USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=14 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 -107:sc= 0.738 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.272 K(o=0.47,f=-5.3!) USER MOD Set 2.1: A 4 HIS :FLIP no HE2:sc= -9.81! C(o=-11!,f=-9.3!) USER MOD Set 2.2: A 5 TYR OH : rot 114:sc= 0.518 USER MOD Single : A 1 THR N :NH3+ -121:sc= 0.886 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.271 USER MOD Single : A 2 GLN : amide:sc= -0.264 K(o=-0.26,f=-3.4!) USER MOD Single : A 3 SER OG : rot 82:sc= 0.0873 USER MOD Single : A 7 GLN : amide:sc= -0.0887 K(o=-0.089,f=-1.8!) USER MOD Single : A 13 TYR OH : rot 158:sc= 0.235 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00563 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 55:sc= 0.913 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -9.17! C(o=-9.2!,f=-19!) USER MOD Single : A 29 ASN : amide:sc= -4.92! C(o=-4.9!,f=-4.8!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0878 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.329 7.332 1.476 1.00 0.00 N ATOM 2 CA THR A 1 -7.933 5.894 1.525 1.00 0.00 C ATOM 3 C THR A 1 -7.223 5.508 0.228 1.00 0.00 C ATOM 4 O THR A 1 -7.007 6.335 -0.637 1.00 0.00 O ATOM 5 CB THR A 1 -9.158 4.996 1.694 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.276 5.878 1.643 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.202 4.363 3.081 1.00 0.00 C ATOM 0 H1 THR A 1 -7.884 7.842 2.266 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.016 7.748 0.576 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.363 7.410 1.552 1.00 0.00 H new ATOM 0 HA THR A 1 -7.267 5.758 2.377 1.00 0.00 H new ATOM 0 HB THR A 1 -9.146 4.211 0.938 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.104 5.363 1.744 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.086 3.731 3.165 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.308 3.758 3.233 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.243 5.147 3.837 1.00 0.00 H new ATOM 17 N GLN A 2 -6.877 4.250 0.131 1.00 0.00 N ATOM 18 CA GLN A 2 -6.187 3.749 -1.095 1.00 0.00 C ATOM 19 C GLN A 2 -7.033 2.642 -1.734 1.00 0.00 C ATOM 20 O GLN A 2 -7.760 1.947 -1.051 1.00 0.00 O ATOM 21 CB GLN A 2 -4.811 3.188 -0.694 1.00 0.00 C ATOM 22 CG GLN A 2 -3.700 3.944 -1.437 1.00 0.00 C ATOM 23 CD GLN A 2 -3.760 5.436 -1.092 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.912 5.815 0.053 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.649 6.314 -2.055 1.00 0.00 N ATOM 0 H GLN A 2 -7.043 3.546 0.850 1.00 0.00 H new ATOM 0 HA GLN A 2 -6.058 4.560 -1.812 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.670 3.283 0.383 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.760 2.125 -0.930 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.726 3.538 -1.163 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.812 3.806 -2.512 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.521 6.002 -3.018 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.690 7.311 -1.843 1.00 0.00 H new ATOM 34 N SER A 3 -6.923 2.500 -3.029 1.00 0.00 N ATOM 35 CA SER A 3 -7.738 1.458 -3.721 1.00 0.00 C ATOM 36 C SER A 3 -6.929 0.187 -3.977 1.00 0.00 C ATOM 37 O SER A 3 -5.749 0.123 -3.698 1.00 0.00 O ATOM 38 CB SER A 3 -8.213 2.016 -5.054 1.00 0.00 C ATOM 39 OG SER A 3 -7.553 3.270 -5.165 1.00 0.00 O ATOM 0 H SER A 3 -6.312 3.052 -3.631 1.00 0.00 H new ATOM 0 HA SER A 3 -8.581 1.200 -3.080 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.950 1.354 -5.879 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.296 2.134 -5.073 1.00 0.00 H new ATOM 0 HG SER A 3 -6.641 3.132 -5.496 1.00 0.00 H new ATOM 45 N HIS A 4 -7.599 -0.805 -4.507 1.00 0.00 N ATOM 46 CA HIS A 4 -6.910 -2.088 -4.811 1.00 0.00 C ATOM 47 C HIS A 4 -5.655 -1.773 -5.650 1.00 0.00 C ATOM 48 O HIS A 4 -5.714 -0.957 -6.540 1.00 0.00 O ATOM 49 CB HIS A 4 -7.889 -2.964 -5.615 