USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 316 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ -168:sc= 0 (180deg=-0.0853) USER MOD Single : A 6 LYS NZ :NH3+ 165:sc= 0.0664 (180deg=0.029) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.063 K(o=-0.063,f=-1.7!) USER MOD Single : A 14 HIS : no HD1:sc= -2.93 K(o=-2.9,f=-6.1!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot -74:sc= -0.998 USER MOD Single : A 36 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0338) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot -24:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -9.212 -2.130 15.788 1.00 1.00 N ATOM 2 CA GLU A 1 -8.171 -1.264 15.174 1.00 1.00 C ATOM 3 C GLU A 1 -8.549 -0.871 13.751 1.00 1.00 C ATOM 4 O GLU A 1 -8.942 -1.716 12.946 1.00 1.00 O ATOM 5 CB GLU A 1 -6.842 -2.019 15.180 1.00 1.00 C ATOM 6 CG GLU A 1 -6.351 -2.385 16.567 1.00 1.00 C ATOM 7 CD GLU A 1 -6.393 -1.220 17.536 1.00 1.00 C ATOM 8 OE1 GLU A 1 -5.410 -0.457 17.585 1.00 1.00 O ATOM 9 OE2 GLU A 1 -7.413 -1.073 18.243 1.00 1.00 O ATOM 0 H1 GLU A 1 -9.035 -2.215 16.809 1.00 1.00 H new ATOM 0 H2 GLU A 1 -10.150 -1.708 15.633 1.00 1.00 H new ATOM 0 H3 GLU A 1 -9.180 -3.073 15.351 1.00 1.00 H new ATOM 0 HA GLU A 1 -8.083 -0.345 15.754 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -6.950 -2.930 14.591 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -6.086 -1.408 14.687 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -6.961 -3.199 16.959 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -5.329 -2.757 16.498 1.00 1.00 H new ATOM 18 N ASP A 2 -8.430 0.410 13.444 1.00 1.00 N ATOM 19 CA ASP A 2 -8.759 0.915 12.118 1.00 1.00 C ATOM 20 C ASP A 2 -7.891 0.252 11.053 1.00 1.00 C ATOM 21 O ASP A 2 -6.748 -0.122 11.314 1.00 1.00 O ATOM 22 CB ASP A 2 -8.580 2.435 12.068 1.00 1.00 C ATOM 23 CG ASP A 2 -9.649 3.167 12.852 1.00 1.00 C ATOM 24 OD1 ASP A 2 -10.847 2.897 12.618 1.00 1.00 O ATOM 25 OD2 ASP A 2 -9.291 4.012 13.699 1.00 1.00 O ATOM 0 H ASP A 2 -8.107 1.123 14.097 1.00 1.00 H new ATOM 0 HA ASP A 2 -9.802 0.673 11.913 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -7.599 2.696 12.465 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -8.603 2.767 11.030 1.00 1.00 H new ATOM 30 N CYS A 3 -8.441 0.112 9.850 1.00 1.00 N ATOM 31 CA CYS A 3 -7.714 -0.506 8.747 1.00 1.00 C ATOM 32 C CYS A 3 -6.493 0.316 8.360 1.00 1.00 C ATOM 33 O CYS A 3 -6.375 1.482 8.734 1.00 1.00 O ATOM 34 CB CYS A 3 -8.636 -0.672 7.538 1.00 1.00 C ATOM 35 SG CYS A 3 -9.505 -2.273 7.488 1.00 1.00 S ATOM 0 H CYS A 3 -9.385 0.418 9.615 1.00 1.00 H new ATOM 0 HA CYS A 3 -7.371 -1.486 9.078 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -9.373 0.131 7.543 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -8.048 -0.560 6.627 1.00 1.00 H new ATOM 40 N ILE A 4 -5.581 -0.298 7.614 1.00 1.00 N ATOM 41 CA ILE A 4 -4.364 0.375 7.183 1.00 1.00 C ATOM 42 C ILE A 4 -4.665 1.453 6.139 1.00 1.00 C ATOM 43 O ILE A 4 -5.134 1.149 5.042 1.00 1.00 O ATOM 44 CB ILE A 4 -3.345 -0.615 6.596 1.00 1.00 C ATOM 45 CG1 ILE A 4 -2.013 0.077 6.324 1.00 1.00 C ATOM 46 CG2 ILE A 4 -3.888 -1.245 5.323 1.00 1.00 C ATOM 47 CD1 ILE A 4 -1.228 0.388 7.580 1.00 1.00 C ATOM 0 H ILE A 4 -5.663 -1.263 7.295 1.00 1.00 H new ATOM 0 HA ILE A 4 -3.936 0.840 8.071 1.00 1.00 H new ATOM 0 HB ILE A 4 -3.175 -1.405 7.328 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -1.409 -0.557 5.675 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -2.198 1.004 5.782 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -3.154 -1.943 4.921 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -4.812 -1.779 5.547 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -4.088 -0.465 4.588 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -0.293 0.879 7.312 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -1.813 1.047 8.221 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -1.012 -0.538 8.113 1.00 1.00 H new ATOM 59 N PRO A 5 -4.396 2.732 6.460 1.00 1.00 N ATOM 60 CA PRO A 5 -4.638 3.840 5.535 1.00 1.00 C ATOM 61 C PRO A 5 -3.869 3.669 4.230 1.00 1.00 C ATOM 62 O PRO A 5 -2.639 3.639 4.223 1.00 1.00 O ATOM 63 CB PRO A 5 -4.137 5.072 6.294 1.00 1.00 C ATOM 64 CG PRO A 5 -4.109 4.669 7.726 1.00 1.00 C ATOM 65 CD PRO A 5 -3.834 3.196 7.739 1.00 1.00 C ATOM 0 HA PRO A 5 -5.688 3.908 5.249 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -3.146 5.369 5.950 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -4.798 5.925 6.139 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -3.337 5.214 8.269 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -5.059 