USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 304 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 8 THR OG1 : rot 180:sc= -0.258 USER MOD Set 1.2: A 9 SER OG : rot 69:sc= 0.639 USER MOD Single : A 5 GLN :FLIP amide:sc= -0.191 F(o=-0.72,f=-0.19) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0666 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.013 X(o=-0.013,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0141 USER MOD Single : A 21 ASN : amide:sc= -0.843 K(o=-0.84,f=-7.2!) USER MOD Single : B 5 HIS :FLIP no HE2:sc= -1.13 F(o=-2.3,f=-1.1) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0495 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.227 2.023 9.513 1.00 0.00 N ATOM 11 CA ILE A 2 0.115 1.765 8.050 1.00 0.00 C ATOM 12 C ILE A 2 -0.849 0.602 7.806 1.00 0.00 C ATOM 13 O ILE A 2 -1.743 0.687 6.989 1.00 0.00 O ATOM 14 CB ILE A 2 1.495 1.419 7.483 1.00 0.00 C ATOM 15 CG1 ILE A 2 1.343 0.953 6.035 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.132 0.304 8.316 1.00 0.00 C ATOM 17 CD1 ILE A 2 2.726 0.781 5.405 1.00 0.00 C ATOM 0 HA ILE A 2 -0.265 2.658 7.553 1.00 0.00 H new ATOM 0 HB ILE A 2 2.134 2.302 7.519 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.797 0.010 6.001 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.761 1.679 5.467 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.114 0.061 7.909 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.240 0.637 9.348 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.497 -0.581 8.285 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.617 0.449 4.373 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.256 1.733 5.426 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.292 0.038 5.967 1.00 0.00 H new ATOM 29 N VAL A 3 -0.676 -0.487 8.507 1.00 0.00 N ATOM 30 CA VAL A 3 -1.587 -1.649 8.310 1.00 0.00 C ATOM 31 C VAL A 3 -2.779 -1.540 9.263 1.00 0.00 C ATOM 32 O VAL A 3 -3.739 -2.276 9.158 1.00 0.00 O ATOM 33 CB VAL A 3 -0.827 -2.947 8.590 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.641 -4.135 8.075 1.00 0.00 C ATOM 35 CG2 VAL A 3 0.525 -2.909 7.876 1.00 0.00 C ATOM 0 H VAL A 3 0.055 -0.621 9.205 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.948 -1.652 7.282 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.669 -3.052 9.663 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.100 -5.060 8.274 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.606 -4.162 8.582 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.798 -4.030 7.001 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.068 -3.833 8.075 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.367 -2.805 6.803 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.106 -2.062 8.241 1.00 0.00 H new ATOM 45 N GLU A 4 -2.727 -0.627 10.196 1.00 0.00 N ATOM 46 CA GLU A 4 -3.861 -0.475 11.153 1.00 0.00 C ATOM 47 C GLU A 4 -4.942 0.407 10.527 1.00 0.00 C ATOM 48 O GLU A 4 -6.116 0.261 10.806 1.00 0.00 O ATOM 49 CB GLU A 4 -3.357 0.173 12.445 1.00 0.00 C ATOM 50 CG GLU A 4 -3.897 -0.600 13.649 1.00 0.00 C ATOM 51 CD GLU A 4 -4.674 0.350 14.563 1.00 0.00 C ATOM 52 OE1 GLU A 4 -5.233 1.306 14.051 1.00 0.00 O ATOM 53 OE2 GLU A 4 -4.696 0.108 15.759 1.00 0.00 O ATOM 0 H GLU A 4 -1.950 0.019 10.337 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.279 -1.456 11.379 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.267 0.177 12.461 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.680 1.213 12.493 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.546 -1.409 13.313 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.075 -1.058 14.199 1.00 0.00 H new ATOM 60 N GLN A 5 -4.557 1.322 9.680 1.00 0.00 N ATOM 61 CA GLN A 5 -5.564 2.213 9.036 1.00 0.00 C ATOM 62 C GLN A 5 -5.863 1.708 7.623 1.00 0.00 C ATOM 63 O GLN A 5 -6.790 2.154 6.976 1.00 0.00 O ATOM 64 CB GLN A 5 -5.009 3.638 8.963 1.00 0.00 C ATOM 65 CG GLN A 5 -5.687 4.506 10.025 1.00 0.00 C ATOM 66 CD GLN A 5 -4.619 5.208 10.867 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.507 5.589 10.301 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 -4.800 5.412 12.051 1.00 0.00 N flip ATOM 0 H GLN A 5 -3.589 1.491 9.406 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.482 2.210 9.624 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.931 3.628 9.121 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.182 4.057 7.972 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.333 5.244 9.549 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.322 3.890 10.663 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.670 5.114 12.493 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.082 5.881 12.603 1.00 0.00 