USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 206 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ 171:sc= -0.03 (180deg=-0.142) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0314 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 134:sc= -0.251 (180deg=-1.16) USER MOD Single : A 14 THR OG1 : rot 170:sc= -0.801 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0462 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -16.274 4.411 7.247 1.00 10.50 N ATOM 2 CA GLU A 1 -16.091 3.017 7.699 1.00 10.04 C ATOM 3 C GLU A 1 -15.147 2.281 6.762 1.00 9.26 C ATOM 4 O GLU A 1 -15.311 2.321 5.542 1.00 9.23 O ATOM 5 CB GLU A 1 -17.440 2.293 7.779 1.00 10.50 C ATOM 6 CG GLU A 1 -18.197 2.255 6.463 1.00 10.97 C ATOM 7 CD GLU A 1 -19.528 1.545 6.582 1.00 11.71 C ATOM 8 OE1 GLU A 1 -19.542 0.298 6.631 1.00 12.06 O ATOM 9 OE2 GLU A 1 -20.573 2.234 6.627 1.00 12.08 O ATOM 0 H1 GLU A 1 -17.033 4.858 7.800 1.00 10.50 H new ATOM 0 H2 GLU A 1 -15.389 4.939 7.384 1.00 10.50 H new ATOM 0 H3 GLU A 1 -16.530 4.418 6.239 1.00 10.50 H new ATOM 0 HA GLU A 1 -15.652 3.031 8.697 1.00 10.04 H new ATOM 0 HB2 GLU A 1 -17.273 1.271 8.121 1.00 10.50 H new ATOM 0 HB3 GLU A 1 -18.060 2.783 8.530 1.00 10.50 H new ATOM 0 HG2 GLU A 1 -18.362 3.274 6.113 1.00 10.97 H new ATOM 0 HG3 GLU A 1 -17.587 1.754 5.711 1.00 10.97 H new ATOM 18 N ASN A 2 -14.140 1.640 7.333 1.00 8.86 N ATOM 19 CA ASN A 2 -13.184 0.872 6.547 1.00 8.32 C ATOM 20 C ASN A 2 -12.940 -0.482 7.187 1.00 7.55 C ATOM 21 O ASN A 2 -12.205 -0.594 8.168 1.00 7.54 O ATOM 22 CB ASN A 2 -11.856 1.619 6.394 1.00 8.75 C ATOM 23 CG ASN A 2 -11.969 2.844 5.506 1.00 9.03 C ATOM 24 OD1 ASN A 2 -11.795 2.761 4.293 1.00 9.05 O ATOM 25 ND2 ASN A 2 -12.259 3.989 6.105 1.00 9.50 N ATOM 0 H ASN A 2 -13.962 1.635 8.337 1.00 8.86 H new ATOM 0 HA ASN A 2 -13.612 0.731 5.555 1.00 8.32 H new ATOM 0 HB2 ASN A 2 -11.499 1.921 7.379 1.00 8.75 H new ATOM 0 HB3 ASN A 2 -11.110 0.942 5.978 1.00 8.75 H new ATOM 0 HD21 ASN A 2 -12.345 4.844 5.556 1.00 9.50 H new ATOM 0 HD22 ASN A 2 -12.396 4.016 7.115 1.00 9.50 H new ATOM 32 N PHE A 3 -13.558 -1.507 6.620 1.00 7.21 N ATOM 33 CA PHE A 3 -13.427 -2.865 7.128 1.00 6.75 C ATOM 34 C PHE A 3 -12.115 -3.465 6.628 1.00 6.33 C ATOM 35 O PHE A 3 -11.515 -4.319 7.276 1.00 6.52 O ATOM 36 CB PHE A 3 -14.617 -3.709 6.656 1.00 7.16 C ATOM 37 CG PHE A 3 -14.789 -5.009 7.395 1.00 7.59 C ATOM 38 CD1 PHE A 3 -14.156 -6.166 6.966 1.00 7.71 C ATOM 39 CD2 PHE A 3 -15.598 -5.076 8.520 1.00 8.15 C ATOM 40 CE1 PHE A 3 -14.323 -7.359 7.645 1.00 8.43 C ATOM 41 CE2 PHE A 3 -15.768 -6.266 9.202 1.00 8.82 C ATOM 42 CZ PHE A 3 -15.131 -7.408 8.766 1.00 8.99 C ATOM 0 H PHE A 3 -14.160 -1.423 5.801 1.00 7.21 H new ATOM 0 HA PHE A 3 -13.419 -2.853 8.218 1.00 6.75 H new ATOM 0 HB2 PHE A 3 -15.529 -3.121 6.762 1.00 7.16 H new ATOM 0 HB3 PHE A 3 -14.497 -3.922 5.594 1.00 7.16 H new ATOM 0 HD1 PHE A 3 -13.525 -6.135 6.090 1.00 7.71 H new ATOM 0 HD2 PHE A 3 -16.102 -4.186 8.868 1.00 8.15 H new