USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 231 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 180:sc= 0.669 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.753 K(o=1.4,f=-1.7!) USER MOD Set 2.1: A 4 HIS : no HD1:sc= -0.49 X(o=-0.0037,f=0.12) USER MOD Set 2.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 2.3: A 17 THR OG1 : rot -49:sc= 0.486 USER MOD Single : A 1 THR N :NH3+ -134:sc= 0.098 (180deg=-0.0718) USER MOD Single : A 1 THR OG1 : rot 91:sc= 0.327 USER MOD Single : A 2 GLN : amide:sc= -0.511 X(o=-0.51,f=-0.5) USER MOD Single : A 3 SER OG : rot -50:sc= 0.389 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0.48) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0105 USER MOD Single : A 23 THR OG1 : rot 156:sc= 0.741 USER MOD Single : A 24 THR OG1 : rot 45:sc= 1.27 USER MOD Single : A 26 GLN : amide:sc= -0.0551 X(o=-0.055,f=0) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -145:sc= 0.316 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.368 -10.307 -6.481 1.00 0.00 N ATOM 2 CA THR A 1 -8.876 -9.100 -5.744 1.00 0.00 C ATOM 3 C THR A 1 -9.229 -7.771 -6.452 1.00 0.00 C ATOM 4 O THR A 1 -9.787 -7.816 -7.542 1.00 0.00 O ATOM 5 CB THR A 1 -7.338 -9.181 -5.560 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.740 -9.447 -6.813 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.927 -10.301 -4.600 1.00 0.00 C ATOM 0 H1 THR A 1 -9.825 -10.960 -5.812 1.00 0.00 H new ATOM 0 H2 THR A 1 -10.055 -10.015 -7.205 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.566 -10.785 -6.938 1.00 0.00 H new ATOM 0 HA THR A 1 -9.381 -9.101 -4.778 1.00 0.00 H new ATOM 0 HB THR A 1 -7.008 -8.229 -5.145 1.00 0.00 H new ATOM 0 HG1 THR A 1 -6.524 -8.601 -7.259 1.00 0.00 H new ATOM 0 HG21 THR A 1 -5.841 -10.318 -4.504 1.00 0.00 H new ATOM 0 HG22 THR A 1 -7.375 -10.125 -3.622 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.271 -11.259 -4.990 1.00 0.00 H new ATOM 17 N GLN A 2 -8.879 -6.620 -5.867 1.00 0.00 N ATOM 18 CA GLN A 2 -8.608 -5.388 -6.633 1.00 0.00 C ATOM 19 C GLN A 2 -7.227 -5.491 -7.356 1.00 0.00 C ATOM 20 O GLN A 2 -6.530 -6.501 -7.217 1.00 0.00 O ATOM 21 CB GLN A 2 -8.764 -4.201 -5.650 1.00 0.00 C ATOM 22 CG GLN A 2 -8.544 -2.780 -6.213 1.00 0.00 C ATOM 23 CD GLN A 2 -9.377 -2.440 -7.444 1.00 0.00 C ATOM 24 OE1 GLN A 2 -10.503 -2.878 -7.603 1.00 0.00 O ATOM 25 NE2 GLN A 2 -8.822 -1.702 -8.385 1.00 0.00 N ATOM 0 H GLN A 2 -8.775 -6.511 -4.858 1.00 0.00 H new ATOM 0 HA GLN A 2 -9.315 -5.229 -7.447 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -9.767 -4.244 -5.226 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -8.064 -4.350 -4.828 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -8.768 -2.056 -5.430 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -7.489 -2.663 -6.463 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -7.880 -1.334 -8.255 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -9.335 -1.499 -9.243 1.00 0.00 H new ATOM 34 N SER A 3 -6.863 -4.502 -8.177 1.00 0.00 N ATOM 35 CA SER A 3 -5.536 -4.393 -8.816 1.00 0.00 C ATOM 36 C SER A 3 -5.100 -2.927 -9.053 1.00 0.00 C ATOM 37 O SER A 3 -4.703 -2.555 -10.156 1.00 0.00 O ATOM 38 CB SER A 3 -5.501 -5.240 -10.101 1.00 0.00 C ATOM 39 OG SER A 3 -4.202 -5.221 -10.668 1.00 0.00 O ATOM 0 H SER A 3 -7.490 -3.737 -8.425 1.00 0.00 H new ATOM 0 HA SER A 3 -4.796 -4.796 -8.124 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.792 -6.266 -9.876 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.224 -4.854 -10.819 1.00 0.00 H new ATOM 0 HG SER A 3 -3.890 -4.295 -10.740 1.00 0.00 H new ATOM 45 N HIS A 4 -5.164 -2.092 -8.011 1.00 0.00 N ATOM 46 CA HIS A 4 -4.641 -0.718 -8.020 