USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 242 hydrogens (2 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 ALA N :NH3+ 143:sc= 0.0754 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot -42:sc= -1.43! USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 30 ASN :FLIP amide:sc= -0.419 F(o=-5.1!,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 20.924 1.536 -9.863 1.00 0.00 N ATOM 2 CA ALA A 1 20.669 0.947 -8.518 1.00 0.00 C ATOM 3 C ALA A 1 20.436 2.098 -7.510 1.00 0.00 C ATOM 4 O ALA A 1 20.976 3.168 -7.702 1.00 0.00 O ATOM 5 CB ALA A 1 21.899 0.127 -8.100 1.00 0.00 C ATOM 0 H1 ALA A 1 21.641 0.969 -10.360 1.00 0.00 H new ATOM 0 H2 ALA A 1 20.042 1.538 -10.414 1.00 0.00 H new ATOM 0 H3 ALA A 1 21.268 2.512 -9.755 1.00 0.00 H new ATOM 0 HA ALA A 1 19.792 0.301 -8.540 1.00 0.00 H new ATOM 0 HB1 ALA A 1 21.727 -0.311 -7.117 1.00 0.00 H new ATOM 0 HB2 ALA A 1 22.070 -0.668 -8.826 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.773 0.777 -8.060 1.00 0.00 H new ATOM 13 N PRO A 2 19.655 1.874 -6.456 1.00 0.00 N ATOM 14 CA PRO A 2 19.413 2.938 -5.459 1.00 0.00 C ATOM 15 C PRO A 2 20.753 3.394 -4.859 1.00 0.00 C ATOM 16 O PRO A 2 21.805 3.193 -5.434 1.00 0.00 O ATOM 17 CB PRO A 2 18.484 2.288 -4.390 1.00 0.00 C ATOM 18 CG PRO A 2 18.339 0.779 -4.762 1.00 0.00 C ATOM 19 CD PRO A 2 18.963 0.592 -6.169 1.00 0.00 C ATOM 0 HA PRO A 2 18.948 3.827 -5.884 1.00 0.00 H new ATOM 0 HB2 PRO A 2 18.909 2.399 -3.392 1.00 0.00 H new ATOM 0 HB3 PRO A 2 17.510 2.777 -4.378 1.00 0.00 H new ATOM 0 HG2 PRO A 2 18.847 0.152 -4.029 1.00 0.00 H new ATOM 0 HG3 PRO A 2 17.290 0.482 -4.764 1.00 0.00 H new ATOM 0 HD2 PRO A 2 19.661 -0.245 -6.183 1.00 0.00 H new ATOM 0 HD3 PRO A 2 18.197 0.381 -6.916 1.00 0.00 H new ATOM 27 N GLY A 3 20.710 4.007 -3.703 1.00 0.00 N ATOM 28 CA GLY A 3 21.960 4.494 -3.027 1.00 0.00 C ATOM 29 C GLY A 3 21.870 4.199 -1.529 1.00 0.00 C ATOM 30 O GLY A 3 22.820 3.758 -0.916 1.00 0.00 O ATOM 0 H GLY A 3 19.850 4.195 -3.188 1.00 0.00 H new ATOM 0 HA2 GLY A 3 22.834 4.003 -3.455 1.00 0.00 H new ATOM 0 HA3 GLY A 3 22.084 5.564 -3.192 1.00 0.00 H new ATOM 34 N ALA A 4 20.730 4.437 -0.932 1.00 0.00 N ATOM 35 CA ALA A 4 20.574 4.165 0.529 1.00 0.00 C ATOM 36 C ALA A 4 20.347 2.666 0.742 1.00 0.00 C ATOM 37 O ALA A 4 20.380 2.175 1.853 1.00 0.00 O ATOM 38 CB ALA A 4 19.367 4.940 1.062 1.00 0.00 C ATOM 0 H ALA A 4 19.900 4.808 -1.394 1.00 0.00 H new ATOM 0 HA ALA A 4 21.473 4.479 1.059 1.00 0.00 H new ATOM 0 HB1 ALA A 4 19.250 4.744 2.128 1.00 0.00 H new ATOM 0 HB2 ALA A 4 19.521 6.007 0.904 1.00 0.00 H new ATOM 0 HB3 ALA A 4 18.468 4.622 0.534 1.00 0.00 H new ATOM 44 N LEU A 5 20.104 1.937 -0.319 1.00 0.00 N ATOM 45 CA LEU A 5 19.862 0.463 -0.191 1.00 0.00 C ATOM 46 C LEU A 5 18.736 0.224 0.844 1.00 0.00 C ATOM 47 O LEU A 5 19.002 -0.275 1.919 1.00 0.00 O ATOM 48 CB LEU A 5 21.167 -0.252 0.267 1.00 0.00 C ATOM 49 CG LEU A 5 22.066 -0.597 -0.937 1.00 0.00 C ATOM 50 CD1 LEU A 5 22.553 0.686 -1.621 1.00 0.00 C ATOM 51 CD2 LEU A 5 23.276 -1.400 -0.444 1.00 0.00 C ATOM 0 H LEU A 5 20.062 2.299 -1.272 1.00 0.00 H new ATOM 0 HA LEU A 5 19.562 0.056 -1.157 1.00 0.00 H new ATOM 0 HB2 LEU A 5 21.712 0.389 0.959 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.914 -1.164 0.809 1.00 0.00 H new ATOM 0 HG LEU A 5 21.493 -1.184 -1.655 1.00 0.00 H new ATOM 0 HD11 LEU A 5 23.187 0.428 -2.469 1.00 0.00 H new ATOM 0 HD12 LEU A 5 21.695 1.260 -1.970 1.00 0.00 H new ATOM 0 HD13 LEU A 5 23.124 1.283 -0.910 1.00 0.00 H new ATOM 0 HD21 LEU A 5 23.917 -1.648 -1.290 1.00 0.00 H new ATOM 0 HD22 LEU A 5 23.839 -0.805 