ATOM 0 HE1 PHE A 3 -13.823 -8.252 7.300 1.00 8.43 H new ATOM 0 HE2 PHE A 3 -16.400 -6.301 10.077 1.00 8.82 H new ATOM 0 HZ PHE A 3 -15.263 -8.338 9.298 1.00 8.99 H new ATOM 52 N SER A 4 -11.671 -2.988 5.472 1.00 6.16 N ATOM 53 CA SER A 4 -10.433 -3.454 4.866 1.00 6.20 C ATOM 54 C SER A 4 -9.220 -2.831 5.552 1.00 5.49 C ATOM 55 O SER A 4 -8.181 -3.469 5.706 1.00 5.88 O ATOM 56 CB SER A 4 -10.422 -3.103 3.379 1.00 6.76 C ATOM 57 OG SER A 4 -10.587 -1.703 3.193 1.00 6.99 O ATOM 0 H SER A 4 -12.156 -2.272 4.932 1.00 6.16 H new ATOM 0 HA SER A 4 -10.378 -4.536 4.987 1.00 6.20 H new ATOM 0 HB2 SER A 4 -9.483 -3.426 2.931 1.00 6.76 H new ATOM 0 HB3 SER A 4 -11.221 -3.640 2.867 1.00 6.76 H new ATOM 0 HG SER A 4 -10.576 -1.497 2.235 1.00 6.99 H new ATOM 63 N GLY A 5 -9.366 -1.579 5.969 1.00 4.78 N ATOM 64 CA GLY A 5 -8.261 -0.864 6.577 1.00 4.43 C ATOM 65 C GLY A 5 -7.683 0.173 5.642 1.00 3.58 C ATOM 66 O GLY A 5 -6.700 0.837 5.968 1.00 3.80 O ATOM 0 H GLY A 5 -10.232 -1.045 5.896 1.00 4.78 H new ATOM 0 HA2 GLY A 5 -8.601 -0.379 7.492 1.00 4.43 H new ATOM 0 HA3 GLY A 5 -7.482 -1.572 6.861 1.00 4.43 H new ATOM 70 N GLY A 6 -8.277 0.300 4.466 1.00 3.10 N ATOM 71 CA GLY A 6 -7.823 1.290 3.512 1.00 2.68 C ATOM 72 C GLY A 6 -7.636 0.706 2.132 1.00 2.10 C ATOM 73 O GLY A 6 -7.935 1.351 1.128 1.00 2.37 O ATOM 0 H GLY A 6 -9.067 -0.266 4.154 1.00 3.10 H new ATOM 0 HA2 GLY A 6 -8.545 2.105 3.465 1.00 2.68 H new ATOM 0 HA3 GLY A 6 -6.881 1.718 3.855 1.00 2.68 H new ATOM 77 N CYS A 7 -7.136 -0.522 2.086 1.00 1.51 N ATOM 78 CA CYS A 7 -6.978 -1.247 0.833 1.00 1.01 C ATOM 79 C CYS A 7 -7.179 -2.740 1.059 1.00 0.75 C ATOM 80 O CYS A 7 -7.437 -3.168 2.184 1.00 0.87 O ATOM 81 CB CYS A 7 -5.609 -0.977 0.201 1.00 0.65 C ATOM 82 SG CYS A 7 -5.688 0.022 -1.320 1.00 1.05 S ATOM 0 H CYS A 7 -6.831 -1.040 2.910 1.00 1.51 H new ATOM 0 HA CYS A 7 -7.739 -0.891 0.139 1.00 1.01 H new ATOM 0 HB2 CYS A 7 -4.978 -0.466 0.928 1.00 0.65 H new ATOM 0 HB3 CYS A 7 -5.129 -1.929 -0.025 1.00 0.65 H new ATOM 87 N VAL A 8 -7.047 -3.530 -0.001 1.00 0.63 N ATOM 88 CA VAL A 8 -7.395 -4.945 0.052 1.00 0.60 C ATOM 89 C VAL A 8 -6.221 -5.802 0.520 1.00 0.39 C ATOM 90 O VAL A 8 -5.134 -5.290 0.832 1.00 0.36 O ATOM 91 CB VAL A 8 -7.901 -5.453 -1.316 1.00 0.85 C ATOM 92 CG1 VAL A 8 -9.130 -4.674 -1.744 1.00 1.46 C ATOM 93 CG2 VAL A 8 -6.819 -5.351 -2.376 1.00 1.26 C ATOM 0 H VAL A 8 -6.702 -3.214 -0.907 1.00 0.63 H new ATOM 0 HA VAL A 8 -8.200 -5.040 0.781 1.00 0.60 H new ATOM 0 HB VAL A 8 -8.167 -6.504 -1.207 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -9.476 -5.042 -2.710 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -9.919 -4.803 -1.003 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.880 -3.616 -1.828 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -7.206 -5.716 -3.327 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -6.513 -4.311 -2.484 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -5.960 -5.953 -2.079 1.00 1.26 H new ATOM 103 N ALA A 