USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 312 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 ALA N :NH3+ -114:sc= 0.0973 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -92:sc= 0.0347 USER MOD Single : A 7 SER OG : rot -90:sc= 0.551 USER MOD Single : A 9 SER OG : rot 30:sc= 0.0207 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 THR OG1 : rot 31:sc= 0.254 USER MOD Single : A 16 ASN : amide:sc= -4.62! C(o=-4.6!,f=-14!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HD1:sc= -1.38 K(o=-1.4,f=-0.017) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -2.39! K(o=-2.4!,f=-0.36) USER MOD Single : A 37 LYS NZ :NH3+ 171:sc=-0.00323 (180deg=-0.0791) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.972 7.767 -14.793 1.00 0.00 N ATOM 2 CA ALA A 1 -5.292 6.751 -13.964 1.00 0.00 C ATOM 3 C ALA A 1 -6.318 5.897 -13.243 1.00 0.00 C ATOM 4 O ALA A 1 -7.456 6.324 -13.050 1.00 0.00 O ATOM 5 CB ALA A 1 -4.357 7.412 -12.963 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.788 7.574 -15.798 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.996 7.732 -14.615 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.611 8.712 -14.550 1.00 0.00 H new ATOM 0 HA ALA A 1 -4.697 6.113 -14.617 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.866 6.646 -12.363 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.604 7.992 -13.497 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.929 8.072 -12.311 1.00 0.00 H new ATOM 13 N THR A 2 -5.921 4.691 -12.858 1.00 0.00 N ATOM 14 CA THR A 2 -6.811 3.776 -12.162 1.00 0.00 C ATOM 15 C THR A 2 -7.379 4.408 -10.896 1.00 0.00 C ATOM 16 O THR A 2 -8.587 4.383 -10.669 1.00 0.00 O ATOM 17 CB THR A 2 -6.084 2.469 -11.808 1.00 0.00 C ATOM 18 OG1 THR A 2 -4.703 2.740 -11.524 1.00 0.00 O ATOM 19 CG2 THR A 2 -6.191 1.470 -12.949 1.00 0.00 C ATOM 0 H THR A 2 -4.983 4.324 -13.018 1.00 0.00 H new ATOM 0 HA THR A 2 -7.637 3.552 -12.837 1.00 0.00 H new ATOM 0 HB THR A 2 -6.556 2.038 -10.925 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.175 2.643 -12.344 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.670 0.552 -12.679 1.00 0.00 H new ATOM 0 HG22 THR A 2 -7.241 1.248 -13.141 1.00 0.00 H new ATOM 0 HG23 THR A 2 -5.739 1.893 -13.846 1.00 0.00 H new ATOM 27 N CYS A 3 -6.510 4.990 -10.085 1.00 0.00 N ATOM 28 CA CYS A 3 -6.945 5.638 -8.859 1.00 0.00 C ATOM 29 C CYS A 3 -6.734 7.144 -8.935 1.00 0.00 C ATOM 30 O CYS A 3 -7.664 7.916 -8.691 1.00 0.00 O ATOM 31 CB CYS A 3 -6.212 5.055 -7.651 1.00 0.00 C ATOM 32 SG CYS A 3 -6.750 3.371 -7.207 1.00 0.00 S ATOM 0 H CYS A 3 -5.505 5.027 -10.252 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.012 5.450 -8.739 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.142 5.042 -7.859 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.362 5.712 -6.794 1.00 0.00 H new ATOM 37 N ASP A 4 -5.509 7.554 -9.277 1.00 0.00 N ATOM 38 CA ASP A 4 -5.161 8.971 -9.387 1.00 0.00 C ATOM 39 C ASP A 4 -5.454 9.673 -8.057 1.00 0.00 C ATOM 40 O ASP A 4 -5.176 9.122 -6.990 1.00 0.00 O ATOM 41 CB ASP A 4 -5.927 9.616 -10.560 1.00 0.00 C ATOM 42 CG ASP A 4 -5.297 10.908 -11.061 1.00 0.00 C ATOM 43 OD1 ASP A 4 -5.491 11.960 -10.420 1.00 0.00 O ATOM 44 OD2 ASP A 4 -4.601 10.873 -12.098 1.00 0.00 O ATOM 0 H ASP A 4 -4.738 6.919 -9.483 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.097 9.077 -9.597 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -5.980 8.904 -11.384 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.951 9.818 -10.247 1.00 0.00 H new ATOM 49 N LEU A 5 -6.009 10.865 -8.119 1.00 0.00 N ATOM 50 CA LEU A 5 -6.340 11.621 -6.924 1.00 0.00 C ATOM 51 C LEU A 5 -7.817 12.007 -6.925 1.00 0.00 C ATOM 52 O LEU A 5 -8.677 11.133 -6.807 1.00 0.00 O ATOM 53 CB LEU A 5 -5.448 12.859 -6.795 1.00 0.00 C ATOM 54 CG LEU A 5 -3.987 12.575 -6.442 1.00 0.00 C ATOM 55 CD1 LEU A 5 -3.195 13.870 -6.382 1.00 0.00 C ATOM 56 CD2 LEU A 5 -3.893 11.832 -5.117 1.00 0.00 C ATOM 0 H LEU A 5 -6.243 11.337 -8.992 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.156 10.987 -6.057 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.478 13.408 -7.736 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.869 13.513 -6.031 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.560 11.944 -7.221 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.158 13.651 -6.130 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.236 14.367 -7.351 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.623 14.523 -5.622 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.846 11.638 -4.882 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.336 12.439 -4.327 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.429 10.886 -5.192 1.00 0.00 H new ATOM 68 N ALA A 6 -8.095 13.313 -7.040 1.00 0.00 N ATOM 69 CA ALA A 6 -9.462 13.850 -7.036 1.00 0.00 C ATOM 70 C ALA A 6 -10.106 13.656 -5.664 1.00 0.00 C ATOM 71 O ALA A 6 -10.280 14.613 -4.905 1.00 0.00 O ATOM 72 CB ALA A 6 -10.308 13.216 -8.134 1.00 0.00 C ATOM 0 H ALA A 6 -7.375 14.029 -7.139 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.408 14.919 -7.242 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -11.314 13.634 -8.105 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.857 13.422 -9.105 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -10.358 12.138 -7.978 1.00 0.00 H new ATOM 78 N SER A 7 -10.411 12.413 -5.338 1.00 0.00 N ATOM 79 CA SER A 7 -10.982 12.069 -4.053 1.00 0.00 C ATOM 80 C SER A 7 -9.841 11.802 -3.072 1.00 0.00 C ATOM 81 O SER A 7 -8.747 11.411 -3.492 1.00 0.00 O ATOM 82 CB SER A 7 -11.887 10.841 -4.184 1.00 0.00 C ATOM 83 OG SER A 7 -12.671 10.650 -3.020 1.00 0.00 O ATOM 0 H SER A 7 -10.269 11.615 -5.958 1.00 0.00 H new ATOM 0 HA SER A 7 -11.594 12.892 -3.684 1.00 0.00 H new ATOM 0 HB2 SER A 7 -12.540 10.959 -5.049 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.277 9.955 -4.363 1.00 0.00 H new ATOM 0 HG SER A 7 -12.184 10.082 -2.387 1.00 0.00 H new ATOM 89 N PHE A 8 -10.093 12.034 -1.786 1.00 0.00 N ATOM 90 CA PHE A 8 -9.085 11.843 -0.742 1.00 0.00 C ATOM 91 C PHE A 8 -7.916 12.799 -0.955 1.00 0.00 C ATOM 92 O PHE A 8 -6.751 12.426 -0.807 1.00 0.00 O ATOM 93 CB PHE A 8 -8.576 10.394 -0.693 1.00 0.00 C ATOM 94 CG PHE A 8 -9.646 9.381 -0.405 1.00 0.00 C ATOM 95 CD1 PHE A 8 -10.402 8.842 -1.433 1.00 0.00 C ATOM 96 CD2 PHE A 8 -9.892 8.965 0.893 1.00 0.00 C ATOM 97 CE1 PHE A 8 -11.385 7.908 -1.171 1.00 0.00 C ATOM 98 CE2 PHE A 8 -10.873 8.031 1.160 1.00 0.00 C ATOM 99 CZ PHE A 8 -11.622 7.504 0.128 1.00 0.00 C ATOM 0 H PHE A 8 -10.995 12.358 -1.438 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.561 12.059 0.214 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.108 10.152 -1.647 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.802 10.317 0.071 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -10.221 9.156 -2.450 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.310 9.376 1.705 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -11.967 7.494 -1.981 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -11.054 7.713 2.176 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.393 6.776 0.336 1.00 0.00 H new ATOM 109 N SER A 9 -8.242 14.037 -1.305 1.00 0.00 N ATOM 110 CA SER A 9 -7.234 15.057 -1.539 1.00 0.00 C ATOM 111 C SER A 9 -6.579 15.468 -0.226 1.00 0.00 C ATOM 112 O SER A 9 -7.275 15.756 0.754 1.00 0.00 O ATOM 113 CB SER A 9 -7.864 16.272 -2.229 1.00 0.00 C ATOM 114 OG SER A 9 -9.013 16.730 -1.526 1.00 0.00 O ATOM 0 H SER A 9 -9.202 14.357 -1.433 1.00 0.00 H new ATOM 0 HA SER A 9 -6.464 14.646 -2.192 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.131 17.076 -2.294 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.141 16.010 -3.250 1.00 0.00 H new ATOM 0 HG SER A 9 -8.913 16.532 -0.571 1.00 0.00 H new ATOM 120 N SER A 10 -5.248 15.473 -0.209 1.00 0.00 N ATOM 121 CA SER A 10 -4.487 15.832 0.984 1.00 0.00 C ATOM 122 C SER A 10 -4.896 14.947 2.158 1.00 0.00 C ATOM 123 O SER A 10 -5.165 15.430 3.261 1.00 0.00 O ATOM 124 CB SER A 10 -4.700 17.310 1.325 1.00 0.00 C ATOM 125 OG SER A 10 -4.443 18.137 0.199 1.00 0.00 O ATOM 0 H SER A 10 -4.671 15.230 -1.015 1.00 0.00 H new ATOM 0 HA SER A 10 -3.427 15.673 0.785 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.724 17.464 1.667 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.043 17.595 2.147 1.00 0.00 H new ATOM 0 HG SER A 10 -4.588 19.075 0.442 1.00 0.00 H new ATOM 131 N GLN A 11 -4.962 13.648 1.906 1.00 0.00 N ATOM 132 CA GLN A 11 -5.356 12.690 2.915 1.00 0.00 C ATOM 133 C GLN A 11 -4.484 11.441 2.810 1.00 0.00 C ATOM 134 O GLN A 11 -3.259 11.542 2.717 1.00 0.00 O ATOM 135 CB GLN A 11 -6.834 12.342 2.725 1.00 0.00 C ATOM 136 CG GLN A 11 -7.541 11.939 4.003 1.00 0.00 C ATOM 137 CD GLN A 11 -8.994 11.598 3.766 1.00 0.00 C ATOM 138 OE1 GLN A 11 -9.760 12.414 3.252 1.00 0.00 O ATOM 139 NE2 GLN A 11 -9.381 10.389 4.136 1.00 0.00 N ATOM 0 H GLN A 11 -4.744 13.235 0.999 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.220 13.117 3.909 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.347 13.202 2.294 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.915 11.528 2.005 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -7.034 11.079 4.441 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.473 12.752 4.726 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.711 9.746 4.558 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -10.349 10.099 3.999 1.00 0.00 H new ATOM 148 N TRP A 12 -5.105 10.270 2.813 1.00 0.00 N ATOM 149 CA TRP A 12 -4.372 9.020 2.712 1.00 0.00 C ATOM 150 C TRP A 12 -5.030 8.074 1.719 1.00 0.00 C ATOM 151 O TRP A 12 -6.242 7.848 1.757 1.00 0.00 O ATOM 152 CB TRP A 12 -4.259 8.335 4.077 1.00 0.00 C ATOM 153 CG TRP A 12 -3.180 8.899 4.953 1.00 0.00 C ATOM 154 CD1 TRP A 12 -3.184 10.098 5.606 