1.00 0.00 C ATOM 47 C HIS A 4 -3.121 -0.704 -7.717 1.00 0.00 C ATOM 48 O HIS A 4 -2.705 -0.950 -6.588 1.00 0.00 O ATOM 49 CB HIS A 4 -5.450 0.129 -7.021 1.00 0.00 C ATOM 50 CG HIS A 4 -5.162 1.607 -7.090 1.00 0.00 C ATOM 51 ND1 HIS A 4 -4.163 2.125 -7.911 1.00 0.00 N ATOM 52 CD2 HIS A 4 -5.787 2.653 -6.462 1.00 0.00 C ATOM 53 CE1 HIS A 4 -4.147 3.435 -7.674 1.00 0.00 C ATOM 54 NE2 HIS A 4 -5.112 3.805 -6.812 1.00 0.00 N ATOM 0 H HIS A 4 -5.588 -2.355 -7.121 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.757 -0.280 -9.012 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.513 -0.032 -7.202 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -5.242 -0.224 -6.011 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.648 2.588 -5.813 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.442 4.120 -8.121 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.306 4.750 -6.482 1.00 0.00 H new ATOM 62 N ALA A 5 -2.285 -0.523 -8.742 1.00 0.00 N ATOM 63 CA ALA A 5 -0.821 -0.591 -8.627 1.00 0.00 C ATOM 64 C ALA A 5 -0.161 0.617 -7.912 1.00 0.00 C ATOM 65 O ALA A 5 -0.726 1.702 -7.792 1.00 0.00 O ATOM 66 CB ALA A 5 -0.231 -0.815 -10.029 1.00 0.00 C ATOM 0 H ALA A 5 -2.607 -0.322 -9.689 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.590 -1.431 -7.972 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.856 -0.868 -9.962 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.615 -1.748 -10.441 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.515 0.012 -10.680 1.00 0.00 H new ATOM 72 N GLY A 6 1.079 0.431 -7.444 1.00 0.00 N ATOM 73 CA GLY A 6 1.855 1.453 -6.734 1.00 0.00 C ATOM 74 C GLY A 6 1.636 1.430 -5.213 1.00 0.00 C ATOM 75 O GLY A 6 2.439 0.859 -4.481 1.00 0.00 O ATOM 0 H GLY A 6 1.580 -0.451 -7.551 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.914 1.307 -6.944 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.586 2.437 -7.119 1.00 0.00 H new ATOM 79 N GLN A 7 0.565 2.051 -4.708 1.00 0.00 N ATOM 80 CA GLN A 7 0.289 2.126 -3.261 1.00 0.00 C ATOM 81 C GLN A 7 -0.336 0.830 -2.668 1.00 0.00 C ATOM 82 O GLN A 7 -1.075 0.120 -3.342 1.00 0.00 O ATOM 83 CB GLN A 7 -0.535 3.395 -2.963 1.00 0.00 C ATOM 84 CG GLN A 7 -0.501 3.737 -1.459 1.00 0.00 C ATOM 85 CD GLN A 7 -1.128 5.077 -1.094 1.00 0.00 C ATOM 86 OE1 GLN A 7 -1.834 5.701 -1.863 1.00 0.00 O ATOM 87 NE2 GLN A 7 -0.876 5.560 0.108 1.00 0.00 N ATOM 0 H GLN A 7 -0.136 2.516 -5.285 1.00 0.00 H new ATOM 0 HA GLN A 7 1.244 2.203 -2.742 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.141 4.232 -3.539 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.566 3.246 -3.282 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.016 2.949 -0.910 1.00 0.00 H new ATOM 0 HG3 GLN A 7 0.536 3.734 -1.123 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.284 5.038 0.754 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.273 6.456 0.391 1.00 0.00 H new ATOM 96 N CYS A 8 -0.045 0.519 -1.396 1.00 0.00 N ATOM 97 CA CYS A 8 -0.742 -0.526 -0.624 1.00 0.00 C ATOM 98 C CYS A 8 -1.889 0.064 0.238 1.00 0.00 C ATOM 99 O CYS A 8 -3.048 -0.333 0.125 1.00 0.00 O ATOM 100 CB CYS A 8 0.268 -1.310 0.232 1.00 0.00 C ATOM 101 SG CYS A 8 -0.483 -2.694 1.124 1.00 0.00 S ATOM 0 H CYS A 8 0.689 0.990 -0.867 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.207 -1.218 -1.326 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.064 -1.688 -0.410 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.732 -0.632 0.949 1.00 0.00 H new ATOM 106 N GLY A 9 -1.549 1.028 1.105 1.00 0.00 N ATOM 107 CA GLY A 9 -2.464 1.672 2.064 1.00 0.00 C ATOM 108 C GLY A 9 -1.712 2.370 3.212 1.00 0.00 C ATOM 109 O GLY A 9 -1.386 1.745 4.218 1.00 0.00 O ATOM 0 H GLY A 9 -0.599 1.395 1.162 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.081 2.402 1.540 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.139 0.923 2.478 1.00 0.00 H new ATOM 113 N GLY A 10 -1.373 3.657 3.053 1.00 0.00 N ATOM 114 CA GLY A 10 -0.626 4.422 4.067 1.00 0.00 C ATOM 115 C GLY A 10 -1.410 4.778 5.349 1.00 0.00 C ATOM 116 O GLY A 10 -2.638 4.837 5.351 1.00 0.00 O ATOM 0 H GLY A 10 -1.607 4.198 2.221 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.257 3.849 4.350 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.273 5.347 3.611 1.00 0.00 H new ATOM 120 N ILE A 11 -0.701 5.083 6.445 1.00 0.00 N ATOM 121 CA ILE A 11 -1.300 5.720 7.635 1.00 0.00 C ATOM 122 C ILE A 11 -2.044 7.022 7.239 1.00 0.00 C ATOM 123 O ILE A 11 -1.539 7.813 6.443 1.00 0.00 O ATOM 124 CB ILE A 11 -0.216 5.967 8.712 1.00 0.00 C ATOM 125 CG1 ILE A 11 0.431 4.632 9.148 1.00 0.00 C ATOM 126 CG2 ILE A 11 -0.786 6.712 9.934 1.00 0.00 C ATOM 127 CD1 ILE A 11 1.563 4.808 10.170 1.00 0.00 C ATOM 0 H ILE A 11 0.298 4.898 6.535 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.041 5.048 8.068 1.00 0.00 H new ATOM 0 HB ILE A 11 0.550 6.601 8.266 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.337 3.987 9.575 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.822 4.122 8.268 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.005 6.867 10.668 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.183 7.677 9.619 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.585 6.120 10.381 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.972 3.832 10.432 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.350 5.427 9.739 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.172 5.290 11.066 1.00 0.00 H new ATOM 139 N GLY A 12 -3.278 7.225 7.714 1.00 0.00 N ATOM 140 CA GLY A 12 -4.161 8.298 7.225 1.00 0.00 C ATOM 141 C GLY A 12 -4.920 7.925 5.935 1.00 0.00 C ATOM 142 O GLY A 12 -6.149 7.966 5.906 1.00 0.00 O ATOM 0 H GLY A 12 -3.695 6.652 8.448 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.882 8.548 8.003 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.566 9.193 7.042 1.00 0.00 H new ATOM 146 N TYR A 13 -4.218 7.492 4.878 1.00 0.00 N ATOM 147 CA TYR A 13 -4.829 6.885 3.675 1.00 0.00 C ATOM 148 C TYR A 13 -5.345 5.442 3.951 1.00 0.00 C ATOM 149 O TYR A 13 -5.029 4.480 3.249 1.00 0.00 O ATOM 150 CB TYR A 13 -3.852 7.001 2.480 1.00 0.00 C ATOM 151 CG TYR A 13 -4.440 6.963 1.062 1.00 0.00 C ATOM 152 CD1 TYR A 13 -5.635 6.261 0.756 1.00 0.00 C ATOM 153 CD2 TYR A 13 -3.776 7.664 0.025 1.00 0.00 C ATOM 154 CE1 TYR A 13 -6.115 6.212 -0.572 1.00 0.00 C ATOM 155 CE2 TYR A 13 -4.285 7.648 -1.290 1.00 0.00 C ATOM 156 CZ TYR A 13 -5.432 6.898 -1.593 1.00 0.00 C ATOM 157 OH TYR A 13 -5.889 6.839 -2.870 1.00 0.00 O ATOM 0 H TYR A 13 -3.201 7.551 4.828 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.726 7.440 3.400 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.301 7.935 2.588 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.126 6.192 2.562 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.181 5.761 1.543 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.873 8.215 0.243 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.006 5.648 -0.803 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.791 8.214 -2.066 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.304 7.368 -3.452 1.00 0.00 H new ATOM 167 N SER A 14 -6.210 5.299 4.960 1.00 0.00 N ATOM 168 CA SER A 14 -6.776 4.031 5.442 1.00 0.00 C ATOM 169 C SER A 14 -8.012 3.585 4.631 1.00 0.00 C ATOM 170 O SER A 14 -9.065 3.280 5.182 1.00 0.00 O ATOM 171 CB SER A 14 -7.067 4.154 6.951 1.00 0.00 C ATOM 172 OG SER A 14 -5.880 4.492 