4.892 8.212 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -2.766 2.987 7.808 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -4.310 2.706 8.588 1.00 1.00 H new ATOM 73 N LYS A 6 -4.600 3.554 3.126 1.00 1.00 N ATOM 74 CA LYS A 6 -3.983 3.379 1.812 1.00 1.00 C ATOM 75 C LYS A 6 -2.939 4.459 1.545 1.00 1.00 C ATOM 76 O LYS A 6 -2.835 5.434 2.288 1.00 1.00 O ATOM 77 CB LYS A 6 -5.051 3.397 0.718 1.00 1.00 C ATOM 78 CG LYS A 6 -5.724 4.750 0.545 1.00 1.00 C ATOM 79 CD LYS A 6 -6.713 4.733 -0.604 1.00 1.00 C ATOM 80 CE LYS A 6 -6.731 6.065 -1.340 1.00 1.00 C ATOM 81 NZ LYS A 6 -6.620 5.885 -2.816 1.00 1.00 N ATOM 0 H LYS A 6 -5.620 3.579 3.113 1.00 1.00 H new ATOM 0 HA LYS A 6 -3.480 2.412 1.803 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -4.595 3.104 -0.228 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -5.810 2.650 0.951 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -6.239 5.022 1.466 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -4.968 5.514 0.365 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -6.452 3.935 -1.299 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -7.711 4.512 -0.224 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -7.654 6.596 -1.107 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -5.908 6.686 -0.987 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -6.887 6.769 -3.295 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -5.640 5.640 -3.063 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -7.255 5.120 -3.121 1.00 1.00 H new ATOM 95 N TRP A 7 -2.169 4.275 0.477 1.00 1.00 N ATOM 96 CA TRP A 7 -1.131 5.232 0.113 1.00 1.00 C ATOM 97 C TRP A 7 -0.083 5.342 1.205 1.00 1.00 C ATOM 98 O TRP A 7 0.422 6.428 1.486 1.00 1.00 O ATOM 99 CB TRP A 7 -1.746 6.605 -0.162 1.00 1.00 C ATOM 100 CG TRP A 7 -2.242 6.762 -1.567 1.00 1.00 C ATOM 101 CD1 TRP A 7 -3.431 6.322 -2.069 1.00 1.00 C ATOM 102 CD2 TRP A 7 -1.558 7.402 -2.650 1.00 1.00 C ATOM 103 NE1 TRP A 7 -3.532 6.649 -3.401 1.00 1.00 N ATOM 104 CE2 TRP A 7 -2.394 7.312 -3.782 1.00 1.00 C ATOM 105 CE3 TRP A 7 -0.326 8.042 -2.777 1.00 1.00 C ATOM 106 CZ2 TRP A 7 -2.031 7.840 -5.019 1.00 1.00 C ATOM 107 CZ3 TRP A 7 0.030 8.565 -4.004 1.00 1.00 C ATOM 108 CH2 TRP A 7 -0.816 8.461 -5.110 1.00 1.00 C ATOM 0 H TRP A 7 -2.244 3.474 -0.150 1.00 1.00 H new ATOM 0 HA TRP A 7 -0.645 4.872 -0.794 1.00 1.00 H new ATOM 0 HB2 TRP A 7 -2.573 6.770 0.528 1.00 1.00 H new ATOM 0 HB3 TRP A 7 -1.003 7.376 0.042 1.00 1.00 H new ATOM 0 HD1 TRP A 7 -4.184 5.794 -1.503 1.00 1.00 H new ATOM 0 HE1 TRP A 7 -4.324 6.434 -4.006 1.00 1.00 H new ATOM 0 HE3 TRP A 7 0.339 8.127 -1.930 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 -2.685 7.762 -5.875 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 0.982 9.064 -4.111 1.00 1.00 H new ATOM 0 HH2 TRP A 7 -0.505 8.879 -6.056 1.00 1.00 H new ATOM 119 N LYS A 8 0.242 4.208 1.820 1.00 1.00 N ATOM 120 CA LYS A 8 1.236 4.176 2.887 1.00 1.00 C ATOM 121 C LYS A 8 2.069 2.899 2.813 1.00 1.00 C ATOM 122 O LYS A 8 1.695 1.942 2.140 1.00 1.00 O ATOM 123 CB LYS A 8 0.553 4.275 4.253 1.00 1.00 C ATOM 124 CG LYS A 8 0.316 5.705 4.711 1.00 1.00 C ATOM 125 CD LYS A 8 1.613 6.499 4.749 1.00 1.00 C ATOM 126 CE LYS A 8 1.617 7.511 5.885 1.00 1.00 C ATOM 127 NZ LYS A 8 2.710 7.245 6.858 1.00 1.00 N ATOM 0 H LYS A 8 -0.168 3.301 1.598 1.00 1.00 H new ATOM 0 HA LYS A 8 1.900 5.031 2.759 1.00 1.00 H new ATOM 0 HB2 LYS A 8 -0.403 3.752 4.211 1.00 1.00 H new ATOM 0 HB3 LYS A 8 1.165 3.761 4.994 1.00 1.00 H new ATOM 0 HG2 LYS A 8 -0.390 6.192 4.038 1.00 1.00 H new ATOM 0 HG3 LYS A 8 -0.139 5.701 5.702 1.00 1.00 H new ATOM 0 HD2 LYS A 8 2.455 5.817 4.866 1.00 1.00 H new ATOM 0 HD3 LYS A 8 1.752 7.016 3.800 1.00 1.00 H new ATOM 0 HE2 LYS A 8 1.730 8.515 5.477 1.00 1.00 H new ATOM 0 HE3 LYS A 8 0.657 7.483 6.400 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 2.680 7.955 7.617 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 2.588 6.296 7.267 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 3.628 7.297 6.372 1.00 1.00 H new ATOM 141 N GLY A 9 3.201 2.895 3.513 1.00 1.00 N ATOM 142 CA GLY A 9 4.069 1.733 3.513 1.00 1.00 C ATOM 143 C GLY A 9 3.349 0.469 3.946 1.00 1.00 C ATOM 144 O GLY A 9 2.584 0.483 4.913 1.00 1.00 O ATOM 0 H GLY A 9 3.531 3.676 4.080 1.00 1.00 H new ATOM 0 HA2 GLY A 9 4.478 1.590 2.513 1.00 1.00 H new ATOM 0 HA3 GLY A 9 4.912 1.913 4.180 1.00 1.00 H new ATOM 148 N CYS A 10 3.591 -0.620 3.231 1.00 1.00 N ATOM 149 CA CYS A 10 2.958 -1.893 3.548 1.00 1.00 C ATOM 150 C CYS A 10 3.993 -2.945 3.933 1.00 1.00 C ATOM 151 O CYS A 10 3.729 -4.145 3.851 1.00 1.00 O ATOM 