0.276 1.00 0.00 H new ATOM 0 HD23 LEU A 5 22.933 -2.318 0.033 1.00 0.00 H new ATOM 63 N PRO A 6 17.509 0.583 0.505 1.00 0.00 N ATOM 64 CA PRO A 6 16.379 0.391 1.436 1.00 0.00 C ATOM 65 C PRO A 6 16.148 -1.114 1.657 1.00 0.00 C ATOM 66 O PRO A 6 16.718 -1.944 0.977 1.00 0.00 O ATOM 67 CB PRO A 6 15.162 1.071 0.741 1.00 0.00 C ATOM 68 CG PRO A 6 15.650 1.583 -0.655 1.00 0.00 C ATOM 69 CD PRO A 6 17.148 1.200 -0.794 1.00 0.00 C ATOM 0 HA PRO A 6 16.554 0.825 2.420 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.341 0.364 0.625 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.788 1.898 1.344 1.00 0.00 H new ATOM 0 HG2 PRO A 6 15.063 1.132 -1.455 1.00 0.00 H new ATOM 0 HG3 PRO A 6 15.521 2.662 -0.734 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.302 0.503 -1.618 1.00 0.00 H new ATOM 0 HD3 PRO A 6 17.762 2.077 -0.999 1.00 0.00 H new ATOM 77 N THR A 7 15.314 -1.467 2.606 1.00 0.00 N ATOM 78 CA THR A 7 15.035 -2.915 2.883 1.00 0.00 C ATOM 79 C THR A 7 13.588 -3.073 3.355 1.00 0.00 C ATOM 80 O THR A 7 13.247 -4.022 4.033 1.00 0.00 O ATOM 81 CB THR A 7 15.980 -3.419 3.981 1.00 0.00 C ATOM 82 OG1 THR A 7 15.713 -2.717 5.187 1.00 0.00 O ATOM 83 CG2 THR A 7 17.438 -3.187 3.569 1.00 0.00 C ATOM 0 H THR A 7 14.811 -0.812 3.205 1.00 0.00 H new ATOM 0 HA THR A 7 15.191 -3.493 1.972 1.00 0.00 H new ATOM 0 HB THR A 7 15.819 -4.487 4.130 1.00 0.00 H new ATOM 0 HG1 THR A 7 16.314 -3.037 5.892 1.00 0.00 H new ATOM 0 HG21 THR A 7 18.100 -3.548 4.356 1.00 0.00 H new ATOM 0 HG22 THR A 7 17.645 -3.726 2.644 1.00 0.00 H new ATOM 0 HG23 THR A 7 17.607 -2.121 3.414 1.00 0.00 H new ATOM 91 N TYR A 8 12.732 -2.145 3.010 1.00 0.00 N ATOM 92 CA TYR A 8 11.304 -2.238 3.446 1.00 0.00 C ATOM 93 C TYR A 8 10.430 -1.323 2.576 1.00 0.00 C ATOM 94 O TYR A 8 9.345 -0.935 2.959 1.00 0.00 O ATOM 95 CB TYR A 8 11.199 -1.807 4.913 1.00 0.00 C ATOM 96 CG TYR A 8 11.534 -0.325 5.042 1.00 0.00 C ATOM 97 CD1 TYR A 8 12.856 0.106 4.881 1.00 0.00 C ATOM 98 CD2 TYR A 8 10.523 0.612 5.314 1.00 0.00 C ATOM 99 CE1 TYR A 8 13.170 1.467 4.994 1.00 0.00 C ATOM 100 CE2 TYR A 8 10.839 1.970 5.427 1.00 0.00 C ATOM 101 CZ TYR A 8 12.162 2.398 5.267 1.00 0.00 C ATOM 102 OH TYR A 8 12.472 3.739 5.378 1.00 0.00 O ATOM 0 H TYR A 8 12.959 -1.327 2.445 1.00 0.00 H new ATOM 0 HA TYR A 8 10.957 -3.266 3.337 1.00 0.00 H new ATOM 0 HB2 TYR A 8 10.192 -1.995 5.286 1.00 0.00 H new ATOM 0 HB3 TYR A 8 11.881 -2.398 5.525 1.00 0.00 H new ATOM 0 HD1 TYR A 8 13.635 -0.611 4.669 1.00 0.00 H new ATOM 0 HD2 TYR A 8 9.501 0.284 5.436 1.00 0.00 H new ATOM 0 HE1 TYR A 8 14.191 1.797 4.870 1.00 0.00 H new ATOM 0 HE2 TYR A 8 10.061 2.689 5.638 1.00 0.00 H new ATOM 0 HH TYR A 8 11.657 4.249 5.568 1.00 0.00 H new ATOM 112 N TRP A 9 10.901 -0.973 1.415 1.00 0.00 N ATOM 113 CA TRP A 9 10.124 -0.083 0.505 1.00 0.00 C ATOM 114 C TRP A 9 8.998 -0.868 -0.222 1.00 0.00 C ATOM 115 O TRP A 9 7.916 -0.342 -0.372 1.00 0.00 O ATOM 116 CB TRP A 9 11.111 0.550 -0.526 1.00 0.00 C ATOM 117 CG TRP A 9 11.045 2.048 -0.479 1.00 0.00 C ATOM 118 CD1 TRP A 9 11.704 2.819 0.409 1.00 0.00 C ATOM 119 CD2 TRP A 9 10.285 2.954 -1.325 1.00 0.00 C ATOM 120 NE1 TRP A 9 11.407 4.147 0.152 1.00 0.00 N ATOM 121 CE2 TRP A 9 10.539 4.279 -0.905 1.00 0.00 C ATOM 122 CE3 TRP A 9 9.416 2.759 -2.408 1.00 0.00 C ATOM 123 CZ2 TRP A 9 9.954 5.371 -1.532 1.00 0.00 C ATOM 124 CZ3 TRP A 9 8.820 3.860 -3.045 1.00 0.00 C ATOM 125 CH2 TRP A 9 9.092 5.163 -2.605 1.00 0.00 C ATOM 0 H TRP A 9 11.806 -1.270 1.050 1.00 0.00 H new ATOM 0 HA TRP A 9 9.642 0.701 1.088 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.128 0.220 -0.313 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.867 0.202 -1.530 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.356 2.460 1.192 1.00 0.00 H new ATOM 0 HE1 TRP A 9 11.786 4.931 0.683 1.00 0.00 H new ATOM 0 HE3 TRP A 9 9.204 1.758 -2.