATOM 182 OE2 GLU A 15 1.001 -2.646 2.775 1.00 0.00 O ATOM 0 H GLU A 15 1.215 -0.633 -0.778 1.00 0.00 H new ATOM 0 HA GLU A 15 0.022 1.676 0.472 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.039 -0.487 1.328 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.470 0.750 2.432 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.884 -0.027 2.084 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.311 -1.267 0.986 1.00 0.00 H new ATOM 190 N ALA A 16 3.162 2.096 -0.389 1.00 0.00 N ATOM 191 CA ALA A 16 4.122 3.200 -0.653 1.00 0.00 C ATOM 192 C ALA A 16 3.601 4.358 -1.557 1.00 0.00 C ATOM 193 O ALA A 16 3.829 5.518 -1.213 1.00 0.00 O ATOM 194 CB ALA A 16 5.403 2.581 -1.228 1.00 0.00 C ATOM 0 H ALA A 16 3.453 1.196 -0.772 1.00 0.00 H new ATOM 0 HA ALA A 16 4.300 3.695 0.302 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.128 3.369 -1.432 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.823 1.879 -0.508 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.169 2.054 -2.153 1.00 0.00 H new ATOM 200 N GLY A 17 2.867 4.065 -2.648 1.00 0.00 N ATOM 201 CA GLY A 17 2.066 5.093 -3.364 1.00 0.00 C ATOM 202 C GLY A 17 0.963 5.813 -2.556 1.00 0.00 C ATOM 203 O GLY A 17 0.858 7.040 -2.631 1.00 0.00 O ATOM 0 H GLY A 17 2.808 3.132 -3.056 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.751 5.848 -3.749 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.598 4.618 -4.226 1.00 0.00 H new ATOM 207 N CYS A 18 0.183 5.067 -1.761 1.00 0.00 N ATOM 208 CA CYS A 18 -0.738 5.643 -0.759 1.00 0.00 C ATOM 209 C CYS A 18 -0.109 6.555 0.340 1.00 0.00 C ATOM 210 O CYS A 18 -0.661 7.623 0.614 1.00 0.00 O ATOM 211 CB CYS A 18 -1.533 4.464 -0.163 1.00 0.00 C ATOM 212 SG CYS A 18 -3.248 4.663 -0.638 1.00 0.00 S ATOM 0 H CYS A 18 0.169 4.048 -1.791 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.378 6.358 -1.276 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.142 3.515 -0.531 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.437 4.449 0.923 1.00 0.00 H new ATOM 217 N LYS A 19 1.032 6.167 0.932 1.00 0.00 N ATOM 218 CA LYS A 19 1.820 7.047 1.833 1.00 0.00 C ATOM 219 C LYS A 19 2.603 8.212 1.151 1.00 0.00 C ATOM 220 O LYS A 19 2.729 9.270 1.771 1.00 0.00 O ATOM 221 CB LYS A 19 2.739 6.105 2.642 1.00 0.00 C ATOM 222 CG LYS A 19 3.471 6.719 3.849 1.00 0.00 C ATOM 223 CD LYS A 19 2.503 7.182 4.950 1.00 0.00 C ATOM 224 CE LYS A 19 3.238 7.680 6.196 1.00 0.00 C ATOM 225 NZ LYS A 19 2.255 8.087 7.219 1.00 0.00 N ATOM 0 H LYS A 19 1.439 5.240 0.805 1.00 0.00 H new ATOM 0 HA LYS A 19 1.129 7.603 2.467 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.139 5.268 2.998 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.487 5.695 1.964 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.163 5.985 4.263 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.069 7.567 3.515 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.869 7.979 4.562 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.846 6.357 5.224 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.883 6.894 6.589 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.881 8.522 5.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.755 8.425 8.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.657 8.850 6.