1.00 0.00 C ATOM 155 CD2 TRP A 12 -1.925 8.281 5.260 1.00 0.00 C ATOM 156 NE1 TRP A 12 -2.013 10.258 6.306 1.00 0.00 N ATOM 157 CE2 TRP A 12 -1.223 9.158 6.107 1.00 0.00 C ATOM 158 CE3 TRP A 12 -1.328 7.070 4.901 1.00 0.00 C ATOM 159 CZ2 TRP A 12 0.043 8.861 6.601 1.00 0.00 C ATOM 160 CZ3 TRP A 12 -0.071 6.777 5.392 1.00 0.00 C ATOM 161 CH2 TRP A 12 0.603 7.670 6.234 1.00 0.00 C ATOM 0 H TRP A 12 -6.117 10.161 2.884 1.00 0.00 H new ATOM 0 HA TRP A 12 -3.371 9.262 2.355 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.215 8.419 4.595 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.071 7.272 3.925 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -3.990 10.816 5.576 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.771 11.065 6.881 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -1.840 6.376 4.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 0.565 9.547 7.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 0.400 5.843 5.122 1.00 0.00 H new ATOM 0 HH2 TRP A 12 1.586 7.412 6.601 1.00 0.00 H new ATOM 172 N VAL A 13 -4.210 7.527 0.840 1.00 0.00 N ATOM 173 CA VAL A 13 -4.650 6.591 -0.179 1.00 0.00 C ATOM 174 C VAL A 13 -3.406 5.978 -0.829 1.00 0.00 C ATOM 175 O VAL A 13 -3.285 5.851 -2.050 1.00 0.00 O ATOM 176 CB VAL A 13 -5.571 7.275 -1.223 1.00 0.00 C ATOM 177 CG1 VAL A 13 -4.836 8.361 -1.999 1.00 0.00 C ATOM 178 CG2 VAL A 13 -6.188 6.245 -2.158 1.00 0.00 C ATOM 0 H VAL A 13 -3.209 7.722 0.813 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.250 5.803 0.276 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.380 7.764 -0.680 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.515 8.816 -2.720 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.478 9.123 -1.307 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.989 7.922 -2.526 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.830 6.748 -2.881 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.397 5.711 -2.685 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.780 5.536 -1.579 1.00 0.00 H new ATOM 188 N THR A 14 -2.470 5.620 0.036 1.00 0.00 N ATOM 189 CA THR A 14 -1.203 5.038 -0.371 1.00 0.00 C ATOM 190 C THR A 14 -1.396 3.733 -1.136 1.00 0.00 C ATOM 191 O THR A 14 -1.977 2.785 -0.619 1.00 0.00 O ATOM 192 CB THR A 14 -0.324 4.767 0.865 1.00 0.00 C ATOM 193 OG1 THR A 14 -1.046 3.956 1.809 1.00 0.00 O ATOM 194 CG2 THR A 14 0.096 6.070 1.528 1.00 0.00 C ATOM 0 H THR A 14 -2.570 5.726 1.046 1.00 0.00 H new ATOM 0 HA THR A 14 -0.716 5.755 -1.031 1.00 0.00 H new ATOM 0 HB THR A 14 0.572 4.239 0.539 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.665 3.368 1.329 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.716 5.852 2.398 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.664 6.672 0.819 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.791 6.620 1.843 1.00 0.00 H new ATOM 202 N PRO A 15 -0.897 3.661 -2.373 1.00 0.00 N ATOM 203 CA PRO A 15 -1.007 2.455 -3.188 1.00 0.00 C ATOM 204 C PRO A 15 -0.196 1.307 -2.596 1.00 0.00 C ATOM 205 O PRO A 15 0.881 1.521 -2.027 1.00 0.00 O ATOM 206 CB PRO A 15 -0.440 2.883 -4.542 1.00 0.00 C ATOM 207 CG PRO A 15 0.449 4.037 -4.239 1.00 0.00 C ATOM 208 CD PRO A 15 -0.174 4.738 -3.067 1.00 0.00 C ATOM 0 HA PRO A 15 -2.030 2.085 -3.252 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.114 2.071 -5.013 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.235 3.168 -5.231 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.458 3.701 -4.002 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.529 4.705 -5.097 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.579 5.195 -2.425 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.847 5.534 -3.386 1.00 0.00 H new ATOM 216 N ASN A 16 -0.719 0.091 -2.706 1.00 0.00 N ATOM 217 CA ASN A 16 -0.051 -1.095 -2.163 1.00 0.00 C ATOM 218 C ASN A 16 1.174 -1.489 -2.970 1.00 0.00 C ATOM 219 O ASN A 16 1.444 -2.671 -3.148 1.00 0.00 O ATOM 220 CB ASN A 16 -0.994 -2.294 -2.102 1.00 0.00 C ATOM 221 CG ASN A 16 -2.262 -2.018 -1.345 1.00 0.00 C ATOM 222 OD1 ASN A 16 -3.051 -1.162 -1.739 1.00 0.00 O ATOM 223 ND2 ASN A 16 -2.469 -2.751 -0.262 1.00 0.00 N ATOM 0 H ASN A 16 -1.607 -0.104 -3.168 1.00 0.00 H new ATOM 0 HA ASN A 16 0.261 -0.820 -1.156 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.245 -2.601 -3.117 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.476 -3.131 -1.635 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.317 -2.618 0.289 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.781 -3.449 0.021 1.00 0.00 H new ATOM 230 N ASP A 17 1.910 -0.507 -3.440 1.00 0.00 N ATOM 231 CA ASP A 17 3.113 -0.759 -4.199 1.00 0.00 C ATOM 232 C ASP A 17 4.291 -0.054 -3.542 1.00 0.00 C ATOM 233 O ASP A 17 5.388 -0.602 -3.451 1.00 0.00 O ATOM 234 CB ASP A 17 2.955 -0.283 -5.641 1.00 0.00 C ATOM 235 CG ASP A 17 4.177 -0.581 -6.483 1.00 0.00 C ATOM 236 OD1 ASP A 17 4.484 -1.770 -6.691 1.00 