USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 235 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 Set 1.1: A 32 TYR OH : rot 120:sc= -2.23 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.493 X(o=-2.7,f=-2.8) USER MOD Set 2.1: A 2 GLN : amide:sc=-0.00157 X(o=1.1,f=0.98) USER MOD Set 2.2: A 13 TYR OH : rot 154:sc= 1.15 USER MOD Set 3.1: A 4 HIS : no HD1:sc= -11.1! C(o=-11!,f=-9.1!) USER MOD Set 3.2: A 5 TYR OH : rot 180:sc= -0.344 USER MOD Single : A 1 THR N :NH3+ -109:sc= 0.919 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.213 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.675 K(o=0.68,f=-1.5!) USER MOD Single : A 14 SER OG : rot 66:sc= 0.0773 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 53:sc= 0.165 USER MOD Single : A 24 THR OG1 : rot 64:sc= 1.13 USER MOD Single : A 26 GLN : amide:sc= -11.6! C(o=-12!,f=-8.8!) USER MOD Single : A 29 ASN : amide:sc= -1.91 K(o=-1.9,f=-6.1!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.632 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.230 7.658 1.333 1.00 0.00 N ATOM 2 CA THR A 1 -7.241 6.170 1.260 1.00 0.00 C ATOM 3 C THR A 1 -6.655 5.715 -0.074 1.00 0.00 C ATOM 4 O THR A 1 -6.321 6.525 -0.919 1.00 0.00 O ATOM 5 CB THR A 1 -8.665 5.635 1.380 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.481 6.794 1.515 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.868 4.841 2.669 1.00 0.00 C ATOM 0 H1 THR A 1 -6.513 7.967 2.020 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.003 8.050 0.397 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.166 7.998 1.633 1.00 0.00 H new ATOM 0 HA THR A 1 -6.642 5.783 2.085 1.00 0.00 H new ATOM 0 HB THR A 1 -8.890 4.995 0.527 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.420 6.525 1.596 1.00 0.00 H new ATOM 0 HG21 THR A 1 -9.895 4.478 2.715 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.183 3.994 2.686 1.00 0.00 H new ATOM 0 HG23 THR A 1 -8.672 5.484 3.527 1.00 0.00 H new ATOM 17 N GLN A 2 -6.546 4.421 -0.231 1.00 0.00 N ATOM 18 CA GLN A 2 -5.995 3.862 -1.501 1.00 0.00 C ATOM 19 C GLN A 2 -7.021 2.927 -2.140 1.00 0.00 C ATOM 20 O GLN A 2 -8.099 2.736 -1.613 1.00 0.00 O ATOM 21 CB GLN A 2 -4.722 3.067 -1.182 1.00 0.00 C ATOM 22 CG GLN A 2 -3.495 3.798 -1.743 1.00 0.00 C ATOM 23 CD GLN A 2 -3.290 5.108 -0.977 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.093 5.115 0.223 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.326 6.236 -1.631 1.00 0.00 N ATOM 0 H GLN A 2 -6.815 3.727 0.466 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.768 4.675 -2.190 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.621 2.943 -0.104 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.789 2.068 -1.613 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.610 3.168 -1.652 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.633 4.002 -2.805 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.491 6.237 -2.638 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.189 7.117 -1.136 1.00 0.00 H new ATOM 34 N SER A 3 -6.664 2.366 -3.264 1.00 0.00 N ATOM 35 CA SER A 3 -7.599 1.430 -3.960 1.00 0.00 C ATOM 36 C SER A 3 -6.957 0.051 -4.091 1.00 0.00 C ATOM 37 O SER A 3 -5.865 -0.175 -3.607 1.00 0.00 O ATOM 38 CB SER A 3 -7.910 1.973 -5.338 1.00 0.00 C ATOM 39 OG SER A 3 -8.649 3.157 -5.088 1.00 0.00 O ATOM 0 H SER A 3 -5.769 2.513 -3.730 1.00 0.00 H new ATOM 0 HA SER A 3 -8.518 1.341 -3.380 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.999 2.183 -5.898 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.488 1.260 -5.926 1.00 0.00 H new ATOM 0 HG SER A 3 -8.892 3.577 -5.939 1.00 0.00 H new ATOM 45 N HIS A 4 -7.639 -0.847 -4.743 1.00 0.00 N ATOM 46 CA HIS A 4 -7.062 -2.207 -4.902 1.00 0.00 C ATOM 47 C HIS A 4 -5.734 -2.080 -5.676 1.00 0.00 C ATOM 48 O HIS A 4 -5.657 -1.345 -6.635 1.00 0.00 O ATOM 49 CB HIS A 4 -8.062 -3.078 -5.680 1.00 0.00 C ATOM 50 CG HIS A 4 -7.625 -4.553 -5.668 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.179 -5.463 -6.332 1.00 0.00 N ATOM 52 CD2 HIS A 4 -6.645 -5.196 -4.928 1.00 0.00 C ATOM 53 CE1 HIS A 4 -7.660 -6.598 -6.087 1.00 0.00 C ATOM 54 NE2 HIS A 4 -6.672 -6.522 -5.203 1.00 0.00 N ATOM 0 H HIS A 4 -8.556 -0.702 -5.166 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.871 -2.670 -3.934 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.054 -2.984 -5.238 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.136 -2.724 -6.708 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.966 -4.715 -4.240 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.986 -7.520 -6.546 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.086 -7.268 -4.828 1.00 0.00 H new ATOM 62 N TYR A 5 -4.724 -2.782 -5.222 1.00 0.00 N ATOM 63 CA TYR A 5 -3.370 -2.702 -5.887 1.00 0.00 C ATOM 64 C TYR A 5 -2.749 -1.319 -5.655 1.00 0.00 C ATOM 65 O TYR A 5 -1.776 -0.964 -6.289 1.00 0.00 O ATOM 66 CB TYR A 5 -3.475 -2.944 -7.405 1.00 0.00 C ATOM 67 CG TYR A 5 -4.308 -4.187 -7.697 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.740 -5.436 -7.600 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.632 -4.079 -8.069 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.480 -6.568 -7.871 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.375 -5.209 -8.339 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.803 -6.463 -8.244 1.00 0.00 C ATOM 73 OH TYR A 5 -6.545 -7.593 -8.518 1.00 0.00 O ATOM 0 H TYR A 5 -4.772 -3.410 -4.419 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.743 -3.477 -5.446 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.927 -2.076 -7.886 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.478 -3.061 -7.829 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.704 -5.531 -7.309 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.089 -3.104 -8.149 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.020 -7.542 -7.791 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.412 -5.113 -8.627 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.457 -7.334 -8.764 1.00 0.00 H new ATOM 83 N GLY A 6 -3.318 -0.569 -4.749 1.00 0.00 N ATOM 84 CA GLY A 6 -2.775 0.789 -4.478 1.00 0.00 C ATOM 85 C GLY A 6 -1.559 0.741 -3.530 1.00 0.00 C ATOM 86 O GLY A 6 -1.406 -0.180 -2.753 1.00 0.00 O ATOM 0 H GLY A 6 -4.128 -0.837 -4.190 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.485 1.259 -5.418 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.555 1.411 -4.038 1.00 0.00 H new ATOM 90 N GLN A 7 -0.722 1.745 -3.627 1.00 0.00 N ATOM 91 CA GLN A 7 0.482 1.799 -2.748 1.00 0.00 C ATOM 92 C GLN A 7 0.128 2.365 -1.374 1.00 0.00 C ATOM 93 O GLN A 7 -0.310 3.492 -1.269 1.00 0.00 O ATOM 94 CB GLN A 7 1.509 2.728 -3.382 1.00 0.00 C ATOM 95 CG GLN A 7 2.672 2.891 -2.407 1.00 0.00 C ATOM 96 CD GLN A 7 3.932 3.272 -3.172 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.888 3.625 -4.334 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.076 3.214 -2.554 1.00 0.00 N ATOM 0 H GLN A 7 -0.822 2.526 -4.275 1.00 0.00 H new ATOM 0 HA GLN A 7 0.872 0.788 -2.634 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.861 2.316 -4.328 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.060 3.696 -3.603 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.436 3.658 -1.670 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.834 1.962 -1.860 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.114 2.918 -1.579 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.934 3.465 -3.045 1.00 0.00 H new ATOM 107 N CYS A 8 0.330 1.574 -0.350 1.00 0.00 N ATOM 108 CA CYS A 8 0.028 2.050 1.013 1.00 0.00 C ATOM 109 C CYS A 8 1.318 2.236 1.813 1.00 0.00 C ATOM 110 O CYS A 8 1.320 2.884 2.840 1.00 0.00 O ATOM 111 CB CYS A 8 -0.830 1.010 1.708 1.00 0.00 C ATOM 112 SG CYS A 8 -0.517 -0.727 1.323 1.00 0.00 S ATOM 0 H CYS A 8 0.691 0.622 -0.410 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.492 3.006 0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.712 1.142 2.784 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.873 1.223 1.473 1.00 0.00 H new ATOM 117 N GLY A 9 2.396 1.664 1.336 1.00 0.00 N ATOM 118 CA GLY A 9 3.672 1.817 2.099 1.00 0.00 C ATOM 119 C GLY A 9 4.911 1.698 1.195 1.00 0.00 C ATOM 120 O GLY A 9 4.823 1.820 -0.012 1.00 0.00 O ATOM 0 H GLY A 9 2.449 1.114 0.478 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.681 2.786 2.598 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.720 1.057 2.879 1.00 0.00 H new ATOM 124 N GLY A 10 6.040 1.457 1.814 1.00 0.00 N ATOM 125 CA GLY A 10 7.296 1.339 1.036 1.00 0.00 C ATOM 126 C GLY A 10 8.064 2.670 1.051 1.00 0.00 C ATOM 127 O GLY A 10 7.476 3.726 0.931 1.00 0.00 O ATOM 0 H GLY A 10 6.139 1.338 2.822 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.918 0.548 1.456 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.069 1.055 0.009 1.00 0.00 H new ATOM 131 N ILE A 11 9.361 2.596 1.202 1.00 0.00 N ATOM 132 CA ILE A 11 10.156 3.857 1.229 1.00 0.00 C ATOM 133 C ILE A 11 9.778 4.740 0.039 1.00 0.00 C ATOM 134 O ILE A 11 9.463 4.254 -1.029 1.00 0.00 O ATOM 135 CB ILE A 11 11.652 3.513 1.163 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.998 2.572 2.318 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.495 4.800 1.294 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.486 2.243 2.254 1.00 0.00 C ATOM 0 H ILE A 11 9.895 1.733 1.306 1.00 0.00 H new ATOM 0 HA ILE A 11 9.944 4.398 2.151 1.00 0.00 H new ATOM 0 HB ILE A 11 11.870 3.035 0.208 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.756 3.040 3.272 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.406 1.659 2.251 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.554 4.548 1.246 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.247 5.482 0.480 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.279 5.281 2.248 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.746 1.572 3.073 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.711 1.759 1.303 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.066 3.162 2.340 1.00 0.00 H new ATOM 150 N GLY A 12 9.826 6.021 0.255 1.00 0.00 N ATOM 151 CA GLY A 12 9.478 6.966 -0.834 1.00 0.00 C ATOM 152 C GLY A 12 7.966 7.254 -0.887 1.00 0.00 C ATOM 153 O GLY A 12 7.479 7.786 -1.865 1.00 0.00 O ATOM 0 H GLY A 12 10.091 6.454 1.139 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.020 7.901 -0.690 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.802 6.553 -1.789 1.00 0.00 H new ATOM 157 N TYR A 13 7.261 6.893 0.163 1.00 0.00 N ATOM 158 CA TYR A 13 5.781 7.143 0.187 1.00 0.00 C ATOM 159 C TYR A 13 5.392 8.027 1.377 1.00 0.00 C ATOM 160 O TYR A 13 5.617 7.669 2.518 1.00 0.00 O ATOM 161 CB TYR A 13 5.057 5.802 0.311 1.00 0.00 C ATOM 162 CG TYR A 13 3.542 6.037 0.380 1.00 0.00 C ATOM 163 CD1 TYR A 13 2.870 6.617 -0.678 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.825 5.671 1.502 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.507 6.823 -0.617 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.466 5.878 1.562 1.00 0.00 C ATOM 167 CZ TYR A 13 0.796 6.455 0.504 1.00 0.00 C ATOM 168 OH TYR A 13 -0.568 6.656 0.565 1.00 0.00 O ATOM 0 H TYR A 13 7.641 6.441 0.995 1.00 0.00 H new ATOM 0 HA TYR A 13 5.498 7.654 -0.734 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.298 5.167 -0.542 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.394 5.277 1.205 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.417 6.912 -1.562 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.335 5.218 2.339 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.995 7.275 -1.453 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.919 5.586 2.446 