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+ -176:sc= -0.135 (180deg=-0.157) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 42:sc= 0.243 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0176 USER MOD Single : A 13 THR OG1 : rot 5:sc= 0.634 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 -138:sc= -0.401 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 164:sc= -0.59 (180deg=-2.22!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.544 7.814 0.852 1.00 0.00 N ATOM 2 CA GLY A 1 2.668 8.650 0.054 1.00 0.00 C ATOM 3 C GLY A 1 2.739 8.340 -1.430 1.00 0.00 C ATOM 4 O GLY A 1 1.835 8.694 -2.183 1.00 0.00 O ATOM 0 H1 GLY A 1 3.402 8.025 1.860 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.326 6.813 0.674 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.534 8.003 0.595 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.641 8.522 0.397 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.929 9.696 0.214 1.00 0.00 H new ATOM 8 N LEU A 2 3.810 7.684 -1.862 1.00 0.00 N ATOM 9 CA LEU A 2 3.970 7.347 -3.270 1.00 0.00 C ATOM 10 C LEU A 2 3.353 5.987 -3.574 1.00 0.00 C ATOM 11 O LEU A 2 3.810 4.963 -3.071 1.00 0.00 O ATOM 12 CB LEU A 2 5.447 7.349 -3.672 1.00 0.00 C ATOM 13 CG LEU A 2 6.094 8.733 -3.799 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.201 9.680 -4.587 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.425 9.314 -2.431 1.00 0.00 C ATOM 0 H LEU A 2 4.575 7.377 -1.262 1.00 0.00 H new ATOM 0 HA LEU A 2 3.451 8.108 -3.852 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.007 6.772 -2.936 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.547 6.832 -4.626 1.00 0.00 H new ATOM 0 HG LEU A 2 7.029 8.614 -4.346 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.682 10.655 -4.663 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.036 9.278 -5.587 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.244 9.787 -4.077 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.883 10.296 -2.554 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.511 9.410 -1.846 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.119 8.652 -1.913 1.00 0.00 H new ATOM 27 N PRO A 3 2.301 5.953 -4.405 1.00 0.00 N ATOM 28 CA PRO A 3 1.622 4.710 -4.773 1.00 0.00 C ATOM 29 C PRO A 3 2.377 3.920 -5.838 1.00 0.00 C ATOM 30 O PRO A 3 1.779 3.353 -6.753 1.00 0.00 O ATOM 31 CB PRO A 3 0.278 5.199 -5.311 1.00 0.00 C ATOM 32 CG PRO A 3 0.570 6.545 -5.881 1.00 0.00 C ATOM 33 CD PRO A 3 1.685 7.129 -5.050 1.00 0.00 C ATOM 0 HA PRO A 3 1.538 4.023 -3.931 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.115 4.523 -6.071 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.469 5.257 -4.519 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.866 6.467 -6.927 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.314 7.181 -5.846 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.403 7.668 -5.668 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.305 7.836 -4.312 1.00 0.00 H new ATOM 41 N THR A 4 3.693 3.884 -5.710 1.00 0.00 N ATOM 42 CA THR A 4 4.544 3.176 -6.649 1.00 0.00 C ATOM 43 C THR A 4 4.656 1.696 -6.292 1.00 0.00 C ATOM 44 O THR A 4 5.655 1.046 -6.591 1.00 0.00 O ATOM 45 CB THR A 4 5.942 3.816 -6.668 1.00 0.00 C ATOM 46 OG1 THR A 4 6.496 3.811 -5.346 1.00 0.00 O ATOM 47 CG2 THR A 4 5.857 5.247 -7.173 1.00 0.00 C ATOM 0 H THR A 4 4.200 4.344 -4.954 1.00 