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.659 7.273 7.471 1.00 0.00 H new ATOM 238 N GLY A 20 3.075 8.057 -0.100 1.00 0.00 N ATOM 239 CA GLY A 20 3.527 9.198 -0.940 1.00 0.00 C ATOM 240 C GLY A 20 2.515 10.337 -1.198 1.00 0.00 C ATOM 241 O GLY A 20 2.874 11.508 -1.067 1.00 0.00 O ATOM 0 H GLY A 20 3.156 7.150 -0.559 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.410 9.632 -0.471 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.841 8.802 -1.906 1.00 0.00 H new ATOM 245 N LEU A 21 1.255 10.001 -1.505 1.00 0.00 N ATOM 246 CA LEU A 21 0.111 10.937 -1.341 1.00 0.00 C ATOM 247 C LEU A 21 -0.194 11.368 0.149 1.00 0.00 C ATOM 248 O LEU A 21 -0.466 12.545 0.390 1.00 0.00 O ATOM 249 CB LEU A 21 -1.148 10.264 -1.952 1.00 0.00 C ATOM 250 CG LEU A 21 -1.146 10.056 -3.483 1.00 0.00 C ATOM 251 CD1 LEU A 21 -2.329 9.150 -3.868 1.00 0.00 C ATOM 252 CD2 LEU A 21 -1.247 11.374 -4.257 1.00 0.00 C ATOM 0 H LEU A 21 0.991 9.086 -1.871 1.00 0.00 H new ATOM 0 HA LEU A 21 0.385 11.859 -1.853 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.280 9.292 -1.476 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.018 10.867 -1.691 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.196 9.594 -3.751 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.335 8.998 -4.947 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.228 8.187 -3.367 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.263 9.622 -3.563 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.241 11.169 -5.327 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.173 11.883 -3.990 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.398 12.010 -4.005 1.00 0.00 H new ATOM 264 N GLY A 22 -0.151 10.424 1.099 1.00 0.00 N ATOM 265 CA GLY A 22 -0.285 10.700 2.547 1.00 0.00 C ATOM 266 C GLY A 22 -1.643 10.365 3.189 1.00 0.00 C ATOM 267 O GLY A 22 -2.139 11.165 3.983 1.00 0.00 O ATOM 0 H GLY A 22 -0.021 9.435 0.888 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.488 10.140 3.074 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.081 11.758 2.713 1.00 0.00 H new ATOM 271 N LYS A 23 -2.233 9.206 2.843 1.00 0.00 N ATOM 272 CA LYS A 23 -3.679 8.963 3.071 1.00 0.00 C ATOM 273 C LYS A 23 -3.921 7.797 4.089 1.00 0.00 C ATOM 274 O LYS A 23 -3.984 8.073 5.288 1.00 0.00 O ATOM 275 CB LYS A 23 -4.372 8.765 1.703 1.00 0.00 C ATOM 276 CG LYS A 23 -4.225 9.837 0.606 1.00 0.00 C ATOM 277 CD LYS A 23 -4.509 11.264 1.066 1.00 0.00 C ATOM 278 CE LYS A 23 -4.768 12.272 -0.062 1.00 0.00 C ATOM 279 NZ LYS A 23 -6.081 12.080 -0.717 1.00 0.00 N ATOM 0 H LYS A 23 -1.740 8.426 2.408 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.135 9.831 3.547 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.010 7.824 1.288 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.438 8.640 1.894 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.211 9.793 0.208 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.900 9.593 -0.214 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.376 11.251 1.726 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.663 11.614 1.658 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.714 13.283 0.342 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.979 12.184 -0.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.376 12.968 -1.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.004 11.333 -1.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.787 11.804 -0.005 1.00 0.00 H new ATOM 292 N SER A 24 -4.078 6.531 3.649 1.00 0.00 N ATOM 293 CA SER A 24 -4.237 5.366 4.556 1.00 0.00 C ATOM 294 C SER A 24 -3.852 4.051 3.810 1.00 0.00 C ATOM 295 O SER A 24 -4.225 3.829 2.650 1.00 0.00 O ATOM 296 CB SER A 24 -5.658 5.273 5.166 1.00 0.00 C ATOM 297 OG SER A 24 -6.679 5.027 4.203 1.00 0.00 O ATOM 0 H SER A 24 -4.099 6.284 2.660 1.00 0.00 H new ATOM 0 HA SER A 24 -3.557 5.509 5.396 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.673 4.477 5.910 