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 10.166 6.373 -1.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 8.150 3.702 -3.877 1.00 0.00 H new ATOM 0 HH2 TRP A 9 8.632 6.006 -3.099 1.00 0.00 H new ATOM 136 N PRO A 10 9.269 -2.076 -0.688 1.00 0.00 N ATOM 137 CA PRO A 10 8.250 -2.852 -1.427 1.00 0.00 C ATOM 138 C PRO A 10 6.943 -2.973 -0.623 1.00 0.00 C ATOM 139 O PRO A 10 5.871 -2.789 -1.166 1.00 0.00 O ATOM 140 CB PRO A 10 8.921 -4.229 -1.693 1.00 0.00 C ATOM 141 CG PRO A 10 10.443 -4.030 -1.429 1.00 0.00 C ATOM 142 CD PRO A 10 10.572 -2.772 -0.536 1.00 0.00 C ATOM 0 HA PRO A 10 7.953 -2.371 -2.359 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.509 -4.996 -1.037 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.743 -4.557 -2.717 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.868 -4.903 -0.934 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.985 -3.899 -2.365 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.760 -3.040 0.504 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.400 -2.140 -0.857 1.00 0.00 H new ATOM 150 N TRP A 11 7.003 -3.270 0.653 1.00 0.00 N ATOM 151 CA TRP A 11 5.733 -3.379 1.431 1.00 0.00 C ATOM 152 C TRP A 11 5.141 -1.966 1.596 1.00 0.00 C ATOM 153 O TRP A 11 3.943 -1.786 1.657 1.00 0.00 O ATOM 154 CB TRP A 11 6.015 -4.031 2.811 1.00 0.00 C ATOM 155 CG TRP A 11 6.457 -2.994 3.789 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.731 -2.721 4.128 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.623 -2.071 4.529 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.732 -1.675 5.031 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.449 -1.244 5.313 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.236 -1.880 4.593 1.00 0.00 C ATOM 161 CZ2 TRP A 11 5.911 -0.250 6.133 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.697 -0.886 5.416 1.00 0.00 C ATOM 163 CH2 TRP A 11 4.532 -0.072 6.184 1.00 0.00 C ATOM 0 H TRP A 11 7.860 -3.439 1.180 1.00 0.00 H new ATOM 0 HA TRP A 11 5.016 -4.010 0.905 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.117 -4.528 3.177 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.784 -4.797 2.709 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.606 -3.234 3.756 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.575 -1.271 5.439 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.580 -2.504 4.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.562 0.377 6.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.627 -0.747 5.458 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.108 0.694 6.816 1.00 0.00 H new ATOM 174 N LEU A 12 5.991 -0.973 1.688 1.00 0.00 N ATOM 175 CA LEU A 12 5.507 0.430 1.871 1.00 0.00 C ATOM 176 C LEU A 12 4.847 0.918 0.579 1.00 0.00 C ATOM 177 O LEU A 12 3.737 1.412 0.594 1.00 0.00 O ATOM 178 CB LEU A 12 6.698 1.335 2.227 1.00 0.00 C ATOM 179 CG LEU A 12 6.235 2.779 2.543 1.00 0.00 C ATOM 180 CD1 LEU A 12 5.422 2.830 3.859 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.477 3.678 2.668 1.00 0.00 C ATOM 0 H LEU A 12 7.005 -1.075 1.644 1.00 0.00 H new ATOM 0 HA LEU A 12 4.775 0.464 2.678 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.225 0.924 3.088 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.405 1.351 1.398 1.00 0.00 H new ATOM 0 HG LEU A 12 5.591 3.128 1.736 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.111 