USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 461 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.0023) USER MOD Single : A 2 SER OG : rot -62:sc= 0.866 USER MOD Single : A 4 THR OG1 : rot -150:sc= -1.46 USER MOD Single : A 8 SER OG : rot 90:sc= -1.06 USER MOD Single : A 12 TYR OH : rot -97:sc= 0.00408 USER MOD Single : A 13 GLN : amide:sc= -2.54 K(o=-2.5,f=-14!) USER MOD Single : A 16 GLN : amide:sc= -2.76 K(o=-2.8,f=-9.2!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.0117 X(o=-0.012,f=-0.012) USER MOD Single : A 37 HIS : no HD1:sc= -2.93 X(o=-2.9,f=-3.2) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 142:sc= -1.21 USER MOD Single : A 54 SER OG : rot 180:sc= 0.00248 USER MOD Single : A 55 THR OG1 : rot -82:sc= 0.152 USER MOD Single : A 57 GLN : amide:sc= -3.12! C(o=-3.1!,f=-2.9!) USER MOD Single : A 60 THR OG1 : rot 85:sc= 0.37 USER MOD Single : A 61 THR OG1 : rot -140:sc= -0.122 USER MOD Single : A 65 TYR OH : rot 22:sc= -2! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.147 -11.199 7.315 1.00 0.00 N ATOM 2 CA GLY A 1 -14.938 -9.725 7.328 1.00 0.00 C ATOM 3 C GLY A 1 -13.854 -9.286 6.363 1.00 0.00 C ATOM 4 O GLY A 1 -12.681 -9.611 6.548 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.897 -11.449 7.990 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.426 -11.502 6.360 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.264 -11.677 7.586 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.873 -9.226 7.072 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.673 -9.407 8.336 1.00 0.00 H new ATOM 10 N SER A 2 -14.247 -8.547 5.331 1.00 0.00 N ATOM 11 CA SER A 2 -13.300 -8.066 4.332 1.00 0.00 C ATOM 12 C SER A 2 -12.619 -9.235 3.626 1.00 0.00 C ATOM 13 O SER A 2 -11.407 -9.422 3.738 1.00 0.00 O ATOM 14 CB SER A 2 -12.251 -7.163 4.985 1.00 0.00 C ATOM 15 OG SER A 2 -11.195 -6.873 4.085 1.00 0.00 O ATOM 0 H SER A 2 -15.214 -8.268 5.165 1.00 0.00 H new ATOM 0 HA SER A 2 -13.851 -7.488 3.590 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.719 -6.235 5.312 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.851 -7.649 5.875 1.00 0.00 H new ATOM 0 HG SER A 2 -10.736 -7.704 3.841 1.00 0.00 H new ATOM 21 N HIS A 3 -13.408 -10.021 2.901 1.00 0.00 N ATOM 22 CA HIS A 3 -12.883 -11.175 2.181 1.00 0.00 C ATOM 23 C HIS A 3 -13.380 -11.193 0.738 1.00 0.00 C ATOM 24 O HIS A 3 -13.870 -12.213 0.251 1.00 0.00 O ATOM 25 CB HIS A 3 -13.284 -12.468 2.891 1.00 0.00 C ATOM 26 CG HIS A 3 -12.321 -12.887 3.957 1.00 0.00 C ATOM 27 ND1 HIS A 3 -12.582 -12.752 5.304 1.00 0.00 N ATOM 28 CD2 HIS A 3 -11.088 -13.441 3.869 1.00 0.00 C ATOM 29 CE1 HIS A 3 -11.552 -13.203 5.998 1.00 0.00 C ATOM 30 NE2 HIS A 3 -10.633 -13.627 5.151 1.00 0.00 N ATOM 0 H HIS A 3 -14.413 -9.880 2.797 1.00 0.00 H new ATOM 0 HA HIS A 3 -11.796 -11.099 2.166 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -14.271 -12.338 3.335 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -13.368 -13.267 2.154 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -10.561 -13.690 2.960 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -11.475 -13.222 7.075 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -9.731 -14.028 5.407 1.00 0.00 H new ATOM 39 N THR A 4 -13.247 -10.059 0.056 1.00 0.00 N ATOM 40 CA THR A 4 -13.676 -9.945 -1.336 1.00 0.00 C ATOM 41 C THR A 4 -13.179 -8.636 -1.954 1.00 0.00 C ATOM 42 O THR A 4 -12.407 -8.654 -2.913 1.00 0.00 O ATOM 43 CB THR A 4 -15.209 -10.056 -1.463 1.00 0.00 C ATOM 44 OG1 THR A 4 -15.735 -8.994 -2.240 1.00 0.00 O ATOM 45 CG2 THR A 4 -15.949 -10.058 -0.138 1.00 0.00 C ATOM 0 H THR A 4 -12.846 -9.205 0.444 1.00 0.00 H new ATOM 0 HA THR A 4 -13.234 -10.776 -1.886 1.00 0.00 H new ATOM 0 HB THR A 4 -15.368 -11.022 -1.942 1.00 0.00 H new ATOM 0 HG1 THR A 4 -16.645 -8.788 -1.940 1.00 0.00 H new ATOM 0 HG21 THR A 4 -17.021 -10.139 -0.320 1.00 0.00 H new ATOM 0 HG22 THR A 4 -15.618 -10.905 0.462 1.00 0.00 H new ATOM 0 HG23 THR A 4 -15.741 -9.131 0.396 1.00 0.00 H new ATOM 53 N PRO A 5 -13.609 -7.480 -1.415 1.00 0.00 N ATOM 54 CA PRO A 5 -13.190 -6.172 -1.930 1.00 0.00 C ATOM 55 C PRO A 5 -11.726 -5.873 -1.623 1.00 0.00 C ATOM 56 O PRO A 5 -11.094 -6.569 -0.828 1.00 0.00 O ATOM 57 CB PRO A 5 -14.102 -5.190 -1.193 1.00 0.00 C ATOM 58 CG PRO A 5 -14.463 -5.888 0.072 1.00 0.00 C ATOM 59 CD PRO A 5 -14.528 -7.352 -0.267 1.00 0.00 C ATOM 0 HA PRO A 5 -13.272 -6.116 -3.015 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -13.591 -4.248 -0.994 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -14.988 -4.954 -1.782 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.720 -5.700 0.847 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -15.420 -5.533 0.454 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -14.212 -7.973 0.571 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -15.541 -7.659 -0.527 1.00 0.00 H new ATOM 67 N ASP A 6 -11.192 -4.835 -2.259 1.00 0.00 N ATOM 68 CA ASP A 6 -9.799 -4.446 -2.052 1.00 0.00 C ATOM 69 C ASP A 6 -9.710 -3.069 -1.402 1.00 0.00 C ATOM 70 O ASP A 6 -10.565 -2.212 -1.621 1.00 0.00 O ATOM 71 CB ASP A 6 -9.046 -4.443 -3.385 1.00 0.00 C ATOM 72 CG ASP A 6 -9.804 -3.712 -4.475 1.00 0.00 C ATOM 73 OD1 ASP A 6 -10.613 -4.359 -5.172 1.00 0.00 O ATOM 74 OD2 ASP A 6 -9.588 -2.492 -4.633 1.00 0.00 O ATOM 0 H ASP A 6 -11.700 -4.249 -2.921 1.00 0.00 H new ATOM 0 HA ASP A 6 -9.339 -5.174 -1.384 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -8.071 -3.975 -3.248 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -8.865 -5.471 -3.699 1.00 0.00 H new ATOM 79 N GLU A 7 -8.668 -2.865 -0.601 1.00 0.00 N ATOM 80 CA GLU A 7 -8.469 -1.586 0.083 1.00 0.00 C ATOM 81 C GLU A 7 -6.990 -1.213 0.109 1.00 0.00 C ATOM 82 O GLU A 7 -6.129 -2.076 0.283 1.00 0.00 O ATOM 83 CB GLU A 7 -9.014 -1.657 1.511 1.00 0.00 C ATOM 84 CG GLU A 7 -8.584 -2.904 2.266 1.00 0.00 C ATOM 85 CD GLU A 7 -9.427 -3.157 3.500 1.00 0.00 C ATOM 86 OE1 GLU A 7 -10.649 -2.904 3.446 1.00 0.00 O ATOM 87 OE2 GLU A 7 -8.866 -3.608 4.521 1.00 0.00 O ATOM 0 H GLU A 7 -7.950 -3.564 -0.409 1.00 0.00 H new ATOM 0 HA GLU A 7 -9.012 -0.817 -0.467 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.682 -0.777 2.062 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.103 -1.620 1.477 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -8.649 -3.767 1.603 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.539 -2.805 2.558 1.00 0.00 H new ATOM 94 N SER A 8 -6.698 0.072 -0.072 1.00 0.00 N ATOM 95 CA SER A 8 -5.313 0.539 -0.075 1.00 0.00 C ATOM 96 C SER A 8 -5.066 1.600 0.998 1.00 0.00 C ATOM 97 O SER A 8 -5.939 2.418 1.311 1.00 0.00 O ATOM 98 CB SER A 8 -4.946 1.098 -1.451 1.00 0.00 C ATOM 99 OG SER A 8 -5.103 0.114 -2.460 1.00 0.00 O ATOM 0 H SER A 8 -7.394 0.803 -0.217 1.00 0.00 H new ATOM 0 HA SER A 8 -4.680 -0.319 0.152 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.575 1.959 -1.677 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.915 1.451 -1.440 1.00 0.00 H new ATOM 0 HG SER A 8 -6.013 0.158 -2.821 1.00 0.00 H new ATOM 105 N PHE A 9 -3.855 1.579 1.547 1.00 0.00 N ATOM 106 CA PHE A 9 -3.449 2.528 2.574 1.00 0.00 C ATOM 107 C PHE A 9 -2.107 3.138 2.206 1.00 0.00 C ATOM 108 O PHE A 9 -1.158 2.424 1.868 1.00 0.00 O ATOM 109 CB