9 -6.453 -7.111 0.558 1.00 0.42 N ATOM 104 CA ALA A 9 -5.478 -8.060 1.072 1.00 0.42 C ATOM 105 C ALA A 9 -4.184 -8.025 0.280 1.00 0.38 C ATOM 106 O ALA A 9 -4.168 -8.249 -0.930 1.00 0.84 O ATOM 107 CB ALA A 9 -6.059 -9.468 1.083 1.00 0.66 C ATOM 0 H ALA A 9 -7.320 -7.540 0.234 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.243 -7.767 2.095 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -5.316 -10.165 1.470 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -6.944 -9.491 1.718 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.333 -9.757 0.068 1.00 0.66 H new ATOM 113 N GLY A 10 -3.109 -7.730 0.982 1.00 0.32 N ATOM 114 CA GLY A 10 -1.813 -7.690 0.363 1.00 0.28 C ATOM 115 C GLY A 10 -1.394 -6.285 0.015 1.00 0.22 C ATOM 116 O GLY A 10 -0.487 -6.092 -0.790 1.00 0.32 O ATOM 0 H GLY A 10 -3.113 -7.516 1.979 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.077 -8.131 1.035 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -1.825 -8.299 -0.541 1.00 0.28 H new ATOM 120 N TYR A 11 -2.063 -5.287 0.591 1.00 0.14 N ATOM 121 CA TYR A 11 -1.676 -3.906 0.334 1.00 0.14 C ATOM 122 C TYR A 11 -1.456 -3.092 1.599 1.00 0.21 C ATOM 123 O TYR A 11 -2.384 -2.831 2.371 1.00 0.35 O ATOM 124 CB TYR A 11 -2.691 -3.235 -0.581 1.00 0.20 C ATOM 125 CG TYR A 11 -2.627 -3.818 -1.960 1.00 0.22 C ATOM 126 CD1 TYR A 11 -1.714 -3.349 -2.887 1.00 0.22 C ATOM 127 CD2 TYR A 11 -3.513 -4.807 -2.345 1.00 0.38 C ATOM 128 CE1 TYR A 11 -1.679 -3.854 -4.164 1.00 0.28 C ATOM 129 CE2 TYR A 11 -3.495 -5.318 -3.621 1.00 0.47 C ATOM 130 CZ TYR A 11 -2.442 -4.947 -4.481 1.00 0.38 C ATOM 131 OH TYR A 11 -2.555 -5.348 -5.809 1.00 0.49 O ATOM 0 H TYR A 11 -2.855 -5.405 1.222 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.708 -3.941 -0.167 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.694 -3.361 -0.174 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.497 -2.163 -0.624 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -1.018 -2.574 -2.603 1.00 0.22 H new ATOM 0 HD2 TYR A 11 -4.231 -5.184 -1.632 1.00 0.38 H new ATOM 0 HE1 TYR A 11 -1.054 -3.392 -4.914 1.00 0.28 H new ATOM 0 HE2 TYR A 11 -4.271 -5.989 -3.957 1.00 0.47 H new ATOM 0 HH TYR A 11 -3.130 -6.139 -5.864 1.00 0.49 H new ATOM 141 N MET A 12 -0.206 -2.687 1.789 1.00 0.28 N ATOM 142 CA MET A 12 0.153 -1.766 2.848 1.00 0.40 C ATOM 143 C MET A 12 0.037 -0.353 2.300 1.00 0.34 C ATOM 144 O MET A 12 0.108 -0.151 1.085 1.00 0.41 O ATOM 145 CB MET A 12 1.567 -2.044 3.377 1.00 0.57 C ATOM 146 CG MET A 12 2.697 -1.701 2.411 1.00 1.09 C ATOM 147 SD MET A 12 3.185 0.040 2.472 1.00 2.12 S ATOM 148 CE MET A 12 3.753 0.181 4.165 1.00 2.36 C ATOM 0 H MET A 12 0.580 -2.989 1.214 1.00 0.28 H new ATOM 0 HA MET A 12 -0.523 -1.894 3.694 1.00 0.40 H new ATOM 0 HB2 MET A 12 1.712 -1.478 4.297 1.00 0.57 H new ATOM 0 HB3 MET A 12 1.640 -3.100 3.637 1.00 0.57 H new ATOM 0 HG2 MET A 12 3.563 -2.322 2.640 1.00 1.09 H new ATOM 0 HG3 MET A 12 2.386 -1.949 1.396 1.00 1.09 H new ATOM 0 HE1 MET A 12 4.703 