H new ATOM 77 N CYS A 6 -5.086 0.778 7.138 1.00 0.00 N ATOM 78 CA CYS A 6 -5.325 0.240 5.769 1.00 0.00 C ATOM 79 C CYS A 6 -5.814 -1.207 5.868 1.00 0.00 C ATOM 80 O CYS A 6 -5.924 -1.904 4.880 1.00 0.00 O ATOM 81 CB CYS A 6 -4.024 0.284 4.968 1.00 0.00 C ATOM 82 SG CYS A 6 -3.784 1.943 4.286 1.00 0.00 S ATOM 0 H CYS A 6 -4.294 0.367 7.632 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.080 0.846 5.268 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.183 0.018 5.608 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.056 -0.450 4.163 1.00 0.00 H new ATOM 87 N CYS A 7 -6.103 -1.666 7.055 1.00 0.00 N ATOM 88 CA CYS A 7 -6.581 -3.067 7.217 1.00 0.00 C ATOM 89 C CYS A 7 -8.085 -3.064 7.499 1.00 0.00 C ATOM 90 O CYS A 7 -8.825 -3.880 6.984 1.00 0.00 O ATOM 91 CB CYS A 7 -5.844 -3.723 8.387 1.00 0.00 C ATOM 92 SG CYS A 7 -6.616 -5.313 8.779 1.00 0.00 S ATOM 0 H CYS A 7 -6.028 -1.130 7.920 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.385 -3.627 6.303 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.795 -3.870 8.132 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.871 -3.070 9.259 1.00 0.00 H new ATOM 97 N THR A 8 -8.544 -2.154 8.313 1.00 0.00 N ATOM 98 CA THR A 8 -9.998 -2.102 8.629 1.00 0.00 C ATOM 99 C THR A 8 -10.682 -1.077 7.722 1.00 0.00 C ATOM 100 O THR A 8 -11.591 -1.397 6.983 1.00 0.00 O ATOM 101 CB THR A 8 -10.186 -1.699 10.093 1.00 0.00 C ATOM 102 OG1 THR A 8 -9.590 -0.427 10.310 1.00 0.00 O ATOM 103 CG2 THR A 8 -9.519 -2.737 10.997 1.00 0.00 C ATOM 0 H THR A 8 -7.974 -1.444 8.773 1.00 0.00 H new ATOM 0 HA THR A 8 -10.442 -3.083 8.463 1.00 0.00 H new ATOM 0 HB THR A 8 -11.250 -1.648 10.325 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.710 -0.165 11.247 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.653 -2.450 12.040 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.974 -3.713 10.828 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.455 -2.788 10.768 1.00 0.00 H new ATOM 111 N SER A 9 -10.252 0.154 7.772 1.00 0.00 N ATOM 112 CA SER A 9 -10.877 1.198 6.913 1.00 0.00 C ATOM 113 C SER A 9 -10.275 1.132 5.508 1.00 0.00 C ATOM 114 O SER A 9 -9.086 0.947 5.341 1.00 0.00 O ATOM 115 CB SER A 9 -10.614 2.579 7.515 1.00 0.00 C ATOM 116 OG SER A 9 -9.405 2.542 8.262 1.00 0.00 O ATOM 0 H SER A 9 -9.494 0.482 8.371 1.00 0.00 H new ATOM 0 HA SER A 9 -11.952 1.025 6.856 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.544 3.326 6.724 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.444 2.872 8.158 1.00 0.00 H new ATOM 0 HG SER A 9 -8.646 2.435 7.651 1.00 0.00 H new ATOM 122 N ILE A 10 -11.086 1.282 4.498 1.00 0.00 N ATOM 123 CA ILE A 10 -10.559 1.229 3.104 1.00 0.00 C ATOM 124 C ILE A 10 -9.730 2.483 2.826 1.00 0.00 C ATOM 125 O ILE A 10 -10.240 3.489 2.377 1.00 0.00 O ATOM 126 CB ILE A 10 -11.727 1.162 2.119 1.00 0.00 C ATOM 127 CG1 ILE A 10 -12.557 -0.092 2.398 1.00 0.00 C ATOM 128 CG2 ILE A 10 -11.188 1.107 0.688 1.00 0.00 C ATOM 129 CD1 ILE A 10 -11.733 -1.335 2.060 1.00 0.00 C ATOM 0 H ILE A 10 -12.091 1.439 4.577 1.00 0.00 H new ATOM 0 HA ILE A 10 -9.933 0.345 2.985 1.00 0.00 H new ATOM 0 HB ILE A 10 -12.352 2.047 2.238 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -12.858 -0.116 3.445 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -13.471 -0.076 1.804 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -12.021 1.059 -0.013 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -10.596 2.000 0.488 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -10.562 0.222 0.569 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -12.324 -2.229 2.259 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -11.454 -1.311 1.007 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -10.832 -1.352 2.673 1.00 0.00 H new ATOM 141 N CYS A 11 -8.453 2.432 3.092 1.00 0.00 N ATOM 142 CA CYS A 11 -7.595 3.624 2.842 1.00 0.00 C ATOM 143 C CYS A 11 -7.268 3.713 1.350 1.00 0.00 C ATOM 144 O CYS A 11 -8.042 3.299 0.510 1.00 0.00 O ATOM 145 CB CYS A 11 -6.300 3.495 3.646 1.00 0.00 C ATOM 146 SG CYS A 11 -5.292 2.158 2.959 1.00 0.00 S ATOM 0 H CYS A 11 -7.968 1.618 3.471 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.124 4.526 3.150 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.747 4.434 3.617 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.528 3.292 4.692 1.00 0.00 H new ATOM 151 N SER A 12 -6.127 4.251 1.013 1.00 0.00 N ATOM 152 CA SER A 12 -5.757 4.367 -0.427 1.00 0.00 C ATOM 153 C SER A 12 -4.235 4.447 -0.559 1.00 0.00 C ATOM 154 O SER A 12 -3.505 4.167 0.371 1.00 0.00 O ATOM 155 CB SER A 12 -6.388 5.631 -1.013 1.00 0.00 C ATOM 156 OG SER A 12 -7.059 6.342 0.018 1.00 0.00 O ATOM 0 H SER A 12 -5.437 4.614 