USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 1 GLY N :NH3+ -175:sc= -0.0843 (180deg=-0.145) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0472 USER MOD Single : A 13 THR OG1 : rot 9:sc= 0.684 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -140:sc= -0.16 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 162:sc= 0.537 (180deg=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.794 7.800 0.740 1.00 0.00 N ATOM 2 CA GLY A 1 2.888 8.650 -0.009 1.00 0.00 C ATOM 3 C GLY A 1 2.851 8.322 -1.491 1.00 0.00 C ATOM 4 O GLY A 1 1.898 8.674 -2.181 1.00 0.00 O ATOM 0 H1 GLY A 1 3.713 8.015 1.754 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.549 6.803 0.577 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.771 7.973 0.427 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.884 8.553 0.404 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.186 9.691 0.119 1.00 0.00 H new ATOM 8 N LEU A 2 3.885 7.655 -1.988 1.00 0.00 N ATOM 9 CA LEU A 2 3.942 7.301 -3.400 1.00 0.00 C ATOM 10 C LEU A 2 3.302 5.940 -3.646 1.00 0.00 C ATOM 11 O LEU A 2 3.798 4.918 -3.174 1.00 0.00 O ATOM 12 CB LEU A 2 5.386 7.297 -3.908 1.00 0.00 C ATOM 13 CG LEU A 2 6.027 8.678 -4.086 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.077 9.628 -4.802 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.467 9.257 -2.748 1.00 0.00 C ATOM 0 H LEU A 2 4.689 7.350 -1.439 1.00 0.00 H new ATOM 0 HA LEU A 2 3.382 8.056 -3.951 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.996 6.720 -3.213 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.415 6.776 -4.865 1.00 0.00 H new ATOM 0 HG LEU A 2 6.916 8.556 -4.705 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.554 10.601 -4.917 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.832 9.226 -5.785 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.164 9.738 -4.218 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.918 10.237 -2.906 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.602 9.357 -2.093 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.197 8.592 -2.286 1.00 0.00 H new ATOM 27 N PRO A 3 2.193 5.899 -4.398 1.00 0.00 N ATOM 28 CA PRO A 3 1.492 4.652 -4.707 1.00 0.00 C ATOM 29 C PRO A 3 2.169 3.867 -5.827 1.00 0.00 C ATOM 30 O PRO A 3 1.508 3.285 -6.688 1.00 0.00 O ATOM 31 CB PRO A 3 0.110 5.136 -5.144 1.00 0.00 C ATOM 32 CG PRO A 3 0.353 6.481 -5.741 1.00 0.00 C ATOM 33 CD PRO A 3 1.532 7.069 -5.007 1.00 0.00 C ATOM 0 HA PRO A 3 1.473 3.966 -3.860 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.337 4.456 -5.869 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.575 5.196 -4.298 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.561 6.400 -6.808 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.526 7.117 -5.635 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.202 7.597 -5.686 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.214 7.786 -4.251 1.00 0.00 H new ATOM 41 N THR A 4 3.491 3.857 -5.806 1.00 0.00 N ATOM 42 CA THR A 4 4.280 3.161 -6.809 1.00 0.00 C ATOM 43 C THR A 4 4.467 1.690 -6.449 1.00 0.00 C ATOM 44 O THR A 4 5.437 1.056 -6.856 1.00 0.00 O ATOM 45 CB THR A 4 5.651 3.842 -6.958 1.00 0.00 C ATOM 46 OG1 THR A 4 6.330 3.845 -5.695 1.00 0.00 O ATOM 47 CG2 THR A 4 5.477 5.273 -7.436 1.00 0.00 C ATOM 0 H THR A 4 4.047 4.330 -5.094 1.00 0.00 H new ATOM 0 HA THR A 4 3.742 3.209 -7.756 1.00 