USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=15 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 130:sc= -0.227 USER MOD Set 1.2: A 34 GLN : amide:sc= -4.17! C(o=-4.4!,f=-10!) USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 26 GLN : amide:sc= -8.14! C(o=-8.1!,f=-12!) USER MOD Set 3.1: A 4 HIS :FLIP no HD1:sc= -11.6! C(o=-12!,f=-11!) USER MOD Set 3.2: A 5 TYR OH : rot 135:sc= 0.213 USER MOD Set 4.1: A 2 GLN :FLIP amide:sc= -0.0595 F(o=-3.2!,f=1.1) USER MOD Set 4.2: A 13 TYR OH : rot 72:sc= 1.13 USER MOD Single : A 1 THR N :NH3+ -119:sc= 0.866 (180deg=-1.06) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.207 USER MOD Single : A 3 SER OG : rot 180:sc= 0.114 USER MOD Single : A 7 GLN : amide:sc= 0.695 K(o=0.7,f=-0.95!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 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 41:sc= 0.229 USER MOD Single : A 29 ASN : amide:sc= -2.27! C(o=-2.3!,f=-6.7!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.57 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -6.707 7.258 2.149 1.00 0.00 N ATOM 2 CA THR A 1 -7.006 5.827 1.862 1.00 0.00 C ATOM 3 C THR A 1 -6.471 5.454 0.478 1.00 0.00 C ATOM 4 O THR A 1 -6.151 6.313 -0.318 1.00 0.00 O ATOM 5 CB THR A 1 -8.516 5.577 1.888 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.092 6.848 2.173 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.939 4.670 3.052 1.00 0.00 C ATOM 0 H1 THR A 1 -6.099 7.324 2.990 1.00 0.00 H new ATOM 0 H2 THR A 1 -6.217 7.680 1.334 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.595 7.770 2.323 1.00 0.00 H new ATOM 0 HA THR A 1 -6.526 5.217 2.627 1.00 0.00 H new ATOM 0 HB THR A 1 -8.821 5.114 0.950 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.068 6.765 2.204 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.019 4.524 3.026 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.440 3.705 2.961 1.00 0.00 H new ATOM 0 HG23 THR A 1 -8.659 5.136 3.997 1.00 0.00 H new ATOM 17 N GLN A 2 -6.384 4.170 0.232 1.00 0.00 N ATOM 18 CA GLN A 2 -5.883 3.691 -1.092 1.00 0.00 C ATOM 19 C GLN A 2 -6.841 2.632 -1.652 1.00 0.00 C ATOM 20 O GLN A 2 -7.681 2.119 -0.939 1.00 0.00 O ATOM 21 CB GLN A 2 -4.491 3.078 -0.909 1.00 0.00 C ATOM 22 CG GLN A 2 -3.672 3.290 -2.184 1.00 0.00 C ATOM 23 CD GLN A 2 -3.134 4.724 -2.214 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.364 5.130 -1.246 1.00 0.00 O flip ATOM 25 NE2 GLN A 2 -3.411 5.485 -3.121 1.00 0.00 N flip ATOM 0 H GLN A 2 -6.638 3.434 0.891 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.827 4.528 -1.788 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -3.987 3.539 -0.059 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.576 2.013 -0.691 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.846 2.580 -2.221 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.291 3.104 -3.062 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.014 5.173 -3.882 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.041 6.435 -3.120 1.00 0.00 H new ATOM 34 N SER A 3 -6.696 2.328 -2.912 1.00 0.00 N ATOM 35 CA SER A 3 -7.596 1.322 -3.539 1.00 0.00 C ATOM 36 C SER A 3 -6.885 -0.032 -3.707 1.00 0.00 C ATOM 37 O SER A 3 -5.823 -0.255 -3.161 1.00 0.00 O ATOM 38 CB SER A 3 -8.009 1.858 -4.908 1.00 0.00 C ATOM 39 OG SER A 3 -7.026 2.841 -5.202 1.00 0.00 O ATOM 0 H SER A 3 -5.995 2.732 -3.533 1.00 0.00 H new ATOM 0 HA SER A 3 -8.465 1.162 -2.901 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.021 1.068 -5.659 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.010 2.289 -4.883 1.00 0.00 H new ATOM 0 HG SER A 3 -7.215 3.241 -6.076 1.00 0.00 H new ATOM 45 N HIS A 4 -7.502 -0.903 -4.461 1.00 0.00 N ATOM 46 CA HIS A 4 -6.911 -2.252 -4.690 1.00 0.00 C ATOM 47 C HIS A 4 -5.713 -2.123 -5.660 1.00 0.00 C ATOM 48 O HIS A 4 -5.811 -1.464 -6.672 1.00 0.00 O ATOM 49 CB HIS A 4 -8.016 -3.135 -5.305 1.00 