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.881 6.203 5.689 1.00 0.00 H new ATOM 0 HG SER A 24 -7.548 4.978 4.653 1.00 0.00 H new ATOM 303 N MET A 25 -3.085 3.201 4.497 1.00 0.00 N ATOM 304 CA MET A 25 -2.447 2.007 3.897 1.00 0.00 C ATOM 305 C MET A 25 -3.064 0.718 4.528 1.00 0.00 C ATOM 306 O MET A 25 -2.760 0.366 5.673 1.00 0.00 O ATOM 307 CB MET A 25 -0.938 2.059 4.248 1.00 0.00 C ATOM 308 CG MET A 25 -0.114 3.181 3.621 1.00 0.00 C ATOM 309 SD MET A 25 1.628 2.956 4.053 1.00 0.00 S ATOM 310 CE MET A 25 1.657 3.418 5.797 1.00 0.00 C ATOM 0 H MET A 25 -2.883 3.314 5.490 1.00 0.00 H new ATOM 0 HA MET A 25 -2.601 1.992 2.818 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.846 2.137 5.331 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.491 1.108 3.957 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.236 3.176 2.538 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.467 4.149 3.976 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.679 3.650 6.095 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.026 4.293 5.952 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.283 2.590 6.399 1.00 0.00 H new ATOM 320 N GLU A 26 -3.945 0.039 3.785 1.00 0.00 N ATOM 321 CA GLU A 26 -4.793 -1.031 4.371 1.00 0.00 C ATOM 322 C GLU A 26 -4.663 -2.366 3.563 1.00 0.00 C ATOM 323 O GLU A 26 -5.603 -2.786 2.878 1.00 0.00 O ATOM 324 CB GLU A 26 -6.257 -0.524 4.446 1.00 0.00 C ATOM 325 CG GLU A 26 -6.563 0.780 5.203 1.00 0.00 C ATOM 326 CD GLU A 26 -6.101 0.899 6.640 1.00 0.00 C ATOM 327 OE1 GLU A 26 -5.319 1.759 7.035 1.00 0.00 O ATOM 328 OE2 GLU A 26 -6.668 -0.033 7.455 1.00 0.00 O ATOM 0 H GLU A 26 -4.096 0.200 2.789 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.453 -1.259 5.381 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.614 -0.401 3.424 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.855 -1.314 4.900 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.120 1.603 4.642 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -7.643 0.929 5.187 1.00 0.00 H new ATOM 336 N SER A 27 -3.498 -3.044 3.665 1.00 0.00 N ATOM 337 CA SER A 27 -3.282 -4.366 3.015 1.00 0.00 C ATOM 338 C SER A 27 -3.490 -5.597 3.930 1.00 0.00 C ATOM 339 O SER A 27 -3.340 -5.543 5.153 1.00 0.00 O ATOM 340 CB SER A 27 -1.954 -4.415 2.221 1.00 0.00 C ATOM 341 OG SER A 27 -0.818 -4.796 3.001 1.00 0.00 O ATOM 0 H SER A 27 -2.692 -2.703 4.189 1.00 0.00 H new ATOM 0 HA SER A 27 -4.094 -4.452 2.293 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.064 -5.116 1.394 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.768 -3.434 1.785 1.00 0.00 H new ATOM 0 HG SER A 27 -0.633 -5.749 2.866 1.00 0.00 H new ATOM 347 N CYS A 28 -3.888 -6.712 3.291 1.00 0.00 N ATOM 348 CA CYS A 28 -4.344 -7.955 3.974 1.00 0.00 C ATOM 349 C CYS A 28 -5.648 -7.896 4.837 1.00 0.00 C ATOM 350 O CYS A 28 -5.987 -8.869 5.512 1.00 0.00 O ATOM 351 CB CYS A 28 -3.153 -8.631 4.667 1.00 0.00 C ATOM 352 SG CYS A 28 -3.293 -10.422 4.593 1.00 0.00 S ATOM 0 H CYS A 28 -3.905 -6.785 2.274 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.711 -8.592 3.170 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.224 -8.316 4.191 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.103 -8.310 5.707 1.00 0.00 H new ATOM 357 N GLN A 29 -6.412 -6.801 4.726 1.00 0.00 N ATOM 358 CA GLN A 29 -7.679 -6.577 5.475 1.00 0.00 C ATOM 359 C GLN A 29 -8.844 -7.555 5.129 1.00 0.00 C ATOM 360 O GLN A 29 -9.546 -8.012 6.032 1.00 0.00 O ATOM 361 CB GLN A 29 -8.007 -5.077 5.264 1.00 0.00 C ATOM 362 CG GLN A 29 -9.123 -4.524 6.175 1.00 0.00 C ATOM 363 CD GLN A 29 -9.164 -2.999 6.187 1.00 