0.00 H new ATOM 0 HB THR A 4 6.239 3.288 -7.690 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.204 4.278 -5.794 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.455 5.744 -7.537 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.971 5.275 -8.402 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.880 5.828 -6.712 1.00 0.00 H new ATOM 55 N CYS A 5 3.531 1.161 -5.679 1.00 0.00 N ATOM 56 CA CYS A 5 3.584 -0.228 -5.255 1.00 0.00 C ATOM 57 C CYS A 5 2.874 -1.129 -6.255 1.00 0.00 C ATOM 58 O CYS A 5 3.255 -2.281 -6.447 1.00 0.00 O ATOM 59 CB CYS A 5 2.945 -0.379 -3.877 1.00 0.00 C ATOM 60 SG CYS A 5 3.761 0.598 -2.576 1.00 0.00 S ATOM 0 H CYS A 5 2.721 1.676 -5.333 1.00 0.00 H new ATOM 0 HA CYS A 5 4.630 -0.529 -5.203 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.898 -0.082 -3.938 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.962 -1.431 -3.593 1.00 0.00 H new ATOM 65 N GLY A 6 1.827 -0.595 -6.877 1.00 0.00 N ATOM 66 CA GLY A 6 1.064 -1.369 -7.836 1.00 0.00 C ATOM 67 C GLY A 6 0.295 -2.480 -7.154 1.00 0.00 C ATOM 68 O GLY A 6 0.235 -3.605 -7.646 1.00 0.00 O ATOM 0 H GLY A 6 1.495 0.359 -6.733 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.371 -0.715 -8.366 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.736 -1.793 -8.582 1.00 0.00 H new ATOM 72 N GLU A 7 -0.285 -2.154 -6.006 1.00 0.00 N ATOM 73 CA GLU A 7 -1.044 -3.116 -5.228 1.00 0.00 C ATOM 74 C GLU A 7 -2.258 -2.439 -4.608 1.00 0.00 C ATOM 75 O GLU A 7 -2.259 -1.222 -4.395 1.00 0.00 O ATOM 76 CB GLU A 7 -0.175 -3.705 -4.121 1.00 0.00 C ATOM 77 CG GLU A 7 -0.572 -5.113 -3.720 1.00 0.00 C ATOM 78 CD GLU A 7 -0.262 -5.404 -2.270 1.00 0.00 C ATOM 79 OE1 GLU A 7 -1.021 -4.949 -1.403 1.00 0.00 O ATOM 80 OE2 GLU A 7 0.756 -6.067 -1.996 1.00 0.00 O ATOM 0 H GLU A 7 -0.242 -1.222 -5.593 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.371 -3.917 -5.891 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.864 -3.710 -4.450 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.229 -3.058 -3.245 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.639 -5.252 -3.896 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.048 -5.830 -4.352 1.00 0.00 H new ATOM 87 N THR A 8 -3.281 -3.225 -4.322 1.00 0.00 N ATOM 88 CA THR A 8 -4.497 -2.708 -3.724 1.00 0.00 C ATOM 89 C THR A 8 -4.844 -3.495 -2.463 1.00 0.00 C ATOM 90 O THR A 8 -5.231 -4.662 -2.530 1.00 0.00 O ATOM 91 CB THR A 8 -5.663 -2.785 -4.728 1.00 0.00 C ATOM 92 OG1 THR A 8 -5.265 -2.183 -5.966 1.00 0.00 O ATOM 93 CG2 THR A 8 -6.900 -2.078 -4.195 1.00 0.00 C ATOM 0 H THR A 8 -3.292 -4.230 -4.496 1.00 0.00 H new ATOM 0 HA THR A 8 -4.332 -1.665 -3.455 1.00 0.00 H new ATOM 0 HB THR A 8 -5.912 -3.835 -4.883 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.005 -2.233 -6.607 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.704 -2.151 -4.927 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.214 -2.548 -3.263 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.669 -1.028 -4.013 1.00 0.00 H new ATOM 101 N CYS A 9 -4.704 -2.849 -1.315 1.00 0.00 N ATOM 102 CA CYS A 9 -4.996 -3.481 -0.042 1.00 0.00 C ATOM 103 C CYS A 9 -6.455 -3.299 0.343 1.00 0.00 C ATOM 104 O CYS A 9 -6.762 -2.690 1.362 1.00 0.00 O ATOM 105 CB CYS A 9 -4.095 -2.927 1.065 1.00 0.00 C ATOM 106 SG CYS A 9 -4.061 -1.106 1.198 1.00 0.00 S ATOM 0 H CYS A 9 -4.388 -1.882 -1.242 