0.00 O ATOM 237 OD2 ASP A 17 4.843 0.377 -6.935 1.00 0.00 O ATOM 0 H ASP A 17 1.694 0.481 -3.308 1.00 0.00 H new ATOM 0 HA ASP A 17 3.297 -1.833 -4.213 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.084 -0.764 -6.086 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.765 0.790 -5.648 1.00 0.00 H new ATOM 242 N SER A 18 4.055 1.171 -3.084 1.00 0.00 N ATOM 243 CA SER A 18 5.095 1.958 -2.440 1.00 0.00 C ATOM 244 C SER A 18 5.352 1.475 -1.009 1.00 0.00 C ATOM 245 O SER A 18 6.472 1.095 -0.663 1.00 0.00 O ATOM 246 CB SER A 18 4.687 3.431 -2.430 1.00 0.00 C ATOM 247 OG SER A 18 4.072 3.791 -3.657 1.00 0.00 O ATOM 0 H SER A 18 3.151 1.639 -3.148 1.00 0.00 H new ATOM 0 HA SER A 18 6.019 1.836 -3.005 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.000 3.617 -1.605 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.564 4.055 -2.261 1.00 0.00 H new ATOM 0 HG SER A 18 3.817 4.737 -3.630 1.00 0.00 H new ATOM 253 N LEU A 19 4.314 1.495 -0.176 1.00 0.00 N ATOM 254 CA LEU A 19 4.458 1.069 1.212 1.00 0.00 C ATOM 255 C LEU A 19 3.433 0.012 1.594 1.00 0.00 C ATOM 256 O LEU A 19 3.757 -0.925 2.320 1.00 0.00 O ATOM 257 CB LEU A 19 4.395 2.279 2.157 1.00 0.00 C ATOM 258 CG LEU A 19 3.190 3.212 1.982 1.00 0.00 C ATOM 259 CD1 LEU A 19 2.046 2.803 2.896 1.00 0.00 C ATOM 260 CD2 LEU A 19 3.597 4.653 2.248 1.00 0.00 C ATOM 0 H LEU A 19 3.375 1.798 -0.435 1.00 0.00 H new ATOM 0 HA LEU A 19 5.439 0.605 1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.399 1.913 3.184 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.304 2.865 2.025 1.00 0.00 H new ATOM 0 HG LEU A 19 2.842 3.131 0.952 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.205 3.481 2.752 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.737 1.785 2.659 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.375 2.849 3.934 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.733 5.305 2.120 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.972 4.743 3.268 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.379 4.946 1.547 1.00 0.00 H new ATOM 272 N CYS A 20 2.206 0.138 1.092 1.00 0.00 N ATOM 273 CA CYS A 20 1.163 -0.845 1.392 1.00 0.00 C ATOM 274 C CYS A 20 1.508 -2.202 0.766 1.00 0.00 C ATOM 275 O CYS A 20 0.839 -3.205 1.014 1.00 0.00 O ATOM 276 CB CYS A 20 -0.214 -0.351 0.924 1.00 0.00 C ATOM 277 SG CYS A 20 -1.320 0.175 2.286 1.00 0.00 S ATOM 0 H CYS A 20 1.910 0.901 0.483 1.00 0.00 H new ATOM 0 HA CYS A 20 1.115 -0.972 2.473 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.075 0.486 0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.702 -1.146 0.361 1.00 0.00 H new ATOM 282 N ALA A 21 2.582 -2.220 -0.026 1.00 0.00 N ATOM 283 CA ALA A 21 3.061 -3.437 -0.670 1.00 0.00 C ATOM 284 C ALA A 21 3.559 -4.425 0.372 1.00 0.00 C ATOM 285 O ALA A 21 3.385 -5.629 0.216 1.00 0.00 O ATOM 286 CB ALA A 21 4.180 -3.116 -1.648 1.00 0.00 C ATOM 0 H ALA A 21 3.140 -1.392 -0.236 1.00 0.00 H new ATOM 0 HA ALA A 21 2.231 -3.884 -1.217 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.526 -4.036 -2.120 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.810 -2.433 -2.413 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.007 -2.649 -1.114 1.00 0.00 H new ATOM 292 N ALA A 22 4.180 -3.907 1.436 1.00 0.00 N ATOM 293 CA ALA A 22 4.707 -4.754 2.506 1.00 0.00 C ATOM 294 C ALA A 22 3.620 -5.674 3.056 1.00 0.00 C ATOM 295 O ALA A 22 3.825 -6.882 3.187 1.00 0.00 O ATOM 296 CB ALA A 22 5.294 -3.898 3.619 1.00 0.00 C ATOM 0 H ALA A 22 4.329 -2.908 1.578 1.00 0.00 H new ATOM 0 HA ALA A 22 5.500 -5.376 2.090 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.682 -4.543 4.408 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.103 -3.286 3.219 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.518 -3.251 4.028 1.00 0.00 H new ATOM 302 N HIS A 23 2.463 -5.091 3.347 1.00 0.00 N ATOM 303 CA HIS A 23 1.310 -5.826 3.859 1.00 0.00 C ATOM 304 C HIS A 23 0.906 -6.922 2.870 1.00 0.00 C ATOM 305 O HIS A 23 0.595 -8.052 3.257 1.00 0.00 O ATOM 306 CB HIS A 23 0.158 -4.823 4.081 1.00 0.00 C ATOM 307 CG HIS A 23 -1.154 -5.389 4.558 1.00 0.00 C ATOM 308 ND1 HIS A 23 -2.228 -4.587 4.868 1.00 0.00 N ATOM 309 CD2 HIS A 23 -1.580 -6.659 4.748 1.00 0.00 C ATOM 310 CE1 HIS A 23 -3.251 -5.335 5.224 1.00 0.00 C ATOM 311 NE2 HIS A 23 -2.889 -6.602 5.159 1.00 0.00 N ATOM 0 H HIS A 23 2.296 -4.091 3.234 1.00 0.00 H new ATOM 0 HA HIS A 23 1.554 -6.310 4.804 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.490 -4.079 4.805 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.020 -4.297 3.143 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.996 -7.556 4.603 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.224 -4.972 5.520 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.481 -7.403 5.377 1.00 0.00 H new ATOM 320 N CYS A 24 0.916 -6.566 1.597 1.00 0.00 N ATOM 321 CA CYS A 24 0.553 -7.480 0.525 1.00 0.00 C ATOM 322 C