1.00 0.00 C ATOM 50 CG HIS A 4 -7.352 -4.393 -5.776 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.225 -4.992 -5.246 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -7.935 -5.300 -6.417 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.194 -6.296 -5.619 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.302 -6.399 -6.345 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.592 -0.779 -4.741 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.610 -2.612 -3.904 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.855 -2.990 -5.111 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.054 -2.522 -6.598 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.527 -4.527 -4.666 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.858 -5.164 -6.961 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.460 -7.053 -5.386 1.00 0.00 H new ATOM 62 N TYR A 5 -4.550 -2.404 -5.320 1.00 0.00 N ATOM 63 CA TYR A 5 -3.265 -2.145 -6.068 1.00 0.00 C ATOM 64 C TYR A 5 -2.742 -0.747 -5.735 1.00 0.00 C ATOM 65 O TYR A 5 -2.017 -0.155 -6.509 1.00 0.00 O ATOM 66 CB TYR A 5 -3.471 -2.254 -7.592 1.00 0.00 C ATOM 67 CG TYR A 5 -4.195 -3.551 -7.937 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.493 -4.730 -8.008 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.553 -3.561 -8.186 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.132 -5.910 -8.324 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.195 -4.742 -8.504 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.489 -5.926 -8.575 1.00 0.00 C ATOM 73 OH TYR A 5 -6.124 -7.104 -8.908 1.00 0.00 O ATOM 0 H TYR A 5 -4.478 -3.087 -4.566 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.542 -2.900 -5.759 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.048 -1.401 -7.950 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.507 -2.222 -8.099 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.430 -4.732 -7.814 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.116 -2.641 -8.132 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.566 -6.829 -8.376 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.257 -4.739 -8.699 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.749 -7.351 -8.195 1.00 0.00 H new ATOM 83 N GLY A 6 -3.120 -0.252 -4.582 1.00 0.00 N ATOM 84 CA GLY A 6 -2.664 1.102 -4.174 1.00 0.00 C ATOM 85 C GLY A 6 -1.460 1.026 -3.220 1.00 0.00 C ATOM 86 O GLY A 6 -1.323 0.088 -2.460 1.00 0.00 O ATOM 0 H GLY A 6 -3.723 -0.729 -3.911 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.393 1.678 -5.059 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.483 1.632 -3.687 1.00 0.00 H new ATOM 90 N GLN A 7 -0.615 2.020 -3.285 1.00 0.00 N ATOM 91 CA GLN A 7 0.578 2.036 -2.394 1.00 0.00 C ATOM 92 C GLN A 7 0.208 2.554 -1.012 1.00 0.00 C ATOM 93 O GLN A 7 -0.092 3.720 -0.845 1.00 0.00 O ATOM 94 CB GLN A 7 1.624 2.961 -2.988 1.00 0.00 C ATOM 95 CG GLN A 7 2.800 3.035 -2.020 1.00 0.00 C ATOM 96 CD GLN A 7 4.061 3.423 -2.778 1.00 0.00 C ATOM 97 OE1 GLN A 7 4.017 3.817 -3.926 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.205 3.322 -2.170 1.00 0.00 N ATOM 0 H GLN A 7 -0.700 2.818 -3.914 1.00 0.00 H new ATOM 0 HA GLN A 7 0.962 1.020 -2.306 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.953 2.589 -3.958 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.204 3.953 -3.153 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.595 3.765 -1.238 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.941 2.072 -1.528 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.243 2.991 -1.206 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.065 3.574 -2.657 1.00 0.00 H new ATOM 107 N CYS A 8 0.246 1.680 -0.047 1.00 0.00 N ATOM 108 CA CYS A 8 -0.089 2.087 1.324 1.00 0.00 C ATOM 109 C CYS A 8 1.182 2.239 2.161 1.00 0.00 C ATOM 110 O CYS A 8 1.150 2.774 3.249 1.00 0.00 O ATOM 111 CB CYS A 8 -0.941 0.993 1.927 