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.798 -4.547 -0.157 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.423 -3.339 2.019 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.078 -3.282 0.897 1.00 0.00 H new ATOM 111 N THR A 10 -7.354 -3.847 -0.464 1.00 0.00 N ATOM 112 CA THR A 10 -8.780 -3.758 -0.190 1.00 0.00 C ATOM 113 C THR A 10 -9.104 -4.360 1.176 1.00 0.00 C ATOM 114 O THR A 10 -9.974 -3.870 1.894 1.00 0.00 O ATOM 115 CB THR A 10 -9.591 -4.472 -1.282 1.00 0.00 C ATOM 116 OG1 THR A 10 -8.885 -5.642 -1.719 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.842 -3.548 -2.464 1.00 0.00 C ATOM 0 H THR A 10 -7.119 -4.358 -1.315 1.00 0.00 H new ATOM 0 HA THR A 10 -9.055 -2.703 -0.184 1.00 0.00 H new ATOM 0 HB THR A 10 -10.555 -4.761 -0.864 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.405 -6.097 -2.414 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.418 -4.077 -3.223 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.399 -2.673 -2.130 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.889 -3.231 -2.887 1.00 0.00 H new ATOM 125 N LEU A 11 -8.380 -5.421 1.521 1.00 0.00 N ATOM 126 CA LEU A 11 -8.557 -6.101 2.798 1.00 0.00 C ATOM 127 C LEU A 11 -7.817 -5.366 3.916 1.00 0.00 C ATOM 128 O LEU A 11 -8.119 -5.548 5.093 1.00 0.00 O ATOM 129 CB LEU A 11 -8.057 -7.545 2.706 1.00 0.00 C ATOM 130 CG LEU A 11 -8.778 -8.423 1.681 1.00 0.00 C ATOM 131 CD1 LEU A 11 -8.170 -9.817 1.655 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.267 -8.498 1.992 1.00 0.00 C ATOM 0 H LEU A 11 -7.659 -5.831 0.927 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.622 -6.106 3.032 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.995 -7.529 2.463 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.153 -8.008 3.688 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.655 -7.973 0.696 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.694 -10.429 0.921 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.116 -9.749 1.385 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.263 -10.273 2.641 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.762 -9.127 1.252 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.410 -8.925 2.985 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.696 -7.496 1.962 1.00 0.00 H new ATOM 144 N GLY A 12 -6.843 -4.542 3.539 1.00 0.00 N ATOM 145 CA GLY A 12 -6.075 -3.800 4.520 1.00 0.00 C ATOM 146 C GLY A 12 -4.731 -4.442 4.797 1.00 0.00 C ATOM 147 O GLY A 12 -4.277 -4.491 5.938 1.00 0.00 O ATOM 0 H GLY A 12 -6.573 -4.376 2.570 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.923 -2.781 4.165 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.642 -3.733 5.448 1.00 0.00 H new ATOM 151 N THR A 13 -4.094 -4.938 3.747 1.00 0.00 N ATOM 152 CA THR A 13 -2.796 -5.584 3.861 1.00 0.00 C ATOM 153 C THR A 13 -2.066 -5.559 2.525 1.00 0.00 C ATOM 154 O THR A 13 -2.622 -5.964 1.506 1.00 0.00 O ATOM 155 CB THR A 13 -2.947 -7.051 4.325 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.403 -7.094 5.682 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.632 -7.815 4.195 1.00 0.00 C ATOM 0 H THR A 13 -4.461 -4.904 2.796 1.00 0.00 H new ATOM 0 HA THR A 13 -2.218 -5.032 4.602 1.00 0.00 H new ATOM 0 HB THR A 13 -3.683 -7.531 3.680 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.650 -6.191 5.973 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.774 -8.843 4.530 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.312 -7.814 3.153 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.870 -7.335 4.809 1.00 0.00 H new ATOM 165 N CYS A 14 -0.822 -5.101 2.544 1.00 0.00 N ATOM 166 CA CYS A 14 -0.011 -5.054 1.338 1.00 0.00 C ATOM 167 C CYS A 14 1.131 -6.047 1.470 1.00 0.00 C ATOM 168 O CYS A 14 1.910 -5.976 2.423 1.00 0.00 O ATOM 169 CB CYS A 14 0.549 -3.646 1.110 1.00 0.00 C ATOM 170 SG CYS A 14 -0.695 -2.318 1.210 1.00 0.00 S ATOM 0 H CYS A 14 -0.353 -4.757 3.382 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.635 -5.314 0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.328 -3.454 1.848 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.023 -3.611 0.129 1.00 0.00 H new ATOM 175 N TYR A 15 1.234 -6.968 0.525 1.00 0.00 N ATOM 176 CA TYR A 15 2.298 -7.958 0.556 1.00 0.00 C ATOM 177 C TYR A 15 3.585 -7.366 -0.003 1.00 0.00 C ATOM 178 O TYR A 15 4.679 -7.837 0.309 1.00 0.00 O ATOM 179 CB TYR A 15 1.895 -9.245 -0.182 1.00 0.00 C ATOM 180 CG TYR A 15 1.496 -9.052 -1.628 1.00 0.00 C ATOM 181 CD1 TYR A 15 2.446 -8.776 -2.603 1.00 0.00 C ATOM 182 CD2 TYR A 15 0.166 -9.147 -2.013 1.00 0.00 C ATOM 183 CE1 TYR A 15 2.084 -8.598 -3.922 1.00 0.00 C ATOM 184 CE2 TYR A 15 -0.207 -8.972 -3.332 1.00 0.00 C ATOM 185 CZ TYR A 15 0.756 -8.697 -4.283 1.00 0.00 C ATOM 186 OH TYR A 15 0.388 -8.519 -5.596 1.00 0.00 O ATOM 0 H TYR A 15 0.598 -7.051 -0.268 1.00 0.00 H new ATOM 0 HA TYR A 15 2.476 -8.236 1.595 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.729 -9.946 -0.141 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.064 -9.707 0.351 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.486 -8.699 -2.323 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.589 -9.361 -1.271 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.835 -8.383 -4.667 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.246 -9.050 -3.618 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.583 -8.623 -5.681 1.00 0.00 H new ATOM 196 N VAL A 16 3.442 -6.328 -0.832 1.00 0.00 N ATOM 197 CA VAL A 16 4.596 -5.665 -1.425 1.00 0.00 C ATOM 198 C VAL A 16 5.514 -5.143 -0.320 1.00 0.00 C ATOM 199 O VAL A 16 5.072 -4.448 0.599 1.00 0.00 O ATOM 200 CB VAL A 16 4.191 -4.505 -2.365 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.421 -3.839 -2.964 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.281 -5.008 -3.474 1.00 0.00 C ATOM 0 H VAL A 16 2.541 -5.934 -1.104 1.00 0.00 H new ATOM 0 HA VAL A 16 5.122 -6.403 -2.031 1.00 0.00 H new ATOM 0 HB VAL A 16 3.650 -3.767 -1.773 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.111 -3.027 -3.621 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.045 -3.441 -2.164 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.989 -4.572 -3.536 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.007 -4.177 -4.125 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.802 -5.768 -4.056 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.380 -5.440 -3.038 1.00 0.00 H new ATOM 212 N PRO A 17 6.797 -5.512 -0.385 1.00 0.00 N ATOM 213 CA PRO A 17 7.796 -5.133 0.618 1.00 0.00 C ATOM 214 C PRO A 17 7.902 -3.629 0.864 1.00 0.00 C ATOM 215 O PRO A 17 8.056 -2.839 -0.067 1.00 0.00 O ATOM 216 CB PRO A 17 9.117 -5.677 0.054 1.00 0.00 C ATOM 217 CG PRO A 17 8.834 -6.053 -1.363 1.00 0.00 C ATOM 218 CD PRO A 17 7.369 -6.365 -1.434 1.00 0.00 C ATOM 0 HA PRO A 17 7.525 -5.540 1.592 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.904 -4.925 0.109 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.460 -6.539 0.626 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.091 -5.238 -2.040 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.430 -6.915 -1.662 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.954 -6.132 -2.415 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.172 -7.421 -1.248 1.00 0.00 H new ATOM 226 N ASP A 18 7.842 -3.271 2.150 1.00 0.00 N ATOM 227 CA ASP A 18 7.958 -1.886 2.630 1.00 0.00 C ATOM 228 C ASP A 18 6.803 -0.985 2.177 1.00 0.00 C ATOM 229 O ASP A 18 6.801 0.217 2.445 1.00 0.00 O ATOM 230 CB ASP A 18 9.303 -1.283 2.202 1.00 0.00 C ATOM 231 CG ASP A 18 9.672 -0.056 3.013 1.00 0.00 C ATOM 232 OD1 ASP A 18 9.453 -0.061 4.240 1.00 0.00 O ATOM 233 OD2 ASP A 18 10.173 0.927 2.428 1.00 0.00 O ATOM 0 H ASP A 18 7.709 -3.946 2.903 1.00 0.00 H new ATOM 0 HA ASP A 18 7.905 -1.933 3.718 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.085 -2.034 2.309 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.259 -1.017 1.146 1.00 0.00 H new ATOM 238 N CYS A 19 5.806 -1.548 1.517 1.00 0.00 N ATOM 239 CA CYS A 19 4.676 -0.748 1.071 1.00 0.00 C ATOM 240 C CYS A 19 3.599 -0.667 2.143 1.00 0.00 C ATOM 241 O CYS A 19 3.139 -1.678 2.668 1.00 0.00 O ATOM 242 CB CYS A 19 4.103 -1.291 -0.234 1.00 0.00 C ATOM 243 SG CYS A 19 5.018 -0.735 -1.706 1.00 0.00 S ATOM 0 H CYS A 19 5.754 -2.539 1.280 1.00 0.00 H new ATOM 0 HA CYS A 19 5.039 0.263 0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.109 -2.380 -0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.062 -0.981 -0.323 1.00 0.00 H new ATOM 248 N SER A 20 3.215 0.557 2.466 1.00 0.00 N ATOM 249 CA SER A 20 2.205 0.809 3.475 1.00 0.00 C ATOM 250 C SER A 20 0.817 0.866 2.846 1.00 0.00 C ATOM 251 O SER A 20 0.643 1.414 1.759 1.00 0.00 O ATOM 252 CB SER A 20 2.523 2.125 4.181 1.00 0.00 C ATOM 253 OG SER A 20 3.880 2.153 4.599 1.00 0.00 O ATOM 0 H SER A 20 3.595 1.400 2.036 1.00 0.00 H new ATOM 0 HA SER A 20 2.211 -0.005 4.200 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.326 2.961 3.510 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.868 2.248 5.044 1.00 0.00 H new ATOM 0 HG SER A 20 4.067 3.004 5.048 1.00 0.00 H new ATOM 259 N CYS A 21 -0.166 0.297 3.524 1.00 0.00 N ATOM 260 CA CYS A 21 -1.525 0.298 3.008 1.00 0.00 C ATOM 261 C CYS A 21 -2.156 1.674 3.157 1.00 0.00 C ATOM 262 O CYS A 21 -2.380 2.152 4.268 1.00 0.00 O ATOM 263 CB CYS A 21 -2.383 -0.750 3.725 1.00 0.00 C ATOM 264 SG CYS A 21 -4.132 -0.772 3.202 1.00 0.00 S ATOM 0 H CYS A 21 -0.051 -0.168 4.425 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.479 0.045 1.949 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.952 -1.736 3.552 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.339 -0.566 4.799 1.00 0.00 H new ATOM 269 N SER A 22 -2.459 2.289 2.032 1.00 0.00 N ATOM 270 CA SER A 22 -3.091 3.588 2.004 1.00 0.00 C ATOM 271 C SER A 22 -4.455 3.409 1.362 1.00 0.00 C ATOM 272 O SER A 22 -4.800 4.093 0.398 1.00 0.00 O ATOM 273 CB SER A 22 -2.219 4.557 1.212 1.00 0.00 C ATOM 274 OG SER A 22 -0.947 4.697 1.828 1.00 0.00 O ATOM 0 H SER A 22 -2.272 1.898 1.109 1.00 0.00 H new ATOM 0 HA SER A 22 -3.211 4.002 3.005 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.098 