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.967 6.007 1.182 1.00 0.00 H new ATOM 178 N SER A 14 4.817 9.167 1.075 1.00 0.00 N ATOM 179 CA SER A 14 4.383 10.099 2.162 1.00 0.00 C ATOM 180 C SER A 14 2.865 10.276 2.110 1.00 0.00 C ATOM 181 O SER A 14 2.369 11.378 1.974 1.00 0.00 O ATOM 182 CB SER A 14 5.057 11.459 1.958 1.00 0.00 C ATOM 183 OG SER A 14 4.718 11.819 0.629 1.00 0.00 O ATOM 0 H SER A 14 4.630 9.491 0.126 1.00 0.00 H new ATOM 0 HA SER A 14 4.667 9.686 3.130 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.694 12.195 2.675 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.137 11.392 2.089 1.00 0.00 H new ATOM 0 HG SER A 14 3.752 11.973 0.568 1.00 0.00 H new ATOM 189 N GLY A 15 2.166 9.179 2.220 1.00 0.00 N ATOM 190 CA GLY A 15 0.684 9.235 2.175 1.00 0.00 C ATOM 191 C GLY A 15 0.077 8.244 3.180 1.00 0.00 C ATOM 192 O GLY A 15 0.787 7.486 3.812 1.00 0.00 O ATOM 0 H GLY A 15 2.562 8.246 2.339 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.345 10.246 2.402 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.336 9.001 1.169 1.00 0.00 H new ATOM 196 N PRO A 16 -1.231 8.277 3.310 1.00 0.00 N ATOM 197 CA PRO A 16 -1.922 7.376 4.220 1.00 0.00 C ATOM 198 C PRO A 16 -1.657 5.932 3.828 1.00 0.00 C ATOM 199 O PRO A 16 -1.392 5.637 2.680 1.00 0.00 O ATOM 200 CB PRO A 16 -3.412 7.693 4.061 1.00 0.00 C ATOM 201 CG PRO A 16 -3.530 8.804 2.985 1.00 0.00 C ATOM 202 CD PRO A 16 -2.098 9.198 2.568 1.00 0.00 C ATOM 0 HA PRO A 16 -1.585 7.505 5.248 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.965 6.804 3.758 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.838 8.027 5.007 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.095 8.446 2.125 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.065 9.667 3.382 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.956 9.096 1.492 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.883 10.236 2.821 1.00 0.00 H new ATOM 210 N THR A 17 -1.760 5.066 4.786 1.00 0.00 N ATOM 211 CA THR A 17 -1.493 3.621 4.513 1.00 0.00 C ATOM 212 C THR A 17 -2.772 2.803 4.642 1.00 0.00 C ATOM 213 O THR A 17 -2.746 1.592 4.551 1.00 0.00 O ATOM 214 CB THR A 17 -0.456 3.112 5.519 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.101 3.204 6.784 1.00 0.00 O ATOM 216 CG2 THR A 17 0.747 4.054 5.605 1.00 0.00 C ATOM 0 H THR A 17 -2.017 5.288 5.748 1.00 0.00 H new ATOM 0 HA THR A 17 -1.117 3.513 3.495 1.00 0.00 H new ATOM 0 HB THR A 17 -0.117 2.116 5.235 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.492 2.890 7.485 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.464 3.664 6.328 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.222 4.128 4.627 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.413 5.042 5.922 1.00 0.00 H new ATOM 224 N VAL A 18 -3.868 3.477 4.852 1.00 0.00 N ATOM 225 CA VAL A 18 -5.151 2.743 4.974 1.00 0.00 C ATOM 226 C VAL A 18 -5.638 2.339 3.580 1.00 0.00 C ATOM 227 O VAL A 18 -5.934 3.183 2.757 1.00 0.00 O ATOM 228 CB VAL A 18 -6.200 3.646 5.634 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.478 2.836 5.846 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.685 4.135 6.996 1.00 0.00 C ATOM 0 H VAL A 18 -3.928 4.491 4.943 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.002 1.853 5.585 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.397 4.507 4.994 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.234 3.466 6.315 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.847 2.481 4.884 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.265 1.983 6.490 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.435 4.776 7.460 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.491 3.278 7.641 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.763 4.699 6.855 1.00 0.00 H new ATOM 240 N CYS A 19 -5.714 1.059 3.343 1.00 0.00 N ATOM 241 CA CYS A 19 -6.165 