USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 CYS H1 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -65:sc= 1.17 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN :FLIP amide:sc= -0.0648 F(o=-1.5,f=-0.065) USER MOD Single : A 26 TYR OH : rot -69:sc= 1.01 USER MOD Single : A 27 ASN : amide:sc= -0.141 X(o=-0.14,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.063 2.907 -3.331 1.00 0.00 N ATOM 2 CA CYS A 1 4.568 1.564 -3.558 1.00 0.00 C ATOM 3 C CYS A 1 3.747 0.839 -4.611 1.00 0.00 C ATOM 4 O CYS A 1 2.641 1.256 -4.951 1.00 0.00 O ATOM 5 CB CYS A 1 4.582 0.765 -2.266 1.00 0.00 C ATOM 6 SG CYS A 1 6.047 1.065 -1.216 1.00 0.00 S ATOM 0 H3 CYS A 1 4.643 3.378 -2.607 1.00 0.00 H new ATOM 0 HA CYS A 1 5.591 1.655 -3.923 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.685 1.003 -1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.533 -0.297 -2.508 1.00 0.00 H new ATOM 11 N ALA A 2 4.301 -0.248 -5.128 1.00 0.00 N ATOM 12 CA ALA A 2 3.633 -1.031 -6.156 1.00 0.00 C ATOM 13 C ALA A 2 2.731 -2.098 -5.553 1.00 0.00 C ATOM 14 O ALA A 2 2.708 -3.239 -6.013 1.00 0.00 O ATOM 15 CB ALA A 2 4.658 -1.656 -7.091 1.00 0.00 C ATOM 0 H ALA A 2 5.214 -0.608 -4.851 1.00 0.00 H new ATOM 0 HA ALA A 2 2.998 -0.357 -6.730 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.145 -2.239 -7.856 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.244 -0.869 -7.567 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.321 -2.308 -6.521 1.00 0.00 H new ATOM 21 N GLU A 3 1.978 -1.714 -4.537 1.00 0.00 N ATOM 22 CA GLU A 3 1.056 -2.620 -3.873 1.00 0.00 C ATOM 23 C GLU A 3 -0.151 -1.852 -3.366 1.00 0.00 C ATOM 24 O GLU A 3 -0.029 -0.718 -2.893 1.00 0.00 O ATOM 25 CB GLU A 3 1.718 -3.345 -2.691 1.00 0.00 C ATOM 26 CG GLU A 3 2.680 -4.458 -3.081 1.00 0.00 C ATOM 27 CD GLU A 3 3.095 -5.307 -1.891 1.00 0.00 C ATOM 28 OE1 GLU A 3 3.543 -4.735 -0.879 1.00 0.00 O ATOM 29 OE2 GLU A 3 2.995 -6.545 -1.961 1.00 0.00 O ATOM 0 H GLU A 3 1.988 -0.770 -4.150 1.00 0.00 H new ATOM 0 HA GLU A 3 0.750 -3.366 -4.606 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.257 -2.613 -2.090 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.937 -3.765 -2.057 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.211 -5.094 -3.832 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.567 -4.023 -3.541 1.00 0.00 H new ATOM 36 N SER A 4 -1.306 -2.478 -3.447 1.00 0.00 N ATOM 37 CA SER A 4 -2.535 -1.883 -2.973 1.00 0.00 C ATOM 38 C SER A 4 -3.124 -2.779 -1.899 1.00 0.00 C ATOM 39 O SER A 4 -3.240 -3.987 -2.085 1.00 0.00 O ATOM 40 CB SER A 4 -3.513 -1.679 -4.128 1.00 0.00 C ATOM 41 OG SER A 4 -3.427 -2.739 -5.064 1.00 0.00 O ATOM 0 H SER A 4 -1.418 -3.411 -3.843 1.00 0.00 H new ATOM 0 HA SER A 4 -2.333 -0.900 -2.547 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.530 -1.614 -3.740 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.300 -0.733 -4.625 1.00 0.00 H new ATOM 0 HG SER A 4 -4.064 -2.585 -5.792 1.00 0.00 H new ATOM 47 N CYS A 5 -3.464 -2.197 -0.767 1.00 0.00 N ATOM 48 CA CYS A 5 -4.005 -2.975 0.335 1.00 0.00 C ATOM 49 C CYS A 5 -5.517 -3.098 0.258 1.00 0.00 