0.00 C ATOM 50 CG HIS A 4 -7.597 -4.613 -5.365 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.432 -5.237 -4.964 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.341 -5.540 -5.770 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.548 -6.575 -5.163 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.773 -6.671 -5.666 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.393 -0.737 -4.929 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.551 -2.695 -3.761 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.928 -3.039 -4.716 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.247 -2.781 -6.310 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.338 -5.394 -6.158 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.831 -7.357 -4.964 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.208 -7.553 -5.938 1.00 0.00 H new ATOM 62 N TYR A 5 -4.609 -2.740 -5.298 1.00 0.00 N ATOM 63 CA TYR A 5 -3.359 -2.674 -6.144 1.00 0.00 C ATOM 64 C TYR A 5 -2.750 -1.270 -6.090 1.00 0.00 C ATOM 65 O TYR A 5 -1.976 -0.895 -6.950 1.00 0.00 O ATOM 66 CB TYR A 5 -3.642 -3.050 -7.605 1.00 0.00 C ATOM 67 CG TYR A 5 -4.354 -4.395 -7.673 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.636 -5.562 -7.544 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.714 -4.463 -7.868 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.266 -6.784 -7.607 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.349 -5.686 -7.933 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.629 -6.857 -7.802 1.00 0.00 C ATOM 73 OH TYR A 5 -6.262 -8.081 -7.869 1.00 0.00 O ATOM 0 H TYR A 5 -4.516 -3.292 -4.446 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.653 -3.396 -5.734 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.256 -2.281 -8.074 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.707 -3.096 -8.164 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.568 -5.518 -7.392 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.288 -3.554 -7.971 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.689 -7.691 -7.503 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.417 -5.728 -8.087 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.075 -8.059 -7.322 1.00 0.00 H new ATOM 83 N GLY A 6 -3.112 -0.526 -5.073 1.00 0.00 N ATOM 84 CA GLY A 6 -2.560 0.848 -4.923 1.00 0.00 C ATOM 85 C GLY A 6 -1.430 0.863 -3.882 1.00 0.00 C ATOM 86 O GLY A 6 -1.384 0.022 -3.008 1.00 0.00 O ATOM 0 H GLY A 6 -3.765 -0.814 -4.344 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.183 1.202 -5.883 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.351 1.533 -4.619 1.00 0.00 H new ATOM 90 N GLN A 7 -0.540 1.816 -3.998 1.00 0.00 N ATOM 91 CA GLN A 7 0.583 1.877 -3.016 1.00 0.00 C ATOM 92 C GLN A 7 0.106 2.431 -1.679 1.00 0.00 C ATOM 93 O GLN A 7 -0.362 3.551 -1.599 1.00 0.00 O ATOM 94 CB GLN A 7 1.685 2.783 -3.548 1.00 0.00 C ATOM 95 CG GLN A 7 2.836 2.763 -2.544 1.00 0.00 C ATOM 96 CD GLN A 7 4.069 3.411 -3.152 1.00 0.00 C ATOM 97 OE1 GLN A 7 4.012 4.043 -4.189 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.202 3.274 -2.532 1.00 0.00 N ATOM 0 H GLN A 7 -0.541 2.541 -4.715 1.00 0.00 H new ATOM 0 HA GLN A 7 0.960 0.864 -2.873 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.025 2.437 -4.524 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.313 3.799 -3.681 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.547 3.293 -1.637 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.060 1.736 -2.256 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.246 2.743 -1.662 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.047 3.697 -2.915 1.00 0.00 H new ATOM 107 N CYS A 8 0.237 1.635 -0.654 1.00 0.00 N ATOM 108 CA CYS A 8 -0.170 2.086 0.684 1.00 0.00 C ATOM 109 C CYS A 8 1.065 2.452 1.496 1.00 0.00 C ATOM 110 O CYS A 8 1.020 3.310 2.353 1.00 0.00 O ATOM 111 CB CYS A 8 -0.878 0.938 1.375 1.00 0.00 C