USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 207 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -123:sc= 0.785 (180deg=-1.99!) USER MOD Single : A 14 LYS NZ :NH3+ -161:sc= -0.0331 (180deg=-0.362) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0223 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 147:sc= 0.222 (180deg=-0.121) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 140:sc= 0.778 (180deg=-0.0133) USER MOD Single : A 31 ASN : amide:sc=-0.00333 K(o=-0.0033,f=0.83) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.973 3.689 2.824 1.00 0.00 N ATOM 2 CA GLY A 1 4.042 4.553 1.662 1.00 0.00 C ATOM 3 C GLY A 1 4.633 3.886 0.429 1.00 0.00 C ATOM 4 O GLY A 1 4.224 4.194 -0.698 1.00 0.00 O ATOM 0 H2 GLY A 1 3.560 4.213 3.622 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.039 4.907 1.425 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.640 5.430 1.909 1.00 0.00 H new ATOM 8 N SER A 2 5.595 2.991 0.627 1.00 0.00 N ATOM 9 CA SER A 2 6.245 2.308 -0.487 1.00 0.00 C ATOM 10 C SER A 2 5.464 1.071 -0.929 1.00 0.00 C ATOM 11 O SER A 2 5.232 0.155 -0.145 1.00 0.00 O ATOM 12 CB SER A 2 7.674 1.916 -0.101 1.00 0.00 C ATOM 13 OG SER A 2 8.372 1.364 -1.206 1.00 0.00 O ATOM 0 H SER A 2 5.942 2.721 1.547 1.00 0.00 H new ATOM 0 HA SER A 2 6.272 3.000 -1.328 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.207 2.792 0.268 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.648 1.192 0.714 1.00 0.00 H new ATOM 0 HG SER A 2 9.282 1.124 -0.932 1.00 0.00 H new ATOM 19 N ILE A 3 5.077 1.046 -2.197 1.00 0.00 N ATOM 20 CA ILE A 3 4.335 -0.083 -2.757 1.00 0.00 C ATOM 21 C ILE A 3 5.238 -1.304 -2.992 1.00 0.00 C ATOM 22 O ILE A 3 4.916 -2.401 -2.527 1.00 0.00 O ATOM 23 CB ILE A 3 3.621 0.308 -4.075 1.00 0.00 C ATOM 24 CG1 ILE A 3 2.464 1.265 -3.780 1.00 0.00 C ATOM 25 CG2 ILE A 3 3.118 -0.926 -4.818 1.00 0.00 C ATOM 26 CD1 ILE A 3 1.334 0.623 -3.009 1.00 0.00 C ATOM 0 H ILE A 3 5.264 1.796 -2.862 1.00 0.00 H new ATOM 0 HA ILE A 3 3.581 -0.356 -2.019 1.00 0.00 H new ATOM 0 HB ILE A 3 4.343 0.811 -4.718 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.842 2.116 -3.214 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.076 1.655 -4.721 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.622 -0.619 -5.739 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.961 -1.574 -5.059 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.412 -1.467 -4.188 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.548 1.358 -2.835 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.930 -0.211 -3.583 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.708 0.258 -2.052 1.00 0.00 H new ATOM 38 N PRO A 4 6.375 -1.149 -3.716 1.00 0.00 N ATOM 39 CA PRO A 4 7.293 -2.266 -3.998 1.00 0.00 C ATOM 40 C PRO A 4 7.792 -2.955 -2.733 1.00 0.00 C ATOM 41 O PRO A 4 8.051 -4.155 -2.733 1.00 0.00 O ATOM 42 CB PRO A 4 8.461 -1.603 -4.735 1.00 0.00 C ATOM 43 CG PRO A 4 7.886 -0.359 -5.314 1.00 0.00 C ATOM 44 CD PRO A 4 6.857 0.107 -4.328 1.00 0.00 C ATOM 0 HA PRO A 4 6.798 -3.050 -4.571 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.283 -1.380 -4.055 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.859 -2.254 -5.513 