0.00 H new ATOM 0 HA THR A 4 4.093 3.251 -7.638 1.00 0.00 H new ATOM 0 HB THR A 4 6.582 3.238 -7.335 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.387 4.218 -5.363 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.853 5.689 -7.182 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.448 5.253 -8.184 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.208 5.827 -6.516 1.00 0.00 H new ATOM 55 N CYS A 5 3.624 1.176 -5.649 1.00 0.00 N ATOM 56 CA CYS A 5 3.596 -0.219 -5.244 1.00 0.00 C ATOM 57 C CYS A 5 2.842 -1.064 -6.259 1.00 0.00 C ATOM 58 O CYS A 5 3.182 -2.222 -6.490 1.00 0.00 O ATOM 59 CB CYS A 5 2.939 -0.352 -3.872 1.00 0.00 C ATOM 60 SG CYS A 5 3.766 0.597 -2.560 1.00 0.00 S ATOM 0 H CYS A 5 2.789 1.704 -5.395 1.00 0.00 H new ATOM 0 HA CYS A 5 4.624 -0.579 -5.190 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.902 -0.025 -3.944 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.922 -1.405 -3.589 1.00 0.00 H new ATOM 65 N GLY A 6 1.801 -0.481 -6.846 1.00 0.00 N ATOM 66 CA GLY A 6 0.998 -1.203 -7.813 1.00 0.00 C ATOM 67 C GLY A 6 0.219 -2.320 -7.150 1.00 0.00 C ATOM 68 O GLY A 6 0.064 -3.403 -7.709 1.00 0.00 O ATOM 0 H GLY A 6 1.501 0.477 -6.669 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.308 -0.516 -8.303 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.642 -1.616 -8.589 1.00 0.00 H new ATOM 72 N GLU A 7 -0.264 -2.045 -5.946 1.00 0.00 N ATOM 73 CA GLU A 7 -1.022 -3.019 -5.182 1.00 0.00 C ATOM 74 C GLU A 7 -2.202 -2.340 -4.506 1.00 0.00 C ATOM 75 O GLU A 7 -2.112 -1.176 -4.102 1.00 0.00 O ATOM 76 CB GLU A 7 -0.138 -3.668 -4.116 1.00 0.00 C ATOM 77 CG GLU A 7 -0.645 -5.022 -3.647 1.00 0.00 C ATOM 78 CD GLU A 7 -0.003 -5.476 -2.353 1.00 0.00 C ATOM 79 OE1 GLU A 7 1.234 -5.396 -2.234 1.00 0.00 O ATOM 80 OE2 GLU A 7 -0.731 -5.935 -1.457 1.00 0.00 O ATOM 0 H GLU A 7 -0.141 -1.148 -5.477 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.382 -3.789 -5.865 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.870 -3.785 -4.514 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.067 -2.999 -3.258 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.726 -4.973 -3.513 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.453 -5.764 -4.422 1.00 0.00 H new ATOM 87 N THR A 8 -3.295 -3.066 -4.379 1.00 0.00 N ATOM 88 CA THR A 8 -4.488 -2.546 -3.742 1.00 0.00 C ATOM 89 C THR A 8 -4.805 -3.351 -2.489 1.00 0.00 C ATOM 90 O THR A 8 -5.162 -4.528 -2.570 1.00 0.00 O ATOM 91 CB THR A 8 -5.693 -2.587 -4.700 1.00 0.00 C ATOM 92 OG1 THR A 8 -5.774 -3.876 -5.323 1.00 0.00 O ATOM 93 CG2 THR A 8 -5.579 -1.507 -5.766 1.00 0.00 C ATOM 0 H THR A 8 -3.381 -4.026 -4.712 1.00 0.00 H new ATOM 0 HA THR A 8 -4.298 -1.508 -3.471 1.00 0.00 H new ATOM 0 HB THR A 8 -6.598 -2.403 -4.121 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.587 -4.572 -4.659 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.442 -1.558 -6.429 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.545 -0.527 -5.289 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.668 -1.661 -6.344 1.00 0.00 H new ATOM 101 N CYS A 9 -4.672 -2.721 -1.335 1.00 0.00 N ATOM 102 CA CYS A 9 -4.940 -3.389 -0.076 1.00 0.00 C ATOM 103 C CYS A 9 -6.400 -3.255 0.319 1.00 0.00 C ATOM 104 O CYS A 9 -6.717 -2.707 1.369 1.00 0.00 O ATOM 105 CB CYS A 9 -4.046 -2.840 1.037 1.00 0.00 C ATOM 106 SG CYS A 9 -4.102 -1.031 1.248 1.00 0.00 