1.670 1.00 0.00 H new ATOM 0 HA SER A 12 -6.121 3.494 -0.968 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.620 6.260 -1.463 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.089 5.368 -1.805 1.00 0.00 H new ATOM 0 HG SER A 12 -7.463 7.154 -0.354 1.00 0.00 H new ATOM 162 N LEU A 13 -3.751 4.829 -1.709 1.00 0.00 N ATOM 163 CA LEU A 13 -2.276 4.927 -1.902 1.00 0.00 C ATOM 164 C LEU A 13 -1.767 6.235 -1.292 1.00 0.00 C ATOM 165 O LEU A 13 -0.595 6.547 -1.362 1.00 0.00 O ATOM 166 CB LEU A 13 -1.956 4.903 -3.397 1.00 0.00 C ATOM 167 CG LEU A 13 -1.288 3.574 -3.753 1.00 0.00 C ATOM 168 CD1 LEU A 13 -2.146 2.828 -4.773 1.00 0.00 C ATOM 169 CD2 LEU A 13 0.096 3.844 -4.348 1.00 0.00 C ATOM 0 H LEU A 13 -4.313 5.077 -2.523 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.788 4.084 -1.412 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.870 5.030 -3.978 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.298 5.733 -3.652 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.185 2.966 -2.854 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.669 1.881 -5.026 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.131 2.636 -4.349 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.250 3.434 -5.673 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.574 2.898 -4.602 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.007 4.452 -5.247 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.708 4.375 -3.619 1.00 0.00 H new ATOM 181 N TYR A 14 -2.637 7.004 -0.696 1.00 0.00 N ATOM 182 CA TYR A 14 -2.199 8.289 -0.083 1.00 0.00 C ATOM 183 C TYR A 14 -1.092 8.012 0.938 1.00 0.00 C ATOM 184 O TYR A 14 0.017 8.490 0.812 1.00 0.00 O ATOM 185 CB TYR A 14 -3.387 8.949 0.618 1.00 0.00 C ATOM 186 CG TYR A 14 -2.937 10.233 1.272 1.00 0.00 C ATOM 187 CD1 TYR A 14 -2.640 11.352 0.485 1.00 0.00 C ATOM 188 CD2 TYR A 14 -2.813 10.303 2.664 1.00 0.00 C ATOM 189 CE1 TYR A 14 -2.220 12.541 1.092 1.00 0.00 C ATOM 190 CE2 TYR A 14 -2.393 11.494 3.271 1.00 0.00 C ATOM 191 CZ TYR A 14 -2.098 12.612 2.484 1.00 0.00 C ATOM 192 OH TYR A 14 -1.683 13.786 3.081 1.00 0.00 O ATOM 0 H TYR A 14 -3.632 6.798 -0.607 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.821 8.954 -0.859 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.180 9.154 -0.102 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.802 8.274 1.366 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.735 11.298 -0.589 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.041 9.439 3.271 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.990 13.404 0.485 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.297 11.549 4.345 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.653 13.666 4.053 1.00 0.00 H new ATOM 202 N GLN A 15 -1.388 7.242 1.948 1.00 0.00 N ATOM 203 CA GLN A 15 -0.358 6.931 2.981 1.00 0.00 C ATOM 204 C GLN A 15 0.612 5.882 2.435 1.00 0.00 C ATOM 205 O GLN A 15 1.670 5.654 2.986 1.00 0.00 O ATOM 206 CB GLN A 15 -1.045 6.378 4.229 1.00 0.00 C ATOM 207 CG GLN A 15 -0.418 6.999 5.478 1.00 0.00 C ATOM 208 CD GLN A 15 -1.519 7.351 6.481 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.274 8.280 6.270 1.00 0.00 O ATOM 210 NE2 GLN A 15 -1.647 6.643 7.568 1.00 0.00 N ATOM 0 H GLN A 15 -2.300 6.813 2.104 1.00 0.00 H new ATOM 0 HA GLN A 15 0.190 7.839 3.233 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.112 6.599 4.197 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.945 5.293 4.261 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.289 6.302 5.928 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.144 7.894 5.209 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.014 5.863 7.746 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.380 6.869 8.240 1.00 0.00 H new ATOM 219 N LEU A 16 0.260 5.237 1.358 1.00 0.00 N ATOM 220 CA LEU A 16 1.153 4.201 0.778 1.00 0.00 C ATOM 221 C LEU A 16 2.311 4.878 0.043 1.00 0.00 C ATOM 222 O LEU A 16 3.377 4.317 -0.108 1.00 0.00 O ATOM 223 CB LEU A 16 0.346 3.351 -0.206 1.00 0.00 C ATOM 224 CG LEU A 16 0.944 1.953 -0.298 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.387 1.087 0.835 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.569 1.336 -1.645 1.00 0.00 C ATOM 0 H LEU A 16 -0.614 5.385 0.853 1.00 0.00 H new ATOM 0 HA LEU A 16 1.554 3.569 1.570 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.693 3.291 0.119 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.345 3.821 -1.190 1.00 0.00 H new ATOM 0 HG LEU A 16 2.029 2.009 -0.210 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.814 0.086 0.771 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.648 1.532 1.795 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.698 