ATOM 112 SG CYS A 8 -0.220 -0.722 1.103 1.00 0.00 S ATOM 0 H CYS A 8 0.612 0.687 -0.697 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.824 2.954 0.601 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.870 1.133 2.447 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.921 0.944 1.058 1.00 0.00 H new ATOM 117 N GLY A 9 2.153 1.795 1.200 1.00 0.00 N ATOM 118 CA GLY A 9 3.395 2.082 1.958 1.00 0.00 C ATOM 119 C GLY A 9 4.643 1.881 1.093 1.00 0.00 C ATOM 120 O GLY A 9 4.560 1.817 -0.120 1.00 0.00 O ATOM 0 H GLY A 9 2.232 1.082 0.475 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.368 3.108 2.326 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.448 1.431 2.831 1.00 0.00 H new ATOM 124 N GLY A 10 5.770 1.781 1.746 1.00 0.00 N ATOM 125 CA GLY A 10 7.041 1.607 1.006 1.00 0.00 C ATOM 126 C GLY A 10 7.862 2.901 1.062 1.00 0.00 C ATOM 127 O GLY A 10 7.315 3.981 1.005 1.00 0.00 O ATOM 0 H GLY A 10 5.859 1.813 2.762 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.613 0.785 1.437 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.834 1.342 -0.031 1.00 0.00 H new ATOM 131 N ILE A 11 9.150 2.768 1.169 1.00 0.00 N ATOM 132 CA ILE A 11 9.998 3.991 1.241 1.00 0.00 C ATOM 133 C ILE A 11 9.646 4.957 0.111 1.00 0.00 C ATOM 134 O ILE A 11 9.123 4.562 -0.913 1.00 0.00 O ATOM 135 CB ILE A 11 11.467 3.590 1.134 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.800 2.647 2.305 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.337 4.854 1.214 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.216 2.079 2.140 1.00 0.00 C ATOM 0 H ILE A 11 9.650 1.880 1.210 1.00 0.00 H new ATOM 0 HA ILE A 11 9.818 4.491 2.192 1.00 0.00 H new ATOM 0 HB ILE A 11 11.660 3.083 0.188 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.724 3.186 3.249 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.076 1.833 2.344 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.389 4.577 1.138 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.079 5.526 0.395 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.162 5.357 2.165 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.441 1.414 2.974 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.278 1.523 1.205 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.936 2.897 2.124 1.00 0.00 H new ATOM 150 N GLY A 12 9.939 6.205 0.326 1.00 0.00 N ATOM 151 CA GLY A 12 9.625 7.222 -0.708 1.00 0.00 C ATOM 152 C GLY A 12 8.135 7.585 -0.671 1.00 0.00 C ATOM 153 O GLY A 12 7.718 8.588 -1.217 1.00 0.00 O ATOM 0 H GLY A 12 10.382 6.564 1.172 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.227 8.115 -0.542 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.888 6.839 -1.694 1.00 0.00 H new ATOM 157 N TYR A 13 7.373 6.761 -0.016 1.00 0.00 N ATOM 158 CA TYR A 13 5.907 7.021 0.076 1.00 0.00 C ATOM 159 C TYR A 13 5.596 7.885 1.300 1.00 0.00 C ATOM 160 O TYR A 13 6.054 7.608 2.390 1.00 0.00 O ATOM 161 CB TYR A 13 5.184 5.678 0.212 1.00 0.00 C ATOM 162 CG TYR A 13 3.680 5.877 0.020 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.162 6.174 -1.226 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.820 5.763 1.090 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.802 6.347 -1.395 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.467 5.934 0.919 1.00 0.00 C ATOM 167 CZ TYR A 13 0.945 6.231 -0.322 1.00 0.00 C ATOM 168 OH TYR A 13 -0.412 6.406 -0.487 1.00 0.00 O ATOM 0 H TYR A 13 7.697 5.919 0.460 1.00 0.00 H new ATOM 0 HA TYR A 13 5.575 7.547 -0.819 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.564 4.974 -0.528 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.381 5.247 1.194 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.825 6.272 -2.073 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.212 5.538 2.071 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.408 6.575 -2.374 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.805 