S ATOM 0 H CYS A 9 -4.380 -1.748 -1.245 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.716 -4.447 -0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.333 -3.309 1.978 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.017 -3.135 0.834 1.00 0.00 H new ATOM 111 N THR A 10 -7.286 -3.778 -0.517 1.00 0.00 N ATOM 112 CA THR A 10 -8.713 -3.734 -0.242 1.00 0.00 C ATOM 113 C THR A 10 -9.020 -4.421 1.086 1.00 0.00 C ATOM 114 O THR A 10 -9.903 -3.999 1.829 1.00 0.00 O ATOM 115 CB THR A 10 -9.502 -4.406 -1.376 1.00 0.00 C ATOM 116 OG1 THR A 10 -8.808 -5.583 -1.817 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.690 -3.451 -2.545 1.00 0.00 C ATOM 0 H THR A 10 -7.040 -4.239 -1.393 1.00 0.00 H new ATOM 0 HA THR A 10 -9.017 -2.689 -0.177 1.00 0.00 H new ATOM 0 HB THR A 10 -10.485 -4.682 -0.996 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.315 -6.010 -2.539 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.251 -3.949 -3.335 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.238 -2.570 -2.211 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.715 -3.148 -2.928 1.00 0.00 H new ATOM 125 N LEU A 11 -8.262 -5.475 1.373 1.00 0.00 N ATOM 126 CA LEU A 11 -8.415 -6.233 2.609 1.00 0.00 C ATOM 127 C LEU A 11 -7.664 -5.563 3.759 1.00 0.00 C ATOM 128 O LEU A 11 -7.958 -5.806 4.927 1.00 0.00 O ATOM 129 CB LEU A 11 -7.907 -7.664 2.419 1.00 0.00 C ATOM 130 CG LEU A 11 -8.632 -8.478 1.346 1.00 0.00 C ATOM 131 CD1 LEU A 11 -8.003 -9.857 1.208 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.113 -8.600 1.675 1.00 0.00 C ATOM 0 H LEU A 11 -7.528 -5.826 0.758 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.475 -6.260 2.860 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.847 -7.625 2.168 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.990 -8.191 3.370 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.533 -7.956 0.394 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.531 -10.423 0.440 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.955 -9.752 0.926 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.071 -10.385 2.159 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.611 -9.182 0.900 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.232 -9.099 2.637 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.558 -7.606 1.724 1.00 0.00 H new ATOM 144 N GLY A 12 -6.688 -4.723 3.420 1.00 0.00 N ATOM 145 CA GLY A 12 -5.910 -4.040 4.437 1.00 0.00 C ATOM 146 C GLY A 12 -4.559 -4.691 4.660 1.00 0.00 C ATOM 147 O GLY A 12 -4.115 -4.854 5.794 1.00 0.00 O ATOM 0 H GLY A 12 -6.423 -4.504 2.459 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.766 -3.000 4.144 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.467 -4.033 5.374 1.00 0.00 H new ATOM 151 N THR A 13 -3.907 -5.067 3.570 1.00 0.00 N ATOM 152 CA THR A 13 -2.601 -5.708 3.627 1.00 0.00 C ATOM 153 C THR A 13 -1.867 -5.529 2.306 1.00 0.00 C ATOM 154 O THR A 13 -2.456 -5.716 1.243 1.00 0.00 O ATOM 155 CB THR A 13 -2.736 -7.219 3.926 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.237 -7.417 5.254 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.401 -7.941 3.763 1.00 0.00 C ATOM 0 H THR A 13 -4.266 -4.937 2.624 1.00 0.00 H new ATOM 0 HA THR A 13 -2.036 -5.236 4.431 1.00 0.00 H new ATOM 0 HB THR A 13 -3.439 -7.639 3.207 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.461 -6.550 5.652 