PHE A 9 -3.360 1.848 3.946 1.00 0.00 C ATOM 110 CG PHE A 9 -2.988 0.398 3.869 1.00 0.00 C ATOM 111 CD1 PHE A 9 -3.889 -0.533 3.378 1.00 0.00 C ATOM 112 CD2 PHE A 9 -1.738 -0.032 4.278 1.00 0.00 C ATOM 113 CE1 PHE A 9 -3.548 -1.867 3.295 1.00 0.00 C ATOM 114 CE2 PHE A 9 -1.392 -1.364 4.201 1.00 0.00 C ATOM 115 CZ PHE A 9 -2.299 -2.283 3.707 1.00 0.00 C ATOM 0 H PHE A 9 -3.132 0.906 1.293 1.00 0.00 H new ATOM 0 HA PHE A 9 -4.201 3.315 2.634 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.624 2.372 4.556 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.320 1.943 4.453 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.869 -0.211 3.057 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.026 0.684 4.662 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.257 -2.584 2.908 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.415 -1.689 4.526 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.030 -3.327 3.644 1.00 0.00 H new ATOM 125 N LEU A 10 -2.031 4.457 2.270 1.00 0.00 N ATOM 126 CA LEU A 10 -0.796 5.156 1.945 1.00 0.00 C ATOM 127 C LEU A 10 0.018 5.374 3.213 1.00 0.00 C ATOM 128 O LEU A 10 -0.462 5.978 4.172 1.00 0.00 O ATOM 129 CB LEU A 10 -1.103 6.483 1.251 1.00 0.00 C ATOM 130 CG LEU A 10 -0.301 6.723 -0.030 1.00 0.00 C ATOM 131 CD1 LEU A 10 -0.609 8.096 -0.607 1.00 0.00 C ATOM 132 CD2 LEU A 10 1.189 6.576 0.244 1.00 0.00 C ATOM 0 H LEU A 10 -2.804 5.064 2.542 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.208 4.549 1.257 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.166 6.518 1.012 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.906 7.298 1.947 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.592 5.974 -0.766 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.029 8.247 -1.517 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.672 8.163 -0.839 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.348 8.864 0.121 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.747 6.749 -0.676 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.494 7.304 0.996 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.394 5.570 0.609 1.00 0.00 H new ATOM 144 N CYS A 11 1.238 4.845 3.228 1.00 0.00 N ATOM 145 CA CYS A 11 2.096 4.951 4.405 1.00 0.00 C ATOM 146 C CYS A 11 3.176 6.012 4.249 1.00 0.00 C ATOM 147 O CYS A 11 3.704 6.242 3.160 1.00 0.00 O ATOM 148 CB CYS A 11 2.723 3.594 4.725 1.00 0.00 C ATOM 149 SG CYS A 11 1.700 2.552 5.820 1.00 0.00 S ATOM 0 H CYS A 11 1.653 4.342 2.444 1.00 0.00 H new ATOM 0 HA CYS A 11 1.464 5.264 5.236 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.903 3.058 3.793 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.694 3.754 5.194 1.00 0.00 H new ATOM 154 N TYR A 12 3.479 6.656 5.369 1.00 0.00 N ATOM 155 CA TYR A 12 4.479 7.716 5.426 1.00 0.00 C ATOM 156 C TYR A 12 5.715 7.270 6.200 1.00 0.00 C ATOM 157 O TYR A 12 5.649 7.073 7.411 1.00 0.00 O ATOM 158 CB TYR A 12 3.880 8.931 6.129 1.00 0.00 C ATOM 159 CG TYR A 12 4.618 10.221 5.863 1.00 0.00 C ATOM 160 CD1 TYR A 12 4.459 10.909 4.667 1.00 0.00 C ATOM 161 CD2 TYR A 12 5.476 10.749 6.817 1.00 0.00 C ATOM 162 CE1 TYR A 12 5.136 12.090 4.429 1.00 0.00 C ATOM 163 CE2 TYR A 12 6.157 11.930 6.587 1.00 0.00 C ATOM 164 CZ TYR A 12 5.984 12.596 5.392 1.00 0.00 C ATOM 165 OH TYR A 12 6.660 13.772 5.159 1.00 0.00 O ATOM 0 H TYR A 12 3.037 6.458 6.267 1.00 0.00 H new ATOM 0 HA TYR A 12 4.773 7.961 4.405 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.843 9.046 5.813 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.867 8.747 7.203 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.796 10.515 3.911 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.614 10.229 7.754 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.002 12.614 3.494 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.821 12.329 7.339 1.00 0.00 H new ATOM 0 HH TYR A 12 7.567 13.572 4.846 1.00 0.00 H new ATOM 175 N GLN A 13 6.844 7.142 5.513 1.00 0.00 N ATOM 176 CA GLN A 13 8.085 6.748 6.172 1.00 0.00 C ATOM 177 C GLN A 13 9.114 7.864 6.037 1.00 0.00 C ATOM 178 O GLN A 13 9.210 8.496 4.984 1.00 0.00 O ATOM 179 CB GLN A 13 8.646 5.441 5.587 1.00 0.00 C ATOM 180 CG GLN A 13 7.874 4.902 4.392 1.00 0.00 C ATOM 181 CD GLN A 13 6.654 4.100 4.799 1.00 0.00 C ATOM 182 OE1 GLN A 13 5.748 4.616 5.454 1.00 0.00 O ATOM 183 NE2 GLN A 13 6.625 2.830 4.413 1.00 0.00 N ATOM 0 H GLN A 13 6.927 7.303 4.509 1.00 0.00 H new ATOM 0 HA GLN A 13 7.868 6.573 7.226 1.00 0.00 H new ATOM 0 HB2 GLN A 13 9.682 5.606 5.290 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.656 4.682 6.369 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.563 5.734 3.760 1.00 0.00 H new ATOM 0 HG3 GLN A 13 8.533 4.275 3.792 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.398 2.444 3.871 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.830 2.240 4.658 1.00 0.00 H new ATOM 192 N PRO A 14 9.903 8.124 7.098 1.00 0.00 N ATOM 193 CA PRO A 14 10.929 9.178 7.086 1.00 0.00 C ATOM 194 C PRO A 14 11.939 9.031 5.947 1.00 0.00 C ATOM 195 O PRO A 14 12.930 9.760 5.896 1.00 0.00 O ATOM 196 CB PRO A 14 11.632 9.010 8.437 1.00 0.00 C ATOM 197 CG PRO A 14 10.635 8.323 9.303 1.00 0.00 C ATOM 198 CD PRO A 14 9.859 7.418 8.391 1.00 0.00 C ATOM 0 HA PRO A 14 10.480 10.159 6.932 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.543 8.420 8.338 1.00 0.00 H new ATOM 0 HB3 PRO A 14 11.921 9.974 8.855 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.128 7.755 10.092 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.978 9.043 9.791 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.312 6.429 8.325 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.835 7.278 8.738 1.00 0.00 H new ATOM 206 N ASP A 15 11.694 8.093 5.035 1.00 0.00 N ATOM 207 CA ASP A 15 12.599 7.876 3.912 1.00 0.00 C ATOM 208 C ASP A 15 11.896 8.121 2.580 1.00 0.00 C ATOM 209 O ASP A 15 12.500 8.640 1.644 1.00 0.00 O ATOM 210 CB ASP A 15 13.155 6.451 3.950 1.00 0.00 C ATOM 211 CG ASP A 15 14.597 6.381 3.486 1.00 0.00 C ATOM 212 OD1 ASP A 15 15.027 7.290 2.744 1.00 0.00 O ATOM 213 OD2 ASP A 15 15.296 5.418 3.864 1.00 0.00 O ATOM 0 H ASP A 15 10.882 7.476 5.052 1.00 0.00 H new ATOM 0 HA ASP A 15 13.420 8.587 4.001 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.084 6.063 4.966 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.542 5.808 3.319 1.00 0.00 H new ATOM 218 N GLN A 16 10.622 7.736 2.500 1.00 0.00 N ATOM 219 CA GLN A 16 9.844 7.904 1.267 1.00 0.00 C ATOM 220 C GLN A 16 8.354 7.717 1.539 1.00 0.00 C ATOM 221 O GLN A 16 7.941 7.523 2.681 1.00 0.00 O ATOM 222 CB GLN A 16 10.296 6.876 0.225 1.00 0.00 C ATOM 223 CG GLN A 16 11.579 7.250 -0.499 1.00 0.00 C ATOM 224 CD GLN A 16 12.759 6.399 -0.072 1.00 0.00 C ATOM 225 OE1 GLN A 16 12.844 5.967 1.078 1.00 0.00 O ATOM 226 NE2 GLN A 16 13.678 6.154 -0.999 1.00 0.00 N ATOM 0 H GLN A 16 10.107 7.308 3.269 1.00 0.00 H new ATOM 0 HA GLN A 16 10.012 8.913 0.891 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.436 5.913 0.717 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.501 6.746 -0.510 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.429 7.144 -1.574 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.806 8.299 -0.310 1.00 0.00 H new ATOM 0 HE21 GLN A 