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.657 0.397 -5.463 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.436 -0.551 -6.288 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.288 0.777 -3.584 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.049 0.651 -4.817 1.00 0.00 H new ATOM 52 N ALA A 5 7.926 -2.184 -1.660 1.00 0.00 N ATOM 53 CA ALA A 5 8.394 -2.718 -0.387 1.00 0.00 C ATOM 54 C ALA A 5 7.388 -3.700 0.204 1.00 0.00 C ATOM 55 O ALA A 5 7.763 -4.683 0.837 1.00 0.00 O ATOM 56 CB ALA A 5 8.669 -1.589 0.593 1.00 0.00 C ATOM 0 H ALA A 5 7.717 -1.186 -1.647 1.00 0.00 H new ATOM 0 HA ALA A 5 9.323 -3.258 -0.572 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.018 -2.005 1.538 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.434 -0.929 0.183 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.753 -1.022 0.762 1.00 0.00 H new ATOM 62 N CYS A 6 6.107 -3.420 0.002 1.00 0.00 N ATOM 63 CA CYS A 6 5.056 -4.283 0.520 1.00 0.00 C ATOM 64 C CYS A 6 4.823 -5.480 -0.391 1.00 0.00 C ATOM 65 O CYS A 6 4.798 -6.623 0.069 1.00 0.00 O ATOM 66 CB CYS A 6 3.750 -3.512 0.690 1.00 0.00 C ATOM 67 SG CYS A 6 2.453 -4.474 1.524 1.00 0.00 S ATOM 0 H CYS A 6 5.773 -2.606 -0.514 1.00 0.00 H new ATOM 0 HA CYS A 6 5.387 -4.643 1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.944 -2.604 1.261 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.389 -3.201 -0.290 1.00 0.00 H new ATOM 72 N GLY A 7 4.643 -5.206 -1.681 1.00 0.00 N ATOM 73 CA GLY A 7 4.399 -6.266 -2.642 1.00 0.00 C ATOM 74 C GLY A 7 3.069 -6.963 -2.408 1.00 0.00 C ATOM 75 O GLY A 7 2.980 -8.186 -2.499 1.00 0.00 O ATOM 0 H GLY A 7 4.662 -4.266 -2.077 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.416 -5.851 -3.650 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.205 -6.998 -2.585 1.00 0.00 H new ATOM 79 N GLU A 8 2.034 -6.183 -2.109 1.00 0.00 N ATOM 80 CA GLU A 8 0.710 -6.736 -1.860 1.00 0.00 C ATOM 81 C GLU A 8 -0.377 -5.847 -2.462 1.00 0.00 C ATOM 82 O GLU A 8 -0.278 -4.616 -2.456 1.00 0.00 O ATOM 83 CB GLU A 8 0.479 -6.920 -0.353 1.00 0.00 C ATOM 84 CG GLU A 8 -0.903 -7.456 -0.002 1.00 0.00 C ATOM 85 CD GLU A 8 -1.194 -8.812 -0.621 1.00 0.00 C ATOM 86 OE1 GLU A 8 -1.433 -8.878 -1.849 1.00 0.00 O ATOM 87 OE2 GLU A 8 -1.199 -9.820 0.109 1.00 0.00 O ATOM 0 H GLU A 8 2.088 -5.167 -2.034 1.00 0.00 H new ATOM 0 HA GLU A 8 0.655 -7.712 -2.343 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.233 -7.602 0.040 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.624 -5.962 0.147 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.992 -7.532 1.082 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.657 -6.743 -0.334 1.00 0.00 H new ATOM 94 N SER A 9 -1.416 -6.488 -2.970 1.00 0.00 N ATOM 95 CA SER A 9 -2.542 -5.801 -3.572 1.00 0.00 C ATOM 96 C SER A 9 -3.652 -5.591 -2.543 1.00 0.00 C ATOM 97 O SER A 9 -3.914 -6.456 -1.710 1.00 0.00 O ATOM 98 CB SER A 9 -3.063 -6.611 -4.753 1.00 0.00 C ATOM 99 OG SER A 9 -2.012 -6.929 -5.647 1.00 0.00 O ATOM 0 H SER A 9 -1.501 -7.504 -2.976 1.00 0.00 H new ATOM 0 HA SER A 9 -2.213 -4.824 -3.925 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.530 -7.528 -4.393 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.833 -6.045 -5.277 1.00 0.00 H new ATOM 0 HG SER