USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 277 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 2 THR OG1 : rot 14:sc= 0.461 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.00078) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -122:sc= 1.12 USER MOD Single : A 16 TYR OH : rot 180:sc=-0.00135 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 150:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.13 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -120:sc= -0.0221 USER MOD Single : A 39 THR OG1 : rot 39:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 8 N THR A 2 2.260 1.326 -3.283 1.00 45.05 N ATOM 9 CA THR A 2 2.138 2.478 -4.167 1.00 64.44 C ATOM 10 C THR A 2 1.254 2.158 -5.367 1.00 32.03 C ATOM 11 O THR A 2 0.940 0.997 -5.627 1.00 41.33 O ATOM 12 CB THR A 2 3.516 2.948 -4.672 1.00 25.03 C ATOM 13 OG1 THR A 2 4.522 2.652 -3.695 1.00 52.33 O ATOM 14 CG2 THR A 2 3.506 4.441 -4.961 1.00 64.50 C ATOM 0 HA THR A 2 1.681 3.277 -3.583 1.00 64.44 H new ATOM 0 HB THR A 2 3.741 2.417 -5.597 1.00 25.03 H new ATOM 0 HG1 THR A 2 4.160 2.029 -3.031 1.00 52.33 H new ATOM 0 HG21 THR A 2 4.489 4.749 -5.316 1.00 64.50 H new ATOM 0 HG22 THR A 2 2.760 4.659 -5.725 1.00 64.50 H new ATOM 0 HG23 THR A 2 3.262 4.986 -4.049 1.00 64.50 H new ATOM 22 N ALA A 3 0.855 3.196 -6.096 1.00 34.53 N ATOM 23 CA ALA A 3 0.008 3.025 -7.269 1.00 71.03 C ATOM 24 C ALA A 3 0.845 2.924 -8.540 1.00 63.23 C ATOM 25 O ALA A 3 1.638 3.814 -8.846 1.00 32.01 O ATOM 26 CB ALA A 3 -0.983 4.175 -7.378 1.00 60.00 C ATOM 0 H ALA A 3 1.105 4.164 -5.894 1.00 34.53 H new ATOM 0 HA ALA A 3 -0.545 2.093 -7.154 1.00 71.03 H new ATOM 0 HB1 ALA A 3 -1.609 4.034 -8.259 1.00 60.00 H new ATOM 0 HB2 ALA A 3 -1.611 4.200 -6.487 1.00 60.00 H new ATOM 0 HB3 ALA A 3 -0.440 5.116 -7.466 1.00 60.00 H new ATOM 32 N CYS A 4 0.664 1.832 -9.276 1.00 11.52 N ATOM 33 CA CYS A 4 1.403 1.613 -10.514 1.00 3.22 C ATOM 34 C CYS A 4 0.450 1.410 -11.687 1.00 73.44 C ATOM 35 O CYS A 4 -0.758 1.269 -11.502 1.00 74.14 O ATOM 36 CB CYS A 4 2.324 0.399 -10.374 1.00 42.20 C ATOM 37 SG CYS A 4 1.520 -1.065 -9.648 1.00 32.44 S ATOM 0 H CYS A 4 0.012 1.085 -9.036 1.00 11.52 H new ATOM 0 HA CYS A 4 2.008 2.499 -10.709 1.00 3.22 H new ATOM 0 HB2 CYS A 4 2.713 0.136 -11.358 1.00 42.20 H new ATOM 0 HB3 CYS A 4 3.179 0.674 -9.756 1.00 42.20 H new ATOM 42 N SER A 5 1.003 1.395 -12.897 1.00 11.22 N ATOM 43 CA SER A 5 0.203 1.213 -14.101 1.00 62.33 C ATOM 44 C SER A 5 0.854 0.199 -15.038 1.00 70.22 C ATOM 45 O SER A 5 2.078 0.146 -15.160 1.00 22.31 O ATOM 46 CB SER A 5 0.020 2.548 -14.825 1.00 13.44 C ATOM 47 OG SER A 5 0.531 3.620 -14.053 1.00 1.13 O ATOM 0 H SER A 5 2.002 1.507 -13.068 1.00 11.22 H new ATOM 0 HA SER A 5 -0.774 0.832 -13.803 1.00 62.33 H new ATOM 0 HB2 SER A 5 0.528 2.515 -15.789 1.00 13.44 H new ATOM 0 HB3 SER A 5 -1.038 2.713 -15.028 1.00 13.44 H new ATOM 0 HG SER A 5 0.404 4.462 -14.538 1.00 1.13 H new ATOM 53 N CYS A 6 0.026 -0.604 -15.698 1.00 3.13 N ATOM 54 CA CYS A 6 0.519 -1.617 -16.624 1.00 1.13 C ATOM 55 C CYS A 6 0.214 -1.228 -18.068 1.00 22.34 C ATOM 56 O CYS A 6 0.139 -2.084 -18.948 1.00 52.24 O ATOM 57 CB CYS A 6 -0.109 -2.976 -16.306 1.00 50.12 C ATOM 58 SG CYS A 6 0.798 -3.939 -15.054 1.00 34.21 S ATOM 0 H CYS A 6 -0.990 -0.573 -15.609 1.00 3.13 H new ATOM 0 HA CYS A 6 1.600 -1.687 -16.506 1.00 1.13 H new ATOM 0 HB2 CYS A 6 -1.131 -2.820 -15.959 1.00 50.12 H new ATOM 0 HB3 CYS A 6 -0.170 -3.560 -17.224 1.00 50.12 H new ATOM 63 N GLY A 7 0.041 0.069 -18.301 1.00 3.12 N ATOM 64 CA GLY A 7 -0.253 0.549 -19.639 1.00 22.22 C ATOM 65 C GLY A 7 -1.505 1.400 -19.687 1.00 75.33 C ATOM 66 O GLY A 7 -1.437 2.603 -19.936 1.00 53.41 O ATOM 0 H GLY A 7 0.099 0.796 -17.588 1.00 3.12 H new ATOM 0 HA2 GLY A 7 0.592 1.131 -20.007 1.00 22.22 H new ATOM 0 HA3 GLY A 7 -0.370 -0.302 -20.310 1.00 22.22 H new ATOM 70 N ASN A 8 -2.654 0.774 -19.451 1.00 52.15 N ATOM 71 CA ASN A 8 -3.929 1.482 -19.472 1.00 22.12 C ATOM 72 C ASN A 8 -4.803 1.064 -18.292 1.00 64.00 C ATOM 73 O ASN A 8 -6.030 1.135 -18.359 1.00 64.23 O ATOM 74 CB ASN A 8 -4.665 1.213 -20.786 1.00 53.31 C ATOM 75 CG ASN A 8 -4.555 -0.234 -21.225 1.00 24.32 C ATOM 76 OD1 ASN A 