152 CB CYS A 10 2.135 -2.385 2.353 1.00 1.00 C ATOM 153 SG CYS A 10 3.127 -2.816 0.886 1.00 1.00 S ATOM 0 H CYS A 10 4.220 -0.648 2.429 1.00 1.00 H new ATOM 0 HA CYS A 10 2.298 -1.736 4.401 1.00 1.00 H new ATOM 0 HB2 CYS A 10 1.560 -3.259 2.658 1.00 1.00 H new ATOM 0 HB3 CYS A 10 1.418 -1.612 2.078 1.00 1.00 H new ATOM 158 N VAL A 11 5.171 -2.495 4.358 1.00 1.00 N ATOM 159 CA VAL A 11 6.236 -3.404 4.756 1.00 1.00 C ATOM 160 C VAL A 11 5.788 -4.307 5.902 1.00 1.00 C ATOM 161 O VAL A 11 5.982 -3.984 7.075 1.00 1.00 O ATOM 162 CB VAL A 11 7.506 -2.633 5.178 1.00 1.00 C ATOM 163 CG1 VAL A 11 7.202 -1.686 6.327 1.00 1.00 C ATOM 164 CG2 VAL A 11 8.623 -3.596 5.552 1.00 1.00 C ATOM 0 H VAL A 11 5.410 -1.506 4.435 1.00 1.00 H new ATOM 0 HA VAL A 11 6.471 -4.019 3.888 1.00 1.00 H new ATOM 0 HB VAL A 11 7.842 -2.039 4.328 1.00 1.00 H new ATOM 0 HG11 VAL A 11 8.110 -1.153 6.609 1.00 1.00 H new ATOM 0 HG12 VAL A 11 6.442 -0.969 6.016 1.00 1.00 H new ATOM 0 HG13 VAL A 11 6.836 -2.256 7.181 1.00 1.00 H new ATOM 0 HG21 VAL A 11 9.507 -3.031 5.846 1.00 1.00 H new ATOM 0 HG22 VAL A 11 8.300 -4.223 6.383 1.00 1.00 H new ATOM 0 HG23 VAL A 11 8.863 -4.225 4.695 1.00 1.00 H new ATOM 174 N ASN A 12 5.183 -5.439 5.556 1.00 1.00 N ATOM 175 CA ASN A 12 4.707 -6.389 6.552 1.00 1.00 C ATOM 176 C ASN A 12 4.125 -7.631 5.884 1.00 1.00 C ATOM 177 O ASN A 12 2.907 -7.775 5.772 1.00 1.00 O ATOM 178 CB ASN A 12 3.650 -5.733 7.447 1.00 1.00 C ATOM 179 CG ASN A 12 3.669 -6.281 8.861 1.00 1.00 C ATOM 180 OD1 ASN A 12 4.388 -7.234 9.159 1.00 1.00 O ATOM 181 ND2 ASN A 12 2.878 -5.678 9.740 1.00 1.00 N ATOM 0 H ASN A 12 5.011 -5.720 4.591 1.00 1.00 H new ATOM 0 HA ASN A 12 5.556 -6.693 7.165 1.00 1.00 H new ATOM 0 HB2 ASN A 12 3.819 -4.657 7.475 1.00 1.00 H new ATOM 0 HB3 ASN A 12 2.662 -5.889 7.013 1.00 1.00 H new ATOM 0 HD21 ASN A 12 2.850 -6.002 10.707 1.00 1.00 H new ATOM 0 HD22 ASN A 12 2.298 -4.891 9.449 1.00 1.00 H new ATOM 188 N ARG A 13 5.006 -8.521 5.443 1.00 1.00 N ATOM 189 CA ARG A 13 4.596 -9.761 4.781 1.00 1.00 C ATOM 190 C ARG A 13 4.022 -9.499 3.388 1.00 1.00 C ATOM 191 O ARG A 13 3.549 -10.423 2.725 1.00 1.00 O ATOM 192 CB ARG A 13 3.569 -10.510 5.636 1.00 1.00 C ATOM 193 CG ARG A 13 4.041 -10.775 7.057 1.00 1.00 C ATOM 194 CD ARG A 13 5.387 -11.479 7.079 1.00 1.00 C ATOM 195 NE ARG A 13 5.302 -12.807 7.588 1.00 1.00 N ATOM 196 CZ ARG A 13 5.121 -13.862 6.825 1.00 1.00 C ATOM 197 NH1 ARG A 13 4.804 -13.749 5.542 1.00 1.00 N ATOM 198 NH2 ARG A 13 5.268 -15.025 7.369 1.00 1.00 N ATOM 0 H ARG A 13 6.016 -8.409 5.531 1.00 1.00 H new ATOM 0 HA ARG A 13 5.488 -10.377 4.665 1.00 1.00 H new ATOM 0 HB2 ARG A 13 2.646 -9.932 5.670 1.00 1.00 H new ATOM 0 HB3 ARG A 13 3.333 -11.460 5.157 1.00 1.00 H new ATOM 0 HG2 ARG A 13 4.115 -9.832 7.598 1.00 1.00 H new ATOM 0 HG3 ARG A 13 3.303 -11.385 7.578 1.00 1.00 H new ATOM 0 HD2 ARG A 13 5.795 -11.506 6.069 1.00 1.00 H new ATOM 0 HD3 ARG A 13 6.084 -10.904 7.689 1.00 1.00 H new ATOM 0 HE ARG A 13 5.386 -12.946 8.595 1.00 1.00 H new ATOM 0 HH11 ARG A 13 4.695 -12.825 5.123 1.00 1.00 H new ATOM 0 HH12 ARG A 13 4.670 -14.586 4.974 1.00 1.00 H new ATOM 0 HH21 ARG A 13 5.516 -15.099 8.356 1.00 1.00 H new ATOM 0 HH22 ARG A 13 5.136 -15.869 6.812 1.00 1.00 H new ATOM 212 N HIS A 14 4.073 -8.242 2.940 1.00 1.00 N ATOM 213 CA HIS A 14 3.567 -7.871 1.622 1.00 1.00 C ATOM 214 C HIS A 14 2.215 -8.521 1.341 1.00 1.00 C ATOM 215 O HIS A 14 2.135 -9.562 0.689 1.00 1.00 O ATOM 216 CB HIS A 14 4.575 -8.273 0.547 1.00 1.00 C ATOM 217 CG HIS A 14 5.452 -7.147 0.091 1.00 1.00 C ATOM 218 ND1 HIS A 14 5.373 -5.866 0.595 1.00 1.00 N ATOM 219 CD2 HIS A 14 6.438 -7.121 -0.833 1.00 1.00 C ATOM 220 CE1 HIS A 14 6.272 -5.102 0.005 1.00 1.00 C ATOM 221 NE2 HIS A 14 6.931 -5.838 -0.870 1.00 1.00 N ATOM 0 H HIS A 14 4.461 -7.465 3.474 1.00 1.00 H new ATOM 0 HA HIS A 14 3.429 -6.790 1.605 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.202 -9.077 0.932 1.00 1.00 H new ATOM 0 HB3 HIS A 14 4.036 -8.673 -0.312 1.00 1.00 H new ATOM 0 HD2 HIS A 14 6.776 -7.954 -1.432 1.00 1.00 H new ATOM 0 HE1 HIS A 14 6.440 -4.054 0.204 1.00 1.00 H new ATOM 0 HE2 HIS A 14 7.683 -5.509 -1.475 1.00 1.00 H new ATOM 230 N GLY A 15 1.153 -7.896 1.838 1.00 1.00 N ATOM 231 CA GLY A 15 -0.184 -8.423 1.625 1.00 1.00 C ATOM 232 C GLY A 15 -1.021 -8.456 2.891 1.00 1.00 C ATOM 233 O GLY A 15 -2.100 -9.045 2.906 1.00 1.00 O ATOM 0 H GLY A 15 1.193 -7.035 2.384 1.00 1.00 H new ATOM 0 HA2 GLY A 15 -0.692 -7.815 0.876 1.00 1.00 H new ATOM 0 HA3 GLY A 15 -0.110 -9.432 1.219 1.00 1.00 H new ATOM 237 N ASP A 16 -0.537 -7.827 3.956 1.00 1.00 N ATOM 238 CA