CYS A 24 1.567 -8.606 0.355 1.00 0.00 C ATOM 323 O CYS A 24 1.225 -9.783 0.455 1.00 0.00 O ATOM 324 CB CYS A 24 0.439 -6.692 -0.778 1.00 0.00 C ATOM 325 SG CYS A 24 -0.796 -5.362 -0.711 1.00 0.00 S ATOM 0 H CYS A 24 1.176 -5.634 1.276 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.400 -7.941 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.411 -6.263 -1.021 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.182 -7.376 -1.586 1.00 0.00 H new ATOM 330 N ILE A 25 2.807 -8.228 0.088 1.00 0.00 N ATOM 331 CA ILE A 25 3.891 -9.175 -0.126 1.00 0.00 C ATOM 332 C ILE A 25 4.038 -10.148 1.043 1.00 0.00 C ATOM 333 O ILE A 25 4.308 -11.333 0.841 1.00 0.00 O ATOM 334 CB ILE A 25 5.214 -8.421 -0.378 1.00 0.00 C ATOM 335 CG1 ILE A 25 5.079 -7.551 -1.636 1.00 0.00 C ATOM 336 CG2 ILE A 25 6.377 -9.395 -0.525 1.00 0.00 C ATOM 337 CD1 ILE A 25 6.207 -6.557 -1.811 1.00 0.00 C ATOM 0 H ILE A 25 3.092 -7.251 0.013 1.00 0.00 H new ATOM 0 HA ILE A 25 3.646 -9.767 -1.008 1.00 0.00 H new ATOM 0 HB ILE A 25 5.421 -7.781 0.480 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.037 -8.198 -2.512 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.133 -7.011 -1.594 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.297 -8.839 -0.702 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.478 -9.982 0.388 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.189 -10.062 -1.366 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.044 -5.978 -2.720 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.236 -5.885 -0.953 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.154 -7.091 -1.886 1.00 0.00 H new ATOM 349 N ALA A 26 3.836 -9.649 2.257 1.00 0.00 N ATOM 350 CA ALA A 26 3.931 -10.478 3.454 1.00 0.00 C ATOM 351 C ALA A 26 2.915 -11.617 3.429 1.00 0.00 C ATOM 352 O ALA A 26 3.188 -12.714 3.911 1.00 0.00 O ATOM 353 CB ALA A 26 3.732 -9.631 4.701 1.00 0.00 C ATOM 0 H ALA A 26 3.605 -8.672 2.439 1.00 0.00 H new ATOM 0 HA ALA A 26 4.929 -10.917 3.473 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.806 -10.263 5.586 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.500 -8.858 4.742 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.748 -9.163 4.670 1.00 0.00 H new ATOM 359 N ARG A 27 1.742 -11.352 2.869 1.00 0.00 N ATOM 360 CA ARG A 27 0.689 -12.359 2.795 1.00 0.00 C ATOM 361 C ARG A 27 0.661 -13.051 1.435 1.00 0.00 C ATOM 362 O ARG A 27 -0.388 -13.499 0.978 1.00 0.00 O ATOM 363 CB ARG A 27 -0.660 -11.720 3.112 1.00 0.00 C ATOM 364 CG ARG A 27 -0.797 -11.356 4.577 1.00 0.00 C ATOM 365 CD ARG A 27 -1.894 -10.334 4.809 1.00 0.00 C ATOM 366 NE ARG A 27 -2.003 -9.964 6.221 1.00 0.00 N ATOM 367 CZ ARG A 27 -1.033 -9.367 6.923 1.00 0.00 C ATOM 368 NH1 ARG A 27 0.096 -8.988 6.327 1.00 0.00 N ATOM 369 NH2 ARG A 27 -1.201 -9.133 8.216 1.00 0.00 N ATOM 0 H ARG A 27 1.495 -10.451 2.460 1.00 0.00 H new ATOM 0 HA ARG A 27 0.901 -13.128 3.537 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.786 -10.824 2.504 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.459 -12.408 2.835 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.011 -12.255 5.155 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.151 -10.960 4.942 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.692 -9.443 4.214 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.846 -10.738 4.465 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.877 -10.176 6.702 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.226 -9.152 5.329 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.831 -8.533 6.869 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.069 -9.408 8.675 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.462 -8.678 8.752 1.00 0.00 H new ATOM 383 N ARG A 28 1.835 -13.163 0.824 1.00 0.00 N ATOM 384 CA ARG A 28 2.011 -13.831 -0.469 1.00 0.00 C ATOM 385 C ARG A 28 1.299 -13.111 -1.622 1.00 0.00 C ATOM 386 O ARG A 28 0.925 -13.740 -2.614 1.00 0.00 O ATOM 387 CB ARG A 28 1.543 -15.290 -0.394 1.00 0.00 C ATOM 388 CG ARG A 28 2.244 -16.100 0.687 1.00 0.00 C ATOM 389 CD ARG A 28 1.760 -17.543 0.718 1.00 0.00 C ATOM 390 NE ARG A 28 0.315 -17.642 0.930 1.00 0.00 N ATOM 391 CZ ARG A 28 -0.338 -18.787 1.113 1.00 0.00 C ATOM 392 NH1 ARG A 28 0.324 -19.938 1.169 1.00 0.00 N ATOM 393 NH2 ARG A 28 -1.657 -18.778 1.252 1.00 0.00 N ATOM 0 H ARG A 28 2.702 -12.791 1.212 1.00 0.00 H new ATOM 0 HA ARG A 28 3.079 -13.800 -0.685 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.469 -15.309 -0.211 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.711 -15.767 -1.360 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.320 -16.082 0.514 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.069 -15.637 1.658 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.021 -18.031 -0.221 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.279 -18.080 1.512 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.226 -16.778 