3.856 4.055 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.541 2.195 3.767 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.041 2.475 4.683 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.166 4.699 2.891 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.114 3.309 3.472 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.032 3.664 1.730 1.00 0.00 H new ATOM 193 N CYS A 13 5.508 0.781 -0.545 1.00 0.00 N ATOM 194 CA CYS A 13 4.890 1.237 -1.826 1.00 0.00 C ATOM 195 C CYS A 13 3.535 0.548 -1.975 1.00 0.00 C ATOM 196 O CYS A 13 2.553 1.151 -2.360 1.00 0.00 O ATOM 197 CB CYS A 13 5.796 0.872 -3.007 1.00 0.00 C ATOM 198 SG CYS A 13 5.848 -0.927 -3.212 1.00 0.00 S ATOM 0 H CYS A 13 6.441 0.377 -0.629 1.00 0.00 H new ATOM 0 HA CYS A 13 4.762 2.319 -1.815 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.425 1.340 -3.919 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.802 1.257 -2.837 1.00 0.00 H new ATOM 0 HG CYS A 13 5.934 -1.494 -2.046 1.00 0.00 H new ATOM 204 N ALA A 14 3.478 -0.710 -1.639 1.00 0.00 N ATOM 205 CA ALA A 14 2.190 -1.443 -1.722 1.00 0.00 C ATOM 206 C ALA A 14 1.248 -0.885 -0.654 1.00 0.00 C ATOM 207 O ALA A 14 0.072 -0.722 -0.876 1.00 0.00 O ATOM 208 CB ALA A 14 2.433 -2.933 -1.463 1.00 0.00 C ATOM 0 H ALA A 14 4.271 -1.261 -1.310 1.00 0.00 H new ATOM 0 HA ALA A 14 1.750 -1.321 -2.712 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.487 -3.472 -1.524 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.123 -3.325 -2.211 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.862 -3.064 -0.470 1.00 0.00 H new ATOM 214 N ALA A 15 1.765 -0.590 0.506 1.00 0.00 N ATOM 215 CA ALA A 15 0.906 -0.042 1.595 1.00 0.00 C ATOM 216 C ALA A 15 0.272 1.275 1.140 1.00 0.00 C ATOM 217 O ALA A 15 -0.803 1.639 1.572 1.00 0.00 O ATOM 218 CB ALA A 15 1.765 0.204 2.842 1.00 0.00 C ATOM 0 H ALA A 15 2.749 -0.705 0.748 1.00 0.00 H new ATOM 0 HA ALA A 15 0.117 -0.756 1.830 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.141 0.605 3.641 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.212 -0.736 3.167 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.554 0.918 2.605 1.00 0.00 H new ATOM 224 N ALA A 16 0.939 1.996 0.282 1.00 0.00 N ATOM 225 CA ALA A 16 0.388 3.299 -0.196 1.00 0.00 C ATOM 226 C ALA A 16 -0.806 3.057 -1.124 1.00 0.00 C ATOM 227 O ALA A 16 -1.882 3.580 -0.911 1.00 0.00 O ATOM 228 CB ALA A 16 1.477 4.058 -0.958 1.00 0.00 C ATOM 0 H ALA A 16 1.845 1.740 -0.111 1.00 0.00 H new ATOM 0 HA ALA A 16 0.059 3.885 0.662 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.079 5.010 -1.309 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.324 4.240 -0.297 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.804 3.465 -1.812 1.00 0.00 H new ATOM 234 N GLN A 17 -0.628 2.274 -2.152 1.00 0.00 N ATOM 235 CA GLN A 17 -1.758 2.009 -3.088 1.00 0.00 C ATOM 236 C GLN A 17 -2.825 1.187 -2.369 1.00 0.00 C ATOM 237 O GLN A 17 -4.001 1.479 -2.441 1.00 0.00 O ATOM 238 CB GLN A 17 -1.245 1.237 -4.303 1.00 0.00 C ATOM 239 CG GLN A 17 -0.169 2.066 -5.004 1.00 0.00 C ATOM 240 CD GLN A 17 0.346 1.310 -6.227 1.00 0.00 C ATOM 241 OE1 GLN A 17 0.012 0.159 -6.433 1.00 0.00 O ATOM 242 NE2 GLN A 17 1.152 1.914 -7.053 1.00 0.00 N ATOM 0 H GLN A 17 0.248 1.807 -2.385 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.189 2.954 -3.419 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.836 0.275 -3.992 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.065 1.028 -4.990 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.578 3.030 -5.306 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.653 