ASP A 16 -1.259 -7.793 5.219 1.00 1.00 C ATOM 239 C ASP A 16 -2.155 -6.559 5.309 1.00 1.00 C ATOM 240 O ASP A 16 -2.678 -6.235 6.377 1.00 1.00 O ATOM 241 CB ASP A 16 -0.284 -7.808 6.393 1.00 1.00 C ATOM 242 CG ASP A 16 -0.560 -8.941 7.365 1.00 1.00 C ATOM 243 OD1 ASP A 16 -1.351 -8.733 8.306 1.00 1.00 O ATOM 244 OD2 ASP A 16 0.017 -10.032 7.183 1.00 1.00 O ATOM 0 H ASP A 16 0.355 -7.333 3.968 1.00 1.00 H new ATOM 0 HA ASP A 16 -1.888 -8.682 5.265 1.00 1.00 H new ATOM 0 HB2 ASP A 16 0.734 -7.899 6.014 1.00 1.00 H new ATOM 0 HB3 ASP A 16 -0.344 -6.857 6.922 1.00 1.00 H new ATOM 249 N CYS A 17 -2.331 -5.870 4.184 1.00 1.00 N ATOM 250 CA CYS A 17 -3.163 -4.674 4.142 1.00 1.00 C ATOM 251 C CYS A 17 -4.587 -4.984 4.604 1.00 1.00 C ATOM 252 O CYS A 17 -4.898 -6.126 4.949 1.00 1.00 O ATOM 253 CB CYS A 17 -3.180 -4.089 2.727 1.00 1.00 C ATOM 254 SG CYS A 17 -2.628 -2.354 2.633 1.00 1.00 S ATOM 0 H CYS A 17 -1.908 -6.121 3.290 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.736 -3.938 4.823 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -2.542 -4.697 2.086 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -4.192 -4.159 2.328 1.00 1.00 H new ATOM 259 N CYS A 18 -5.445 -3.968 4.618 1.00 1.00 N ATOM 260 CA CYS A 18 -6.829 -4.150 5.046 1.00 1.00 C ATOM 261 C CYS A 18 -7.610 -4.995 4.036 1.00 1.00 C ATOM 262 O CYS A 18 -7.570 -6.224 4.089 1.00 1.00 O ATOM 263 CB CYS A 18 -7.502 -2.791 5.261 1.00 1.00 C ATOM 264 SG CYS A 18 -9.299 -2.876 5.562 1.00 1.00 S ATOM 0 H CYS A 18 -5.209 -3.016 4.340 1.00 1.00 H new ATOM 0 HA CYS A 18 -6.827 -4.687 5.995 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -7.028 -2.295 6.108 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -7.322 -2.168 4.385 1.00 1.00 H new ATOM 269 N GLU A 19 -8.313 -4.339 3.117 1.00 1.00 N ATOM 270 CA GLU A 19 -9.090 -5.043 2.103 1.00 1.00 C ATOM 271 C GLU A 19 -8.164 -5.851 1.195 1.00 1.00 C ATOM 272 O GLU A 19 -7.059 -6.216 1.592 1.00 1.00 O ATOM 273 CB GLU A 19 -9.910 -4.045 1.281 1.00 1.00 C ATOM 274 CG GLU A 19 -10.618 -2.998 2.125 1.00 1.00 C ATOM 275 CD GLU A 19 -12.114 -2.966 1.878 1.00 1.00 C ATOM 276 OE1 GLU A 19 -12.824 -3.843 2.417 1.00 1.00 O ATOM 277 OE2 GLU A 19 -12.578 -2.064 1.150 1.00 1.00 O ATOM 0 H GLU A 19 -8.360 -3.322 3.054 1.00 1.00 H new ATOM 0 HA GLU A 19 -9.775 -5.731 2.598 1.00 1.00 H new ATOM 0 HB2 GLU A 19 -9.251 -3.543 0.572 1.00 1.00 H new ATOM 0 HB3 GLU A 19 -10.651 -4.591 0.697 1.00 1.00 H new ATOM 0 HG2 GLU A 19 -10.432 -3.200 3.180 1.00 1.00 H new ATOM 0 HG3 GLU A 19 -10.196 -2.016 1.909 1.00 1.00 H new ATOM 284 N GLY A 20 -8.617 -6.130 -0.023 1.00 1.00 N ATOM 285 CA GLY A 20 -7.814 -6.889 -0.953 1.00 1.00 C ATOM 286 C GLY A 20 -6.766 -6.041 -1.654 1.00 1.00 C ATOM 287 O GLY A 20 -6.457 -6.272 -2.822 1.00 1.00 O ATOM 0 H GLY A 20 -9.528 -5.842 -0.379 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -7.320 -7.702 -0.421 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -8.464 -7.345 -1.699 1.00 1.00 H new ATOM 291 N LEU A 21 -6.221 -5.062 -0.942 1.00 1.00 N ATOM 292 CA LEU A 21 -5.213 -4.182 -1.488 1.00 1.00 C ATOM 293 C LEU A 21 -3.901 -4.926 -1.713 1.00 1.00 C ATOM 294 O LEU A 21 -3.608 -5.906 -1.030 1.00 1.00 O ATOM 295 CB LEU A 21 -4.996 -3.016 -0.535 1.00 1.00 C ATOM 296 CG LEU A 21 -6.254 -2.508 0.177 1.00 1.00 C ATOM 297 CD1 LEU A 21 -6.178 -2.803 1.667 1.00 1.00 C ATOM 298 CD2 LEU A 21 -6.446 -1.017 -0.061 1.00 1.00 C ATOM 0 H LEU A 21 -6.469 -4.862 0.027 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.557 -3.810 -2.453 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -4.268 -3.315 0.219 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -4.556 -2.190 -1.093 1.00 1.00 H new ATOM 0 HG LEU A 21 -7.115 -3.033 -0.237 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -7.080 -2.435 2.157 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -6.094 -3.879 1.821 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -5.306 -2.306 2.092 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.345 -0.679 0.454 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -5.582 -0.473 0.322 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.548 -0.829 -1.130 1.00 1.00 H new ATOM 310 N GLU A 22 -3.114 -4.452 -2.674 1.00 1.00 N ATOM 311 CA GLU A 22 -1.834 -5.075 -2.991 1.00 1.00 C ATOM 312 C GLU A 22 -0.680 -4.114 -2.725 1.00 1.00 C ATOM 313 O GLU A 22 -0.867 -2.899 -2.683 1.00 1.00 O ATOM 314 CB GLU A 22 -1.806 -5.534 -4.450 1.00 1.00 C ATOM 315 CG GLU A 22 -2.560 -4.616 -5.400 1.00 1.00 C ATOM 316 CD GLU A 22 -2.716 -5.211 -6.787 1.00 1.00 C ATOM 317 OE1 GLU A 22 -1.939 -6.128 -7.128 1.00 1.00 