8 -3.646 -0.602 -21.968 1.00 45.44 O ATOM 77 ND2 ASN A 8 -5.483 -1.064 -20.764 1.00 73.44 N ATOM 0 H ASN A 8 -2.728 -0.222 -19.243 1.00 52.15 H new ATOM 0 HA ASN A 8 -3.724 2.549 -19.390 1.00 22.12 H new ATOM 0 HB2 ASN A 8 -5.717 1.476 -20.671 1.00 53.31 H new ATOM 0 HB3 ASN A 8 -4.259 1.858 -21.565 1.00 53.31 H new ATOM 0 HD21 ASN A 8 -5.460 -2.050 -21.024 1.00 73.44 H new ATOM 0 HD22 ASN A 8 -6.219 -0.716 -20.150 1.00 73.44 H new ATOM 84 N SER A 9 -4.160 0.629 -17.213 1.00 13.23 N ATOM 85 CA SER A 9 -4.878 0.197 -16.019 1.00 11.42 C ATOM 86 C SER A 9 -4.050 0.454 -14.764 1.00 45.04 C ATOM 87 O SER A 9 -2.827 0.585 -14.829 1.00 64.04 O ATOM 88 CB SER A 9 -5.228 -1.289 -16.119 1.00 23.12 C ATOM 89 OG SER A 9 -6.216 -1.644 -15.168 1.00 73.53 O ATOM 0 H SER A 9 -3.144 0.566 -17.141 1.00 13.23 H new ATOM 0 HA SER A 9 -5.799 0.776 -15.949 1.00 11.42 H new ATOM 0 HB2 SER A 9 -5.587 -1.515 -17.123 1.00 23.12 H new ATOM 0 HB3 SER A 9 -4.332 -1.889 -15.959 1.00 23.12 H new ATOM 0 HG SER A 9 -6.424 -2.598 -15.253 1.00 73.53 H new ATOM 95 N LYS A 10 -4.724 0.524 -13.621 1.00 43.21 N ATOM 96 CA LYS A 10 -4.052 0.763 -12.350 1.00 31.32 C ATOM 97 C LYS A 10 -3.787 -0.549 -11.619 1.00 3.14 C ATOM 98 O LYS A 10 -4.575 -1.490 -11.707 1.00 2.21 O ATOM 99 CB LYS A 10 -4.896 1.688 -11.470 1.00 42.31 C ATOM 100 CG LYS A 10 -4.815 3.151 -11.871 1.00 63.22 C ATOM 101 CD LYS A 10 -3.401 3.689 -11.732 1.00 13.23 C ATOM 102 CE LYS A 10 -3.376 5.209 -11.793 1.00 5.21 C ATOM 103 NZ LYS A 10 -3.259 5.817 -10.439 1.00 14.32 N ATOM 0 H LYS A 10 -5.736 0.418 -13.549 1.00 43.21 H new ATOM 0 HA LYS A 10 -3.095 1.242 -12.558 1.00 31.32 H new ATOM 0 HB2 LYS A 10 -5.936 1.366 -11.512 1.00 42.31 H new ATOM 0 HB3 LYS A 10 -4.572 1.585 -10.434 1.00 42.31 H new ATOM 0 HG2 LYS A 10 -5.149 3.266 -12.902 1.00 63.22 H new ATOM 0 HG3 LYS A 10 -5.491 3.738 -11.249 1.00 63.22 H new ATOM 0 HD2 LYS A 10 -2.974 3.354 -10.786 1.00 13.23 H new ATOM 0 HD3 LYS A 10 -2.775 3.281 -12.526 1.00 13.23 H new ATOM 0 HE2 LYS A 10 -2.539 5.534 -12.410 1.00 5.21 H new ATOM 0 HE3 LYS A 10 -4.285 5.568 -12.275 1.00 5.21 H new ATOM 0 HZ1 LYS A 10 -3.245 6.853 -10.524 1.00 14.32 H new ATOM 0 HZ2 LYS A 10 -4.071 5.528 -9.857 1.00 14.32 H new ATOM 0 HZ3 LYS A 10 -2.379 5.495 -9.989 1.00 14.32 H new ATOM 117 N GLY A 11 -2.673 -0.605 -10.895 1.00 54.14 N ATOM 118 CA GLY A 11 -2.326 -1.805 -10.158 1.00 71.52 C ATOM 119 C GLY A 11 -1.648 -1.500 -8.838 1.00 4.20 C ATOM 120 O GLY A 11 -1.391 -0.339 -8.519 1.00 21.15 O ATOM 0 H GLY A 11 -2.005 0.160 -10.806 1.00 54.14 H new ATOM 0 HA2 GLY A 11 -3.229 -2.387 -9.973 1.00 71.52 H new ATOM 0 HA3 GLY A 11 -1.667 -2.424 -10.767 1.00 71.52 H new ATOM 124 N ILE A 12 -1.358 -2.543 -8.067 1.00 75.41 N ATOM 125 CA ILE A 12 -0.708 -2.380 -6.774 1.00 1.13 C ATOM 126 C ILE A 12 0.779 -2.708 -6.862 1.00 5.32 C ATOM 127 O ILE A 12 1.162 -3.791 -7.304 1.00 31.13 O ATOM 128 CB ILE A 12 -1.356 -3.274 -5.700 1.00 12.20 C ATOM 129 CG1 ILE A 12 -2.842 -2.939 -5.556 1.00 4.10 C ATOM 130 CG2 ILE A 12 -0.639 -3.107 -4.369 1.00 24.15 C ATOM 131 CD1 ILE A 12 -3.104 -1.490 -5.209 1.00 52.44 C ATOM 0 H ILE A 12 -1.564 -3.510 -8.317 1.00 75.41 H new ATOM 0 HA ILE A 12 -0.832 -1.335 -6.488 1.00 1.13 H new ATOM 0 HB ILE A 12 -1.265 -4.315 -6.011 1.00 12.20 H new ATOM 0 HG12 ILE A 12 -3.352 -3.179 -6.489 1.00 4.10 H new ATOM 0 HG13 ILE A 12 -3.276 -3.573 -4.783 1.00 4.10 H new ATOM 0 HG21 ILE A 12 -1.108 -3.745 -3.620 1.00 24.15 H new ATOM 0 HG22 ILE A 12 0.408 -3.389 -4.482 1.00 24.15 H new ATOM 0 HG23 ILE A 12 -0.702 -2.067 -4.050 1.00 24.15 H new ATOM 0 HD11 ILE A 12 -4.178 -1.325 -5.123 1.00 52.44 H new ATOM 0 HD12 ILE A 12 -2.623 -1.250 -4.261 1.00 52.44 H new ATOM 0 HD13 ILE A 12 -2.700 -0.849 -5.993 1.00 52.44 H new ATOM 143 N TYR A 13 1.613 -1.765 -6.435 1.00 63.44 N ATOM 144 CA TYR A 13 3.058 -1.953 -6.466 1.00 25.23 C ATOM 145 C TYR A 13 3.544 -2.655 -5.201 1.00 52.21 C ATOM 146 O TYR A 13 3.458 -2.106 -4.102 1.00 63.21 O ATOM 147 CB TYR A 13 3.765 -0.605 -6.618 1.00 44.21 C ATOM 148 CG TYR A 13 5.252 -0.668 -6.350 1.00 62.15 C ATOM 149 CD1 TYR A 13 6.017 -1.733 -6.811 1.00 74.11 C ATOM 150 CD2 TYR A 13 5.894 0.338 -5.636 1.00 73.44 C ATOM 