4.195 0.191 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.709 5.529 1.150 1.00 0.00 H new ATOM 0 HG SER A 22 -0.665 5.635 1.787 1.00 0.00 H new ATOM 280 N TRP A 23 -5.162 2.406 1.902 1.00 0.00 N ATOM 281 CA TRP A 23 -6.480 1.954 1.450 1.00 0.00 C ATOM 282 C TRP A 23 -7.227 2.956 0.575 1.00 0.00 C ATOM 283 O TRP A 23 -7.386 4.128 0.922 1.00 0.00 O ATOM 284 CB TRP A 23 -7.357 1.587 2.652 1.00 0.00 C ATOM 285 CG TRP A 23 -8.577 0.811 2.260 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.714 -0.545 2.240 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.814 1.348 1.779 1.00 0.00 C ATOM 288 NE1 TRP A 23 -9.970 -0.886 1.799 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.663 0.262 1.506 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.286 2.645 1.562 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -11.956 0.437 1.021 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.563 2.816 1.079 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.386 1.721 0.813 1.00 0.00 C ATOM 0 H TRP A 23 -4.815 1.868 2.696 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.285 1.082 0.826 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.770 1.001 3.360 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.661 2.498 3.167 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.947 -1.249 2.529 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.328 -1.836 1.705 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.659 3.499 1.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.596 -0.408 0.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.935 3.815 0.903 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.384 1.889 0.435 1.00 0.00 H new ATOM 304 N PRO A 24 -7.702 2.485 -0.589 1.00 0.00 N ATOM 305 CA PRO A 24 -7.527 1.091 -1.016 1.00 0.00 C ATOM 306 C PRO A 24 -6.159 0.774 -1.646 1.00 0.00 C ATOM 307 O PRO A 24 -5.785 -0.388 -1.750 1.00 0.00 O ATOM 308 CB PRO A 24 -8.631 0.927 -2.055 1.00 0.00 C ATOM 309 CG PRO A 24 -8.767 2.279 -2.668 1.00 0.00 C ATOM 310 CD PRO A 24 -8.465 3.272 -1.575 1.00 0.00 C ATOM 0 HA PRO A 24 -7.576 0.413 -0.164 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.367 0.177 -2.801 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.565 0.604 -1.595 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.077 2.398 -3.503 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.772 2.428 -3.062 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.885 4.115 -1.949 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.378 3.680 -1.141 1.00 0.00 H new ATOM 318 N ILE A 25 -5.433 1.788 -2.097 1.00 0.00 N ATOM 319 CA ILE A 25 -4.140 1.566 -2.748 1.00 0.00 C ATOM 320 C ILE A 25 -2.971 1.589 -1.760 1.00 0.00 C ATOM 321 O ILE A 25 -2.983 2.315 -0.778 1.00 0.00 O ATOM 322 CB ILE A 25 -3.887 2.617 -3.849 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.087 2.691 -4.797 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.619 2.290 -4.630 1.00 0.00 C ATOM 325 CD1 ILE A 25 -4.887 3.654 -5.944 1.00 0.00 C ATOM 0 H ILE A 25 -5.711 2.767 -2.027 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.193 0.571 -3.190 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.754 3.587 -3.370 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.286 1.697 -5.197 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.970 2.990 -4.231 