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.532 -9.001 3.981 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.045 -7.822 2.740 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.671 -7.516 4.452 1.00 0.00 H new ATOM 165 N CYS A 14 -0.589 -5.179 2.379 1.00 0.00 N ATOM 166 CA CYS A 14 0.223 -5.000 1.187 1.00 0.00 C ATOM 167 C CYS A 14 1.409 -5.948 1.239 1.00 0.00 C ATOM 168 O CYS A 14 2.205 -5.903 2.180 1.00 0.00 O ATOM 169 CB CYS A 14 0.710 -3.557 1.079 1.00 0.00 C ATOM 170 SG CYS A 14 -0.626 -2.321 1.168 1.00 0.00 S ATOM 0 H CYS A 14 -0.093 -5.014 3.255 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.383 -5.222 0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.425 -3.364 1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.245 -3.433 0.137 1.00 0.00 H new ATOM 175 N TYR A 15 1.518 -6.813 0.244 1.00 0.00 N ATOM 176 CA TYR A 15 2.607 -7.776 0.193 1.00 0.00 C ATOM 177 C TYR A 15 3.882 -7.147 -0.362 1.00 0.00 C ATOM 178 O TYR A 15 4.984 -7.615 -0.070 1.00 0.00 O ATOM 179 CB TYR A 15 2.208 -9.031 -0.602 1.00 0.00 C ATOM 180 CG TYR A 15 1.824 -8.786 -2.046 1.00 0.00 C ATOM 181 CD1 TYR A 15 2.780 -8.451 -2.998 1.00 0.00 C ATOM 182 CD2 TYR A 15 0.505 -8.912 -2.459 1.00 0.00 C ATOM 183 CE1 TYR A 15 2.436 -8.241 -4.316 1.00 0.00 C ATOM 184 CE2 TYR A 15 0.149 -8.708 -3.780 1.00 0.00 C ATOM 185 CZ TYR A 15 1.118 -8.370 -4.703 1.00 0.00 C ATOM 186 OH TYR A 15 0.769 -8.166 -6.019 1.00 0.00 O ATOM 0 H TYR A 15 0.867 -6.869 -0.539 1.00 0.00 H new ATOM 0 HA TYR A 15 2.816 -8.089 1.216 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.039 -9.736 -0.579 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.370 -9.510 -0.096 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.813 -8.353 -2.699 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.255 -9.173 -1.738 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.192 -7.977 -5.040 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.881 -8.813 -4.087 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.196 -8.296 -6.125 1.00 0.00 H new ATOM 196 N VAL A 16 3.731 -6.096 -1.170 1.00 0.00 N ATOM 197 CA VAL A 16 4.889 -5.426 -1.759 1.00 0.00 C ATOM 198 C VAL A 16 5.800 -4.872 -0.663 1.00 0.00 C ATOM 199 O VAL A 16 5.347 -4.178 0.250 1.00 0.00 O ATOM 200 CB VAL A 16 4.486 -4.290 -2.733 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.718 -3.581 -3.278 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.656 -4.835 -3.883 1.00 0.00 C ATOM 0 H VAL A 16 2.829 -5.695 -1.428 1.00 0.00 H new ATOM 0 HA VAL A 16 5.427 -6.177 -2.338 1.00 0.00 H new ATOM 0 HB VAL A 16 3.886 -3.572 -2.175 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.410 -2.788 -3.959 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.285 -3.150 -2.453 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.343 -4.296 -3.813 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.384 -4.020 -4.554 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.236 -5.578 -4.430 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.751 -5.299 -3.491 1.00 0.00 H new ATOM 212 N PRO A 17 7.095 -5.223 -0.733 1.00 0.00 N ATOM 213 CA PRO A 17 8.109 -4.821 0.249 1.00 0.00 C ATOM 214 C PRO A 17 8.038 -3.356 0.688 1.00 0.00 C ATOM 215 O PRO A 17 8.127 -2.438 -0.128 1.00 0.00 O ATOM 216 CB PRO A 17 9.419 -5.074 -0.495 1.00 0.00 C ATOM 217 CG PRO A 17 9.122 -6.203 -1.422 1.00 0.00 C