1.026 0.746 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.994 0.335 -1.718 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.516 1.276 -1.728 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.961 1.956 -2.451 1.00 0.00 H new ATOM 238 N GLU A 17 2.105 6.081 -0.422 1.00 0.00 N ATOM 239 CA GLU A 17 3.188 6.794 -1.156 1.00 0.00 C ATOM 240 C GLU A 17 4.030 7.620 -0.180 1.00 0.00 C ATOM 241 O GLU A 17 4.998 8.247 -0.562 1.00 0.00 O ATOM 242 CB GLU A 17 2.566 7.723 -2.197 1.00 0.00 C ATOM 243 CG GLU A 17 2.036 6.890 -3.364 1.00 0.00 C ATOM 244 CD GLU A 17 2.756 7.299 -4.651 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.812 7.899 -4.550 1.00 0.00 O ATOM 246 OE2 GLU A 17 2.237 7.004 -5.715 1.00 0.00 O ATOM 0 H GLU A 17 1.233 6.600 -0.325 1.00 0.00 H new ATOM 0 HA GLU A 17 3.828 6.061 -1.647 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.756 8.300 -1.749 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.308 8.438 -2.553 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.193 5.829 -3.168 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.962 7.039 -3.473 1.00 0.00 H new ATOM 253 N ASN A 18 3.676 7.628 1.076 1.00 0.00 N ATOM 254 CA ASN A 18 4.466 8.418 2.063 1.00 0.00 C ATOM 255 C ASN A 18 5.468 7.497 2.752 1.00 0.00 C ATOM 256 O ASN A 18 6.471 7.932 3.282 1.00 0.00 O ATOM 257 CB ASN A 18 3.526 9.027 3.103 1.00 0.00 C ATOM 258 CG ASN A 18 3.906 10.492 3.337 1.00 0.00 C ATOM 259 OD1 ASN A 18 4.407 10.841 4.388 1.00 0.00 O ATOM 260 ND2 ASN A 18 3.688 11.369 2.397 1.00 0.00 N ATOM 0 H ASN A 18 2.877 7.124 1.461 1.00 0.00 H new ATOM 0 HA ASN A 18 4.998 9.220 1.551 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.493 8.958 2.761 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.590 8.470 4.038 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.938 12.347 2.544 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.268 11.077 1.515 1.00 0.00 H new ATOM 267 N TYR A 19 5.197 6.225 2.751 1.00 0.00 N ATOM 268 CA TYR A 19 6.121 5.263 3.406 1.00 0.00 C ATOM 269 C TYR A 19 7.316 4.991 2.490 1.00 0.00 C ATOM 270 O TYR A 19 8.446 4.915 2.935 1.00 0.00 O ATOM 271 CB TYR A 19 5.365 3.965 3.680 1.00 0.00 C ATOM 272 CG TYR A 19 4.592 4.103 4.969 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.271 4.172 6.192 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.195 4.172 4.940 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.553 4.311 7.385 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.475 4.308 6.133 1.00 0.00 C ATOM 277 CZ TYR A 19 3.154 4.380 7.356 1.00 0.00 C ATOM 278 OH TYR A 19 2.445 4.518 8.532 1.00 0.00 O ATOM 0 H TYR A 19 4.371 5.808 2.322 1.00 0.00 H new ATOM 0 HA TYR A 19 6.488 5.678 4.345 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.686 3.745 2.856 1.00 0.00 H new ATOM 0 HB3 TYR A 19 6.063 3.131 3.748 1.00 0.00 H new ATOM 0 HD1 TYR A 19 6.349 4.118 6.214 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.672 4.120 3.997 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.077 4.365 8.328 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.396 4.357 6.110 1.00 0.00 H new ATOM 0 HH TYR A 19 1.486 4.551 8.334 1.00 0.00 H new ATOM 288 N CYS A 20 7.081 4.847 1.215 1.00 0.00 N ATOM 289 CA CYS A 20 8.208 4.585 0.274 1.00 0.00 C ATOM 290 C CYS A 20 9.094 5.833 0.193 1.00 0.00 C ATOM 291 O CYS A 20 8.645 6.901 -0.175 1.00 0.00 O ATOM 292 CB CYS A 20 7.645 4.259 -1.115 1.00 0.00 C ATOM 293 SG CYS A 20 8.978 4.299 -2.342 1.00 0.00 S ATOM 0 H CYS A 20 6.158 4.899 0.784 1.00 0.00 H new ATOM 0 HA CYS A 20 8.799 3.741 0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.176 3.275 -1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.871 4.978 -1.382 1.00 0.00 H new ATOM 298 N ASN A 21 10.347 5.706 0.532 1.00 0.00 N ATOM 299 CA ASN A 21 11.257 6.884 0.472 1.00 0.00 C ATOM 300 C ASN A 21 11.540 7.238 -0.990 1.00 0.00 C ATOM 301 O ASN A 21 11.760 8.407 -1.263 1.00 0.00 O ATOM 302 CB ASN A 21 12.571 6.551 1.184 1.00 0.00 C ATOM 303 CG ASN A 21 13.407 5.608 0.314 1.00 0.00 C ATOM 304 OD1 ASN A 21 12.874 4.892 -0.511 1.00 0.00 O ATOM 305 ND2 ASN A 21 14.703 5.580 0.463 1.00 0.00 N ATOM 0 H ASN A 21 10.780 4.838 0.848 1.00 0.00 H new ATOM 0 HA ASN A 21 10.784 7.734 0.964 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.129 7.466 1.385 1.00 0.00 H new ATOM 0 HB3 ASN A 21 12.365 6.085 2.148 1.00 0.00 H new ATOM 0 HD21 ASN A 21 15.269 4.957 -0.113 1.00 0.00 H new ATOM 0 HD22 ASN A 21 15.150 6.181 1.155 1.00 0.00 H new ATOM 377 N HIS B 5 -8.426 -4.198 0.393 1.00 0.00 N ATOM 378 CA HIS B 5 -8.322 -4.347 1.870 1.00 0.00 C ATOM 379 C HIS B 5 -6.958 -4.938 2.231 1.00 0.00 C ATOM 380 O HIS B 5 -6.825 -6.123 2.466 1.00 