C ATOM 50 O CYS A 5 -6.151 -3.599 1.190 1.00 0.00 O ATOM 51 CB CYS A 5 -3.571 -2.381 1.674 1.00 0.00 C ATOM 52 SG CYS A 5 -3.914 -0.602 1.858 1.00 0.00 S ATOM 0 H CYS A 5 -3.378 -1.197 -0.584 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.599 -3.983 0.254 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.075 -2.920 2.476 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.501 -2.547 1.801 1.00 0.00 H new ATOM 57 N VAL A 6 -6.069 -2.643 -0.869 1.00 0.00 N ATOM 58 CA VAL A 6 -7.511 -2.663 -1.141 1.00 0.00 C ATOM 59 C VAL A 6 -8.217 -3.867 -0.513 1.00 0.00 C ATOM 60 O VAL A 6 -9.232 -3.711 0.165 1.00 0.00 O ATOM 61 CB VAL A 6 -7.794 -2.656 -2.661 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.284 -2.525 -2.934 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.030 -1.534 -3.346 1.00 0.00 C ATOM 0 H VAL A 6 -5.520 -2.244 -1.631 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.910 -1.757 -0.684 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.452 -3.607 -3.070 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.458 -2.522 -4.010 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.812 -3.365 -2.483 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.652 -1.593 -2.505 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.244 -1.548 -4.415 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.337 -0.576 -2.927 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.960 -1.673 -3.188 1.00 0.00 H new ATOM 73 N TYR A 7 -7.675 -5.057 -0.733 1.00 0.00 N ATOM 74 CA TYR A 7 -8.263 -6.272 -0.182 1.00 0.00 C ATOM 75 C TYR A 7 -7.255 -7.085 0.628 1.00 0.00 C ATOM 76 O TYR A 7 -7.606 -8.132 1.166 1.00 0.00 O ATOM 77 CB TYR A 7 -8.803 -7.156 -1.308 1.00 0.00 C ATOM 78 CG TYR A 7 -10.248 -6.892 -1.683 1.00 0.00 C ATOM 79 CD1 TYR A 7 -10.682 -5.621 -2.034 1.00 0.00 C ATOM 80 CD2 TYR A 7 -11.177 -7.925 -1.689 1.00 0.00 C ATOM 81 CE1 TYR A 7 -11.999 -5.386 -2.380 1.00 0.00 C ATOM 82 CE2 TYR A 7 -12.496 -7.699 -2.033 1.00 0.00 C ATOM 83 CZ TYR A 7 -12.902 -6.427 -2.378 1.00 0.00 C ATOM 84 OH TYR A 7 -14.213 -6.197 -2.723 1.00 0.00 O ATOM 0 H TYR A 7 -6.832 -5.208 -1.287 1.00 0.00 H new ATOM 0 HA TYR A 7 -9.069 -5.958 0.481 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -8.181 -7.015 -2.192 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.704 -8.200 -1.011 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.978 -4.802 -2.037 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -10.863 -8.923 -1.420 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -12.319 -4.391 -2.651 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -13.205 -8.514 -2.032 1.00 0.00 H new ATOM 0 HH TYR A 7 -14.717 -7.036 -2.672 1.00 0.00 H new ATOM 94 N ILE A 8 -6.012 -6.617 0.704 1.00 0.00 N ATOM 95 CA ILE A 8 -4.963 -7.346 1.437 1.00 0.00 C ATOM 96 C ILE A 8 -3.836 -6.424 1.880 1.00 0.00 C ATOM 97 O ILE A 8 -3.446 -5.525 1.150 1.00 0.00 O ATOM 98 CB ILE A 8 -4.328 -8.481 0.586 1.00 0.00 C ATOM 99 CG1 ILE A 8 -4.106 -8.013 -0.859 1.00 0.00 C ATOM 100 CG2 ILE A 8 -5.171 -9.749 0.627 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.389 -9.026 -1.726 1.00 0.00 C ATOM 0 H ILE A 8 -5.701 -5.746 0.274 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.466 -7.772 2.305 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.358 -8.722 1.021 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.072 -7.782 -1.309 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.531 -7.087 -0.847 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.697 -10.521 0.021 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.255 -10.097 1.657 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.165 -9.538 0.233 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.269 -8.624 -2.732 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.408 -9.239 -1.301 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.973 -9.945 -1.770 1.00 0.00 H new ATOM 113 N PRO A 9 -3.287 -6.649 3.083 1.00 0.00 N ATOM 114 CA PRO A 9 -2.185 -5.841 3.621 1.00 0.00 C ATOM 115 C PRO A 9 -0.922 -5.928 2.763 1.00 0.00 C ATOM 116 O PRO A 9 -0.651 -6.956 2.140 1.00 0.00 O ATOM 117 CB PRO A 9 -1.927 -6.448 5.007 1.00 0.00 C ATOM 118 CG PRO A 9 -3.155 -7.230 5.327 1.00 0.00 C ATOM 119 CD PRO A 9 -3.684 -7.718 4.011 1.00 0.00 C ATOM 0 HA PRO A 9 -2.442 -4.782 3.647 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.044 -7.087 4.999 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.750 -5.671 5.750 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.925 -8.064 5.990 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.891 -6.610 5.839 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.250 -8.678 3.732 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.765 -7.852 4.035 1.00 0.00 H new ATOM 127 N CYS A 10 -0.161 -4.837 2.739 1.00 0.00 N ATOM 128 CA CYS A 10 1.078 -4.759 1.967 1.00 0.00 C ATOM 129 C CYS A 10 2.035 -5.877 2.368 1.00 0.00 C ATOM 130 O CYS A 10 2.177 -6.179 3.554 1.00 0.00 O ATOM 131 CB CYS A 10 1.744 -3.402 2.201 1.00 0.00 C ATOM 132 SG CYS A 10 0.594 -1.993 2.075 1.00 0.00 S ATOM 0 H CYS A 10 -0.384 -3.984 3.252 1.00 0.00 H new ATOM 0 HA CYS A 10 0.837 -4.872 0.910 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.204 -3.398 3.189 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.547 -3.271 1.476 1.00 0.00 H new ATOM 137 N THR A 11 2.683 -6.493 1.389 1.00 0.00 N ATOM 138 CA THR A 11 3.609 -7.573 1.672 1.00 0.00 C ATOM 139 C THR A 11 5.030 -7.218 1.230 1.00 0.00 C ATOM 140 O THR A 11 5.916 -7.025 2.063 1.00 0.00 O ATOM 141 CB THR A 11 3.160 -8.878 0.985 1.00 0.00 C ATOM 142 OG1 THR A 11 1.797 -9.163 1.330 1.00 0.00 O ATOM 143 CG2 THR A 11 4.041 -10.048 1.400 1.00 0.00 C ATOM 0 H THR A 11 2.584 -6.264 0.400 1.00 0.00 H new ATOM 0 HA THR A 11 3.610 -7.724 2.751 1.00 0.00 H new ATOM 0 HB THR A 11 3.250 -8.742 -0.093 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.515 -9.992 0.890 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.701 -10.955 0.900 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.074 -9.844 1.118 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.980 -10.184 2.480 1.00 0.00 H new ATOM 151 N VAL A 12 5.244 -7.114 -0.074 1.00 0.00 N ATOM 152 CA VAL A 12 6.562 -6.778 -0.596 