0.594 1.995 1.00 0.00 C ATOM 242 C CYS A 19 -7.694 0.584 1.920 1.00 0.00 C ATOM 243 O CYS A 19 -8.369 0.650 2.926 1.00 0.00 O ATOM 244 CB CYS A 19 -5.640 -0.810 1.735 1.00 0.00 C ATOM 245 SG CYS A 19 -3.841 -1.065 1.717 1.00 0.00 S ATOM 0 H CYS A 19 -5.488 0.322 4.011 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.775 1.278 1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.062 -1.469 2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.032 -1.139 0.773 1.00 0.00 H new ATOM 250 N ALA A 20 -8.205 0.503 0.725 1.00 0.00 N ATOM 251 CA ALA A 20 -9.684 0.488 0.560 1.00 0.00 C ATOM 252 C ALA A 20 -10.294 -0.691 1.325 1.00 0.00 C ATOM 253 O ALA A 20 -9.632 -1.673 1.590 1.00 0.00 O ATOM 254 CB ALA A 20 -10.013 0.357 -0.932 1.00 0.00 C ATOM 0 H ALA A 20 -7.667 0.447 -0.140 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.101 1.413 0.957 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.095 0.345 -1.066 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.590 1.203 -1.474 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.589 -0.570 -1.318 1.00 0.00 H new ATOM 260 N SER A 21 -11.549 -0.567 1.662 1.00 0.00 N ATOM 261 CA SER A 21 -12.220 -1.667 2.415 1.00 0.00 C ATOM 262 C SER A 21 -12.165 -2.979 1.625 1.00 0.00 C ATOM 263 O SER A 21 -12.248 -2.983 0.414 1.00 0.00 O ATOM 264 CB SER A 21 -13.683 -1.283 2.643 1.00 0.00 C ATOM 265 OG SER A 21 -13.623 -0.215 3.573 1.00 0.00 O ATOM 0 H SER A 21 -12.135 0.241 1.451 1.00 0.00 H new ATOM 0 HA SER A 21 -11.706 -1.811 3.365 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.163 -0.975 1.714 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.258 -2.121 3.036 1.00 0.00 H new ATOM 0 HG SER A 21 -14.531 0.095 3.774 1.00 0.00 H new ATOM 271 N GLY A 22 -12.024 -4.068 2.334 1.00 0.00 N ATOM 272 CA GLY A 22 -11.978 -5.384 1.649 1.00 0.00 C ATOM 273 C GLY A 22 -10.535 -5.819 1.336 1.00 0.00 C ATOM 274 O GLY A 22 -10.293 -6.974 1.039 1.00 0.00 O ATOM 0 H GLY A 22 -11.940 -4.099 3.350 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.456 -6.136 2.276 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.550 -5.331 0.723 1.00 0.00 H new ATOM 278 N THR A 23 -9.613 -4.888 1.415 1.00 0.00 N ATOM 279 CA THR A 23 -8.185 -5.229 1.111 1.00 0.00 C ATOM 280 C THR A 23 -7.280 -5.018 2.331 1.00 0.00 C ATOM 281 O THR A 23 -7.728 -4.661 3.403 1.00 0.00 O ATOM 282 CB THR A 23 -7.699 -4.311 -0.018 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.453 -3.115 0.141 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.086 -4.847 -1.391 1.00 0.00 C ATOM 0 H THR A 23 -9.784 -3.916 1.674 1.00 0.00 H new ATOM 0 HA THR A 23 -8.135 -6.280 0.825 1.00 0.00 H new ATOM 0 HB THR A 23 -6.616 -4.203 0.034 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.366 -2.793 1.063 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.723 -4.168 -2.162 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.641 -5.831 -1.536 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.171 -4.926 -1.458 1.00 0.00 H new ATOM 292 N THR A 24 -6.012 -5.256 2.120 1.00 0.00 N ATOM 293 CA THR A 24 -5.008 -5.077 3.213 1.00 0.00 C ATOM 294 C THR A 24 -3.694 -4.592 2.602 1.00 0.00 C ATOM 295 O THR A 24 -3.552 -4.586 1.401 1.00 0.00 O ATOM 296 CB THR A 24 -4.772 -6.410 3.925 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.353 -7.392 3.072 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.545 -6.496 5.240 1.00 0.00 C ATOM 0 H THR A 24 -5.625 -5.569 1.230 1.00 0.00 H new ATOM 0 HA THR A 24 -5.379 -4.348 3.933 1.00 0.00 H new ATOM 0 HB THR A 24 -3.708 -6.535 4.128 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.877 -7.404 2.215 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.350 -7.458 5.714 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.225 -5.693 5.904 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.612 -6.399 5.042 1.00 0.00 H new ATOM 