151 CE1 TYR A 13 7.375 -1.796 -6.569 1.00 4.43 C ATOM 152 CE2 TYR A 13 7.251 0.284 -5.391 1.00 5.10 C ATOM 153 CZ TYR A 13 7.988 -0.784 -5.859 1.00 12.04 C ATOM 154 OH TYR A 13 9.342 -0.841 -5.614 1.00 73.42 O ATOM 0 H TYR A 13 1.313 -0.864 -6.064 1.00 63.44 H new ATOM 0 HA TYR A 13 3.299 -2.581 -7.323 1.00 25.23 H new ATOM 0 HB2 TYR A 13 3.602 -0.231 -7.629 1.00 44.21 H new ATOM 0 HB3 TYR A 13 3.311 0.113 -5.935 1.00 44.21 H new ATOM 0 HD1 TYR A 13 5.541 -2.526 -7.369 1.00 74.11 H new ATOM 0 HD2 TYR A 13 5.321 1.176 -5.267 1.00 73.44 H new ATOM 0 HE1 TYR A 13 7.954 -2.632 -6.933 1.00 4.43 H new ATOM 0 HE2 TYR A 13 7.734 1.074 -4.835 1.00 5.10 H new ATOM 0 HH TYR A 13 9.501 -0.818 -4.647 1.00 73.42 H new ATOM 164 N TRP A 14 4.053 -3.870 -5.366 1.00 0.42 N ATOM 165 CA TRP A 14 4.554 -4.647 -4.238 1.00 74.51 C ATOM 166 C TRP A 14 6.078 -4.630 -4.198 1.00 35.14 C ATOM 167 O TRP A 14 6.739 -5.037 -5.152 1.00 52.04 O ATOM 168 CB TRP A 14 4.051 -6.090 -4.323 1.00 71.04 C ATOM 169 CG TRP A 14 2.556 -6.198 -4.328 1.00 20.33 C ATOM 170 CD1 TRP A 14 1.729 -6.082 -5.409 1.00 10.33 C ATOM 171 CD2 TRP A 14 1.711 -6.443 -3.198 1.00 61.31 C ATOM 172 NE1 TRP A 14 0.421 -6.239 -5.019 1.00 33.23 N ATOM 173 CE2 TRP A 14 0.384 -6.463 -3.667 1.00 74.24 C ATOM 174 CE3 TRP A 14 1.947 -6.649 -1.837 1.00 30.14 C ATOM 175 CZ2 TRP A 14 -0.702 -6.680 -2.822 1.00 50.21 C ATOM 176 CZ3 TRP A 14 0.869 -6.864 -0.998 1.00 43.33 C ATOM 177 CH2 TRP A 14 -0.441 -6.879 -1.494 1.00 12.44 C ATOM 0 H TRP A 14 4.130 -4.338 -6.269 1.00 0.42 H new ATOM 0 HA TRP A 14 4.180 -4.191 -3.321 1.00 74.51 H new ATOM 0 HB2 TRP A 14 4.445 -6.552 -5.229 1.00 71.04 H new ATOM 0 HB3 TRP A 14 4.446 -6.655 -3.479 1.00 71.04 H new ATOM 0 HD1 TRP A 14 2.055 -5.894 -6.421 1.00 10.33 H new ATOM 0 HE1 TRP A 14 -0.391 -6.196 -5.635 1.00 33.23 H new ATOM 0 HE3 TRP A 14 2.954 -6.641 -1.447 1.00 30.14 H new ATOM 0 HZ2 TRP A 14 -1.713 -6.691 -3.201 1.00 50.21 H new ATOM 0 HZ3 TRP A 14 1.040 -7.023 0.057 1.00 43.33 H new ATOM 0 HH2 TRP A 14 -1.262 -7.051 -0.814 1.00 12.44 H new ATOM 188 N PHE A 15 6.630 -4.155 -3.086 1.00 0.12 N ATOM 189 CA PHE A 15 8.077 -4.083 -2.922 1.00 32.45 C ATOM 190 C PHE A 15 8.684 -5.480 -2.828 1.00 11.32 C ATOM 191 O PHE A 15 8.428 -6.217 -1.875 1.00 14.51 O ATOM 192 CB PHE A 15 8.430 -3.276 -1.670 1.00 71.24 C ATOM 193 CG PHE A 15 8.408 -1.791 -1.889 1.00 12.53 C ATOM 194 CD1 PHE A 15 9.384 -1.175 -2.656 1.00 0.13 C ATOM 195 CD2 PHE A 15 7.411 -1.009 -1.328 1.00 14.51 C ATOM 196 CE1 PHE A 15 9.366 0.192 -2.858 1.00 21.22 C ATOM 197 CE2 PHE A 15 7.388 0.359 -1.527 1.00 14.10 C ATOM 198 CZ PHE A 15 8.366 0.960 -2.294 1.00 32.21 C ATOM 0 H PHE A 15 6.097 -3.814 -2.286 1.00 0.12 H new ATOM 0 HA PHE A 15 8.492 -3.584 -3.797 1.00 32.45 H new ATOM 0 HB2 PHE A 15 7.728 -3.528 -0.875 1.00 71.24 H new ATOM 0 HB3 PHE A 15 9.421 -3.570 -1.326 1.00 71.24 H new ATOM 0 HD1 PHE A 15 10.168 -1.770 -3.101 1.00 0.13 H new ATOM 0 HD2 PHE A 15 6.643 -1.474 -0.728 1.00 14.51 H new ATOM 0 HE1 PHE A 15 10.134 0.660 -3.457 1.00 21.22 H new ATOM 0 HE2 PHE A 15 6.606 0.957 -1.083 1.00 14.10 H new ATOM 0 HZ PHE A 15 8.349 2.028 -2.453 1.00 32.21 H new ATOM 208 N TYR A 16 9.488 -5.837 -3.822 1.00 42.44 N ATOM 209 CA TYR A 16 10.129 -7.146 -3.855 1.00 24.12 C ATOM 210 C TYR A 16 9.101 -8.261 -3.681 1.00 42.31 C ATOM 211 O TYR A 16 9.103 -8.970 -2.675 1.00 72.20 O ATOM 212 CB TYR A 16 11.193 -7.243 -2.761 1.00 24.54 C ATOM 213 CG TYR A 16 12.342 -6.278 -2.945 1.00 13.20 C ATOM 214 CD1 TYR A 16 12.211 -4.938 -2.602 1.00 63.41 C ATOM 215 CD2 TYR A 16 13.558 -6.706 -3.464 1.00 54.51 C ATOM 216 CE1 TYR A 16 13.258 -4.052 -2.770 1.00 53.35 C ATOM 217 CE2 TYR A 16 14.611 -5.828 -3.634 1.00 40.14 C ATOM 218 CZ TYR A 16 14.456 -4.501 -3.286 1.00 35.54 C ATOM 219 OH TYR A 16 15.502 -3.624 -3.455 1.00 10.21 O ATOM 0 H TYR A 16 9.712 -5.238 -4.617 1.00 42.44 H new ATOM 0 HA TYR A 16 10.606 -7.265 -4.828 1.00 24.12 H new ATOM 0 HB2 TYR A 16 10.725 -7.058 -1.794 1.00 24.54 H new ATOM 0 HB3 TYR A 16 11.584 -8.260 -2.736 1.00 24.54 H new ATOM 0 HD1 TYR A 16 11.275 -4.583 -2.197 1.00 63.41 H new ATOM 0 HD2 TYR A 16 13.682 -7.743 -3.739 1.00 54.51 H new ATOM 0 HE1 TYR A 16 13.139 -3.013 -2.499 1.00 53.35 H new ATOM 0 HE2 TYR A 16 15.550 -6.178 -4.037 1.00 40.14 H new ATOM 0 HH TYR A 16 16.272 -4.102 -3.827 1.00 10.21 H new ATOM 229 N ARG A 17 8.225 -8.408 -4.670 1.00 3.02 N ATOM 230 CA ARG A 17 7.192 -9.435 -4.627 1.00 41.22 C ATOM 231 C ARG A 17 6.830 -9.900 -6.035 1.00 31.32 C ATOM 232 O ARG A 17 5.802 -9.521 -6.596 1.00 61.04 O ATOM 233 CB ARG A 17 5.944 -8.904 -3.918 1.00 50.22 C ATOM 234 CG ARG A 17 5.831 -9.350 -2.470 1.00 11.33 C ATOM 235 CD ARG A 17 5.169 -8.285 -1.609 1.00 2.11 C ATOM 236 NE ARG A 17 5.179 -8.642 -0.193 1.00 41.24 N ATOM 237 CZ ARG A 17 5.003 -7.763 0.787 1.00 24.41 C ATOM 238 NH1 ARG A 17 4.805 -6.483 0.507 1.00 75.00 N ATOM 239 NH2 ARG A 17 5.025 -8.165 2.052 1.00 65.53 N ATOM 0 H ARG A 17 8.210 -7.829 -5.510 1.00 3.02 H new ATOM 0 HA ARG A 17 7.584 -10.286 -4.070 1.00 41.22 H new ATOM 0 HB2 ARG A 17 5.952 -7.815 -3.954 1.00 50.22 H new ATOM 0 HB3 ARG A 17 5.059 -9.235 -4.462 1.00 50.22 H new ATOM 0 HG2 ARG A 17 5.254 -10.273 -2.416 1.00 11.33 H new ATOM 0 HG3 ARG A 17 6.824 -9.571 -2.078 1.00 11.33 H new ATOM 0 HD2 ARG A 17 5.685 -7.335 -1.747 1.00 2.11 H new ATOM 0 HD3 ARG A 17 4.140 -8.140 -1.939 1.00 2.11 H new ATOM 0 HE ARG A 17 5.329 -9.619 0.057 1.00 41.24 H new ATOM 0 HH11 ARG A 17 4.787 -6.170 -0.464 1.00 75.00 H new ATOM 0 HH12 ARG A 17 4.670 -5.811 1.262 1.00 75.00 H new ATOM 0 HH21 ARG A 17 5.177 -9.149 2.272 1.00 65.53 H new ATOM 0 HH22 ARG A 17 4.890 -7.490 2.804 1.00 65.53 H new ATOM 253 N PRO A 18 7.695 -10.742 -6.620 1.00 22.43 N ATOM 254 CA PRO A 18 7.489 -11.279 -7.969 1.00 50.41 C ATOM 255 C PRO A 18 6.332 -12.270 -8.028 1.00 11.33 C ATOM 256 O PRO A 18 5.919 -12.694 -9.107 1.00 43.35 O ATOM 257 CB PRO A 18 8.813 -11.982 -8.278 1.00 11.03 C ATOM 258 CG PRO A 18 9.375 -12.332 -6.944 1.00 31.54 C ATOM 259 CD PRO A 18 8.941 -11.236 -6.010 1.00 20.43 C ATOM 0 HA PRO A 18 7.230 -10.498 -8.683 1.00 50.41 H new ATOM 0 HB2 PRO A 18 8.656 -12.872 -8.888 1.00 11.03 H new ATOM 0 HB3 PRO A 18 9.487 -11.330 -8.833 1.00 11.03 H new ATOM 0 HG2 PRO A 18 9.006 -13.301 -6.607 1.00 31.54 H new ATOM 0 HG3 PRO A 18 10.462 -12.402 -6.985 1.00 31.54 H new ATOM 0 HD2 PRO A 18 8.773 -11.611 -5.001 1.00 20.43 H new ATOM 0 HD3 PRO A 18 9.692 -10.449 -5.937 1.00 20.43 H new ATOM 267 N SER A 19 5.812 -12.635 -6.861 1.00 21.43 N ATOM 268 CA SER A 19 4.704 -13.580 -6.780 1.00 72.23 C ATOM 269 C SER A 19 3.512 -12.959 -6.059 1.00 74.24 C ATOM 270 O SER A 19 3.496 -12.859 -4.832 1.00 23.34 O ATOM 271 CB SER A 19 5.144 -14.855 -6.057 1.00 2.21 C ATOM 272 OG SER A 19 6.123 -14.569 -5.072 1.00 70.44 O ATOM 0 H SER A 19 6.140 -12.291 -5.958 1.00 21.43 H new ATOM 0 HA SER A 19 4.401 -13.833 -7.796 1.00 72.23 H new ATOM 0 HB2 SER A 19 4.281 -15.329 -5.590 1.00 2.21 H new ATOM 0 HB3 SER A 19 5.546 -15.566 -6.779 1.00 2.21 H new ATOM 0 HG SER A 19 6.387 -15.399 -4.623 1.00 70.44 H new ATOM 278 N CYS A 20 2.513 -12.542 -6.831 1.00 70.20 N ATOM 279 CA CYS A 20 1.316 -11.930 -6.268 1.00 71.42 C ATOM 280 C CYS A 20 0.633 -12.875 -5.284 1.00 73.54 C ATOM 281 O CYS A 20 0.761 -14.096 -5.366 1.00 71.54 O ATOM 282 CB CYS A 20 0.342 -11.547 -7.385 1.00 14.13 C ATOM 283 SG CYS A 20 1.026 -10.374 -8.599 1.00 32.22 S ATOM 0 H CYS A 20 2.509 -12.617 -7.848 1.00 70.20 H new ATOM 0 HA CYS A 20 1.616 -11.030 -5.731 1.00 71.42 H new ATOM 0 HB2 CYS A 20 0.030 -12.452 -7.906 1.00 14.13 H new ATOM 0 HB3 CYS A 20 -0.552 -11.112 -6.939 1.00 14.13 H new ATOM 288 N PRO A 21 -0.113 -12.298 -4.330 1.00 3.40 N ATOM 289 CA PRO A 21 -0.832 -13.069 -3.312 1.00 10.35 C ATOM 290 C PRO A 21 -2.007 -13.847 -3.895 1.00 42.45 C ATOM 291 O PRO A 21 -2.615 -13.426 -4.880 1.00 12.33 O ATOM 292 CB PRO A 21 -1.330 -11.997 -2.341 1.00 1.34 C ATOM 293 CG PRO A 21 -1.419 -10.755 -3.160 1.00 12.04 C ATOM 294 CD PRO A 21 -0.310 -10.847 -4.171 1.00 51.44 C ATOM 0 HA PRO A 21 -0.196 -13.822 -2.847 1.00 10.35 H new ATOM 0 HB2 PRO A 21 -2.299 -12.264 -1.920 1.00 1.34 H new ATOM 0 HB3 PRO A 21 -0.643 -11.871 -1.504 1.00 1.34 H new ATOM 0 HG2 PRO A 21 -2.389 -10.680 -3.651 1.00 12.04 H new ATOM 0 HG3 PRO A 21 -1.307 -9.868 -2.537 1.00 12.04 H new ATOM 0 HD2 PRO A 21 -0.585 -10.373 -5.113 1.00 51.44 H new ATOM 0 HD3 