0.938 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.339 -19.948 1.071 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.183 -20.812 1.310 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.167 -17.895 1.218 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.161 -19.654 1.392 1.00 0.00 H new ATOM 407 N TYR A 29 1.156 -11.794 -1.522 1.00 0.00 N ATOM 408 CA TYR A 29 0.543 -11.013 -2.595 1.00 0.00 C ATOM 409 C TYR A 29 1.632 -10.267 -3.348 1.00 0.00 C ATOM 410 O TYR A 29 2.724 -10.064 -2.818 1.00 0.00 O ATOM 411 CB TYR A 29 -0.497 -10.008 -2.079 1.00 0.00 C ATOM 412 CG TYR A 29 -1.784 -10.626 -1.584 1.00 0.00 C ATOM 413 CD1 TYR A 29 -1.860 -11.234 -0.340 1.00 0.00 C ATOM 414 CD2 TYR A 29 -2.933 -10.583 -2.362 1.00 0.00 C ATOM 415 CE1 TYR A 29 -3.043 -11.787 0.113 1.00 0.00 C ATOM 416 CE2 TYR A 29 -4.118 -11.132 -1.917 1.00 0.00 C ATOM 417 CZ TYR A 29 -4.168 -11.733 -0.680 1.00 0.00 C ATOM 418 OH TYR A 29 -5.347 -12.282 -0.236 1.00 0.00 O ATOM 0 H TYR A 29 1.454 -11.246 -0.715 1.00 0.00 H new ATOM 0 HA TYR A 29 0.020 -11.710 -3.250 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.052 -9.430 -1.269 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.732 -9.306 -2.879 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.980 -11.276 0.285 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.899 -10.111 -3.333 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.085 -12.259 1.084 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.002 -11.090 -2.536 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.042 -12.157 -0.915 1.00 0.00 H new ATOM 428 N ARG A 30 1.347 -9.856 -4.572 1.00 0.00 N ATOM 429 CA ARG A 30 2.328 -9.127 -5.359 1.00 0.00 C ATOM 430 C ARG A 30 2.321 -7.655 -4.981 1.00 0.00 C ATOM 431 O ARG A 30 3.372 -7.036 -4.815 1.00 0.00 O ATOM 432 CB ARG A 30 2.067 -9.284 -6.858 1.00 0.00 C ATOM 433 CG ARG A 30 2.339 -10.684 -7.379 1.00 0.00 C ATOM 434 CD ARG A 30 2.479 -10.692 -8.889 1.00 0.00 C ATOM 435 NE ARG A 30 2.828 -12.015 -9.407 1.00 0.00 N ATOM 436 CZ ARG A 30 3.244 -12.237 -10.652 1.00 0.00 C ATOM 437 NH1 ARG A 30 3.434 -11.219 -11.482 1.00 0.00 N ATOM 438 NH2 ARG A 30 3.497 -13.473 -11.057 1.00 0.00 N ATOM 0 H ARG A 30 0.454 -10.012 -5.039 1.00 0.00 H new ATOM 0 HA ARG A 30 3.309 -9.548 -5.140 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.030 -9.023 -7.067 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.690 -8.575 -7.403 1.00 0.00 H new ATOM 0 HG2 ARG A 30 3.251 -11.073 -6.925 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.527 -11.349 -7.083 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.543 -10.363 -9.340 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.245 -9.975 -9.185 1.00 0.00 H new ATOM 0 HE ARG A 30 2.748 -12.814 -8.778 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.261 -10.265 -11.166 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.753 -11.391 -12.436 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.373 -14.256 -10.415 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.816 -13.642 -12.011 1.00 0.00 H new ATOM 452 N GLY A 31 1.128 -7.109 -4.847 1.00 0.00 N ATOM 453 CA GLY A 31 0.976 -5.715 -4.494 1.00 0.00 C ATOM 454 C GLY A 31 -0.294 -5.148 -5.096 1.00 0.00 C ATOM 455 O GLY A 31 -0.542 -5.301 -6.291 1.00 0.00 O ATOM 0 H GLY A 31 0.250 -7.612 -4.978 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.949 -5.610 -3.409 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.837 -5.149 -4.848 1.00 0.00 H new ATOM 459 N GLY A 32 -1.117 -4.524 -4.272 1.00 0.00 N ATOM 460 CA GLY A 32 -2.372 -3.975 -4.751 1.00 0.00 C ATOM 461 C GLY A 32 -2.219 -2.707 -5.566 1.00 0.00 C ATOM 462 O GLY A 32 -2.831 -2.574 -6.623 1.00 0.00 O ATOM 0 H GLY A 32 -0.941 -4.386 -3.277 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.877 -4.726 -5.358 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.017 -3.770 -3.896 1.00 0.00 H new ATOM 466 N TYR A 33 -1.413 -1.774 -5.065 1.00 0.00 N ATOM 467 CA TYR A 33 -1.178 -0.498 -5.735 1.00 0.00 C ATOM 468 C TYR A 33 -2.514 0.214 -6.003 1.00 0.00 C ATOM 469 O TYR A 33 -2.744 0.777 -7.071 1.00 0.00 O ATOM 470 CB TYR A 33 -0.345 -0.736 -7.005 1.00 0.00 C ATOM 471 CG TYR A 33 -0.074 0.486 -7.861 1.00 0.00 C ATOM 472 CD1 TYR A 33 0.538 1.613 -7.334 1.00 0.00 C ATOM 473 CD2 TYR A 33 -0.431 0.503 -9.204 1.00 0.00 C ATOM 474 CE1 TYR A 33 0.787 2.723 -8.117 1.00 0.00 C ATOM 475 CE2 TYR A 33 -0.186 1.609 -9.993 1.00 0.00 C ATOM 476 CZ TYR A 33 0.422 2.717 -9.444 1.00 0.00 C ATOM 477 OH TYR A 33 0.674 3.819 -10.229 1.00 0.00 O ATOM 0 H TYR A 33 -0.906 -1.881 -4.186 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.601 0.170 -5.095 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.611 -1.169 -6.712 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.857 -1.478 -7.618 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.825 1.623 -6.293 