1.00 0.00 C ATOM 112 SG CYS A 8 -0.507 -0.702 1.491 1.00 0.00 S ATOM 0 H CYS A 8 0.497 0.698 -0.160 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.614 3.042 1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.898 1.087 3.012 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.976 1.166 1.633 1.00 0.00 H new ATOM 117 N GLY A 9 2.279 1.755 1.648 1.00 0.00 N ATOM 118 CA GLY A 9 3.540 1.875 2.429 1.00 0.00 C ATOM 119 C GLY A 9 4.785 1.701 1.546 1.00 0.00 C ATOM 120 O GLY A 9 4.715 1.787 0.336 1.00 0.00 O ATOM 0 H GLY A 9 2.357 1.292 0.743 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.574 2.850 2.915 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.549 1.125 3.220 1.00 0.00 H new ATOM 124 N GLY A 10 5.898 1.459 2.185 1.00 0.00 N ATOM 125 CA GLY A 10 7.158 1.283 1.428 1.00 0.00 C ATOM 126 C GLY A 10 8.011 2.555 1.500 1.00 0.00 C ATOM 127 O GLY A 10 7.516 3.647 1.306 1.00 0.00 O ATOM 0 H GLY A 10 5.983 1.377 3.198 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.717 0.440 1.833 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.934 1.047 0.388 1.00 0.00 H new ATOM 131 N ILE A 11 9.275 2.388 1.776 1.00 0.00 N ATOM 132 CA ILE A 11 10.157 3.581 1.866 1.00 0.00 C ATOM 133 C ILE A 11 9.977 4.450 0.621 1.00 0.00 C ATOM 134 O ILE A 11 9.605 3.964 -0.432 1.00 0.00 O ATOM 135 CB ILE A 11 11.622 3.120 1.967 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.748 2.065 3.081 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.518 4.323 2.316 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.180 1.521 3.110 1.00 0.00 C ATOM 0 H ILE A 11 9.729 1.490 1.941 1.00 0.00 H new ATOM 0 HA ILE A 11 9.894 4.163 2.749 1.00 0.00 H new ATOM 0 HB ILE A 11 11.933 2.694 1.013 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.496 2.507 4.045 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.042 1.252 2.908 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.555 3.996 2.387 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.429 5.081 1.537 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.204 4.745 3.271 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.270 0.774 3.899 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.415 1.064 2.149 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.876 2.338 3.303 1.00 0.00 H new ATOM 150 N GLY A 12 10.244 5.712 0.766 1.00 0.00 N ATOM 151 CA GLY A 12 10.093 6.634 -0.392 1.00 0.00 C ATOM 152 C GLY A 12 8.611 6.951 -0.695 1.00 0.00 C ATOM 153 O GLY A 12 8.294 7.461 -1.752 1.00 0.00 O ATOM 0 H GLY A 12 10.560 6.147 1.633 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.627 7.562 -0.188 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.555 6.188 -1.273 1.00 0.00 H new ATOM 157 N TYR A 13 7.744 6.647 0.239 1.00 0.00 N ATOM 158 CA TYR A 13 6.281 6.923 0.017 1.00 0.00 C ATOM 159 C TYR A 13 5.841 8.138 0.844 1.00 0.00 C ATOM 160 O TYR A 13 6.429 8.432 1.866 1.00 0.00 O ATOM 161 CB TYR A 13 5.493 5.673 0.442 1.00 0.00 C ATOM 162 CG TYR A 13 3.964 5.867 0.291 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.396 6.393 -0.867 1.00 0.00 C ATOM 164 CD2 TYR A 13 3.126 5.499 1.324 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.029 6.539 -0.969 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.764 5.646 1.213 1.00 0.00 C ATOM 167 CZ TYR A 13 1.203 6.163 0.068 1.00 0.00 C ATOM 168 OH TYR A 13 -0.169 6.290 -0.045 1.00 0.00 O ATOM 0 H TYR A 13 7.977 6.224 1.138 1.00 0.00 H new ATOM 0 HA TYR A 13 6.093 7.146 -1.033 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.811 4.822 -0.161 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.727 5.433 1.479 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.030 6.688 -1.690 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.546 5.090 2.231 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.601 6.952 -1.871 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.127 