PRO A 21 0.596 -10.355 -3.819 1.00 51.44 H new ATOM 302 N THR A 22 -2.321 -14.983 -3.283 1.00 54.01 N ATOM 303 CA THR A 22 -3.423 -15.820 -3.742 1.00 12.41 C ATOM 304 C THR A 22 -4.746 -15.370 -3.134 1.00 12.22 C ATOM 305 O THR A 22 -5.814 -15.624 -3.690 1.00 15.45 O ATOM 306 CB THR A 22 -3.187 -17.301 -3.392 1.00 53.14 C ATOM 307 OG1 THR A 22 -2.969 -17.443 -1.984 1.00 4.51 O ATOM 308 CG2 THR A 22 -1.993 -17.854 -4.154 1.00 71.03 C ATOM 0 H THR A 22 -1.828 -15.346 -2.467 1.00 54.01 H new ATOM 0 HA THR A 22 -3.470 -15.714 -4.826 1.00 12.41 H new ATOM 0 HB THR A 22 -4.074 -17.865 -3.680 1.00 53.14 H new ATOM 0 HG1 THR A 22 -2.821 -18.388 -1.769 1.00 4.51 H new ATOM 0 HG21 THR A 22 -1.846 -18.901 -3.890 1.00 71.03 H new ATOM 0 HG22 THR A 22 -2.175 -17.772 -5.225 1.00 71.03 H new ATOM 0 HG23 THR A 22 -1.100 -17.286 -3.893 1.00 71.03 H new ATOM 316 N ASP A 23 -4.668 -14.699 -1.990 1.00 21.02 N ATOM 317 CA ASP A 23 -5.860 -14.211 -1.306 1.00 10.03 C ATOM 318 C ASP A 23 -6.556 -13.132 -2.130 1.00 51.20 C ATOM 319 O ASP A 23 -7.760 -12.917 -1.998 1.00 15.35 O ATOM 320 CB ASP A 23 -5.494 -13.661 0.073 1.00 42.42 C ATOM 321 CG ASP A 23 -4.882 -14.716 0.974 1.00 2.30 C ATOM 322 OD1 ASP A 23 -5.276 -15.895 0.859 1.00 23.24 O ATOM 323 OD2 ASP A 23 -4.009 -14.362 1.793 1.00 1.34 O ATOM 0 H ASP A 23 -3.791 -14.481 -1.517 1.00 21.02 H new ATOM 0 HA ASP A 23 -6.547 -15.048 -1.183 1.00 10.03 H new ATOM 0 HB2 ASP A 23 -4.792 -12.835 -0.043 1.00 42.42 H new ATOM 0 HB3 ASP A 23 -6.387 -13.256 0.548 1.00 42.42 H new ATOM 328 N ARG A 24 -5.789 -12.456 -2.979 1.00 61.53 N ATOM 329 CA ARG A 24 -6.331 -11.398 -3.822 1.00 60.25 C ATOM 330 C ARG A 24 -6.819 -11.961 -5.154 1.00 52.31 C ATOM 331 O ARG A 24 -6.672 -13.152 -5.428 1.00 41.01 O ATOM 332 CB ARG A 24 -5.274 -10.321 -4.069 1.00 43.31 C ATOM 333 CG ARG A 24 -4.729 -9.698 -2.793 1.00 75.35 C ATOM 334 CD ARG A 24 -5.568 -8.508 -2.354 1.00 61.31 C ATOM 335 NE ARG A 24 -6.805 -8.922 -1.699 1.00 32.43 N ATOM 336 CZ ARG A 24 -7.695 -8.070 -1.202 1.00 34.41 C ATOM 337 NH1 ARG A 24 -7.485 -6.763 -1.287 1.00 35.43 N ATOM 338 NH2 ARG A 24 -8.798 -8.524 -0.620 1.00 64.53 N ATOM 0 H ARG A 24 -4.790 -12.622 -3.101 1.00 61.53 H new ATOM 0 HA ARG A 24 -7.179 -10.952 -3.302 1.00 60.25 H new ATOM 0 HB2 ARG A 24 -4.448 -10.756 -4.632 1.00 43.31 H new ATOM 0 HB3 ARG A 24 -5.705 -9.537 -4.691 1.00 43.31 H new ATOM 0 HG2 ARG A 24 -4.712 -10.445 -2.000 1.00 75.35 H new ATOM 0 HG3 ARG A 24 -3.699 -9.380 -2.953 1.00 75.35 H new ATOM 0 HD2 ARG A 24 -4.987 -7.887 -1.672 1.00 61.31 H new ATOM 0 HD3 ARG A 24 -5.806 -7.892 -3.222 1.00 61.31 H new ATOM 0 HE ARG A 24 -6.997 -9.921 -1.618 1.00 32.43 H new ATOM 0 HH11 ARG A 24 -6.639 -6.410 -1.735 1.00 35.43 H new ATOM 0 HH12 ARG A 24 -8.170 -6.111 -0.905 1.00 35.43 H new ATOM 0 HH21 ARG A 24 -8.963 -9.528 -0.554 1.00 64.53 H new ATOM 0 HH22 ARG A 24 -9.480 -7.869 -0.239 1.00 64.53 H new ATOM 352 N GLY A 25 -7.401 -11.095 -5.979 1.00 31.50 N ATOM 353 CA GLY A 25 -7.902 -11.525 -7.272 1.00 15.12 C ATOM 354 C GLY A 25 -7.168 -10.871 -8.425 1.00 41.01 C ATOM 355 O GLY A 25 -7.766 -10.146 -9.220 1.00 2.32 O ATOM 0 H GLY A 25 -7.534 -10.104 -5.775 1.00 31.50 H new ATOM 0 HA2 GLY A 25 -7.808 -12.608 -7.353 1.00 15.12 H new ATOM 0 HA3 GLY A 25 -8.964 -11.291 -7.342 1.00 15.12 H new ATOM 359 N TYR A 26 -5.867 -11.126 -8.516 1.00 64.04 N ATOM 360 CA TYR A 26 -5.049 -10.553 -9.579 1.00 11.15 C ATOM 361 C TYR A 26 -4.953 -11.506 -10.766 1.00 11.30 C ATOM 362 O TYR A 26 -4.857 -12.722 -10.597 1.00 72.30 O ATOM 363 CB TYR A 26 -3.649 -10.230 -9.055 1.00 1.14 C ATOM 364 CG TYR A 26 -3.645 -9.266 -7.890 1.00 62.11 C ATOM 365 CD1 TYR A 26 -4.296 -8.041 -7.976 1.00 2.24 C ATOM 366 CD2 TYR A 26 -2.991 -9.579 -6.705 1.00 3.20 C ATOM 367 CE1 TYR A 26 -4.295 -7.156 -6.914 1.00 24.20 C ATOM 368 CE2 TYR A 26 -2.986 -8.701 -5.638 1.00 65.13 C ATOM 369 CZ TYR A 26 -3.638 -7.492 -5.748 1.00 15.12 C ATOM 370 OH TYR A 26 -3.635 -6.613 -4.688 1.00 73.21 O ATOM 0 H TYR A 26 -5.357 -11.725 -7.867 1.00 64.04 H new ATOM 0 HA TYR A 26 -5.526 -9.632 -9.914 1.00 11.15 H new ATOM 0 HB2 TYR A 26 -3.162 -11.156 -8.751 1.00 1.14 H new ATOM 0 HB3 TYR A 26 -3.055 -9.809 -9.866 1.00 1.14 