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.908 -0.363 -9.638 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.266 3.592 -7.690 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.469 1.606 -11.035 1.00 0.00 H new ATOM 0 HH TYR A 33 0.355 3.651 -11.140 1.00 0.00 H new ATOM 487 N CYS A 34 -3.384 0.174 -4.984 1.00 0.00 N ATOM 488 CA CYS A 34 -4.709 0.792 -5.033 1.00 0.00 C ATOM 489 C CYS A 34 -5.627 0.077 -6.024 1.00 0.00 C ATOM 490 O CYS A 34 -5.242 -0.229 -7.154 1.00 0.00 O ATOM 491 CB CYS A 34 -4.603 2.280 -5.370 1.00 0.00 C ATOM 492 SG CYS A 34 -6.184 3.181 -5.268 1.00 0.00 S ATOM 0 H CYS A 34 -3.183 -0.292 -4.099 1.00 0.00 H new ATOM 0 HA CYS A 34 -5.153 0.694 -4.042 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.888 2.745 -4.692 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.201 2.386 -6.378 1.00 0.00 H new ATOM 497 N ASN A 35 -6.847 -0.201 -5.596 1.00 0.00 N ATOM 498 CA ASN A 35 -7.811 -0.883 -6.452 1.00 0.00 C ATOM 499 C ASN A 35 -9.044 -0.014 -6.672 1.00 0.00 C ATOM 500 O ASN A 35 -9.036 1.174 -6.343 1.00 0.00 O ATOM 501 CB ASN A 35 -8.213 -2.236 -5.853 1.00 0.00 C ATOM 502 CG ASN A 35 -7.161 -3.323 -6.041 1.00 0.00 C ATOM 503 OD1 ASN A 35 -7.400 -4.488 -5.725 1.00 0.00 O ATOM 504 ND2 ASN A 35 -5.996 -2.962 -6.558 1.00 0.00 N ATOM 0 H ASN A 35 -7.195 0.032 -4.666 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.336 -1.063 -7.417 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -8.406 -2.109 -4.788 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -9.147 -2.563 -6.310 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.265 -3.658 -6.705 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.830 -1.988 -6.809 1.00 0.00 H new ATOM 511 N GLY A 36 -10.093 -0.612 -7.230 1.00 0.00 N ATOM 512 CA GLY A 36 -11.327 0.109 -7.503 1.00 0.00 C ATOM 513 C GLY A 36 -11.929 0.759 -6.273 1.00 0.00 C ATOM 514 O GLY A 36 -12.465 1.865 -6.348 1.00 0.00 O ATOM 0 H GLY A 36 -10.110 -1.595 -7.501 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -11.133 0.877 -8.252 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -12.054 -0.580 -7.934 1.00 0.00 H new ATOM 518 N LYS A 37 -11.847 0.074 -5.139 1.00 0.00 N ATOM 519 CA LYS A 37 -12.396 0.589 -3.887 1.00 0.00 C ATOM 520 C LYS A 37 -11.603 1.789 -3.360 1.00 0.00 C ATOM 521 O LYS A 37 -12.019 2.428 -2.395 1.00 0.00 O ATOM 522 CB LYS A 37 -12.434 -0.515 -2.827 1.00 0.00 C ATOM 523 CG LYS A 37 -13.411 -1.636 -3.148 1.00 0.00 C ATOM 524 CD LYS A 37 -13.403 -2.715 -2.077 1.00 0.00 C ATOM 525 CE LYS A 37 -13.869 -2.181 -0.731 1.00 0.00 C ATOM 526 NZ LYS A 37 -15.301 -1.778 -0.747 1.00 0.00 N ATOM 0 H LYS A 37 -11.405 -0.842 -5.059 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.411 0.928 -4.096 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.435 -0.936 -2.717 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.702 -0.075 -1.866 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -14.416 -1.226 -3.243 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.154 -2.078 -4.111 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.049 -3.537 -2.385 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.396 -3.121 -1.978 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.718 -2.944 0.032 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.256 -1.324 -0.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -15.613 -1.566 0.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -15.417 -0.932 -1.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -15.876 -2.554 -1.134 1.00 0.00 H new ATOM 540 N ARG A 38 -10.464 2.084 -3.993 1.00 0.00 N ATOM 541 CA ARG A 38 -9.607 3.204 -3.590 1.00 0.00 C ATOM 542 C ARG A 38 -9.093 2.978 -2.163 1.00 0.00 C ATOM 543 O ARG A 38 -8.955 3.909 -1.365 1.00 0.00 O ATOM 544 CB ARG A 38 -10.374 4.535 -3.693 1.00 0.00 C ATOM 545 CG ARG A 38 -9.487 5.771 -3.677 1.00 0.00 C ATOM 546 CD ARG A 38 -8.760 5.964 -5.002 1.00 0.00 C ATOM 547 NE ARG A 38 -7.741 7.014 -4.924 1.00 0.00 N ATOM 548 CZ ARG A 38 -7.993 8.308 -4.711 1.00 0.00 C ATOM 549 NH1 ARG A 38 -9.235 8.768 -4.715 1.00 0.00 N ATOM 550 NH2 ARG A 38 -6.989 9.156 -4.544 1.00 0.00 N ATOM 0 H ARG A 38 -10.112 1.558 -4.793 1.00 0.00 H new ATOM 0 HA ARG A 38 -8.752 3.257 -4.264 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -10.959 4.534 -4.613 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.081 4.599 -2.866 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -10.094 6.651 -3.464 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -8.758 5.684 -2.872 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -8.291 5.026 -5.298 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -9.482 6.218 -5.778 1.00 0.00 H new ATOM 0 HE ARG A 38 -6.767 6.736 -5.041 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -10.014 8.131 -4.882 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -9.412 9.759 -4.551 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.027 