5.352 2.034 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.607 5.682 0.586 1.00 0.00 H new ATOM 178 N SER A 14 4.817 8.821 0.383 1.00 0.00 N ATOM 179 CA SER A 14 4.342 10.033 1.124 1.00 0.00 C ATOM 180 C SER A 14 2.812 10.068 1.221 1.00 0.00 C ATOM 181 O SER A 14 2.252 11.002 1.764 1.00 0.00 O ATOM 182 CB SER A 14 4.817 11.279 0.368 1.00 0.00 C ATOM 183 OG SER A 14 4.286 11.116 -0.938 1.00 0.00 O ATOM 0 H SER A 14 4.296 8.594 -0.464 1.00 0.00 H new ATOM 0 HA SER A 14 4.748 10.004 2.135 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.451 12.193 0.836 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.905 11.344 0.351 1.00 0.00 H new ATOM 0 HG SER A 14 4.545 11.880 -1.494 1.00 0.00 H new ATOM 189 N GLY A 15 2.167 9.056 0.703 1.00 0.00 N ATOM 190 CA GLY A 15 0.678 9.036 0.754 1.00 0.00 C ATOM 191 C GLY A 15 0.160 8.259 1.992 1.00 0.00 C ATOM 192 O GLY A 15 0.936 7.736 2.767 1.00 0.00 O ATOM 0 H GLY A 15 2.602 8.251 0.252 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.300 10.058 0.781 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.288 8.576 -0.154 1.00 0.00 H new ATOM 196 N PRO A 16 -1.158 8.211 2.140 1.00 0.00 N ATOM 197 CA PRO A 16 -1.797 7.514 3.273 1.00 0.00 C ATOM 198 C PRO A 16 -1.509 6.013 3.254 1.00 0.00 C ATOM 199 O PRO A 16 -1.159 5.461 2.235 1.00 0.00 O ATOM 200 CB PRO A 16 -3.302 7.749 3.093 1.00 0.00 C ATOM 201 CG PRO A 16 -3.488 8.596 1.805 1.00 0.00 C ATOM 202 CD PRO A 16 -2.093 8.848 1.203 1.00 0.00 C ATOM 0 HA PRO A 16 -1.416 7.891 4.222 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.831 6.800 3.008 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.716 8.269 3.957 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.123 8.072 1.091 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.981 9.540 2.036 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.009 8.416 0.206 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.891 9.915 1.107 1.00 0.00 H new ATOM 210 N THR A 17 -1.709 5.384 4.388 1.00 0.00 N ATOM 211 CA THR A 17 -1.428 3.914 4.488 1.00 0.00 C ATOM 212 C THR A 17 -2.699 3.109 4.782 1.00 0.00 C ATOM 213 O THR A 17 -2.625 2.028 5.338 1.00 0.00 O ATOM 214 CB THR A 17 -0.424 3.686 5.625 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.988 4.357 6.747 1.00 0.00 O ATOM 216 CG2 THR A 17 0.903 4.391 5.359 1.00 0.00 C ATOM 0 H THR A 17 -2.052 5.820 5.244 1.00 0.00 H new ATOM 0 HA THR A 17 -1.029 3.576 3.532 1.00 0.00 H new ATOM 0 HB THR A 17 -0.245 2.618 5.751 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.397 4.253 7.522 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.586 4.205 6.187 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.339 4.009 4.436 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.733 5.463 5.263 1.00 0.00 H new ATOM 224 N VAL A 18 -3.832 3.641 4.408 1.00 0.00 N ATOM 225 CA VAL A 18 -5.111 2.899 4.654 1.00 0.00 C ATOM 226 C VAL A 18 -5.628 2.304 3.342 1.00 0.00 C ATOM 227 O VAL A 18 -5.955 3.020 2.418 1.00 0.00 O ATOM 228 CB VAL A 18 -6.152 3.869 5.231 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.401 3.088 5.672 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.552 4.570 6.451 1.00 0.00 C ATOM 0 H VAL A 18 -3.931 4.546 3.948 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.933 2.090 5.362 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.429 4.600 4.471 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.137 3.780 6.081 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.828 2.570 4.813 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.124 2.360 6.435 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.283 5.262 6.869 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.284 3.827 7.202 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.661 5.121 6.152 1.00 0.00 H new ATOM 240 N CYS A 19 -5.689 0.999 3.292 1.00 0.00 N ATOM 241 CA CYS A 19 -6.179 