5.835 1.767 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.785 5.637 -0.967 1.00 0.00 H new ATOM 178 N SER A 14 4.821 8.919 1.087 1.00 0.00 N ATOM 179 CA SER A 14 4.453 9.823 2.221 1.00 0.00 C ATOM 180 C SER A 14 2.929 9.965 2.306 1.00 0.00 C ATOM 181 O SER A 14 2.418 10.883 2.918 1.00 0.00 O ATOM 182 CB SER A 14 5.079 11.198 1.983 1.00 0.00 C ATOM 183 OG SER A 14 4.326 11.740 0.906 1.00 0.00 O ATOM 0 H SER A 14 4.428 9.176 0.181 1.00 0.00 H new ATOM 0 HA SER A 14 4.822 9.401 3.156 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.012 11.826 2.872 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.136 11.116 1.729 1.00 0.00 H new ATOM 0 HG SER A 14 4.665 12.633 0.687 1.00 0.00 H new ATOM 189 N GLY A 15 2.241 9.043 1.683 1.00 0.00 N ATOM 190 CA GLY A 15 0.759 9.085 1.700 1.00 0.00 C ATOM 191 C GLY A 15 0.198 8.141 2.781 1.00 0.00 C ATOM 192 O GLY A 15 0.944 7.508 3.504 1.00 0.00 O ATOM 0 H GLY A 15 2.647 8.264 1.164 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.422 10.104 1.890 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.371 8.798 0.723 1.00 0.00 H new ATOM 196 N PRO A 16 -1.115 8.071 2.865 1.00 0.00 N ATOM 197 CA PRO A 16 -1.774 7.207 3.840 1.00 0.00 C ATOM 198 C PRO A 16 -1.559 5.742 3.477 1.00 0.00 C ATOM 199 O PRO A 16 -1.399 5.412 2.321 1.00 0.00 O ATOM 200 CB PRO A 16 -3.263 7.548 3.741 1.00 0.00 C ATOM 201 CG PRO A 16 -3.436 8.461 2.502 1.00 0.00 C ATOM 202 CD PRO A 16 -2.025 8.843 2.008 1.00 0.00 C ATOM 0 HA PRO A 16 -1.380 7.359 4.845 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.860 6.642 3.639 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.604 8.054 4.644 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.990 7.944 1.719 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.007 9.353 2.760 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.890 8.590 0.956 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.847 9.914 2.103 1.00 0.00 H new ATOM 210 N THR A 17 -1.593 4.901 4.465 1.00 0.00 N ATOM 211 CA THR A 17 -1.358 3.443 4.205 1.00 0.00 C ATOM 212 C THR A 17 -2.584 2.607 4.563 1.00 0.00 C ATOM 213 O THR A 17 -2.467 1.444 4.896 1.00 0.00 O ATOM 214 CB THR A 17 -0.160 2.981 5.040 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.642 2.943 6.380 1.00 0.00 O ATOM 216 CG2 THR A 17 0.957 4.023 5.040 1.00 0.00 C ATOM 0 H THR A 17 -1.771 5.149 5.438 1.00 0.00 H new ATOM 0 HA THR A 17 -1.160 3.306 3.142 1.00 0.00 H new ATOM 0 HB THR A 17 0.224 2.038 4.650 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.077 2.651 6.978 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.791 3.662 5.642 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.295 4.194 4.018 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.583 4.957 5.460 1.00 0.00 H new ATOM 224 N VAL A 18 -3.731 3.216 4.485 1.00 0.00 N ATOM 225 CA VAL A 18 -4.983 2.472 4.789 1.00 0.00 C ATOM 226 C VAL A 18 -5.675 2.103 3.471 1.00 0.00 C ATOM 227 O VAL A 18 -5.984 2.959 2.675 1.00 0.00 O ATOM 228 CB VAL A 18 -5.894 3.364 5.636 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.056 2.532 6.180 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.086 3.925 6.810 1.00 0.00 C ATOM 0 H VAL A 18 -3.857 4.194 4.225 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.761 1.559 5.342 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.283 4.179 5.026 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.706 3.166 6.784 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.625 2.115 5.349 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.666 1.721 6.796 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.726 4.562 7.420 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.708 3.103 7.417 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.249 4.510 6.429 1.00 0.00 H new ATOM 240 N CYS A 19 -5.897 0.834 3.261 1.00 0.00 N ATOM 241 CA CYS A 19 -6.535 