A 9 -2.367 -7.450 -6.397 1.00 0.00 H new ATOM 105 N CYS A 10 -4.299 -4.440 -2.610 1.00 0.00 N ATOM 106 CA CYS A 10 -5.376 -4.106 -1.688 1.00 0.00 C ATOM 107 C CYS A 10 -6.725 -4.591 -2.215 1.00 0.00 C ATOM 108 O CYS A 10 -7.616 -4.926 -1.437 1.00 0.00 O ATOM 109 CB CYS A 10 -5.403 -2.592 -1.454 1.00 0.00 C ATOM 110 SG CYS A 10 -6.784 -2.000 -0.427 1.00 0.00 S ATOM 0 H CYS A 10 -4.097 -3.715 -3.298 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.191 -4.612 -0.741 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.466 -2.295 -0.983 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.447 -2.090 -2.421 1.00 0.00 H new ATOM 115 N PHE A 11 -6.870 -4.632 -3.541 1.00 0.00 N ATOM 116 CA PHE A 11 -8.121 -5.071 -4.169 1.00 0.00 C ATOM 117 C PHE A 11 -8.475 -6.516 -3.807 1.00 0.00 C ATOM 118 O PHE A 11 -9.602 -6.955 -4.019 1.00 0.00 O ATOM 119 CB PHE A 11 -8.063 -4.890 -5.697 1.00 0.00 C ATOM 120 CG PHE A 11 -6.946 -5.627 -6.397 1.00 0.00 C ATOM 121 CD1 PHE A 11 -6.947 -7.012 -6.487 1.00 0.00 C ATOM 122 CD2 PHE A 11 -5.908 -4.926 -6.990 1.00 0.00 C ATOM 123 CE1 PHE A 11 -5.933 -7.679 -7.147 1.00 0.00 C ATOM 124 CE2 PHE A 11 -4.894 -5.587 -7.653 1.00 0.00 C ATOM 125 CZ PHE A 11 -4.905 -6.965 -7.731 1.00 0.00 C ATOM 0 H PHE A 11 -6.139 -4.367 -4.201 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.915 -4.437 -3.774 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.012 -5.218 -6.120 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -7.966 -3.827 -5.916 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.750 -7.575 -6.036 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.892 -3.848 -6.933 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.944 -8.757 -7.206 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.092 -5.026 -8.111 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.111 -7.484 -8.248 1.00 0.00 H new ATOM 135 N LYS A 12 -7.510 -7.242 -3.254 1.00 0.00 N ATOM 136 CA LYS A 12 -7.717 -8.628 -2.850 1.00 0.00 C ATOM 137 C LYS A 12 -8.704 -8.722 -1.688 1.00 0.00 C ATOM 138 O LYS A 12 -9.380 -9.734 -1.518 1.00 0.00 O ATOM 139 CB LYS A 12 -6.384 -9.267 -2.459 1.00 0.00 C ATOM 140 CG LYS A 12 -5.471 -9.535 -3.646 1.00 0.00 C ATOM 141 CD LYS A 12 -4.045 -9.826 -3.208 1.00 0.00 C ATOM 142 CE LYS A 12 -3.963 -11.019 -2.267 1.00 0.00 C ATOM 143 NZ LYS A 12 -2.573 -11.240 -1.782 1.00 0.00 N ATOM 0 H LYS A 12 -6.570 -6.890 -3.074 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.138 -9.168 -3.698 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.869 -8.614 -1.754 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.578 -10.206 -1.940 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.856 -10.380 -4.216 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.478 -8.672 -4.312 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.429 -10.016 -4.087 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.632 -8.947 -2.713 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.625 -10.858 -1.416 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.316 -11.913 -2.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.271 -12.205 -2.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.935 -10.554 -2.