ATOM 218 CD PRO A 17 7.661 -6.102 -1.776 1.00 0.00 C ATOM 0 HA PRO A 17 7.980 -5.375 1.179 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.740 -4.188 -1.042 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.222 -5.331 0.196 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.742 -6.142 -2.317 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.340 -7.160 -0.948 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.521 -5.680 -2.771 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.182 -7.081 -1.774 1.00 0.00 H new ATOM 226 N ASP A 18 7.908 -3.178 2.004 1.00 0.00 N ATOM 227 CA ASP A 18 7.858 -1.863 2.661 1.00 0.00 C ATOM 228 C ASP A 18 6.693 -0.987 2.178 1.00 0.00 C ATOM 229 O ASP A 18 6.673 0.223 2.408 1.00 0.00 O ATOM 230 CB ASP A 18 9.182 -1.114 2.465 1.00 0.00 C ATOM 231 CG ASP A 18 9.346 0.031 3.449 1.00 0.00 C ATOM 232 OD1 ASP A 18 8.633 0.049 4.474 1.00 0.00 O ATOM 233 OD2 ASP A 18 10.169 0.936 3.191 1.00 0.00 O ATOM 0 H ASP A 18 7.833 -3.956 2.659 1.00 0.00 H new ATOM 0 HA ASP A 18 7.693 -2.059 3.720 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.012 -1.811 2.580 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.230 -0.726 1.448 1.00 0.00 H new ATOM 238 N CYS A 19 5.705 -1.576 1.533 1.00 0.00 N ATOM 239 CA CYS A 19 4.574 -0.791 1.073 1.00 0.00 C ATOM 240 C CYS A 19 3.494 -0.716 2.137 1.00 0.00 C ATOM 241 O CYS A 19 3.026 -1.730 2.651 1.00 0.00 O ATOM 242 CB CYS A 19 4.022 -1.333 -0.239 1.00 0.00 C ATOM 243 SG CYS A 19 4.973 -0.779 -1.689 1.00 0.00 S ATOM 0 H CYS A 19 5.660 -2.572 1.319 1.00 0.00 H new ATOM 0 HA CYS A 19 4.927 0.223 0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.022 -2.422 -0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.984 -1.018 -0.349 1.00 0.00 H new ATOM 248 N SER A 20 3.119 0.506 2.474 1.00 0.00 N ATOM 249 CA SER A 20 2.110 0.749 3.485 1.00 0.00 C ATOM 250 C SER A 20 0.725 0.801 2.855 1.00 0.00 C ATOM 251 O SER A 20 0.555 1.305 1.745 1.00 0.00 O ATOM 252 CB SER A 20 2.421 2.062 4.201 1.00 0.00 C ATOM 253 OG SER A 20 3.781 2.098 4.608 1.00 0.00 O ATOM 0 H SER A 20 3.504 1.353 2.056 1.00 0.00 H new ATOM 0 HA SER A 20 2.121 -0.067 4.208 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.211 2.902 3.539 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.772 2.171 5.070 1.00 0.00 H new ATOM 0 HG SER A 20 3.964 2.946 5.063 1.00 0.00 H new ATOM 259 N CYS A 21 -0.262 0.269 3.558 1.00 0.00 N ATOM 260 CA CYS A 21 -1.619 0.260 3.051 1.00 0.00 C ATOM 261 C CYS A 21 -2.250 1.639 3.154 1.00 0.00 C ATOM 262 O CYS A 21 -2.556 2.117 4.245 1.00 0.00 O ATOM 263 CB CYS A 21 -2.476 -0.758 3.806 1.00 0.00 C ATOM 264 SG CYS A 21 -4.217 -0.805 3.264 1.00 0.00 S ATOM 0 H CYS A 21 -0.147 -0.159 4.476 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.575 -0.026 2.000 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.040 -1.749 3.681 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.443 -0.527 4.871 1.00 0.00 H new ATOM 269 N SER A 22 -2.467 2.256 2.009 1.00 0.00 N ATOM 270 CA SER A 22 -3.095 3.557 1.940 1.00 0.00 C ATOM 271 C SER A 22 -4.456 3.366 1.289 1.00 0.00 C ATOM 272 O SER A 22 -4.791 4.027 0.304 1.00 0.00 O ATOM 273 CB SER A 22 -2.207 4.504 1.136 1.00 0.00 C ATOM 274 OG SER A 22 -0.940 4.643 1.759 1.00 0.00 O ATOM 0 H SER A 22 -2.212 1.868 1.101 1.00 0.00 H new ATOM 0 HA SER A 22 -3.227 3.998 2.928 