0.00 O ATOM 381 CB HIS B 5 -9.435 -5.277 2.356 1.00 0.00 C ATOM 382 CG HIS B 5 -9.328 -6.598 1.646 1.00 0.00 C ATOM 383 ND1 HIS B 5 -9.245 -6.918 0.313 1.00 0.00 N flip ATOM 384 CD2 HIS B 5 -9.294 -7.803 2.328 1.00 0.00 C flip ATOM 385 CE1 HIS B 5 -9.160 -8.300 0.170 1.00 0.00 C flip ATOM 386 NE2 HIS B 5 -9.194 -8.784 1.415 1.00 0.00 N flip ATOM 0 HA HIS B 5 -8.425 -3.373 2.348 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -9.357 -5.423 3.433 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -10.409 -4.827 2.165 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -9.246 -6.246 -0.454 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -9.340 -7.931 3.399 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -9.083 -8.861 -0.750 1.00 0.00 H new ATOM 394 N LEU B 6 -5.942 -4.119 2.274 1.00 0.00 N ATOM 395 CA LEU B 6 -4.585 -4.627 2.619 1.00 0.00 C ATOM 396 C LEU B 6 -4.486 -4.835 4.132 1.00 0.00 C ATOM 397 O LEU B 6 -4.873 -3.989 4.911 1.00 0.00 O ATOM 398 CB LEU B 6 -3.535 -3.605 2.177 1.00 0.00 C ATOM 399 CG LEU B 6 -3.839 -3.146 0.750 1.00 0.00 C ATOM 400 CD1 LEU B 6 -2.882 -2.018 0.361 1.00 0.00 C ATOM 401 CD2 LEU B 6 -3.660 -4.323 -0.210 1.00 0.00 C ATOM 0 H LEU B 6 -5.994 -3.118 2.085 1.00 0.00 H new ATOM 0 HA LEU B 6 -4.411 -5.575 2.110 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.537 -2.750 2.853 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -2.540 -4.047 2.224 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.866 -2.784 0.694 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -3.099 -1.691 -0.656 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.010 -1.180 1.046 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -1.854 -2.378 0.415 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -3.876 -3.998 -1.228 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -2.633 -4.685 -0.155 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -4.343 -5.126 0.067 1.00 0.00 H new ATOM 413 N CYS B 7 -3.972 -5.959 4.556 1.00 0.00 N ATOM 414 CA CYS B 7 -3.852 -6.216 6.018 1.00 0.00 C ATOM 415 C CYS B 7 -2.744 -7.241 6.271 1.00 0.00 C ATOM 416 O CYS B 7 -2.878 -8.123 7.096 1.00 0.00 O ATOM 417 CB CYS B 7 -5.180 -6.759 6.548 1.00 0.00 C ATOM 418 SG CYS B 7 -5.189 -6.678 8.355 1.00 0.00 S ATOM 0 H CYS B 7 -3.631 -6.708 3.953 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.607 -5.286 6.531 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -6.009 -6.179 6.144 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.321 -7.789 6.219 1.00 0.00 H new ATOM 423 N GLY B 8 -1.650 -7.132 5.570 1.00 0.00 N ATOM 424 CA GLY B 8 -0.532 -8.099 5.772 1.00 0.00 C ATOM 425 C GLY B 8 0.244 -8.264 4.465 1.00 0.00 C ATOM 426 O GLY B 8 0.713 -7.306 3.885 1.00 0.00 O ATOM 0 H GLY B 8 -1.480 -6.415 4.865 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.133 -7.743 6.559 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -0.925 -9.062 6.098 1.00 0.00 H new ATOM 430 N SER B 9 0.382 -9.475 3.995 1.00 0.00 N ATOM 431 CA SER B 9 1.128 -9.700 2.724 1.00 0.00 C ATOM 432 C SER B 9 0.485 -8.881 1.604 1.00 0.00 C ATOM 433 O SER B 9 1.080 -8.652 0.570 1.00 0.00 O ATOM 434 CB SER B 9 1.079 -11.185 2.361 1.00 0.00 C ATOM 435 OG SER B 9 -0.141 -11.742 2.833 1.00 0.00 O ATOM 0 H SER B 9 0.011 -10.317 4.436 1.00 0.00 H new ATOM 0 HA SER B 9 2.165 -9.390 2.852 1.00 0.00 H new ATOM 0 HB2 SER B 9 1.156 -11.310 1.281 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.927 -11.708 2.804 1.00 0.00 H new ATOM 0 HG SER B 9 -0.178 -12.693 2.601 1.00 0.00 H new ATOM 441 N GLU B 10 -0.722 -8.429 1.804 1.00 0.00 N ATOM 442 CA GLU B 10 -1.394 -7.615 0.744 1.00 0.00 C ATOM 443 C GLU B 10 -0.891 -6.173 0.825 1.00 0.00 C ATOM 444 O GLU B 10 -0.702 -5.516 -0.179 1.00 0.00 O ATOM 445 CB GLU B 10 -2.928 -7.628 0.905 1.00 0.00 C ATOM 446 CG GLU B 10 -3.358 -8.483 2.101 1.00 0.00 C ATOM 447 CD GLU B 10 -2.928 -9.935 1.875 1.00 0.00 C ATOM 448 OE1 GLU B 10 -2.253 -10.185 0.891 1.00 0.00 O ATOM 449 OE2 GLU B 10 -3.283 -10.771 2.690 1.00 0.00 O ATOM 0 H GLU B 10 -1.272 -8.585 2.649 1.00 0.00 H new ATOM 0 HA GLU B 10 -1.152 -8.052 -0.225 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -3.290 -6.608 1.036 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -3.387 -8.015 -0.005 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -2.908 -8.098 3.016 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -4.439 -8.429 2.230 1.00 0.00 H new ATOM 456 N LEU B 11 -0.672 -5.676 2.011 1.00 0.00 N ATOM 457 CA LEU B 11 -0.180 -4.277 2.152 1.00 0.00 C ATOM 458 C LEU B 11 1.226 -4.173 1.558 1.00 0.00 C ATOM 459 O LEU B 11 1.581 -3.187 0.941 1.00 0.00 O ATOM 460 CB LEU B 11 -0.143 -3.898 3.630 1.00 0.00 