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.461 3.045 -5.401 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.766 2.281 -3.951 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.722 1.311 -5.097 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.775 3.657 -6.576 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.718 4.657 -5.552 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.024 3.344 -6.533 1.00 0.00 H new ATOM 337 N CYS A 26 -1.945 0.809 -2.042 1.00 0.00 N ATOM 338 CA CYS A 26 -0.765 0.779 -1.188 1.00 0.00 C ATOM 339 C CYS A 26 0.219 1.857 -1.633 1.00 0.00 C ATOM 340 O CYS A 26 0.469 2.019 -2.831 1.00 0.00 O ATOM 341 CB CYS A 26 -0.101 -0.595 -1.217 1.00 0.00 C ATOM 342 SG CYS A 26 -1.204 -1.953 -0.722 1.00 0.00 S ATOM 0 H CYS A 26 -1.901 0.189 -2.851 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.074 0.977 -0.162 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.269 -0.788 -2.224 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.765 -0.584 -0.556 1.00 0.00 H new ATOM 347 N MET A 27 0.760 2.603 -0.678 1.00 0.00 N ATOM 348 CA MET A 27 1.697 3.674 -0.987 1.00 0.00 C ATOM 349 C MET A 27 2.948 3.585 -0.123 1.00 0.00 C ATOM 350 O MET A 27 2.884 3.267 1.065 1.00 0.00 O ATOM 351 CB MET A 27 1.046 5.047 -0.774 1.00 0.00 C ATOM 352 CG MET A 27 -0.274 5.232 -1.504 1.00 0.00 C ATOM 353 SD MET A 27 -0.953 6.889 -1.308 1.00 0.00 S ATOM 354 CE MET A 27 -2.493 6.725 -2.208 1.00 0.00 C ATOM 0 H MET A 27 0.566 2.486 0.316 1.00 0.00 H new ATOM 0 HA MET A 27 1.978 3.559 -2.034 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.882 5.197 0.293 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.741 5.820 -1.102 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.129 5.027 -2.565 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.994 4.503 -1.133 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.033 7.671 -2.180 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.283 6.458 -3.244 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.101 5.946 -1.749 1.00 0.00 H new ATOM 364 N LYS A 28 4.079 3.905 -0.721 1.00 0.00 N ATOM 365 CA LYS A 28 5.348 3.912 -0.025 1.00 0.00 C ATOM 366 C LYS A 28 5.764 5.361 0.186 1.00 0.00 C ATOM 367 O LYS A 28 6.190 6.037 -0.749 1.00 0.00 O ATOM 368 CB LYS A 28 6.407 3.136 -0.823 1.00 0.00 C ATOM 369 CG LYS A 28 7.851 3.397 -0.400 1.00 0.00 C ATOM 370 CD LYS A 28 8.257 2.589 0.826 1.00 0.00 C ATOM 371 CE LYS A 28 7.713 3.176 2.120 1.00 0.00 C ATOM 372 NZ LYS A 28 8.217 2.448 3.313 1.00 0.00 N ATOM 0 H LYS A 28 4.142 4.168 -1.705 1.00 0.00 H new ATOM 0 HA LYS A 28 5.252 3.416 0.941 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.203 2.069 -0.728 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.302 3.388 -1.878 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.518 3.155 -1.228 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.978 4.459 -0.189 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.899 1.565 0.717 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.345 2.542 0.882 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.996 4.226 2.189 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.624 3.139 2.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.086 3.037 4.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.690 1.558 3.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.228 2.239 3.190 1.00 0.00 H new