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.081 4.122 0.123 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.687 5.479 1.052 1.00 0.00 H new ATOM 0 HG SER A 22 -0.663 5.583 1.731 1.00 0.00 H new ATOM 280 N TRP A 23 -5.172 2.379 1.844 1.00 0.00 N ATOM 281 CA TRP A 23 -6.489 1.922 1.391 1.00 0.00 C ATOM 282 C TRP A 23 -7.244 2.932 0.528 1.00 0.00 C ATOM 283 O TRP A 23 -7.377 4.106 0.877 1.00 0.00 O ATOM 284 CB TRP A 23 -7.354 1.544 2.599 1.00 0.00 C ATOM 285 CG TRP A 23 -8.578 0.769 2.218 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.716 -0.587 2.195 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.821 1.309 1.759 1.00 0.00 C ATOM 288 NE1 TRP A 23 -9.977 -0.925 1.764 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.673 0.225 1.486 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.295 2.608 1.557 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -11.971 0.403 1.017 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.578 2.783 1.090 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.403 1.689 0.824 1.00 0.00 C ATOM 0 H TRP A 23 -4.834 1.857 2.653 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.298 1.056 0.757 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.759 0.954 3.296 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.653 2.451 3.124 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.947 -1.292 2.474 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.336 -1.875 1.667 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.665 3.461 1.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.614 -0.441 0.813 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.952 3.783 0.927 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.405 1.860 0.458 1.00 0.00 H new ATOM 304 N PRO A 24 -7.756 2.469 -0.628 1.00 0.00 N ATOM 305 CA PRO A 24 -7.619 1.072 -1.068 1.00 0.00 C ATOM 306 C PRO A 24 -6.302 0.739 -1.777 1.00 0.00 C ATOM 307 O PRO A 24 -6.087 -0.406 -2.165 1.00 0.00 O ATOM 308 CB PRO A 24 -8.763 0.933 -2.061 1.00 0.00 C ATOM 309 CG PRO A 24 -8.881 2.286 -2.677 1.00 0.00 C ATOM 310 CD PRO A 24 -8.531 3.273 -1.592 1.00 0.00 C ATOM 0 HA PRO A 24 -7.634 0.399 -0.211 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.549 0.172 -2.811 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.688 0.640 -1.564 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.207 2.387 -3.527 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.891 2.458 -3.049 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.946 4.106 -1.981 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.424 3.698 -1.133 1.00 0.00 H new ATOM 318 N ILE A 25 -5.441 1.722 -1.985 1.00 0.00 N ATOM 319 CA ILE A 25 -4.185 1.479 -2.691 1.00 0.00 C ATOM 320 C ILE A 25 -2.982 1.506 -1.749 1.00 0.00 C ATOM 321 O ILE A 25 -2.961 2.232 -0.772 1.00 0.00 O ATOM 322 CB ILE A 25 -3.970 2.514 -3.815 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.199 2.576 -4.725 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.727 2.180 -4.627 1.00 0.00 C ATOM 325 CD1 ILE A 25 -5.033 3.524 -5.890 1.00 0.00 C ATOM 0 H ILE A 25 -5.582 2.685 -1.681 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.263 0.482 -3.124 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.826 3.492 -3.355 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.411 1.577 -5.106 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.063 2.883 -4.136 