0.410 1.979 1.00 0.00 C ATOM 242 C CYS A 19 -8.057 0.492 2.048 1.00 0.00 C ATOM 243 O CYS A 19 -8.637 0.580 3.114 1.00 0.00 O ATOM 244 CB CYS A 19 -6.137 -1.019 1.678 1.00 0.00 C ATOM 245 SG CYS A 19 -4.371 -1.396 1.562 1.00 0.00 S ATOM 0 H CYS A 19 -5.669 0.081 3.910 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.193 1.085 1.195 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.565 -1.656 2.452 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.603 -1.305 0.735 1.00 0.00 H new ATOM 250 N ALA A 20 -8.670 0.463 0.892 1.00 0.00 N ATOM 251 CA ALA A 20 -10.151 0.517 0.843 1.00 0.00 C ATOM 252 C ALA A 20 -10.733 -0.776 1.419 1.00 0.00 C ATOM 253 O ALA A 20 -10.090 -1.804 1.407 1.00 0.00 O ATOM 254 CB ALA A 20 -10.587 0.672 -0.620 1.00 0.00 C ATOM 0 H ALA A 20 -8.205 0.404 -0.014 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.512 1.361 1.431 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.675 0.713 -0.673 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.169 1.592 -1.029 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.228 -0.179 -1.199 1.00 0.00 H new ATOM 260 N SER A 21 -11.934 -0.701 1.914 1.00 0.00 N ATOM 261 CA SER A 21 -12.556 -1.923 2.503 1.00 0.00 C ATOM 262 C SER A 21 -12.341 -3.139 1.599 1.00 0.00 C ATOM 263 O SER A 21 -12.399 -3.039 0.391 1.00 0.00 O ATOM 264 CB SER A 21 -14.055 -1.687 2.665 1.00 0.00 C ATOM 265 OG SER A 21 -14.154 -0.819 3.786 1.00 0.00 O ATOM 0 H SER A 21 -12.509 0.141 1.938 1.00 0.00 H new ATOM 0 HA SER A 21 -12.089 -2.119 3.468 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.485 -1.234 1.772 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.589 -2.622 2.837 1.00 0.00 H new ATOM 0 HG SER A 21 -15.097 -0.614 3.959 1.00 0.00 H new ATOM 271 N GLY A 22 -12.094 -4.263 2.212 1.00 0.00 N ATOM 272 CA GLY A 22 -11.888 -5.502 1.416 1.00 0.00 C ATOM 273 C GLY A 22 -10.401 -5.752 1.100 1.00 0.00 C ATOM 274 O GLY A 22 -10.051 -6.802 0.595 1.00 0.00 O ATOM 0 H GLY A 22 -12.026 -4.376 3.223 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.289 -6.354 1.964 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.448 -5.430 0.484 1.00 0.00 H new ATOM 278 N THR A 23 -9.564 -4.790 1.401 1.00 0.00 N ATOM 279 CA THR A 23 -8.104 -4.970 1.113 1.00 0.00 C ATOM 280 C THR A 23 -7.237 -4.559 2.295 1.00 0.00 C ATOM 281 O THR A 23 -7.700 -3.971 3.251 1.00 0.00 O ATOM 282 CB THR A 23 -7.735 -4.111 -0.091 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.577 -2.965 0.000 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.123 -4.800 -1.381 1.00 0.00 C ATOM 0 H THR A 23 -9.821 -3.900 1.827 1.00 0.00 H new ATOM 0 HA THR A 23 -7.924 -6.027 0.915 1.00 0.00 H new ATOM 0 HB THR A 23 -6.666 -3.900 -0.092 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.639 -2.678 0.935 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.850 -4.169 -2.227 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.600 -5.753 -1.456 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.199 -4.975 -1.391 1.00 0.00 H new ATOM 292 N THR A 24 -5.984 -4.886 2.186 1.00 0.00 N ATOM 293 CA THR A 24 -5.021 -4.537 3.269 1.00 0.00 C ATOM 294 C THR A 24 -3.664 -4.205 2.656 1.00 0.00 C ATOM 295 O THR A 24 -3.457 -4.408 1.478 1.00 0.00 O ATOM 296 CB THR A 24 -4.882 -5.723 4.223 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.234 -6.863 3.446 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.916 -5.653 5.340 1.00 0.00 C ATOM 0 H THR A 24 -5.580 -5.382 1.391 1.00 0.00 H new ATOM 0 HA THR A 24 -5.387 -3.671 3.820 1.00 0.00 H new ATOM 0 HB THR A 24 -3.881 -5.744 4.653 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.165 -7.669 3.999 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.794 -6.509 6.003 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.778 -4.732 5.907 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.918 -5.667 4.910 1.00 0.00 H new ATOM 306 