C ATOM 461 CG LEU B 11 -0.762 -2.512 3.820 1.00 0.00 C ATOM 462 CD1 LEU B 11 -0.590 -2.073 5.275 1.00 0.00 C ATOM 463 CD2 LEU B 11 -0.062 -1.511 2.899 1.00 0.00 C ATOM 0 H LEU B 11 -0.812 -6.178 2.888 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.848 -3.598 1.623 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.689 -4.635 4.219 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.886 -3.901 3.991 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.823 -2.551 3.575 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.031 -1.085 5.412 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.088 -2.787 5.932 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.471 -2.034 5.520 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.502 -0.523 3.034 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.999 -1.472 3.144 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.183 -1.824 1.862 1.00 0.00 H new ATOM 475 N VAL B 12 2.029 -5.188 1.734 1.00 0.00 N ATOM 476 CA VAL B 12 3.410 -5.156 1.175 1.00 0.00 C ATOM 477 C VAL B 12 3.340 -5.226 -0.355 1.00 0.00 C ATOM 478 O VAL B 12 4.250 -4.811 -1.046 1.00 0.00 O ATOM 479 CB VAL B 12 4.215 -6.340 1.761 1.00 0.00 C ATOM 480 CG1 VAL B 12 4.680 -7.308 0.664 1.00 0.00 C ATOM 481 CG2 VAL B 12 5.445 -5.793 2.481 1.00 0.00 C ATOM 0 H VAL B 12 1.787 -6.039 2.242 1.00 0.00 H new ATOM 0 HA VAL B 12 3.914 -4.228 1.447 1.00 0.00 H new ATOM 0 HB VAL B 12 3.566 -6.884 2.447 1.00 0.00 H new ATOM 0 HG11 VAL B 12 5.242 -8.126 1.115 1.00 0.00 H new ATOM 0 HG12 VAL B 12 3.812 -7.709 0.141 1.00 0.00 H new ATOM 0 HG13 VAL B 12 5.317 -6.777 -0.044 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.020 -6.620 2.898 1.00 0.00 H new ATOM 0 HG22 VAL B 12 6.064 -5.240 1.775 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.130 -5.128 3.285 1.00 0.00 H new ATOM 491 N GLU B 13 2.272 -5.749 -0.887 1.00 0.00 N ATOM 492 CA GLU B 13 2.154 -5.845 -2.366 1.00 0.00 C ATOM 493 C GLU B 13 1.881 -4.454 -2.947 1.00 0.00 C ATOM 494 O GLU B 13 2.409 -4.089 -3.979 1.00 0.00 O ATOM 495 CB GLU B 13 1.004 -6.789 -2.726 1.00 0.00 C ATOM 496 CG GLU B 13 1.350 -8.209 -2.275 1.00 0.00 C ATOM 497 CD GLU B 13 1.278 -9.157 -3.473 1.00 0.00 C ATOM 498 OE1 GLU B 13 0.176 -9.472 -3.889 1.00 0.00 O ATOM 499 OE2 GLU B 13 2.328 -9.552 -3.956 1.00 0.00 O ATOM 0 H GLU B 13 1.477 -6.113 -0.362 1.00 0.00 H new ATOM 0 HA GLU B 13 3.083 -6.234 -2.782 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.083 -6.458 -2.246 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.827 -6.770 -3.801 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.349 -8.230 -1.840 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.658 -8.534 -1.498 1.00 0.00 H new ATOM 506 N ALA B 14 1.064 -3.676 -2.290 1.00 0.00 N ATOM 507 CA ALA B 14 0.761 -2.309 -2.801 1.00 0.00 C ATOM 508 C ALA B 14 2.026 -1.456 -2.748 1.00 0.00 C ATOM 509 O ALA B 14 2.390 -0.803 -3.706 1.00 0.00 O ATOM 510 CB ALA B 14 -0.311 -1.663 -1.923 1.00 0.00 C ATOM 0 H ALA B 14 0.593 -3.928 -1.421 1.00 0.00 H new ATOM 0 HA ALA B 14 0.404 -2.378 -3.829 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -0.533 -0.663 -2.296 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -1.216 -2.269 -1.949 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.051 -1.595 -0.897 1.00 0.00 H new ATOM 516 N LEU B 15 2.692 -1.449 -1.628 1.00 0.00 N ATOM 517 CA LEU B 15 3.931 -0.636 -1.495 1.00 0.00 C ATOM 518 C LEU B 15 5.009 -1.196 -2.421 1.00 0.00 C ATOM 519 O LEU B 15 5.870 -0.478 -2.890 1.00 0.00 O ATOM 520 CB LEU B 15 4.401 -0.680 -0.042 1.00 0.00 C ATOM 521 CG LEU B 15 3.464 0.182 0.802 1.00 0.00 C ATOM 522 CD1 LEU B 15 3.350 -0.401 2.208 1.00 0.00 C ATOM 523 CD2 LEU B 15 4.017 1.605 0.884 1.00 0.00 C ATOM 0 H LEU B 15 2.429 -1.975 -0.794 1.00 0.00 H new ATOM 0 HA LEU B 15 3.733 0.398 -1.776 1.00 0.00 H new ATOM 0 HB2 LEU B 15 4.402 -1.707 0.324 1.00 0.00 H new ATOM 0 HB3 LEU B 15 5.424 -0.313 0.035 1.00 0.00 H new ATOM 0 HG LEU B 15 2.477 0.199 0.339 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.681 0.218 2.805 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.953 -1.414 2.151 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.335 -0.423 2.674 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.349 2.221 1.486 1.00 0.00 H new ATOM 0 HD22 LEU B 15 5.005 1.585 1.344 1.00 0.00 H new ATOM 0 HD23 LEU B 15 4.092 2.025 -0.119 1.00 0.00 H new ATOM 535 N GLU B 16 4.963 -2.469 -2.707 1.00 0.00 N ATOM 536 CA GLU B 16 5.978 -3.056 -3.622 1.00 0.00 C ATOM 537 C GLU B 16 5.897 -2.329 -4.964 1.00 0.00 C ATOM 538 O GLU B 16 6.823 -2.338 -5.750 1.00 0.00 O ATOM 539 CB GLU B 16 5.687 -4.544 -3.829 1.00 0.00 C ATOM 540 CG GLU B 16 