0.334 2.051 1.00 0.00 C ATOM 242 C CYS A 19 -7.706 0.246 2.060 1.00 0.00 C ATOM 243 O CYS A 19 -8.319 0.148 3.106 1.00 0.00 O ATOM 244 CB CYS A 19 -5.599 -1.064 1.979 1.00 0.00 C ATOM 245 SG CYS A 19 -3.799 -1.224 1.879 1.00 0.00 S ATOM 0 H CYS A 19 -5.423 0.371 4.050 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.865 0.918 1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.936 -1.613 2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.029 -1.561 1.109 1.00 0.00 H new ATOM 250 N ALA A 20 -8.289 0.284 0.894 1.00 0.00 N ATOM 251 CA ALA A 20 -9.774 0.194 0.819 1.00 0.00 C ATOM 252 C ALA A 20 -10.257 -1.070 1.525 1.00 0.00 C ATOM 253 O ALA A 20 -9.552 -2.055 1.580 1.00 0.00 O ATOM 254 CB ALA A 20 -10.191 0.135 -0.652 1.00 0.00 C ATOM 0 H ALA A 20 -7.808 0.372 -0.001 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.215 1.065 1.304 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.277 0.069 -0.720 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.850 1.035 -1.163 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.744 -0.741 -1.122 1.00 0.00 H new ATOM 260 N SER A 21 -11.442 -1.023 2.062 1.00 0.00 N ATOM 261 CA SER A 21 -11.959 -2.235 2.750 1.00 0.00 C ATOM 262 C SER A 21 -11.875 -3.432 1.805 1.00 0.00 C ATOM 263 O SER A 21 -11.779 -3.269 0.604 1.00 0.00 O ATOM 264 CB SER A 21 -13.405 -2.008 3.160 1.00 0.00 C ATOM 265 OG SER A 21 -13.445 -2.411 4.522 1.00 0.00 O ATOM 0 H SER A 21 -12.064 -0.215 2.056 1.00 0.00 H new ATOM 0 HA SER A 21 -11.359 -2.433 3.638 1.00 0.00 H new ATOM 0 HB2 SER A 21 -13.693 -0.963 3.045 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.090 -2.597 2.550 1.00 0.00 H new ATOM 0 HG SER A 21 -14.353 -2.294 4.871 1.00 0.00 H new ATOM 271 N GLY A 22 -11.907 -4.609 2.361 1.00 0.00 N ATOM 272 CA GLY A 22 -11.816 -5.812 1.508 1.00 0.00 C ATOM 273 C GLY A 22 -10.351 -6.114 1.180 1.00 0.00 C ATOM 274 O GLY A 22 -10.004 -7.221 0.813 1.00 0.00 O ATOM 0 H GLY A 22 -11.992 -4.784 3.362 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.266 -6.664 2.018 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.379 -5.658 0.587 1.00 0.00 H new ATOM 278 N THR A 23 -9.530 -5.107 1.324 1.00 0.00 N ATOM 279 CA THR A 23 -8.076 -5.280 1.046 1.00 0.00 C ATOM 280 C THR A 23 -7.245 -4.821 2.232 1.00 0.00 C ATOM 281 O THR A 23 -7.721 -4.118 3.103 1.00 0.00 O ATOM 282 CB THR A 23 -7.692 -4.432 -0.167 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.602 -3.340 -0.155 1.00 0.00 O ATOM 284 CG2 THR A 23 -7.967 -5.172 -1.458 1.00 0.00 C ATOM 0 H THR A 23 -9.805 -4.171 1.623 1.00 0.00 H new ATOM 0 HA THR A 23 -7.883 -6.336 0.857 1.00 0.00 H new ATOM 0 HB THR A 23 -6.637 -4.161 -0.117 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.564 -2.892 0.716 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.685 -4.545 -2.304 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.386 -6.094 -1.480 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.029 -5.410 -1.522 1.00 0.00 H new ATOM 292 N THR A 24 -6.018 -5.232 2.232 1.00 0.00 N ATOM 293 CA THR A 24 -5.100 -4.834 3.332 1.00 0.00 C ATOM 294 C THR A 24 -3.766 -4.430 2.734 1.00 0.00 C ATOM 295 O THR A 24 -3.552 -4.574 1.548 1.00 0.00 O ATOM 296 CB THR A 24 -4.891 -6.009 4.291 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.382 -7.147 3.592 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.761 -5.888 5.543 1.00 0.00 C ATOM 0 H THR A 24 -5.604 -5.830 1.516 1.00 0.00 H new ATOM 0 HA THR A 24 -5.533 -3.999 3.883 1.00 0.00 H new ATOM 0 HB THR A 24 -3.844 -6.056 4.589 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.277 -7.945 4.151 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.581 -6.742 6.195 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.511 -4.968 6.072 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.812 -5.867 5.255 1.00 0.00 H new ATOM 306 N CYS A 25 -2.892 -3.937 3.553 1.00 