N CYS A 25 -2.758 -3.720 3.460 1.00 0.00 N ATOM 307 CA CYS A 25 -1.423 -3.345 2.900 1.00 0.00 C ATOM 308 C CYS A 25 -0.413 -4.494 2.988 1.00 0.00 C ATOM 309 O CYS A 25 -0.420 -5.271 3.920 1.00 0.00 O ATOM 310 CB CYS A 25 -0.877 -2.154 3.675 1.00 0.00 C ATOM 311 SG CYS A 25 0.495 -1.253 2.917 1.00 0.00 S ATOM 0 H CYS A 25 -2.877 -3.568 4.462 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.563 -3.101 1.847 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.694 -1.452 3.841 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.554 -2.505 4.655 1.00 0.00 H new ATOM 316 N GLN A 26 0.434 -4.570 1.988 1.00 0.00 N ATOM 317 CA GLN A 26 1.483 -5.632 1.960 1.00 0.00 C ATOM 318 C GLN A 26 2.806 -5.059 1.440 1.00 0.00 C ATOM 319 O GLN A 26 2.896 -4.626 0.305 1.00 0.00 O ATOM 320 CB GLN A 26 1.044 -6.770 1.030 1.00 0.00 C ATOM 321 CG GLN A 26 -0.144 -7.518 1.640 1.00 0.00 C ATOM 322 CD GLN A 26 -1.414 -6.693 1.475 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.594 -6.004 0.494 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.318 -6.734 2.418 1.00 0.00 N ATOM 0 H GLN A 26 0.441 -3.938 1.188 1.00 0.00 H new ATOM 0 HA GLN A 26 1.620 -6.008 2.974 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.769 -6.368 0.055 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.873 -7.459 0.868 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.263 -8.487 1.155 1.00 0.00 H new ATOM 0 HG3 GLN A 26 0.040 -7.711 2.697 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.168 -7.313 3.244 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.174 -6.187 2.328 1.00 0.00 H new ATOM 333 N VAL A 27 3.803 -5.066 2.280 1.00 0.00 N ATOM 334 CA VAL A 27 5.127 -4.540 1.846 1.00 0.00 C ATOM 335 C VAL A 27 5.735 -5.471 0.805 1.00 0.00 C ATOM 336 O VAL A 27 6.245 -6.521 1.137 1.00 0.00 O ATOM 337 CB VAL A 27 6.059 -4.457 3.052 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.272 -3.599 2.687 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.316 -3.808 4.221 1.00 0.00 C ATOM 0 H VAL A 27 3.760 -5.410 3.239 1.00 0.00 H new ATOM 0 HA VAL A 27 4.995 -3.549 1.412 1.00 0.00 H new ATOM 0 HB VAL A 27 6.385 -5.457 3.336 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.943 -3.535 3.544 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.798 -4.052 1.847 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.940 -2.598 2.410 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.979 -3.747 5.084 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.996 -2.805 3.937 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.443 -4.409 4.476 1.00 0.00 H new ATOM 349 N LEU A 28 5.673 -5.077 -0.439 1.00 0.00 N ATOM 350 CA LEU A 28 6.245 -5.954 -1.490 1.00 0.00 C ATOM 351 C LEU A 28 7.728 -6.093 -1.221 1.00 0.00 C ATOM 352 O LEU A 28 8.271 -7.178 -1.150 1.00 0.00 O ATOM 353 CB LEU A 28 6.090 -5.298 -2.866 1.00 0.00 C ATOM 354 CG LEU A 28 6.024 -6.412 -3.940 1.00 0.00 C ATOM 355 CD1 LEU A 28 4.595 -6.961 -4.017 1.00 0.00 C ATOM 356 CD2 LEU A 28 6.371 -5.859 -5.317 1.00 0.00 C ATOM 0 H LEU A 28 5.259 -4.203 -0.765 1.00 0.00 H new ATOM 0 HA LEU A 28 5.733 -6.916 -1.478 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.186 -4.690 -2.896 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.929 -4.631 -3.064 1.00 0.00 H new ATOM 0 HG LEU A 28 6.735 -7.189 -3.660 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.547 -7.745 -4.773 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.311 -7.372 -3.048 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.910 -6.156 -4.285 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.318 -6.660 -6.055 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.663 -5.074 -5.583 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.380 -5.448 -5.300 1.00 0.00 H new ATOM 368 N ASN A 29 8.339 -4.960 -1.078 1.00 0.00 N ATOM 369 CA ASN A 29 9.783 -4.910 -0.806 1.00 0.00 C ATOM 370 