306 N CYS A 25 -2.756 -4.215 3.437 1.00 0.00 N ATOM 307 CA CYS A 25 -1.454 -3.710 2.892 1.00 0.00 C ATOM 308 C CYS A 25 -0.352 -4.782 2.940 1.00 0.00 C ATOM 309 O CYS A 25 0.071 -5.193 4.002 1.00 0.00 O ATOM 310 CB CYS A 25 -1.013 -2.506 3.722 1.00 0.00 C ATOM 311 SG CYS A 25 0.290 -1.461 3.025 1.00 0.00 S ATOM 0 H CYS A 25 -2.831 -4.233 4.454 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.606 -3.437 1.848 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.887 -1.881 3.904 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.673 -2.869 4.692 1.00 0.00 H new ATOM 316 N GLN A 26 0.090 -5.205 1.777 1.00 0.00 N ATOM 317 CA GLN A 26 1.192 -6.226 1.719 1.00 0.00 C ATOM 318 C GLN A 26 2.504 -5.553 1.300 1.00 0.00 C ATOM 319 O GLN A 26 2.601 -5.006 0.218 1.00 0.00 O ATOM 320 CB GLN A 26 0.859 -7.322 0.684 1.00 0.00 C ATOM 321 CG GLN A 26 -0.316 -8.203 1.154 1.00 0.00 C ATOM 322 CD GLN A 26 -1.194 -7.454 2.145 1.00 0.00 C ATOM 323 OE1 GLN A 26 -0.897 -7.371 3.320 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.289 -6.897 1.716 1.00 0.00 N ATOM 0 H GLN A 26 -0.260 -4.892 0.872 1.00 0.00 H new ATOM 0 HA GLN A 26 1.293 -6.672 2.708 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.609 -6.859 -0.271 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.738 -7.945 0.516 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.912 -8.510 0.294 1.00 0.00 H new ATOM 0 HG3 GLN A 26 0.068 -9.112 1.617 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.543 -6.964 0.730 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.893 -6.394 2.365 1.00 0.00 H new ATOM 333 N VAL A 27 3.488 -5.603 2.162 1.00 0.00 N ATOM 334 CA VAL A 27 4.798 -4.978 1.811 1.00 0.00 C ATOM 335 C VAL A 27 5.464 -5.779 0.689 1.00 0.00 C ATOM 336 O VAL A 27 5.574 -6.985 0.779 1.00 0.00 O ATOM 337 CB VAL A 27 5.707 -4.987 3.041 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.906 -4.073 2.778 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.931 -4.461 4.250 1.00 0.00 C ATOM 0 H VAL A 27 3.443 -6.043 3.081 1.00 0.00 H new ATOM 0 HA VAL A 27 4.633 -3.953 1.479 1.00 0.00 H new ATOM 0 HB VAL A 27 6.048 -6.003 3.240 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.561 -4.072 3.649 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.457 -4.436 1.910 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.555 -3.059 2.587 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.577 -4.467 5.128 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.596 -3.443 4.052 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.066 -5.098 4.432 1.00 0.00 H new ATOM 349 N LEU A 28 5.899 -5.103 -0.349 1.00 0.00 N ATOM 350 CA LEU A 28 6.542 -5.860 -1.463 1.00 0.00 C ATOM 351 C LEU A 28 8.047 -5.889 -1.243 1.00 0.00 C ATOM 352 O LEU A 28 8.660 -6.937 -1.180 1.00 0.00 O ATOM 353 CB LEU A 28 6.296 -5.156 -2.809 1.00 0.00 C ATOM 354 CG LEU A 28 6.313 -6.238 -3.923 1.00 0.00 C ATOM 355 CD1 LEU A 28 4.927 -6.886 -4.023 1.00 0.00 C ATOM 356 CD2 LEU A 28 6.626 -5.625 -5.283 1.00 0.00 C ATOM 0 H LEU A 28 5.839 -4.092 -0.470 1.00 0.00 H new ATOM 0 HA LEU A 28 6.119 -6.864 -1.480 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.339 -4.635 -2.798 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.065 -4.406 -2.994 1.00 0.00 H new ATOM 0 HG LEU A 28 7.079 -6.968 -3.664 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.936 -7.646 -4.804 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.672 -7.349 -3.070 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.186 -6.124 -4.266 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.631 -6.407 -6.042 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.867 -4.883 -5.531 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.604 -5.146 -5.250 1.00 0.00 H new ATOM 368 N ASN A 29 8.601 -4.720 -1.130 1.00 0.00 N ATOM 369 CA ASN A 29 10.062 -4.600 -0.936 1.00 0.00 C