0.715 4.187 1.00 2.36 H new ATOM 0 HE2 MET A 12 3.016 0.729 4.752 1.00 2.36 H new ATOM 0 HE3 MET A 12 3.886 -0.815 4.588 1.00 2.36 H new ATOM 158 N ARG A 13 -0.152 0.618 3.172 1.00 0.39 N ATOM 159 CA ARG A 13 -0.460 1.964 2.723 1.00 0.33 C ATOM 160 C ARG A 13 0.399 2.987 3.440 1.00 0.26 C ATOM 161 O ARG A 13 0.670 2.856 4.634 1.00 0.34 O ATOM 162 CB ARG A 13 -1.942 2.245 2.960 1.00 0.41 C ATOM 163 CG ARG A 13 -2.835 1.127 2.446 1.00 0.56 C ATOM 164 CD ARG A 13 -4.035 0.901 3.343 1.00 0.78 C ATOM 165 NE ARG A 13 -3.674 0.920 4.763 1.00 1.46 N ATOM 166 CZ ARG A 13 -3.029 -0.064 5.404 1.00 2.35 C ATOM 167 NH1 ARG A 13 -2.682 -1.185 4.772 1.00 2.82 N ATOM 168 NH2 ARG A 13 -2.740 0.081 6.691 1.00 3.00 N ATOM 0 H ARG A 13 -0.099 0.504 4.184 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.242 2.042 1.658 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -2.116 2.384 4.027 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -2.215 3.179 2.468 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -3.175 1.369 1.439 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.257 0.205 2.374 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.782 1.671 3.149 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -4.494 -0.057 3.099 1.00 0.78 H new ATOM 0 HE ARG A 13 -3.933 1.745 5.304 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -2.907 -1.304 3.784 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -2.191 -1.924 5.276 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -3.009 0.934 7.181 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -2.249 -0.661 7.190 1.00 3.00 H new ATOM 182 N THR A 14 0.842 3.989 2.701 1.00 0.20 N ATOM 183 CA THR A 14 1.615 5.073 3.277 1.00 0.24 C ATOM 184 C THR A 14 0.675 6.154 3.821 1.00 0.20 C ATOM 185 O THR A 14 -0.529 6.111 3.560 1.00 0.20 O ATOM 186 CB THR A 14 2.571 5.682 2.235 1.00 0.34 C ATOM 187 OG1 THR A 14 1.847 6.100 1.070 1.00 0.39 O ATOM 188 CG2 THR A 14 3.640 4.682 1.836 1.00 0.50 C ATOM 0 H THR A 14 0.678 4.074 1.698 1.00 0.20 H new ATOM 0 HA THR A 14 2.213 4.671 4.095 1.00 0.24 H new ATOM 0 HB THR A 14 3.050 6.550 2.688 1.00 0.34 H new ATOM 0 HG1 THR A 14 2.436 6.627 0.490 1.00 0.39 H new ATOM 0 HG21 THR A 14 4.304 5.134 1.099 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.216 4.395 2.716 1.00 0.50 H new ATOM 0 HG23 THR A 14 3.169 3.798 1.406 1.00 0.50 H new ATOM 196 N PRO A 15 1.196 7.130 4.592 1.00 0.30 N ATOM 197 CA PRO A 15 0.386 8.242 5.118 1.00 0.35 C ATOM 198 C PRO A 15 -0.289 9.064 4.014 1.00 0.32 C ATOM 199 O PRO A 15 -1.259 9.780 4.264 1.00 0.44 O ATOM 200 CB PRO A 15 1.402 9.105 5.875 1.00 0.50 C ATOM 201 CG PRO A 15 2.527 8.180 6.196 1.00 0.79 C ATOM 202 CD PRO A 15 2.596 7.206 5.055 1.00 0.44 C ATOM 0 HA PRO A 15 -0.433 7.877 5.737 1.00 0.35 H new ATOM 0 HB2 PRO A 15 1.741 9.943 5.265 1.00 0.50 H new ATOM 0 HB3 PRO A 15 0.966 9.526 6.781 1.00 0.50 H new ATOM 0 HG2 PRO A 15 3.464 8.726 6.301 1.00 0.79 H new ATOM 0 HG3 PRO A 15 2.352 7.664 7.140 