7.658 1.00 0.00 O ATOM 0 H SER A 14 -6.552 6.101 5.489 1.00 0.00 H new ATOM 0 HA SER A 14 -6.043 3.238 5.290 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.828 4.916 7.120 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.468 3.213 7.329 1.00 0.00 H new ATOM 0 HG SER A 14 -6.079 4.569 8.614 1.00 0.00 H new ATOM 178 N GLY A 15 -7.864 3.540 3.304 1.00 0.00 N ATOM 179 CA GLY A 15 -8.865 3.106 2.318 1.00 0.00 C ATOM 180 C GLY A 15 -8.268 2.063 1.347 1.00 0.00 C ATOM 181 O GLY A 15 -7.114 2.243 0.965 1.00 0.00 O ATOM 0 H GLY A 15 -6.990 3.822 2.860 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.726 2.679 2.832 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.225 3.968 1.756 1.00 0.00 H new ATOM 185 N PRO A 16 -8.987 0.993 0.941 1.00 0.00 N ATOM 186 CA PRO A 16 -8.480 -0.052 0.029 1.00 0.00 C ATOM 187 C PRO A 16 -7.988 0.397 -1.374 1.00 0.00 C ATOM 188 O PRO A 16 -8.507 -0.045 -2.397 1.00 0.00 O ATOM 189 CB PRO A 16 -9.625 -1.074 -0.076 1.00 0.00 C ATOM 190 CG PRO A 16 -10.318 -0.951 1.275 1.00 0.00 C ATOM 191 CD PRO A 16 -10.255 0.553 1.524 1.00 0.00 C ATOM 0 HA PRO A 16 -7.558 -0.450 0.453 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.300 -0.840 -0.899 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.251 -2.083 -0.247 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.344 -1.317 1.243 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -9.802 -1.516 2.052 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.099 1.063 1.059 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.295 0.776 2.590 1.00 0.00 H new ATOM 199 N THR A 17 -6.925 1.198 -1.460 1.00 0.00 N ATOM 200 CA THR A 17 -6.262 1.626 -2.714 1.00 0.00 C ATOM 201 C THR A 17 -5.268 0.574 -3.256 1.00 0.00 C ATOM 202 O THR A 17 -4.169 0.905 -3.693 1.00 0.00 O ATOM 203 CB THR A 17 -5.583 2.995 -2.491 1.00 0.00 C ATOM 204 OG1 THR A 17 -5.015 3.487 -3.686 1.00 0.00 O ATOM 205 CG2 THR A 17 -4.483 2.990 -1.422 1.00 0.00 C ATOM 0 H THR A 17 -6.477 1.587 -0.631 1.00 0.00 H new ATOM 0 HA THR A 17 -7.027 1.726 -3.484 1.00 0.00 H new ATOM 0 HB THR A 17 -6.391 3.638 -2.142 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.472 2.786 -4.103 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.060 3.990 -1.330 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.907 2.686 -0.465 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.699 2.290 -1.710 1.00 0.00 H new ATOM 213 N VAL A 18 -5.651 -0.706 -3.184 1.00 0.00 N ATOM 214 CA VAL A 18 -4.732 -1.852 -3.068 1.00 0.00 C ATOM 215 C VAL A 18 -4.527 -2.681 -4.363 1.00 0.00 C ATOM 216 O VAL A 18 -5.413 -2.798 -5.217 1.00 0.00 O ATOM 217 CB VAL A 18 -5.203 -2.718 -1.873 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.507 -3.476 -2.177 1.00 0.00 C ATOM 219 CG2 VAL A 18 -4.112 -3.682 -1.379 1.00 0.00 C ATOM 0 H VAL A 18 -6.632 -0.984 -3.205 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.733 -1.455 -2.889 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.411 -2.018 -1.064 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.795 -4.068 -1.308 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.298 -2.762 -2.408 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.354 -4.136 -3.031 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.494 -4.265 -0.541 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.827 -4.354 -2.188 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.241 -3.111 -1.057 1.00 0.00 H new ATOM 229 N CYS A 19 -3.352 -3.303 -4.499 1.00 0.00 N ATOM 230 CA CYS A 19 -2.954 -4.109 -5.659 1.00 0.00 C ATOM 231 C CYS A 19 -3.448 -5.588 -5.617 1.00 0.00 C ATOM 232 O CYS A 19 -4.484 -5.905 -5.028 1.00 0.00 O ATOM 233 CB CYS A 19 -1.434 -3.935 -5.828 1.00 0.00 C ATOM 234 SG CYS A 19 -0.430 -4.710 -4.543 1.00 0.00 S ATOM 0 H CYS A 19 -2.628 -3.258 -3.782 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.460 -3.747 -6.554 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.142 -4.346 -6.794 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.206 -2.869 -5.853 1.00 0.00 H new ATOM 239 N ALA A 20 -2.720 -6.500 -6.275 1.00 0.00 N ATOM 240 CA ALA A 20 -2.982 -7.947 -6.323 1.00 0.00 C ATOM 241 C ALA A 20 -2.297 -8.741 -5.172 1.00 0.00 C ATOM 242 O ALA A 20 -1.891 -8.170 -4.160 1.00 0.00 O ATOM 243 CB ALA A 20 -2.571 -8.431 -7.728 1.00 0.00 C ATOM 0 H ALA A 20 -1.894 -6.238 -6.813 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.042 -8.138 -6.156 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.749 -9.503 -7.810 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.161 -7.907 -8.480 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.513 -8.225 -7.889 1.00 0.00 H new ATOM 249 N SER A 21 -2.185 -10.071 -5.313 1.00 0.00 N ATOM 250 CA SER A 21 -1.386 -10.944 -4.423 1.00 0.00 C ATOM 251 C SER A 21 0.085 -11.112 -4.880 1.00 0.00 C ATOM 252 O SER A 21 0.448 -10.729 -5.990 1.00 0.00 O ATOM 253 CB SER A 21 -2.071 -12.314 -4.288 1.00 0.00 C ATOM 254 OG SER A 21 -1.400 -13.108 -3.319 1.00 0.00 O ATOM 0 H SER A 21 -2.653 -10.584 -6.060 1.00 0.00 H new ATOM 0 HA SER A 21 -1.343 -10.451 -3.452 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.114 -12.180 -3.999 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.070 -12.825 -5.251 1.00 0.00 H new ATOM 0 HG SER A 21 -1.847 -13.977 -3.242 1.00 0.00 H new ATOM 260 N GLY A 22 0.912 -11.725 -4.026 1.00 0.00 N ATOM 261 CA GLY A 22 2.376 -11.768 -4.155 1.00 0.00 C ATOM 262 C GLY A 22 3.034 -10.472 -3.648 1.00 0.00 C ATOM 263 O GLY A 22 3.808 -9.842 -4.358 1.00 0.00 O ATOM 0 H GLY A 22 0.573 -12.220 -3.201 1.00 0.00 H new ATOM 0 HA2 GLY A 22 2.765 -12.617 -3.593 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.644 -11.927 -5.199 1.00 0.00 H new ATOM 267 N THR A 23 2.683 -10.085 -2.418 1.00 0.00 N ATOM 268 CA THR A 23 2.765 -8.699 -1.921 1.00 0.00 C ATOM 269 C THR A 23 3.141 -8.685 -0.422 1.00 0.00 C ATOM 270 O THR A 23 2.541 -9.435 0.352 1.00 0.00 O ATOM 271 CB THR A 23 1.399 -7.998 -2.138 1.00 0.00 C ATOM 272 OG1 THR A 23 0.845 -8.281 -3.416 1.00 0.00 O ATOM 273 CG2 THR A 23 1.540 -6.479 -2.028 1.00 0.00 C ATOM 0 H THR A 23 2.325 -10.738 -1.721 1.00 0.00 H new ATOM 0 HA THR A 23 3.539 -8.164 -2.471 1.00 0.00 H new ATOM 0 HB THR A 23 0.739 -8.385 -1.361 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.127 -8.163 -3.384 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.568 -6.011 -2.184 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.913 -6.219 -1.037 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.240 -6.123 -2.784 1.00 0.00 H new ATOM 281 N THR A 24 4.102 -7.858 0.003 1.00 0.00 N ATOM 282 CA THR A 24 4.546 -7.649 1.401 1.00 0.00 C ATOM 283 C THR A 24 4.321 -6.223 1.972 1.00 0.00 C ATOM 284 O THR A 24 4.553 -6.012 3.162 1.00 0.00 O ATOM 285 CB THR A 24 5.971 -8.209 1.650 1.00 0.00 C ATOM 286 OG1 THR A 24 6.929 -7.809 0.694 1.00 0.00 O ATOM 287 CG2 THR A 24 5.945 -9.744 1.622 1.00 0.00 C ATOM 0 H THR A 24 4.627 -7.279 -0.652 1.00 0.00 H new ATOM 0 HA THR A 24 3.862 -8.250 2.000 1.00 0.00 H new ATOM 0 HB THR A 24 6.262 -7.806 2.620 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.837 -6.849 0.521 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.950 -10.128 1.798 1.00 0.00 H new ATOM 0 HG22 THR A 24 5.275 -10.111 2.400 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.592 -10.084 0.649 1.00 0.00 H new ATOM 295 N CYS A 25 3.734 -5.281 1.213 