0.00 N ATOM 307 CA CYS A 25 -1.582 -3.516 3.015 1.00 0.00 C ATOM 308 C CYS A 25 -0.614 -4.695 2.991 1.00 0.00 C ATOM 309 O CYS A 25 -0.689 -5.581 3.820 1.00 0.00 O ATOM 310 CB CYS A 25 -1.011 -2.412 3.891 1.00 0.00 C ATOM 311 SG CYS A 25 0.321 -1.434 3.180 1.00 0.00 S ATOM 0 H CYS A 25 -3.024 -3.809 4.556 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.718 -3.151 1.997 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.823 -1.737 4.162 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.648 -2.862 4.815 1.00 0.00 H new ATOM 316 N GLN A 26 0.274 -4.682 2.037 1.00 0.00 N ATOM 317 CA GLN A 26 1.256 -5.789 1.938 1.00 0.00 C ATOM 318 C GLN A 26 2.611 -5.263 1.480 1.00 0.00 C ATOM 319 O GLN A 26 2.717 -4.621 0.449 1.00 0.00 O ATOM 320 CB GLN A 26 0.749 -6.802 0.909 1.00 0.00 C ATOM 321 CG GLN A 26 -0.545 -7.452 1.411 1.00 0.00 C ATOM 322 CD GLN A 26 -1.738 -6.597 0.990 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.588 -5.468 0.568 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.942 -7.098 1.088 1.00 0.00 N ATOM 0 H GLN A 26 0.360 -3.955 1.326 1.00 0.00 H new ATOM 0 HA GLN A 26 1.369 -6.253 2.918 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.571 -6.306 -0.045 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.506 -7.566 0.734 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.642 -8.458 1.002 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.519 -7.550 2.496 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.073 -8.046 1.442 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.750 -6.541 0.811 1.00 0.00 H new ATOM 333 N VAL A 27 3.625 -5.536 2.254 1.00 0.00 N ATOM 334 CA VAL A 27 4.979 -5.074 1.860 1.00 0.00 C ATOM 335 C VAL A 27 5.362 -5.720 0.530 1.00 0.00 C ATOM 336 O VAL A 27 5.537 -6.920 0.451 1.00 0.00 O ATOM 337 CB VAL A 27 5.986 -5.492 2.941 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.367 -4.907 2.614 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.524 -4.953 4.294 1.00 0.00 C ATOM 0 H VAL A 27 3.573 -6.053 3.132 1.00 0.00 H new ATOM 0 HA VAL A 27 4.985 -3.989 1.754 1.00 0.00 H new ATOM 0 HB VAL A 27 6.049 -6.580 2.975 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.080 -5.205 3.383 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.700 -5.280 1.646 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.303 -3.819 2.581 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.236 -5.247 5.065 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.464 -3.865 4.251 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.542 -5.361 4.532 1.00 0.00 H new ATOM 349 N LEU A 28 5.483 -4.919 -0.486 1.00 0.00 N ATOM 350 CA LEU A 28 5.848 -5.487 -1.803 1.00 0.00 C ATOM 351 C LEU A 28 7.364 -5.667 -1.817 1.00 0.00 C ATOM 352 O LEU A 28 7.880 -6.746 -2.022 1.00 0.00 O ATOM 353 CB LEU A 28 5.465 -4.475 -2.908 1.00 0.00 C ATOM 354 CG LEU A 28 5.203 -5.175 -4.272 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.240 -6.229 -4.539 1.00 0.00 C ATOM 356 CD2 LEU A 28 3.815 -5.790 -4.271 1.00 0.00 C ATOM 0 H LEU A 28 5.347 -3.908 -0.461 1.00 0.00 H new ATOM 0 HA LEU A 28 5.335 -6.433 -1.974 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.573 -3.927 -2.604 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.265 -3.744 -3.023 1.00 0.00 H new ATOM 0 HG LEU A 28 5.266 -4.431 -5.066 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.036 -6.705 -5.498 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.228 -5.769 -4.565 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.209 -6.979 -3.748 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.633 -6.280 -5.228 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.743 -6.524 -3.468 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.071 -5.009 -4.117 1.00 0.00 H new ATOM 368 N ASN A 29 8.033 -4.568 -1.588 1.00 0.00 N ATOM 369 CA ASN A 29 9.518 -4.563 -1.556 1.00 0.00 C ATOM 370 