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.263 7.556 4.267 1.00 0.44 H new ATOM 0 HD3 PRO A 15 2.967 6.233 5.378 1.00 0.44 H new ATOM 210 N ASP A 16 0.236 8.954 2.796 1.00 0.30 N ATOM 211 CA ASP A 16 -0.339 9.639 1.638 1.00 0.39 C ATOM 212 C ASP A 16 -1.552 8.885 1.110 1.00 0.38 C ATOM 213 O ASP A 16 -2.308 9.401 0.288 1.00 0.58 O ATOM 214 CB ASP A 16 0.696 9.773 0.515 1.00 0.55 C ATOM 215 CG ASP A 16 1.841 10.697 0.875 1.00 1.26 C ATOM 216 OD1 ASP A 16 1.723 11.921 0.648 1.00 1.82 O ATOM 217 OD2 ASP A 16 2.866 10.200 1.390 1.00 1.95 O ATOM 0 H ASP A 16 1.062 8.395 2.584 1.00 0.30 H new ATOM 0 HA ASP A 16 -0.647 10.632 1.964 1.00 0.39 H new ATOM 0 HB2 ASP A 16 1.093 8.787 0.275 1.00 0.55 H new ATOM 0 HB3 ASP A 16 0.204 10.146 -0.383 1.00 0.55 H new ATOM 222 N GLY A 17 -1.735 7.661 1.586 1.00 0.28 N ATOM 223 CA GLY A 17 -2.827 6.833 1.118 1.00 0.35 C ATOM 224 C GLY A 17 -2.465 6.099 -0.151 1.00 0.27 C ATOM 225 O GLY A 17 -3.320 5.842 -1.000 1.00 0.38 O ATOM 0 H GLY A 17 -1.142 7.225 2.292 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -3.096 6.113 1.891 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.705 7.454 0.942 1.00 0.35 H new ATOM 229 N ARG A 18 -1.186 5.786 -0.290 1.00 0.20 N ATOM 230 CA ARG A 18 -0.699 5.054 -1.449 1.00 0.23 C ATOM 231 C ARG A 18 -0.695 3.566 -1.150 1.00 0.24 C ATOM 232 O ARG A 18 -0.056 3.121 -0.192 1.00 0.33 O ATOM 233 CB ARG A 18 0.714 5.516 -1.822 1.00 0.37 C ATOM 234 CG ARG A 18 1.261 4.880 -3.094 1.00 0.93 C ATOM 235 CD ARG A 18 2.697 5.306 -3.358 1.00 1.57 C ATOM 236 NE ARG A 18 2.838 6.759 -3.458 1.00 2.09 N ATOM 237 CZ ARG A 18 3.919 7.377 -3.938 1.00 3.01 C ATOM 238 NH1 ARG A 18 4.948 6.675 -4.393 1.00 3.52 N ATOM 239 NH2 ARG A 18 3.968 8.703 -3.959 1.00 3.79 N ATOM 0 H ARG A 18 -0.464 6.029 0.388 1.00 0.20 H new ATOM 0 HA ARG A 18 -1.361 5.251 -2.292 1.00 0.23 H new ATOM 0 HB2 ARG A 18 0.710 6.599 -1.943 1.00 0.37 H new ATOM 0 HB3 ARG A 18 1.389 5.290 -0.996 1.00 0.37 H new ATOM 0 HG2 ARG A 18 1.212 3.794 -3.009 1.00 0.93 H new ATOM 0 HG3 ARG A 18 0.635 5.162 -3.941 1.00 0.93 H new ATOM 0 HD2 ARG A 18 3.336 4.936 -2.556 1.00 1.57 H new ATOM 0 HD3 ARG A 18 3.046 4.845 -4.282 1.00 1.57 H new ATOM 0 HE ARG A 18 2.060 7.337 -3.140 1.00 2.09 H new ATOM 0 HH11 ARG A 18 4.917 5.656 -4.378 1.00 3.52 H new ATOM 0 HH12 ARG A 18 5.771 7.154 -4.758 1.00 3.52 H new ATOM 0 HH21 ARG A 18 3.180 9.248 -3.609 1.00 3.79 H new ATOM 0 HH22 ARG A 18 4.793 9.177 -4.325 1.00 3.79 H new ATOM 253 N CYS A 19 -1.408 2.806 -1.964 1.00 0.31 N ATOM 254 CA CYS A 19 -1.515 1.369 -1.765 1.00 0.36 C ATOM 255 C CYS A 19 -0.433 0.627 -2.523 1.00 0.36 C ATOM 256 O CYS A 19 -0.447 0.545 -3.754 1.00 0.58 O ATOM 257 CB CYS A 19 -2.898 0.862 -2.176 1.00 0.50 C ATOM 258 SG CYS A 19 -4.244 1.433 -1.088 1.00 0.70 S ATOM 0 H CYS A 19 -1.922 3.160 -2.770 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.378 1.173 -0.701 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.105 1.186 -3.196 