C ASN A 29 10.064 -3.573 -0.053 1.00 0.00 C ATOM 371 O ASN A 29 9.163 -2.772 0.098 1.00 0.00 O ATOM 372 CB ASN A 29 10.513 -5.013 -2.154 1.00 0.00 C ATOM 373 CG ASN A 29 10.501 -3.663 -2.862 1.00 0.00 C ATOM 374 OD1 ASN A 29 11.422 -2.886 -2.744 1.00 0.00 O ATOM 375 ND2 ASN A 29 9.473 -3.342 -3.620 1.00 0.00 N ATOM 0 H ASN A 29 7.884 -4.049 -1.140 1.00 0.00 H new ATOM 0 HA ASN A 29 10.137 -5.728 -0.179 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.541 -5.340 -1.996 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.032 -5.765 -2.780 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.456 -2.444 -4.103 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.694 -3.992 -3.724 1.00 0.00 H new ATOM 382 N PRO A 30 11.288 -3.340 0.405 1.00 0.00 N ATOM 383 CA PRO A 30 11.579 -2.124 1.184 1.00 0.00 C ATOM 384 C PRO A 30 11.459 -0.841 0.352 1.00 0.00 C ATOM 385 O PRO A 30 12.064 0.158 0.673 1.00 0.00 O ATOM 386 CB PRO A 30 13.029 -2.303 1.665 1.00 0.00 C ATOM 387 CG PRO A 30 13.490 -3.717 1.203 1.00 0.00 C ATOM 388 CD PRO A 30 12.450 -4.218 0.191 1.00 0.00 C ATOM 0 HA PRO A 30 10.863 -2.011 1.998 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.673 -1.531 1.244 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.090 -2.213 2.750 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.480 -3.671 0.749 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.561 -4.397 2.052 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.821 -4.145 -0.831 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.197 -5.264 0.365 1.00 0.00 H new ATOM 396 N TYR A 31 10.686 -0.887 -0.691 1.00 0.00 N ATOM 397 CA TYR A 31 10.523 0.334 -1.520 1.00 0.00 C ATOM 398 C TYR A 31 9.133 0.360 -2.158 1.00 0.00 C ATOM 399 O TYR A 31 8.872 1.148 -3.045 1.00 0.00 O ATOM 400 CB TYR A 31 11.572 0.320 -2.627 1.00 0.00 C ATOM 401 CG TYR A 31 12.976 0.428 -2.020 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.539 1.661 -1.763 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.702 -0.712 -1.729 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.805 1.755 -1.220 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.968 -0.617 -1.185 1.00 0.00 C ATOM 406 CZ TYR A 31 15.530 0.617 -0.930 1.00 0.00 C ATOM 407 OH TYR A 31 16.800 0.710 -0.395 1.00 0.00 O ATOM 0 H TYR A 31 10.165 -1.706 -1.004 1.00 0.00 H new ATOM 0 HA TYR A 31 10.643 1.214 -0.888 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.488 -0.599 -3.208 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.399 1.148 -3.314 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.985 2.560 -1.988 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.276 -1.684 -1.929 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.231 2.727 -1.021 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.522 -1.516 -0.957 1.00 0.00 H new ATOM 0 HH TYR A 31 17.162 -0.190 -0.253 1.00 0.00 H new ATOM 417 N TYR A 32 8.263 -0.501 -1.694 1.00 0.00 N ATOM 418 CA TYR A 32 6.898 -0.537 -2.290 1.00 0.00 C ATOM 419 C TYR A 32 5.963 -1.423 -1.486 1.00 0.00 C ATOM 420 O TYR A 32 6.327 -2.517 -1.099 1.00 0.00 O ATOM 421 CB TYR A 32 7.009 -1.147 -3.682 1.00 0.00 C ATOM 422 CG TYR A 32 5.624 -1.350 -4.285 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.737 -0.301 -4.435 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.248 -2.595 -4.688 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.491 -0.521 -4.984 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.026 -2.824 -5.221 1.00 0.00 C ATOM 427 CZ TYR A 32 3.124 -1.790 -5.382 1.00 0.00 C ATOM 428 OH TYR A 32 1.879 -2.023 -5.933 1.00 0.00 O ATOM 0 H TYR A 32 8.436 -1.168 -0.942 1.00 0.00 H new ATOM 0 HA TYR A 32 6.503 0.479 -2.307 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.601 -0.496 -4.325 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.532 -2.102 -3.627 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.020 