6.823 -5.180 -4.633 1.00 0.00 C ATOM 541 CD GLU B 16 6.268 -6.323 -5.486 1.00 0.00 C ATOM 542 OE1 GLU B 16 5.358 -6.071 -6.259 1.00 0.00 O ATOM 543 OE2 GLU B 16 6.763 -7.430 -5.350 1.00 0.00 O ATOM 0 H GLU B 16 4.269 -3.124 -2.347 1.00 0.00 H new ATOM 0 HA GLU B 16 6.974 -2.946 -3.194 1.00 0.00 H new ATOM 0 HB2 GLU B 16 5.586 -5.043 -2.865 1.00 0.00 H new ATOM 0 HB3 GLU B 16 4.740 -4.671 -4.354 1.00 0.00 H new ATOM 0 HG2 GLU B 16 7.294 -4.432 -5.271 1.00 0.00 H new ATOM 0 HG3 GLU B 16 7.593 -5.556 -3.959 1.00 0.00 H new ATOM 550 N LEU B 17 4.785 -1.696 -5.226 1.00 0.00 N ATOM 551 CA LEU B 17 4.618 -0.960 -6.509 1.00 0.00 C ATOM 552 C LEU B 17 5.119 0.477 -6.347 1.00 0.00 C ATOM 553 O LEU B 17 6.008 0.913 -7.050 1.00 0.00 O ATOM 554 CB LEU B 17 3.137 -0.939 -6.895 1.00 0.00 C ATOM 555 CG LEU B 17 3.006 -0.901 -8.418 1.00 0.00 C ATOM 556 CD1 LEU B 17 2.147 -2.076 -8.887 1.00 0.00 C ATOM 557 CD2 LEU B 17 2.345 0.414 -8.839 1.00 0.00 C ATOM 0 H LEU B 17 3.980 -1.658 -4.600 1.00 0.00 H new ATOM 0 HA LEU B 17 5.193 -1.459 -7.289 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.635 -1.821 -6.498 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.648 -0.069 -6.456 1.00 0.00 H new ATOM 0 HG LEU B 17 3.995 -0.973 -8.870 1.00 0.00 H new ATOM 0 HD11 LEU B 17 2.054 -2.048 -9.973 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.617 -3.013 -8.587 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.157 -2.006 -8.436 1.00 0.00 H new ATOM 0 HD21 LEU B 17 2.251 0.443 -9.925 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.356 0.485 -8.387 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.957 1.252 -8.506 1.00 0.00 H new ATOM 569 N VAL B 18 4.558 1.220 -5.428 1.00 0.00 N ATOM 570 CA VAL B 18 5.020 2.628 -5.242 1.00 0.00 C ATOM 571 C VAL B 18 6.540 2.643 -5.223 1.00 0.00 C ATOM 572 O VAL B 18 7.178 3.347 -5.982 1.00 0.00 O ATOM 573 CB VAL B 18 4.526 3.207 -3.910 1.00 0.00 C ATOM 574 CG1 VAL B 18 4.321 4.714 -4.064 1.00 0.00 C ATOM 575 CG2 VAL B 18 3.206 2.563 -3.501 1.00 0.00 C ATOM 0 H VAL B 18 3.809 0.918 -4.805 1.00 0.00 H new ATOM 0 HA VAL B 18 4.622 3.229 -6.060 1.00 0.00 H new ATOM 0 HB VAL B 18 5.270 3.003 -3.140 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.970 5.132 -3.120 1.00 0.00 H new ATOM 0 HG12 VAL B 18 5.265 5.183 -4.339 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.581 4.903 -4.842 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.872 2.987 -2.554 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.455 2.753 -4.268 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.345 1.488 -3.388 1.00 0.00 H new ATOM 585 N CYS B 19 7.125 1.879 -4.348 1.00 0.00 N ATOM 586 CA CYS B 19 8.604 1.856 -4.265 1.00 0.00 C ATOM 587 C CYS B 19 9.169 0.956 -5.366 1.00 0.00 C ATOM 588 O CYS B 19 9.588 1.422 -6.407 1.00 0.00 O ATOM 589 CB CYS B 19 9.029 1.324 -2.896 1.00 0.00 C ATOM 590 SG CYS B 19 9.999 2.583 -2.031 1.00 0.00 S ATOM 0 H CYS B 19 6.641 1.270 -3.688 1.00 0.00 H new ATOM 0 HA CYS B 19 8.990 2.867 -4.397 1.00 0.00 H new ATOM 0 HB2 CYS B 19 8.150 1.060 -2.308 1.00 0.00 H new ATOM 0 HB3 CYS B 19 9.618 0.414 -3.015 1.00 0.00 H new ATOM 595 N GLY B 20 9.183 -0.331 -5.146 1.00 0.00 N ATOM 596 CA GLY B 20 9.722 -1.259 -6.181 1.00 0.00 C ATOM 597 C GLY B 20 11.114 -0.793 -6.605 1.00 0.00 C ATOM 598 O GLY B 20 11.423 -0.719 -7.779 1.00 0.00 O ATOM 0 H GLY B 20 8.845 -0.780 -4.295 1.00 0.00 H new ATOM 0 HA2 GLY B 20 9.771 -2.274 -5.786 1.00 0.00 H new ATOM 0 HA3 GLY B 20 9.057 -1.285 -7.044 1.00 0.00 H new ATOM 602 N GLU B 21 11.956 -0.479 -5.661 1.00 0.00 N ATOM 603 CA GLU B 21 13.327 -0.018 -6.011 1.00 0.00 C ATOM 604 C GLU B 21 14.142 0.177 -4.730 1.00 0.00 C ATOM 605 O GLU B 21 15.209 -0.382 -4.571 1.00 0.00 O ATOM 606 CB GLU B 21 13.237 1.311 -6.765 1.00 0.00 C ATOM 607 CG GLU B 21 14.644 1.834 -7.054 1.00 0.00 C ATOM 608 CD GLU B 21 15.328 0.919 -8.072 1.00 0.00 C ATOM 609 OE1 GLU B 21 14.665 0.027 -8.578 1.00 0.00 O ATOM 610 OE2 GLU B 21 16.503 1.125 -8.330 1.00 0.00 O ATOM 0 H GLU B 21 11.754 -0.522 -4.662 1.00 0.00 H new ATOM 0 HA GLU B 21 13.813 -0.763 -6.641 1.00 0.00 H new ATOM 0 HB2 GLU B 21 12.690 1.175 -7.698 1.00 0.00 H new ATOM 0 HB3 GLU B 21 12.682 2.039 -6.174 1.00 0.00 H new ATOM 0 HG2 GLU B 21 14.593 2.852 -7.440 1.00 0.00 H new ATOM 0 HG3 GLU B 21 15.226 1.871 -6.133 1.00 0.00 H new ATOM 617 N ARG B 22 13.649 0.967 -3.817 1.00 0.00 N ATOM 618 CA ARG B 22 14.397 1.200 -2.549 1.00 0.00 C ATOM 619 C ARG B 22 13.594 0.647 -1.368 1.00 0.00 C ATOM 620 O ARG B 22 13.742 1.088 -0.247 1.00 0.00 O ATOM 621 CB ARG B 22 14.612 2.702 -2.353 1.00 0.00 C ATOM 622 CG ARG B 22 15.115 3.320 -3.659 1.00 0.00 C ATOM 623 CD ARG B 22 16.634 3.475 -3.598 1.00 0.00 C ATOM 624 NE ARG B 22 17.002 4.908 -3.832 1.00 0.00 N ATOM 625 CZ ARG B 22 16.508 5.579 -4.843 1.00 0.00 C ATOM 626 NH1 ARG B 22 15.835 4.972 -5.783 1.00 0.00 N ATOM 627 NH2 ARG B 22 16.742 6.859 -4.941 1.00 0.00 N ATOM 0 H ARG B 22 12.760 1.462 -3.894 1.00 0.00 H new ATOM 0 HA ARG B 22 15.361 0.694 -2.602 1.00 0.00 H new ATOM 0 HB2 ARG B 22 13.679 3.177 -2.049 1.00 0.00 H new ATOM 0 HB3 ARG B 22 15.333 2.876 -1.554 1.00 0.00 H new ATOM 0 HG2 ARG B 22 14.837 2.689 -4.503 1.00 0.00 H new ATOM 0 HG3 ARG B 22 14.646 4.291 -3.819 1.00 0.00 H new ATOM 0 HD2 ARG B 22 17.004 3.148 -2.627 1.00 0.00 H new ATOM 0 HD3 ARG B 22 17.105 2.841 -4.349 1.00 0.00 H new ATOM 0 HE ARG B 22 17.649 5.370 -3.193 1.00 0.00 H new ATOM 0 HH11 ARG B 22 15.689 3.964 -5.735 1.00 0.00 H new ATOM 0 HH12 ARG B 22 15.456 5.506 -6.565 1.00 0.00 H new ATOM 0 HH21 ARG B 22 17.306 7.330 -4.234 1.00 0.00 H new ATOM 0 HH22 ARG B 22 16.361 7.389 -5.725 1.00 0.00 H new ATOM 641 N GLY B 23 12.746 -0.314 -1.610 1.00 0.00 N ATOM 642 CA GLY B 23 11.938 -0.888 -0.498 1.00 0.00 C ATOM 643 C GLY B 23 11.247 0.242 0.268 1.00 0.00 C ATOM 644 O GLY B 23 11.442 1.406 -0.017 1.00 0.00 O ATOM 0 H GLY B 23 12.578 -0.726 -2.528 1.00 0.00 H new ATOM 0 HA2 GLY B 23 11.195 -1.580 -0.894 1.00 0.00 H new ATOM 0 HA3 GLY B 23 12.579 -1.458 0.174 1.00 0.00 H new ATOM 648 N PHE B 24 10.440 -0.092 1.237 1.00 0.00 N ATOM 649 CA PHE B 24 9.738 0.966 2.019 1.00 0.00 C ATOM 650 C PHE B 24 9.641 0.539 3.485 1.00 0.00 C ATOM 651 O PHE B 24 10.167 -0.483 3.879 1.00 0.00 O ATOM 652 CB PHE B 24 8.330 1.168 1.455 1.00 0.00 C ATOM 653 CG PHE B 24 7.795 -0.148 0.950 1.00 0.00 C ATOM 654 CD1 PHE B 24 8.147 -0.593 -0.327 1.00 0.00 C ATOM 655 CD2 PHE B 24 6.950 -0.920 1.754 1.00 0.00 C ATOM 656 CE1 PHE B 24 7.654 -1.814 -0.805 1.00 0.00 C ATOM 657 CE2 PHE B 24 6.456 -2.141 1.278 1.00 0.00 C ATOM 658 CZ PHE B 24 6.809 -2.588 -0.003 1.00 0.00 C ATOM 0 H PHE B 24 10.236 -1.050 1.521 1.00 0.00 H new ATOM 0 HA PHE B 24 10.297 1.899 1.948 1.00 0.00 H new ATOM 0 HB2 PHE B 24 7.672 1.568 2.227 1.00 0.00 H new ATOM 0 HB3 PHE B 24 8.353 1.898 0.646 1.00 0.00 H new ATOM 0 HD1 PHE B 24 8.800 0.005 -0.946 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.679 -0.575 2.741 1.00 0.00 H new ATOM 0 HE1 PHE B 24 7.926 -2.157 -1.792 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.803 -2.738 1.898 1.00 0.00 H new ATOM 0 HZ PHE B 24 6.429 -3.530 -0.370 1.00 0.00 H new ATOM 668 N PHE B 25 8.975 1.314 4.294 1.00 0.00 N ATOM 669 CA PHE B 25 8.846 0.954 5.734 1.00 0.00 C ATOM 670 C PHE B 25 8.504 -0.532 5.865 1.00 0.00 C ATOM 671 O PHE B 25 9.164 -1.271 6.567 1.00 0.00 O ATOM 672 CB PHE B 25 7.734 1.790 6.369 1.00 0.00 C ATOM 673 CG PHE B 25 8.343 2.941 7.132 1.00 0.00 C ATOM 674 CD1 PHE B 25 8.891 4.029 6.440 1.00 0.00 C ATOM 675 CD2 PHE B 25 8.362 2.922 8.531 1.00 0.00 C ATOM 676 CE1 PHE B 25 9.457 5.096 7.147 1.00 0.00 C ATOM 677 CE2 PHE B 25 8.927 3.988 9.239 1.00 0.00 C ATOM 678 CZ PHE B 25 9.474 5.075 8.546 1.00 0.00 C ATOM 0 H PHE B 25 8.514 2.182 4.021 1.00 0.00 H new ATOM 0 HA PHE B 25 9.789 1.153 6.242 1.00 0.00 H new ATOM 0 HB2 PHE B 25 7.062 2.166 5.598 1.00 0.00 H new ATOM 0 HB3 PHE B 25 7.137 1.171 7.039 1.00 0.00 H new ATOM 0 HD1 PHE B 25 8.877 4.044 5.360 1.00 0.00 H new ATOM 0 HD2 PHE B 25 7.940 2.083 9.065 1.00 0.00 H new ATOM 0 HE1 PHE B 25 9.880 5.934 6.614 1.00 0.00 H new ATOM 0 HE2 PHE B 25 8.941 3.973 10.319 1.00 0.00 H new ATOM 0 HZ PHE B 25 9.910 5.899 9.092 1.00 0.00 H new ATOM 688 N TYR B 26 7.476 -0.974 5.194 1.00 0.00 N ATOM 689 CA TYR B 26 7.091 -2.412 5.281 1.00 0.00 C ATOM 690 C TYR B 26 8.058 -3.247 4.439 1.00 0.00 C ATOM 691 O TYR B 26 7.808 -3.523 3.281 1.00 0.00 O ATOM 692 CB TYR B 26 5.666 -2.587 4.756 1.00 0.00 C ATOM 693 CG TYR B 26 4.937 -3.610 5.594 1.00 0.00 C ATOM 694 CD1 TYR B 26 5.059 -3.592 6.987 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.137 -4.578 4.973 1.00 0.00 C ATOM 696 CE1 TYR B 26 4.382 -4.544 7.762 1.00 0.00 C ATOM 697 CE2 TYR B 26 3.461 -5.528 5.747 1.00 0.00 C ATOM 698 CZ TYR B 26 3.583 -5.511 7.141 1.00 0.00 C ATOM 699 OH TYR B 26 2.916 -6.448 7.904 1.00 0.00 O ATOM 0 H TYR B 26 6.886 -0.402 4.589 1.00 0.00 H new ATOM 0 HA TYR B 26 7.137 -2.743 6.318 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.137 -1.634 4.787 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.689 -2.906 3.714 1.00 0.00 H new ATOM 0 HD1 TYR B 26 5.675 -2.845 7.466 1.00 0.00 H new ATOM 0 HD2 TYR B 26 4.042 -4.591 3.897 1.00 0.00 H new ATOM 0 HE1 TYR B 26 4.477 -4.531 8.838 1.00 0.00 H new ATOM 0 HE2 TYR B 26 2.845 -6.275 5.268 1.00 0.00 H new ATOM 0 HH TYR B 26 2.406 -7.044 7.317 1.00 0.00 H new