16 13.567 6.532 -1.940 1.00 0.00 H new ATOM 0 HE22 GLN A 16 14.495 5.588 -0.770 1.00 0.00 H new ATOM 235 N VAL A 17 7.553 7.754 0.477 1.00 0.00 N ATOM 236 CA VAL A 17 6.110 7.561 0.596 1.00 0.00 C ATOM 237 C VAL A 17 5.712 6.266 -0.109 1.00 0.00 C ATOM 238 O VAL A 17 5.860 6.147 -1.325 1.00 0.00 O ATOM 239 CB VAL A 17 5.303 8.735 -0.005 1.00 0.00 C ATOM 240 CG1 VAL A 17 4.069 9.002 0.841 1.00 0.00 C ATOM 241 CG2 VAL A 17 6.148 10.002 -0.127 1.00 0.00 C ATOM 0 H VAL A 17 7.879 7.916 -0.476 1.00 0.00 H new ATOM 0 HA VAL A 17 5.876 7.511 1.659 1.00 0.00 H new ATOM 0 HB VAL A 17 4.997 8.449 -1.011 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.506 9.830 0.411 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.443 8.110 0.863 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.372 9.257 1.856 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.544 10.803 -0.553 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.501 10.300 0.860 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.003 9.808 -0.775 1.00 0.00 H new ATOM 251 N CYS A 18 5.244 5.284 0.658 1.00 0.00 N ATOM 252 CA CYS A 18 4.874 3.986 0.087 1.00 0.00 C ATOM 253 C CYS A 18 3.365 3.741 0.103 1.00 0.00 C ATOM 254 O CYS A 18 2.713 3.870 1.139 1.00 0.00 O ATOM 255 CB CYS A 18 5.580 2.860 0.847 1.00 0.00 C ATOM 256 SG CYS A 18 7.358 3.147 1.142 1.00 0.00 S ATOM 0 H CYS A 18 5.112 5.358 1.667 1.00 0.00 H new ATOM 0 HA CYS A 18 5.192 3.998 -0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.083 2.719 1.807 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.462 1.932 0.288 1.00 0.00 H new ATOM 261 N CYS A 19 2.827 3.351 -1.054 1.00 0.00 N ATOM 262 CA CYS A 19 1.397 3.043 -1.179 1.00 0.00 C ATOM 263 C CYS A 19 1.206 1.540 -1.333 1.00 0.00 C ATOM 264 O CYS A 19 1.983 0.883 -2.026 1.00 0.00 O ATOM 265 CB CYS A 19 0.781 3.753 -2.386 1.00 0.00 C ATOM 266 SG CYS A 19 -0.987 3.396 -2.648 1.00 0.00 S ATOM 0 H CYS A 19 3.357 3.240 -1.918 1.00 0.00 H new ATOM 0 HA CYS A 19 0.897 3.394 -0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.908 4.829 -2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.333 3.467 -3.281 1.00 0.00 H new ATOM 271 N PHE A 20 0.179 0.990 -0.694 1.00 0.00 N ATOM 272 CA PHE A 20 -0.066 -0.451 -0.798 1.00 0.00 C ATOM 273 C PHE A 20 -1.532 -0.783 -1.031 1.00 0.00 C ATOM 274 O PHE A 20 -2.433 -0.147 -0.485 1.00 0.00 O ATOM 275 CB PHE A 20 0.426 -1.202 0.447 1.00 0.00 C ATOM 276 CG PHE A 20 1.767 -0.747 0.953 1.00 0.00 C ATOM 277 CD1 PHE A 20 1.951 0.541 1.431 1.00 0.00 C ATOM 278 CD2 PHE A 20 2.847 -1.615 0.948 1.00 0.00 C ATOM 279 CE1 PHE A 20 3.187 0.951 1.894 1.00 0.00 C ATOM 280 CE2 PHE A 20 4.084 -1.210 1.410 1.00 0.00 C ATOM 281 CZ PHE A 20 4.254 0.075 1.883 1.00 0.00 C ATOM 0 H PHE A 20 -0.484 1.501 -0.112 1.00 0.00 H new ATOM 0 HA PHE A 20 0.502 -0.780 -1.668 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.309 -1.083 1.243 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.479 -2.266 0.218 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.120 1.231 1.442 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.720 -2.622 0.578 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.318 1.957 2.265 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.917 -1.898 1.401 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.220 0.395 2.244 1.00 0.00 H new ATOM 291 N ILE A 21 -1.742 -1.822 -1.830 1.00 0.00 N ATOM 292 CA ILE A 21 -3.074 -2.320 -2.143 1.00 0.00 C ATOM 293 C ILE A 21 -3.196 -3.737 -1.610 1.00 0.00 C ATOM 294 O ILE A 21 -2.247 -4.516 -1.712 1.00 0.00 O ATOM 295 CB ILE A 21 -3.340 -2.319 -3.662 1.00 0.00 C ATOM 296 CG1 ILE A 21 -3.082 -0.928 -4.248 1.00 0.00 C ATOM 297 CG2 ILE A 21 -4.766 -2.768 -3.951 1.00 0.00 C ATOM 298 CD1 ILE A 21 -1.916 -0.885 -5.211 1.00 0.00 C ATOM 0 H ILE A 21 -0.990 -2.344 -2.280 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.810 -1.664 -1.677 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.656 -3.023 -4.136 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.980 -0.587 -4.762 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.896 -0.228 -3.433 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.938 -2.762 -5.027 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.915 -3.776 -3.565 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.467 -2.087 -3.468 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.792 0.131 -5.587 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.007 -1.195 -4.696 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.108 -1.559 -6.045 1.00 0.00 H new ATOM 310 N CYS A 22 -4.333 -4.076 -1.014 1.00 0.00 N ATOM 311 CA CYS A 22 -4.484 -5.418 -0.461 1.00 0.00 C ATOM 312 C CYS A 22 -5.921 -5.949 -0.581 1.00 0.00 C ATOM 313 O CYS A 22 -6.769 -5.343 -1.239 1.00 0.00 O ATOM 314 CB CYS A 22 -4.060 -5.426 1.021 1.00 0.00 C ATOM 315 SG CYS A 22 -2.476 -4.592 1.365 1.00 0.00 S ATOM 0 H CYS A 22 -5.141 -3.463 -0.902 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.840 -6.076 -1.044 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.842 -4.948 1.611 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.992 -6.460 1.360 1.00 0.00 H new ATOM 320 N ARG A 23 -6.176 -7.097 0.071 1.00 0.00 N ATOM 321 CA ARG A 23 -7.471 -7.740 0.060 1.00 0.00 C ATOM 322 C ARG A 23 -7.579 -8.635 1.305 1.00 0.00 C ATOM 323 O ARG A 23 -7.705 -9.857 1.176 1.00 0.00 O ATOM 324 CB ARG A 23 -7.616 -8.596 -1.202 1.00 0.00 C ATOM 325 CG ARG A 23 -9.026 -8.606 -1.771 1.00 0.00 C ATOM 326 CD ARG A 23 -9.997 -9.335 -0.855 1.00 0.00 C ATOM 327 NE ARG A 23 -10.207 -10.720 -1.274 1.00 0.00 N ATOM 328 CZ ARG A 23 -9.990 -11.782 -0.497 1.00 0.00 C ATOM 329 NH1 ARG A 23 -9.553 -11.634 0.748 1.00 0.00 N ATOM 330 NH2 ARG A 23 -10.211 -13.000 -0.971 1.00 0.00 N ATOM 0 H ARG A 23 -5.475 -7.596 0.619 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.260 -6.988 0.067 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.929 -8.226 -1.963 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.318 -9.619 -0.973 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.366 -7.581 -1.920 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.020 -9.085 -2.750 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.615 -9.319 0.166 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.952 -8.810 -0.846 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.542 -10.885 -2.223 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.380 -10.700 1.120 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.391 -12.454 1.332 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.546 -13.122 -1.927 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.046 -13.815 -0.380 1.00 0.00 H new ATOM 344 N GLY A 24 -7.487 -8.049 2.519 1.00 0.00 N ATOM 345 CA GLY A 24 -7.573 -8.855 3.717 1.00 0.00 C ATOM 346 C GLY A 24 -6.405 -8.682 4.674 1.00 0.00 C ATOM 347 O GLY A 24 -6.294 -9.442 5.636 1.00 0.00 O ATOM 0 H GLY A 24 -7.357 -7.049 2.675 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.496 -8.608 4.241 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.640 -9.905 3.430 1.00 0.00 H new ATOM 351 N ALA A 25 -5.521 -7.706 4.438 1.00 0.00 N ATOM 352 CA ALA A 25 -4.382 -7.534 5.351 1.00 0.00 C ATOM 353 C ALA A 25 -3.639 -6.206 5.146 1.00 0.00 C