0.00 C ATOM 364 OE1 GLN A 29 -9.596 -2.344 5.244 1.00 0.00 O ATOM 365 NE2 GLN A 29 -8.695 -2.376 7.241 1.00 0.00 N ATOM 0 H GLN A 29 -6.173 -6.027 4.106 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.547 -6.811 6.531 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.101 -4.495 5.429 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.298 -4.926 4.224 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.086 -4.908 5.838 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -8.972 -4.888 7.191 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -8.333 -2.911 8.031 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.692 -1.356 7.271 1.00 0.00 H new ATOM 374 N GLY A 30 -8.983 -7.918 3.846 1.00 0.00 N ATOM 375 CA GLY A 30 -9.597 -9.211 3.462 1.00 0.00 C ATOM 376 C GLY A 30 -8.903 -9.799 2.225 1.00 0.00 C ATOM 377 O GLY A 30 -9.485 -9.778 1.139 1.00 0.00 O ATOM 0 H GLY A 30 -8.683 -7.344 3.057 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.526 -9.913 4.293 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.658 -9.068 3.256 1.00 0.00 H new ATOM 381 N ASP A 31 -7.631 -10.229 2.371 1.00 0.00 N ATOM 382 CA ASP A 31 -6.728 -10.568 1.217 1.00 0.00 C ATOM 383 C ASP A 31 -6.720 -9.509 0.048 1.00 0.00 C ATOM 384 O ASP A 31 -7.027 -9.819 -1.103 1.00 0.00 O ATOM 385 CB ASP A 31 -6.979 -12.010 0.717 1.00 0.00 C ATOM 386 CG ASP A 31 -6.634 -13.105 1.712 1.00 0.00 C ATOM 387 OD1 ASP A 31 -7.467 -13.748 2.341 1.00 0.00 O ATOM 388 OD2 ASP A 31 -5.290 -13.296 1.827 1.00 0.00 O ATOM 0 H ASP A 31 -7.190 -10.355 3.282 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.714 -10.520 1.615 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.030 -12.106 0.444 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.398 -12.170 -0.191 1.00 0.00 H new ATOM 394 N THR A 32 -6.462 -8.243 0.397 1.00 0.00 N ATOM 395 CA THR A 32 -6.943 -7.067 -0.380 1.00 0.00 C ATOM 396 C THR A 32 -6.092 -5.846 0.084 1.00 0.00 C ATOM 397 O THR A 32 -6.000 -5.573 1.286 1.00 0.00 O ATOM 398 CB THR A 32 -8.468 -6.809 -0.130 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.258 -7.889 -0.616 1.00 0.00 O ATOM 400 CG2 THR A 32 -9.032 -5.584 -0.842 1.00 0.00 C ATOM 0 H THR A 32 -5.916 -7.993 1.222 1.00 0.00 H new ATOM 0 HA THR A 32 -6.829 -7.240 -1.450 1.00 0.00 H new ATOM 0 HB THR A 32 -8.522 -6.675 0.950 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.401 -8.539 0.103 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.093 -5.485 -0.611 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.503 -4.692 -0.506 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.904 -5.698 -1.918 1.00 0.00 H new ATOM 408 N CYS A 33 -5.529 -5.099 -0.877 1.00 0.00 N ATOM 409 CA CYS A 33 -4.920 -3.780 -0.592 1.00 0.00 C ATOM 410 C CYS A 33 -5.911 -2.647 -0.919 1.00 0.00 C ATOM 411 O CYS A 33 -6.096 -2.270 -2.078 1.00 0.00 O ATOM 412 CB CYS A 33 -3.569 -3.659 -1.306 1.00 0.00 C ATOM 413 SG CYS A 33 -2.787 -2.105 -0.820 1.00 0.00 S ATOM 0 H CYS A 33 -5.480 -5.379 -1.856 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.708 -3.686 0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.928 -4.501 -1.045 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.710 -3.688 -2.386 1.00 0.00 H new ATOM 418 N LYS A 34 -6.535 -2.114 0.135 1.00 0.00 N ATOM 419 CA LYS A 34 -7.344 -0.877 0.056 1.00 0.00 C ATOM 420 C LYS A 34 -6.420 0.368 0.189 1.00 0.00 C ATOM 421 O LYS A 34 -6.096 0.823 1.291 1.00 0.00 O ATOM 422 CB LYS A 34 -8.438 -0.917 1.156 1.00 0.00 C ATOM 423 CG LYS A 34 -9.692 -1.688 0.713 1.00 0.00 C ATOM 424 CD LYS A 34 -10.671 -2.054 1.832 1.00 0.00 C