O ATOM 318 OE2 GLU A 22 -3.610 -4.760 -7.528 1.00 1.00 O ATOM 0 H GLU A 22 -3.340 -3.639 -3.246 1.00 1.00 H new ATOM 0 HA GLU A 22 -1.716 -5.945 -2.345 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -0.769 -5.607 -4.778 1.00 1.00 H new ATOM 0 HB3 GLU A 22 -2.232 -6.535 -4.514 1.00 1.00 H new ATOM 0 HG2 GLU A 22 -3.546 -4.403 -4.987 1.00 1.00 H new ATOM 0 HG3 GLU A 22 -2.033 -3.665 -5.474 1.00 1.00 H new ATOM 325 N CYS A 23 0.507 -4.669 -2.544 1.00 1.00 N ATOM 326 CA CYS A 23 1.692 -3.872 -2.280 1.00 1.00 C ATOM 327 C CYS A 23 2.345 -3.418 -3.584 1.00 1.00 C ATOM 328 O CYS A 23 2.850 -4.237 -4.351 1.00 1.00 O ATOM 329 CB CYS A 23 2.685 -4.692 -1.457 1.00 1.00 C ATOM 330 SG CYS A 23 2.401 -4.629 0.336 1.00 1.00 S ATOM 0 H CYS A 23 0.675 -5.675 -2.576 1.00 1.00 H new ATOM 0 HA CYS A 23 1.398 -2.984 -1.720 1.00 1.00 H new ATOM 0 HB2 CYS A 23 2.640 -5.731 -1.784 1.00 1.00 H new ATOM 0 HB3 CYS A 23 3.694 -4.336 -1.666 1.00 1.00 H new ATOM 335 N TRP A 24 2.329 -2.112 -3.826 1.00 1.00 N ATOM 336 CA TRP A 24 2.920 -1.556 -5.039 1.00 1.00 C ATOM 337 C TRP A 24 4.207 -0.803 -4.719 1.00 1.00 C ATOM 338 O TRP A 24 4.270 -0.048 -3.750 1.00 1.00 O ATOM 339 CB TRP A 24 1.927 -0.629 -5.743 1.00 1.00 C ATOM 340 CG TRP A 24 0.973 -1.351 -6.644 1.00 1.00 C ATOM 341 CD1 TRP A 24 0.757 -2.700 -6.697 1.00 1.00 C ATOM 342 CD2 TRP A 24 0.104 -0.766 -7.619 1.00 1.00 C ATOM 343 NE1 TRP A 24 -0.188 -2.987 -7.645 1.00 1.00 N ATOM 344 CE2 TRP A 24 -0.603 -1.818 -8.226 1.00 1.00 C ATOM 345 CE3 TRP A 24 -0.140 0.537 -8.040 1.00 1.00 C ATOM 346 CZ2 TRP A 24 -1.544 -1.599 -9.231 1.00 1.00 C ATOM 347 CZ3 TRP A 24 -1.069 0.753 -9.035 1.00 1.00 C ATOM 348 CH2 TRP A 24 -1.765 -0.307 -9.621 1.00 1.00 C ATOM 0 H TRP A 24 1.915 -1.420 -3.201 1.00 1.00 H new ATOM 0 HA TRP A 24 3.162 -2.383 -5.707 1.00 1.00 H new ATOM 0 HB2 TRP A 24 1.360 -0.079 -4.992 1.00 1.00 H new ATOM 0 HB3 TRP A 24 2.480 0.107 -6.327 1.00 1.00 H new ATOM 0 HD1 TRP A 24 1.258 -3.432 -6.081 1.00 1.00 H new ATOM 0 HE1 TRP A 24 -0.528 -3.919 -7.880 1.00 1.00 H new ATOM 0 HE3 TRP A 24 0.390 1.366 -7.595 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 -2.079 -2.420 -9.685 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 -1.263 1.762 -9.368 1.00 1.00 H new ATOM 0 HH2 TRP A 24 -2.490 -0.103 -10.395 1.00 1.00 H new ATOM 359 N LYS A 25 5.232 -1.015 -5.540 1.00 1.00 N ATOM 360 CA LYS A 25 6.520 -0.361 -5.343 1.00 1.00 C ATOM 361 C LYS A 25 6.558 0.988 -6.045 1.00 1.00 C ATOM 362 O LYS A 25 5.891 1.195 -7.058 1.00 1.00 O ATOM 363 CB LYS A 25 7.650 -1.249 -5.868 1.00 1.00 C ATOM 364 CG LYS A 25 8.255 -2.153 -4.808 1.00 1.00 C ATOM 365 CD LYS A 25 9.484 -2.882 -5.329 1.00 1.00 C ATOM 366 CE LYS A 25 9.779 -4.132 -4.515 1.00 1.00 C ATOM 367 NZ LYS A 25 9.390 -5.372 -5.241 1.00 1.00 N ATOM 0 H LYS A 25 5.194 -1.636 -6.349 1.00 1.00 H new ATOM 0 HA LYS A 25 6.656 -0.199 -4.274 1.00 1.00 H new ATOM 0 HB2 LYS A 25 7.269 -1.864 -6.683 1.00 1.00 H new ATOM 0 HB3 LYS A 25 8.434 -0.617 -6.285 1.00 1.00 H new ATOM 0 HG2 LYS A 25 8.526 -1.560 -3.935 1.00 1.00 H new ATOM 0 HG3 LYS A 25 7.511 -2.880 -4.481 1.00 1.00 H new ATOM 0 HD2 LYS A 25 9.331 -3.155 -6.373 1.00 1.00 H new ATOM 0 HD3 LYS A 25 10.345 -2.214 -5.297 1.00 1.00 H new ATOM 0 HE2 LYS A 25 10.842 -4.168 -4.278 1.00 1.00 H new ATOM 0 HE3 LYS A 25 9.243 -4.083 -3.567 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 9.607 -6.201 -4.652 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 8.370 -5.350 -5.445 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 9.920 -5.432 -6.134 1.00 1.00 H new ATOM 381 N ARG A 26 7.346 1.909 -5.498 1.00 1.00 N ATOM 382 CA ARG A 26 7.483 3.242 -6.066 1.00 1.00 C ATOM 383 C ARG A 26 8.870 3.431 -6.666 1.00 1.00 C ATOM 384 O ARG A 26 9.881 3.276 -5.981 1.00 1.00 O ATOM 385 CB ARG A 26 7.223 4.304 -4.998 1.00 1.00 C ATOM 386 CG ARG A 26 7.229 5.727 -5.538 1.00 1.00 C ATOM 387 CD ARG A 26 6.247 5.892 -6.687 1.00 1.00 C ATOM 388 NE ARG A 26 5.748 7.262 -6.790 1.00 1.00 N ATOM 389 CZ ARG A 26 4.880 7.667 -7.710 1.00 1.00 C ATOM 390 NH1 ARG A 26 4.406 6.813 -8.609 1.00 1.00 N ATOM 391 NH2 ARG A 26 4.479 8.931 -7.731 1.00 1.00 N ATOM 0 H ARG A 26 7.902 1.753 -4.657 1.00 1.00 H new ATOM 0 HA ARG A 26 6.744 3.353 -6.860 1.00 1.00 H new ATOM 0 HB2 ARG A 26 6.259 4.107 -4.529 1.00 1.00 H new ATOM 0 HB3 ARG A 26 7.981 4.217 -4.219 1.00 1.00 H new ATOM 0 HG2 ARG A 26 6.974 6.422 -4.738 1.00 1.00 H new ATOM 0 HG3 ARG A 26 8.233 5.985 -5.876 1.00 1.00 H new ATOM 0 HD2 ARG A 26 6.733 5.612 -7.622 1.00 1.00 H new ATOM 0 HD3 ARG A 26 5.408 5.210 -6.547 1.00 1.00 H new ATOM 0 HE ARG A 26 6.087 7.948 -6.115 1.00 1.00 H new ATOM 0 HH11 ARG A 26 4.708 5.839 -8.596 1.00 1.00 H new ATOM 0 HH12 ARG A 26 3.740 7.131 -9.313 1.00 1.00 H new ATOM 0 HH21 ARG A 26 4.837 9.591 -7.041 1.00 1.00 H new ATOM 0 HH22 ARG A 26 3.812 9.243 -8.437 1.00 1.00 H new ATOM 405 N ARG A 27 8.912 3.760 -7.951 1.00 1.00 N ATOM 406 CA ARG A 27 10.170 3.967 -8.656 1.00 1.00 C ATOM 407 C ARG A 27 11.123 4.843 -7.844 1.00 1.00 C ATOM 408 O ARG A 27 12.325 4.587 -7.794 1.00 1.00 O ATOM 409 CB ARG A 27 9.905 4.609 -10.018 1.00 1.00 C ATOM 410 CG ARG A 27 8.882 3.861 -10.860 1.00 1.00 C ATOM 411 CD ARG A 27 9.246 2.392 -11.006 1.00 1.00 C ATOM 412 NE ARG A 27 9.038 1.911 -12.372 1.00 1.00 N ATOM 413 CZ ARG A 27 9.346 0.681 -12.778 1.00 1.00 C ATOM 414 NH1 ARG A 27 9.873 -0.187 -11.930 1.00 1.00 N ATOM 415 NH2 ARG A 27 9.124 0.330 -14.036 1.00 1.00 N ATOM 0 H ARG A 27 8.082 3.890 -8.530 1.00 1.00 H new ATOM 0 HA ARG A 27 10.642 2.995 -8.798 1.00 1.00 H new ATOM 0 HB2 ARG A 27 9.559 5.632 -9.866 1.00 1.00 H new ATOM 0 HB3 ARG A 27 10.843 4.668 -10.570 1.00 1.00 H new ATOM 0 HG2 ARG A 27 7.897 3.949 -10.401 1.00 1.00 H new ATOM 0 HG3 ARG A 27 8.816 4.320 -11.846 1.00 1.00 H new ATOM 0 HD2 ARG A 27 10.289 2.247 -10.725 1.00 1.00 H new ATOM 0 HD3 ARG A 27 8.645 1.799 -10.317 1.00 1.00 H new ATOM 0 HE ARG A 27 8.634 2.555 -13.052 1.00 1.00 H new ATOM 0 HH11 ARG A 27 10.044 0.085 -10.962 1.00 1.00 H new ATOM 0 HH12 ARG A 27 10.108 -1.129 -12.244 1.00 1.00 H new ATOM 0 HH21 ARG A 27 8.719 1.001 -14.689 1.00 1.00 H new ATOM 0 HH22 ARG A 27 9.358 -0.611 -14.352 1.00 1.00 H new ATOM 429 N ARG A 28 10.576 5.875 -7.212 1.00 1.00 N ATOM 430 CA ARG A 28 11.374 6.787 -6.402 1.00 1.00 C ATOM 431 C ARG A 28 11.398 6.344 -4.943 1.00 1.00 C ATOM 432 O ARG A 28 12.390 5.793 -4.468 1.00 1.00 O ATOM 433 CB ARG A 28 10.823 8.209 -6.507 1.00 1.00 C ATOM 434 CG ARG A 28 11.384 8.995 -7.683 1.00 1.00 C ATOM 435 CD ARG A 28 11.515 10.475 -7.353 1.00 1.00 C ATOM 436 NE ARG A 28 11.089 11.322 -8.463 1.00 1.00 N ATOM 437 CZ ARG A 28 11.710 11.369 -9.640 1.00 1.00 C ATOM 438 NH1 ARG A 28 12.782 10.620 -9.863 1.00 1.00 N ATOM 439 NH2 ARG A 28 11.256 12.170 -10.596 1.00 1.00 N ATOM 0 H ARG A 28 9.582 6.101 -7.245 1.00 1.00 H new ATOM 0 HA ARG A 28 12.395 6.771 -6.782 1.00 1.00 H new ATOM 0 HB2 ARG A 28 9.738 8.163 -6.596 1.00 1.00 H new ATOM 0 HB3 ARG A 28 11.045 8.745 -5.584 1.00 1.00 H new ATOM 0 HG2 ARG A 28 12.360 8.595 -7.957 1.00 1.00 H new ATOM 0 HG3 ARG A 28 10.734 8.870 -8.549 1.00 1.00 H new ATOM 0 HD2 ARG A 28 10.916 10.704 -6.471 1.00 1.00 H new ATOM 0 HD3 ARG A 28 12.552 10.700 -7.102 1.00 1.00 H new ATOM 0 HE ARG A 28 10.268 11.912 -8.329 1.00 1.00 H new ATOM 0 HH11 ARG A 28 13.135 10.004 -9.131 1.00 1.00 H new ATOM 0 HH12 ARG A 28 13.253 10.660 -10.767 1.00 1.00 H new ATOM 0 HH21 ARG A 28 10.433 12.748 -10.428 1.00 1.00 H new ATOM 0 HH22 ARG A 28 11.730 12.207 -11.498 1.00 1.00 H new ATOM 453 N SER A 29 10.296 6.586 -4.239 1.00 1.00 N ATOM 454 CA SER A 29 10.188 6.212 -2.835 1.00 1.00 C ATOM 455 C SER A 29 10.156 4.695 -2.670 1.00 1.00 C ATOM 456 O SER A 29 10.289 3.950 -3.639 1.00 1.00 O ATOM 457 CB SER A 29 8.935 6.835 -2.210 1.00 1.00 C ATOM 458 OG SER A 29 8.143 7.481 -3.191 1.00 1.00 O ATOM 0 H SER A 29 9.465 7.040 -4.619 1.00 1.00 H new ATOM 0 HA SER A 29 11.069 6.593 -2.319 1.00 1.00 H new ATOM 0 HB2 SER A 29 8.348 6.061 -1.716 1.00 1.00 H new ATOM 0 HB3 SER A 29 9.226 7.552 -1.443 1.00 1.00 H new ATOM 0 HG SER A 29 8.572 8.321 -3.457 1.00 1.00 H new ATOM 464 N PHE A 30 9.978 4.246 -1.432 1.00 1.00 N ATOM 465 CA PHE A 30 9.927 2.824 -1.128 1.00 1.00 C ATOM 466 C PHE A 30 8.640 2.198 -1.676 1.00 1.00 C ATOM 467 O PHE A 30 8.116 2.641 -2.702 1.00 1.00 O ATOM 468 CB PHE A 30 10.027 2.623 0.384 1.00 1.00 C ATOM 469 CG PHE A 30 10.744 1.372 0.781 1.00 1.00 C ATOM 470 CD1 PHE A 30 11.933 1.007 0.173 1.00 1.00 C ATOM 471 CD2 PHE A 30 10.226 0.557 1.767 1.00 1.00 C ATOM 472 CE1 PHE A 30 12.591 -0.147 0.545 1.00 1.00 C ATOM 473 CE2 PHE A 30 10.878 -0.596 2.144 1.00 1.00 C ATOM 474 CZ PHE A 30 12.064 -0.949 1.528 1.00 1.00 C ATOM 0 H PHE A 30 9.866 4.852 -0.619 1.00 1.00 H new ATOM 0 HA PHE A 30 10.769 2.326 -1.609 1.00 1.00 H new ATOM 0 HB2 PHE A 30 10.540 3.479 0.822 1.00 1.00 H new ATOM 0 HB3 PHE A 30 9.022 2.604 0.806 1.00 1.00 H new ATOM 0 HD1 PHE A 30 12.350 1.633 -0.602 1.00 1.00 H new ATOM 0 HD2 PHE A 30 9.298 0.827 2.249 1.00 1.00 H new ATOM 0 HE1 PHE A 30 13.519 -0.419 0.064 1.00 1.00 H new ATOM 0 HE2 PHE A 30 10.463 -1.223 2.919 1.00 1.00 H new ATOM 0 HZ PHE A 30 12.576 -1.854 1.819 1.00 1.00 H new ATOM 484 N GLU A 31 8.134 1.167 -0.999 1.00 