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.541 -11.115 -0.750 1.00 0.00 H new ATOM 157 N GLY A 13 -8.774 -7.664 -0.893 1.00 0.00 N ATOM 158 CA GLY A 13 -9.676 -7.641 0.241 1.00 0.00 C ATOM 159 C GLY A 13 -9.103 -6.839 1.387 1.00 0.00 C ATOM 160 O GLY A 13 -9.791 -6.021 1.994 1.00 0.00 O ATOM 0 H GLY A 13 -8.219 -6.817 -1.014 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.632 -7.214 -0.062 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.873 -8.661 0.572 1.00 0.00 H new ATOM 164 N LYS A 14 -7.830 -7.080 1.670 1.00 0.00 N ATOM 165 CA LYS A 14 -7.122 -6.390 2.734 1.00 0.00 C ATOM 166 C LYS A 14 -5.632 -6.674 2.622 1.00 0.00 C ATOM 167 O LYS A 14 -5.232 -7.676 2.025 1.00 0.00 O ATOM 168 CB LYS A 14 -7.657 -6.798 4.123 1.00 0.00 C ATOM 169 CG LYS A 14 -7.824 -8.303 4.351 1.00 0.00 C ATOM 170 CD LYS A 14 -6.489 -9.026 4.445 1.00 0.00 C ATOM 171 CE LYS A 14 -6.650 -10.447 4.962 1.00 0.00 C ATOM 172 NZ LYS A 14 -7.130 -10.473 6.370 1.00 0.00 N ATOM 0 H LYS A 14 -7.261 -7.760 1.167 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.290 -5.319 2.626 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.980 -6.406 4.883 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.622 -6.316 4.277 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.389 -8.468 5.268 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.408 -8.729 3.535 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.018 -9.048 3.462 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.822 -8.472 5.106 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.354 -10.987 4.328 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.695 -10.969 4.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.926 -11.403 6.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.645 -9.733 6.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.156 -10.302 6.390 1.00 0.00 H new ATOM 186 N CYS A 15 -4.820 -5.797 3.188 1.00 0.00 N ATOM 187 CA CYS A 15 -3.376 -5.965 3.148 1.00 0.00 C ATOM 188 C CYS A 15 -2.958 -7.148 4.014 1.00 0.00 C ATOM 189 O CYS A 15 -3.310 -7.220 5.193 1.00 0.00 O ATOM 190 CB CYS A 15 -2.680 -4.695 3.635 1.00 0.00 C ATOM 191 SG CYS A 15 -3.187 -3.189 2.744 1.00 0.00 S ATOM 0 H CYS A 15 -5.135 -4.961 3.681 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.079 -6.158 2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.886 -4.564 4.697 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.602 -4.821 3.533 1.00 0.00 H new ATOM 196 N TYR A 16 -2.220 -8.075 3.425 1.00 0.00 N ATOM 197 CA TYR A 16 -1.760 -9.249 4.146 1.00 0.00 C ATOM 198 C TYR A 16 -0.475 -8.929 4.889 1.00 0.00 C ATOM 199 O TYR A 16 -0.298 -9.312 6.046 1.00 0.00 O ATOM 200 CB TYR A 16 -1.513 -10.406 3.181 1.00 0.00 C ATOM 201 CG TYR A 16 -1.456 -11.759 3.854 1.00 0.00 C ATOM 202 CD1 TYR A 16 -2.437 -12.147 4.760 1.00 0.00 C ATOM 203 CD2 TYR A 16 -0.426 -12.650 3.585 1.00 0.00 C ATOM 204 CE1 TYR A 16 -2.391 -13.381 5.377 1.00 0.00 C ATOM 205 CE2 TYR A 16 -0.374 -13.888 4.197 1.00 0.00 C ATOM 206 CZ TYR A 16 -1.358 -14.248 5.092 1.00 0.00 C ATOM 207 OH TYR A 16 -1.311 -15.480 5.704 1.00 0.00 O ATOM 0 H TYR A 16 -1.927 -8.036 2.449 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.531 -9.540 4.859 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.304 -10.417 2.431 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.575 -10.233 2.653 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.249 -11.471 4.985 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.348 -12.371 2.885 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.160 -13.666 6.079 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.434 -14.570 3.975 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.521 -15.970 5.393 1.00 0.00 H new ATOM 217 N THR A 17 0.420 -8.244 4.196 1.00 0.00 N ATOM 218 CA THR A 17 1.709 -7.878 4.748 1.00 0.00 C ATOM 219 C THR A 17 1.567 -6.880 5.902 1.00 0.00 C ATOM 220 O THR A 17 1.116 -5.738 5.719 1.00 0.00 O ATOM 221 CB THR A 17 2.604 -7.282 3.649 1.00 0.00 C ATOM 222 OG1 THR A 17 2.366 -7.972 2.415 1.00 0.00 O ATOM 223 CG2 THR A 17 4.070 -7.409 4.023 1.00 0.00 C ATOM 0 H THR A 17 0.272 -7.928 3.238 1.00 0.00 H new ATOM 0 HA THR A 17 2.170 -8.784 5.143 1.00 0.00 H new ATOM 0 HB THR A 17 2.363 -6.225 3.538 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.934 -7.592 1.713 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.686 -6.981 3.232 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.255 -6.876 4.955 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.323 -8.462 4.151 1.00 0.00 H new ATOM 231 N PRO A 18 1.960 -7.303 7.116 1.00 0.00 N ATOM 232 CA PRO A 18 1.883 -6.466 8.308 1.00 0.00 C ATOM 233 C PRO A 18 2.640 -5.160 8.133 1.00 0.00 C ATOM 234 O PRO A 18 3.788 -5.143 7.671 1.00 0.00 O ATOM 235 CB PRO A 18 2.525 -7.316 9.412 1.00 0.00 C ATOM 236 CG PRO A 18 3.243 -8.417 8.705 1.00 0.00 C ATOM 237 CD PRO A 18 2.506 -8.636 7.416 1.00 0.00 C ATOM 0 HA PRO A 18 0.855 -6.181 8.534 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.213 -6.722 10.014 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.770 -7.713 10.090 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.282 -8.147 8.518 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.253 -9.325 9.307 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.170 -8.987 6.626 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.717 -9.380 7.524 1.00 0.00 H new ATOM 245 N GLY A 19 1.988 -4.068 8.492 1.00 0.00 N ATOM 246 CA GLY A 19 2.600 -2.768 8.365 1.00 0.00 C ATOM 247 C GLY A 19 2.176 -2.045 7.102 1.00 0.00 C ATOM 248 O GLY A 19 2.453 -0.858 6.947 1.00 0.00 O ATOM 0 H GLY A 19 1.041 -4.060 8.871 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.338 -2.161 9.232 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.684 -2.879 8.369 1.00 0.00 H new ATOM 252 N CYS A 20 1.514 -2.747 6.189 1.00 0.00 N ATOM 253 CA CYS A 20 1.078 -2.116 4.951 1.00 0.00 C ATOM 254 C CYS A 20 -0.302 -1.499 5.105 1.00 0.00 C ATOM 255 O CYS A 20 -1.147 -2.005 5.841 1.00 0.00 O ATOM 256 CB CYS A 20 1.048 -3.107 3.798 1.00 0.00 C ATOM 257 SG CYS A 20 2.629 -3.941 3.472 1.00 0.00 S ATOM 0 H CYS A 20 1.272 -3.734 6.280 1.00 0.00 H new ATOM 0 HA CYS A 20 1.803 -1.333 4.728 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.290 -3.863 4.006 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.736 -2.583 2.895 1.00 0.00 H new ATOM 262 N SER A 21 -0.523 -0.408 4.396 1.00 0.00 N ATOM 263 CA SER A 21 -1.794 0.287 4.430 1.00 0.00 C ATOM 264 C SER A 21 -2.289 0.524 3.007 1.00 0.00 C ATOM 265 O SER A 21 -1.489 0.770 2.100 1.00 0.00 O ATOM 266 CB SER A 21 -1.644 1.615 5.169 1.00 0.00 C ATOM 267 OG SER A 21 -1.066 1.418 6.448 1.00 0.00 O ATOM 0 H SER A 21 0.171 0.019 3.783 1.00 0.00 H new ATOM 0 HA SER A 21 -2.524 -0.325 4.960 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.022 2.293 4.585 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.620 2.089 5.275 1.00 0.00 H new ATOM 0 HG SER A 21 -0.977 2.281 6.903 1.00 0.00 H new ATOM 273 N CYS A 22 -3.599 0.443 2.813 1.00 0.00 N ATOM 274 CA CYS A 22 -4.205 0.649 1.500 1.00 0.00 C ATOM 275 C CYS A 22 -4.240 2.143 1.163 1.00 0.00 C ATOM 276 O CYS A 22 -5.286 2.703 0.839 1.00 0.00 O ATOM 277 CB CYS A 22 -5.619 0.056 1.477 1.00 0.00 C ATOM 278 SG CYS A 22 -6.380 -0.026 -0.179 1.00 0.00 S ATOM 0 H CYS A 22 -4.269 0.234 3.554 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.603 0.141 0.746 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.584 -0.949 1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.259 0.651 2.128 1.00 0.00 H new ATOM 283 N SER A 23 -3.085 2.785 1.264 1.00 0.00 N ATOM 284 CA SER A 23 -2.964 4.211 0.997 1.00 0.00 C ATOM 285 C SER A 23 -2.613 4.467 -0.466 1.00 0.00 C ATOM 286 O SER A 23 -2.258 5.582 -0.845 1.00 0.00 O ATOM 287 CB SER A 23 -1.891 4.810 1.906 1.00 0.00 C ATOM 288 OG SER A 23 -2.058 4.365 3.243 1.00 0.00 O ATOM 0 H SER A 23 -2.210 2.335 1.532 1.00 0.00 H new ATOM 0 HA SER A 23 -3.924 4.686 1.201 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.902 4.527 1.545 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.944 5.898 1.871 1.00 0.00 H new ATOM 0 HG SER A 23 -1.361 4.758 3.808 1.00 0.00 H new ATOM 294 N LYS A 24 -2.712 3.423 -1.278 1.00 0.00 N ATOM 295 CA LYS A 24 -2.409 3.506 -2.703 1.00 0.00 C ATOM 296 C LYS A 24 -3.309 2.544 -3.462 1.00 0.00 C ATOM 297 O LYS A 24 -2.829 1.710 -4.228 1.00 0.00 O ATOM 298 CB LYS A 24 -0.939 3.155 -2.977 1.00 0.00 C ATOM 299 CG LYS A 24 0.075 4.099 -2.343 1.00 0.00 C ATOM 300 CD LYS A 24 0.067 5.467 -3.004 1.00 0.00 C ATOM 301 CE LYS A 24 1.050 6.414 -2.333 1.00 0.00 C ATOM 302 NZ LYS A 24 2.454 5.923 -2.424 1.00 0.00 N ATOM 0 H LYS A 24 -3.004 2.496 -0.969 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.584 4.529 -3.036 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.748 2.145 -2.615 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.778 3.143 -4.055 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.145 4.208 -1.281 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.072 3.665 -2.419 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.321 5.364 -4.059 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.937 5.889 -2.957 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.980 7.397 -2.798 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.777 6.536 -1.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.101 6.734 -2.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.684 5.369 -1.