1.00 0.00 N ATOM 296 CA CYS A 25 3.106 -4.034 1.698 1.00 0.00 C ATOM 297 C CYS A 25 4.113 -3.074 2.392 1.00 0.00 C ATOM 298 O CYS A 25 3.976 -2.689 3.557 1.00 0.00 O ATOM 299 CB CYS A 25 1.863 -4.373 2.549 1.00 0.00 C ATOM 300 SG CYS A 25 0.715 -3.012 2.895 1.00 0.00 S ATOM 0 H CYS A 25 3.681 -5.370 0.198 1.00 0.00 H new ATOM 0 HA CYS A 25 2.762 -3.461 0.837 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.310 -5.164 2.043 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.203 -4.781 3.501 1.00 0.00 H new ATOM 305 N GLN A 26 5.148 -2.696 1.641 1.00 0.00 N ATOM 306 CA GLN A 26 6.401 -2.084 2.092 1.00 0.00 C ATOM 307 C GLN A 26 6.328 -0.589 2.499 1.00 0.00 C ATOM 308 O GLN A 26 5.768 0.255 1.800 1.00 0.00 O ATOM 309 CB GLN A 26 7.424 -2.314 0.965 1.00 0.00 C ATOM 310 CG GLN A 26 8.839 -1.736 1.174 1.00 0.00 C ATOM 311 CD GLN A 26 9.531 -2.133 2.476 1.00 0.00 C ATOM 312 OE1 GLN A 26 10.274 -1.366 3.064 1.00 0.00 O ATOM 313 NE2 GLN A 26 9.320 -3.330 2.983 1.00 0.00 N ATOM 0 H GLN A 26 5.133 -2.818 0.628 1.00 0.00 H new ATOM 0 HA GLN A 26 6.687 -2.562 3.029 1.00 0.00 H new ATOM 0 HB2 GLN A 26 7.517 -3.388 0.806 1.00 0.00 H new ATOM 0 HB3 GLN A 26 7.017 -1.890 0.047 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.467 -2.050 0.340 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.777 -0.649 1.134 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.701 -3.985 2.504 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.775 -3.602 3.854 1.00 0.00 H new ATOM 322 N VAL A 27 6.964 -0.240 3.624 1.00 0.00 N ATOM 323 CA VAL A 27 7.025 1.109 4.210 1.00 0.00 C ATOM 324 C VAL A 27 8.241 1.957 3.753 1.00 0.00 C ATOM 325 O VAL A 27 9.346 1.809 4.265 1.00 0.00 O ATOM 326 CB VAL A 27 6.907 0.994 5.750 1.00 0.00 C ATOM 327 CG1 VAL A 27 7.954 0.090 6.434 1.00 0.00 C ATOM 328 CG2 VAL A 27 6.924 2.383 6.405 1.00 0.00 C ATOM 0 H VAL A 27 7.477 -0.924 4.180 1.00 0.00 H new ATOM 0 HA VAL A 27 6.176 1.675 3.826 1.00 0.00 H new ATOM 0 HB VAL A 27 5.947 0.502 5.906 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.780 0.081 7.510 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.869 -0.924 6.044 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.954 0.474 6.232 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.840 2.276 7.487 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.859 2.889 6.162 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.086 2.971 6.032 1.00 0.00 H new ATOM 338 N LEU A 28 8.036 2.920 2.843 1.00 0.00 N ATOM 339 CA LEU A 28 9.066 3.909 2.451 1.00 0.00 C ATOM 340 C LEU A 28 9.238 5.026 3.512 1.00 0.00 C ATOM 341 O LEU A 28 10.340 5.367 3.937 1.00 0.00 O ATOM 342 CB LEU A 28 8.727 4.523 1.076 1.00 0.00 C ATOM 343 CG LEU A 28 9.003 3.581 -0.107 1.00 0.00 C ATOM 344 CD1 LEU A 28 8.041 2.385 -0.145 1.00 0.00 C ATOM 345 CD2 LEU A 28 8.896 4.367 -1.420 1.00 0.00 C ATOM 0 H LEU A 28 7.150 3.040 2.353 1.00 0.00 H new ATOM 0 HA LEU A 28 10.015 3.377 2.382 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.675 4.807 1.065 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.306 5.437 0.944 1.00 0.00 H new ATOM 0 HG LEU A 28 10.010 3.183 0.021 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.280 1.752 -1.000 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.142 1.807 0.774 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.016 2.745 -0.236 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.091 3.700 -2.260 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.893 4.784 -1.514 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.627 5.176 -1.421 1.00 0.00 H new ATOM 357 N ASN A 29 8.113 5.600 3.947 1.00 0.00 N ATOM 358 CA ASN A 29 7.954 6.382 5.179 1.00 