1.00 N ATOM 485 CA GLU A 31 6.911 0.500 -1.432 1.00 1.00 C ATOM 486 C GLU A 31 5.686 1.179 -0.831 1.00 1.00 C ATOM 487 O GLU A 31 5.809 2.107 -0.034 1.00 1.00 O ATOM 488 CB GLU A 31 6.939 -0.971 -1.032 1.00 1.00 C ATOM 489 CG GLU A 31 8.313 -1.609 -1.145 1.00 1.00 C ATOM 490 CD GLU A 31 8.250 -3.122 -1.230 1.00 1.00 C ATOM 491 OE1 GLU A 31 7.518 -3.635 -2.105 1.00 1.00 O ATOM 492 OE2 GLU A 31 8.930 -3.792 -0.427 1.00 1.00 O ATOM 0 H GLU A 31 8.551 0.779 -0.153 1.00 1.00 H new ATOM 0 HA GLU A 31 6.851 0.571 -2.518 1.00 1.00 H new ATOM 0 HB2 GLU A 31 6.588 -1.066 -0.005 1.00 1.00 H new ATOM 0 HB3 GLU A 31 6.239 -1.522 -1.660 1.00 1.00 H new ATOM 0 HG2 GLU A 31 8.818 -1.220 -2.029 1.00 1.00 H new ATOM 0 HG3 GLU A 31 8.914 -1.322 -0.282 1.00 1.00 H new ATOM 499 N VAL A 32 4.502 0.712 -1.215 1.00 1.00 N ATOM 500 CA VAL A 32 3.259 1.283 -0.709 1.00 1.00 C ATOM 501 C VAL A 32 2.055 0.431 -1.101 1.00 1.00 C ATOM 502 O VAL A 32 2.017 -0.142 -2.187 1.00 1.00 O ATOM 503 CB VAL A 32 3.054 2.720 -1.231 1.00 1.00 C ATOM 504 CG1 VAL A 32 2.950 2.731 -2.748 1.00 1.00 C ATOM 505 CG2 VAL A 32 1.818 3.349 -0.600 1.00 1.00 C ATOM 0 H VAL A 32 4.377 -0.058 -1.873 1.00 1.00 H new ATOM 0 HA VAL A 32 3.339 1.304 0.378 1.00 1.00 H new ATOM 0 HB VAL A 32 3.922 3.315 -0.946 1.00 1.00 H new ATOM 0 HG11 VAL A 32 2.806 3.754 -3.095 1.00 1.00 H new ATOM 0 HG12 VAL A 32 3.867 2.327 -3.178 1.00 1.00 H new ATOM 0 HG13 VAL A 32 2.103 2.119 -3.059 1.00 1.00 H new ATOM 0 HG21 VAL A 32 1.691 4.362 -0.981 1.00 1.00 H new ATOM 0 HG22 VAL A 32 0.939 2.754 -0.850 1.00 1.00 H new ATOM 0 HG23 VAL A 32 1.939 3.381 0.483 1.00 1.00 H new ATOM 515 N CYS A 33 1.071 0.364 -0.210 1.00 1.00 N ATOM 516 CA CYS A 33 -0.138 -0.402 -0.462 1.00 1.00 C ATOM 517 C CYS A 33 -1.026 0.302 -1.469 1.00 1.00 C ATOM 518 O CYS A 33 -0.982 1.527 -1.598 1.00 1.00 O ATOM 519 CB CYS A 33 -0.894 -0.632 0.838 1.00 1.00 C ATOM 520 SG CYS A 33 -1.119 -2.389 1.275 1.00 1.00 S ATOM 0 H CYS A 33 1.090 0.834 0.695 1.00 1.00 H new ATOM 0 HA CYS A 33 0.150 -1.367 -0.880 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -0.361 -0.134 1.648 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.874 -0.160 0.763 1.00 1.00 H new ATOM 525 N VAL A 34 -1.839 -0.462 -2.183 1.00 1.00 N ATOM 526 CA VAL A 34 -2.746 0.092 -3.179 1.00 1.00 C ATOM 527 C VAL A 34 -4.043 -0.705 -3.260 1.00 1.00 C ATOM 528 O VAL A 34 -4.021 -1.937 -3.238 1.00 1.00 O ATOM 529 CB VAL A 34 -2.083 0.142 -4.570 1.00 1.00 C ATOM 530 CG1 VAL A 34 -1.652 -1.245 -5.008 1.00 1.00 C ATOM 531 CG2 VAL A 34 -3.023 0.761 -5.594 1.00 1.00 C ATOM 0 H VAL A 34 -1.889 -1.477 -2.090 1.00 1.00 H new ATOM 0 HA VAL A 34 -2.982 1.108 -2.862 1.00 1.00 H new ATOM 0 HB VAL A 34 -1.195 0.770 -4.501 1.00 1.00 H new ATOM 0 HG11 VAL A 34 -1.187 -1.188 -5.992 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -0.936 -1.647 -4.291 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -2.523 -1.898 -5.056 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -2.534 0.786 -6.568 1.00 1.00 H new ATOM 0 HG22 VAL A 34 -3.933 0.165 -5.660 1.00 1.00 H new ATOM 0 HG23 VAL A 34 -3.276 1.776 -5.289 1.00 1.00 H new ATOM 541 N PRO A 35 -5.194 -0.019 -3.353 1.00 1.00 N ATOM 542 CA PRO A 35 -6.503 -0.668 -3.436 1.00 1.00 C ATOM 543 C PRO A 35 -6.638 -1.551 -4.671 1.00 1.00 C ATOM 544 O PRO A 35 -6.089 -1.241 -5.731 1.00 1.00 O ATOM 545 CB PRO A 35 -7.477 0.507 -3.519 1.00 1.00 C ATOM 546 CG PRO A 35 -6.654 1.627 -4.034 1.00 1.00 C ATOM 547 CD PRO A 35 -5.325 1.439 -3.382 1.00 1.00 C ATOM 0 HA PRO A 35 -6.680 -1.331 -2.589 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -8.311 0.287 -4.185 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -7.902 0.741 -2.543 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -6.572 1.594 -5.120 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.090 2.592 -3.777 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -4.523 1.908 -3.952 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.299 1.869 -2.381 1.00 1.00 H new ATOM 555 N LYS A 36 -7.371 -2.651 -4.532 1.00 1.00 N ATOM 556 CA LYS A 36 -7.581 -3.574 -5.630 1.00 1.00 C ATOM 557 C LYS A 36 -8.375 -2.898 -6.755 1.00 1.00 C ATOM 558 O LYS A 36 -8.046 -1.785 -7.162 1.00 1.00 O ATOM 559 CB LYS A 36 -8.299 -4.822 -5.107 1.00 1.00 C ATOM 560 CG LYS A 36 -9.647 -4.527 -4.469 1.00 1.00 C ATOM 561 CD LYS A 36 -9.610 -4.726 -2.962 1.00 1.00 C ATOM 562 CE LYS A 36 -10.983 -4.530 -2.340 1.00 1.00 C ATOM 563 NZ LYS A 36 -11.438 -3.115 -2.432 1.00 1.00 N ATOM 0 H LYS A 36 -7.830 -2.922 -3.662 1.00 1.00 H new ATOM 0 HA LYS A 36 -6.620 -3.874 -6.047 