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.558 5.323 -3.267 1.00 0.00 H new ATOM 316 N TYR A 25 -4.613 2.656 -3.217 1.00 0.00 N ATOM 317 CA TYR A 25 -5.615 1.795 -3.848 1.00 0.00 C ATOM 318 C TYR A 25 -5.384 1.696 -5.359 1.00 0.00 C ATOM 319 O TYR A 25 -5.080 2.692 -6.012 1.00 0.00 O ATOM 320 CB TYR A 25 -7.018 2.348 -3.565 1.00 0.00 C ATOM 321 CG TYR A 25 -8.139 1.372 -3.855 1.00 0.00 C ATOM 322 CD1 TYR A 25 -8.257 0.188 -3.135 1.00 0.00 C ATOM 323 CD2 TYR A 25 -9.074 1.630 -4.849 1.00 0.00 C ATOM 324 CE1 TYR A 25 -9.274 -0.709 -3.399 1.00 0.00 C ATOM 325 CE2 TYR A 25 -10.095 0.739 -5.118 1.00 0.00 C ATOM 326 CZ TYR A 25 -10.191 -0.429 -4.390 1.00 0.00 C ATOM 327 OH TYR A 25 -11.203 -1.320 -4.657 1.00 0.00 O ATOM 0 H TYR A 25 -5.006 3.345 -2.576 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.525 0.793 -3.428 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.074 2.648 -2.519 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.170 3.247 -4.163 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.542 -0.034 -2.357 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.002 2.543 -5.422 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.350 -1.625 -2.832 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.814 0.956 -5.894 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.763 -0.972 -5.382 1.00 0.00 H new ATOM 337 N PRO A 26 -5.504 0.484 -5.933 1.00 0.00 N ATOM 338 CA PRO A 26 -5.862 -0.730 -5.206 1.00 0.00 C ATOM 339 C PRO A 26 -4.661 -1.548 -4.723 1.00 0.00 C ATOM 340 O PRO A 26 -4.696 -2.780 -4.737 1.00 0.00 O ATOM 341 CB PRO A 26 -6.642 -1.501 -6.265 1.00 0.00 C ATOM 342 CG PRO A 26 -5.991 -1.136 -7.564 1.00 0.00 C ATOM 343 CD PRO A 26 -5.320 0.206 -7.366 1.00 0.00 C ATOM 0 HA PRO A 26 -6.405 -0.512 -4.286 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.594 -2.575 -6.087 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.696 -1.224 -6.260 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -5.261 -1.892 -7.855 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -6.730 -1.083 -8.363 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.264 0.168 -7.634 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.778 0.977 -7.985 1.00 0.00 H new ATOM 351 N LEU A 27 -3.608 -0.874 -4.287 1.00 0.00 N ATOM 352 CA LEU A 27 -2.414 -1.551 -3.800 1.00 0.00 C ATOM 353 C LEU A 27 -2.106 -1.167 -2.361 1.00 0.00 C ATOM 354 O LEU A 27 -2.485 -0.095 -1.887 1.00 0.00 O ATOM 355 CB LEU A 27 -1.217 -1.230 -4.689 1.00 0.00 C ATOM 356 CG LEU A 27 -1.315 -1.797 -6.095 1.00 0.00 C ATOM 357 CD1 LEU A 27 -0.303 -1.131 -7.013 1.00 0.00 C ATOM 358 CD2 LEU A 27 -1.109 -3.303 -6.079 1.00 0.00 C ATOM 0 H LEU A 27 -3.555 0.144 -4.260 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.608 -2.623 -3.833 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.106 -0.148 -4.753 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.314 -1.616 -4.216 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.314 -1.590 -6.478 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.389 -1.551 -8.015 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.496 -0.059 -7.051 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.703 -1.305 -6.632 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.183 -3.691 -7.095 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.123 -3.531 -5.674 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.873 -3.768 -5.457 1.00 0.00 H new ATOM 370 N CYS A 28 -1.412 -2.055 -1.679 1.00 0.00 N ATOM 