0.00 C ATOM 359 C ASN A 29 6.570 6.060 5.808 1.00 0.00 C ATOM 360 O ASN A 29 5.662 5.654 5.077 1.00 0.00 O ATOM 361 CB ASN A 29 8.190 7.874 4.875 1.00 0.00 C ATOM 362 CG ASN A 29 7.110 8.462 3.977 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.077 8.912 4.450 1.00 0.00 O ATOM 364 ND2 ASN A 29 7.311 8.462 2.674 1.00 0.00 N ATOM 0 H ASN A 29 7.241 5.529 3.422 1.00 0.00 H new ATOM 0 HA ASN A 29 8.699 6.112 5.927 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.224 8.432 5.811 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.162 7.995 4.397 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.600 8.841 2.048 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.178 8.083 2.292 1.00 0.00 H new ATOM 371 N PRO A 30 6.381 6.190 7.136 1.00 0.00 N ATOM 372 CA PRO A 30 5.185 5.690 7.832 1.00 0.00 C ATOM 373 C PRO A 30 3.827 6.098 7.204 1.00 0.00 C ATOM 374 O PRO A 30 2.882 5.314 7.191 1.00 0.00 O ATOM 375 CB PRO A 30 5.359 6.098 9.308 1.00 0.00 C ATOM 376 CG PRO A 30 6.480 7.139 9.300 1.00 0.00 C ATOM 377 CD PRO A 30 7.329 6.743 8.095 1.00 0.00 C ATOM 0 HA PRO A 30 5.122 4.606 7.732 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.437 6.514 9.714 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.621 5.240 9.927 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.087 8.151 9.198 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.058 7.113 10.224 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.854 7.604 7.681 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.087 6.010 8.369 1.00 0.00 H new ATOM 385 N TYR A 31 3.730 7.298 6.626 1.00 0.00 N ATOM 386 CA TYR A 31 2.522 7.822 5.964 1.00 0.00 C ATOM 387 C TYR A 31 2.277 7.329 4.508 1.00 0.00 C ATOM 388 O TYR A 31 1.284 7.709 3.891 1.00 0.00 O ATOM 389 CB TYR A 31 2.551 9.356 6.096 1.00 0.00 C ATOM 390 CG TYR A 31 2.494 9.828 7.547 1.00 0.00 C ATOM 391 CD1 TYR A 31 1.254 9.837 8.225 1.00 0.00 C ATOM 392 CD2 TYR A 31 3.687 10.060 8.275 1.00 0.00 C ATOM 393 CE1 TYR A 31 1.208 10.056 9.617 1.00 0.00 C ATOM 394 CE2 TYR A 31 3.636 10.265 9.674 1.00 0.00 C ATOM 395 CZ TYR A 31 2.397 10.246 10.342 1.00 0.00 C ATOM 396 OH TYR A 31 2.348 10.404 11.690 1.00 0.00 O ATOM 0 H TYR A 31 4.510 7.955 6.602 1.00 0.00 H new ATOM 0 HA TYR A 31 1.653 7.409 6.475 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.459 9.739 5.630 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.709 9.779 5.548 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.339 9.676 7.675 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.637 10.080 7.761 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.257 10.078 10.128 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.547 10.436 10.229 1.00 0.00 H new ATOM 0 HH TYR A 31 3.256 10.523 12.039 1.00 0.00 H new ATOM 406 N TYR A 32 3.131 6.452 3.958 1.00 0.00 N ATOM 407 CA TYR A 32 3.042 5.944 2.579 1.00 0.00 C ATOM 408 C TYR A 32 3.536 4.472 2.442 1.00 0.00 C ATOM 409 O TYR A 32 4.661 4.215 2.013 1.00 0.00 O ATOM 410 CB TYR A 32 3.791 6.910 1.629 1.00 0.00 C ATOM 411 CG TYR A 32 3.496 6.773 0.136 1.00 0.00 C ATOM 412 CD1 TYR A 32 2.871 5.609 -0.376 1.00 0.00 C ATOM 413 CD2 TYR A 32 4.130 7.654 -0.772 1.00 0.00 C ATOM 414 CE1 TYR A 32 3.121 5.197 -1.702 1.00 0.00 C ATOM 415 CE2 TYR A 32 4.389 7.233 -2.095 1.00 0.00 C ATOM 416 CZ TYR A 32 3.968 5.960 -2.518 1.00 0.00 C ATOM 417 OH TYR A 32 4.408 5.450 -3.699 1.00 0.00 O ATOM 0 H TYR A 32 3.923 6.066 4.473 1.00 0.00 H new ATOM 0 HA TYR A 32 1.991 5.914 2.292 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.557 7.931 1.929 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.862 6.771 1.778 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.202 5.036 