H new ATOM 0 HD1 TYR A 26 -4.811 -7.776 -8.888 1.00 2.24 H new ATOM 0 HD2 TYR A 26 -2.478 -10.525 -6.616 1.00 3.20 H new ATOM 0 HE1 TYR A 26 -4.805 -6.208 -6.996 1.00 24.20 H new ATOM 0 HE2 TYR A 26 -2.474 -8.961 -4.723 1.00 65.13 H new ATOM 0 HH TYR A 26 -3.584 -7.114 -3.847 1.00 73.21 H new ATOM 380 N THR A 27 -4.977 -10.945 -11.971 1.00 14.52 N ATOM 381 CA THR A 27 -4.894 -11.741 -13.189 1.00 25.35 C ATOM 382 C THR A 27 -3.511 -11.635 -13.821 1.00 60.14 C ATOM 383 O THR A 27 -2.880 -12.644 -14.130 1.00 62.02 O ATOM 384 CB THR A 27 -5.953 -11.307 -14.218 1.00 41.23 C ATOM 385 OG1 THR A 27 -5.777 -9.924 -14.548 1.00 63.22 O ATOM 386 CG2 THR A 27 -7.357 -11.529 -13.678 1.00 72.23 C ATOM 0 H THR A 27 -5.053 -9.940 -12.129 1.00 14.52 H new ATOM 0 HA THR A 27 -5.081 -12.776 -12.904 1.00 25.35 H new ATOM 0 HB THR A 27 -5.826 -11.914 -15.114 1.00 41.23 H new ATOM 0 HG1 THR A 27 -6.453 -9.656 -15.204 1.00 63.22 H new ATOM 0 HG21 THR A 27 -8.087 -11.215 -14.423 1.00 72.23 H new ATOM 0 HG22 THR A 27 -7.498 -12.587 -13.455 1.00 72.23 H new ATOM 0 HG23 THR A 27 -7.493 -10.945 -12.768 1.00 72.23 H new ATOM 394 N GLY A 28 -3.045 -10.404 -14.012 1.00 1.02 N ATOM 395 CA GLY A 28 -1.739 -10.189 -14.607 1.00 15.22 C ATOM 396 C GLY A 28 -0.851 -9.306 -13.752 1.00 51.33 C ATOM 397 O GLY A 28 -1.341 -8.540 -12.922 1.00 5.20 O ATOM 0 H GLY A 28 -3.549 -9.552 -13.765 1.00 1.02 H new ATOM 0 HA2 GLY A 28 -1.250 -11.151 -14.760 1.00 15.22 H new ATOM 0 HA3 GLY A 28 -1.861 -9.733 -15.590 1.00 15.22 H new ATOM 401 N SER A 29 0.458 -9.415 -13.954 1.00 2.11 N ATOM 402 CA SER A 29 1.417 -8.624 -13.191 1.00 52.11 C ATOM 403 C SER A 29 2.560 -8.149 -14.083 1.00 23.23 C ATOM 404 O SER A 29 3.026 -8.879 -14.958 1.00 72.22 O ATOM 405 CB SER A 29 1.972 -9.443 -12.024 1.00 44.43 C ATOM 406 OG SER A 29 2.897 -10.417 -12.478 1.00 13.51 O ATOM 0 H SER A 29 0.879 -10.043 -14.639 1.00 2.11 H new ATOM 0 HA SER A 29 0.899 -7.750 -12.797 1.00 52.11 H new ATOM 0 HB2 SER A 29 2.459 -8.780 -11.309 1.00 44.43 H new ATOM 0 HB3 SER A 29 1.153 -9.933 -11.497 1.00 44.43 H new ATOM 0 HG SER A 29 3.238 -10.926 -11.713 1.00 13.51 H new ATOM 412 N CYS A 30 3.009 -6.920 -13.854 1.00 50.52 N ATOM 413 CA CYS A 30 4.097 -6.344 -14.635 1.00 3.20 C ATOM 414 C CYS A 30 5.304 -6.046 -13.750 1.00 61.42 C ATOM 415 O CYS A 30 5.185 -5.376 -12.724 1.00 55.14 O ATOM 416 CB CYS A 30 3.632 -5.062 -15.330 1.00 72.24 C ATOM 417 SG CYS A 30 2.029 -5.218 -16.181 1.00 12.13 S ATOM 0 H CYS A 30 2.636 -6.303 -13.133 1.00 50.52 H new ATOM 0 HA CYS A 30 4.393 -7.072 -15.390 1.00 3.20 H new ATOM 0 HB2 CYS A 30 3.562 -4.265 -14.590 1.00 72.24 H new ATOM 0 HB3 CYS A 30 4.388 -4.759 -16.054 1.00 72.24 H new ATOM 422 N ARG A 31 6.466 -6.549 -14.154 1.00 50.03 N ATOM 423 CA ARG A 31 7.694 -6.338 -13.398 1.00 40.25 C ATOM 424 C ARG A 31 7.942 -4.850 -13.166 1.00 75.25 C ATOM 425 O ARG A 31 7.790 -4.036 -14.078 1.00 13.31 O ATOM 426 CB ARG A 31 8.884 -6.955 -14.135 1.00 43.13 C ATOM 427 CG ARG A 31 9.051 -8.444 -13.885 1.00 23.31 C ATOM 428 CD ARG A 31 10.503 -8.873 -14.024 1.00 32.32 C ATOM 429 NE ARG A 31 10.640 -10.326 -14.091 1.00 62.35 N ATOM 430 CZ ARG A 31 11.805 -10.949 -14.235 1.00 52.54 C ATOM 431 NH1 ARG A 31 12.927 -10.249 -14.325 1.00 43.33 N ATOM 432 NH2 ARG A 31 11.848 -12.274 -14.289 1.00 40.53 N ATOM 0 H ARG A 31 6.582 -7.106 -15.001 1.00 50.03 H new ATOM 0 HA ARG A 31 7.582 -6.825 -12.429 1.00 40.25 H new ATOM 0 HB2 ARG A 31 8.764 -6.786 -15.205 1.00 43.13 H new ATOM 0 HB3 ARG A 31 9.795 -6.440 -13.831 1.00 43.13 H new ATOM 0 HG2 ARG A 31 8.692 -8.689 -12.885 1.00 23.31 H new ATOM 0 HG3 ARG A 31 8.436 -9.004 -14.590 1.00 23.31 H new ATOM 0 HD2 ARG A 31 10.928 -8.427 -14.923 1.00 32.32 H new ATOM 0 HD3 ARG A 31 11.076 -8.493 -13.178 1.00 32.32 H new ATOM 0 HE ARG A 31 9.795 -10.893 -14.024 1.00 62.35 H new ATOM 0 HH11 ARG A 31 12.897 -9.230 -14.284 1.00 43.33 H new ATOM 0 HH12 ARG A 31 13.820 -10.729 -14.435 1.00 43.33 H new ATOM 0 HH21 ARG A 31 10.986 -12.815 -14.220 1.00 40.53 H new ATOM 0 HH22 ARG A 31 12.743 -12.751 -14.400 1.00 40.53 H new ATOM 446 N TYR A 32 8.322 -4.503 -11.942 1.00 0.04 N ATOM 447 CA TYR A 32 8.586 -3.113 -11.589 1.00 65.25 C ATOM 448 C