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -2.888 -0.228 -2.184 1.00 0.50 H new ATOM 263 N LYS A 20 0.520 0.114 -1.767 1.00 0.32 N ATOM 264 CA LYS A 20 1.573 -0.728 -2.299 1.00 0.37 C ATOM 265 C LYS A 20 1.336 -2.153 -1.828 1.00 0.28 C ATOM 266 O LYS A 20 0.559 -2.366 -0.902 1.00 0.33 O ATOM 267 CB LYS A 20 2.940 -0.260 -1.789 1.00 0.57 C ATOM 268 CG LYS A 20 3.344 1.125 -2.251 1.00 0.95 C ATOM 269 CD LYS A 20 4.689 1.521 -1.665 1.00 1.22 C ATOM 270 CE LYS A 20 4.626 1.654 -0.152 1.00 1.60 C ATOM 271 NZ LYS A 20 5.930 2.079 0.414 1.00 2.50 N ATOM 0 H LYS A 20 0.585 0.271 -0.761 1.00 0.32 H new ATOM 0 HA LYS A 20 1.563 -0.672 -3.388 1.00 0.37 H new ATOM 0 HB2 LYS A 20 2.932 -0.277 -0.699 1.00 0.57 H new ATOM 0 HB3 LYS A 20 3.698 -0.973 -2.114 1.00 0.57 H new ATOM 0 HG2 LYS A 20 3.396 1.149 -3.340 1.00 0.95 H new ATOM 0 HG3 LYS A 20 2.585 1.848 -1.952 1.00 0.95 H new ATOM 0 HD2 LYS A 20 5.437 0.775 -1.934 1.00 1.22 H new ATOM 0 HD3 LYS A 20 5.011 2.467 -2.100 1.00 1.22 H new ATOM 0 HE2 LYS A 20 3.858 2.379 0.118 1.00 1.60 H new ATOM 0 HE3 LYS A 20 4.332 0.700 0.286 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 5.850 2.159 1.448 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 6.658 1.375 0.177 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 6.198 3.001 0.015 1.00 2.50 H new ATOM 285 N PRO A 21 1.974 -3.146 -2.456 1.00 0.28 N ATOM 286 CA PRO A 21 1.961 -4.522 -1.957 1.00 0.33 C ATOM 287 C PRO A 21 2.354 -4.587 -0.480 1.00 0.37 C ATOM 288 O PRO A 21 2.938 -3.644 0.056 1.00 0.50 O ATOM 289 CB PRO A 21 3.019 -5.212 -2.820 1.00 0.54 C ATOM 290 CG PRO A 21 3.006 -4.450 -4.093 1.00 0.60 C ATOM 291 CD PRO A 21 2.749 -3.019 -3.701 1.00 0.37 C ATOM 0 HA PRO A 21 0.975 -4.982 -2.019 1.00 0.33 H new ATOM 0 HB2 PRO A 21 4.001 -5.180 -2.347 1.00 0.54 H new ATOM 0 HB3 PRO A 21 2.777 -6.262 -2.982 1.00 0.54 H new ATOM 0 HG2 PRO A 21 3.955 -4.549 -4.619 1.00 0.60 H new ATOM 0 HG3 PRO A 21 2.230 -4.819 -4.764 1.00 0.60 H new ATOM 0 HD2 PRO A 21 3.678 -2.472 -3.543 1.00 0.37 H new ATOM 0 HD3 PRO A 21 2.191 -2.485 -4.470 1.00 0.37 H new ATOM 299 N THR A 22 2.027 -5.690 0.179 1.00 0.39 N ATOM 300 CA THR A 22 2.431 -5.907 1.562 1.00 0.50 C ATOM 301 C THR A 22 3.947 -5.826 1.694 1.00 0.71 C ATOM 302 O THR A 22 4.483 -5.565 2.773 1.00 0.94 O ATOM 303 CB THR A 22 1.945 -7.274 2.068 1.00 0.59 C ATOM 304 OG1 THR A 22 1.851 -8.188 0.966 1.00 1.00 O ATOM 305 CG2 THR A 22 0.599 -7.153 2.762 1.00 0.67 C ATOM 0 H THR A 22 1.481 -6.452 -0.224 1.00 0.39 H new ATOM 0 HA THR A 22 1.975 -5.125 2.169 1.00 0.50 H new ATOM 0 HB THR A 22 2.665 -7.651 2.794 1.00 0.59 H new ATOM 0 HG1 THR A 22 1.543 -9.060 1.290 1.00 1.00 H new ATOM 0 HG21 THR A 22 0.279 -8.135 3.110 1.00 0.67 H new ATOM 0 HG22 THR A 22 0.688 -6.478 3.613 1.00 0.67 H new ATOM 0 HG23 THR A 22 -0.137 -6.759 2.062 1.00 0.67 H new ATOM 313 N PHE A 23 4.621 -6.063 0.579 1.00 0.82 N ATOM 314 CA PHE A 23 6.051 -5.860 0.476 1.00 1.08 C ATOM 315 C PHE A 23 6.342 -4.751 -0.530 1.00 1.23 C ATOM 316 O PHE A 23 