ATOM 425 CE LYS A 34 -11.455 -0.907 2.478 1.00 0.00 C ATOM 426 NZ LYS A 34 -10.680 -0.232 3.538 1.00 0.00 N ATOM 0 H LYS A 34 -6.499 -2.521 1.070 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.841 -0.807 -0.912 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -8.029 -1.381 2.054 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.718 0.102 1.423 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.222 -1.090 -0.028 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.376 -2.605 0.216 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -11.388 -2.771 1.432 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -10.112 -2.565 2.616 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -11.731 -0.181 1.713 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -12.383 -1.295 2.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -11.322 0.328 4.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -10.198 -0.944 4.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -9.974 0.397 3.105 1.00 0.00 H new ATOM 439 N CYS A 35 -6.008 0.912 -0.962 1.00 0.00 N ATOM 440 CA CYS A 35 -5.283 2.196 -1.010 1.00 0.00 C ATOM 441 C CYS A 35 -6.283 3.375 -1.130 1.00 0.00 C ATOM 442 O CYS A 35 -6.957 3.535 -2.153 1.00 0.00 O ATOM 443 CB CYS A 35 -4.303 2.172 -2.200 1.00 0.00 C ATOM 444 SG CYS A 35 -3.558 3.803 -2.420 1.00 0.00 S ATOM 0 H CYS A 35 -6.162 0.486 -1.876 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.718 2.338 -0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.525 1.428 -2.026 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.828 1.878 -3.109 1.00 0.00 H new ATOM 449 N LYS A 36 -6.324 4.234 -0.106 1.00 0.00 N ATOM 450 CA LYS A 36 -6.983 5.559 -0.211 1.00 0.00 C ATOM 451 C LYS A 36 -6.136 6.535 -1.076 1.00 0.00 C ATOM 452 O LYS A 36 -5.036 6.927 -0.687 1.00 0.00 O ATOM 453 CB LYS A 36 -7.226 6.021 1.241 1.00 0.00 C ATOM 454 CG LYS A 36 -8.024 7.326 1.349 1.00 0.00 C ATOM 455 CD LYS A 36 -8.195 7.792 2.805 1.00 0.00 C ATOM 456 CE LYS A 36 -8.879 9.166 2.918 1.00 0.00 C ATOM 457 NZ LYS A 36 -7.984 10.271 2.512 1.00 0.00 N ATOM 0 H LYS A 36 -5.912 4.044 0.808 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.938 5.520 -0.734 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.757 5.235 1.778 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.264 6.152 1.737 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.519 8.105 0.778 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -9.006 7.186 0.898 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.782 7.054 3.351 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.217 7.838 3.284 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.773 9.177 2.295 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.205 9.324 3.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.487 11.177 2.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.142 10.278 3.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -7.693 10.136 1.523 1.00 0.00 H new ATOM 470 N ALA A 37 -6.643 6.882 -2.263 1.00 0.00 N ATOM 471 CA ALA A 37 -5.916 7.736 -3.222 1.00 0.00 C ATOM 472 C ALA A 37 -6.733 9.002 -3.482 1.00 0.00 C ATOM 473 O ALA A 37 -6.530 10.062 -2.890 1.00 0.00 O ATOM 474 CB ALA A 37 -5.680 6.908 -4.486 1.00 0.00 C ATOM 0 H ALA A 37 -7.562 6.584 -2.590 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.949 8.060 -2.838 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.143 7.509 -5.220 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.090 6.026 -4.238 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.639 6.598 -4.902 1.00 0.00 H new TER 480 ALA A 37