TYR A 32 10.084 -2.866 -11.436 1.00 41.34 C ATOM 449 O TYR A 32 10.885 -3.801 -11.454 1.00 71.02 O ATOM 450 CB TYR A 32 7.863 -2.747 -10.292 1.00 11.12 C ATOM 451 CG TYR A 32 7.487 -1.286 -10.200 1.00 75.04 C ATOM 452 CD1 TYR A 32 6.451 -0.765 -10.966 1.00 72.12 C ATOM 453 CD2 TYR A 32 8.168 -0.425 -9.348 1.00 70.20 C ATOM 454 CE1 TYR A 32 6.104 0.570 -10.887 1.00 34.34 C ATOM 455 CE2 TYR A 32 7.827 0.911 -9.260 1.00 73.34 C ATOM 456 CZ TYR A 32 6.794 1.404 -10.032 1.00 60.42 C ATOM 457 OH TYR A 32 6.452 2.733 -9.949 1.00 12.55 O ATOM 0 H TYR A 32 8.454 -5.165 -11.177 1.00 0.04 H new ATOM 0 HA TYR A 32 8.212 -2.483 -12.396 1.00 65.25 H new ATOM 0 HB2 TYR A 32 6.960 -3.352 -10.206 1.00 11.12 H new ATOM 0 HB3 TYR A 32 8.500 -3.003 -9.446 1.00 11.12 H new ATOM 0 HD1 TYR A 32 5.907 -1.415 -11.635 1.00 72.12 H new ATOM 0 HD2 TYR A 32 8.978 -0.807 -8.744 1.00 70.20 H new ATOM 0 HE1 TYR A 32 5.297 0.958 -11.491 1.00 34.34 H new ATOM 0 HE2 TYR A 32 8.365 1.566 -8.591 1.00 73.34 H new ATOM 0 HH TYR A 32 7.034 3.181 -9.300 1.00 12.55 H new ATOM 467 N PHE A 33 10.456 -1.599 -11.286 1.00 31.10 N ATOM 468 CA PHE A 33 11.857 -1.227 -11.130 1.00 44.32 C ATOM 469 C PHE A 33 12.491 -1.972 -9.959 1.00 71.44 C ATOM 470 O PHE A 33 13.513 -2.643 -10.116 1.00 54.34 O ATOM 471 CB PHE A 33 11.985 0.284 -10.916 1.00 71.34 C ATOM 472 CG PHE A 33 13.317 0.837 -11.335 1.00 12.31 C ATOM 473 CD1 PHE A 33 13.664 0.907 -12.675 1.00 21.53 C ATOM 474 CD2 PHE A 33 14.223 1.288 -10.388 1.00 15.53 C ATOM 475 CE1 PHE A 33 14.889 1.416 -13.062 1.00 60.02 C ATOM 476 CE2 PHE A 33 15.448 1.800 -10.770 1.00 64.03 C ATOM 477 CZ PHE A 33 15.783 1.862 -12.108 1.00 53.20 C ATOM 0 H PHE A 33 9.807 -0.813 -11.269 1.00 31.10 H new ATOM 0 HA PHE A 33 12.384 -1.505 -12.043 1.00 44.32 H new ATOM 0 HB2 PHE A 33 11.198 0.790 -11.475 1.00 71.34 H new ATOM 0 HB3 PHE A 33 11.822 0.509 -9.862 1.00 71.34 H new ATOM 0 HD1 PHE A 33 12.969 0.560 -13.425 1.00 21.53 H new ATOM 0 HD2 PHE A 33 13.968 1.239 -9.340 1.00 15.53 H new ATOM 0 HE1 PHE A 33 15.147 1.465 -14.110 1.00 60.02 H new ATOM 0 HE2 PHE A 33 16.143 2.152 -10.022 1.00 64.03 H new ATOM 0 HZ PHE A 33 16.742 2.258 -12.408 1.00 53.20 H new ATOM 487 N LEU A 34 11.880 -1.850 -8.787 1.00 74.12 N ATOM 488 CA LEU A 34 12.383 -2.512 -7.589 1.00 0.23 C ATOM 489 C LEU A 34 11.579 -3.771 -7.284 1.00 32.14 C ATOM 490 O LEU A 34 12.143 -4.831 -7.014 1.00 65.24 O ATOM 491 CB LEU A 34 12.330 -1.557 -6.394 1.00 60.02 C ATOM 492 CG LEU A 34 13.544 -0.646 -6.209 1.00 41.34 C ATOM 493 CD1 LEU A 34 13.139 0.650 -5.525 1.00 23.02 C ATOM 494 CD2 LEU A 34 14.627 -1.357 -5.411 1.00 51.42 C ATOM 0 H LEU A 34 11.035 -1.298 -8.640 1.00 74.12 H new ATOM 0 HA LEU A 34 13.418 -2.800 -7.771 1.00 0.23 H new ATOM 0 HB2 LEU A 34 11.443 -0.931 -6.493 1.00 60.02 H new ATOM 0 HB3 LEU A 34 12.203 -2.148 -5.487 1.00 60.02 H new ATOM 0 HG LEU A 34 13.946 -0.403 -7.193 1.00 41.34 H new ATOM 0 HD11 LEU A 34 14.016 1.286 -5.402 1.00 23.02 H new ATOM 0 HD12 LEU A 34 12.399 1.167 -6.135 1.00 23.02 H new ATOM 0 HD13 LEU A 34 12.712 0.427 -4.547 1.00 23.02 H new ATOM 0 HD21 LEU A 34 15.484 -0.694 -5.289 1.00 51.42 H new ATOM 0 HD22 LEU A 34 14.237 -1.630 -4.431 1.00 51.42 H new ATOM 0 HD23 LEU A 34 14.938 -2.257 -5.941 1.00 51.42 H new ATOM 506 N GLY A 35 10.256 -3.648 -7.328 1.00 72.30 N ATOM 507 CA GLY A 35 9.395 -4.785 -7.056 1.00 45.41 C ATOM 508 C GLY A 35 8.576 -5.194 -8.264 1.00 60.23 C ATOM 509 O GLY A 35 9.105 -5.319 -9.370 1.00 22.44 O ATOM 0 H GLY A 35 9.765 -2.781 -7.547 1.00 72.30 H new ATOM 0 HA2 GLY A 35 10.004 -5.629 -6.731 1.00 45.41 H new ATOM 0 HA3 GLY A 35 8.724 -4.540 -6.232 1.00 45.41 H new ATOM 513 N THR A 36 7.281 -5.406 -8.055 1.00 50.03 N ATOM 514 CA THR A 36 6.387 -5.807 -9.136 1.00 24.45 C ATOM 515 C THR A 36 5.022 -5.145 -8.994 1.00 33.31 C ATOM 516 O THR A 36 4.664 -4.661 -7.920 1.00 22.00 O ATOM 517 CB THR A 36 6.204 -7.336 -9.173 1.00 52.44 C ATOM 518 OG1 THR A 36 7.434 -7.986 -8.836 1.00 70.02 O ATOM 519 CG2 THR A 36 5.745 -7.791 -10.550 1.00 75.11 C ATOM 0 H THR A 36 6.827 -5.307 -7.147 1.00 50.03 H new ATOM 0 HA THR A 36 6.849 -5.481 -10.068 1.00 24.45 H new ATOM 0 HB THR A 36 5.440 -7.606 -8.444 1.00 52.44 