ATOM 354 O ALA A 25 -4.184 -5.262 4.573 1.00 0.00 O ATOM 355 CB ALA A 25 -3.427 -8.700 5.182 1.00 0.00 C ATOM 0 H ALA A 25 -5.564 -7.049 3.659 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.779 -7.509 6.366 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.580 -8.577 5.857 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.944 -9.631 5.414 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.069 -8.731 4.153 1.00 0.00 H new ATOM 361 N ALA A 26 -2.384 -6.140 5.631 1.00 0.00 N ATOM 362 CA ALA A 26 -1.569 -4.927 5.509 1.00 0.00 C ATOM 363 C ALA A 26 -0.143 -5.185 5.999 1.00 0.00 C ATOM 364 O ALA A 26 0.052 -5.745 7.078 1.00 0.00 O ATOM 365 CB ALA A 26 -2.199 -3.794 6.304 1.00 0.00 C ATOM 0 H ALA A 26 -1.919 -6.912 6.108 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.526 -4.642 4.458 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.587 -2.897 6.207 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.200 -3.593 5.921 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.263 -4.078 7.354 1.00 0.00 H new ATOM 371 N PRO A 27 0.880 -4.779 5.220 1.00 0.00 N ATOM 372 CA PRO A 27 2.283 -4.972 5.595 1.00 0.00 C ATOM 373 C PRO A 27 2.570 -4.493 7.012 1.00 0.00 C ATOM 374 O PRO A 27 1.965 -3.531 7.485 1.00 0.00 O ATOM 375 CB PRO A 27 3.061 -4.123 4.574 1.00 0.00 C ATOM 376 CG PRO A 27 2.031 -3.298 3.875 1.00 0.00 C ATOM 377 CD PRO A 27 0.765 -4.099 3.925 1.00 0.00 C ATOM 0 HA PRO A 27 2.561 -6.026 5.583 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.799 -3.492 5.069 1.00 0.00 H new ATOM 0 HB3 PRO A 27 3.602 -4.755 3.870 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.903 -2.333 4.366 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.325 -3.095 2.845 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.120 -3.465 3.875 1.00 0.00 H new ATOM 0 HD3 PRO A 27 0.698 -4.806 3.098 1.00 0.00 H new ATOM 385 N LEU A 28 3.497 -5.166 7.682 1.00 0.00 N ATOM 386 CA LEU A 28 3.862 -4.795 9.055 1.00 0.00 C ATOM 387 C LEU A 28 4.514 -3.411 9.085 1.00 0.00 C ATOM 388 O LEU A 28 5.627 -3.233 8.590 1.00 0.00 O ATOM 389 CB LEU A 28 4.818 -5.833 9.647 1.00 0.00 C ATOM 390 CG LEU A 28 6.041 -6.154 8.784 1.00 0.00 C ATOM 391 CD1 LEU A 28 7.302 -5.571 9.403 1.00 0.00 C ATOM 392 CD2 LEU A 28 6.184 -7.658 8.598 1.00 0.00 C ATOM 0 H LEU A 28 4.009 -5.965 7.307 1.00 0.00 H new ATOM 0 HA LEU A 28 2.952 -4.765 9.655 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.161 -5.476 10.618 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.265 -6.755 9.823 1.00 0.00 H new ATOM 0 HG LEU A 28 5.898 -5.698 7.804 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.160 -5.810 8.775 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.201 -4.489 9.483 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.450 -5.996 10.396 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.059 -7.867 7.982 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.303 -8.135 9.571 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.293 -8.050 8.108 1.00 0.00 H new ATOM 404 N PRO A 29 3.828 -2.406 9.666 1.00 0.00 N ATOM 405 CA PRO A 29 4.348 -1.041 9.751 1.00 0.00 C ATOM 406 C PRO A 29 5.309 -0.857 10.921 1.00 0.00 C ATOM 407 O PRO A 29 5.215 -1.558 11.929 1.00 0.00 O ATOM 408 CB PRO A 29 3.084 -0.213 9.963 1.00 0.00 C ATOM 409 CG PRO A 29 2.176 -1.112 10.729 1.00 0.00 C ATOM 410 CD PRO A 29 2.490 -2.519 10.283 1.00 0.00 C ATOM 0 HA PRO A 29 4.924 -0.761 8.869 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.296 0.702 10.516 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.640 0.085 9.013 1.00 0.00 H new ATOM 0 HG2 PRO A 29 2.334 -1.001 11.802 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.132 -0.867 10.534 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.495 -3.213 11.124 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.751 -2.887 9.571 1.00 0.00 H new ATOM 418 N SER A 30 6.235 0.086 10.780 1.00 0.00 N ATOM 419 CA SER A 30 7.218 0.351 11.833 1.00 0.00 C ATOM 420 C SER A 30 7.948 1.684 11.588 1.00 0.00 C ATOM 421 O SER A 30 8.042 2.509 12.496 1.00 0.00 O ATOM 422 CB SER A 30 8.239 -0.786 11.889 1.00 0.00 C ATOM 423 OG SER A 30 9.317 -0.462 12.750 1.00 0.00 O ATOM 0 H SER A 30 6.328 0.678 9.954 1.00 0.00 H new ATOM 0 HA SER A 30 6.687 0.417 12.783 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.754 -1.698 12.236 1.00 0.00 H new ATOM 0 HB3 SER A 30 8.618 -0.988 10.887 1.00 0.00 H new ATOM 0 HG SER A 30 9.955 -1.206 12.770 1.00 0.00 H new ATOM 429 N GLU A 31 8.480 1.900 10.364 1.00 0.00 N ATOM 430 CA GLU A 31 9.199 3.137 10.064 1.00 0.00 C ATOM 431 C GLU A 31 8.281 4.179 9.423 1.00 0.00 C ATOM 432 O GLU A 31 8.720 4.960 8.580 1.00 0.00 O ATOM 433 CB GLU A 31 10.373 2.844 9.128 1.00 0.00 C ATOM 434 CG GLU A 31 9.949 2.337 7.759 1.00 0.00 C ATOM 435 CD GLU A 31 10.878 1.266 7.220 1.00 0.00 C ATOM 436 OE1 GLU A 31 11.479 0.537 8.037 1.00 0.00 O ATOM 437 OE2 GLU A 31 11.003 1.157 5.983 1.00 0.00 O ATOM 0 H GLU A 31 8.422 1.241 9.588 1.00 0.00 H new ATOM 0 HA GLU A 31 9.569 3.543 11.005 1.00 0.00 H new ATOM 0 HB2 GLU A 31 10.962 3.752 9.003 1.00 0.00 H new ATOM 0 HB3 GLU A 31 11.023 2.104 9.595 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.937 1.937 7.821 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.919 3.172 7.060 1.00 0.00 H new ATOM 444 N GLY A 32 7.008 4.198 9.822 1.00 0.00 N ATOM 445 CA GLY A 32 6.079 5.170 9.255 1.00 0.00 C ATOM 446 C GLY A 32 4.634 4.872 9.599 1.00 0.00 C ATOM 447 O GLY A 32 4.321 3.789 10.092 1.00 0.00 O ATOM 0 H GLY A 32 6.607 3.568 10.517 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.336 6.165 9.617 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.194 5.186 8.171 1.00 0.00 H new ATOM 451 N GLU A 33 3.744 5.832 9.339 1.00 0.00 N ATOM 452 CA GLU A 33 2.324 5.641 9.633 1.00 0.00 C ATOM 453 C GLU A 33 1.543 5.353 8.346 1.00 0.00 C ATOM 454 O GLU A 33 2.135 4.980 7.334 1.00 0.00 O ATOM 455 CB GLU A 33 1.757 6.876 10.340 1.00 0.00 C ATOM 456 CG GLU A 33 1.622 8.092 9.438 1.00 0.00 C ATOM 457 CD GLU A 33 1.209 9.338 10.197 1.00 0.00 C ATOM 458 OE1 GLU A 33 -0.009 9.547 10.376 1.00 0.00 O ATOM 459 OE2 GLU A 33 2.104 10.104 10.612 1.00 0.00 O ATOM 0 H GLU A 33 3.977 6.737 8.931 1.00 0.00 H new ATOM 0 HA GLU A 33 2.220 4.783 10.297 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.778 6.630 10.751 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.402 7.129 11.181 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.572 8.275 8.936 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.886 7.884 8.661 1.00 0.00 H new ATOM 466 N CYS A 34 0.216 5.529 8.378 1.00 0.00 N ATOM 467 CA CYS A 34 -0.608 5.281 7.191 1.00 0.00 C ATOM 468 C CYS A 34 -1.948 5.997 7.295 1.00 0.00 C ATOM 469 O CYS A 34 -2.387 6.372 8.382 1.00 0.00 O ATOM 470 CB CYS A 34 -0.836 3.776 6.993 1.00 0.00 C ATOM 471 SG CYS A 34 -0.208 3.123 5.410 1.00 0.00 S ATOM 0 H CYS A 34 -0.303 5.838 9.200 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.071 5.674 6.328 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.357 3.237 7.810 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.904 3.571 7.059 1.00 0.00 H new ATOM 476 N ASN A 35 -2.588 6.180 6.148 1.00 0.00 N ATOM 477 CA ASN A 35 -3.884 6.851 6.087 1.00 0.00 C ATOM 478 C ASN