C ASN A 29 9.960 -3.423 -0.578 1.00 0.00 C ATOM 371 O ASN A 29 9.122 -2.660 -0.138 1.00 0.00 O ATOM 372 CB ASN A 29 10.016 -4.338 -2.994 1.00 0.00 C ATOM 373 CG ASN A 29 9.269 -3.160 -3.627 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.554 -2.012 -3.352 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.301 -3.397 -4.485 1.00 0.00 N ATOM 0 H ASN A 29 7.601 -3.659 -1.419 1.00 0.00 H new ATOM 0 HA ASN A 29 9.942 -5.501 -1.199 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.088 -4.140 -2.990 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.861 -5.239 -3.587 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.797 -2.620 -4.913 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.054 -4.358 -4.723 1.00 0.00 H new ATOM 382 N PRO A 30 11.254 -3.311 -0.241 1.00 0.00 N ATOM 383 CA PRO A 30 11.696 -2.288 0.730 1.00 0.00 C ATOM 384 C PRO A 30 11.514 -0.850 0.217 1.00 0.00 C ATOM 385 O PRO A 30 12.198 0.054 0.652 1.00 0.00 O ATOM 386 CB PRO A 30 13.186 -2.591 0.963 1.00 0.00 C ATOM 387 CG PRO A 30 13.486 -3.944 0.243 1.00 0.00 C ATOM 388 CD PRO A 30 12.349 -4.157 -0.761 1.00 0.00 C ATOM 0 HA PRO A 30 11.098 -2.338 1.640 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.811 -1.793 0.563 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.404 -2.663 2.028 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.451 -3.910 -0.263 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.531 -4.764 0.959 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.643 -3.857 -1.767 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.054 -5.205 -0.814 1.00 0.00 H new ATOM 396 N TYR A 31 10.601 -0.670 -0.693 1.00 0.00 N ATOM 397 CA TYR A 31 10.348 0.697 -1.223 1.00 0.00 C ATOM 398 C TYR A 31 8.929 0.787 -1.769 1.00 0.00 C ATOM 399 O TYR A 31 8.606 1.702 -2.505 1.00 0.00 O ATOM 400 CB TYR A 31 11.291 0.952 -2.393 1.00 0.00 C ATOM 401 CG TYR A 31 12.733 1.102 -1.914 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.216 2.331 -1.514 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.572 0.010 -1.882 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.523 2.465 -1.091 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.878 0.143 -1.461 1.00 0.00 C ATOM 406 CZ TYR A 31 15.365 1.371 -1.062 1.00 0.00 C ATOM 407 OH TYR A 31 16.674 1.504 -0.652 1.00 0.00 O ATOM 0 H TYR A 31 10.020 -1.407 -1.092 1.00 0.00 H new ATOM 0 HA TYR A 31 10.497 1.419 -0.420 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.224 0.128 -3.104 1.00 0.00 H new ATOM 0 HB3 TYR A 31 10.984 1.855 -2.921 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.567 3.194 -1.532 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.204 -0.958 -2.189 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.890 3.432 -0.781 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.525 -0.721 -1.443 1.00 0.00 H new ATOM 0 HH TYR A 31 17.120 0.632 -0.694 1.00 0.00 H new ATOM 417 N TYR A 32 8.097 -0.149 -1.402 1.00 0.00 N ATOM 418 CA TYR A 32 6.727 -0.142 -1.977 1.00 0.00 C ATOM 419 C TYR A 32 5.825 -1.172 -1.294 1.00 0.00 C ATOM 420 O TYR A 32 6.148 -2.340 -1.266 1.00 0.00 O ATOM 421 CB TYR A 32 6.908 -0.556 -3.447 1.00 0.00 C ATOM 422 CG TYR A 32 5.625 -0.429 -4.271 1.00 0.00 C ATOM 423 CD1 TYR A 32 5.049 0.799 -4.518 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.035 -1.556 -4.790 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.901 0.886 -5.278 1.00 0.00 C ATOM 426 CE2 TYR A 32 3.896 -1.478 -5.539 1.00 0.00 C ATOM 427 CZ TYR A 32 3.312 -0.255 -5.795 1.00 0.00 C ATOM 428 OH TYR A 32 2.173 -0.169 -6.569 1.00 0.00 O ATOM 0 H TYR A 32 8.301 -0.901 -0.744 1.00 0.00 H new ATOM 0 HA TYR A 32 6.262 0.836 -1.851 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.685 0.061 -3.899 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.257 -1.588 -3.487 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.498 1.695 -4.115 