8.820 -4.578 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.178 10.145 -4.381 1.00 0.00 H new ATOM 564 N VAL A 39 -8.817 1.717 -1.859 1.00 0.00 N ATOM 565 CA VAL A 39 -8.322 1.306 -0.551 1.00 0.00 C ATOM 566 C VAL A 39 -7.076 0.447 -0.753 1.00 0.00 C ATOM 567 O VAL A 39 -6.825 -0.003 -1.876 1.00 0.00 O ATOM 568 CB VAL A 39 -9.397 0.487 0.223 1.00 0.00 C ATOM 569 CG1 VAL A 39 -8.971 0.200 1.655 1.00 0.00 C ATOM 570 CG2 VAL A 39 -10.737 1.203 0.217 1.00 0.00 C ATOM 0 H VAL A 39 -8.931 0.945 -2.516 1.00 0.00 H new ATOM 0 HA VAL A 39 -8.087 2.194 0.036 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.501 -0.466 -0.296 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -9.750 -0.373 2.158 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.044 -0.373 1.651 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.814 1.140 2.183 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -11.469 0.609 0.764 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -10.631 2.178 0.694 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -11.074 1.337 -0.811 1.00 0.00 H new ATOM 580 N CYS A 40 -6.306 0.221 0.311 1.00 0.00 N ATOM 581 CA CYS A 40 -5.099 -0.596 0.232 1.00 0.00 C ATOM 582 C CYS A 40 -5.438 -2.078 0.026 1.00 0.00 C ATOM 583 O CYS A 40 -5.094 -2.926 0.851 1.00 0.00 O ATOM 584 CB CYS A 40 -4.222 -0.430 1.485 1.00 0.00 C ATOM 585 SG CYS A 40 -2.988 0.914 1.374 1.00 0.00 S ATOM 0 H CYS A 40 -6.499 0.594 1.240 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.536 -0.245 -0.633 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.868 -0.243 2.343 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.702 -1.369 1.676 1.00 0.00 H new ATOM 590 N VAL A 41 -6.090 -2.383 -1.089 1.00 0.00 N ATOM 591 CA VAL A 41 -6.443 -3.751 -1.424 1.00 0.00 C ATOM 592 C VAL A 41 -5.250 -4.419 -2.095 1.00 0.00 C ATOM 593 O VAL A 41 -4.643 -3.845 -2.996 1.00 0.00 O ATOM 594 CB VAL A 41 -7.664 -3.817 -2.363 1.00 0.00 C ATOM 595 CG1 VAL A 41 -8.116 -5.257 -2.546 1.00 0.00 C ATOM 596 CG2 VAL A 41 -8.801 -2.955 -1.833 1.00 0.00 C ATOM 0 H VAL A 41 -6.386 -1.693 -1.780 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.707 -4.270 -0.502 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.371 -3.424 -3.336 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.979 -5.286 -3.212 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.304 -5.841 -2.979 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.390 -5.678 -1.579 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.652 -3.017 -2.512 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.098 -3.310 -0.846 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.469 -1.919 -1.761 1.00 0.00 H new ATOM 606 N CYS A 42 -4.899 -5.604 -1.634 1.00 0.00 N ATOM 607 CA CYS A 42 -3.754 -6.327 -2.166 1.00 0.00 C ATOM 608 C CYS A 42 -4.096 -7.187 -3.379 1.00 0.00 C ATOM 609 O CYS A 42 -5.096 -7.903 -3.390 1.00 0.00 O ATOM 610 CB CYS A 42 -3.153 -7.194 -1.064 1.00 0.00 C ATOM 611 SG CYS A 42 -2.352 -6.231 0.255 1.00 0.00 S ATOM 0 H CYS A 42 -5.393 -6.092 -0.887 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.033 -5.585 -2.508 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.939 -7.811 -0.628 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.422 -7.873 -1.504 1.00 0.00 H new ATOM 616 N ARG A 43 -3.229 -7.132 -4.387 1.00 0.00 N ATOM 617 CA ARG A 43 -3.393 -7.927 -5.596 1.00 0.00 C ATOM 618 C ARG A 43 -2.459 -9.122 -5.536 1.00 0.00 C ATOM 619 O ARG A 43 -2.881 -10.228 -5.923 1.00 0.00 O ATOM 620 CB ARG A 43 -3.086 -7.115 -6.859 1.00 0.00 C ATOM 621 CG ARG A 43 -4.044 -5.968 -7.118 1.00 0.00 C ATOM 622 CD ARG A 43 -3.697 -5.242 -8.410 1.00 0.00 C ATOM 623 NE ARG A 43 -2.307 -4.787 -8.431 1.00 0.00 N ATOM 624 CZ ARG A 43 -1.787 -4.008 -9.379 1.00 0.00 C ATOM 625 NH1 ARG A 43 -2.539 -3.595 -10.394 1.00 0.00 N ATOM 626 NH2 ARG A 43 -0.510 -3.647 -9.313 1.00 0.00 N ATOM 627 OXT ARG A 43 -1.303 -8.949 -5.094 1.00 0.00 O ATOM 0 H ARG A 43 -2.399 -6.539 -4.387 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.433 -8.250 -5.647 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.074 -6.716 -6.782 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.100 -7.785 -7.719 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.064 -6.348 -7.174 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.011 -5.267 -6.284 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.873 -5.906 -9.256 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.360 -4.386 -8.533 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.696 -5.085 -7.671 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.518 -3.874 -10.450 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.137 -2.999 -11.117 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.071 -3.966 -8.538 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -0.110 -3.051 -10.038 1.00 0.00 H new TER 641 ARG A 43