A 35 -4.811 6.142 5.101 1.00 0.00 C ATOM 479 O ASN A 35 -4.350 5.507 4.150 1.00 0.00 O ATOM 480 CB ASN A 35 -3.706 8.313 5.675 1.00 0.00 C ATOM 481 CG ASN A 35 -3.023 9.138 6.748 1.00 0.00 C ATOM 482 OD1 ASN A 35 -3.680 9.731 7.604 1.00 0.00 O ATOM 483 ND2 ASN A 35 -1.696 9.180 6.708 1.00 0.00 N ATOM 0 H ASN A 35 -2.231 5.873 5.243 1.00 0.00 H new ATOM 0 HA ASN A 35 -4.335 6.814 7.079 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -3.120 8.360 4.757 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -4.681 8.746 5.453 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -1.182 9.719 7.405 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -1.191 8.673 5.981 1.00 0.00 H new ATOM 490 N PRO A 36 -6.134 6.242 5.317 1.00 0.00 N ATOM 491 CA PRO A 36 -7.129 5.608 4.446 1.00 0.00 C ATOM 492 C PRO A 36 -7.083 6.147 3.021 1.00 0.00 C ATOM 493 O PRO A 36 -7.144 7.357 2.800 1.00 0.00 O ATOM 494 CB PRO A 36 -8.468 5.955 5.107 1.00 0.00 C ATOM 495 CG PRO A 36 -8.182 7.142 5.961 1.00 0.00 C ATOM 496 CD PRO A 36 -6.763 6.980 6.425 1.00 0.00 C ATOM 0 HA PRO A 36 -6.955 4.536 4.351 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.230 6.180 4.361 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.842 5.122 5.702 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.306 8.067 5.399 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -8.867 7.189 6.807 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -6.281 7.943 6.593 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -6.706 6.427 7.362 1.00 0.00 H new ATOM 504 N HIS A 37 -6.979 5.239 2.057 1.00 0.00 N ATOM 505 CA HIS A 37 -6.929 5.615 0.645 1.00 0.00 C ATOM 506 C HIS A 37 -7.292 4.410 -0.218 1.00 0.00 C ATOM 507 O HIS A 37 -6.413 3.708 -0.714 1.00 0.00 O ATOM 508 CB HIS A 37 -5.532 6.140 0.278 1.00 0.00 C ATOM 509 CG HIS A 37 -5.499 6.890 -1.016 1.00 0.00 C ATOM 510 ND1 HIS A 37 -4.353 7.466 -1.524 1.00 0.00 N ATOM 511 CD2 HIS A 37 -6.482 7.164 -1.907 1.00 0.00 C ATOM 512 CE1 HIS A 37 -4.633 8.063 -2.669 1.00 0.00 C ATOM 513 NE2 HIS A 37 -5.917 7.894 -2.924 1.00 0.00 N ATOM 0 H HIS A 37 -6.927 4.234 2.226 1.00 0.00 H new ATOM 0 HA HIS A 37 -7.649 6.413 0.462 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.176 6.792 1.076 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.840 5.300 0.220 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -7.517 6.864 -1.832 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -3.931 8.598 -3.291 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -6.410 8.248 -3.744 1.00 0.00 H new ATOM 522 N PRO A 38 -8.606 4.152 -0.394 1.00 0.00 N ATOM 523 CA PRO A 38 -9.116 3.028 -1.178 1.00 0.00 C ATOM 524 C PRO A 38 -8.196 2.621 -2.325 1.00 0.00 C ATOM 525 O PRO A 38 -7.658 1.513 -2.333 1.00 0.00 O ATOM 526 CB PRO A 38 -10.437 3.579 -1.700 1.00 0.00 C ATOM 527 CG PRO A 38 -10.928 4.479 -0.610 1.00 0.00 C ATOM 528 CD PRO A 38 -9.715 4.941 0.171 1.00 0.00 C ATOM 0 HA PRO A 38 -9.206 2.116 -0.588 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.298 4.126 -2.633 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.148 2.778 -1.903 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.464 5.331 -1.027 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.626 3.951 0.040 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.546 6.011 0.050 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.833 4.756 1.239 1.00 0.00 H new ATOM 536 N THR A 39 -8.010 3.522 -3.282 1.00 0.00 N ATOM 537 CA THR A 39 -7.141 3.248 -4.424 1.00 0.00 C ATOM 538 C THR A 39 -6.336 4.498 -4.784 1.00 0.00 C ATOM 539 O THR A 39 -6.205 5.407 -3.966 1.00 0.00 O ATOM 540 CB THR A 39 -7.968 2.782 -5.627 1.00 0.00 C ATOM 541 OG1 THR A 39 -9.339 2.674 -5.286 1.00 0.00 O ATOM 542 CG2 THR A 39 -7.525 1.441 -6.172 1.00 0.00 C ATOM 0 H THR A 39 -8.446 4.444 -3.292 1.00 0.00 H new ATOM 0 HA THR A 39 -6.449 2.451 -4.152 1.00 0.00 H new ATOM 0 HB THR A 39 -7.812 3.540 -6.394 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.848 2.377 -6.069 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.151 1.169 -7.022 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.485 1.504 -6.492 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.620 0.683 -5.394 1.00 0.00 H new ATOM 550 N ALA A 40 -5.792 4.549 -6.004 1.00 0.00 N ATOM 551 CA ALA A 40 -5.000 5.712 -6.429 1.00 0.00 C ATOM 552 C ALA A 40 -4.343 5.461 -7.783 1.00 0.00 C ATOM 553 O ALA A 40 -3.711 4.424 -7.988 1.00 0.00 O ATOM 554 CB ALA A 40 -3.932 6.026 -5.389 1.00 0.00 C ATOM 0 H ALA A 40 -5.882 3.814 -6.705 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.674 6.564 -6.525 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -3.351 6.889 -5.713 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -4.408 6.247 -4.434 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -3.272 5.166 -5.275 1.00 0.00 H new ATOM 560 N PRO A 41 -4.464 6.411 -8.727 1.00 0.00 N ATOM 561 CA PRO A 41 -3.855 6.273 -10.052 1.00 0.00 C ATOM 562 C PRO A 41 -2.343 6.084 -9.962 1.00 0.00 C ATOM 563 O PRO A 41 -1.710 5.610 -10.903 1.00 0.00 O ATOM 564 CB PRO A 41 -4.185 7.598 -10.749 1.00 0.00 C ATOM 565 CG PRO A 41 -5.346 8.153 -9.998 1.00 0.00 C ATOM 566 CD PRO A 41 -5.181 7.689 -8.579 1.00 0.00 C ATOM 0 HA PRO A 41 -4.231 5.400 -10.585 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.335 8.280 -10.722 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.433 7.440 -11.799 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.362 9.241 -10.053 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -6.288 7.799 -10.417 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.612 8.404 -7.985 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -6.143 7.557 -8.084 1.00 0.00 H new ATOM 574 N TRP A 42 -1.775 6.450 -8.814 1.00 0.00 N ATOM 575 CA TRP A 42 -0.340 6.319 -8.584 1.00 0.00 C ATOM 576 C TRP A 42 -0.009 4.914 -8.061 1.00 0.00 C ATOM 577 O TRP A 42 0.848 4.240 -8.632 1.00 0.00 O ATOM 578 CB TRP A 42 0.144 7.369 -7.585 1.00 0.00 C ATOM 579 CG TRP A 42 1.596 7.223 -7.260 1.00 0.00 C ATOM 580 CD1 TRP A 42 2.647 7.442 -8.102 1.00 0.00 C ATOM 581 CD2 TRP A 42 2.159 6.806 -6.013 1.00 0.00 C ATOM 582 NE1 TRP A 42 3.830 7.186 -7.455 1.00 0.00 N ATOM 583 CE2 TRP A 42 3.556 6.795 -6.171 1.00 0.00 C ATOM 584 CE3 TRP A 42 1.619 6.442 -4.776 1.00 0.00 C ATOM 585 CZ2 TRP A 42 4.416 6.433 -5.143 1.00 0.00 C ATOM 586 CZ3 TRP A 42 2.480 6.083 -3.756 1.00 0.00 C ATOM 587 CH2 TRP A 42 3.862 6.082 -3.946 1.00 0.00 C ATOM 0 H TRP A 42 -2.291 6.841 -8.026 1.00 0.00 H new ATOM 0 HA TRP A 42 0.172 6.476 -9.534 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -0.036 8.364 -7.993 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -0.440 7.290 -6.668 1.00 0.00 H new ATOM 0 HD1 TRP A 42 2.561 7.769 -9.128 1.00 0.00 H new ATOM 0 HE1 TRP A 42 4.761 7.273 -7.863 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.550 6.441 -4.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 5.487 6.429 -5.