0.693 -4.122 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.940 -3.417 -4.580 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.801 0.302 -5.103 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.753 -3.824 -5.523 1.00 0.00 H new ATOM 0 HH TYR A 32 1.980 -2.526 -6.768 1.00 0.00 H new ATOM 438 N SER A 33 4.779 -0.933 -1.244 1.00 0.00 N ATOM 439 CA SER A 33 3.789 -1.753 -0.519 1.00 0.00 C ATOM 440 C SER A 33 2.443 -1.637 -1.195 1.00 0.00 C ATOM 441 O SER A 33 1.796 -0.600 -1.146 1.00 0.00 O ATOM 442 CB SER A 33 3.665 -1.285 0.897 1.00 0.00 C ATOM 443 OG SER A 33 4.999 -1.237 1.376 1.00 0.00 O ATOM 0 H SER A 33 4.462 -0.003 -1.519 1.00 0.00 H new ATOM 0 HA SER A 33 4.122 -2.791 -0.527 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.189 -0.306 0.951 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.056 -1.968 1.488 1.00 0.00 H new ATOM 0 HG SER A 33 5.001 -0.934 2.308 1.00 0.00 H new ATOM 449 N GLN A 34 2.050 -2.717 -1.794 1.00 0.00 N ATOM 450 CA GLN A 34 0.754 -2.735 -2.539 1.00 0.00 C ATOM 451 C GLN A 34 -0.437 -3.091 -1.641 1.00 0.00 C ATOM 452 O GLN A 34 -0.287 -3.751 -0.632 1.00 0.00 O ATOM 453 CB GLN A 34 0.862 -3.788 -3.637 1.00 0.00 C ATOM 454 CG GLN A 34 -0.338 -3.662 -4.562 1.00 0.00 C ATOM 455 CD GLN A 34 -0.149 -4.583 -5.773 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.024 -5.783 -5.641 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.121 -4.063 -6.967 1.00 0.00 N ATOM 0 H GLN A 34 2.567 -3.596 -1.804 1.00 0.00 H new ATOM 0 HA GLN A 34 0.577 -1.736 -2.938 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.786 -3.653 -4.199 1.00 0.00 H new ATOM 0 HB3 GLN A 34 0.897 -4.786 -3.200 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.251 -3.927 -4.029 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.450 -2.629 -4.891 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.225 -3.055 -7.087 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.005 -4.663 -7.782 1.00 0.00 H new ATOM 466 N CYS A 35 -1.606 -2.634 -2.045 1.00 0.00 N ATOM 467 CA CYS A 35 -2.840 -2.951 -1.268 1.00 0.00 C ATOM 468 C CYS A 35 -3.483 -4.210 -1.847 1.00 0.00 C ATOM 469 O CYS A 35 -4.005 -4.180 -2.939 1.00 0.00 O ATOM 470 CB CYS A 35 -3.836 -1.791 -1.398 1.00 0.00 C ATOM 471 SG CYS A 35 -3.781 -0.488 -0.146 1.00 0.00 S ATOM 0 H CYS A 35 -1.751 -2.059 -2.875 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.581 -3.105 -0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.683 -1.326 -2.372 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.842 -2.212 -1.400 1.00 0.00 H new ATOM 476 N LEU A 36 -3.431 -5.292 -1.111 1.00 0.00 N ATOM 477 CA LEU A 36 -4.023 -6.569 -1.628 1.00 0.00 C ATOM 478 C LEU A 36 -4.836 -7.254 -0.526 1.00 0.00 C ATOM 479 O LEU A 36 -4.824 -6.718 0.568 1.00 0.00 O ATOM 480 CB LEU A 36 -2.893 -7.527 -2.070 1.00 0.00 C ATOM 481 CG LEU A 36 -1.919 -6.821 -3.040 1.00 0.00 C ATOM 482 CD1 LEU A 36 -0.611 -7.621 -3.092 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.535 -6.759 -4.455 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.420 -8.278 -0.843 1.00 0.00 O ATOM 0 H LEU A 36 -3.009 -5.349 -0.184 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.669 -6.335 -2.474 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.348 -7.881 -1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.323 -8.404 -2.554 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.728 -5.806 -2.691 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.087 -7.134 -3.773 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.172 -7.667 -2.095 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.816 -8.632 -3.444 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.842 -6.260 -5.132 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.727 -7.771 -4.813 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.472 -6.203 -4.420 1.00 0.00 H new TER 496 LEU A 36