ATOM 370 C ASN A 29 10.346 -3.249 -0.204 1.00 0.00 C ATOM 371 O ASN A 29 9.425 -2.495 0.038 1.00 0.00 O ATOM 372 CB ASN A 29 10.699 -4.678 -2.333 1.00 0.00 C ATOM 373 CG ASN A 29 10.572 -3.331 -3.043 1.00 0.00 C ATOM 374 OD1 ASN A 29 11.440 -2.488 -2.956 1.00 0.00 O ATOM 375 ND2 ASN A 29 9.499 -3.087 -3.765 1.00 0.00 N ATOM 0 H ASN A 29 8.096 -3.834 -1.164 1.00 0.00 H new ATOM 0 HA ASN A 29 10.486 -5.392 -0.318 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.750 -4.955 -2.247 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.211 -5.455 -2.921 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.401 -2.194 -4.247 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.765 -3.791 -3.842 1.00 0.00 H new ATOM 382 N PRO A 30 11.601 -2.958 0.141 1.00 0.00 N ATOM 383 CA PRO A 30 11.916 -1.727 0.891 1.00 0.00 C ATOM 384 C PRO A 30 11.643 -0.452 0.083 1.00 0.00 C ATOM 385 O PRO A 30 12.244 0.574 0.329 1.00 0.00 O ATOM 386 CB PRO A 30 13.415 -1.838 1.220 1.00 0.00 C ATOM 387 CG PRO A 30 13.889 -3.233 0.723 1.00 0.00 C ATOM 388 CD PRO A 30 12.776 -3.789 -0.175 1.00 0.00 C ATOM 0 HA PRO A 30 11.287 -1.646 1.777 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.977 -1.043 0.730 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.583 -1.733 2.292 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.825 -3.148 0.170 1.00 0.00 H new ATOM 0 HG3 PRO A 30 14.075 -3.900 1.565 1.00 0.00 H new ATOM 0 HD2 PRO A 30 13.042 -3.716 -1.229 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.586 -4.842 0.034 1.00 0.00 H new ATOM 396 N TYR A 31 10.756 -0.537 -0.866 1.00 0.00 N ATOM 397 CA TYR A 31 10.433 0.674 -1.660 1.00 0.00 C ATOM 398 C TYR A 31 9.007 0.598 -2.202 1.00 0.00 C ATOM 399 O TYR A 31 8.648 1.337 -3.095 1.00 0.00 O ATOM 400 CB TYR A 31 11.397 0.757 -2.835 1.00 0.00 C ATOM 401 CG TYR A 31 12.803 1.053 -2.319 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.187 2.347 -2.029 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.708 0.030 -2.137 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.458 2.613 -1.565 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.981 0.295 -1.674 1.00 0.00 C ATOM 406 CZ TYR A 31 15.365 1.589 -1.383 1.00 0.00 C ATOM 407 OH TYR A 31 16.638 1.855 -0.921 1.00 0.00 O ATOM 0 H TYR A 31 10.247 -1.383 -1.123 1.00 0.00 H new ATOM 0 HA TYR A 31 10.522 1.552 -1.020 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.392 -0.181 -3.391 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.079 1.538 -3.525 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.486 3.157 -2.167 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.419 -0.987 -2.358 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.746 3.630 -1.342 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.682 -0.516 -1.538 1.00 0.00 H new ATOM 0 HH TYR A 31 17.142 1.018 -0.851 1.00 0.00 H new ATOM 417 N TYR A 32 8.212 -0.289 -1.656 1.00 0.00 N ATOM 418 CA TYR A 32 6.821 -0.402 -2.175 1.00 0.00 C ATOM 419 C TYR A 32 5.980 -1.383 -1.380 1.00 0.00 C ATOM 420 O TYR A 32 6.425 -2.465 -1.046 1.00 0.00 O ATOM 421 CB TYR A 32 6.893 -0.941 -3.594 1.00 0.00 C ATOM 422 CG TYR A 32 5.492 -1.266 -4.104 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.493 -0.315 -4.139 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.217 -2.523 -4.541 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.238 -0.646 -4.609 1.00 0.00 C ATOM 426 CE2 TYR A 32 3.985 -2.859 -5.003 1.00 0.00 C ATOM 427 CZ TYR A 32 2.974 -1.924 -5.047 1.00 0.00 C ATOM 428 OH TYR A 32 1.724 -2.259 -5.529 1.00 0.00 O ATOM 0 H TYR A 32 8.459 -0.922 -0.895 1.00 0.00 H new ATOM 0 HA TYR A 32 6.365 0.586 -2.110 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.365 -0.206 -4.247 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.515 -1.836 -3.620 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.693 0.690 -3.798 