1.00 0.00 C ATOM 153 C VAL A 12 6.998 -5.407 -0.103 1.00 0.00 C ATOM 154 O VAL A 12 8.050 -5.245 0.522 1.00 0.00 O ATOM 155 CB VAL A 12 6.581 -6.766 -2.141 1.00 0.00 C ATOM 156 CG1 VAL A 12 8.004 -6.632 -2.663 1.00 0.00 C ATOM 157 CG2 VAL A 12 5.914 -8.009 -2.708 1.00 0.00 C ATOM 0 H VAL A 12 4.528 -7.256 -0.786 1.00 0.00 H new ATOM 0 HA VAL A 12 7.247 -7.546 -0.237 1.00 0.00 H new ATOM 0 HB VAL A 12 6.011 -5.899 -2.475 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.993 -6.626 -3.753 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.439 -5.701 -2.299 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.601 -7.473 -2.311 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.942 -7.973 -3.797 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.443 -8.896 -2.361 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.877 -8.050 -2.373 1.00 0.00 H new ATOM 167 N THR A 13 6.169 -4.421 -0.377 1.00 0.00 N ATOM 168 CA THR A 13 6.447 -3.057 0.016 1.00 0.00 C ATOM 169 C THR A 13 6.408 -2.882 1.530 1.00 0.00 C ATOM 170 O THR A 13 6.759 -1.820 2.048 1.00 0.00 O ATOM 171 CB THR A 13 5.471 -2.087 -0.665 1.00 0.00 C ATOM 172 OG1 THR A 13 4.151 -2.233 -0.127 1.00 0.00 O ATOM 173 CG2 THR A 13 5.446 -2.354 -2.165 1.00 0.00 C ATOM 0 H THR A 13 5.288 -4.542 -0.876 1.00 0.00 H new ATOM 0 HA THR A 13 7.460 -2.824 -0.314 1.00 0.00 H new ATOM 0 HB THR A 13 5.810 -1.068 -0.480 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.808 -3.126 -0.340 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.752 -1.664 -2.646 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.445 -2.210 -2.577 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.123 -3.379 -2.347 1.00 0.00 H new ATOM 181 N ALA A 14 6.021 -3.937 2.241 1.00 0.00 N ATOM 182 CA ALA A 14 5.989 -3.887 3.689 1.00 0.00 C ATOM 183 C ALA A 14 7.409 -3.795 4.211 1.00 0.00 C ATOM 184 O ALA A 14 7.675 -3.103 5.191 1.00 0.00 O ATOM 185 CB ALA A 14 5.274 -5.094 4.273 1.00 0.00 C ATOM 0 H ALA A 14 5.729 -4.827 1.837 1.00 0.00 H new ATOM 0 HA ALA A 14 5.428 -3.005 3.999 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.269 -5.023 5.361 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.248 -5.121 3.907 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.791 -6.005 3.971 1.00 0.00 H new ATOM 191 N LEU A 15 8.336 -4.474 3.526 1.00 0.00 N ATOM 192 CA LEU A 15 9.738 -4.430 3.927 1.00 0.00 C ATOM 193 C LEU A 15 10.308 -3.047 3.635 1.00 0.00 C ATOM 194 O LEU A 15 11.298 -2.627 4.231 1.00 0.00 O ATOM 195 CB LEU A 15 10.559 -5.544 3.249 1.00 0.00 C ATOM 196 CG LEU A 15 10.719 -5.458 1.725 1.00 0.00 C ATOM 197 CD1 LEU A 15 11.932 -4.621 1.348 1.00 0.00 C ATOM 198 CD2 LEU A 15 10.831 -6.853 1.128 1.00 0.00 C ATOM 0 H LEU A 15 8.142 -5.049 2.707 1.00 0.00 H new ATOM 0 HA LEU A 15 9.802 -4.613 5.000 1.00 0.00 H new ATOM 0 HB2 LEU A 15 11.554 -5.552 3.695 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.095 -6.501 3.488 1.00 0.00 H new ATOM 0 HG LEU A 15 9.834 -4.970 1.318 1.00 0.00 H new ATOM 0 HD11 LEU A 15 12.021 -4.577 0.262 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.815 -3.612 1.743 