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -8.442 -5.521 -5.931 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -7.661 -5.318 -4.375 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -9.940 -3.501 -4.694 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -10.406 -5.178 -4.904 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -9.246 -5.728 -2.735 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -8.905 -4.023 -2.518 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -11.704 -5.176 -2.841 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -10.954 -4.835 -1.294 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -12.338 -3.006 -1.923 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -10.722 -2.492 -2.007 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -11.572 -2.858 -3.431 1.00 1.00 H new ATOM 577 N THR A 37 -9.418 -3.561 -7.251 1.00 1.00 N ATOM 578 CA THR A 37 -10.235 -3.000 -8.320 1.00 1.00 C ATOM 579 C THR A 37 -11.063 -1.821 -7.811 1.00 1.00 C ATOM 580 O THR A 37 -11.535 -1.831 -6.675 1.00 1.00 O ATOM 581 CB THR A 37 -11.160 -4.074 -8.897 1.00 1.00 C ATOM 582 OG1 THR A 37 -10.412 -5.185 -9.356 1.00 1.00 O ATOM 583 CG2 THR A 37 -12.004 -3.580 -10.051 1.00 1.00 C ATOM 0 H THR A 37 -9.715 -4.483 -6.930 1.00 1.00 H new ATOM 0 HA THR A 37 -9.568 -2.642 -9.104 1.00 1.00 H new ATOM 0 HB THR A 37 -11.823 -4.355 -8.078 1.00 1.00 H new ATOM 0 HG1 THR A 37 -11.021 -5.861 -9.720 1.00 1.00 H new ATOM 0 HG21 THR A 37 -12.636 -4.391 -10.413 1.00 1.00 H new ATOM 0 HG22 THR A 37 -12.630 -2.753 -9.716 1.00 1.00 H new ATOM 0 HG23 THR A 37 -11.354 -3.239 -10.857 1.00 1.00 H new ATOM 591 N PRO A 38 -11.251 -0.785 -8.649 1.00 1.00 N ATOM 592 CA PRO A 38 -12.020 0.388 -8.284 1.00 1.00 C ATOM 593 C PRO A 38 -13.508 0.242 -8.594 1.00 1.00 C ATOM 594 O PRO A 38 -14.357 0.507 -7.741 1.00 1.00 O ATOM 595 CB PRO A 38 -11.391 1.480 -9.137 1.00 1.00 C ATOM 596 CG PRO A 38 -10.846 0.785 -10.343 1.00 1.00 C ATOM 597 CD PRO A 38 -10.737 -0.680 -10.014 1.00 1.00 C ATOM 0 HA PRO A 38 -11.988 0.586 -7.213 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -12.129 2.232 -9.418 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -10.601 1.997 -8.592 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -11.501 0.937 -11.201 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -9.870 1.191 -10.611 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -11.320 -1.287 -10.706 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -9.705 -1.026 -10.078 1.00 1.00 H new ATOM 605 N LYS A 39 -13.821 -0.179 -9.817 1.00 1.00 N ATOM 606 CA LYS A 39 -15.208 -0.357 -10.233 1.00 1.00 C ATOM 607 C LYS A 39 -15.947 -1.303 -9.291 1.00 1.00 C ATOM 608 O LYS A 39 -15.646 -2.494 -9.234 1.00 1.00 O ATOM 609 CB LYS A 39 -15.269 -0.893 -11.663 1.00 1.00 C ATOM 610 CG LYS A 39 -14.303 -0.205 -12.616 1.00 1.00 C ATOM 611 CD LYS A 39 -14.984 0.174 -13.922 1.00 1.00 C ATOM 612 CE LYS A 39 -16.003 1.277 -13.718 1.00 1.00 C ATOM 613 NZ LYS A 39 -16.707 1.623 -14.983 1.00 1.00 N ATOM 0 H LYS A 39 -13.133 -0.403 -10.536 1.00 1.00 H new ATOM 0 HA LYS A 39 -15.697 0.616 -10.195 1.00 1.00 H new ATOM 0 HB2 LYS A 39 -15.054 -1.961 -11.651 1.00 1.00 H new ATOM 0 HB3 LYS A 39 -16.284 -0.777 -12.042 1.00 1.00 H new ATOM 0 HG2 LYS A 39 -13.898 0.689 -12.143 1.00 1.00 H new ATOM 0 HG3 LYS A 39 -13.461 -0.866 -12.822 1.00 1.00 H new ATOM 0 HD2 LYS A 39 -14.234 0.499 -14.643 1.00 1.00 H new ATOM 0 HD3 LYS A 39 -15.475 -0.702 -14.345 1.00 1.00 H new ATOM 0 HE2 LYS A 39 -16.732 0.964 -12.971 1.00 1.00 H new ATOM 0 HE3 LYS A 39 -15.505 2.164 -13.326 1.00 1.00 H new ATOM 0 HZ1 LYS A 39 -17.395 2.381 -14.801 1.00 1.00 H new ATOM 0 HZ2 LYS A 39 -16.015 1.946 -15.688 1.00 1.00 H new ATOM 0 HZ3 LYS A 39 -17.204 0.784 -15.345 1.00 1.00 H new ATOM 627 N THR A 40 -16.914 -0.764 -8.556 1.00 1.00 N ATOM 628 CA THR A 40 -17.696 -1.562 -7.618 1.00 1.00 C ATOM 629 C THR A 40 -19.075 -0.946 -7.401 1.00 1.00 C ATOM 630 O THR A 40 -19.872 -1.536 -6.642 1.00 1.00 O ATOM 631 CB THR A 40 -16.962 -1.681 -6.281 1.00 1.00 C ATOM 632 OG1 THR A 40 -17.737 -2.409 -5.349 1.00 1.00 O ATOM 633 CG2 THR A 40 -16.630 -0.342 -5.657 1.00 1.00 C ATOM 634 OXT THR A 40 -19.345 0.119 -7.991 1.00 1.00 O ATOM 0 H THR A 40 -17.175 0.221 -8.591 1.00 1.00 H new ATOM 0 HA THR A 40 -17.824 -2.557 -8.043 1.00 1.00 H new ATOM 0 HB THR A 40 -16.029 -2.197 -6.509 1.00 1.00 H new ATOM 0 HG1 THR A 40 -18.684 -2.347 -5.592 1.00 1.00 H new ATOM 0 HG21 THR A 40 -16.111 -0.500 -4.712 1.00 1.00 H new ATOM 0 HG22 THR A 40 -15.990 0.225 -6.332 1.00 1.00 H new ATOM 0 HG23 THR A 40 -17.550 0.214 -5.477 1.00 1.00 H new TER 642 THR A 40