H new ATOM 0 HG1 THR A 36 7.719 -8.554 -9.582 1.00 70.02 H new ATOM 0 HG21 THR A 36 5.622 -8.874 -10.553 1.00 75.11 H new ATOM 0 HG22 THR A 36 4.793 -7.317 -10.791 1.00 75.11 H new ATOM 0 HG23 THR A 36 6.490 -7.508 -11.294 1.00 75.11 H new ATOM 527 N CYS A 37 4.262 -5.129 -10.084 1.00 13.33 N ATOM 528 CA CYS A 37 2.934 -4.526 -10.082 1.00 2.21 C ATOM 529 C CYS A 37 1.862 -5.572 -10.370 1.00 64.23 C ATOM 530 O CYS A 37 1.786 -6.111 -11.475 1.00 10.14 O ATOM 531 CB CYS A 37 2.859 -3.403 -11.118 1.00 23.43 C ATOM 532 SG CYS A 37 1.307 -2.451 -11.071 1.00 4.33 S ATOM 0 H CYS A 37 4.543 -5.527 -10.980 1.00 13.33 H new ATOM 0 HA CYS A 37 2.753 -4.109 -9.091 1.00 2.21 H new ATOM 0 HB2 CYS A 37 3.695 -2.722 -10.961 1.00 23.43 H new ATOM 0 HB3 CYS A 37 2.980 -3.832 -12.113 1.00 23.43 H new ATOM 537 N CYS A 38 1.035 -5.855 -9.370 1.00 33.43 N ATOM 538 CA CYS A 38 -0.033 -6.836 -9.514 1.00 73.53 C ATOM 539 C CYS A 38 -1.349 -6.158 -9.891 1.00 24.24 C ATOM 540 O CYS A 38 -1.805 -5.242 -9.206 1.00 50.44 O ATOM 541 CB CYS A 38 -0.208 -7.627 -8.216 1.00 41.32 C ATOM 542 SG CYS A 38 1.258 -8.593 -7.731 1.00 44.33 S ATOM 0 H CYS A 38 1.084 -5.418 -8.450 1.00 33.43 H new ATOM 0 HA CYS A 38 0.245 -7.522 -10.314 1.00 73.53 H new ATOM 0 HB2 CYS A 38 -0.456 -6.934 -7.412 1.00 41.32 H new ATOM 0 HB3 CYS A 38 -1.055 -8.304 -8.327 1.00 41.32 H new ATOM 547 N THR A 39 -1.952 -6.615 -10.982 1.00 71.45 N ATOM 548 CA THR A 39 -3.213 -6.053 -11.451 1.00 31.24 C ATOM 549 C THR A 39 -4.290 -7.127 -11.552 1.00 31.30 C ATOM 550 O THR A 39 -4.003 -8.321 -11.645 1.00 20.21 O ATOM 551 CB THR A 39 -3.050 -5.374 -12.823 1.00 74.25 C ATOM 552 OG1 THR A 39 -2.069 -6.069 -13.600 1.00 70.54 O ATOM 553 CG2 THR A 39 -2.639 -3.919 -12.662 1.00 42.43 C ATOM 0 H THR A 39 -1.588 -7.373 -11.559 1.00 71.45 H new ATOM 0 HA THR A 39 -3.517 -5.305 -10.719 1.00 31.24 H new ATOM 0 HB THR A 39 -4.011 -5.408 -13.337 1.00 74.25 H new ATOM 0 HG1 THR A 39 -2.163 -7.034 -13.458 1.00 70.54 H new ATOM 0 HG21 THR A 39 -2.530 -3.461 -13.645 1.00 42.43 H new ATOM 0 HG22 THR A 39 -3.403 -3.386 -12.096 1.00 42.43 H new ATOM 0 HG23 THR A 39 -1.689 -3.866 -12.130 1.00 42.43 H new ATOM 561 N PRO A 40 -5.560 -6.697 -11.535 1.00 35.41 N ATOM 562 CA PRO A 40 -5.914 -5.278 -11.423 1.00 62.54 C ATOM 563 C PRO A 40 -5.599 -4.709 -10.045 1.00 23.10 C ATOM 564 O PRO A 40 -5.205 -5.439 -9.136 1.00 61.45 O ATOM 565 CB PRO A 40 -7.424 -5.269 -11.674 1.00 24.21 C ATOM 566 CG PRO A 40 -7.882 -6.632 -11.283 1.00 42.03 C ATOM 567 CD PRO A 40 -6.749 -7.562 -11.622 1.00 3.53 C ATOM 0 HA PRO A 40 -5.348 -4.660 -12.121 1.00 62.54 H new ATOM 0 HB2 PRO A 40 -7.919 -4.500 -11.081 1.00 24.21 H new ATOM 0 HB3 PRO A 40 -7.650 -5.060 -12.720 1.00 24.21 H new ATOM 0 HG2 PRO A 40 -8.117 -6.675 -10.220 1.00 42.03 H new ATOM 0 HG3 PRO A 40 -8.789 -6.909 -11.821 1.00 42.03 H new ATOM 0 HD2 PRO A 40 -6.691 -8.396 -10.923 1.00 3.53 H new ATOM 0 HD3 PRO A 40 -6.864 -7.989 -12.619 1.00 3.53 H new ATOM 575 N ALA A 41 -5.775 -3.400 -9.896 1.00 61.01 N ATOM 576 CA ALA A 41 -5.512 -2.733 -8.627 1.00 2.11 C ATOM 577 C ALA A 41 -6.604 -3.039 -7.609 1.00 35.25 C ATOM 578 O ALA A 41 -7.726 -2.544 -7.719 1.00 62.44 O ATOM 579 CB ALA A 41 -5.389 -1.231 -8.836 1.00 61.11 C ATOM 0 H ALA A 41 -6.099 -2.780 -10.639 1.00 61.01 H new ATOM 0 HA ALA A 41 -4.569 -3.113 -8.234 1.00 2.11 H new ATOM 0 HB1 ALA A 41 -5.193 -0.746 -7.880 1.00 61.11 H new ATOM 0 HB2 ALA A 41 -4.568 -1.025 -9.523 1.00 61.11 H new ATOM 0 HB3 ALA A 41 -6.318 -0.845 -9.255 1.00 61.11 H new ATOM 585 N ASP A 42 -6.270 -3.859 -6.618 1.00 22.41 N ATOM 586 CA ASP A 42 -7.222 -4.232 -5.579 1.00 55.33 C ATOM 587 C ASP A 42 -6.762 -3.730 -4.215 1.00 32.24 C ATOM 588 O ASP A 42 -7.264 -4.171 -3.178 1.00 61.04 O ATOM 589 CB ASP A 42 -7.404 -5.750 -5.544 1.00 52.21 C ATOM 590 CG ASP A 42 -8.190 -6.266 -6.733 1.00 64.31 C ATOM 591 OD1 ASP A 42 -9.171 -5.604 -7.130 1.00 42.31 O ATOM 592 OD2 ASP A 42 -7.823 -7.334 -7.268 1.00 51.21 O ATOM 0 H ASP A 42 -5.346 -4.278 -6.513 1.00 22.41 H new ATOM 0 HA ASP A 42 -8.179 -3.766 -5.814 1.00 55.33 H new ATOM 0 HB2 ASP A 42 -6.426 -6.230 -5.523 1.00 52.21 H new ATOM 0 HB3 ASP A 42 -7.917 -6.031 -4.624 1.00 52.21 H new