2.269 -4.317 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.431 2.879 -6.879 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.504 1.422 -7.874 1.00 0.00 H new ATOM 251 N VAL A 18 -2.421 0.168 -1.665 1.00 0.00 N ATOM 252 CA VAL A 18 -3.404 -0.673 -0.922 1.00 0.00 C ATOM 253 C VAL A 18 -4.243 0.237 -0.013 1.00 0.00 C ATOM 254 O VAL A 18 -5.399 -0.027 0.249 1.00 0.00 O ATOM 255 CB VAL A 18 -2.638 -1.728 -0.093 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.588 -2.437 0.892 1.00 0.00 C ATOM 257 CG2 VAL A 18 -2.018 -2.769 -1.043 1.00 0.00 C ATOM 0 H VAL A 18 -1.447 -0.121 -1.571 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.070 -1.191 -1.612 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.854 -1.227 0.475 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.030 -3.176 1.467 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.023 -1.703 1.570 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.383 -2.934 0.337 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.477 -3.515 -0.462 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.808 -3.257 -1.614 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.330 -2.273 -1.727 1.00 0.00 H new ATOM 267 N ALA A 19 -3.670 1.315 0.457 1.00 0.00 N ATOM 268 CA ALA A 19 -4.435 2.247 1.331 1.00 0.00 C ATOM 269 C ALA A 19 -5.453 3.010 0.482 1.00 0.00 C ATOM 270 O ALA A 19 -6.556 3.282 0.914 1.00 0.00 O ATOM 271 CB ALA A 19 -3.473 3.240 1.987 1.00 0.00 C ATOM 0 H ALA A 19 -2.705 1.588 0.272 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.952 1.681 2.105 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.034 3.922 2.626 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.743 2.697 2.587 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.956 3.810 1.215 1.00 0.00 H new ATOM 277 N ALA A 20 -5.093 3.362 -0.728 1.00 0.00 N ATOM 278 CA ALA A 20 -6.043 4.109 -1.604 1.00 0.00 C ATOM 279 C ALA A 20 -7.138 3.162 -2.101 1.00 0.00 C ATOM 280 O ALA A 20 -8.314 3.446 -1.992 1.00 0.00 O ATOM 281 CB ALA A 20 -5.283 4.680 -2.803 1.00 0.00 C ATOM 0 H ALA A 20 -4.183 3.164 -1.145 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.498 4.921 -1.036 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.974 5.226 -3.445 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.503 5.356 -2.451 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.830 3.865 -3.368 1.00 0.00 H new ATOM 287 N LEU A 21 -6.760 2.039 -2.647 1.00 0.00 N ATOM 288 CA LEU A 21 -7.777 1.074 -3.153 1.00 0.00 C ATOM 289 C LEU A 21 -8.649 0.607 -1.984 1.00 0.00 C ATOM 290 O LEU A 21 -9.853 0.537 -2.090 1.00 0.00 O ATOM 291 CB LEU A 21 -7.052 -0.123 -3.797 1.00 0.00 C ATOM 292 CG LEU A 21 -8.041 -1.250 -4.174 1.00 0.00 C ATOM 293 CD1 LEU A 21 -9.199 -0.699 -5.028 1.00 0.00 C ATOM 294 CD2 LEU A 21 -7.284 -2.327 -4.964 1.00 0.00 C ATOM 0 H LEU A 21 -5.790 1.748 -2.765 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.414 1.548 -3.900 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.521 0.209 -4.689 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.303 -0.511 -3.106 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.462 -1.675 -3.263 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.882 -1.510 -5.281 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.735 0.065 -4.465 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.800 -0.262 -5.943 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.971 -3.129 -5.236 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.863 -1.887 -5.868 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.480 -2.731 -4.349 1.00 