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 2.076 5.798 -2.796 1.00 0.00 H new ATOM 0 HH2 TRP A 42 4.508 5.797 -3.128 1.00 0.00 H new ATOM 598 N CYS A 43 -0.698 4.445 -6.989 1.00 0.00 N ATOM 599 CA CYS A 43 -0.434 3.089 -6.477 1.00 0.00 C ATOM 600 C CYS A 43 -0.372 2.127 -7.667 1.00 0.00 C ATOM 601 O CYS A 43 0.634 1.455 -7.879 1.00 0.00 O ATOM 602 CB CYS A 43 -1.557 2.646 -5.541 1.00 0.00 C ATOM 603 SG CYS A 43 -0.978 1.878 -3.992 1.00 0.00 S ATOM 0 H CYS A 43 -1.413 4.968 -6.483 1.00 0.00 H new ATOM 0 HA CYS A 43 0.507 3.087 -5.926 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.174 3.511 -5.296 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.196 1.938 -6.068 1.00 0.00 H new ATOM 608 N ARG A 44 -1.451 2.095 -8.471 1.00 0.00 N ATOM 609 CA ARG A 44 -1.481 1.238 -9.655 1.00 0.00 C ATOM 610 C ARG A 44 -0.415 1.696 -10.669 1.00 0.00 C ATOM 611 O ARG A 44 0.191 0.859 -11.337 1.00 0.00 O ATOM 612 CB ARG A 44 -2.865 1.292 -10.305 1.00 0.00 C ATOM 613 CG ARG A 44 -3.211 0.045 -11.102 1.00 0.00 C ATOM 614 CD ARG A 44 -4.404 -0.687 -10.508 1.00 0.00 C ATOM 615 NE ARG A 44 -5.621 0.121 -10.551 1.00 0.00 N ATOM 616 CZ ARG A 44 -6.765 -0.231 -9.970 1.00 0.00 C ATOM 617 NH1 ARG A 44 -6.855 -1.374 -9.302 1.00 0.00 N ATOM 618 NH2 ARG A 44 -7.824 0.563 -10.058 1.00 0.00 N ATOM 0 H ARG A 44 -2.297 2.645 -8.321 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.267 0.214 -9.351 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.616 1.437 -9.529 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -2.915 2.159 -10.963 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -3.430 0.321 -12.134 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.350 -0.622 -11.126 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -4.567 -1.617 -11.053 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.185 -0.958 -9.475 1.00 0.00 H new ATOM 0 HE ARG A 44 -5.592 1.007 -11.056 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.044 -1.989 -9.232 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -7.735 -1.638 -8.859 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -7.761 1.442 -10.571 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -8.701 0.294 -9.613 1.00 0.00 H new ATOM 632 N GLU A 45 -0.174 3.028 -10.794 1.00 0.00 N ATOM 633 CA GLU A 45 0.839 3.517 -11.749 1.00 0.00 C ATOM 634 C GLU A 45 2.180 2.767 -11.594 1.00 0.00 C ATOM 635 O GLU A 45 2.869 2.555 -12.592 1.00 0.00 O ATOM 636 CB GLU A 45 1.074 5.018 -11.549 1.00 0.00 C ATOM 637 CG GLU A 45 2.192 5.583 -12.411 1.00 0.00 C ATOM 638 CD GLU A 45 1.972 7.039 -12.770 1.00 0.00 C ATOM 639 OE1 GLU A 45 1.519 7.805 -11.894 1.00 0.00 O ATOM 640 OE2 GLU A 45 2.252 7.414 -13.928 1.00 0.00 O ATOM 0 H GLU A 45 -0.652 3.755 -10.263 1.00 0.00 H new ATOM 0 HA GLU A 45 0.456 3.331 -12.752 1.00 0.00 H new ATOM 0 HB2 GLU A 45 0.151 5.554 -11.770 1.00 0.00 H new ATOM 0 HB3 GLU A 45 1.307 5.204 -10.500 1.00 0.00 H new ATOM 0 HG2 GLU A 45 3.140 5.482 -11.882 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.273 4.995 -13.325 1.00 0.00 H new ATOM 647 N GLY A 46 2.575 2.361 -10.360 1.00 0.00 N ATOM 648 CA GLY A 46 3.865 1.650 -10.233 1.00 0.00 C ATOM 649 C GLY A 46 3.819 0.420 -9.337 1.00 0.00 C ATOM 650 O GLY A 46 4.820 -0.286 -9.213 1.00 0.00 O ATOM 0 H GLY A 46 2.056 2.503 -9.493 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.200 1.349 -11.226 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.611 2.342 -9.842 1.00 0.00 H new ATOM 654 N ALA A 47 2.673 0.142 -8.721 1.00 0.00 N ATOM 655 CA ALA A 47 2.551 -1.032 -7.859 1.00 0.00 C ATOM 656 C ALA A 47 1.973 -2.205 -8.640 1.00 0.00 C ATOM 657 O ALA A 47 0.882 -2.689 -8.341 1.00 0.00 O ATOM 658 CB ALA A 47 1.688 -0.724 -6.643 1.00 0.00 C ATOM 0 H ALA A 47 1.826 0.704 -8.800 1.00 0.00 H new ATOM 0 HA ALA A 47 3.547 -1.304 -7.508 1.00 0.00 H new ATOM 0 HB1 ALA A 47 1.612 -1.613 -6.016 1.00 0.00 H new ATOM 0 HB2 ALA A 47 2.141 0.086 -6.071 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.692 -0.424 -6.970 1.00 0.00 H new ATOM 664 N VAL A 48 2.710 -2.652 -9.650 1.00 0.00 N ATOM 665 CA VAL A 48 2.269 -3.770 -10.482 1.00 0.00 C ATOM 666 C VAL A 48 2.843 -5.097 -9.983 1.00 0.00 C ATOM 667 O VAL A 48 3.108 -6.001 -10.776 1.00 0.00 O ATOM 668 CB VAL A 48 2.687 -3.568 -11.952 1.00 0.00 C ATOM 669 CG1 VAL A 48 2.007 -4.593 -12.846 1.00 0.00 C ATOM 670 CG2 VAL A 48 2.367 -2.154 -12.412 1.00 0.00 C ATOM 0 H VAL A 48 3.614 -2.260 -9.914 1.00 0.00 H new ATOM 0 HA VAL A 48 1.182 -3.802 -10.415 1.00 0.00 H new ATOM 0 HB VAL A 48 3.765 -3.713 -12.025 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.314 -4.435 -13.880 1.00 0.00 H new ATOM 0 HG12 VAL A 48 2.293 -5.597 -12.532 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.925 -4.483 -12.768 1.00 0.00 H new ATOM 0 HG21 VAL A 48 2.670 -2.032 -13.452 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.295 -1.976 -12.323 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.906 -1.439 -11.791 1.00 0.00 H new ATOM 680 N GLU A 49 3.036 -5.217 -8.668 1.00 0.00 N ATOM 681 CA GLU A 49 3.580 -6.444 -8.089 1.00 0.00 C ATOM 682 C GLU A 49 2.648 -6.999 -7.014 1.00 0.00 C ATOM 683 O GLU A 49 2.129 -6.256 -6.182 1.00 0.00 O ATOM 684 CB GLU A 49 4.973 -6.189 -7.506 1.00 0.00 C ATOM 685 CG GLU A 49 4.965 -5.350 -6.238 1.00 0.00 C ATOM 686 CD GLU A 49 4.643 -3.893 -6.504 1.00 0.00 C ATOM 687 OE1 GLU A 49 5.392 -3.249 -7.268 1.00 0.00 O ATOM 688 OE2 GLU A 49 3.641 -3.396 -5.948 1.00 0.00 O ATOM 0 H GLU A 49 2.825 -4.485 -7.990 1.00 0.00 H new ATOM 0 HA GLU A 49 3.664 -7.185 -8.884 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.448 -7.147 -7.294 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.585 -5.689 -8.257 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.233 -5.759 -5.541 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.939 -5.420 -5.754 1.00 0.00 H new ATOM 695 N TRP A 50 2.441 -8.309 -7.044 1.00 0.00 N ATOM 696 CA TRP A 50 1.569 -8.979 -6.081 1.00 0.00 C ATOM 697 C TRP A 50 2.391 -9.558 -4.924 1.00 0.00 C ATOM 698 O TRP A 50 3.439 -10.164 -5.147 1.00 0.00 O ATOM 699 CB TRP A 50 0.775 -10.081 -6.805 1.00 0.00 C ATOM 700 CG TRP A 50 0.419 -11.254 -5.945 1.00 0.00 C ATOM 701 CD1 TRP A 50 0.676 -12.570 -6.202 1.00 0.00 C ATOM 702 CD2 TRP A 50 -0.259 -11.214 -4.690 1.00 0.00 C ATOM 703 NE1 TRP A 50 0.200 -13.351 -5.177 1.00 0.00 N ATOM 704 CE2 TRP A 50 -0.378 -12.539 -4.236 1.00 0.00 C ATOM 705 CE3 TRP A 50 -0.773 -10.182 -3.907 1.00 0.00 C ATOM 706 CZ2 TRP A 50 -0.993 -12.857 -3.031 1.00 0.00 C ATOM 707 CZ3 TRP A 50 -1.381 -10.493 -2.711 1.00 0.00 C ATOM 708 CH2 TRP A 50 -1.487 -11.825 -2.282 1.00 0.00 C ATOM 0 H TRP A 50 2.867 -8.934 -7.728 1.00 0.00 H new ATOM 0 HA TRP A 50 0.870 -8.259 -5.657 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -0.142 -9.648 -7.205 1.00 0.00 H new ATOM 0 HB3 TRP A 50 1.359 -10.433 -7.655 1.00 0.00 H new ATOM 0 HD1 TRP A 50 1.180 -12.942 -7.082 1.00 0.00 H new ATOM 0 HE1 TRP A 50 0.266 -14.368 -5.125 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -0.696 -9.155 -4.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -1.078 -13.881 -2.