5.462 -4.323 -1.268 1.00 1.35 O ATOM 317 CB PHE A 23 6.761 -7.160 0.077 1.00 1.26 C ATOM 318 CG PHE A 23 6.408 -7.662 -1.298 1.00 1.18 C ATOM 319 CD1 PHE A 23 5.230 -8.357 -1.522 1.00 1.11 C ATOM 320 CD2 PHE A 23 7.262 -7.442 -2.368 1.00 1.32 C ATOM 321 CE1 PHE A 23 4.908 -8.820 -2.784 1.00 1.14 C ATOM 322 CE2 PHE A 23 6.948 -7.901 -3.630 1.00 1.30 C ATOM 323 CZ PHE A 23 5.768 -8.592 -3.840 1.00 1.17 C ATOM 0 H PHE A 23 4.187 -6.402 -0.280 1.00 0.82 H new ATOM 0 HA PHE A 23 6.435 -5.561 1.451 1.00 1.08 H new ATOM 0 HB2 PHE A 23 7.838 -7.002 0.128 1.00 1.26 H new ATOM 0 HB3 PHE A 23 6.517 -7.932 0.807 1.00 1.26 H new ATOM 0 HD1 PHE A 23 4.554 -8.539 -0.699 1.00 1.11 H new ATOM 0 HD2 PHE A 23 8.185 -6.904 -2.211 1.00 1.32 H new ATOM 0 HE1 PHE A 23 3.986 -9.359 -2.944 1.00 1.14 H new ATOM 0 HE2 PHE A 23 7.623 -7.721 -4.454 1.00 1.30 H new ATOM 0 HZ PHE A 23 5.520 -8.952 -4.828 1.00 1.17 H new ATOM 333 N TYR A 24 7.578 -4.309 -0.561 1.00 1.41 N ATOM 334 CA TYR A 24 7.984 -3.202 -1.412 1.00 1.67 C ATOM 335 C TYR A 24 8.167 -3.665 -2.849 1.00 1.95 C ATOM 336 O TYR A 24 8.639 -4.773 -3.102 1.00 2.08 O ATOM 337 CB TYR A 24 9.286 -2.613 -0.874 1.00 1.59 C ATOM 338 CG TYR A 24 10.245 -3.675 -0.402 1.00 1.84 C ATOM 339 CD1 TYR A 24 10.154 -4.204 0.872 1.00 2.57 C ATOM 340 CD2 TYR A 24 11.250 -4.133 -1.238 1.00 2.15 C ATOM 341 CE1 TYR A 24 11.042 -5.168 1.306 1.00 3.34 C ATOM 342 CE2 TYR A 24 12.142 -5.097 -0.817 1.00 2.86 C ATOM 343 CZ TYR A 24 11.985 -5.649 0.473 1.00 3.41 C ATOM 344 OH TYR A 24 12.919 -6.574 0.887 1.00 4.32 O ATOM 0 H TYR A 24 8.333 -4.703 0.000 1.00 1.41 H new ATOM 0 HA TYR A 24 7.206 -2.439 -1.404 1.00 1.67 H new ATOM 0 HB2 TYR A 24 9.762 -2.018 -1.654 1.00 1.59 H new ATOM 0 HB3 TYR A 24 9.062 -1.937 -0.049 1.00 1.59 H new ATOM 0 HD1 TYR A 24 9.377 -3.858 1.538 1.00 2.57 H new ATOM 0 HD2 TYR A 24 11.337 -3.729 -2.236 1.00 2.15 H new ATOM 0 HE1 TYR A 24 10.980 -5.538 2.319 1.00 3.34 H new ATOM 0 HE2 TYR A 24 12.945 -5.423 -1.461 1.00 2.86 H new ATOM 0 HH TYR A 24 13.512 -6.797 0.139 1.00 4.32 H new ATOM 354 N GLN A 25 7.751 -2.818 -3.779 1.00 2.68 N ATOM 355 CA GLN A 25 7.920 -3.091 -5.202 1.00 3.26 C ATOM 356 C GLN A 25 9.404 -3.121 -5.560 1.00 3.08 C ATOM 357 O GLN A 25 10.013 -2.082 -5.833 1.00 3.65 O ATOM 358 CB GLN A 25 7.198 -2.044 -6.058 1.00 4.39 C ATOM 359 CG GLN A 25 5.725 -1.878 -5.718 1.00 5.10 C ATOM 360 CD GLN A 25 4.996 -0.964 -6.687 1.00 6.13 C ATOM 361 OE1 GLN A 25 4.444 -1.415 -7.687 1.00 6.65 O ATOM 362 NE2 GLN A 25 4.984 0.329 -6.396 1.00 6.72 N ATOM 0 H GLN A 25 7.291 -1.931 -3.574 1.00 2.68 H new ATOM 0 HA GLN A 25 7.479 -4.065 -5.411 1.00 3.26 H new ATOM 0 HB2 GLN A 25 7.699 -1.083 -5.938 1.00 4.39 H new ATOM 0 HB3 GLN A 25 7.289 -2.322 -7.108 1.00 4.39 H new ATOM 0 HG2 GLN A 25 5.245 -2.856 -5.717 1.00 5.10 H new ATOM 0 HG3 GLN A 25 5.633 -1.477 -4.709 1.00 5.10 H new ATOM 0 HE21 GLN A 25 5.454 0.667 -5.556 1.00 6.72 H new ATOM 0 HE22 GLN A 25 4.505 0.986 -7.012 1.00 6.72 H new ATOM 371 N