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.831 -5.073 1.768 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.944 -6.778 0.046 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.699 -7.360 1.549 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.930 -7.421 1.360 1.00 0.00 H new ATOM 210 N LEU A 16 9.649 -2.335 2.725 1.00 0.00 N ATOM 211 CA LEU A 16 10.057 -0.982 2.362 1.00 0.00 C ATOM 212 C LEU A 16 9.539 0.010 3.395 1.00 0.00 C ATOM 213 O LEU A 16 10.044 1.126 3.515 1.00 0.00 O ATOM 214 CB LEU A 16 9.531 -0.601 0.976 1.00 0.00 C ATOM 215 CG LEU A 16 9.980 -1.510 -0.170 1.00 0.00 C ATOM 216 CD1 LEU A 16 9.276 -1.124 -1.461 1.00 0.00 C ATOM 217 CD2 LEU A 16 11.489 -1.435 -0.349 1.00 0.00 C ATOM 0 H LEU A 16 8.828 -2.674 2.224 1.00 0.00 H new ATOM 0 HA LEU A 16 11.146 -0.951 2.338 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.441 -0.597 1.008 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.847 0.418 0.754 1.00 0.00 H new ATOM 0 HG LEU A 16 9.711 -2.536 0.079 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.607 -1.780 -2.266 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.198 -1.223 -1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.518 -0.091 -1.712 1.00 0.00 H new ATOM 0 HD21 LEU A 16 11.791 -2.088 -1.168 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.778 -0.409 -0.577 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.981 -1.755 0.570 1.00 0.00 H new ATOM 229 N GLY A 17 8.519 -0.411 4.131 1.00 0.00 N ATOM 230 CA GLY A 17 7.929 0.436 5.147 1.00 0.00 C ATOM 231 C GLY A 17 6.617 1.049 4.700 1.00 0.00 C ATOM 232 O GLY A 17 6.021 1.846 5.422 1.00 0.00 O ATOM 0 H GLY A 17 8.088 -1.331 4.041 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.764 -0.149 6.052 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.629 1.231 5.404 1.00 0.00 H new ATOM 236 N CYS A 18 6.154 0.672 3.511 1.00 0.00 N ATOM 237 CA CYS A 18 4.897 1.196 2.994 1.00 0.00 C ATOM 238 C CYS A 18 3.716 0.718 3.817 1.00 0.00 C ATOM 239 O CYS A 18 3.469 -0.481 3.954 1.00 0.00 O ATOM 240 CB CYS A 18 4.707 0.843 1.522 1.00 0.00 C ATOM 241 SG CYS A 18 5.347 2.109 0.373 1.00 0.00 S ATOM 0 H CYS A 18 6.627 0.012 2.894 1.00 0.00 H new ATOM 0 HA CYS A 18 4.945 2.282 3.075 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.205 -0.105 1.318 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.645 0.693 1.328 1.00 0.00 H new ATOM 246 N SER A 19 2.999 1.680 4.369 1.00 0.00 N ATOM 247 CA SER A 19 1.840 1.406 5.194 1.00 0.00 C ATOM 248 C SER A 19 0.556 1.539 4.385 1.00 0.00 C ATOM 249 O SER A 19 0.509 2.267 3.391 1.00 0.00 O ATOM 250 CB SER A 19 1.822 2.364 6.384 1.00 0.00 C ATOM 251 OG SER A 19 3.049 2.307 7.092 1.00 0.00 O ATOM 0 H SER A 19 3.205 2.673 4.257 1.00 0.00 H new ATOM 0 HA SER A 19 1.902 0.381 5.559 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.644 3.381 6.035 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.999 2.108 7.051 1.00 0.00 H new ATOM 0 HG SER A 19 3.019 2.928 7.849 1.00 0.00 H new ATOM 257 N CYS A 20 -0.477 0.828 4.813 1.00 0.00 N ATOM 258 CA CYS A 20 -1.764 0.860 4.137 1.00 0.00 C ATOM 259 C CYS A 20 -2.490 2.172 4.418 1.00 0.00 C ATOM 260 O CYS A 20 -2.816 2.479 5.563 1.00 0.00 O ATOM 261 CB CYS A 20 -2.625 -0.321 4.592 1.00 0.00 C ATOM 262 SG CYS A 20 -4.286 -0.381 3.840 1.00 0.00 S ATOM 0 H CYS A 20 -0.447 0.219 5.630 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.590 0.785 3.064 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.101 -1.248 4.358 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.732 -0.280 5.676 1.00 0.00 H new ATOM 267 N SER A 21 -2.743 2.933 3.367 1.00 0.00 N ATOM 268 CA SER A 21 -3.436 4.202 3.479 1.00 0.00 C ATOM 269 C SER A 21 -4.192 4.460 2.184 1.00 0.00 C ATOM 270 O SER A 21 -3.634 4.298 1.107 1.00 0.00 O ATOM 271 CB SER A 21 -2.445 5.335 3.759 1.00 0.00 C ATOM 272 OG SER A 21 -3.119 6.555 4.021 1.00 0.00 O ATOM 0 H SER A 21 -2.474 2.688 2.414 1.00 0.00 H new ATOM 0 HA SER A 21 -4.138 4.163 4.312 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.820 5.072 4.612 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.781 5.460 2.904 1.00 0.00 H new ATOM 0 HG SER A 21 -2.462 7.260 4.198 1.00 0.00 H new ATOM 278 N ASN A 22 -5.468 4.824 2.292 1.00 0.00 N ATOM 279 CA ASN A 22 -6.308 5.073 1.113 1.00 0.00 C ATOM 280 C ASN A 22 -6.381 3.807 0.257 1.00 0.00 C ATOM 281 O ASN A 22 -6.549 3.858 -0.959 1.00 0.00 O ATOM 282 CB ASN A 22 -5.750 6.250 0.300 1.00 0.00 C ATOM 283 CG ASN A 22 -6.769 6.901 -0.629 1.00 0.00 C ATOM 284 OD1 ASN A 22 -8.000 6.409 -0.631 1.00 0.00 O flip ATOM 285 ND2 ASN A 22 -6.448 7.851 -1.339 1.00 0.00 N flip ATOM 0 H ASN A 22 -5.947 4.954 3.183 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.315 5.334 1.438 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.367 7.004 0.988 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.905 5.900 -0.293 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.492 8.206 -1.314 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.137 8.285 -1.953 1.00 0.00 H new ATOM 292 N ARG A 23 -6.246 2.669 0.935 1.00 0.00 N ATOM 293 CA ARG A 23 -6.282 1.342 0.311 1.00 0.00 C ATOM 294 C ARG A 23 -5.065 1.091 -0.589 1.00 0.00 C ATOM 295 O ARG A 23 -5.060 0.157 -1.392 1.00 0.00 O ATOM 296 CB ARG A 23 -7.586 1.132 -0.469 1.00 0.00 C ATOM 297 CG ARG A 23 -8.816 1.013 0.421 1.00 0.00 C ATOM 298 CD ARG A 23 -8.763 -0.239 1.285 1.00 0.00 C ATOM 299 NE ARG A 23 -9.910 -0.345 2.187 1.00 0.00 N ATOM 300 CZ ARG A 23 -10.147 -1.405 2.964 1.00 0.00 C ATOM 301 NH1 ARG A 23 -9.349 -2.468 2.908 1.00 0.00 N ATOM 302 NH2 ARG A 23 -11.195 -1.411 3.781 1.00 0.00 N ATOM 0 H ARG A 23 -6.107 2.639 1.945 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.243 0.612 1.120 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.726 1.965 -1.158 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.497 0.230 -1.074 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.891 1.893 1.059 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.713 0.991 -0.198 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.727 -1.119 0.643 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.844 -0.234 1.870 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.566 0.435 2.225 