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -1.781 -9.701 -2.095 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -1.969 -12.040 -1.340 1.00 0.00 H new ATOM 719 N VAL A 51 1.915 -9.373 -3.688 1.00 0.00 N ATOM 720 CA VAL A 51 2.631 -9.894 -2.520 1.00 0.00 C ATOM 721 C VAL A 51 1.682 -10.641 -1.585 1.00 0.00 C ATOM 722 O VAL A 51 0.707 -10.074 -1.100 1.00 0.00 O ATOM 723 CB VAL A 51 3.343 -8.769 -1.739 1.00 0.00 C ATOM 724 CG1 VAL A 51 2.342 -7.747 -1.230 1.00 0.00 C ATOM 725 CG2 VAL A 51 4.162 -9.345 -0.592 1.00 0.00 C ATOM 0 H VAL A 51 1.051 -8.875 -3.473 1.00 0.00 H new ATOM 0 HA VAL A 51 3.385 -10.586 -2.894 1.00 0.00 H new ATOM 0 HB VAL A 51 4.025 -8.261 -2.421 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.867 -6.964 -0.683 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.811 -7.306 -2.074 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.628 -8.236 -0.567 1.00 0.00 H new ATOM 0 HG21 VAL A 51 4.656 -8.535 -0.055 1.00 0.00 H new ATOM 0 HG22 VAL A 51 3.504 -9.885 0.089 1.00 0.00 H new ATOM 0 HG23 VAL A 51 4.913 -10.028 -0.988 1.00 0.00 H new ATOM 735 N PRO A 52 1.945 -11.937 -1.332 1.00 0.00 N ATOM 736 CA PRO A 52 1.093 -12.763 -0.470 1.00 0.00 C ATOM 737 C PRO A 52 1.276 -12.501 1.021 1.00 0.00 C ATOM 738 O PRO A 52 2.329 -12.788 1.591 1.00 0.00 O ATOM 739 CB PRO A 52 1.538 -14.185 -0.812 1.00 0.00 C ATOM 740 CG PRO A 52 2.967 -14.043 -1.205 1.00 0.00 C ATOM 741 CD PRO A 52 3.080 -12.705 -1.884 1.00 0.00 C ATOM 0 HA PRO A 52 0.038 -12.555 -0.647 1.00 0.00 H new ATOM 0 HB2 PRO A 52 1.426 -14.853 0.042 1.00 0.00 H new ATOM 0 HB3 PRO A 52 0.943 -14.603 -1.624 1.00 0.00 H new ATOM 0 HG2 PRO A 52 3.618 -14.094 -0.333 1.00 0.00 H new ATOM 0 HG3 PRO A 52 3.269 -14.847 -1.876 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.033 -12.224 -1.665 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.011 -12.799 -2.968 1.00 0.00 H new ATOM 749 N TYR A 53 0.221 -11.991 1.656 1.00 0.00 N ATOM 750 CA TYR A 53 0.236 -11.733 3.092 1.00 0.00 C ATOM 751 C TYR A 53 -0.586 -12.820 3.781 1.00 0.00 C ATOM 752 O TYR A 53 -1.725 -13.078 3.392 1.00 0.00 O ATOM 753 CB TYR A 53 -0.345 -10.345 3.391 1.00 0.00 C ATOM 754 CG TYR A 53 0.369 -9.576 4.488 1.00 0.00 C ATOM 755 CD1 TYR A 53 1.698 -9.183 4.357 1.00 0.00 C ATOM 756 CD2 TYR A 53 -0.302 -9.226 5.652 1.00 0.00 C ATOM 757 CE1 TYR A 53 2.331 -8.467 5.361 1.00 0.00 C ATOM 758 CE2 TYR A 53 0.321 -8.511 6.652 1.00 0.00 C ATOM 759 CZ TYR A 53 1.635 -8.135 6.504 1.00 0.00 C ATOM 760 OH TYR A 53 2.252 -7.418 7.500 1.00 0.00 O ATOM 0 H TYR A 53 -0.656 -11.748 1.195 1.00 0.00 H new ATOM 0 HA TYR A 53 1.260 -11.751 3.465 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.320 -9.752 2.477 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -1.393 -10.458 3.669 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.243 -9.439 3.461 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -1.334 -9.520 5.776 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.364 -8.171 5.249 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -0.221 -8.247 7.548 1.00 0.00 H new ATOM 0 HH TYR A 53 1.617 -6.779 7.884 1.00 0.00 H new ATOM 770 N SER A 54 -0.007 -13.465 4.788 1.00 0.00 N ATOM 771 CA SER A 54 -0.707 -14.549 5.514 1.00 0.00 C ATOM 772 C SER A 54 -2.177 -14.177 5.791 1.00 0.00 C ATOM 773 O SER A 54 -3.073 -14.983 5.542 1.00 0.00 O ATOM 774 CB SER A 54 0.007 -14.833 6.836 1.00 0.00 C ATOM 775 OG SER A 54 0.534 -13.644 7.397 1.00 0.00 O ATOM 0 H SER A 54 0.935 -13.268 5.127 1.00 0.00 H new ATOM 0 HA SER A 54 -0.691 -15.441 4.887 1.00 0.00 H new ATOM 0 HB2 SER A 54 -0.689 -15.292 7.538 1.00 0.00 H new ATOM 0 HB3 SER A 54 0.812 -15.549 6.671 1.00 0.00 H new ATOM 0 HG SER A 54 0.984 -13.853 8.242 1.00 0.00 H new ATOM 781 N THR A 55 -2.431 -12.961 6.312 1.00 0.00 N ATOM 782 CA THR A 55 -3.800 -12.533 6.612 1.00 0.00 C ATOM 783 C THR A 55 -4.593 -12.163 5.336 1.00 0.00 C ATOM 784 O THR A 55 -5.814 -12.320 5.322 1.00 0.00 O ATOM 785 CB THR A 55 -3.765 -11.326 7.554 1.00 0.00 C ATOM 786 OG1 THR A 55 -2.486 -10.717 7.546 1.00 0.00 O ATOM 787 CG2 THR A 55 -4.097 -11.677 8.988 1.00 0.00 C ATOM 0 H THR A 55 -1.713 -12.270 6.529 1.00 0.00 H new ATOM 0 HA THR A 55 -4.308 -13.373 7.085 1.00 0.00 H new ATOM 0 HB THR A 55 -4.528 -10.645 7.177 1.00 0.00 H new ATOM 0 HG1 THR A 55 -1.887 -11.206 8.148 1.00 0.00 H new ATOM 0 HG21 THR A 55 -4.054 -10.777 9.602 1.00 0.00 H new ATOM 0 HG22 THR A 55 -5.100 -12.102 9.036 1.00 0.00 H new ATOM 0 HG23 THR A 55 -3.376 -12.405 9.361 1.00 0.00 H new ATOM 795 N GLY A 56 -3.932 -11.652 4.264 1.00 0.00 N ATOM 796 CA GLY A 56 -4.700 -11.279 3.065 1.00 0.00 C ATOM 797 C GLY A 56 -3.812 -10.891 1.872 1.00 0.00 C ATOM 798 O GLY A 56 -2.584 -10.918 1.988 1.00 0.00 O ATOM 0 H GLY A 56 -2.925 -11.498 4.210 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -5.339 -12.114 2.777 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -5.356 -10.443 3.308 1.00 0.00 H new ATOM 802 N GLN A 57 -4.409 -10.537 0.709 1.00 0.00 N ATOM 803 CA GLN A 57 -3.597 -10.159 -0.461 1.00 0.00 C ATOM 804 C GLN A 57 -3.153 -8.708 -0.350 1.00 0.00 C ATOM 805 O GLN A 57 -3.988 -7.830 -0.279 1.00 0.00 O ATOM 806 CB GLN A 57 -4.409 -10.373 -1.757 1.00 0.00 C ATOM 807 CG GLN A 57 -3.970 -9.527 -2.962 1.00 0.00 C ATOM 808 CD GLN A 57 -5.017 -8.516 -3.382 1.00 0.00 C ATOM 809 OE1 GLN A 57 -6.079 -8.878 -3.887 1.00 0.00 O ATOM 810 NE2 GLN A 57 -4.720 -7.238 -3.178 1.00 0.00 N ATOM 0 H GLN A 57 -5.418 -10.507 0.562 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.709 -10.791 -0.492 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -4.348 -11.426 -2.033 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -5.457 -10.159 -1.548 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -3.045 -9.005 -2.716 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -3.750 -10.186 -3.802 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -3.827 -6.983 -2.756 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -5.385 -6.511 -3.443 1.00 0.00 H new ATOM 819 N CYS A 58 -1.840 -8.452 -0.335 1.00 0.00 N ATOM 820 CA CYS A 58 -1.351 -7.074 -0.231 1.00 0.00 C ATOM 821 C CYS A 58 -0.529 -6.649 -1.467 1.00 0.00 C ATOM 822 O CYS A 58 -0.373 -7.436 -2.401 1.00 0.00 O ATOM 823 CB CYS A 58 -0.525 -6.897 1.039 1.00 0.00 C ATOM 824 SG CYS A 58 -1.407 -6.007 2.358 1.00 0.00 S ATOM 0 H CYS A 58 -1.112 -9.164 -0.392 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.226 -6.426 -0.185 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.227 -7.878 1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.390 -6.357 0.796 1.00 0.00 H new ATOM 829 N ARG A 59 0.000 -5.400 -1.480 1.00 0.00 N ATOM 830 CA ARG A 59 0.797 -4.913 -2.614 1.00 0.00 C ATOM 831 C ARG A 59 1.631 -3.724 -2.165 1.00 0.00 C ATOM 832 O ARG A 59 1.132 -2.849 -1.473 1.00 0.00 O ATOM 833 CB ARG A 59 -0.116 -4.526 -3.775 1.00 0.00 C ATOM 834 CG ARG A 59 0.590 -3.805 -4.911 1.00 0.00 C ATOM 835 CD ARG A 59 0.196 -4.380 -6.262 1.00 0.00 C ATOM 836 NE ARG A 59 -0.934 -3.666 -6.855 1.00 0.00 N ATOM 837 CZ ARG A 59 -2.203 -4.060 -6.757 1.00 0.00 C ATOM 838 NH1 ARG A 59 -2.521 -5.159 -6.083 1.00 0.00 N ATOM 839 NH2 ARG A 59 -3.161 -3.347 -7.334 1.00 0.00 N ATOM 0 H ARG A 59 -0.114 -4.725 -0.724 1.00 0.00 H new ATOM 0 HA ARG A 59 1.462 -5.705 -2.959 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -0.586 -5.427 -4.169 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -0.915 -3.889 -3.397 1.00 0.00 H new ATOM 0 HG2 ARG A 59 0.343 -2.744 -4.880 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.669 -3.885 -4.780 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.049 -4.333 -6.938 