0.250 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.415 8.646 -0.454 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.662 4.298 -2.087 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.909 7.887 -2.780 1.00 0.00 H new ATOM 0 HH TYR A 32 4.985 6.105 -4.144 1.00 0.00 H new ATOM 427 N SER A 33 2.667 3.497 2.752 1.00 0.00 N ATOM 428 CA SER A 33 2.901 2.066 2.465 1.00 0.00 C ATOM 429 C SER A 33 2.556 1.678 1.003 1.00 0.00 C ATOM 430 O SER A 33 1.533 2.106 0.453 1.00 0.00 O ATOM 431 CB SER A 33 2.160 1.184 3.477 1.00 0.00 C ATOM 432 OG SER A 33 2.253 -0.160 3.044 1.00 0.00 O ATOM 0 H SER A 33 1.775 3.677 3.212 1.00 0.00 H new ATOM 0 HA SER A 33 3.971 1.889 2.574 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.597 1.295 4.469 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.116 1.488 3.553 1.00 0.00 H new ATOM 0 HG SER A 33 1.427 -0.635 3.273 1.00 0.00 H new ATOM 438 N GLN A 34 3.420 0.882 0.371 1.00 0.00 N ATOM 439 CA GLN A 34 3.550 0.666 -1.077 1.00 0.00 C ATOM 440 C GLN A 34 3.504 -0.837 -1.463 1.00 0.00 C ATOM 441 O GLN A 34 3.950 -1.692 -0.704 1.00 0.00 O ATOM 442 CB GLN A 34 4.870 1.348 -1.495 1.00 0.00 C ATOM 443 CG GLN A 34 5.076 1.451 -3.017 1.00 0.00 C ATOM 444 CD GLN A 34 6.409 2.089 -3.401 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.436 1.440 -3.494 1.00 0.00 O ATOM 446 NE2 GLN A 34 6.444 3.380 -3.664 1.00 0.00 N ATOM 0 H GLN A 34 4.099 0.329 0.894 1.00 0.00 H new ATOM 0 HA GLN A 34 2.705 1.101 -1.611 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.899 2.350 -1.068 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.704 0.794 -1.064 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.019 0.454 -3.453 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.263 2.035 -3.449 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.594 3.939 -3.591 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.321 3.821 -3.940 1.00 0.00 H new ATOM 455 N CYS A 35 2.968 -1.175 -2.644 1.00 0.00 N ATOM 456 CA CYS A 35 2.947 -2.534 -3.222 1.00 0.00 C ATOM 457 C CYS A 35 4.350 -3.071 -3.640 1.00 0.00 C ATOM 458 O CYS A 35 4.597 -3.370 -4.808 1.00 0.00 O ATOM 459 CB CYS A 35 1.909 -2.565 -4.364 1.00 0.00 C ATOM 460 SG CYS A 35 1.590 -4.203 -5.078 1.00 0.00 S ATOM 0 H CYS A 35 2.519 -0.487 -3.249 1.00 0.00 H new ATOM 0 HA CYS A 35 2.642 -3.235 -2.445 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.969 -2.161 -3.989 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.247 -1.900 -5.159 1.00 0.00 H new ATOM 465 N LEU A 36 5.252 -3.197 -2.663 1.00 0.00 N ATOM 466 CA LEU A 36 6.164 -4.337 -2.505 1.00 0.00 C ATOM 467 C LEU A 36 5.669 -5.177 -1.300 1.00 0.00 C ATOM 468 O LEU A 36 4.491 -5.590 -1.336 1.00 0.00 O ATOM 469 CB LEU A 36 7.629 -3.858 -2.356 1.00 0.00 C ATOM 470 CG LEU A 36 8.270 -3.133 -3.561 1.00 0.00 C ATOM 471 CD1 LEU A 36 7.820 -1.664 -3.685 1.00 0.00 C ATOM 472 CD2 LEU A 36 9.803 -3.149 -3.398 1.00 0.00 C ATOM 473 OXT LEU A 36 6.411 -5.368 -0.308 1.00 0.00 O ATOM 0 H LEU A 36 5.373 -2.489 -1.938 1.00 0.00 H new ATOM 0 HA LEU A 36 6.157 -4.968 -3.394 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.678 -3.189 -1.497 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.244 -4.726 -2.120 1.00 0.00 H new ATOM 0 HG LEU A 36 7.949 -3.661 -4.459 1.00 0.00 H new ATOM 0 HD11 LEU A 36 8.303 -1.207 -4.549 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.738 -1.624 -3.811 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.100 -1.120 -2.783 1.00 0.00 H new ATOM 0 HD21 LEU A 36 10.264 -2.639 -4.244 1.00 0.00 H new ATOM 0 HD22 LEU A 36 10.076 -2.639 -2.474 1.00 0.00 H new ATOM 0 HD23 LEU A 36 10.154 -4.180 -3.360 1.00 0.00 H new TER 485 LEU A 36