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.553 -2.475 2.270 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.533 -3.276 3.503 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.820 -0.605 3.815 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.375 -2.221 4.374 1.00 0.00 H new ATOM 316 N VAL A 24 -4.021 1.893 -0.422 1.00 0.00 N ATOM 317 CA VAL A 24 -2.794 1.729 -1.192 1.00 0.00 C ATOM 318 C VAL A 24 -1.584 1.826 -0.270 1.00 0.00 C ATOM 319 O VAL A 24 -1.639 2.475 0.775 1.00 0.00 O ATOM 320 CB VAL A 24 -2.656 2.764 -2.340 1.00 0.00 C ATOM 321 CG1 VAL A 24 -3.734 2.551 -3.392 1.00 0.00 C ATOM 322 CG2 VAL A 24 -2.705 4.190 -1.810 1.00 0.00 C ATOM 0 H VAL A 24 -4.000 2.667 0.242 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.842 0.742 -1.652 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.682 2.612 -2.805 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -3.617 3.288 -4.187 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.641 1.549 -3.810 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -4.717 2.664 -2.934 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.606 4.890 -2.640 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.656 4.358 -1.305 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.888 4.344 -1.105 1.00 0.00 H new ATOM 332 N CYS A 25 -0.502 1.166 -0.638 1.00 0.00 N ATOM 333 CA CYS A 25 0.702 1.184 0.174 1.00 0.00 C ATOM 334 C CYS A 25 1.509 2.448 -0.119 1.00 0.00 C ATOM 335 O CYS A 25 1.885 2.708 -1.266 1.00 0.00 O ATOM 336 CB CYS A 25 1.515 -0.080 -0.095 1.00 0.00 C ATOM 337 SG CYS A 25 0.537 -1.607 0.086 1.00 0.00 S ATOM 0 H CYS A 25 -0.431 0.612 -1.491 1.00 0.00 H new ATOM 0 HA CYS A 25 0.438 1.199 1.231 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.924 -0.034 -1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.362 -0.114 0.591 1.00 0.00 H new ATOM 342 N TYR A 26 1.742 3.249 0.915 1.00 0.00 N ATOM 343 CA TYR A 26 2.465 4.505 0.759 1.00 0.00 C ATOM 344 C TYR A 26 3.442 4.731 1.904 1.00 0.00 C ATOM 345 O TYR A 26 3.142 4.436 3.062 1.00 0.00 O ATOM 346 CB TYR A 26 1.462 5.660 0.694 1.00 0.00 C ATOM 347 CG TYR A 26 2.071 7.001 0.354 1.00 0.00 C ATOM 348 CD1 TYR A 26 2.583 7.250 -0.912 1.00 0.00 C ATOM 349 CD2 TYR A 26 2.133 8.017 1.299 1.00 0.00 C ATOM 350 CE1 TYR A 26 3.139 8.473 -1.228 1.00 0.00 C ATOM 351 CE2 TYR A 26 2.688 9.244 0.990 1.00 0.00 C ATOM 352 CZ TYR A 26 3.190 9.467 -0.274 1.00 0.00 C ATOM 353 OH TYR A 26 3.747 10.685 -0.584 1.00 0.00 O ATOM 0 H TYR A 26 1.441 3.051 1.869 1.00 0.00 H new ATOM 0 HA TYR A 26 3.041 4.458 -0.165 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.701 5.422 -0.049 1.00 0.00 H new ATOM 0 HB3 TYR A 26 0.955 5.739 1.656 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.546 6.474 -1.662 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.741 7.845 2.291 1.00 0.00 H new ATOM 0 HE1 TYR A 26 3.532 8.651 -2.218 1.00 0.00 H new ATOM 0 HE2 TYR A 26 2.728 10.025 1.735 1.00 0.00 H new ATOM 0 HH TYR A 26 4.713 10.580 -0.711 1.00 0.00 H new ATOM 363 N ASN A 27 4.608 5.262 1.561 1.00 0.00 N ATOM 364 CA ASN A 27 5.658 5.556 2.539 1.00 0.00 C ATOM 365 