LEU A 26 9.983 -4.312 -5.526 1.00 2.72 N ATOM 372 CA LEU A 26 11.399 -4.488 -5.806 1.00 2.83 C ATOM 373 C LEU A 26 11.601 -4.912 -7.252 1.00 3.33 C ATOM 374 O LEU A 26 11.034 -5.904 -7.706 1.00 3.57 O ATOM 375 CB LEU A 26 12.011 -5.519 -4.841 1.00 2.98 C ATOM 376 CG LEU A 26 13.517 -5.787 -5.003 1.00 3.33 C ATOM 377 CD1 LEU A 26 14.128 -6.157 -3.664 1.00 3.90 C ATOM 378 CD2 LEU A 26 13.773 -6.907 -6.006 1.00 3.89 C ATOM 0 H LEU A 26 9.489 -5.177 -5.305 1.00 2.72 H new ATOM 0 HA LEU A 26 11.909 -3.536 -5.655 1.00 2.83 H new ATOM 0 HB2 LEU A 26 11.830 -5.183 -3.820 1.00 2.98 H new ATOM 0 HB3 LEU A 26 11.479 -6.462 -4.965 1.00 2.98 H new ATOM 0 HG LEU A 26 13.981 -4.874 -5.378 1.00 3.33 H new ATOM 0 HD11 LEU A 26 15.194 -6.345 -3.790 1.00 3.90 H new ATOM 0 HD12 LEU A 26 13.985 -5.338 -2.960 1.00 3.90 H new ATOM 0 HD13 LEU A 26 13.645 -7.055 -3.279 1.00 3.90 H new ATOM 0 HD21 LEU A 26 14.846 -7.074 -6.099 1.00 3.89 H new ATOM 0 HD22 LEU A 26 13.292 -7.822 -5.660 1.00 3.89 H new ATOM 0 HD23 LEU A 26 13.364 -6.627 -6.977 1.00 3.89 H new ATOM 390 N ILE A 27 12.402 -4.145 -7.969 1.00 3.98 N ATOM 391 CA ILE A 27 12.697 -4.441 -9.359 1.00 4.73 C ATOM 392 C ILE A 27 14.030 -5.167 -9.459 1.00 4.88 C ATOM 393 O ILE A 27 14.126 -6.251 -10.037 1.00 5.15 O ATOM 394 CB ILE A 27 12.758 -3.149 -10.206 1.00 5.72 C ATOM 395 CG1 ILE A 27 11.488 -2.326 -10.002 1.00 5.95 C ATOM 396 CG2 ILE A 27 12.944 -3.485 -11.680 1.00 6.48 C ATOM 397 CD1 ILE A 27 11.537 -0.961 -10.655 1.00 6.81 C ATOM 0 H ILE A 27 12.862 -3.309 -7.609 1.00 3.98 H new ATOM 0 HA ILE A 27 11.897 -5.072 -9.745 1.00 4.73 H new ATOM 0 HB ILE A 27 13.614 -2.558 -9.879 1.00 5.72 H new ATOM 0 HG12 ILE A 27 10.638 -2.880 -10.401 1.00 5.95 H new ATOM 0 HG13 ILE A 27 11.314 -2.202 -8.933 1.00 5.95 H new ATOM 0 HG21 ILE A 27 12.985 -2.564 -12.261 1.00 6.48 H new ATOM 0 HG22 ILE A 27 13.873 -4.039 -11.812 1.00 6.48 H new ATOM 0 HG23 ILE A 27 12.107 -4.093 -12.023 1.00 6.48 H new ATOM 0 HD11 ILE A 27 10.601 -0.434 -10.468 1.00 6.81 H new ATOM 0 HD12 ILE A 27 12.365 -0.388 -10.239 1.00 6.81 H new ATOM 0 HD13 ILE A 27 11.680 -1.077 -11.729 1.00 6.81 H new ATOM 409 N THR A 28 15.043 -4.565 -8.859 1.00 5.10 N ATOM 410 CA THR A 28 16.389 -5.100 -8.873 1.00 5.52 C ATOM 411 C THR A 28 17.141 -4.626 -7.637 1.00 5.88 C ATOM 412 O THR A 28 18.075 -5.327 -7.205 1.00 6.04 O ATOM 413 CB THR A 28 17.153 -4.681 -10.154 1.00 6.36 C ATOM 414 OG1 THR A 28 18.479 -5.229 -10.147 1.00 6.83 O ATOM 415 CG2 THR A 28 17.225 -3.163 -10.281 1.00 6.76 C ATOM 416 OXT THR A 28 16.773 -3.561 -7.089 1.00 6.36 O ATOM 0 H THR A 28 14.952 -3.688 -8.347 1.00 5.10 H new ATOM 0 HA THR A 28 16.323 -6.188 -8.867 1.00 5.52 H new ATOM 0 HB THR A 28 16.605 -5.074 -11.011 1.00 6.36 H new ATOM 0 HG1 THR A 28 18.949 -4.958 -10.963 1.00 6.83 H new ATOM 0 HG21 THR A 28 17.767 -2.899 -11.189 1.00 6.76 H new ATOM 0 HG22 THR A 28 16.216 -2.754 -10.329 1.00 6.76 H new ATOM 0 HG23 THR A 28 17.744 -2.750 -9.416 1.00 6.76 H new TER 424 THR A 28