371 CA CYS A 28 -1.030 -1.828 -0.294 1.00 0.00 C ATOM 372 C CYS A 28 0.389 -1.289 -0.219 1.00 0.00 C ATOM 373 O CYS A 28 1.324 -1.886 -0.752 1.00 0.00 O ATOM 374 CB CYS A 28 -1.147 -3.118 0.511 1.00 0.00 C ATOM 375 SG CYS A 28 -2.863 -3.655 0.796 1.00 0.00 S ATOM 0 H CYS A 28 -1.098 -2.947 -2.061 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.708 -1.090 0.134 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.610 -3.910 -0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.655 -2.980 1.474 1.00 0.00 H new ATOM 380 N ALA A 29 0.541 -0.157 0.440 1.00 0.00 N ATOM 381 CA ALA A 29 1.837 0.471 0.584 1.00 0.00 C ATOM 382 C ALA A 29 2.446 0.171 1.945 1.00 0.00 C ATOM 383 O ALA A 29 1.795 0.334 2.979 1.00 0.00 O ATOM 384 CB ALA A 29 1.712 1.972 0.382 1.00 0.00 C ATOM 0 H ALA A 29 -0.224 0.349 0.887 1.00 0.00 H new ATOM 0 HA ALA A 29 2.501 0.061 -0.177 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.692 2.437 0.492 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.325 2.174 -0.617 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.030 2.384 1.126 1.00 0.00 H new ATOM 390 N LYS A 30 3.704 -0.231 1.941 1.00 0.00 N ATOM 391 CA LYS A 30 4.423 -0.514 3.167 1.00 0.00 C ATOM 392 C LYS A 30 5.043 0.779 3.650 1.00 0.00 C ATOM 393 O LYS A 30 6.163 1.122 3.270 1.00 0.00 O ATOM 394 CB LYS A 30 5.493 -1.586 2.938 1.00 0.00 C ATOM 395 CG LYS A 30 6.207 -2.037 4.205 1.00 0.00 C ATOM 396 CD LYS A 30 5.223 -2.361 5.315 1.00 0.00 C ATOM 397 CE LYS A 30 5.888 -3.108 6.458 1.00 0.00 C ATOM 398 NZ LYS A 30 6.101 -4.544 6.131 1.00 0.00 N ATOM 0 H LYS A 30 4.252 -0.370 1.092 1.00 0.00 H new ATOM 0 HA LYS A 30 3.740 -0.904 3.921 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.028 -2.453 2.468 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.232 -1.201 2.235 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.814 -2.916 3.988 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.888 -1.254 4.538 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.783 -1.438 5.692 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.407 -2.962 4.914 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.846 -2.642 6.688 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.271 -3.027 7.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.028 -4.848 6.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.353 -5.115 6.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.070 -4.673 5.100 1.00 0.00 H new ATOM 412 N ASN A 31 4.273 1.511 4.442 1.00 0.00 N ATOM 413 CA ASN A 31 4.687 2.808 4.959 1.00 0.00 C ATOM 414 C ASN A 31 4.884 3.772 3.789 1.00 0.00 C ATOM 415 O ASN A 31 5.822 4.562 3.752 1.00 0.00 O ATOM 416 CB ASN A 31 5.966 2.690 5.803 1.00 0.00 C ATOM 417 CG ASN A 31 6.106 3.808 6.826 1.00 0.00 C ATOM 418 OD1 ASN A 31 6.152 4.986 6.486 1.00 0.00 O ATOM 419 ND2 ASN A 31 6.175 3.440 8.096 1.00 0.00 N ATOM 0 H ASN A 31 3.343 1.222 4.745 1.00 0.00 H new ATOM 0 HA ASN A 31 3.908 3.195 5.616 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.967 1.730 6.319 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.833 2.698 5.143 1.00 0.00 H new ATOM 0 HD21 ASN A 31 6.269 4.145 8.827 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.134 2.451 8.343 1.00 0.00 H new