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -0.061 -5.433 -6.146 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.738 -2.812 -7.377 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -1.790 -5.711 -5.634 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -3.496 -5.451 -6.015 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -2.925 -2.500 -7.851 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -4.133 -3.646 -7.261 1.00 0.00 H new ATOM 853 N THR A 60 2.909 -3.714 -2.520 1.00 0.00 N ATOM 854 CA THR A 60 3.799 -2.634 -2.078 1.00 0.00 C ATOM 855 C THR A 60 4.439 -1.836 -3.216 1.00 0.00 C ATOM 856 O THR A 60 5.045 -2.395 -4.130 1.00 0.00 O ATOM 857 CB THR A 60 4.903 -3.214 -1.189 1.00 0.00 C ATOM 858 OG1 THR A 60 5.963 -2.287 -1.031 1.00 0.00 O ATOM 859 CG2 THR A 60 5.496 -4.498 -1.729 1.00 0.00 C ATOM 0 H THR A 60 3.352 -4.425 -3.102 1.00 0.00 H new ATOM 0 HA THR A 60 3.170 -1.933 -1.529 1.00 0.00 H new ATOM 0 HB THR A 60 4.419 -3.427 -0.236 1.00 0.00 H new ATOM 0 HG1 THR A 60 5.755 -1.674 -0.295 1.00 0.00 H new ATOM 0 HG21 THR A 60 6.272 -4.854 -1.051 1.00 0.00 H new ATOM 0 HG22 THR A 60 4.714 -5.252 -1.814 1.00 0.00 H new ATOM 0 HG23 THR A 60 5.930 -4.313 -2.712 1.00 0.00 H new ATOM 867 N THR A 61 4.338 -0.510 -3.099 1.00 0.00 N ATOM 868 CA THR A 61 4.944 0.419 -4.056 1.00 0.00 C ATOM 869 C THR A 61 5.547 1.605 -3.256 1.00 0.00 C ATOM 870 O THR A 61 5.200 1.762 -2.083 1.00 0.00 O ATOM 871 CB THR A 61 3.901 0.912 -5.070 1.00 0.00 C ATOM 872 OG1 THR A 61 4.417 0.849 -6.387 1.00 0.00 O ATOM 873 CG2 THR A 61 3.422 2.333 -4.834 1.00 0.00 C ATOM 0 H THR A 61 3.835 -0.051 -2.340 1.00 0.00 H new ATOM 0 HA THR A 61 5.728 -0.083 -4.622 1.00 0.00 H new ATOM 0 HB THR A 61 3.050 0.245 -4.936 1.00 0.00 H new ATOM 0 HG1 THR A 61 4.132 1.642 -6.888 1.00 0.00 H new ATOM 0 HG21 THR A 61 2.688 2.601 -5.594 1.00 0.00 H new ATOM 0 HG22 THR A 61 2.965 2.404 -3.847 1.00 0.00 H new ATOM 0 HG23 THR A 61 4.269 3.017 -4.891 1.00 0.00 H new ATOM 881 N CYS A 62 6.428 2.452 -3.841 1.00 0.00 N ATOM 882 CA CYS A 62 6.990 3.565 -3.057 1.00 0.00 C ATOM 883 C CYS A 62 7.904 4.464 -3.889 1.00 0.00 C ATOM 884 O CYS A 62 8.481 4.039 -4.890 1.00 0.00 O ATOM 885 CB CYS A 62 7.778 3.008 -1.868 1.00 0.00 C ATOM 886 SG CYS A 62 7.982 4.183 -0.491 1.00 0.00 S ATOM 0 H CYS A 62 6.750 2.389 -4.807 1.00 0.00 H new ATOM 0 HA CYS A 62 6.153 4.173 -2.713 1.00 0.00 H new ATOM 0 HB2 CYS A 62 7.273 2.116 -1.498 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.764 2.696 -2.214 1.00 0.00 H new ATOM 891 N ILE A 63 8.033 5.712 -3.440 1.00 0.00 N ATOM 892 CA ILE A 63 8.877 6.710 -4.096 1.00 0.00 C ATOM 893 C ILE A 63 9.231 7.828 -3.113 1.00 0.00 C ATOM 894 O ILE A 63 8.564 7.993 -2.092 1.00 0.00 O ATOM 895 CB ILE A 63 8.178 7.338 -5.323 1.00 0.00 C ATOM 896 CG1 ILE A 63 7.024 8.242 -4.866 1.00 0.00 C ATOM 897 CG2 ILE A 63 7.697 6.254 -6.279 1.00 0.00 C ATOM 898 CD1 ILE A 63 6.133 8.730 -5.992 1.00 0.00 C ATOM 0 H ILE A 63 7.554 6.060 -2.609 1.00 0.00 H new ATOM 0 HA ILE A 63 9.778 6.197 -4.431 1.00 0.00 H new ATOM 0 HB ILE A 63 8.895 7.955 -5.864 1.00 0.00 H new ATOM 0 HG12 ILE A 63 6.414 7.697 -4.145 1.00 0.00 H new ATOM 0 HG13 ILE A 63 7.438 9.105 -4.345 1.00 0.00 H new ATOM 0 HG21 ILE A 63 7.208 6.716 -7.136 1.00 0.00 H new ATOM 0 HG22 ILE A 63 8.549 5.666 -6.621 1.00 0.00 H new ATOM 0 HG23 ILE A 63 6.990 5.603 -5.765 1.00 0.00 H new ATOM 0 HD11 ILE A 63 5.344 9.362 -5.584 1.00 0.00 H new ATOM 0 HD12 ILE A 63 6.727 9.305 -6.703 1.00 0.00 H new ATOM 0 HD13 ILE A 63 5.687 7.875 -6.500 1.00 0.00 H new ATOM 910 N PRO A 64 10.278 8.622 -3.406 1.00 0.00 N ATOM 911 CA PRO A 64 10.696 9.729 -2.541 1.00 0.00 C ATOM 912 C PRO A 64 9.522 10.602 -2.101 1.00 0.00 C ATOM 913 O PRO A 64 8.392 10.415 -2.551 1.00 0.00 O ATOM 914 CB PRO A 64 11.668 10.538 -3.419 1.00 0.00 C ATOM 915 CG PRO A 64 11.581 9.938 -4.786 1.00 0.00 C ATOM 916 CD PRO A 64 11.133 8.520 -4.592 1.00 0.00 C ATOM 0 HA PRO A 64 11.144 9.367 -1.616 1.00 0.00 H new ATOM 0 HB2 PRO A 64 11.393 11.593 -3.437 1.00 0.00 H new ATOM 0 HB3 PRO A 64 12.685 10.481 -3.031 1.00 0.00 H new ATOM 0 HG2 PRO A 64 10.875 10.488 -5.408 1.00 0.00 H new ATOM 0 HG3 PRO A 64 12.547 9.976 -5.290 1.00 0.00 H new ATOM 0 HD2 PRO A 64 10.586 8.145 -5.457 1.00 0.00 H new ATOM 0 HD3 PRO A 64 11.974 7.846 -4.430 1.00 0.00 H new ATOM 924 N TYR A 65 9.803 11.563 -1.227 1.00 0.00 N ATOM 925 CA TYR A 65 8.785 12.477 -0.729 1.00 0.00 C ATOM 926 C TYR A 65 8.308 13.385 -1.863 1.00 0.00 C ATOM 927 O TYR A 65 8.195 12.953 -3.010 1.00 0.00 O ATOM 928 CB TYR A 65 9.371 13.303 0.434 1.00 0.00 C ATOM 929 CG TYR A 65 9.295 12.634 1.791 1.00 0.00 C ATOM 930 CD1 TYR A 65 8.341 11.663 2.064 1.00 0.00 C ATOM 931 CD2 TYR A 65 10.176 12.989 2.805 1.00 0.00 C ATOM 932 CE1 TYR A 65 8.266 11.065 3.307 1.00 0.00 C ATOM 933 CE2 TYR A 65 10.109 12.394 4.050 1.00 0.00 C ATOM 934 CZ TYR A 65 9.152 11.434 4.296 1.00 0.00 C ATOM 935 OH TYR A 65 9.078 10.845 5.536 1.00 0.00 O ATOM 0 H TYR A 65 10.735 11.728 -0.847 1.00 0.00 H new ATOM 0 HA TYR A 65 7.927 11.916 -0.360 1.00 0.00 H new ATOM 0 HB2 TYR A 65 10.415 13.526 0.213 1.00 0.00 H new ATOM 0 HB3 TYR A 65 8.845 14.256 0.485 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.646 11.370 1.291 1.00 0.00 H new ATOM 0 HD2 TYR A 65 10.926 13.743 2.617 1.00 0.00 H new ATOM 0 HE1 TYR A 65 7.517 10.312 3.503 1.00 0.00 H new ATOM 0 HE2 TYR A 65 10.803 12.680 4.826 1.00 0.00 H new ATOM 0 HH TYR A 65 8.611 9.987 5.463 1.00 0.00 H new ATOM 945 N VAL A 66 8.032 14.636 -1.536 1.00 0.00 N ATOM 946 CA VAL A 66 7.568 15.608 -2.521 1.00 0.00 C ATOM 947 C VAL A 66 8.505 16.808 -2.587 1.00 0.00 C ATOM 948 O VAL A 66 8.771 17.457 -1.574 1.00 0.00 O ATOM 949 CB VAL A 66 6.147 16.102 -2.193 1.00 0.00 C ATOM 950 CG1 VAL A 66 5.146 14.963 -2.309 1.00 0.00 C ATOM 951 CG2 VAL A 66 6.105 16.720 -0.803 1.00 0.00 C ATOM 0 H VAL A 66 8.121 15.008 -0.590 1.00 0.00 H new ATOM 0 HA VAL A 66 7.557 15.102 -3.487 1.00 0.00 H new ATOM 0 HB VAL A 66 5.873 16.870 -2.916 1.00 0.00 H new ATOM 0 HG11 VAL A 66 4.147 15.331 -2.074 1.00 0.00 H new ATOM 0 HG12 VAL A 66 5.158 14.570 -3.326 1.00 0.00 H new ATOM 0 HG13 VAL A 66 5.414 14.170 -1.611 1.00 0.00 H new ATOM 0 HG21 VAL A 66 5.093 17.064 -0.588 1.00 0.00 H new ATOM 0 HG22 VAL A 66 6.400 15.975 -0.064 1.00 0.00 H new ATOM 0 HG23 VAL A 66 6.792 17.565 -0.760 1.00 0.00 H new ATOM 961 N GLU A 67 9.004 17.099 -3.783 1.00 0.00 N ATOM 962 CA GLU A 67 9.912 18.222 -3.979 1.00 0.00 C ATOM 963 C GLU A 67 9.238 19.334 -4.777 1.00 0.00 C ATOM 964 O GLU A 67 9.611 20.510 -4.584 1.00 0.00 O ATOM 965 CB GLU A 67 11.182 17.760 -4.695 1.00 0.00 C ATOM 966 CG GLU A 67 12.445 18.441 -4.194 1.00 0.00 C ATOM 967 CD GLU A 67 13.648 17.518 -4.205 1.00 0.00 C ATOM 968 OE1 GLU A 67 13.690 16.608 -5.059 1.00 0.00 O ATOM 969 OE2 GLU A 67 14.548 17.706 -3.359 1.00 0.00 O ATOM 970 OXT GLU A 67 8.344 19.019 -5.590 1.00 0.00 O ATOM 0 H GLU A 67 8.795 16.573 -4.631 1.00 0.00 H new ATOM 0 HA GLU A 67 10.180 18.615 -2.999 1.00 0.00 H new ATOM 0 HB2 GLU A 67 11.287 16.682 -4.571 1.00 0.00 H new ATOM 0 HB3 GLU A 67 11.076 17.950 -5.763 1.00 0.00 H new ATOM 0 HG2 GLU A 67 12.654 19.312 -4.815 1.00 0.00 H new ATOM 0 HG3 GLU A 67 12.280 18.804 -3.180 1.00 0.00 H new TER 977 GLU A 67