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.596 2.923 -5.413 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.854 2.184 -3.974 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.840 1.193 -5.076 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.940 3.520 -6.495 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.851 4.531 -5.516 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.188 3.205 -6.501 1.00 0.00 H new ATOM 337 N CYS A 26 -1.967 0.725 -2.055 1.00 0.00 N ATOM 338 CA CYS A 26 -0.768 0.704 -1.230 1.00 0.00 C ATOM 339 C CYS A 26 0.195 1.802 -1.670 1.00 0.00 C ATOM 340 O CYS A 26 0.431 1.987 -2.867 1.00 0.00 O ATOM 341 CB CYS A 26 -0.086 -0.658 -1.294 1.00 0.00 C ATOM 342 SG CYS A 26 -1.152 -2.035 -0.770 1.00 0.00 S ATOM 0 H CYS A 26 -1.943 0.100 -2.861 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.062 0.887 -0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.250 -0.839 -2.315 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.804 -0.639 -0.664 1.00 0.00 H new ATOM 347 N MET A 27 0.739 2.537 -0.705 1.00 0.00 N ATOM 348 CA MET A 27 1.661 3.625 -0.999 1.00 0.00 C ATOM 349 C MET A 27 2.873 3.581 -0.074 1.00 0.00 C ATOM 350 O MET A 27 2.760 3.268 1.111 1.00 0.00 O ATOM 351 CB MET A 27 0.970 4.986 -0.846 1.00 0.00 C ATOM 352 CG MET A 27 -0.324 5.127 -1.630 1.00 0.00 C ATOM 353 SD MET A 27 -1.046 6.773 -1.495 1.00 0.00 S ATOM 354 CE MET A 27 -2.554 6.557 -2.436 1.00 0.00 C ATOM 0 H MET A 27 0.556 2.397 0.289 1.00 0.00 H new ATOM 0 HA MET A 27 1.989 3.499 -2.031 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.761 5.156 0.210 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.660 5.767 -1.164 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.134 4.904 -2.680 1.00 0.00 H new ATOM 0 HG3 MET A 27 -1.043 4.390 -1.272 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.114 7.492 -2.446 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.307 6.271 -3.459 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.160 5.776 -1.977 1.00 0.00 H new ATOM 364 N LYS A 28 4.024 3.932 -0.618 1.00 0.00 N ATOM 365 CA LYS A 28 5.256 3.978 0.146 1.00 0.00 C ATOM 366 C LYS A 28 5.607 5.438 0.400 1.00 0.00 C ATOM 367 O LYS A 28 6.067 6.142 -0.499 1.00 0.00 O ATOM 368 CB LYS A 28 6.386 3.258 -0.608 1.00 0.00 C ATOM 369 CG LYS A 28 7.797 3.546 -0.092 1.00 0.00 C ATOM 370 CD LYS A 28 8.163 2.721 1.141 1.00 0.00 C ATOM 371 CE LYS A 28 7.487 3.230 2.405 1.00 0.00 C ATOM 372 NZ LYS A 28 7.992 2.540 3.622 1.00 0.00 N ATOM 0 H LYS A 28 4.130 4.192 -1.598 1.00 0.00 H new ATOM 0 HA LYS A 28 5.126 3.464 1.099 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.209 2.184 -0.556 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.336 3.539 -1.660 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.516 3.342 -0.885 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.880 4.606 0.149 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.880 1.681 0.975 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.244 2.739 1.279 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.656 4.303 2.500 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.410 3.083 2.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.721 3.083 4.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.580 1.587 3.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.028 2.467 3.575 1.00 0.00 H new