0.00 H new ATOM 306 N ALA A 22 -8.051 0.286 -0.871 1.00 0.00 N ATOM 307 CA ALA A 22 -8.847 -0.177 0.301 1.00 0.00 C ATOM 308 C ALA A 22 -9.763 0.952 0.789 1.00 0.00 C ATOM 309 O ALA A 22 -10.912 0.732 1.118 1.00 0.00 O ATOM 310 CB ALA A 22 -7.897 -0.582 1.430 1.00 0.00 C ATOM 0 H ALA A 22 -7.043 0.324 -0.722 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.456 -1.031 0.006 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.476 -0.921 2.289 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.249 -1.389 1.088 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.288 0.275 1.718 1.00 0.00 H new ATOM 316 N ALA A 23 -9.262 2.159 0.846 1.00 0.00 N ATOM 317 CA ALA A 23 -10.104 3.297 1.321 1.00 0.00 C ATOM 318 C ALA A 23 -11.290 3.499 0.374 1.00 0.00 C ATOM 319 O ALA A 23 -12.429 3.535 0.789 1.00 0.00 O ATOM 320 CB ALA A 23 -9.260 4.573 1.358 1.00 0.00 C ATOM 0 H ALA A 23 -8.307 2.405 0.584 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.477 3.074 2.320 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.873 5.405 1.705 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.420 4.434 2.038 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.885 4.791 0.358 1.00 0.00 H new ATOM 326 N TRP A 24 -11.031 3.629 -0.896 1.00 0.00 N ATOM 327 CA TRP A 24 -12.134 3.823 -1.869 1.00 0.00 C ATOM 328 C TRP A 24 -13.043 2.595 -1.839 1.00 0.00 C ATOM 329 O TRP A 24 -14.246 2.688 -1.692 1.00 0.00 O ATOM 330 CB TRP A 24 -11.523 3.974 -3.261 1.00 0.00 C ATOM 331 CG TRP A 24 -12.605 4.179 -4.259 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.104 5.371 -4.596 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.325 3.193 -5.037 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.087 5.196 -5.554 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.260 3.860 -5.859 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.249 1.803 -5.107 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -15.095 3.161 -6.729 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -14.086 1.087 -5.980 1.00 0.00 C ATOM 339 CH2 TRP A 24 -15.008 1.767 -6.792 1.00 0.00 C ATOM 0 H TRP A 24 -10.096 3.609 -1.302 1.00 0.00 H new ATOM 0 HA TRP A 24 -12.716 4.710 -1.619 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -10.834 4.819 -3.277 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -10.944 3.086 -3.514 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.790 6.320 -4.186 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -14.616 5.956 -5.981 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.542 1.273 -4.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.803 3.691 -7.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.020 0.010 -6.026 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.648 1.214 -7.464 1.00 0.00 H new ATOM 350 N LEU A 25 -12.454 1.449 -1.977 1.00 0.00 N ATOM 351 CA LEU A 25 -13.222 0.172 -1.965 1.00 0.00 C ATOM 352 C LEU A 25 -14.085 0.100 -0.704 1.00 0.00 C ATOM 353 O LEU A 25 -15.140 -0.503 -0.698 1.00 0.00 O ATOM 354 CB LEU A 25 -12.216 -0.990 -1.984 1.00 0.00 C ATOM 355 CG LEU A 25 -12.942 -2.377 -1.913 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.257 -3.382 -2.853 1.00 0.00 C ATOM 357 CD2 LEU A 25 -12.889 -2.949 -0.482 1.00 0.00 C ATOM 0 H LEU A 25 -11.448 1.336 -2.101 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.877 0.114 -2.834 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.615 -0.938 -2.892 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.530 -0.893 -1.142 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.979 -2.223 -2.211 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.770 -4.342 -2.795 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.298 -3.009 -3.877 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.216 -3.508 -2.555 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.399 -3.912 -0.456 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.850 -3.080 -0.181 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.381 -2.259 0.204 1.00 0.00 H new ATOM 369 N LEU A 26 -13.652 0.714 0.361 1.00 0.00 N ATOM 370 CA LEU A 26 -14.455 0.682 1.615 1.00 0.00 C ATOM 371 C LEU A 26 -15.817 1.331 1.346 1.00 0.00 C ATOM 372 O LEU A 26 -16.790 1.063 2.024 1.00 0.00 O ATOM 373 CB LEU A 26 -13.710 1.457 2.721 1.00 0.00 C ATOM 374 CG LEU A 26 -14.354 1.193 4.114 1.00 0.00 C ATOM 375 CD1 LEU A 26 -13.840 -0.128 4.719 1.00 0.00 C ATOM 376 CD2 LEU A 26 -13.999 2.339 5.075 1.00 0.00 C ATOM 0 H LEU A 26 -12.778 1.236 0.418 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.600 -0.348 1.941 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.662 1.158 2.738 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.733 2.524 2.501 1.00 0.00 H new ATOM 0 HG LEU A 26 -15.434 1.129 3.978 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.305 -0.288 5.692 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -14.093 -0.955 4.055 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.758 -0.077 4.839 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -14.451 2.151 6.049 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.916 2.400 5.184 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -14.377 3.280 4.675 1.00 0.00 H new ATOM 388 N GLY A 27 -15.891 2.182 0.359 1.00 0.00 N ATOM 389 CA GLY A 27 -17.188 2.848 0.045 1.00 0.00 C ATOM 390 C GLY A 27 -18.182 1.812 -0.481 1.00 0.00 C ATOM 391 O GLY A 27 -19.338 1.800 -0.105 1.00 0.00 O ATOM 0 H GLY A 27 -15.111 2.445 -0.243 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.587 3.329 0.938 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.036 3.631 -0.698 1.00 0.00 H new ATOM 395 N ARG A 28 -17.743 0.941 -1.347 1.00 0.00 N ATOM 396 CA ARG A 28 -18.663 -0.094 -1.895 1.00 0.00 C ATOM 397 C ARG A 28 -19.178 -0.977 -0.758 1.00 0.00 C ATOM 398 O ARG A 28 -19.934 -0.546 0.089 1.00 0.00 O ATOM 399 CB ARG A 28 -17.913 -0.962 -2.910 1.00 0.00 C ATOM 400 CG ARG A 28 -17.467 -0.117 -4.109 1.00 0.00 C ATOM 401 CD ARG A 28 -16.980 -1.041 -5.240 1.00 0.00 C ATOM 402 NE ARG A 28 -16.185 -2.164 -4.654 1.00 0.00 N ATOM 403 CZ ARG A 28 -15.559 -3.024 -5.427 1.00 0.00 C ATOM 404 NH1 ARG A 28 -15.636 -2.934 -6.732 1.00 0.00 N ATOM 405 NH2 ARG A 28 -14.858 -3.990 -4.893 1.00 0.00 N ATOM 0 H ARG A 28 -16.786 0.902 -1.699 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.504 0.396 -2.385 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -17.044 -1.419 -2.436 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.556 -1.775 -3.249 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.295 0.499 -4.460 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.668 0.562 -3.811 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -17.831 -1.434 -5.796 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.370 -0.479 -5.947 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.128 -2.264 -3.641 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.187 -2.190 -7.160 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.145 -3.608 -7.320 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -14.797 -4.076 -3.878 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.372 -4.658 -5.491 1.00 0.00 H new ATOM 419 N ARG A 29 -18.774 -2.216 -0.749 1.00 0.00 N ATOM 