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.480 -2.522 -4.602 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.458 1.852 -5.471 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.450 -2.379 -5.933 1.00 0.00 H new ATOM 0 HH TYR A 32 1.403 -0.492 -6.055 1.00 0.00 H new ATOM 438 N SER A 33 4.731 -0.718 -0.728 1.00 0.00 N ATOM 439 CA SER A 33 3.774 -1.679 -0.112 1.00 0.00 C ATOM 440 C SER A 33 2.452 -1.565 -0.836 1.00 0.00 C ATOM 441 O SER A 33 1.760 -0.562 -0.732 1.00 0.00 O ATOM 442 CB SER A 33 3.567 -1.391 1.349 1.00 0.00 C ATOM 443 OG SER A 33 4.877 -1.288 1.885 1.00 0.00 O ATOM 0 H SER A 33 4.466 0.265 -0.668 1.00 0.00 H new ATOM 0 HA SER A 33 4.182 -2.686 -0.199 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.006 -0.468 1.495 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.002 -2.188 1.834 1.00 0.00 H new ATOM 0 HG SER A 33 4.824 -1.097 2.845 1.00 0.00 H new ATOM 449 N GLN A 34 2.133 -2.608 -1.541 1.00 0.00 N ATOM 450 CA GLN A 34 0.877 -2.612 -2.354 1.00 0.00 C ATOM 451 C GLN A 34 -0.326 -3.154 -1.571 1.00 0.00 C ATOM 452 O GLN A 34 -0.200 -4.061 -0.771 1.00 0.00 O ATOM 453 CB GLN A 34 1.137 -3.511 -3.580 1.00 0.00 C ATOM 454 CG GLN A 34 -0.058 -3.488 -4.549 1.00 0.00 C ATOM 455 CD GLN A 34 0.117 -2.347 -5.543 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.606 -1.287 -5.210 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.271 -2.526 -6.777 1.00 0.00 N ATOM 0 H GLN A 34 2.685 -3.464 -1.594 1.00 0.00 H new ATOM 0 HA GLN A 34 0.631 -1.589 -2.638 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.035 -3.174 -4.098 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.323 -4.534 -3.252 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.129 -4.438 -5.078 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.988 -3.362 -3.994 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.682 -3.416 -7.058 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.163 -1.776 -7.460 1.00 0.00 H new ATOM 466 N CYS A 35 -1.476 -2.569 -1.830 1.00 0.00 N ATOM 467 CA CYS A 35 -2.720 -3.046 -1.164 1.00 0.00 C ATOM 468 C CYS A 35 -3.321 -4.169 -2.014 1.00 0.00 C ATOM 469 O CYS A 35 -3.732 -3.941 -3.135 1.00 0.00 O ATOM 470 CB CYS A 35 -3.724 -1.892 -1.073 1.00 0.00 C ATOM 471 SG CYS A 35 -3.332 -0.522 0.043 1.00 0.00 S ATOM 0 H CYS A 35 -1.600 -1.786 -2.472 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.494 -3.408 -0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.855 -1.482 -2.074 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.685 -2.307 -0.770 1.00 0.00 H new ATOM 476 N LEU A 36 -3.358 -5.358 -1.468 1.00 0.00 N ATOM 477 CA LEU A 36 -3.898 -6.512 -2.254 1.00 0.00 C ATOM 478 C LEU A 36 -4.815 -7.365 -1.377 1.00 0.00 C ATOM 479 O LEU A 36 -5.198 -6.856 -0.338 1.00 0.00 O ATOM 480 CB LEU A 36 -2.723 -7.386 -2.750 1.00 0.00 C ATOM 481 CG LEU A 36 -1.718 -6.536 -3.565 1.00 0.00 C ATOM 482 CD1 LEU A 36 -0.425 -7.333 -3.749 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.298 -6.204 -4.953 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.081 -8.480 -1.796 1.00 0.00 O ATOM 0 H LEU A 36 -3.042 -5.580 -0.524 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.466 -6.128 -3.102 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.216 -7.841 -1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.103 -8.200 -3.367 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.522 -5.608 -3.028 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.289 -6.741 -4.322 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.000 -7.568 -2.773 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.641 -8.258 -4.283 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.580 -5.606 -5.514 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.501 -7.129 -5.493 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.224 -5.642 -4.835 1.00 0.00 H new TER 496 LEU A 36