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.995 -3.271 -4.520 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.459 0.102 -4.633 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.796 -3.868 -5.339 1.00 0.00 H new ATOM 0 HH TYR A 32 1.802 -2.564 -6.457 1.00 0.00 H new ATOM 438 N SER A 33 4.780 -0.978 -1.095 1.00 0.00 N ATOM 439 CA SER A 33 3.847 -1.884 -0.401 1.00 0.00 C ATOM 440 C SER A 33 2.498 -1.771 -1.066 1.00 0.00 C ATOM 441 O SER A 33 1.845 -0.736 -0.992 1.00 0.00 O ATOM 442 CB SER A 33 3.712 -1.519 1.049 1.00 0.00 C ATOM 443 OG SER A 33 5.038 -1.580 1.559 1.00 0.00 O ATOM 0 H SER A 33 4.408 -0.054 -1.315 1.00 0.00 H new ATOM 0 HA SER A 33 4.231 -2.902 -0.460 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.287 -0.523 1.169 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.054 -2.212 1.573 1.00 0.00 H new ATOM 0 HG SER A 33 5.033 -1.350 2.512 1.00 0.00 H new ATOM 449 N GLN A 34 2.110 -2.845 -1.678 1.00 0.00 N ATOM 450 CA GLN A 34 0.817 -2.866 -2.425 1.00 0.00 C ATOM 451 C GLN A 34 -0.384 -3.123 -1.506 1.00 0.00 C ATOM 452 O GLN A 34 -0.232 -3.560 -0.383 1.00 0.00 O ATOM 453 CB GLN A 34 0.906 -4.020 -3.434 1.00 0.00 C ATOM 454 CG GLN A 34 -0.228 -3.927 -4.454 1.00 0.00 C ATOM 455 CD GLN A 34 0.180 -4.693 -5.713 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.774 -5.750 -5.645 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.115 -4.196 -6.882 1.00 0.00 N ATOM 0 H GLN A 34 2.633 -3.721 -1.697 1.00 0.00 H new ATOM 0 HA GLN A 34 0.666 -1.896 -2.899 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.868 -3.990 -3.946 1.00 0.00 H new ATOM 0 HB3 GLN A 34 0.854 -4.974 -2.910 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.145 -4.345 -4.038 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.434 -2.884 -4.696 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.614 -3.309 -6.948 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.153 -4.695 -7.731 1.00 0.00 H new ATOM 466 N CYS A 35 -1.563 -2.833 -2.024 1.00 0.00 N ATOM 467 CA CYS A 35 -2.811 -3.060 -1.230 1.00 0.00 C ATOM 468 C CYS A 35 -3.619 -4.208 -1.852 1.00 0.00 C ATOM 469 O CYS A 35 -4.126 -4.075 -2.945 1.00 0.00 O ATOM 470 CB CYS A 35 -3.672 -1.786 -1.249 1.00 0.00 C ATOM 471 SG CYS A 35 -3.233 -0.438 -0.114 1.00 0.00 S ATOM 0 H CYS A 35 -1.708 -2.451 -2.958 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.538 -3.311 -0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.654 -1.387 -2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.701 -2.076 -1.039 1.00 0.00 H new ATOM 476 N LEU A 36 -3.722 -5.307 -1.143 1.00 0.00 N ATOM 477 CA LEU A 36 -4.496 -6.474 -1.687 1.00 0.00 C ATOM 478 C LEU A 36 -5.443 -7.026 -0.616 1.00 0.00 C ATOM 479 O LEU A 36 -6.538 -7.402 -1.000 1.00 0.00 O ATOM 480 CB LEU A 36 -3.526 -7.590 -2.103 1.00 0.00 C ATOM 481 CG LEU A 36 -2.400 -7.024 -2.999 1.00 0.00 C ATOM 482 CD1 LEU A 36 -1.281 -8.076 -3.143 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.953 -6.708 -4.394 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.014 -7.046 0.525 1.00 0.00 O ATOM 0 H LEU A 36 -3.309 -5.448 -0.221 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.072 -6.136 -2.548 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.094 -8.054 -1.216 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -4.068 -8.370 -2.639 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.008 -6.115 -2.542 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.487 -7.678 -3.774 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.877 -8.315 -2.159 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.687 -8.980 -3.597 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.155 -6.310 -5.020 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.347 -7.619 -4.844 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.751 -5.970 -4.311 1.00 0.00 H new TER 496 LEU A 36