420 CA ARG A 29 -19.223 -3.160 0.308 1.00 0.00 C ATOM 421 C ARG A 29 -20.750 -3.234 0.293 1.00 0.00 C ATOM 422 O ARG A 29 -21.393 -3.290 1.322 1.00 0.00 O ATOM 423 CB ARG A 29 -18.721 -2.685 1.678 1.00 0.00 C ATOM 424 CG ARG A 29 -17.237 -2.297 1.580 1.00 0.00 C ATOM 425 CD ARG A 29 -16.395 -3.476 1.045 1.00 0.00 C ATOM 426 NE ARG A 29 -16.505 -3.543 -0.445 1.00 0.00 N ATOM 427 CZ ARG A 29 -15.955 -4.527 -1.119 1.00 0.00 C ATOM 428 NH1 ARG A 29 -15.281 -5.469 -0.508 1.00 0.00 N ATOM 429 NH2 ARG A 29 -16.076 -4.563 -2.417 1.00 0.00 N ATOM 0 H ARG A 29 -18.142 -2.619 -1.441 1.00 0.00 H new ATOM 0 HA ARG A 29 -18.814 -4.152 0.118 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -19.309 -1.831 2.015 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -18.852 -3.475 2.418 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -17.125 -1.436 0.921 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -16.869 -1.998 2.562 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -15.352 -3.352 1.336 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.740 -4.411 1.487 1.00 0.00 H new ATOM 0 HE ARG A 29 -17.014 -2.814 -0.945 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.177 -5.446 0.506 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.860 -6.226 -1.047 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.595 -3.830 -2.901 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.652 -5.324 -2.948 1.00 0.00 H new ATOM 443 N ASN A 30 -21.329 -3.238 -0.882 1.00 0.00 N ATOM 444 CA ASN A 30 -22.820 -3.312 -1.012 1.00 0.00 C ATOM 445 C ASN A 30 -23.171 -4.171 -2.230 1.00 0.00 C ATOM 446 O ASN A 30 -24.246 -4.069 -2.787 1.00 0.00 O ATOM 447 CB ASN A 30 -23.390 -1.898 -1.189 1.00 0.00 C ATOM 448 CG ASN A 30 -22.865 -1.278 -2.490 1.00 0.00 C ATOM 449 OD1 ASN A 30 -21.604 -1.407 -2.801 1.00 0.00 O flip ATOM 450 ND2 ASN A 30 -23.612 -0.668 -3.229 1.00 0.00 N flip ATOM 0 H ASN A 30 -20.827 -3.193 -1.769 1.00 0.00 H new ATOM 0 HA ASN A 30 -23.249 -3.758 -0.115 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -24.479 -1.936 -1.209 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -23.108 -1.275 -0.340 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -24.598 -0.566 -2.987 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -23.253 -0.258 -4.091 1.00 0.00 H new ATOM 457 N LEU A 31 -22.268 -5.018 -2.642 1.00 0.00 N ATOM 458 CA LEU A 31 -22.537 -5.890 -3.820 1.00 0.00 C ATOM 459 C LEU A 31 -23.583 -6.944 -3.442 1.00 0.00 C ATOM 460 O LEU A 31 -23.746 -7.273 -2.284 1.00 0.00 O ATOM 461 CB LEU A 31 -21.235 -6.585 -4.249 1.00 0.00 C ATOM 462 CG LEU A 31 -20.091 -5.564 -4.358 1.00 0.00 C ATOM 463 CD1 LEU A 31 -18.829 -6.280 -4.855 1.00 0.00 C ATOM 464 CD2 LEU A 31 -20.467 -4.434 -5.340 1.00 0.00 C ATOM 0 H LEU A 31 -21.352 -5.144 -2.212 1.00 0.00 H new ATOM 0 HA LEU A 31 -22.913 -5.286 -4.646 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -20.973 -7.358 -3.526 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -21.380 -7.082 -5.208 1.00 0.00 H new ATOM 0 HG LEU A 31 -19.909 -5.124 -3.377 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -18.012 -5.563 -4.935 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -18.555 -7.065 -4.150 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -19.022 -6.721 -5.833 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -19.646 -3.720 -5.405 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -20.659 -4.858 -6.326 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -21.363 -3.925 -4.984 1.00 0.00 H new HETATM 476 N NH2 A 32 -24.306 -7.489 -4.382 1.00 0.00 N TER 479 NH2 A 32