C ASN A 27 6.620 6.562 1.935 1.00 0.00 C ATOM 366 O ASN A 27 7.709 6.220 1.483 1.00 0.00 O ATOM 367 CB ASN A 27 6.383 4.274 2.967 1.00 0.00 C ATOM 368 CG ASN A 27 7.627 4.523 3.800 1.00 0.00 C ATOM 369 OD1 ASN A 27 7.606 5.286 4.765 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.714 3.856 3.441 1.00 0.00 N ATOM 0 H ASN A 27 4.856 5.502 0.601 1.00 0.00 H new ATOM 0 HA ASN A 27 5.213 5.983 3.438 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.694 3.651 3.537 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.660 3.710 2.076 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.578 3.965 3.972 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.687 3.233 2.634 1.00 0.00 H new ATOM 377 N GLY A 28 6.166 7.804 1.863 1.00 0.00 N ATOM 378 CA GLY A 28 6.955 8.852 1.247 1.00 0.00 C ATOM 379 C GLY A 28 6.757 8.811 -0.249 1.00 0.00 C ATOM 380 O GLY A 28 6.381 9.803 -0.873 1.00 0.00 O ATOM 0 H GLY A 28 5.261 8.107 2.222 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.657 9.825 1.638 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.009 8.720 1.490 1.00 0.00 H new ATOM 384 N ILE A 29 6.950 7.628 -0.801 1.00 0.00 N ATOM 385 CA ILE A 29 6.743 7.379 -2.210 1.00 0.00 C ATOM 386 C ILE A 29 5.666 6.307 -2.347 1.00 0.00 C ATOM 387 O ILE A 29 5.449 5.518 -1.412 1.00 0.00 O ATOM 388 CB ILE A 29 8.033 6.925 -2.953 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.421 5.474 -2.607 1.00 0.00 C ATOM 390 CG2 ILE A 29 9.186 7.874 -2.653 1.00 0.00 C ATOM 391 CD1 ILE A 29 8.993 5.281 -1.217 1.00 0.00 C ATOM 0 H ILE A 29 7.257 6.808 -0.278 1.00 0.00 H new ATOM 0 HA ILE A 29 6.439 8.317 -2.675 1.00 0.00 H new ATOM 0 HB ILE A 29 7.819 6.957 -4.021 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.539 4.842 -2.712 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.152 5.125 -3.337 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.079 7.540 -3.181 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.925 8.880 -2.982 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.381 7.882 -1.581 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.236 4.229 -1.066 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.897 5.881 -1.109 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.259 5.594 -0.475 1.00 0.00 H new ATOM 403 N PRO A 30 4.959 6.272 -3.483 1.00 0.00 N ATOM 404 CA PRO A 30 3.906 5.292 -3.721 1.00 0.00 C ATOM 405 C PRO A 30 4.498 3.928 -4.047 1.00 0.00 C ATOM 406 O PRO A 30 5.344 3.805 -4.935 1.00 0.00 O ATOM 407 CB PRO A 30 3.139 5.853 -4.931 1.00 0.00 C ATOM 408 CG PRO A 30 3.729 7.202 -5.201 1.00 0.00 C ATOM 409 CD PRO A 30 5.114 7.177 -4.623 1.00 0.00 C ATOM 0 HA PRO A 30 3.268 5.145 -2.849 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.245 5.200 -5.797 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.073 5.929 -4.717 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.758 7.407 -6.271 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.130 7.988 -4.742 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.847 6.807 -5.340 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.444 8.169 -4.313 1.00 0.00 H new